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 2fpp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLQEYQSKK LMSDNGVKVQ RFFVADTANE ALEAAKRLNA KEIVLKAQIL DATA SEQUENCE AGGRGKGVFS SGLKGGVHLT KDPEVVGQLA KQMIGYNLAT KQTPKEGVKV DATA SEQUENCE NKVMVAEALD ISRETYLAIL MDRSCNGPVL VGSPQGGVDI EEVAASNPEL DATA SEQUENCE IFKEQIDIIE GIKDSQAQRM AENLGFLGPL QNQAADQIKK LYNLFLKIDA DATA SEQUENCE TQVEVNPFGE TPEGQVVCFD AKINFDDNAE FRQKDIFAMD DKSENEPIEN DATA SEQUENCE EAAKYDLKYI GLDGNIACFV NGAGLAMATC DIIFLNGGKP ANFLDLGGGV DATA SEQUENCE KESQVYQAFK LLTADPKVEA ILVNIFGGIV NCAIIANGIT KACRELELKV DATA SEQUENCE PLVVRLEGTN VHEAQNILTN SGLPITSAVD LEDAAKKAVA SVT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.141 0.000 0.988 1 M CB 0.000 32.342 32.600 -0.430 0.000 1.302 2 N N 4.831 123.475 118.700 -0.094 0.000 2.242 2 N HA 0.737 5.477 4.740 0.001 0.000 0.292 2 N C -1.532 173.933 175.510 -0.074 0.000 1.125 2 N CA -0.593 52.445 53.050 -0.019 0.000 0.783 2 N CB 2.602 41.081 38.487 -0.013 0.000 1.558 2 N HN 0.612 nan 8.380 nan 0.000 0.472 3 L N 1.088 122.302 121.223 -0.015 0.000 2.346 3 L HA 0.379 4.720 4.340 0.001 0.000 0.274 3 L C 0.405 177.211 176.870 -0.107 0.000 1.007 3 L CA -0.956 53.825 54.840 -0.098 0.000 0.818 3 L CB 1.689 43.704 42.059 -0.073 0.000 1.284 3 L HN 0.228 nan 8.230 nan 0.000 0.424 4 Q N 1.451 121.134 119.800 -0.195 0.000 2.421 4 Q HA -0.035 4.305 4.340 0.001 0.000 0.255 4 Q C 0.845 176.727 176.000 -0.196 0.000 1.013 4 Q CA 0.148 55.852 55.803 -0.165 0.000 0.895 4 Q CB 1.166 29.791 28.738 -0.188 0.000 1.271 4 Q HN 0.672 nan 8.270 nan 0.000 0.460 5 E N 1.781 121.931 120.200 -0.082 0.000 2.086 5 E HA -0.291 4.059 4.350 0.001 0.000 0.200 5 E C 1.651 178.149 176.600 -0.170 0.000 1.012 5 E CA 2.136 58.479 56.400 -0.095 0.000 0.812 5 E CB -0.243 29.423 29.700 -0.058 0.000 0.743 5 E HN 0.702 nan 8.360 nan 0.000 0.453 6 Y N 0.253 120.434 120.300 -0.199 0.000 2.274 6 Y HA -0.128 4.423 4.550 0.001 0.000 0.290 6 Y C 2.002 177.890 175.900 -0.020 0.000 1.145 6 Y CA 1.399 59.334 58.100 -0.274 0.000 1.203 6 Y CB -0.648 37.742 38.460 -0.117 0.000 0.984 6 Y HN 0.058 nan 8.280 nan 0.000 0.533 7 Q N 0.779 120.149 119.800 -0.717 0.000 2.083 7 Q HA -0.110 4.231 4.340 0.001 0.000 0.198 7 Q C 2.504 178.420 176.000 -0.140 0.000 0.969 7 Q CA 1.889 57.425 55.803 -0.446 0.000 0.838 7 Q CB -0.187 28.219 28.738 -0.553 0.000 0.900 7 Q HN 0.712 nan 8.270 nan 0.000 0.436 8 S N 0.520 116.150 115.700 -0.116 0.000 2.436 8 S HA -0.030 4.441 4.470 0.001 0.000 0.228 8 S C 1.728 176.338 174.600 0.017 0.000 1.014 8 S CA 0.566 58.759 58.200 -0.011 0.000 0.950 8 S CB -0.015 63.185 63.200 -0.001 0.000 0.784 8 S HN 0.163 nan 8.310 nan 0.000 0.504 9 K N 1.003 121.406 120.400 0.005 0.000 2.217 9 K HA 0.093 4.413 4.320 0.001 0.000 0.202 9 K C 2.322 179.055 176.600 0.221 0.000 