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 3c9h_1_A DATA FIRST_RESID 16 DATA SEQUENCE PALAQVAVFP ALSGXXXXQT LVVYSSLDEP LATPMIEGFQ KANPDIAVHY DATA SEQUENCE EDMLTGEIYD RIVKETDAGK KTADFAFSSA MDLQVKLSND GYAQRSDLAM DATA SEQUENCE SARWPAWANW RNTAYALTFE PAVFVYHKPS FTTEKPPATR AEFVDYLERH DATA SEQUENCE AKEVHGRIAT YDIERXGVGF LFMSRDQEQF GDIWSVIKAM GAAGVKVYST DATA SEQUENCE SSAILERVSD GRFVLGYNIL GSYAADWASR HPDVGIVLPK DYTVVMSRIG DATA SEQUENCE LVPEAAANPE LGRRYLEFFM SKEGQTIMAR QLQIPAVSPE VAGENTANTM DATA SEQUENCE QAIHGAQLRP VPVSPGLMVY LDQVKRSRLI ERWNEALRS 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.293 177.300 -0.012 0.000 1.155 16 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 16 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 17 A N 1.991 124.798 122.820 -0.022 0.000 2.354 17 A HA 0.645 4.966 4.320 0.002 0.000 0.281 17 A C -0.081 177.482 177.584 -0.034 0.000 1.174 17 A CA -0.315 51.701 52.037 -0.036 0.000 0.828 17 A CB -0.124 18.843 19.000 -0.055 0.000 1.099 17 A HN 0.473 nan 8.150 nan 0.000 0.516 18 L N 1.713 122.918 121.223 -0.028 0.000 2.334 18 L HA 0.851 5.193 4.340 0.002 0.000 0.272 18 L C 0.309 177.162 176.870 -0.030 0.000 1.020 18 L CA -0.549 54.281 54.840 -0.017 0.000 0.812 18 L CB 1.983 44.046 42.059 0.007 0.000 1.264 18 L HN 0.781 nan 8.230 nan 0.000 0.439 19 A N 1.491 124.301 122.820 -0.016 0.000 2.540 19 A HA 0.574 4.896 4.320 0.002 0.000 0.297 19 A C -1.511 176.085 177.584 0.021 0.000 1.056 19 A CA -0.730 51.298 52.037 -0.014 0.000 0.700 19 A CB 1.798 20.764 19.000 -0.056 0.000 1.280 19 A HN 0.550 nan 8.150 nan 0.000 0.398 20 Q N 1.608 121.438 119.800 0.050 0.000 2.331 20 Q HA 0.446 4.788 4.340 0.002 0.000 0.257 20 Q C -0.616 175.436 176.000 0.087 0.000 0.957 20 Q CA -0.365 55.480 55.803 0.070 0.000 0.923 20 Q CB 1.756 30.552 28.738 0.097 0.000 1.212 20 Q HN 0.462 nan 8.270 nan 0.000 0.443 21 V N 1.584 121.526 119.914 0.047 0.000 2.427 21 V HA 0.704 4.826 4.120 0.002 0.000 0.286 21 V C -0.154 175.934 176.094 -0.009 0.000 1.034 21 V CA -0.712 61.594 62.300 0.011 0.000 0.893 21 V CB 1.461 33.252 31.823 -0.054 0.000 0.982 21 V HN 0.808 nan 8.190 nan 0.000 0.452 22 A N 4.699 127.542 122.820 0.038 0.000 2.343 22 A HA 0.813 5.134 4.320 0.002 0.000 0.308 22 A C -0.961 176.585 177.584 -0.063 0.000 1.092 22 A CA -0.506 51.511 52.037 -0.033 0.000 0.751 22 A CB 1.621 20.675 19.000 0.090 0.000 1.203 22 A HN 0.627 nan 8.150 nan 0.000 0.452 23 V N 2.950 122.731 119.914 -0.223 0.000 2.357 23 V HA 0.397 4.518 4.120 0.002 0.000 0.284 23 V C -1.028 174.962 176.094 -0.173 0.000 1.018 23 V CA -0.134 62.102 62.300 -0.106 0.000 0.841 23 V CB 0.575 32.338 31.823 -0.100 0.000 0.991 23 V HN 0.708 nan 8.190 nan 0.000 0.437 24 F N 6.327 126.298 119.950 0.034 0.000 2.334 24 F HA 0.477 5.006 4.527 0.003 0.000 0.367 24 F C -2.024 173.804 175.800 0.046 0.000 1.115 24 F CA -2.472 55.551 58.000 0.039 0.000 1.116 24 F CB 1.282 40.313 39.000 0.052 0.000 1.230 24 F HN 0.332 nan 8.300 nan 0.000 0.484 25 P HA 0.077 nan 4.420 nan 0.000 0.269 25 P C -0.510 176.856 177.300 0.110 0.000 1.215 25 P CA -0.355 62.808 63.100 0.105 0.000 0.780 25 P CB 0.628 32.362 31.700 0.056 0.000 0.898 26 A N 2.725 125.593 122.820 0.081 0.000 2.567 26 A HA -0.023 4.298 4.320 0.002 0.000 0.240 26 A C 1.517 179.124 177.584 0.038 0.000 1.053 26 A CA 0.161 52.231 52.037 0.055 0.000 0.755 26 A CB -0.776 18.245 19.000 0.035 0.000 0.978 26 A HN 0.645 nan 8.150 nan 0.000 0.507 27 L N 2.763 123.999 121.223 0.022 0.000 2.131 27 L HA -0.174 4.168 4.340 0.002 0.000 0.210 27 L C 2.709 179.580 176.870 0.002 0.000 1.092 27 L CA 1.814 56.661 54.840 0.011 0.000 0.759 27 L CB -0.472 41.582 42.059 -0.008 0.000 0.903 27 L HN 0.976 nan 8.230 nan 0.000 0.435 28 S N -0.499 115.197 115.700 -0.006 0.000 2.555 28 S HA 0.140 4.611 4.470 0.002 0.000 0.230 28 S C 1.162 175.761 174.600 -0.000 0.000 0.978 28 S CA 0.238 58.433 58.200 -0.008 0.000 0.934 28 S CB -0.525 62.666 63.200 -0.015 0.000 0.766 28 S HN 0.592 nan 8.310 nan 0.000 0.533 35 T N 2.401 116.984 114.554 0.048 0.000 2.770 35 T HA 0.422 4.773 4.350 0.002 0.000 0.283 35 T C -0.520 174.200 174.700 0.033 0.000 0.988 35 T CA -0.534 61.606 62.100 0.066 0.000 0.957 35 T CB 0.790 69.707 68.868 0.082 0.000 0.930 35 T HN 0.382 nan 8.240 nan 0.000 0.443 36 L N 5.461 126.705 121.223 0.035 0.000 2.360 36 L HA 0.487 4.829 4.340 0.002 0.000 0.276 36 L C -0.663 176.172 176.870 -0.059 0.000 1.121 36 L CA 0.047 54.855 54.840 -0.054 0.000 0.845 36 L CB 0.447 42.423 42.059 -0.139 0.000 1.143 36 L HN 0.408 nan 8.230 nan 0.000 0.452 37 V N 6.248 126.092 119.914 -0.118 0.000 2.398 37 V HA 0.475 4.596 4.120 0.002 0.000 0.286 37 V C -0.312 175.669 176.094 -0.189 0.000 1.026 37 V CA -0.602 61.626 62.300 -0.120 0.000 0.868 37 V CB 1.626 33.319 31.823 -0.215 0.000 0.982 37 V HN 0.555 nan 8.190 nan 0.000 0.443 38 V N 5.418 125.273 119.914 -0.097 0.000 2.487 38 V HA 0.460 4.581 4.120 0.002 0.000 0.298 38 V C -1.092 175.001 176.094 -0.000 0.000 1.028 38 V CA -0.828 61.387 62.300 -0.142 0.000 0.860 38 V CB 1.679 33.397 31.823 -0.175 0.000 0.991 38 V HN 0.678 nan 8.190 nan 0.000 0.427 39 Y N 2.598 122.803 120.300 -0.159 0.000 2.367 39 Y HA 0.716 5.267 4.550 0.002 0.000 0.342 39 Y C 0.553 176.352 175.900 -0.168 0.000 0.979 39 Y CA -0.961 57.037 58.100 -0.170 0.000 1.161 39 Y CB 1.671 40.058 38.460 -0.122 0.000 1.155 39 Y HN 0.616 nan 8.280 nan 0.000 0.503 40 S N 0.800 116.468 115.700 -0.053 0.000 2.546 40 S HA 0.440 4.911 4.470 0.002 0.000 0.274 40 S C 0.424 175.062 174.600 0.064 0.000 1.121 40 S CA -0.232 57.988 58.200 0.033 0.000 0.887 40 S CB 1.128 64.392 63.200 0.106 0.000 1.094 40 S HN 0.601 nan 8.310 nan 0.000 0.474 41 S N 3.297 119.057 115.700 0.101 0.000 2.556 41 S HA 0.207 4.678 4.470 0.002 0.000 0.216 41 S C 0.423 175.179 174.600 0.259 0.000 0.970 41 S CA -0.189 58.081 58.200 0.117 0.000 0.912 41 S CB -0.343 62.869 63.200 0.020 0.000 0.790 41 S HN 0.621 nan 8.310 nan 0.000 0.504 42 L N 3.872 125.327 121.223 0.386 0.000 2.433 42 L HA 0.340 4.682 4.340 0.002 0.000 0.275 42 L C -1.011 176.149 176.870 0.484 0.000 1.128 42 L CA -0.067 55.088 54.840 0.524 0.000 0.875 42 L CB -0.283 42.201 42.059 0.710 0.000 1.171 42 L HN 0.026 nan 8.230 nan 0.000 0.463 43 D N 4.202 124.805 120.400 0.337 0.000 2.531 43 D HA -0.086 4.556 4.640 0.002 0.000 0.239 43 D C 1.150 177.570 176.300 0.201 0.000 1.144 43 D CA 0.261 54.373 54.000 0.186 0.000 0.869 43 D CB 0.652 41.407 40.800 -0.074 0.000 1.160 43 D HN 0.595 nan 8.370 nan 0.000 0.484 44 E N 3.388 123.736 120.200 0.246 0.000 2.097 44 E HA -0.189 4.162 4.350 0.002 0.000 0.196 44 E C -1.010 175.625 176.600 0.058 0.000 1.000 44 E CA 1.336 57.839 56.400 0.172 0.000 0.804 44 E CB -0.672 29.171 29.700 0.238 0.000 0.740 44 E HN 0.330 nan 8.360 nan 0.000 0.454 45 P HA -0.111 nan 4.420 nan 0.000 0.218 45 P C 1.482 178.790 177.300 0.014 0.000 1.149 45 P CA 0.697 63.812 63.100 0.025 0.000 0.817 45 P CB -0.046 31.654 31.700 0.000 0.000 0.785 46 L N -0.732 120.503 121.223 0.019 0.000 2.240 46 L HA 0.088 4.430 4.340 0.002 0.000 0.211 46 L C 2.175 179.092 176.870 0.079 0.000 1.106 46 L CA 1.220 56.089 54.840 0.049 0.000 0.793 46 L CB -1.607 40.488 42.059 0.059 0.000 0.927 46 L HN -0.120 nan 8.230 nan 0.000 0.446 47 A N -2.061 120.799 122.820 0.066 0.000 2.066 47 A HA -0.101 4.220 4.320 0.002 0.000 0.218 47 A C 2.197 179.725 177.584 -0.094 0.000 1.157 47 A CA 1.604 53.655 52.037 0.023 0.000 0.670 47 A CB -0.725 18.202 19.000 -0.122 0.000 0.804 47 A HN 0.404 nan 8.150 nan 0.000 0.453 48 T N 1.091 115.596 114.554 -0.082 0.000 2.720 48 T HA -0.091 4.260 4.350 0.002 0.000 0.268 48 T C -0.249 174.404 174.700 -0.078 0.000 1.037 48 T CA 1.949 63.997 62.100 -0.087 0.000 1.144 48 T CB -1.072 67.825 68.868 0.049 0.000 0.864 48 T HN 0.406 nan 8.240 nan 0.000 0.444 49 P HA -0.003 nan 4.420 nan 0.000 0.218 49 P C 1.590 178.882 177.300 -0.014 0.000 1.149 49 P CA 0.908 64.000 63.100 -0.014 0.000 0.817 49 P CB -0.093 31.610 31.700 0.004 0.000 0.785 50 M N -1.532 118.053 119.600 -0.026 0.000 2.099 50 M HA -0.066 4.415 4.480 0.002 0.000 0.262 50 M C 2.200 178.484 176.300 -0.027 0.000 1.067 50 M CA 1.555 56.846 55.300 -0.015 0.000 1.124 50 M CB -1.444 31.067 32.600 -0.149 0.000 1.353 50 M HN -0.025 nan 8.290 nan 0.000 0.410 51 I N 0.191 120.712 120.570 -0.081 0.000 2.163 51 I HA -0.299 3.872 4.170 0.002 0.000 0.243 51 I C 2.273 178.290 176.117 -0.167 0.000 1.085 51 I CA 1.397 62.596 61.300 -0.168 0.000 1.347 51 I CB -0.420 37.212 38.000 -0.613 0.000 1.044 51 I HN 0.369 nan 8.210 nan 0.000 0.408 52 E N 0.678 120.781 120.200 -0.161 0.000 2.077 52 E HA -0.176 4.175 4.350 0.002 0.000 0.193 52 E C 2.326 178.866 176.600 -0.100 0.000 0.989 52 E CA 1.231 57.577 56.400 -0.091 0.000 0.800 52 E CB -0.374 29.304 29.700 -0.036 0.000 0.746 52 E HN 0.614 nan 8.360 nan 0.000 0.452 53 G N 0.890 109.634 108.800 -0.094 0.000 2.421 53 G HA2 -0.291 3.671 3.960 0.002 0.000 0.216 53 G HA3 -0.291 3.671 3.960 0.002 0.000 0.216 53 G C 1.371 175.972 174.900 -0.499 0.000 1.171 53 G CA 0.585 45.629 45.100 -0.094 0.000 0.775 53 G HN 0.240 nan 8.290 nan 0.000 0.543 54 F N 1.399 120.698 119.950 -1.085 0.000 2.095 54 F HA -0.118 4.411 4.527 0.002 0.000 0.298 54 F C 2.939 178.463 175.800 -0.460 0.000 1.104 54 F CA 2.187 59.510 58.000 -1.129 0.000 1.232 54 F CB -0.242 38.297 39.000 -0.768 0.000 0.987 54 F HN 0.185 nan 8.300 nan 0.000 0.475 55 Q N 0.112 119.737 119.800 -0.292 0.000 2.079 55 Q HA -0.201 4.140 4.340 0.002 0.000 0.200 55 Q C 2.211 178.067 176.000 -0.240 0.000 0.974 55 Q CA 1.659 57.317 55.803 -0.241 0.000 0.840 55 Q CB -0.228 28.478 28.738 -0.054 0.000 0.898 55 Q HN 0.464 nan 8.270 nan 0.000 0.430 56 K N 0.471 120.758 120.400 -0.188 0.000 2.103 56 K HA -0.135 4.186 4.320 0.002 0.000 0.207 56 K C 2.018 178.521 176.600 -0.162 0.000 1.048 56 K CA 1.253 57.460 56.287 -0.133 0.000 0.930 56 K CB -0.145 32.307 32.500 -0.080 0.000 0.716 56 K HN 0.126 nan 8.250 nan 0.000 0.444 57 A N 1.262 123.940 122.820 -0.237 0.000 2.014 57 A HA -0.065 4.256 4.320 0.002 0.000 0.218 57 A C 0.618 178.029 177.584 -0.288 0.000 1.163 57 A CA 0.965 52.870 52.037 -0.219 0.000 0.652 57 A CB 0.043 18.927 19.000 -0.193 0.000 0.808 57 A HN 0.236 nan 8.150 nan 0.000 0.449 58 N N -0.273 118.170 118.700 -0.428 0.000 2.791 58 N HA 0.178 4.919 4.740 0.002 0.000 0.265 58 N C -2.582 172.762 175.510 -0.278 0.000 1.580 58 N CA -0.960 51.841 53.050 -0.415 0.000 0.809 58 N CB 1.299 39.336 38.487 -0.749 0.000 1.178 58 N HN 0.175 nan 8.380 nan 0.000 0.499 59 P HA -0.032 nan 4.420 nan 0.000 0.228 59 P C 0.269 177.531 177.300 -0.064 0.000 1.151 59 P CA 1.034 64.073 63.100 -0.101 0.000 0.770 59 P CB 0.507 32.163 31.700 -0.072 0.000 0.786 60 D N -0.771 119.588 120.400 -0.067 0.000 2.339 60 D HA 0.090 4.732 4.640 0.002 0.000 0.217 60 D C 0.465 176.760 176.300 -0.008 0.000 1.050 60 D CA 0.279 54.261 54.000 -0.030 0.000 0.856 60 D CB 0.384 41.167 40.800 -0.028 0.000 0.922 60 D HN 0.158 nan 8.370 nan 0.000 0.518 61 I N 1.449 122.011 120.570 -0.013 0.000 2.339 61 I HA 0.356 4.527 4.170 0.002 0.000 0.290 61 I C 0.556 176.737 176.117 0.107 0.000 0.994 61 I CA -1.419 59.916 61.300 0.058 0.000 1.191 61 I CB 0.803 38.867 38.000 0.106 0.000 1.343 61 I HN -0.235 nan 8.210 nan 0.000 0.458 62 A N 6.743 129.632 122.820 0.115 0.000 2.371 62 A HA 0.618 4.939 4.320 0.002 0.000 0.257 62 A C -0.222 177.470 177.584 0.180 0.000 1.089 62 A CA -0.304 51.821 52.037 0.147 0.000 0.794 62 A CB 0.665 19.739 19.000 0.124 0.000 1.029 62 A HN 0.478 nan 8.150 nan 0.000 0.488 63 V N 3.586 123.637 119.914 0.228 0.000 2.443 63 V HA 0.244 4.365 4.120 0.002 0.000 0.293 63 V C -0.390 175.899 176.094 0.325 0.000 1.021 63 V CA -0.508 61.918 62.300 0.210 0.000 0.848 63 V CB 1.344 33.242 31.823 0.125 0.000 0.998 63 V HN 0.946 nan 8.190 nan 0.000 0.424 64 H N 5.187 124.351 119.070 0.157 0.000 2.685 64 H HA 0.322 4.880 4.556 0.002 0.000 0.286 64 H C -1.738 173.713 175.328 0.205 0.000 1.102 64 H CA -0.371 55.785 56.048 0.180 0.000 1.254 64 H CB 0.655 30.479 29.762 0.104 0.000 1.397 64 H HN 0.686 nan 8.280 nan 0.000 0.473 65 Y N 4.855 125.274 120.300 0.197 0.000 2.342 65 Y HA 0.232 4.783 4.550 0.002 0.000 0.338 65 Y C -0.447 175.573 175.900 0.200 0.000 0.965 65 Y CA -0.569 57.661 58.100 0.217 0.000 1.159 65 Y CB 0.767 39.379 38.460 0.254 0.000 1.157 65 Y HN 0.521 nan 8.280 nan 0.000 0.486 66 E N 5.040 125.204 120.200 -0.060 0.000 2.092 66 E HA 0.093 4.444 4.350 0.002 0.000 0.271 66 E C -1.403 175.081 176.600 -0.193 0.000 0.919 66 E CA -0.743 55.642 56.400 -0.025 0.000 0.760 66 E CB 1.265 31.009 29.700 0.072 0.000 1.106 66 E HN 0.549 nan 8.360 nan 0.000 0.408 67 D N 5.265 125.652 120.400 -0.023 0.000 2.313 67 D HA 0.260 4.901 4.640 0.002 0.000 0.239 67 D C -0.512 175.813 176.300 0.041 0.000 1.142 67 D CA -0.236 53.804 54.000 0.067 0.000 0.847 67 D CB 0.394 41.361 40.800 0.278 0.000 1.082 67 D HN 0.469 nan 8.370 nan 0.000 0.480 68 M N 1.689 121.298 119.600 0.016 0.000 2.622 68 M HA 0.429 4.910 4.480 0.002 0.000 0.276 68 M C -1.334 174.973 176.300 0.012 0.000 1.265 68 M CA -1.071 54.225 55.300 -0.007 0.000 0.850 68 M CB 1.434 33.981 32.600 -0.088 0.000 1.720 68 M HN 0.018 nan 8.290 nan 0.000 0.465 69 L N 1.807 123.033 121.223 0.005 0.000 2.483 69 L HA 0.148 4.489 4.340 0.002 0.000 0.276 69 L C 1.715 178.564 176.870 -0.034 0.000 1.213 69 L CA 0.243 55.084 54.840 0.002 0.000 0.843 69 L CB 1.059 43.120 42.059 0.003 0.000 1.107 69 L HN 1.080 nan 8.230 nan 0.000 0.487 70 T N -1.475 113.043 114.554 -0.060 0.000 2.720 70 T HA -0.164 4.187 4.350 0.002 0.000 0.268 70 T C 1.719 176.372 174.700 -0.078 0.000 1.037 70 T CA 1.097 63.141 62.100 -0.092 0.000 1.144 70 T CB -0.645 68.129 68.868 -0.156 0.000 0.864 70 T HN 0.817 nan 8.240 nan 0.000 0.444 71 G N 1.017 109.764 108.800 -0.088 0.000 2.448 71 G HA2 -0.157 3.804 3.960 0.002 0.000 0.219 71 G HA3 -0.157 3.804 3.960 0.002 0.000 0.219 71 G C 1.535 176.427 174.900 -0.013 0.000 1.127 71 G CA 0.930 45.987 45.100 -0.073 0.000 0.766 71 G HN 0.578 nan 8.290 nan 0.000 0.552 72 E N 0.611 120.789 120.200 -0.037 0.000 2.112 72 E HA 0.033 4.384 4.350 0.002 0.000 0.190 72 E C 2.402 178.959 176.600 -0.071 0.000 0.979 72 E CA 0.333 56.699 56.400 -0.056 0.000 0.814 72 E CB -0.324 29.331 29.700 -0.075 0.000 0.762 72 E HN 0.480 nan 8.360 nan 0.000 0.460 73 I N 0.066 120.608 120.570 -0.047 0.000 2.127 73 I HA -0.310 3.861 4.170 0.002 0.000 0.241 73 I C 2.172 178.293 176.117 0.007 0.000 1.075 73 I CA 1.691 62.987 61.300 -0.007 0.000 1.334 73 I CB -0.503 37.505 38.000 0.013 0.000 1.040 73 I HN 0.203 nan 8.210 nan 0.000 0.405 74 Y N 2.049 122.278 120.300 -0.118 0.000 2.070 74 Y HA -0.346 4.205 4.550 0.002 0.000 0.280 74 Y C 2.313 178.111 175.900 -0.169 0.000 1.148 74 Y CA 2.073 60.077 58.100 -0.159 0.000 1.125 74 Y CB -0.390 37.958 38.460 -0.187 0.000 0.975 74 Y HN 0.186 nan 8.280 nan 0.000 0.492 75 D N -0.164 120.200 120.400 -0.060 0.000 2.123 75 D HA -0.206 4.436 4.640 0.002 0.000 0.196 75 D C 2.282 178.465 176.300 -0.194 0.000 0.992 75 D CA 1.667 55.581 54.000 -0.144 0.000 0.833 75 D CB -0.395 40.383 40.800 -0.035 0.000 0.954 75 D HN 0.375 nan 8.370 nan 0.000 0.455 76 R N 0.247 120.662 120.500 -0.142 0.000 2.073 76 R HA 0.004 4.345 4.340 0.002 0.000 0.229 76 R C 2.459 178.725 176.300 -0.058 0.000 1.120 76 R CA 0.673 56.709 56.100 -0.107 0.000 0.967 76 R CB -0.223 29.983 30.300 -0.157 0.000 0.862 76 R HN 0.126 nan 8.270 nan 0.000 0.436 77 I N 0.163 120.695 120.570 -0.064 0.000 2.226 77 I HA -0.265 3.906 4.170 0.002 0.000 0.245 77 I C 2.123 178.129 176.117 -0.185 0.000 1.100 77 I CA 1.030 62.292 61.300 -0.062 0.000 1.374 77 I CB -0.135 37.815 38.000 -0.083 0.000 1.057 77 I HN 0.063 nan 8.210 nan 0.000 0.413 78 V N 0.856 120.488 119.914 -0.469 0.000 2.295 78 V HA -0.299 3.823 4.120 0.002 0.000 0.246 78 V C 2.439 178.418 176.094 -0.191 0.000 1.049 78 V CA 1.871 63.806 62.300 -0.607 0.000 1.024 78 V CB -0.658 30.639 31.823 -0.877 0.000 0.648 78 V HN 0.373 nan 8.190 nan 0.000 0.447 79 K N -0.243 120.061 120.400 -0.160 0.000 2.026 79 K HA -0.210 4.111 4.320 0.002 0.000 0.208 79 K C 2.198 178.788 176.600 -0.018 0.000 1.048 79 K CA 1.881 58.126 56.287 -0.069 0.000 0.929 79 K CB -0.204 32.254 32.500 -0.069 0.000 0.713 79 K HN 0.558 nan 8.250 nan 0.000 0.439 80 E N -0.174 120.021 120.200 -0.007 0.000 2.047 80 E HA -0.131 4.220 4.350 0.002 0.000 0.191 80 E C 2.044 178.666 176.600 0.036 0.000 0.987 80 E CA 1.510 57.922 56.400 0.020 0.000 0.799 80 E CB -0.026 29.701 29.700 0.044 0.000 0.752 80 E HN 0.255 nan 8.360 nan 0.000 0.449 81 T N 1.279 115.875 114.554 0.070 0.000 2.708 81 T HA -0.148 4.204 4.350 0.002 0.000 0.266 81 T C 1.287 176.039 174.700 0.086 0.000 1.037 81 T CA 1.488 63.650 62.100 0.103 0.000 1.146 81 T CB -0.340 68.676 68.868 0.246 0.000 0.865 81 T HN 0.082 nan 8.240 nan 0.000 0.435 82 D N 1.460 121.932 120.400 0.121 0.000 2.182 82 D HA -0.010 4.631 4.640 0.002 0.000 0.201 82 D C 2.126 178.445 176.300 0.033 0.000 0.986 82 D CA 1.054 55.102 54.000 0.080 0.000 0.847 82 D CB -0.411 40.437 40.800 0.080 0.000 0.942 82 D HN 0.423 nan 8.370 nan 0.000 0.467 83 A N -0.306 122.529 122.820 0.024 0.000 2.209 83 A HA 0.300 4.621 4.320 0.002 0.000 0.212 83 A C 1.846 179.434 177.584 0.007 0.000 1.158 83 A CA 1.313 53.357 52.037 0.011 0.000 0.742 83 A CB -0.394 18.610 19.000 0.007 0.000 0.790 83 A HN 0.282 nan 8.150 nan 0.000 0.472 84 G N -0.940 107.864 108.800 0.007 0.000 2.148 84 G HA2 -0.267 3.694 3.960 0.002 0.000 0.254 84 G HA3 -0.267 3.694 3.960 0.002 0.000 0.254 84 G C 0.229 175.128 174.900 -0.001 0.000 0.981 84 G CA 0.700 45.800 45.100 -0.001 0.000 0.670 84 G HN 0.614 nan 8.290 nan 0.000 0.528 85 K N -0.076 120.326 120.400 0.004 0.000 2.109 85 K HA 0.556 4.878 4.320 0.002 0.000 0.243 85 K C 0.549 177.149 176.600 -0.001 0.000 1.006 85 K CA -0.872 55.416 56.287 0.002 0.000 0.917 85 K CB 0.724 33.228 32.500 0.006 0.000 1.081 85 K HN -0.064 nan 8.250 nan 0.000 0.468 86 K N 0.770 121.165 120.400 -0.008 0.000 2.138 86 K HA 0.218 4.539 4.320 0.002 0.000 0.251 86 K C 0.292 176.882 176.600 -0.017 0.000 1.015 86 K CA -0.033 56.243 56.287 -0.019 0.000 0.917 86 K CB 1.499 33.981 32.500 -0.030 0.000 1.021 86 K HN 0.598 nan 8.250 nan 0.000 0.485 87 T N -1.174 113.351 114.554 -0.049 0.000 2.626 87 T HA 0.577 4.928 4.350 0.002 0.000 0.279 87 T C -1.072 173.480 174.700 -0.246 0.000 0.983 87 T CA -0.395 61.658 62.100 -0.077 0.000 1.059 87 T CB 0.995 69.843 68.868 -0.033 0.000 1.396 87 T HN 0.570 nan 8.240 nan 0.000 0.519 88 A N 0.799 123.265 122.820 -0.590 0.000 2.492 88 A HA 0.268 4.589 4.320 0.002 0.000 0.236 88 A C 0.784 178.146 177.584 -0.369 0.000 1.078 88 A CA 0.202 51.773 52.037 -0.778 0.000 0.773 88 A CB -0.243 17.866 19.000 -1.486 0.000 1.023 88 A HN 0.859 nan 8.150 nan 0.000 0.504 89 D N -0.858 119.380 120.400 -0.269 0.000 2.305 89 D HA 0.138 4.779 4.640 0.002 0.000 0.206 89 D C -0.559 175.731 176.300 -0.016 0.000 0.974 89 D CA 1.265 55.189 54.000 -0.128 0.000 0.871 89 D CB 0.176 40.907 40.800 -0.115 0.000 0.947 89 D HN 0.357 nan 8.370 nan 0.000 0.516 90 F N 0.554 120.342 119.950 -0.271 0.000 2.588 90 F HA 0.514 5.042 4.527 0.002 0.000 0.314 90 F C -1.622 174.074 175.800 -0.174 0.000 1.134 90 F CA -1.385 56.495 58.000 -0.200 0.000 0.961 90 F CB 1.593 40.447 39.000 -0.243 0.000 1.239 90 F HN -0.226 nan 8.300 nan 0.000 0.448 91 A N 5.483 127.922 122.820 -0.634 0.000 2.318 91 A HA 0.759 5.080 4.320 0.002 0.000 0.317 91 A C -2.169 175.065 177.584 -0.583 0.000 1.159 91 A CA -0.437 51.339 52.037 -0.434 0.000 0.799 91 A CB 0.605 19.470 19.000 -0.225 0.000 1.194 91 A HN 0.641 nan 8.150 nan 0.000 0.479 92 F N 2.559 122.215 119.950 -0.490 0.000 2.553 92 F HA 0.664 5.192 4.527 0.002 0.000 0.335 92 F C -0.234 175.512 175.800 -0.090 0.000 1.148 92 F CA -0.374 57.430 58.000 -0.327 0.000 0.963 92 F CB 1.812 40.706 39.000 -0.176 0.000 1.217 92 F HN 0.516 nan 8.300 nan 0.000 0.441 93 S N 2.598 118.075 115.700 -0.372 0.000 2.536 93 S HA 0.421 4.892 4.470 0.002 0.000 0.271 93 S C 0.284 174.691 174.600 -0.322 0.000 1.134 93 S CA 0.009 58.031 58.200 -0.297 0.000 0.897 93 S CB 1.441 64.536 63.200 -0.175 0.000 1.094 93 S HN 0.701 nan 8.310 nan 0.000 0.473 94 S N 2.574 118.103 115.700 -0.285 0.000 2.562 94 S HA 0.235 4.706 4.470 0.002 0.000 0.221 94 S C 0.873 175.309 174.600 -0.273 0.000 0.975 94 S CA 0.293 58.337 58.200 -0.259 0.000 0.918 94 S CB -0.147 62.899 63.200 -0.256 0.000 0.772 94 S HN 1.050 nan 8.310 nan 0.000 0.531 95 A N 2.065 124.729 122.820 -0.261 0.000 2.915 95 A HA 0.572 4.893 4.320 0.002 0.000 0.292 95 A C 1.171 178.593 177.584 -0.269 0.000 1.632 95 A CA -0.551 51.322 52.037 -0.274 0.000 1.337 95 A CB -0.706 18.137 19.000 -0.261 0.000 1.111 95 A HN 0.504 nan 8.150 nan 0.000 0.569 96 M N 0.905 120.355 119.600 -0.251 0.000 2.108 96 M HA -0.178 4.303 4.480 0.002 0.000 0.261 96 M C 1.946 177.913 176.300 -0.555 0.000 1.066 96 M CA 1.993 57.147 55.300 -0.244 0.000 1.107 96 M CB -0.491 32.077 32.600 -0.054 0.000 1.356 96 M HN 0.854 nan 8.290 nan 0.000 0.406 97 D N 0.954 120.891 120.400 -0.772 0.000 2.117 97 D HA -0.180 4.462 4.640 0.002 0.000 0.197 97 D C 1.879 177.795 176.300 -0.640 0.000 0.987 97 D CA 1.480 54.808 54.000 -1.120 0.000 0.829 97 D CB -0.871 39.526 40.800 -0.670 0.000 0.961 97 D HN 0.397 nan 8.370 nan 0.000 0.460 98 L N -0.355 120.590 121.223 -0.462 0.000 2.156 98 L HA -0.110 4.231 4.340 0.002 0.000 0.208 98 L C 2.802 179.557 176.870 -0.191 0.000 1.095 98 L CA 0.834 55.437 54.840 -0.394 0.000 0.770 98 L CB -0.406 41.416 42.059 -0.395 0.000 0.914 98 L HN -0.010 nan 8.230 nan 0.000 0.439 99 Q N -0.294 119.377 119.800 -0.215 0.000 2.083 99 Q HA -0.113 4.228 4.340 0.002 0.000 0.198 99 Q C 2.447 178.340 176.000 -0.179 0.000 0.969 99 Q CA 1.238 56.956 55.803 -0.141 0.000 0.838 99 Q CB -0.292 28.370 28.738 -0.126 0.000 0.900 99 Q HN 0.374 nan 8.270 nan 0.000 0.436 100 V N 1.473 121.202 119.914 -0.309 0.000 2.358 100 V HA -0.243 3.878 4.120 0.002 0.000 0.246 100 V C 2.468 178.341 176.094 -0.368 0.000 1.047 100 V CA 1.830 63.885 62.300 -0.409 0.000 1.035 100 V CB -0.513 31.055 31.823 -0.425 0.000 0.658 100 V HN 0.335 nan 8.190 nan 0.000 0.452 101 K N 0.082 120.322 120.400 -0.267 0.000 2.032 101 K HA -0.203 4.119 4.320 0.002 0.000 0.209 101 K C 2.146 178.754 176.600 0.013 0.000 1.048 101 K CA 1.752 57.967 56.287 -0.120 0.000 0.927 101 K CB -0.307 32.128 32.500 -0.110 0.000 0.712 101 K HN 0.373 nan 8.250 nan 0.000 0.441 102 L N 0.571 121.833 121.223 0.065 0.000 2.013 102 L HA -0.255 4.087 4.340 0.002 0.000 0.212 102 L C 2.516 179.468 176.870 0.136 0.000 1.073 102 L CA 1.637 56.541 54.840 0.107 0.000 0.753 102 L CB -0.472 41.614 42.059 0.044 0.000 0.890 102 L HN 0.229 nan 8.230 nan 0.000 0.432 103 S N -0.615 115.096 115.700 0.018 0.000 2.368 103 S HA -0.184 4.287 4.470 0.002 0.000 0.224 103 S C 1.790 176.448 174.600 0.096 0.000 1.029 103 S CA 1.322 59.569 58.200 0.078 0.000 0.988 103 S CB -0.464 62.741 63.200 0.008 0.000 0.838 103 S HN 0.455 nan 8.310 nan 0.000 0.462 104 N N 0.907 119.515 118.700 -0.153 0.000 2.223 104 N HA -0.125 4.616 4.740 0.002 0.000 0.185 104 N C 0.164 175.745 175.510 0.119 0.000 1.016 104 N CA 1.128 54.170 53.050 -0.014 0.000 0.863 104 N CB -0.032 38.371 38.487 -0.140 0.000 0.983 104 N HN 0.244 nan 8.380 nan 0.000 0.429 105 D N -0.891 119.594 120.400 0.141 0.000 2.328 105 D HA 0.164 4.805 4.640 0.002 0.000 0.221 105 D C 1.008 177.347 176.300 0.065 0.000 1.072 105 D CA 0.469 54.571 54.000 0.171 0.000 0.850 105 D CB 0.232 41.219 40.800 0.313 0.000 0.922 105 D HN 0.438 nan 8.370 nan 0.000 0.516 106 G N 0.434 109.267 108.800 0.056 0.000 2.157 106 G HA2 -0.340 3.621 3.960 0.002 0.000 0.239 106 G HA3 -0.340 3.621 3.960 0.002 0.000 0.239 106 G C 0.667 175.453 174.900 -0.190 0.000 0.982 106 G CA -0.120 44.931 45.100 -0.080 0.000 0.650 106 G HN 0.373 nan 8.290 nan 0.000 0.527 107 Y N 0.891 121.194 120.300 0.004 0.000 2.511 107 Y HA 0.576 5.128 4.550 0.002 0.000 0.279 107 Y C 1.923 177.816 175.900 -0.012 0.000 1.157 107 Y CA 0.839 58.924 58.100 -0.025 0.000 1.300 107 Y CB 0.317 38.734 38.460 -0.072 0.000 1.052 107 Y HN 0.596 nan 8.280 nan 0.000 0.529 108 A N 0.529 123.427 122.820 0.130 0.000 2.288 108 A HA 0.718 5.039 4.320 0.002 0.000 0.328 108 A C -0.560 177.072 177.584 0.080 0.000 1.123 108 A CA -0.706 51.394 52.037 0.105 0.000 0.861 108 A CB 0.985 20.067 19.000 0.137 0.000 1.272 108 A HN 0.274 nan 8.150 nan 0.000 0.490 109 Q N 0.106 119.951 119.800 0.076 0.000 2.423 109 Q HA 0.614 4.955 4.340 0.002 0.000 0.278 109 Q C -0.568 175.477 176.000 0.075 0.000 1.097 109 Q CA -0.936 54.902 55.803 0.059 0.000 0.809 109 Q CB 1.788 30.548 28.738 0.035 0.000 1.391 109 Q HN 0.714 nan 8.270 nan 0.000 0.428 110 R N 0.776 121.307 120.500 0.051 0.000 2.590 110 R HA 0.221 4.563 4.340 0.002 0.000 0.274 110 R C -0.979 175.368 176.300 0.079 0.000 1.061 110 R CA 0.313 56.442 56.100 0.048 0.000 1.081 110 R CB 0.590 30.893 30.300 0.005 0.000 0.984 110 R HN 0.712 nan 8.270 nan 0.000 0.448 111 S N 3.406 119.185 115.700 0.132 0.000 2.653 111 S HA 0.150 4.621 4.470 0.002 0.000 0.272 111 S C -1.551 173.134 174.600 0.143 0.000 1.221 111 S CA -0.836 57.449 58.200 0.142 0.000 1.149 111 S CB 1.083 64.404 63.200 0.201 0.000 1.029 111 S HN 0.529 nan 8.310 nan 0.000 0.481 112 D N 3.549 123.994 120.400 0.074 0.000 2.411 112 D HA 0.396 5.037 4.640 0.002 0.000 0.225 112 D C -0.045 176.271 176.300 0.027 0.000 1.156 112 D CA 0.089 54.124 54.000 0.058 0.000 0.874 112 D CB 0.625 41.445 40.800 0.034 0.000 1.034 112 D HN 0.353 nan 8.370 nan 0.000 0.502 113 L N 0.501 121.729 121.223 0.008 0.000 2.235 113 L HA 0.540 4.881 4.340 0.002 0.000 0.260 113 L C 1.762 178.613 176.870 -0.032 0.000 1.025 113 L CA -1.042 53.772 54.840 -0.043 0.000 0.836 113 L CB 1.033 43.010 42.059 -0.137 0.000 1.395 113 L HN 0.220 nan 8.230 nan 0.000 0.443 114 A N 0.541 123.336 122.820 -0.041 0.000 1.869 114 A HA -0.172 4.149 4.320 0.002 0.000 0.218 114 A C 1.714 179.296 177.584 -0.003 0.000 1.203 114 A CA 1.862 53.887 52.037 -0.019 0.000 0.638 114 A CB -0.416 18.570 19.000 -0.024 0.000 0.831 114 A HN 0.676 nan 8.150 nan 0.000 0.450 115 M N 0.354 119.936 119.600 -0.030 0.000 2.563 115 M HA 0.088 4.570 4.480 0.002 0.000 0.231 115 M C 1.835 178.196 176.300 0.102 0.000 1.136 115 M CA 0.477 55.807 55.300 0.050 0.000 1.026 115 M CB -0.921 31.723 32.600 0.074 0.000 1.597 115 M HN 0.437 nan 8.290 nan 0.000 0.495 116 S N 1.532 117.259 115.700 0.045 0.000 2.353 116 S HA -0.126 4.345 4.470 0.002 0.000 0.222 116 S C 2.079 176.807 174.600 0.213 0.000 1.035 116 S CA 1.684 59.977 58.200 0.155 0.000 1.025 116 S CB -0.188 63.104 63.200 0.153 0.000 0.902 116 S HN 0.614 nan 8.310 nan 0.000 0.440 117 A N 1.386 124.287 122.820 0.135 0.000 1.972 117 A HA -0.044 4.277 4.320 0.002 0.000 0.219 117 A C 2.047 179.705 177.584 0.123 0.000 1.169 117 A CA 1.096 53.200 52.037 0.111 0.000 0.635 117 A CB -0.324 18.718 19.000 0.069 0.000 0.810 117 A HN 0.392 nan 8.150 nan 0.000 0.446 118 R N -2.105 118.480 120.500 0.141 0.000 2.317 118 R HA 0.024 4.365 4.340 0.002 0.000 0.208 118 R C 0.094 176.482 176.300 0.146 0.000 0.914 118 R CA -0.465 55.705 56.100 0.117 0.000 1.060 118 R CB 0.034 30.388 30.300 0.089 0.000 1.015 118 R HN 0.711 nan 8.270 nan 0.000 0.498 119 W N 3.578 124.883 121.300 0.009 0.000 2.210 119 W HA 0.088 4.749 4.660 0.002 0.000 0.330 119 W C -2.232 174.253 176.519 -0.057 0.000 1.334 119 W CA -1.907 55.432 57.345 -0.010 0.000 1.227 119 W CB 0.521 30.023 29.460 0.070 0.000 1.178 119 W HN -0.112 nan 8.180 nan 0.000 0.560 120 P HA -0.080 nan 4.420 nan 0.000 0.263 120 P C 0.304 177.427 177.300 -0.296 0.000 1.175 120 P CA 0.761 63.612 63.100 -0.416 0.000 0.761 120 P CB 0.643 31.950 31.700 -0.656 0.000 0.794 121 A N 5.448 128.230 122.820 -0.063 0.000 1.933 121 A HA -0.160 4.161 4.320 0.002 0.000 0.218 121 A C 1.883 179.521 177.584 0.090 0.000 1.175 121 A CA 1.370 53.434 52.037 0.044 0.000 0.628 121 A CB -1.517 17.539 19.000 0.094 0.000 0.814 121 A HN 0.855 nan 8.150 nan 0.000 0.444 122 W N -0.844 120.516 121.300 0.099 0.000 2.364 122 W HA 0.080 4.742 4.660 0.002 0.000 0.281 122 W C 1.309 177.941 176.519 0.188 0.000 1.219 122 W CA 1.005 58.424 57.345 0.124 0.000 1.220 122 W CB -0.631 28.887 29.460 0.097 0.000 1.127 122 W HN 0.408 nan 8.180 nan 0.000 0.556 123 A N 0.881 123.361 122.820 -0.567 0.000 2.423 123 A HA 0.138 4.459 4.320 0.002 0.000 0.246 123 A C 0.010 177.657 177.584 0.105 0.000 1.278 123 A CA -0.062 51.653 52.037 -0.535 0.000 0.903 123 A CB -0.638 17.635 19.000 -1.211 0.000 0.997 123 A HN 0.192 nan 8.150 nan 0.000 0.510 124 N N -0.592 118.175 118.700 0.112 0.000 2.519 124 N HA 0.227 4.968 4.740 0.002 0.000 0.286 124 N C -1.955 173.592 175.510 0.063 0.000 1.079 124 N CA -0.416 52.663 53.050 0.048 0.000 0.878 124 N CB 0.868 39.423 38.487 0.113 0.000 1.375 124 N HN 0.278 nan 8.380 nan 0.000 0.514 125 W N 5.726 126.938 121.300 -0.147 0.000 2.311 125 W HA 0.412 5.073 4.660 0.002 0.000 0.317 125 W C 0.489 176.918 176.519 -0.150 0.000 1.065 125 W CA -0.295 56.998 57.345 -0.086 0.000 1.364 125 W CB 0.300 29.747 29.460 -0.021 0.000 1.233 125 W HN 0.627 nan 8.180 nan 0.000 0.409 126 R N 4.983 125.151 120.500 -0.553 0.000 3.516 126 R HA -0.390 3.951 4.340 0.002 0.000 0.271 126 R C 0.418 176.512 176.300 -0.343 0.000 1.098 126 R CA 1.159 56.910 56.100 -0.582 0.000 0.732 126 R CB -2.166 27.500 30.300 -1.056 0.000 1.152 126 R HN 0.918 nan 8.270 nan 0.000 0.455 127 N N -2.059 116.459 118.700 -0.302 0.000 2.681 127 N HA -0.256 4.486 4.740 0.002 0.000 0.250 127 N C 0.272 175.671 175.510 -0.185 0.000 1.133 127 N CA 1.327 54.253 53.050 -0.207 0.000 0.732 127 N CB -0.393 38.094 38.487 -0.001 0.000 1.107 127 N HN 0.501 nan 8.380 nan 0.000 0.559 128 T N -1.244 113.133 114.554 -0.294 0.000 3.182 128 T HA 0.322 4.674 4.350 0.002 0.000 0.244 128 T C 0.435 175.149 174.700 0.023 0.000 0.981 128 T CA 0.741 62.831 62.100 -0.015 0.000 1.182 128 T CB 0.432 69.368 68.868 0.114 0.000 1.043 128 T HN 0.328 nan 8.240 nan 0.000 0.424 129 A N 1.184 124.007 122.820 0.006 0.000 2.271 129 A HA 0.727 5.049 4.320 0.002 0.000 0.317 129 A C -1.615 175.903 177.584 -0.109 0.000 1.245 129 A CA -0.431 51.641 52.037 0.057 0.000 0.857 129 A CB 0.172 19.260 19.000 0.146 0.000 1.175 129 A HN 0.469 nan 8.150 nan 0.000 0.512 130 Y N 1.296 121.676 120.300 0.133 0.000 2.350 130 Y HA 0.544 5.095 4.550 0.002 0.000 0.338 130 Y C 0.648 176.670 175.900 0.203 0.000 0.961 130 Y CA -0.484 57.676 58.100 0.099 0.000 1.100 130 Y CB 2.061 40.443 38.460 -0.129 0.000 1.179 130 Y HN 0.821 nan 8.280 nan 0.000 0.454 131 A N 4.096 127.155 122.820 0.398 0.000 2.409 131 A HA 0.471 4.793 4.320 0.002 0.000 0.267 131 A C 0.166 178.074 177.584 0.541 0.000 1.127 131 A CA -0.143 52.134 52.037 0.399 0.000 0.795 131 A CB 0.112 19.297 19.000 0.308 0.000 1.061 131 A HN 1.032 nan 8.150 nan 0.000 0.502 132 L N 1.984 123.538 121.223 0.553 0.000 2.781 132 L HA 0.191 4.532 4.340 0.002 0.000 0.245 132 L C 0.998 178.194 176.870 0.543 0.000 1.118 132 L CA 0.657 55.870 54.840 0.622 0.000 0.918 132 L CB 0.233 42.680 42.059 0.648 0.000 1.246 132 L HN 0.877 nan 8.230 nan 0.000 0.526 133 T N -3.642 111.212 114.554 0.500 0.000 2.838 133 T HA 0.553 4.904 4.350 0.002 0.000 0.292 133 T C -1.260 173.750 174.700 0.516 0.000 1.113 133 T CA -0.516 61.849 62.100 0.442 0.000 1.008 133 T CB 2.589 71.684 68.868 0.377 0.000 1.259 133 T HN -0.116 nan 8.240 nan 0.000 0.520 134 F N 0.781 120.874 119.950 0.238 0.000 2.949 134 F HA 0.516 5.044 4.527 0.002 0.000 0.376 134 F C -0.864 175.007 175.800 0.120 0.000 1.205 134 F CA -0.475 57.642 58.000 0.195 0.000 1.155 134 F CB 1.108 40.220 39.000 0.186 0.000 1.495 134 F HN 0.727 nan 8.300 nan 0.000 0.551 135 E N 6.995 127.161 120.200 -0.056 0.000 2.191 135 E HA 0.372 4.723 4.350 0.002 0.000 0.263 135 E C -2.642 173.868 176.600 -0.149 0.000 0.881 135 E CA -2.160 54.215 56.400 -0.042 0.000 0.757 135 E CB 2.336 32.057 29.700 0.035 0.000 1.147 135 E HN 0.200 nan 8.360 nan 0.000 0.414 136 P HA 0.199 nan 4.420 nan 0.000 0.284 136 P C -1.188 175.900 177.300 -0.353 0.000 1.258 136 P CA -0.559 62.362 63.100 -0.299 0.000 0.824 136 P CB 1.225 32.748 31.700 -0.295 0.000 1.038 137 A N 2.519 124.966 122.820 -0.621 0.000 2.269 137 A HA 0.556 4.877 4.320 0.002 0.000 0.302 137 A C 0.298 177.546 177.584 -0.561 0.000 1.266 137 A CA -0.403 51.140 52.037 -0.824 0.000 0.894 137 A CB -0.249 17.801 19.000 -1.584 0.000 1.147 137 A HN 0.461 nan 8.150 nan 0.000 0.537 138 V N -0.143 119.548 119.914 -0.371 0.000 3.126 138 V HA 0.850 4.971 4.120 0.002 0.000 0.314 138 V C -0.725 175.352 176.094 -0.029 0.000 1.138 138 V CA -1.230 60.908 62.300 -0.270 0.000 1.034 138 V CB 1.413 33.126 31.823 -0.183 0.000 1.075 138 V HN 0.546 nan 8.190 nan 0.000 0.442 139 F N 1.906 121.764 119.950 -0.154 0.000 2.375 139 F HA 0.768 5.296 4.527 0.002 0.000 0.333 139 F C 0.497 176.304 175.800 0.011 0.000 1.104 139 F CA -1.005 56.981 58.000 -0.024 0.000 1.149 139 F CB 1.369 40.404 39.000 0.058 0.000 1.190 139 F HN 0.686 nan 8.300 nan 0.000 0.533 140 V N 1.254 121.308 119.914 0.235 0.000 2.914 140 V HA 0.846 4.967 4.120 0.002 0.000 0.314 140 V C -1.437 174.767 176.094 0.183 0.000 1.084 140 V CA -1.097 61.288 62.300 0.142 0.000 0.963 140 V CB 1.686 33.524 31.823 0.026 0.000 1.025 140 V HN 0.765 nan 8.190 nan 0.000 0.432 141 Y N -0.010 120.267 120.300 -0.039 0.000 2.597 141 Y HA 0.751 5.303 4.550 0.002 0.000 0.340 141 Y C -0.732 175.225 175.900 0.095 0.000 1.097 141 Y CA -1.291 56.777 58.100 -0.054 0.000 1.037 141 Y CB 1.483 39.682 38.460 -0.435 0.000 1.305 141 Y HN 0.896 nan 8.280 nan 0.000 0.463 142 H N 3.076 122.262 119.070 0.193 0.000 2.911 142 H HA 0.358 4.916 4.556 0.002 0.000 0.273 142 H C 0.478 175.975 175.328 0.281 0.000 1.157 142 H CA -0.243 55.889 56.048 0.140 0.000 1.402 142 H CB 1.076 30.940 29.762 0.169 0.000 1.463 142 H HN 0.804 nan 8.280 nan 0.000 0.475 143 K N 4.601 124.897 120.400 -0.173 0.000 2.044 143 K HA -0.134 4.187 4.320 0.002 0.000 0.210 143 K C -0.851 175.744 176.600 -0.009 0.000 1.049 143 K CA 1.793 58.083 56.287 0.004 0.000 0.927 143 K CB -0.878 31.563 32.500 -0.099 0.000 0.713 143 K HN 0.526 nan 8.250 nan 0.000 0.443 144 P HA -0.080 nan 4.420 nan 0.000 0.223 144 P C 0.692 177.980 177.300 -0.020 0.000 1.144 144 P CA 1.241 64.236 63.100 -0.174 0.000 0.783 144 P CB 0.158 31.706 31.700 -0.253 0.000 0.771 145 S N -2.138 113.600 115.700 0.062 0.000 2.528 145 S HA 0.129 4.600 4.470 0.002 0.000 0.219 145 S C 0.460 174.925 174.600 -0.225 0.000 0.985 145 S CA 0.361 58.588 58.200 0.044 0.000 0.914 145 S CB -0.427 62.862 63.200 0.148 0.000 0.776 145 S HN 0.119 nan 8.310 nan 0.000 0.526 146 F N 1.811 121.798 119.950 0.061 0.000 2.664 146 F HA 0.233 4.761 4.527 0.002 0.000 0.322 146 F C 1.527 177.341 175.800 0.025 0.000 1.324 146 F CA -0.513 57.499 58.000 0.020 0.000 1.154 146 F CB 0.198 39.173 39.000 -0.041 0.000 1.236 146 F HN 0.088 nan 8.300 nan 0.000 0.532 147 T N -5.136 109.474 114.554 0.094 0.000 3.044 147 T HA -0.053 4.299 4.350 0.002 0.000 0.255 147 T C 1.686 176.426 174.700 0.066 0.000 1.073 147 T CA 1.144 63.291 62.100 0.079 0.000 1.125 147 T CB -0.159 68.739 68.868 0.050 0.000 0.908 147 T HN 0.321 nan 8.240 nan 0.000 0.480 148 T N -1.482 113.106 114.554 0.057 0.000 3.054 148 T HA 0.374 4.725 4.350 0.002 0.000 0.255 148 T C 0.103 174.854 174.700 0.084 0.000 1.035 148 T CA -0.507 61.630 62.100 0.061 0.000 0.941 148 T CB 0.231 69.128 68.868 0.049 0.000 1.026 148 T HN 0.506 nan 8.240 nan 0.000 0.533 149 E N 1.400 121.667 120.200 0.113 0.000 2.335 149 E HA 0.329 4.680 4.350 0.002 0.000 0.280 149 E C -1.222 175.493 176.600 0.191 0.000 0.918 149 E CA -0.899 55.589 56.400 0.146 0.000 0.765 149 E CB 1.907 31.724 29.700 0.194 0.000 1.218 149 E HN 0.445 nan 8.360 nan 0.000 0.425 150 K N 3.151 123.610 120.400 0.098 0.000 2.168 150 K HA 0.445 4.766 4.320 0.002 0.000 0.258 150 K C -2.275 174.232 176.600 -0.154 0.000 1.010 150 K CA -1.287 54.984 56.287 -0.027 0.000 0.929 150 K CB 0.548 33.005 32.500 -0.071 0.000 0.998 150 K HN 0.136 nan 8.250 nan 0.000 0.479 151 P HA 0.133 nan 4.420 nan 0.000 0.274 151 P C -2.472 174.528 177.300 -0.501 0.000 1.246 151 P CA -1.367 61.107 63.100 -1.043 0.000 0.795 151 P CB -0.307 30.276 31.700 -1.862 0.000 1.006 152 P HA 0.090 nan 4.420 nan 0.000 0.268 152 P C -0.187 177.182 177.300 0.115 0.000 1.205 152 P CA 0.059 63.101 63.100 -0.096 0.000 0.771 152 P CB 0.444 32.067 31.700 -0.128 0.000 0.858 153 A N 1.978 124.872 122.820 0.124 0.000 2.469 153 A HA 0.321 4.643 4.320 0.002 0.000 0.245 153 A C 0.772 178.364 177.584 0.012 0.000 1.221 153 A CA 0.586 52.644 52.037 0.034 0.000 0.946 153 A CB -0.072 18.897 19.000 -0.052 0.000 1.049 153 A HN 0.641 nan 8.150 nan 0.000 0.529 154 T N -4.793 109.884 114.554 0.205 0.000 2.841 154 T HA 0.508 4.859 4.350 0.002 0.000 0.296 154 T C 0.516 175.409 174.700 0.322 0.000 1.166 154 T CA -0.610 61.576 62.100 0.144 0.000 1.007 154 T CB 1.385 70.309 68.868 0.093 0.000 1.253 154 T HN 0.059 nan 8.240 nan 0.000 0.511 155 R N 0.079 120.672 120.500 0.155 0.000 2.092 155 R HA 0.122 4.463 4.340 0.002 0.000 0.231 155 R C 2.734 179.159 176.300 0.209 0.000 1.119 155 R CA 1.420 57.581 56.100 0.102 0.000 0.970 155 R CB -0.815 29.327 30.300 -0.263 0.000 0.864 155 R HN 0.786 nan 8.270 nan 0.000 0.440 156 A N 1.400 124.374 122.820 0.257 0.000 1.883 156 A HA -0.239 4.082 4.320 0.002 0.000 0.217 156 A C 1.894 179.595 177.584 0.194 0.000 1.186 156 A CA 1.649 53.820 52.037 0.223 0.000 0.624 156 A CB -0.430 18.690 19.000 0.200 0.000 0.822 156 A HN 0.336 nan 8.150 nan 0.000 0.444 157 E N -1.689 118.628 120.200 0.194 0.000 2.153 157 E HA -0.152 4.199 4.350 0.002 0.000 0.194 157 E C 1.743 178.461 176.600 0.197 0.000 0.988 157 E CA 1.034 57.540 56.400 0.175 0.000 0.811 157 E CB -0.237 29.549 29.700 0.144 0.000 0.746 157 E HN 0.717 nan 8.360 nan 0.000 0.466 158 F N 0.827 120.802 119.950 0.041 0.000 2.075 158 F HA -0.244 4.284 4.527 0.002 0.000 0.297 158 F C 2.209 178.028 175.800 0.031 0.000 1.113 158 F CA 1.097 59.065 58.000 -0.054 0.000 1.218 158 F CB -0.038 38.804 39.000 -0.262 0.000 0.984 158 F HN -0.185 nan 8.300 nan 0.000 0.472 159 V N 0.128 120.232 119.914 0.317 0.000 2.295 159 V HA -0.330 3.791 4.120 0.002 0.000 0.246 159 V C 1.988 178.178 176.094 0.160 0.000 1.049 159 V CA 2.285 64.713 62.300 0.213 0.000 1.024 159 V CB -0.698 31.215 31.823 0.152 0.000 0.648 159 V HN 0.353 nan 8.190 nan 0.000 0.447 160 D N -1.017 119.476 120.400 0.156 0.000 2.104 160 D HA -0.265 4.377 4.640 0.002 0.000 0.194 160 D C 2.005 178.394 176.300 0.148 0.000 0.994 160 D CA 1.721 55.798 54.000 0.127 0.000 0.830 160 D CB -0.260 40.615 40.800 0.124 0.000 0.959 160 D HN 0.558 nan 8.370 nan 0.000 0.452 161 Y N 0.739 121.076 120.300 0.062 0.000 2.128 161 Y HA -0.153 4.398 4.550 0.002 0.000 0.284 161 Y C 2.075 178.046 175.900 0.118 0.000 1.154 161 Y CA 1.531 59.686 58.100 0.092 0.000 1.149 161 Y CB -0.320 38.096 38.460 -0.073 0.000 0.976 161 Y HN 0.010 nan 8.280 nan 0.000 0.505 162 L N 0.044 121.343 121.223 0.126 0.000 2.042 162 L HA -0.248 4.093 4.340 0.002 0.000 0.210 162 L C 2.363 179.229 176.870 -0.007 0.000 1.076 162 L CA 1.954 56.822 54.840 0.048 0.000 0.749 162 L CB -0.579 41.549 42.059 0.114 0.000 0.893 162 L HN 0.331 nan 8.230 nan 0.000 0.432 163 E N -0.176 120.032 120.200 0.014 0.000 2.046 163 E HA -0.166 4.185 4.350 0.002 0.000 0.190 163 E C 2.320 178.875 176.600 -0.075 0.000 0.982 163 E CA 0.840 57.233 56.400 -0.011 0.000 0.800 163 E CB -0.005 29.702 29.700 0.012 0.000 0.756 163 E HN 0.371 nan 8.360 nan 0.000 0.449 164 R N -0.017 120.420 120.500 -0.106 0.000 2.193 164 R HA -0.081 4.261 4.340 0.002 0.000 0.229 164 R C 0.579 176.569 176.300 -0.515 0.000 1.110 164 R CA 0.947 56.888 56.100 -0.267 0.000 0.988 164 R CB -0.089 30.054 30.300 -0.261 0.000 0.871 164 R HN 0.277 nan 8.270 nan 0.000 0.458 165 H N -1.137 117.722 119.070 -0.352 0.000 2.481 165 H HA 0.331 4.888 4.556 0.002 0.000 0.273 165 H C 0.997 176.196 175.328 -0.215 0.000 1.145 165 H CA 0.107 55.939 56.048 -0.361 0.000 0.964 165 H CB 0.659 30.017 29.762 -0.673 0.000 1.722 165 H HN 0.144 nan 8.280 nan 0.000 0.573 166 A N 1.107 123.886 122.820 -0.067 0.000 1.909 166 A HA -0.339 3.982 4.320 0.002 0.000 0.221 166 A C 2.084 179.687 177.584 0.032 0.000 1.223 166 A CA 2.136 54.169 52.037 -0.006 0.000 0.658 166 A CB -0.170 18.817 19.000 -0.020 0.000 0.831 166 A HN 0.429 nan 8.150 nan 0.000 0.462 167 K N -1.039 119.359 120.400 -0.003 0.000 2.116 167 K HA -0.058 4.264 4.320 0.002 0.000 0.203 167 K C 2.090 178.716 176.600 0.042 0.000 1.052 167 K CA 1.242 57.534 56.287 0.008 0.000 0.952 167 K CB -0.140 32.346 32.500 -0.024 0.000 0.729 167 K HN 0.630 nan 8.250 nan 0.000 0.446 168 E N 0.608 120.825 120.200 0.028 0.000 2.047 168 E HA -0.155 4.196 4.350 0.002 0.000 0.191 168 E C 2.027 178.662 176.600 0.060 0.000 0.987 168 E CA 1.625 58.047 56.400 0.036 0.000 0.799 168 E CB 0.002 29.715 29.700 0.022 0.000 0.752 168 E HN 0.212 nan 8.360 nan 0.000 0.449 169 V N -0.914 119.035 119.914 0.058 0.000 3.041 169 V HA -0.057 4.065 4.120 0.002 0.000 0.260 169 V C 0.888 177.029 176.094 0.078 0.000 1.105 169 V CA 0.680 63.026 62.300 0.077 0.000 1.125 169 V CB -0.899 30.969 31.823 0.074 0.000 0.730 169 V HN 0.145 nan 8.190 nan 0.000 0.479 170 H N 1.745 120.829 119.070 0.023 0.000 3.046 170 H HA 0.435 4.992 4.556 0.002 0.000 0.303 170 H C 1.437 176.787 175.328 0.037 0.000 1.002 170 H CA 1.187 57.247 56.048 0.020 0.000 1.460 170 H CB 0.197 29.965 29.762 0.009 0.000 1.493 170 H HN 0.594 nan 8.280 nan 0.000 0.559 171 G N 4.557 113.155 108.800 -0.337 0.000 2.166 171 G HA2 -0.338 3.623 3.960 0.002 0.000 0.260 171 G HA3 -0.338 3.623 3.960 0.002 0.000 0.260 171 G C 0.812 175.736 174.900 0.039 0.000 0.986 171 G CA 0.539 45.567 45.100 -0.119 0.000 0.683 171 G HN 0.725 nan 8.290 nan 0.000 0.527 172 R N -0.314 120.197 120.500 0.018 0.000 2.659 172 R HA 0.435 4.776 4.340 0.002 0.000 0.418 172 R C 0.755 177.029 176.300 -0.043 0.000 1.076 172 R CA 0.265 56.457 56.100 0.153 0.000 1.093 172 R CB 0.324 30.740 30.300 0.192 0.000 1.400 172 R HN 0.676 nan 8.270 nan 0.000 0.583 173 I N -3.320 117.089 120.570 -0.268 0.000 2.892 173 I HA 0.936 5.107 4.170 0.002 0.000 0.306 173 I C -0.987 174.811 176.117 -0.531 0.000 1.078 173 I CA -1.259 59.868 61.300 -0.288 0.000 1.032 173 I CB 2.377 40.354 38.000 -0.039 0.000 1.229 173 I HN -0.112 nan 8.210 nan 0.000 0.435 174 A N 2.371 124.966 122.820 -0.376 0.000 2.572 174 A HA 0.882 5.203 4.320 0.002 0.000 0.295 174 A C -0.688 176.883 177.584 -0.021 0.000 1.072 174 A CA -0.462 51.405 52.037 -0.283 0.000 0.691 174 A CB 2.009 20.742 19.000 -0.445 0.000 1.291 174 A HN 0.911 nan 8.150 nan 0.000 0.404 175 T N -0.812 113.791 114.554 0.082 0.000 2.731 175 T HA 0.571 4.922 4.350 0.002 0.000 0.300 175 T C -1.517 173.305 174.700 0.203 0.000 1.283 175 T CA -0.329 61.862 62.100 0.151 0.000 1.005 175 T CB 0.516 69.551 68.868 0.279 0.000 1.420 175 T HN 0.464 nan 8.240 nan 0.000 0.503 176 Y N 1.910 122.344 120.300 0.223 0.000 2.511 176 Y HA 0.186 4.737 4.550 0.002 0.000 0.332 176 Y C 1.017 177.037 175.900 0.200 0.000 1.177 176 Y CA -0.034 58.174 58.100 0.181 0.000 1.422 176 Y CB 0.508 39.028 38.460 0.101 0.000 1.271 176 Y HN 0.482 nan 8.280 nan 0.000 0.550 177 D N 5.067 125.685 120.400 0.364 0.000 2.359 177 D HA -0.017 4.625 4.640 0.002 0.000 0.250 177 D C 0.943 177.236 176.300 -0.011 0.000 1.264 177 D CA -0.013 54.137 54.000 0.250 0.000 0.911 177 D CB 0.269 41.194 40.800 0.209 0.000 1.056 177 D HN 0.632 nan 8.370 nan 0.000 0.499 178 I N 0.699 121.013 120.570 -0.427 0.000 2.756 178 I HA -0.083 4.089 4.170 0.002 0.000 0.262 178 I C 1.248 177.210 176.117 -0.258 0.000 1.225 178 I CA 0.724 61.754 61.300 -0.451 0.000 1.472 178 I CB 0.017 37.551 38.000 -0.777 0.000 1.094 178 I HN 0.198 nan 8.210 nan 0.000 0.454 179 E N 1.249 121.327 120.200 -0.204 0.000 2.208 179 E HA 0.024 4.375 4.350 0.002 0.000 0.193 179 E C 0.780 177.342 176.600 -0.065 0.000 0.988 179 E CA 0.508 56.859 56.400 -0.081 0.000 0.828 179 E CB 0.249 29.965 29.700 0.026 0.000 0.763 179 E HN 0.585 nan 8.360 nan 0.000 0.478 183 V N 1.970 121.579 119.914 -0.509 0.000 2.453 183 V HA 0.156 4.278 4.120 0.002 0.000 0.247 183 V C 2.706 178.179 176.094 -1.035 0.000 1.048 183 V CA 3.212 65.029 62.300 -0.805 0.000 1.049 183 V CB -0.449 30.874 31.823 -0.833 0.000 0.672 183 V HN 0.403 nan 8.190 nan 0.000 0.457 184 G N -0.785 107.423 108.800 -0.986 0.000 2.459 184 G HA2 -0.360 3.601 3.960 0.002 0.000 0.217 184 G HA3 -0.360 3.601 3.960 0.002 0.000 0.217 184 G C 1.559 176.250 174.900 -0.349 0.000 1.183 184 G CA 1.228 45.950 45.100 -0.630 0.000 0.776 184 G HN 0.552 nan 8.290 nan 0.000 0.552 185 F N 0.920 120.619 119.950 -0.417 0.000 2.095 185 F HA -0.058 4.471 4.527 0.002 0.000 0.298 185 F C 2.337 177.985 175.800 -0.255 0.000 1.104 185 F CA 1.522 59.322 58.000 -0.333 0.000 1.232 185 F CB -0.332 38.484 39.000 -0.306 0.000 0.987 185 F HN 0.121 nan 8.300 nan 0.000 0.475 186 L N -0.234 120.831 121.223 -0.263 0.000 1.990 186 L HA -0.247 4.095 4.340 0.002 0.000 0.213 186 L C 2.193 178.933 176.870 -0.218 0.000 1.072 186 L CA 1.961 56.647 54.840 -0.257 0.000 0.755 186 L CB -1.203 40.677 42.059 -0.299 0.000 0.889 186 L HN 0.114 nan 8.230 nan 0.000 0.432 187 F N -1.065 118.739 119.950 -0.245 0.000 2.134 187 F HA -0.224 4.304 4.527 0.002 0.000 0.299 187 F C 2.498 178.167 175.800 -0.218 0.000 1.097 187 F CA 1.663 59.542 58.000 -0.201 0.000 1.264 187 F CB -1.183 37.712 39.000 -0.176 0.000 1.001 187 F HN 0.224 nan 8.300 nan 0.000 0.479 188 M N 0.729 120.257 119.600 -0.119 0.000 2.117 188 M HA -0.186 4.295 4.480 0.002 0.000 0.262 188 M C 2.444 178.564 176.300 -0.301 0.000 1.065 188 M CA 2.169 57.337 55.300 -0.219 0.000 1.114 188 M CB -0.818 31.566 32.600 -0.362 0.000 1.361 188 M HN 0.130 nan 8.290 nan 0.000 0.408 189 S N -0.216 115.195 115.700 -0.482 0.000 2.402 189 S HA -0.112 4.359 4.470 0.002 0.000 0.229 189 S C 2.002 176.504 174.600 -0.164 0.000 1.021 189 S CA 0.762 58.734 58.200 -0.380 0.000 0.974 189 S CB -0.500 62.395 63.200 -0.509 0.000 0.800 189 S HN 0.500 nan 8.310 nan 0.000 0.484 190 R N 1.717 122.150 120.500 -0.113 0.000 2.073 190 R HA 0.098 4.439 4.340 0.002 0.000 0.229 190 R C 1.818 178.074 176.300 -0.074 0.000 1.120 190 R CA 1.261 57.323 56.100 -0.062 0.000 0.967 190 R CB -1.394 28.904 30.300 -0.003 0.000 0.862 190 R HN 0.463 nan 8.270 nan 0.000 0.436 191 D N 1.127 121.508 120.400 -0.033 0.000 2.116 191 D HA -0.204 4.437 4.640 0.002 0.000 0.193 191 D C 1.845 178.122 176.300 -0.039 0.000 0.998 191 D CA 1.152 55.163 54.000 0.017 0.000 0.836 191 D CB -0.175 40.659 40.800 0.057 0.000 0.951 191 D HN 0.289 nan 8.370 nan 0.000 0.449 192 Q N 0.220 119.963 119.800 -0.094 0.000 2.135 192 Q HA -0.199 4.143 4.340 0.002 0.000 0.204 192 Q C 1.747 177.734 176.000 -0.022 0.000 0.981 192 Q CA 1.345 57.109 55.803 -0.065 0.000 0.856 192 Q CB 0.064 28.789 28.738 -0.021 0.000 0.902 192 Q HN 0.352 nan 8.270 nan 0.000 0.425 193 E N -0.912 119.255 120.200 -0.056 0.000 2.216 193 E HA -0.152 4.199 4.350 0.002 0.000 0.192 193 E C 2.072 178.607 176.600 -0.108 0.000 0.988 193 E CA 0.653 57.014 56.400 -0.065 0.000 0.834 193 E CB 0.315 29.973 29.700 -0.071 0.000 0.772 193 E HN 0.336 nan 8.360 nan 0.000 0.479 194 Q N -0.506 119.178 119.800 -0.193 0.000 2.036 194 Q HA 0.023 4.364 4.340 0.002 0.000 0.195 194 Q C 0.383 176.311 176.000 -0.120 0.000 0.971 194 Q CA 0.829 56.447 55.803 -0.309 0.000 0.826 194 Q CB -0.201 27.990 28.738 -0.912 0.000 0.896 194 Q HN 0.182 nan 8.270 nan 0.000 0.449 195 F N 1.318 121.108 119.950 -0.267 0.000 2.334 195 F HA 0.381 4.909 4.527 0.002 0.000 0.367 195 F C 1.329 177.097 175.800 -0.054 0.000 1.115 195 F CA -0.665 57.279 58.000 -0.094 0.000 1.116 195 F CB 1.277 40.315 39.000 0.063 0.000 1.230 195 F HN 0.113 nan 8.300 nan 0.000 0.484 196 G N 2.599 111.321 108.800 -0.130 0.000 2.446 196 G HA2 -0.295 3.666 3.960 0.002 0.000 0.217 196 G HA3 -0.295 3.666 3.960 0.002 0.000 0.217 196 G C 0.822 175.706 174.900 -0.027 0.000 1.168 196 G CA 0.604 45.670 45.100 -0.058 0.000 0.771 196 G HN 0.565 nan 8.290 nan 0.000 0.551 197 D N -0.162 120.118 120.400 -0.201 0.000 2.881 197 D HA 0.144 4.786 4.640 0.002 0.000 0.240 197 D C 1.694 178.003 176.300 0.015 0.000 1.249 197 D CA -0.501 53.446 54.000 -0.089 0.000 0.839 197 D CB -0.174 40.527 40.800 -0.165 0.000 1.042 197 D HN 0.084 nan 8.370 nan 0.000 0.475 198 I N -0.347 120.253 120.570 0.049 0.000 2.454 198 I HA -0.119 4.052 4.170 0.002 0.000 0.254 198 I C 1.157 177.156 176.117 -0.196 0.000 1.156 198 I CA 1.213 62.526 61.300 0.022 0.000 1.433 198 I CB -0.173 37.688 38.000 -0.231 0.000 1.082 198 I HN 0.250 nan 8.210 nan 0.000 0.432 199 W N 0.493 121.857 121.300 0.107 0.000 2.402 199 W HA -0.163 4.498 4.660 0.002 0.000 0.286 199 W C 2.911 179.447 176.519 0.028 0.000 1.221 199 W CA 1.204 58.584 57.345 0.058 0.000 1.257 199 W CB -0.977 28.508 29.460 0.042 0.000 1.120 199 W HN 0.265 nan 8.180 nan 0.000 0.551 200 S N 0.128 115.949 115.700 0.202 0.000 2.382 200 S HA -0.201 4.271 4.470 0.002 0.000 0.228 200 S C 1.748 176.389 174.600 0.069 0.000 1.027 200 S CA 1.550 59.823 58.200 0.121 0.000 0.991 200 S CB -1.136 62.123 63.200 0.099 0.000 0.823 200 S HN 0.097 nan 8.310 nan 0.000 0.469 201 V N 2.411 122.349 119.914 0.040 0.000 2.295 201 V HA -0.131 3.990 4.120 0.002 0.000 0.246 201 V C 2.590 178.593 176.094 -0.151 0.000 1.049 201 V CA 1.545 63.790 62.300 -0.092 0.000 1.024 201 V CB -0.805 30.890 31.823 -0.213 0.000 0.648 201 V HN 0.428 nan 8.190 nan 0.000 0.447 202 I N 0.185 120.691 120.570 -0.108 0.000 2.179 202 I HA -0.222 3.949 4.170 0.002 0.000 0.242 202 I C 2.394 178.470 176.117 -0.069 0.000 1.088 202 I CA 1.634 62.875 61.300 -0.098 0.000 1.357 202 I CB -1.348 36.659 38.000 0.012 0.000 1.051 202 I HN 0.365 nan 8.210 nan 0.000 0.409 203 K N 0.947 121.357 120.400 0.017 0.000 2.009 203 K HA -0.138 4.184 4.320 0.002 0.000 0.210 203 K C 2.257 178.849 176.600 -0.013 0.000 1.049 203 K CA 1.734 58.026 56.287 0.009 0.000 0.929 203 K CB -0.349 32.182 32.500 0.052 0.000 0.714 203 K HN 0.305 nan 8.250 nan 0.000 0.440 204 A N 1.336 124.155 122.820 -0.001 0.000 1.917 204 A HA -0.227 4.094 4.320 0.002 0.000 0.219 204 A C 2.162 179.742 177.584 -0.007 0.000 1.182 204 A CA 1.848 53.892 52.037 0.012 0.000 0.633 204 A CB -0.551 18.473 19.000 0.041 0.000 0.819 204 A HN 0.228 nan 8.150 nan 0.000 0.448 205 M N -0.940 118.626 119.600 -0.057 0.000 2.132 205 M HA -0.090 4.391 4.480 0.002 0.000 0.263 205 M C 2.343 178.583 176.300 -0.101 0.000 1.065 205 M CA 1.375 56.629 55.300 -0.076 0.000 1.122 205 M CB -0.607 31.903 32.600 -0.150 0.000 1.365 205 M HN 0.527 nan 8.290 nan 0.000 0.411 206 G N -0.002 108.728 108.800 -0.117 0.000 2.422 206 G HA2 -0.141 3.820 3.960 0.002 0.000 0.218 206 G HA3 -0.141 3.820 3.960 0.002 0.000 0.218 206 G C 1.598 176.459 174.900 -0.065 0.000 1.146 206 G CA 0.975 46.003 45.100 -0.120 0.000 0.769 206 G HN 0.540 nan 8.290 nan 0.000 0.547 207 A N 0.957 123.763 122.820 -0.024 0.000 1.969 207 A HA 0.384 4.705 4.320 0.002 0.000 0.218 207 A C 2.575 180.203 177.584 0.073 0.000 1.169 207 A CA 1.833 53.891 52.037 0.035 0.000 0.635 207 A CB -0.477 18.544 19.000 0.035 0.000 0.810 207 A HN 0.786 nan 8.150 nan 0.000 0.445 208 A N -1.189 121.625 122.820 -0.010 0.000 2.252 208 A HA 0.406 4.727 4.320 0.002 0.000 0.207 208 A C 1.611 178.923 177.584 -0.453 0.000 1.194 208 A CA 1.019 53.004 52.037 -0.087 0.000 0.809 208 A CB -1.240 17.743 19.000 -0.027 0.000 0.814 208 A HN 1.887 nan 8.150 nan 0.000 0.482 209 G N -0.626 107.925 108.800 -0.415 0.000 2.272 209 G HA2 -0.135 3.826 3.960 0.002 0.000 0.280 209 G HA3 -0.135 3.826 3.960 0.002 0.000 0.280 209 G C 0.282 175.003 174.900 -0.299 0.000 1.067 209 G CA 0.296 45.114 45.100 -0.470 0.000 0.902 209 G HN 1.296 nan 8.290 nan 0.000 0.500 210 V N -0.032 119.755 119.914 -0.212 0.000 2.694 210 V HA 0.309 4.430 4.120 0.002 0.000 0.306 210 V C 0.894 176.899 176.094 -0.148 0.000 1.054 210 V CA 0.366 62.561 62.300 -0.175 0.000 1.161 210 V CB 0.473 32.219 31.823 -0.129 0.000 0.916 210 V HN 0.390 nan 8.190 nan 0.000 0.490 211 K N 5.939 126.244 120.400 -0.158 0.000 2.156 211 K HA 0.593 4.915 4.320 0.002 0.000 0.271 211 K C -0.719 175.858 176.600 -0.039 0.000 0.995 211 K CA -0.559 55.675 56.287 -0.089 0.000 0.890 211 K CB 1.914 34.444 32.500 0.050 0.000 1.073 211 K HN 0.680 nan 8.250 nan 0.000 0.454 212 V N 0.249 120.087 119.914 -0.128 0.000 2.555 212 V HA 0.599 4.721 4.120 0.002 0.000 0.302 212 V C -1.226 174.736 176.094 -0.220 0.000 1.038 212 V CA -0.777 61.532 62.300 0.016 0.000 0.887 212 V CB 0.650 32.591 31.823 0.198 0.000 0.991 212 V HN 0.661 nan 8.190 nan 0.000 0.434 213 Y N 1.674 122.055 120.300 0.135 0.000 2.605 213 Y HA 0.556 5.107 4.550 0.002 0.000 0.343 213 Y C 1.419 177.426 175.900 0.179 0.000 1.036 213 Y CA -0.212 57.962 58.100 0.124 0.000 1.065 213 Y CB 2.656 41.164 38.460 0.079 0.000 1.288 213 Y HN 0.746 nan 8.280 nan 0.000 0.481 214 S N -1.321 114.575 115.700 0.327 0.000 2.527 214 S HA 0.061 4.533 4.470 0.002 0.000 0.222 214 S C 0.409 175.242 174.600 0.389 0.000 0.985 214 S CA 0.681 59.062 58.200 0.302 0.000 0.921 214 S CB -0.425 62.887 63.200 0.187 0.000 0.772 214 S HN 0.729 nan 8.310 nan 0.000 0.529 215 T N -2.407 112.342 114.554 0.325 0.000 2.900 215 T HA 0.585 4.936 4.350 0.002 0.000 0.295 215 T C 0.590 175.327 174.700 0.062 0.000 1.044 215 T CA -0.481 61.796 62.100 0.295 0.000 0.995 215 T CB 1.705 70.712 68.868 0.231 0.000 1.072 215 T HN -0.118 nan 8.240 nan 0.000 0.473 216 S N 1.234 116.992 115.700 0.096 0.000 2.382 216 S HA -0.124 4.347 4.470 0.002 0.000 0.228 216 S C 2.365 176.938 174.600 -0.044 0.000 1.027 216 S CA 1.716 59.886 58.200 -0.049 0.000 0.991 216 S CB -0.607 62.697 63.200 0.173 0.000 0.823 216 S HN 0.962 nan 8.310 nan 0.000 0.469 217 S N 2.392 118.146 115.700 0.091 0.000 2.370 217 S HA -0.076 4.395 4.470 0.002 0.000 0.226 217 S C 2.061 176.562 174.600 -0.165 0.000 1.033 217 S CA 1.022 59.228 58.200 0.009 0.000 1.011 217 S CB -0.708 62.595 63.200 0.172 0.000 0.852 217 S HN 0.515 nan 8.310 nan 0.000 0.457 218 A N 1.908 124.653 122.820 -0.125 0.000 1.902 218 A HA 0.066 4.387 4.320 0.002 0.000 0.217 218 A C 2.247 179.541 177.584 -0.483 0.000 1.181 218 A CA 1.526 53.409 52.037 -0.256 0.000 0.623 218 A CB -0.799 18.100 19.000 -0.169 0.000 0.818 218 A HN 0.597 nan 8.150 nan 0.000 0.443 219 I N -0.661 119.652 120.570 -0.428 0.000 2.286 219 I HA -0.209 3.963 4.170 0.002 0.000 0.245 219 I C 2.362 178.256 176.117 -0.372 0.000 1.104 219 I CA 0.882 61.978 61.300 -0.339 0.000 1.397 219 I CB -0.320 37.545 38.000 -0.225 0.000 1.072 219 I HN 0.269 nan 8.210 nan 0.000 0.417 220 L N 0.856 121.749 121.223 -0.549 0.000 2.042 220 L HA -0.236 4.105 4.340 0.002 0.000 0.210 220 L C 2.752 178.911 176.870 -1.185 0.000 1.076 220 L CA 1.742 56.036 54.840 -0.909 0.000 0.749 220 L CB -0.779 40.453 42.059 -1.377 0.000 0.893 220 L HN 0.378 nan 8.230 nan 0.000 0.432 221 E N 0.262 119.793 120.200 -1.115 0.000 2.118 221 E HA -0.276 4.075 4.350 0.002 0.000 0.195 221 E C 2.183 178.514 176.600 -0.448 0.000 0.992 221 E CA 1.251 57.231 56.400 -0.700 0.000 0.804 221 E CB -0.302 29.263 29.700 -0.225 0.000 0.741 221 E HN 0.507 nan 8.360 nan 0.000 0.458 222 R N 0.621 120.833 120.500 -0.479 0.000 2.127 222 R HA 0.031 4.372 4.340 0.002 0.000 0.217 222 R C 2.484 178.550 176.300 -0.390 0.000 1.074 222 R CA 0.839 56.609 56.100 -0.551 0.000 0.991 222 R CB -0.036 29.660 30.300 -1.007 0.000 0.895 222 R HN 0.034 nan 8.270 nan 0.000 0.450 223 V N 0.107 119.892 119.914 -0.215 0.000 2.427 223 V HA -0.230 3.891 4.120 0.002 0.000 0.248 223 V C 2.246 178.299 176.094 -0.069 0.000 1.051 223 V CA 1.894 64.153 62.300 -0.067 0.000 1.048 223 V CB -0.307 31.507 31.823 -0.016 0.000 0.666 223 V HN 0.312 nan 8.190 nan 0.000 0.456 224 S N 0.981 116.594 115.700 -0.144 0.000 2.370 224 S HA -0.209 4.262 4.470 0.002 0.000 0.226 224 S C 1.518 176.166 174.600 0.081 0.000 1.033 224 S CA 1.933 60.136 58.200 0.005 0.000 1.011 224 S CB -0.358 62.824 63.200 -0.030 0.000 0.852 224 S HN 0.904 nan 8.310 nan 0.000 0.457 225 D N -1.384 118.974 120.400 -0.070 0.000 2.424 225 D HA 0.318 4.960 4.640 0.002 0.000 0.220 225 D C 1.056 177.184 176.300 -0.287 0.000 1.150 225 D CA 0.654 54.611 54.000 -0.072 0.000 0.831 225 D CB -0.423 40.344 40.800 -0.055 0.000 0.981 225 D HN 0.422 nan 8.370 nan 0.000 0.500 226 G N 0.996 109.407 108.800 -0.647 0.000 2.179 226 G HA2 -0.428 3.533 3.960 0.002 0.000 0.260 226 G HA3 -0.428 3.533 3.960 0.002 0.000 0.260 226 G C 1.280 175.933 174.900 -0.412 0.000 0.977 226 G CA 0.340 44.813 45.100 -1.044 0.000 0.641 226 G HN 0.415 nan 8.290 nan 0.000 0.533 227 R N -1.208 119.095 120.500 -0.330 0.000 2.105 227 R HA 0.061 4.402 4.340 0.002 0.000 0.239 227 R C 0.496 176.737 176.300 -0.100 0.000 1.135 227 R CA 1.253 57.180 56.100 -0.287 0.000 0.967 227 R CB -0.101 29.901 30.300 -0.497 0.000 0.861 227 R HN 0.356 nan 8.270 nan 0.000 0.442 228 F N -1.368 118.511 119.950 -0.117 0.000 2.522 228 F HA 0.156 4.684 4.527 0.002 0.000 0.324 228 F C 1.071 176.860 175.800 -0.019 0.000 1.077 228 F CA -1.839 56.130 58.000 -0.051 0.000 0.944 228 F CB 1.601 40.571 39.000 -0.050 0.000 1.175 228 F HN -0.321 nan 8.300 nan 0.000 0.468 229 V N -0.204 119.868 119.914 0.264 0.000 3.125 229 V HA 0.381 4.502 4.120 0.002 0.000 0.249 229 V C 0.129 176.422 176.094 0.332 0.000 1.113 229 V CA 0.645 63.128 62.300 0.304 0.000 1.106 229 V CB -0.027 31.939 31.823 0.238 0.000 0.768 229 V HN 0.488 nan 8.190 nan 0.000 0.468 230 L N 0.429 121.764 121.223 0.187 0.000 2.445 230 L HA 0.868 5.209 4.340 0.002 0.000 0.262 230 L C -0.116 176.820 176.870 0.109 0.000 0.974 230 L CA -0.130 54.772 54.840 0.104 0.000 0.822 230 L CB 2.159 44.161 42.059 -0.095 0.000 1.339 230 L HN 0.219 nan 8.230 nan 0.000 0.409 231 G N 0.557 109.434 108.800 0.129 0.000 2.482 231 G HA2 0.554 4.515 3.960 0.002 0.000 0.317 231 G HA3 0.554 4.515 3.960 0.002 0.000 0.317 231 G C -2.396 172.599 174.900 0.159 0.000 1.241 231 G CA -0.333 44.828 45.100 0.102 0.000 0.967 231 G HN 0.396 nan 8.290 nan 0.000 0.482 232 Y N 0.873 121.144 120.300 -0.047 0.000 2.409 232 Y HA 0.392 4.943 4.550 0.002 0.000 0.343 232 Y C 0.804 176.673 175.900 -0.052 0.000 0.973 232 Y CA -0.622 57.383 58.100 -0.158 0.000 1.064 232 Y CB 1.310 39.496 38.460 -0.457 0.000 1.207 232 Y HN 0.841 nan 8.280 nan 0.000 0.452 233 N N 4.215 122.458 118.700 -0.762 0.000 2.758 233 N HA -0.180 4.561 4.740 0.002 0.000 0.248 233 N C -1.168 174.268 175.510 -0.123 0.000 1.076 233 N CA 0.085 52.800 53.050 -0.559 0.000 0.696 233 N CB -0.492 37.749 38.487 -0.409 0.000 0.979 233 N HN 0.277 nan 8.380 nan 0.000 0.550 234 I N 1.185 121.672 120.570 -0.139 0.000 2.499 234 I HA 0.222 4.393 4.170 0.002 0.000 0.296 234 I C 1.187 177.295 176.117 -0.015 0.000 0.992 234 I CA -0.480 60.787 61.300 -0.055 0.000 1.297 234 I CB 0.981 38.933 38.000 -0.080 0.000 1.410 234 I HN 0.083 nan 8.210 nan 0.000 0.507 235 L N 4.543 125.808 121.223 0.070 0.000 2.562 235 L HA 0.079 4.420 4.340 0.002 0.000 0.271 235 L C 1.659 178.519 176.870 -0.017 0.000 1.167 235 L CA 0.001 54.832 54.840 -0.015 0.000 0.917 235 L CB 0.370 42.269 42.059 -0.266 0.000 1.187 235 L HN 0.862 nan 8.230 nan 0.000 0.482 236 G N 1.589 110.364 108.800 -0.042 0.000 2.422 236 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 236 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 236 G C 1.593 176.539 174.900 0.077 0.000 1.140 236 G CA 0.830 45.925 45.100 -0.008 0.000 0.775 236 G HN 0.723 nan 8.290 nan 0.000 0.545 237 S N 0.285 116.043 115.700 0.096 0.000 2.356 237 S HA -0.156 4.315 4.470 0.002 0.000 0.223 237 S C 2.167 176.984 174.600 0.363 0.000 1.032 237 S CA 1.253 59.574 58.200 0.203 0.000 1.005 237 S CB -0.634 62.693 63.200 0.211 0.000 0.867 237 S HN 0.313 nan 8.310 nan 0.000 0.449 238 Y N 2.439 122.839 120.300 0.167 0.000 2.242 238 Y HA 0.212 4.763 4.550 0.002 0.000 0.291 238 Y C 3.037 179.092 175.900 0.258 0.000 1.137 238 Y CA -0.208 58.029 58.100 0.228 0.000 1.181 238 Y CB -1.484 37.105 38.460 0.215 0.000 0.989 238 Y HN 0.383 nan 8.280 nan 0.000 0.527 239 A N 0.142 123.151 122.820 0.316 0.000 1.877 239 A HA -0.094 4.227 4.320 0.002 0.000 0.216 239 A C 2.554 180.276 177.584 0.229 0.000 1.186 239 A CA 1.973 54.138 52.037 0.213 0.000 0.620 239 A CB -1.141 17.916 19.000 0.095 0.000 0.822 239 A HN 0.354 nan 8.150 nan 0.000 0.443 240 A N -0.122 122.811 122.820 0.188 0.000 1.933 240 A HA -0.208 4.113 4.320 0.002 0.000 0.218 240 A C 1.821 179.507 177.584 0.171 0.000 1.175 240 A CA 2.229 54.358 52.037 0.152 0.000 0.628 240 A CB -0.733 18.340 19.000 0.121 0.000 0.814 240 A HN 0.579 nan 8.150 nan 0.000 0.444 241 D N -1.790 118.737 120.400 0.212 0.000 2.097 241 D HA -0.190 4.451 4.640 0.002 0.000 0.195 241 D C 1.626 178.010 176.300 0.141 0.000 0.989 241 D CA 1.440 55.532 54.000 0.155 0.000 0.827 241 D CB -0.249 40.642 40.800 0.151 0.000 0.966 241 D HN 0.585 nan 8.370 nan 0.000 0.456 242 W N 1.014 122.378 121.300 0.106 0.000 2.333 242 W HA -0.087 4.574 4.660 0.002 0.000 0.316 242 W C 2.649 179.271 176.519 0.173 0.000 1.215 242 W CA 1.949 59.383 57.345 0.150 0.000 1.278 242 W CB -0.838 28.667 29.460 0.076 0.000 1.154 242 W HN 0.061 nan 8.180 nan 0.000 0.486 243 A N -0.205 122.818 122.820 0.338 0.000 1.978 243 A HA -0.256 4.065 4.320 0.002 0.000 0.220 243 A C 2.066 179.719 177.584 0.116 0.000 1.170 243 A CA 2.479 54.635 52.037 0.199 0.000 0.636 243 A CB -1.413 17.658 19.000 0.119 0.000 0.810 243 A HN 0.301 nan 8.150 nan 0.000 0.448 244 S N -0.719 115.033 115.700 0.087 0.000 2.419 244 S HA -0.129 4.342 4.470 0.002 0.000 0.233 244 S C 1.873 176.452 174.600 -0.035 0.000 1.016 244 S CA 1.374 59.588 58.200 0.024 0.000 0.974 244 S CB -0.274 62.936 63.200 0.017 0.000 0.786 244 S HN 0.644 nan 8.310 nan 0.000 0.492 245 R N -0.626 119.830 120.500 -0.074 0.000 2.279 245 R HA 0.256 4.598 4.340 0.002 0.000 0.195 245 R C -0.269 175.772 176.300 -0.432 0.000 0.905 245 R CA 0.318 56.249 56.100 -0.281 0.000 1.044 245 R CB 0.291 30.327 30.300 -0.440 0.000 1.056 245 R HN 0.512 nan 8.270 nan 0.000 0.535 246 H N 0.418 119.498 119.070 0.017 0.000 2.887 246 H HA 0.162 4.720 4.556 0.002 0.000 0.300 246 H C -1.889 173.485 175.328 0.078 0.000 1.038 246 H CA -1.909 54.187 56.048 0.080 0.000 1.352 246 H CB 1.636 31.527 29.762 0.215 0.000 1.473 246 H HN -0.076 nan 8.280 nan 0.000 0.503 247 P HA -0.121 nan 4.420 nan 0.000 0.226 247 P C 0.214 177.535 177.300 0.035 0.000 1.153 247 P CA 0.873 64.007 63.100 0.056 0.000 0.777 247 P CB 0.598 32.314 31.700 0.026 0.000 0.794 248 D N -0.392 120.048 120.400 0.067 0.000 2.349 248 D HA 0.028 4.670 4.640 0.002 0.000 0.224 248 D C 0.379 176.655 176.300 -0.040 0.000 1.029 248 D CA 0.309 54.304 54.000 -0.008 0.000 0.879 248 D CB 0.060 40.880 40.800 0.033 0.000 0.906 248 D HN 0.083 nan 8.370 nan 0.000 0.528 249 V N 1.069 120.984 119.914 0.002 0.000 2.385 249 V HA 0.534 4.655 4.120 0.002 0.000 0.269 249 V C 0.965 176.915 176.094 -0.239 0.000 1.043 249 V CA -0.709 61.542 62.300 -0.080 0.000 0.906 249 V CB 1.233 33.086 31.823 0.051 0.000 0.995 249 V HN 0.010 nan 8.190 nan 0.000 0.467 250 G N 4.648 113.069 108.800 -0.631 0.000 2.434 250 G HA2 0.786 4.747 3.960 0.002 0.000 0.330 250 G HA3 0.786 4.747 3.960 0.002 0.000 0.330 250 G C -0.924 173.737 174.900 -0.398 0.000 1.155 250 G CA -0.622 43.985 45.100 -0.821 0.000 0.917 250 G HN 0.594 nan 8.290 nan 0.000 0.493 251 I N 0.088 120.641 120.570 -0.029 0.000 2.545 251 I HA 0.409 4.580 4.170 0.002 0.000 0.292 251 I C -0.790 175.418 176.117 0.151 0.000 1.040 251 I CA -1.004 60.346 61.300 0.084 0.000 1.068 251 I CB 2.660 40.677 38.000 0.029 0.000 1.251 251 I HN 0.098 nan 8.210 nan 0.000 0.424 252 V N 6.386 126.354 119.914 0.090 0.000 2.483 252 V HA 0.335 4.456 4.120 0.002 0.000 0.297 252 V C -0.348 175.597 176.094 -0.248 0.000 1.027 252 V CA -0.614 61.652 62.300 -0.056 0.000 0.855 252 V CB 1.765 33.554 31.823 -0.056 0.000 0.995 252 V HN 0.396 nan 8.190 nan 0.000 0.424 253 L N 8.071 129.143 121.223 -0.252 0.000 2.369 253 L HA 0.360 4.702 4.340 0.002 0.000 0.279 253 L C -2.157 174.422 176.870 -0.485 0.000 1.108 253 L CA -0.970 53.651 54.840 -0.364 0.000 0.852 253 L CB 0.442 42.321 42.059 -0.299 0.000 1.169 253 L HN 0.421 nan 8.230 nan 0.000 0.452 254 P HA 0.026 nan 4.420 nan 0.000 0.264 254 P C -0.022 177.013 177.300 -0.442 0.000 1.193 254 P CA 0.122 62.740 63.100 -0.803 0.000 0.763 254 P CB 0.541 31.617 31.700 -1.040 0.000 0.810 255 K N 1.927 122.148 120.400 -0.298 0.000 2.243 255 K HA -0.080 4.242 4.320 0.002 0.000 0.201 255 K C 1.321 177.865 176.600 -0.093 0.000 1.051 255 K CA 1.004 57.202 56.287 -0.149 0.000 0.970 255 K CB -0.063 32.385 32.500 -0.086 0.000 0.755 255 K HN 0.558 nan 8.250 nan 0.000 0.465 256 D N 0.532 120.863 120.400 -0.115 0.000 2.084 256 D HA -0.178 4.463 4.640 0.002 0.000 0.196 256 D C 0.604 176.951 176.300 0.078 0.000 0.985 256 D CA 1.369 55.369 54.000 0.001 0.000 0.826 256 D CB -0.314 40.510 40.800 0.041 0.000 0.978 256 D HN 0.318 nan 8.370 nan 0.000 0.456 257 Y N -3.552 116.662 120.300 -0.142 0.000 2.641 257 Y HA 0.613 5.164 4.550 0.002 0.000 0.333 257 Y C -1.512 174.244 175.900 -0.240 0.000 1.174 257 Y CA -1.347 56.663 58.100 -0.150 0.000 1.057 257 Y CB 0.974 39.372 38.460 -0.104 0.000 1.322 257 Y HN -0.234 nan 8.280 nan 0.000 0.457 258 T N 2.752 117.251 114.554 -0.092 0.000 2.864 258 T HA 0.478 4.830 4.350 0.002 0.000 0.299 258 T C -0.854 173.756 174.700 -0.150 0.000 1.011 258 T CA -0.629 61.319 62.100 -0.254 0.000 0.975 258 T CB 1.165 69.835 68.868 -0.330 0.000 0.962 258 T HN 0.658 nan 8.240 nan 0.000 0.448 259 V N 4.216 124.027 119.914 -0.171 0.000 2.637 259 V HA 0.287 4.408 4.120 0.002 0.000 0.296 259 V C 0.203 176.126 176.094 -0.286 0.000 1.046 259 V CA -0.183 62.015 62.300 -0.170 0.000 1.066 259 V CB 1.126 32.862 31.823 -0.146 0.000 0.968 259 V HN 0.641 nan 8.190 nan 0.000 0.483 260 V N 6.239 126.011 119.914 -0.237 0.000 2.588 260 V HA 0.591 4.713 4.120 0.002 0.000 0.304 260 V C -0.095 175.900 176.094 -0.165 0.000 1.042 260 V CA -0.677 61.416 62.300 -0.346 0.000 0.877 260 V CB 1.651 33.032 31.823 -0.736 0.000 0.996 260 V HN 0.995 nan 8.190 nan 0.000 0.425 261 M N 3.095 122.674 119.600 -0.035 0.000 2.762 261 M HA 0.884 5.365 4.480 0.002 0.000 0.306 261 M C -0.462 175.873 176.300 0.058 0.000 1.223 261 M CA -0.178 55.160 55.300 0.064 0.000 0.896 261 M CB 2.134 34.806 32.600 0.119 0.000 1.684 261 M HN 0.302 nan 8.290 nan 0.000 0.491 262 S N 0.103 115.894 115.700 0.151 0.000 2.614 262 S HA 0.578 5.049 4.470 0.002 0.000 0.288 262 S C -0.941 173.763 174.600 0.172 0.000 1.137 262 S CA -0.929 57.430 58.200 0.265 0.000 0.992 262 S CB 1.336 64.833 63.200 0.495 0.000 1.026 262 S HN 0.675 nan 8.310 nan 0.000 0.486 263 R N 1.907 122.486 120.500 0.132 0.000 2.489 263 R HA 0.306 4.647 4.340 0.002 0.000 0.287 263 R C -0.500 175.869 176.300 0.116 0.000 1.053 263 R CA 0.343 56.402 56.100 -0.068 0.000 1.036 263 R CB 0.231 30.316 30.300 -0.359 0.000 0.966 263 R HN 0.535 nan 8.270 nan 0.000 0.432 264 I N 1.749 122.330 120.570 0.018 0.000 2.354 264 I HA 0.283 4.454 4.170 0.002 0.000 0.292 264 I C 0.673 176.901 176.117 0.186 0.000 0.989 264 I CA -0.418 60.974 61.300 0.153 0.000 1.188 264 I CB 1.986 40.027 38.000 0.068 0.000 1.342 264 I HN 0.648 nan 8.210 nan 0.000 0.457 265 G N 6.716 115.720 108.800 0.339 0.000 2.388 265 G HA2 0.741 4.702 3.960 0.002 0.000 0.330 265 G HA3 0.741 4.702 3.960 0.002 0.000 0.330 265 G C -1.102 173.898 174.900 0.166 0.000 1.142 265 G CA -0.336 44.877 45.100 0.188 0.000 0.908 265 G HN 0.499 nan 8.290 nan 0.000 0.473 266 L N -0.455 120.730 121.223 -0.063 0.000 2.540 266 L HA 0.782 5.123 4.340 0.002 0.000 0.256 266 L C -0.985 175.923 176.870 0.063 0.000 1.001 266 L CA -1.296 53.604 54.840 0.100 0.000 0.843 266 L CB 1.596 43.697 42.059 0.070 0.000 1.436 266 L HN 0.311 nan 8.230 nan 0.000 0.410 267 V N 1.649 121.653 119.914 0.150 0.000 2.350 267 V HA 0.514 4.635 4.120 0.002 0.000 0.276 267 V C -2.118 174.007 176.094 0.051 0.000 1.028 267 V CA -1.463 60.907 62.300 0.117 0.000 0.860 267 V CB 1.171 33.072 31.823 0.130 0.000 0.990 267 V HN 0.718 nan 8.190 nan 0.000 0.453 268 P HA 0.024 nan 4.420 nan 0.000 0.266 268 P C 0.967 178.273 177.300 0.009 0.000 1.195 268 P CA 0.075 63.175 63.100 0.001 0.000 0.768 268 P CB 0.711 32.380 31.700 -0.052 0.000 0.838 269 E N 3.094 123.306 120.200 0.020 0.000 2.130 269 E HA -0.239 4.112 4.350 0.002 0.000 0.196 269 E C 1.067 177.659 176.600 -0.014 0.000 0.998 269 E CA 1.843 58.242 56.400 -0.002 0.000 0.806 269 E CB -0.208 29.474 29.700 -0.030 0.000 0.738 269 E HN 0.476 nan 8.360 nan 0.000 0.459 270 A N 0.289 123.102 122.820 -0.012 0.000 2.415 270 A HA 0.489 4.810 4.320 0.002 0.000 0.248 270 A C 0.757 178.319 177.584 -0.036 0.000 1.299 270 A CA 0.455 52.480 52.037 -0.019 0.000 0.899 270 A CB -0.209 18.788 19.000 -0.005 0.000 0.997 270 A HN 0.241 nan 8.150 nan 0.000 0.506 271 A N -0.389 122.405 122.820 -0.044 0.000 2.565 271 A HA 0.397 4.719 4.320 0.002 0.000 0.237 271 A C 1.540 179.094 177.584 -0.050 0.000 1.053 271 A CA 0.505 52.504 52.037 -0.063 0.000 0.755 271 A CB 0.090 19.062 19.000 -0.047 0.000 0.980 271 A HN 1.261 nan 8.150 nan 0.000 0.506 272 A N 2.598 125.382 122.820 -0.061 0.000 1.968 272 A HA 0.015 4.336 4.320 0.002 0.000 0.217 272 A C 1.021 178.585 177.584 -0.034 0.000 1.169 272 A CA 1.073 53.083 52.037 -0.045 0.000 0.638 272 A CB -0.083 18.886 19.000 -0.051 0.000 0.812 272 A HN 0.782 nan 8.150 nan 0.000 0.446 273 N N -0.377 118.299 118.700 -0.040 0.000 2.791 273 N HA 0.178 4.919 4.740 0.002 0.000 0.265 273 N C -2.460 173.038 175.510 -0.019 0.000 1.580 273 N CA -1.034 52.001 53.050 -0.024 0.000 0.809 273 N CB 1.459 39.933 38.487 -0.021 0.000 1.178 273 N HN 0.185 nan 8.380 nan 0.000 0.499 274 P HA -0.100 nan 4.420 nan 0.000 0.220 274 P C 0.741 178.048 177.300 0.012 0.000 1.148 274 P CA 1.248 64.349 63.100 0.002 0.000 0.803 274 P CB 0.691 32.395 31.700 0.006 0.000 0.782 275 E N 0.052 120.259 120.200 0.011 0.000 2.077 275 E HA -0.091 4.260 4.350 0.002 0.000 0.193 275 E C 2.232 178.851 176.600 0.033 0.000 0.989 275 E CA 0.919 57.331 56.400 0.020 0.000 0.800 275 E CB -0.961 28.750 29.700 0.018 0.000 0.746 275 E HN 0.233 nan 8.360 nan 0.000 0.452 276 L N 0.025 121.267 121.223 0.031 0.000 2.093 276 L HA -0.054 4.288 4.340 0.002 0.000 0.208 276 L C 2.446 179.320 176.870 0.007 0.000 1.085 276 L CA 1.151 56.026 54.840 0.057 0.000 0.755 276 L CB -0.857 41.229 42.059 0.045 0.000 0.904 276 L HN 0.290 nan 8.230 nan 0.000 0.435 277 G N -0.018 108.765 108.800 -0.029 0.000 2.446 277 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 277 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 277 G C 1.748 176.619 174.900 -0.048 0.000 1.168 277 G CA 0.555 45.632 45.100 -0.038 0.000 0.771 277 G HN 0.271 nan 8.290 nan 0.000 0.551 278 R N -0.379 120.121 120.500 -0.000 0.000 2.120 278 R HA 0.042 4.383 4.340 0.002 0.000 0.234 278 R C 2.690 178.974 176.300 -0.027 0.000 1.123 278 R CA 0.926 57.018 56.100 -0.013 0.000 0.975 278 R CB -0.241 30.065 30.300 0.010 0.000 0.866 278 R HN 0.261 nan 8.270 nan 0.000 0.446 279 R N -0.354 120.171 120.500 0.042 0.000 2.081 279 R HA -0.192 4.149 4.340 0.002 0.000 0.235 279 R C 2.016 178.445 176.300 0.215 0.000 1.131 279 R CA 1.590 57.781 56.100 0.151 0.000 0.960 279 R CB -0.275 30.180 30.300 0.258 0.000 0.856 279 R HN 0.211 nan 8.270 nan 0.000 0.436 280 Y N 0.824 121.016 120.300 -0.181 0.000 2.145 280 Y HA -0.247 4.305 4.550 0.002 0.000 0.286 280 Y C 2.001 177.559 175.900 -0.570 0.000 1.145 280 Y CA 1.570 59.319 58.100 -0.585 0.000 1.148 280 Y CB -0.377 37.448 38.460 -1.060 0.000 0.981 280 Y HN 0.093 nan 8.280 nan 0.000 0.507 281 L N 0.854 121.692 121.223 -0.642 0.000 2.013 281 L HA -0.239 4.102 4.340 0.002 0.000 0.212 281 L C 2.285 178.967 176.870 -0.315 0.000 1.073 281 L CA 2.467 56.967 54.840 -0.568 0.000 0.753 281 L CB -1.173 40.717 42.059 -0.282 0.000 0.890 281 L HN 0.406 nan 8.230 nan 0.000 0.432 282 E N -1.418 118.661 120.200 -0.202 0.000 2.097 282 E HA -0.320 4.031 4.350 0.002 0.000 0.196 282 E C 2.161 178.715 176.600 -0.077 0.000 1.000 282 E CA 1.737 58.047 56.400 -0.150 0.000 0.804 282 E CB -0.409 29.257 29.700 -0.057 0.000 0.740 282 E HN 0.541 nan 8.360 nan 0.000 0.454 283 F N -0.046 119.848 119.950 -0.093 0.000 2.102 283 F HA -0.162 4.367 4.527 0.002 0.000 0.298 283 F C 1.730 177.467 175.800 -0.105 0.000 1.105 283 F CA 1.497 59.468 58.000 -0.047 0.000 1.239 283 F CB -0.384 38.677 39.000 0.101 0.000 0.991 283 F HN 0.026 nan 8.300 nan 0.000 0.474 284 F N -0.152 119.565 119.950 -0.388 0.000 2.250 284 F HA -0.237 4.291 4.527 0.002 0.000 0.301 284 F C 2.205 177.814 175.800 -0.317 0.000 1.077 284 F CA 1.107 58.863 58.000 -0.406 0.000 1.348 284 F CB -0.327 38.410 39.000 -0.437 0.000 1.040 284 F HN 0.011 nan 8.300 nan 0.000 0.509 285 M N -0.725 118.743 119.600 -0.220 0.000 2.510 285 M HA 0.013 4.494 4.480 0.002 0.000 0.256 285 M C 1.099 177.350 176.300 -0.083 0.000 1.132 285 M CA 0.058 55.177 55.300 -0.303 0.000 1.105 285 M CB -0.075 32.095 32.600 -0.716 0.000 1.375 285 M HN -0.013 nan 8.290 nan 0.000 0.477 286 S N 0.484 116.061 115.700 -0.205 0.000 2.584 286 S HA 0.070 4.542 4.470 0.002 0.000 0.270 286 S C 0.974 175.481 174.600 -0.155 0.000 1.346 286 S CA -0.439 57.653 58.200 -0.180 0.000 1.018 286 S CB 1.254 64.288 63.200 -0.275 0.000 0.899 286 S HN 0.285 nan 8.310 nan 0.000 0.542 287 K N 0.861 121.205 120.400 -0.093 0.000 2.044 287 K HA -0.229 4.092 4.320 0.002 0.000 0.210 287 K C 2.168 178.684 176.600 -0.141 0.000 1.049 287 K CA 1.942 58.180 56.287 -0.081 0.000 0.927 287 K CB -0.335 32.136 32.500 -0.048 0.000 0.713 287 K HN 0.866 nan 8.250 nan 0.000 0.443 288 E N -0.741 119.345 120.200 -0.190 0.000 2.038 288 E HA -0.173 4.178 4.350 0.002 0.000 0.195 288 E C 1.944 178.323 176.600 -0.368 0.000 1.000 288 E CA 1.498 57.770 56.400 -0.213 0.000 0.803 288 E CB -0.272 29.340 29.700 -0.146 0.000 0.750 288 E HN 0.500 nan 8.360 nan 0.000 0.448 289 G N 0.532 108.877 108.800 -0.757 0.000 2.421 289 G HA2 -0.267 3.694 3.960 0.002 0.000 0.216 289 G HA3 -0.267 3.694 3.960 0.002 0.000 0.216 289 G C 1.529 176.151 174.900 -0.463 0.000 1.171 289 G CA 0.513 45.039 45.100 -0.956 0.000 0.775 289 G HN 0.220 nan 8.290 nan 0.000 0.543 290 Q N 0.133 119.754 119.800 -0.299 0.000 2.170 290 Q HA -0.074 4.267 4.340 0.002 0.000 0.203 290 Q C 2.739 178.690 176.000 -0.082 0.000 0.976 290 Q CA 1.549 57.282 55.803 -0.117 0.000 0.858 290 Q CB -0.516 28.216 28.738 -0.009 0.000 0.907 290 Q HN 0.445 nan 8.270 nan 0.000 0.433 291 T N 1.388 115.882 114.554 -0.101 0.000 2.857 291 T HA -0.027 4.324 4.350 0.002 0.000 0.266 291 T C 2.028 176.698 174.700 -0.049 0.000 1.048 291 T CA 0.615 62.680 62.100 -0.059 0.000 1.139 291 T CB -0.100 68.735 68.868 -0.055 0.000 0.874 291 T HN 0.182 nan 8.240 nan 0.000 0.455 292 I N 0.791 121.314 120.570 -0.078 0.000 2.179 292 I HA -0.212 3.959 4.170 0.002 0.000 0.242 292 I C 2.562 178.660 176.117 -0.032 0.000 1.088 292 I CA 1.404 62.675 61.300 -0.049 0.000 1.357 292 I CB -0.392 37.578 38.000 -0.049 0.000 1.051 292 I HN 0.228 nan 8.210 nan 0.000 0.409 293 M N 0.301 119.869 119.600 -0.054 0.000 2.082 293 M HA -0.274 4.208 4.480 0.002 0.000 0.258 293 M C 2.570 178.900 176.300 0.050 0.000 1.071 293 M CA 2.415 57.721 55.300 0.011 0.000 1.103 293 M CB -0.540 32.075 32.600 0.025 0.000 1.307 293 M HN 0.364 nan 8.290 nan 0.000 0.409 294 A N 0.021 122.865 122.820 0.039 0.000 1.902 294 A HA -0.142 4.179 4.320 0.002 0.000 0.217 294 A C 2.150 179.760 177.584 0.043 0.000 1.181 294 A CA 1.512 53.580 52.037 0.051 0.000 0.623 294 A CB -0.461 18.561 19.000 0.036 0.000 0.818 294 A HN 0.417 nan 8.150 nan 0.000 0.443 295 R N -1.166 119.349 120.500 0.025 0.000 2.237 295 R HA 0.123 4.464 4.340 0.002 0.000 0.195 295 R C 1.798 178.113 176.300 0.024 0.000 0.956 295 R CA 0.916 57.029 56.100 0.021 0.000 1.029 295 R CB -0.123 30.182 30.300 0.008 0.000 0.972 295 R HN 0.695 nan 8.270 nan 0.000 0.493 296 Q N -0.134 119.681 119.800 0.026 0.000 2.462 296 Q HA 0.244 4.585 4.340 0.002 0.000 0.224 296 Q C 1.601 177.628 176.000 0.044 0.000 0.911 296 Q CA 0.326 56.145 55.803 0.027 0.000 0.925 296 Q CB 0.661 29.410 28.738 0.017 0.000 1.063 296 Q HN 0.153 nan 8.270 nan 0.000 0.572 297 L N 0.527 121.787 121.223 0.062 0.000 2.640 297 L HA 0.170 4.511 4.340 0.002 0.000 0.230 297 L C -0.005 176.942 176.870 0.127 0.000 1.123 297 L CA -0.049 54.848 54.840 0.096 0.000 0.900 297 L CB 0.357 42.485 42.059 0.116 0.000 1.146 297 L HN 0.153 nan 8.230 nan 0.000 0.484 298 Q N 0.678 120.542 119.800 0.107 0.000 2.481 298 Q HA -0.182 4.160 4.340 0.002 0.000 0.272 298 Q C -0.168 175.921 176.000 0.149 0.000 1.157 298 Q CA 1.047 56.921 55.803 0.119 0.000 0.935 298 Q CB -1.753 27.059 28.738 0.125 0.000 1.338 298 Q HN 0.551 nan 8.270 nan 0.000 0.494 299 I N 1.434 122.097 120.570 0.156 0.000 2.359 299 I HA 0.242 4.413 4.170 0.002 0.000 0.284 299 I C -2.110 174.113 176.117 0.177 0.000 1.018 299 I CA -2.078 59.333 61.300 0.186 0.000 1.173 299 I CB 1.492 39.625 38.000 0.223 0.000 1.326 299 I HN -0.227 nan 8.210 nan 0.000 0.462 300 P HA 0.075 nan 4.420 nan 0.000 0.268 300 P C -0.409 177.026 177.300 0.225 0.000 1.204 300 P CA -0.093 63.128 63.100 0.201 0.000 0.768 300 P CB 0.741 32.595 31.700 0.256 0.000 0.842 301 A N 3.092 126.003 122.820 0.151 0.000 2.322 301 A HA 0.280 4.601 4.320 0.002 0.000 0.269 301 A C 1.105 178.752 177.584 0.105 0.000 1.094 301 A CA -0.242 51.874 52.037 0.132 0.000 0.807 301 A CB 0.203 19.241 19.000 0.063 0.000 1.047 301 A HN 0.404 nan 8.150 nan 0.000 0.487 302 V N 1.409 121.386 119.914 0.105 0.000 3.565 302 V HA 0.022 4.143 4.120 0.002 0.000 0.260 302 V C 1.427 177.294 176.094 -0.378 0.000 1.231 302 V CA 1.181 63.451 62.300 -0.049 0.000 1.100 302 V CB -0.023 31.829 31.823 0.049 0.000 0.807 302 V HN 0.883 nan 8.190 nan 0.000 0.454 303 S N 2.367 117.899 115.700 -0.280 0.000 2.537 303 S HA 0.084 4.555 4.470 0.002 0.000 0.286 303 S C -0.763 173.680 174.600 -0.261 0.000 1.299 303 S CA -0.769 57.211 58.200 -0.368 0.000 1.067 303 S CB 0.957 64.157 63.200 -0.000 0.000 0.864 303 S HN 0.289 nan 8.310 nan 0.000 0.494 304 P HA -0.005 nan 4.420 nan 0.000 0.234 304 P C 0.378 177.628 177.300 -0.084 0.000 1.167 304 P CA 0.780 63.784 63.100 -0.159 0.000 0.763 304 P CB 0.041 31.654 31.700 -0.146 0.000 0.835 305 E N -0.538 119.626 120.200 -0.059 0.000 2.481 305 E HA 0.080 4.431 4.350 0.002 0.000 0.195 305 E C 0.142 176.723 176.600 -0.032 0.000 1.047 305 E CA 0.112 56.493 56.400 -0.031 0.000 0.867 305 E CB 0.320 30.015 29.700 -0.009 0.000 0.858 305 E HN 0.116 nan 8.360 nan 0.000 0.513 306 V N 1.497 121.387 119.914 -0.041 0.000 2.398 306 V HA 0.502 4.623 4.120 0.002 0.000 0.286 306 V C -0.008 176.067 176.094 -0.032 0.000 1.026 306 V CA -0.712 61.569 62.300 -0.032 0.000 0.868 306 V CB 1.346 33.155 31.823 -0.025 0.000 0.982 306 V HN 0.086 nan 8.190 nan 0.000 0.443 307 A N 3.478 126.284 122.820 -0.023 0.000 2.311 307 A HA 1.057 5.379 4.320 0.002 0.000 0.334 307 A C 0.371 177.948 177.584 -0.012 0.000 1.139 307 A CA 0.073 52.097 52.037 -0.021 0.000 0.830 307 A CB 1.552 20.541 19.000 -0.019 0.000 1.234 307 A HN 1.957 nan 8.150 nan 0.000 0.483 308 G N -0.173 108.622 108.800 -0.010 0.000 2.331 308 G HA2 0.143 4.105 3.960 0.002 0.000 0.402 308 G HA3 0.143 4.105 3.960 0.002 0.000 0.402 308 G C 0.241 175.145 174.900 0.006 0.000 1.275 308 G CA 0.323 45.423 45.100 -0.001 0.000 1.003 308 G HN 1.284 nan 8.290 nan 0.000 0.500 309 E N -0.759 119.451 120.200 0.017 0.000 2.158 309 E HA -0.000 4.351 4.350 0.002 0.000 0.191 309 E C 1.043 177.675 176.600 0.053 0.000 0.982 309 E CA 0.929 57.346 56.400 0.029 0.000 0.823 309 E CB -0.029 29.689 29.700 0.030 0.000 0.766 309 E HN 0.416 nan 8.360 nan 0.000 0.468 310 N N 1.713 120.446 118.700 0.055 0.000 3.303 310 N HA 0.054 4.796 4.740 0.002 0.000 0.304 310 N C -1.132 174.423 175.510 0.074 0.000 1.302 310 N CA 0.109 53.207 53.050 0.080 0.000 1.213 310 N CB 0.484 39.019 38.487 0.078 0.000 1.481 310 N HN 0.279 nan 8.380 nan 0.000 0.546 311 T N -4.118 110.471 114.554 0.057 0.000 2.903 311 T HA 0.509 4.860 4.350 0.002 0.000 0.299 311 T C 1.027 175.700 174.700 -0.045 0.000 1.093 311 T CA -0.878 61.231 62.100 0.015 0.000 1.002 311 T CB 1.793 70.648 68.868 -0.022 0.000 1.127 311 T HN 0.004 nan 8.240 nan 0.000 0.488 312 A N 1.944 124.649 122.820 -0.191 0.000 1.908 312 A HA -0.108 4.213 4.320 0.002 0.000 0.218 312 A C 2.178 179.485 177.584 -0.462 0.000 1.181 312 A CA 2.287 53.899 52.037 -0.708 0.000 0.627 312 A CB -1.438 16.960 19.000 -1.003 0.000 0.818 312 A HN 0.921 nan 8.150 nan 0.000 0.445 313 N N -0.482 118.071 118.700 -0.244 0.000 2.036 313 N HA -0.141 4.600 4.740 0.002 0.000 0.195 313 N C 1.700 177.151 175.510 -0.098 0.000 1.037 313 N CA 2.567 55.527 53.050 -0.150 0.000 0.855 313 N CB -0.535 37.894 38.487 -0.098 0.000 1.033 313 N HN 0.399 nan 8.380 nan 0.000 0.423 314 T N 0.377 114.892 114.554 -0.064 0.000 2.777 314 T HA -0.049 4.302 4.350 0.002 0.000 0.266 314 T C 1.982 176.686 174.700 0.006 0.000 1.040 314 T CA 1.200 63.283 62.100 -0.028 0.000 1.141 314 T CB -0.193 68.668 68.868 -0.011 0.000 0.868 314 T HN 0.239 nan 8.240 nan 0.000 0.444 315 M N 0.936 120.570 119.600 0.057 0.000 2.108 315 M HA -0.155 4.326 4.480 0.002 0.000 0.261 315 M C 2.595 179.025 176.300 0.217 0.000 1.066 315 M CA 1.670 57.104 55.300 0.223 0.000 1.107 315 M CB -0.432 32.361 32.600 0.321 0.000 1.356 315 M HN 0.271 nan 8.290 nan 0.000 0.406 316 Q N -0.294 119.547 119.800 0.068 0.000 2.119 316 Q HA -0.117 4.224 4.340 0.002 0.000 0.201 316 Q C 2.259 178.269 176.000 0.017 0.000 0.972 316 Q CA 1.487 57.318 55.803 0.045 0.000 0.847 316 Q CB -0.265 28.436 28.738 -0.062 0.000 0.903 316 Q HN 0.587 nan 8.270 nan 0.000 0.433 317 A N 1.122 123.932 122.820 -0.018 0.000 1.877 317 A HA -0.182 4.139 4.320 0.002 0.000 0.216 317 A C 1.961 179.512 177.584 -0.054 0.000 1.186 317 A CA 1.270 53.286 52.037 -0.035 0.000 0.620 317 A CB -0.375 18.600 19.000 -0.042 0.000 0.822 317 A HN 0.216 nan 8.150 nan 0.000 0.443 318 I N -0.635 119.879 120.570 -0.094 0.000 2.286 318 I HA -0.118 4.053 4.170 0.002 0.000 0.245 318 I C 2.052 177.996 176.117 -0.289 0.000 1.104 318 I CA 1.577 62.740 61.300 -0.227 0.000 1.397 318 I CB -1.769 36.011 38.000 -0.365 0.000 1.072 318 I HN 0.451 nan 8.210 nan 0.000 0.417 319 H N -0.151 118.921 119.070 0.003 0.000 2.553 319 H HA 0.356 4.914 4.556 0.002 0.000 0.276 319 H C 1.622 176.950 175.328 -0.001 0.000 0.979 319 H CA 0.570 56.617 56.048 -0.000 0.000 1.268 319 H CB 0.005 29.770 29.762 0.005 0.000 1.450 319 H HN 0.357 nan 8.280 nan 0.000 0.527 320 G N 1.049 109.911 108.800 0.103 0.000 2.574 320 G HA2 -0.422 3.539 3.960 0.002 0.000 0.286 320 G HA3 -0.422 3.539 3.960 0.002 0.000 0.286 320 G C 1.369 176.302 174.900 0.055 0.000 1.212 320 G CA 0.611 45.743 45.100 0.054 0.000 0.979 320 G HN 0.607 nan 8.290 nan 0.000 0.557 321 A N -0.125 122.716 122.820 0.035 0.000 2.216 321 A HA 0.132 4.454 4.320 0.002 0.000 0.214 321 A C 2.232 179.838 177.584 0.036 0.000 1.160 321 A CA 2.165 54.218 52.037 0.026 0.000 0.725 321 A CB -0.356 18.655 19.000 0.017 0.000 0.784 321 A HN 0.862 nan 8.150 nan 0.000 0.472 322 Q N -0.206 119.623 119.800 0.048 0.000 2.135 322 Q HA -0.089 4.252 4.340 0.002 0.000 0.204 322 Q C 0.163 176.173 176.000 0.016 0.000 0.981 322 Q CA 0.726 56.553 55.803 0.039 0.000 0.856 322 Q CB -0.232 28.528 28.738 0.036 0.000 0.902 322 Q HN 0.637 nan 8.270 nan 0.000 0.425 323 L N 2.252 123.482 121.223 0.010 0.000 2.380 323 L HA 0.218 4.559 4.340 0.002 0.000 0.273 323 L C -0.032 176.819 176.870 -0.032 0.000 1.138 323 L CA -0.282 54.540 54.840 -0.031 0.000 0.832 323 L CB 0.665 42.737 42.059 0.022 0.000 1.124 323 L HN 0.103 nan 8.230 nan 0.000 0.454 324 R N 3.166 123.624 120.500 -0.069 0.000 2.564 324 R HA 0.350 4.692 4.340 0.002 0.000 0.282 324 R C -2.542 173.689 176.300 -0.115 0.000 1.573 324 R CA -1.891 54.163 56.100 -0.076 0.000 1.588 324 R CB 0.633 30.894 30.300 -0.065 0.000 1.154 324 R HN 0.334 nan 8.270 nan 0.000 0.606 325 P HA 0.211 nan 4.420 nan 0.000 0.276 325 P C -0.230 177.011 177.300 -0.098 0.000 1.261 325 P CA -0.410 62.586 63.100 -0.173 0.000 0.800 325 P CB 1.105 32.697 31.700 -0.179 0.000 1.066 326 V N 1.819 121.712 119.914 -0.035 0.000 2.409 326 V HA 0.352 4.473 4.120 0.002 0.000 0.291 326 V C -1.999 174.182 176.094 0.145 0.000 1.020 326 V CA -1.816 60.507 62.300 0.039 0.000 0.848 326 V CB 1.126 33.015 31.823 0.111 0.000 0.990 326 V HN 0.584 nan 8.190 nan 0.000 0.430 327 P HA 0.345 nan 4.420 nan 0.000 0.282 327 P C 0.339 177.813 177.300 0.289 0.000 1.249 327 P CA -0.195 63.074 63.100 0.282 0.000 0.806 327 P CB 2.259 34.063 31.700 0.174 0.000 0.984 328 V N 1.095 121.245 119.914 0.395 0.000 2.922 328 V HA -0.095 4.026 4.120 0.002 0.000 0.242 328 V C 2.510 178.804 176.094 0.334 0.000 1.094 328 V CA 1.664 64.169 62.300 0.342 0.000 1.106 328 V CB -1.180 30.841 31.823 0.330 0.000 0.799 328 V HN 0.649 nan 8.190 nan 0.000 0.474 329 S N 1.475 117.379 115.700 0.341 0.000 2.419 329 S HA -0.096 4.375 4.470 0.002 0.000 0.233 329 S C -0.082 174.743 174.600 0.375 0.000 1.016 329 S CA 1.380 59.793 58.200 0.356 0.000 0.974 329 S CB -1.728 61.616 63.200 0.241 0.000 0.786 329 S HN 0.554 nan 8.310 nan 0.000 0.492 330 P HA 0.278 nan 4.420 nan 0.000 0.225 330 P C 1.226 178.670 177.300 0.240 0.000 1.156 330 P CA 1.070 64.291 63.100 0.202 0.000 0.787 330 P CB -0.540 31.213 31.700 0.088 0.000 0.802 331 G N -0.224 108.689 108.800 0.189 0.000 2.499 331 G HA2 -0.270 3.691 3.960 0.002 0.000 0.232 331 G HA3 -0.270 3.691 3.960 0.002 0.000 0.232 331 G C 0.263 175.166 174.900 0.004 0.000 1.251 331 G CA -0.139 44.914 45.100 -0.077 0.000 0.917 331 G HN 0.237 nan 8.290 nan 0.000 0.580 332 L N 1.319 122.528 121.223 -0.025 0.000 2.201 332 L HA 0.162 4.503 4.340 0.002 0.000 0.212 332 L C 3.149 180.088 176.870 0.116 0.000 1.105 332 L CA 2.875 57.771 54.840 0.093 0.000 0.775 332 L CB -0.842 41.209 42.059 -0.013 0.000 0.913 332 L HN 0.720 nan 8.230 nan 0.000 0.440 333 M N -3.340 116.287 119.600 0.044 0.000 2.260 333 M HA -0.155 4.327 4.480 0.002 0.000 0.261 333 M C 1.758 178.016 176.300 -0.071 0.000 1.066 333 M CA 1.885 57.190 55.300 0.008 0.000 1.082 333 M CB -1.075 31.537 32.600 0.019 0.000 1.388 333 M HN -0.019 nan 8.290 nan 0.000 0.419 334 V N -0.409 119.377 119.914 -0.214 0.000 2.626 334 V HA -0.145 3.977 4.120 0.002 0.000 0.252 334 V C 0.677 176.480 176.094 -0.486 0.000 1.067 334 V CA 1.170 63.204 62.300 -0.443 0.000 1.081 334 V CB -1.212 30.168 31.823 -0.739 0.000 0.686 334 V HN 0.454 nan 8.190 nan 0.000 0.468 335 Y N -1.519 118.772 120.300 -0.014 0.000 2.457 335 Y HA 0.600 5.151 4.550 0.002 0.000 0.333 335 Y C -0.017 175.888 175.900 0.007 0.000 1.119 335 Y CA -1.554 56.542 58.100 -0.008 0.000 1.143 335 Y CB 0.747 39.185 38.460 -0.036 0.000 1.230 335 Y HN -0.119 nan 8.280 nan 0.000 0.469 336 L N 3.053 124.406 121.223 0.217 0.000 2.455 336 L HA 0.069 4.410 4.340 0.002 0.000 0.272 336 L C 0.166 177.090 176.870 0.091 0.000 1.174 336 L CA -0.136 54.796 54.840 0.153 0.000 0.869 336 L CB -0.440 41.756 42.059 0.229 0.000 1.130 336 L HN 0.660 nan 8.230 nan 0.000 0.474 337 D N 1.434 121.866 120.400 0.055 0.000 2.363 337 D HA 0.004 4.645 4.640 0.002 0.000 0.240 337 D C 0.757 177.043 176.300 -0.022 0.000 1.236 337 D CA -0.206 53.802 54.000 0.013 0.000 0.927 337 D CB 0.488 41.298 40.800 0.018 0.000 1.150 337 D HN 0.567 nan 8.370 nan 0.000 0.458 338 Q N -0.260 119.508 119.800 -0.052 0.000 2.112 338 Q HA -0.142 4.200 4.340 0.002 0.000 0.206 338 Q C 2.035 177.996 176.000 -0.065 0.000 0.987 338 Q CA 1.653 57.402 55.803 -0.090 0.000 0.858 338 Q CB -0.203 28.490 28.738 -0.074 0.000 0.905 338 Q HN 0.455 nan 8.270 nan 0.000 0.420 339 V N 0.879 120.778 119.914 -0.026 0.000 2.379 339 V HA -0.208 3.914 4.120 0.002 0.000 0.245 339 V C 1.953 178.053 176.094 0.010 0.000 1.044 339 V CA 1.629 63.922 62.300 -0.010 0.000 1.036 339 V CB -0.373 31.451 31.823 0.000 0.000 0.664 339 V HN 0.269 nan 8.190 nan 0.000 0.453 340 K N -0.072 120.345 120.400 0.028 0.000 2.097 340 K HA -0.173 4.149 4.320 0.002 0.000 0.206 340 K C 2.389 179.054 176.600 0.109 0.000 1.049 340 K CA 1.211 57.539 56.287 0.069 0.000 0.933 340 K CB -0.235 32.313 32.500 0.080 0.000 0.717 340 K HN 0.280 nan 8.250 nan 0.000 0.442 341 R N 0.855 121.391 120.500 0.060 0.000 2.094 341 R HA -0.147 4.194 4.340 0.002 0.000 0.239 341 R C 2.180 178.471 176.300 -0.016 0.000 1.137 341 R CA 1.991 58.086 56.100 -0.009 0.000 0.943 341 R CB -0.199 29.906 30.300 -0.325 0.000 0.850 341 R HN 0.050 nan 8.270 nan 0.000 0.433 342 S N 0.317 115.991 115.700 -0.044 0.000 2.382 342 S HA -0.061 4.411 4.470 0.002 0.000 0.228 342 S C 1.852 176.483 174.600 0.051 0.000 1.027 342 S CA 0.896 59.086 58.200 -0.018 0.000 0.991 342 S CB -0.124 63.060 63.200 -0.027 0.000 0.823 342 S HN 0.322 nan 8.310 nan 0.000 0.469 343 R N 0.790 121.329 120.500 0.066 0.000 2.075 343 R HA 0.057 4.398 4.340 0.002 0.000 0.232 343 R C 2.247 178.627 176.300 0.133 0.000 1.126 343 R CA 0.745 56.891 56.100 0.078 0.000 0.963 343 R CB -1.260 29.076 30.300 0.059 0.000 0.858 343 R HN 0.361 nan 8.270 nan 0.000 0.435 344 L N 1.159 122.506 121.223 0.208 0.000 2.083 344 L HA -0.060 4.281 4.340 0.002 0.000 0.209 344 L C 2.104 179.192 176.870 0.364 0.000 1.083 344 L CA 1.453 56.480 54.840 0.312 0.000 0.752 344 L CB -0.308 41.967 42.059 0.360 0.000 0.899 344 L HN 0.064 nan 8.230 nan 0.000 0.433 345 I N -0.183 120.570 120.570 0.306 0.000 2.315 345 I HA -0.262 3.909 4.170 0.002 0.000 0.248 345 I C 2.468 178.772 176.117 0.312 0.000 1.117 345 I CA 1.534 63.003 61.300 0.282 0.000 1.404 345 I CB -0.363 37.721 38.000 0.141 0.000 1.071 345 I HN 0.467 nan 8.210 nan 0.000 0.419 346 E N 1.242 121.563 120.200 0.202 0.000 2.152 346 E HA -0.250 4.102 4.350 0.002 0.000 0.192 346 E C 2.281 178.965 176.600 0.140 0.000 0.983 346 E CA 0.597 57.090 56.400 0.154 0.000 0.818 346 E CB -0.352 29.397 29.700 0.082 0.000 0.758 346 E HN 0.364 nan 8.360 nan 0.000 0.467 347 R N 0.177 120.750 120.500 0.122 0.000 2.081 347 R HA -0.177 4.164 4.340 0.002 0.000 0.235 347 R C 1.949 178.349 176.300 0.167 0.000 1.131 347 R CA 1.852 57.950 56.100 -0.004 0.000 0.960 347 R CB -0.426 29.765 30.300 -0.183 0.000 0.856 347 R HN 0.426 nan 8.270 nan 0.000 0.436 348 W N 1.359 122.805 121.300 0.242 0.000 2.358 348 W HA -0.113 4.548 4.660 0.002 0.000 0.303 348 W C 1.390 178.025 176.519 0.193 0.000 1.208 348 W CA 2.072 59.638 57.345 0.368 0.000 1.274 348 W CB -0.325 29.327 29.460 0.320 0.000 1.138 348 W HN 0.161 nan 8.180 nan 0.000 0.515 349 N N -0.073 118.808 118.700 0.300 0.000 2.166 349 N HA -0.254 4.487 4.740 0.002 0.000 0.186 349 N C 1.790 177.281 175.510 -0.032 0.000 1.019 349 N CA 1.642 54.723 53.050 0.051 0.000 0.856 349 N CB -0.446 38.136 38.487 0.158 0.000 0.993 349 N HN 0.395 nan 8.380 nan 0.000 0.426 350 E N 1.017 121.225 120.200 0.012 0.000 2.072 350 E HA -0.156 4.196 4.350 0.002 0.000 0.191 350 E C 1.896 178.466 176.600 -0.050 0.000 0.985 350 E CA 1.080 57.463 56.400 -0.028 0.000 0.801 350 E CB -0.060 29.616 29.700 -0.040 0.000 0.750 350 E HN 0.372 nan 8.360 nan 0.000 0.452 351 A N 1.282 124.082 122.820 -0.034 0.000 1.930 351 A HA -0.065 4.256 4.320 0.002 0.000 0.217 351 A C 2.238 179.770 177.584 -0.085 0.000 1.175 351 A CA 0.918 52.950 52.037 -0.007 0.000 0.627 351 A CB -0.574 18.533 19.000 0.178 0.000 0.815 351 A HN 0.333 nan 8.150 nan 0.000 0.443 352 L N -1.442 119.655 121.223 -0.210 0.000 2.275 352 L HA -0.112 4.229 4.340 0.002 0.000 0.215 352 L C 2.671 179.447 176.870 -0.156 0.000 1.119 352 L CA 1.092 55.772 54.840 -0.266 0.000 0.790 352 L CB -0.259 41.512 42.059 -0.480 0.000 0.919 352 L HN 0.346 nan 8.230 nan 0.000 0.443 353 R N -0.769 119.663 120.500 -0.112 0.000 2.206 353 R HA 0.057 4.398 4.340 0.002 0.000 0.198 353 R C 1.426 177.700 176.300 -0.044 0.000 0.986 353 R CA 0.318 56.377 56.100 -0.068 0.000 1.029 353 R CB 0.205 30.473 30.300 -0.054 0.000 0.966 353 R HN 0.327 nan 8.270 nan 0.000 0.487 354 S N 0.000 115.675 115.700 -0.042 0.000 2.498 354 S HA 0.000 4.471 4.470 0.002 0.000 0.327 354 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 354 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 354 S HN 0.000 nan 8.310 nan 0.000 0.517