1.051 9 K CA 0.637 56.970 56.287 0.076 0.000 0.952 9 K CB -0.031 32.446 32.500 -0.039 0.000 0.736 9 K HN 0.173 nan 8.250 nan 0.000 0.453 10 K N 1.134 121.694 120.400 0.267 0.000 2.031 10 K HA -0.101 4.219 4.320 0.001 0.000 0.205 10 K C 2.096 178.760 176.600 0.107 0.000 1.049 10 K CA 0.794 57.222 56.287 0.236 0.000 0.939 10 K CB -0.275 32.385 32.500 0.266 0.000 0.717 10 K HN 0.044 nan 8.250 nan 0.000 0.438 11 L N 1.573 122.842 121.223 0.077 0.000 2.043 11 L HA -0.174 4.166 4.340 0.001 0.000 0.212 11 L C 2.307 179.207 176.870 0.049 0.000 1.075 11 L CA 1.736 56.607 54.840 0.053 0.000 0.752 11 L CB -0.438 41.657 42.059 0.059 0.000 0.891 11 L HN 0.204 nan 8.230 nan 0.000 0.432 12 M N -1.755 117.876 119.600 0.052 0.000 2.099 12 M HA -0.189 4.292 4.480 0.001 0.000 0.262 12 M C 2.500 178.817 176.300 0.028 0.000 1.067 12 M CA 1.937 57.257 55.300 0.033 0.000 1.124 12 M CB -0.478 32.138 32.600 0.025 0.000 1.353 12 M HN 0.401 nan 8.290 nan 0.000 0.410 13 S N 0.254 115.982 115.700 0.046 0.000 2.382 13 S HA -0.178 4.293 4.470 0.001 0.000 0.228 13 S C 1.334 175.940 174.600 0.010 0.000 1.027 13 S CA 1.666 59.883 58.200 0.027 0.000 0.991 13 S CB -0.378 62.846 63.200 0.039 0.000 0.823 13 S HN 0.373 nan 8.310 nan 0.000 0.469 14 D N 1.380 121.791 120.400 0.018 0.000 2.310 14 D HA 0.038 4.678 4.640 0.001 0.000 0.212 14 D C 0.921 177.225 176.300 0.006 0.000 0.965 14 D CA 0.645 54.650 54.000 0.008 0.000 0.879 14 D CB -0.276 40.532 40.800 0.014 0.000 0.921 14 D HN 0.450 nan 8.370 nan 0.000 0.510 15 N N -0.484 118.221 118.700 0.008 0.000 2.328 15 N HA 0.171 4.911 4.740 0.001 0.000 0.247 15 N C 0.788 176.299 175.510 0.000 0.000 1.165 15 N CA 0.281 53.333 53.050 0.004 0.000 0.873 15 N CB 1.467 39.958 38.487 0.006 0.000 1.125 15 N HN 0.107 nan 8.380 nan 0.000 0.513 16 G N 0.328 109.126 108.800 -0.003 0.000 2.162 16 G HA2 -0.266 3.695 3.960 0.001 0.000 0.260 16 G HA3 -0.266 3.695 3.960 0.001 0.000 0.260 16 G C 0.109 175.003 174.900 -0.010 0.000 0.976 16 G CA -0.003 45.092 45.100 -0.007 0.000 0.655 16 G HN 0.208 nan 8.290 nan 0.000 0.533 17 V N 0.929 120.838 119.914 -0.007 0.000 2.461 17 V HA 0.350 4.471 4.120 0.001 0.000 0.275 17 V C 0.905 176.990 176.094 -0.015 0.000 1.047 17 V CA -0.341 61.953 62.300 -0.011 0.000 0.955 17 V CB 1.407 33.224 31.823 -0.011 0.000 0.988 17 V HN 0.331 nan 8.190 nan 0.000 0.471 18 K N 3.985 124.368 120.400 -0.028 0.000 2.379 18 K HA 0.461 4.782 4.320 0.001 0.000 0.284 18 K C -0.348 176.210 176.600 -0.070 0.000 1.044 18 K CA 0.024 56.280 56.287 -0.052 0.000 0.974 18 K CB 0.887 33.341 32.500 -0.078 0.000 0.962 18 K HN 0.661 nan 8.250 nan 0.000 0.474 19 V N -0.232 119.652 119.914 -0.049 0.000 3.181 19 V HA 0.355 4.476 4.120 0.001 0.000 0.308 19 V C -0.776 175.317 176.094 -0.002 0.000 1.214 19 V CA -1.408 60.871 62.300 -0.036 0.000 1.053 19 V CB 1.696 33.554 31.823 0.059 0.000 1.069 19 V HN 0.670 nan 8.190 nan 0.000 0.441 20 Q N 0.918 120.741 119.800 0.038 0.000 2.349 20 Q HA 0.306 4.646 4.340 0.001 0.000 0.287 20 Q C -0.081 176.004 176.000 0.141 0.000 1.044 20 Q CA 0.257 56.114 55.803 0.090 0.000 0.918 20 Q CB 0.505 29.327 28.738 0.140 0.000 1.242 20 Q HN 0.574 nan 8.270 nan 0.000 0.405 21 R N 1.919 122.442 120.500 0.039 0.000 2.590 21 R HA 0.315 4.655 4.340 0.001 0.000 0.274 21 R C -0.595 175.685 176.300 -0.033 0.000 1.061 21 R CA 0.229 56.273 56.100 -0.092 0.000 1.081 21 R CB 0.249 30.466 30.300 -0.139 0.000 0.984 21 R HN 0.501 nan 8.270 nan 0.000 0.448 22 F N -0.066 119.694 119.950 -0.317 0.000 2.693 22 F HA 0.576 5.104 4.527 0.001 0.000 0.309 22 F C -1.858 173.649 175.800 -0.488 0.000 1.129 22 F CA -1.586 56.238 58.000 -0.294 0.000 0.948 22 F CB 0.972 39.927 39.000 -0.076 0.000 1.315 22 F HN 0.162 nan 8.300 nan 0.000 0.447 23 F N 1.461 121.550 119.950 0.232 0.000 2.561 23 F HA 0.788 5.315 4.527 0.001 0.000 0.321 23 F C -0.344 175.602 175.800 0.243 0.000 1.065 23 F CA -1.340 56.733 58.000 0.123 0.000 0.934 23 F CB 2.170 41.199 39.000 0.049 0.000 1.215 23 F HN 0.454 nan 8.300 nan 0.000 0.471 24 V N 1.534 121.643 119.914 0.324 0.000 2.732 24 V HA 0.909 5.030 4.120 0.001 0.000 0.310 24 V C -0.487 175.633 176.094 0.043 0.000 1.053 24 V CA -0.804 61.557 62.300 0.102 0.000 0.957 24 V CB 1.619 33.345 31.823 -0.161 0.000 1.018 24 V HN 0.914 nan 8.190 nan 0.000 0.452 25 A N 2.101 124.913 122.820 -0.014 0.000 2.520 25 A HA 0.679 4.999 4.320 0.001 0.000 0.298 25 A C -0.495 177.070 177.584 -0.031 0.000 1.051 25 A CA -0.443 51.587 52.037 -0.012 0.000 0.690 25 A CB 1.549 20.558 19.000 0.015 0.000 1.281 25 A HN 0.778 nan 8.150 nan 0.000 0.402 26 D N 0.435 120.818 120.400 -0.029 0.000 2.360 26 D HA 0.185 4.825 4.640 0.001 0.000 0.210 26 D C 0.803 177.093 176.300 -0.016 0.000 1.047 26 D CA 1.700 55.686 54.000 -0.024 0.000 0.854 26 D CB 0.672 41.459 40.800 -0.023 0.000 0.936 26 D HN 0.753 nan 8.370 nan 0.000 0.514 27 T N -4.332 110.213 114.554 -0.016 0.000 2.841 27 T HA 0.647 4.998 4.350 0.001 0.000 0.296 27 T C 0.938 175.630 174.700 -0.014 0.000 1.166 27 T CA -0.466 61.625 62.100 -0.015 0.000 1.007 27 T CB 1.560 70.416 68.868 -0.019 0.000 1.253 27 T HN -0.219 nan 8.240 nan 0.000 0.511 28 A N 0.859 123.671 122.820 -0.014 0.000 1.969 28 A HA -0.001 4.320 4.320 0.001 0.000 0.218 28 A C 2.109 179.681 177.584 -0.020 0.000 1.169 28 A CA 1.962 53.989 52.037 -0.017 0.000 0.635 28 A CB -1.301 17.689 19.000 -0.017 0.000 0.810 28 A HN 0.863 nan 8.150 nan 0.000 0.445 29 N N -0.170 118.517 118.700 -0.022 0.000 2.216 29 N HA -0.116 4.624 4.740 0.001 0.000 0.183 29 N C 1.619 177.109 175.510 -0.033 0.000 1.017 29 N CA 1.601 54.635 53.050 -0.026 0.000 0.861 29 N CB -0.262 38.209 38.487 -0.026 0.000 0.986 29 N HN 0.583 nan 8.380 nan 0.000 0.428 30 E N -0.504 119.676 120.200 -0.033 0.000 2.160 30 E HA -0.144 4.207 4.350 0.001 0.000 0.195 30 E C 1.723 178.301 176.600 -0.036 0.000 0.991 30 E CA 1.015 57.389 56.400 -0.042 0.000 0.810 30 E CB -0.127 29.552 29.700 -0.034 0.000 0.742 30 E HN 0.512 nan 8.360 nan 0.000 0.466 31 A N 0.833 123.643 122.820 -0.016 0.000 1.898 31 A HA -0.139 4.181 4.320 0.001 0.000 0.216 31 A C 2.095 179.679 177.584 -0.000 0.000 1.181 31 A CA 0.877 52.917 52.037 0.005 0.000 0.620 31 A CB -0.411 18.592 19.000 0.006 0.000 0.819 31 A HN 0.258 nan 8.150 nan 0.000 0.442 32 L N -0.145 121.068 121.223 -0.016 0.000 2.027 32 L HA -0.110 4.230 4.340 0.001 0.000 0.206 32 L C 2.089 178.941 176.870 -0.031 0.000 1.074 32 L CA 2.305 57.134 54.840 -0.018 0.000 0.745 32 L CB -0.640 41.405 42.059 -0.023 0.000 0.898 32 L HN 0.336 nan 8.230 nan 0.000 0.433 33 E N 0.312 120.479 120.200 -0.056 0.000 2.077 33 E HA -0.173 4.178 4.350 0.001 0.000 0.193 33 E C 2.232 178.742 176.600 -0.150 0.000 0.989 33 E CA 1.291 57.634 56.400 -0.095 0.000 0.800 33 E CB -0.611 29.023 29.700 -0.110 0.000 0.746 33 E HN 0.639 nan 8.360 nan 0.000 0.452 34 A N 1.820 124.553 122.820 -0.144 0.000 1.865 34 A HA -0.166 4.155 4.320 0.001 0.000 0.217 34 A C 2.480 180.068 177.584 0.006 0.000 1.191 34 A CA 2.481 54.407 52.037 -0.184 0.000 0.623 34 A CB -0.782 18.239 19.000 0.034 0.000 0.826 34 A HN 0.285 nan 8.150 nan 0.000 0.444 35 A N -0.578 122.276 122.820 0.058 0.000 1.908 35 A HA -0.186 4.134 4.320 0.001 0.000 0.218 35 A C 2.132 179.753 177.584 0.062 0.000 1.181 35 A CA 1.995 54.087 52.037 0.091 0.000 0.627 35 A CB -0.442 18.595 19.000 0.061 0.000 0.818 35 A HN 0.569 nan 8.150 nan 0.000 0.445 36 K N -0.928 119.477 120.400 0.008 0.000 1.973 36 K HA -0.147 4.173 4.320 0.001 0.000 0.212 36 K C 2.385 178.988 176.600 0.006 0.000 1.047 36 K CA 1.533 57.819 56.287 -0.000 0.000 0.937 36 K CB -0.246 32.239 32.500 -0.026 0.000 0.721 36 K HN 0.459 nan 8.250 nan 0.000 0.440 37 R N 1.354 121.819 120.500 -0.058 0.000 2.170 37 R HA -0.145 4.196 4.340 0.001 0.000 0.242 37 R C 2.148 178.531 176.300 0.138 0.000 1.145 37 R CA 1.014 57.075 56.100 -0.064 0.000 0.984 37 R CB -0.242 29.863 30.300 -0.326 0.000 0.869 37 R HN 0.211 nan 8.270 nan 0.000 0.455 38 L N 0.698 122.081 121.223 0.266 0.000 2.017 38 L HA -0.195 4.146 4.340 0.001 0.000 0.208 38 L C 0.496 177.478 176.870 0.186 0.000 1.073 38 L CA 1.475 56.544 54.840 0.382 0.000 0.745 38 L CB -0.454 41.789 42.059 0.306 0.000 0.894 38 L HN 0.437 nan 8.230 nan 0.000 0.432 39 N N -0.384 118.388 118.700 0.120 0.000 2.648 39 N HA -0.157 4.583 4.740 0.001 0.000 0.265 39 N C -0.817 174.735 175.510 0.070 0.000 1.100 39 N CA 0.758 53.854 53.050 0.077 0.000 0.715 39 N CB -0.626 37.901 38.487 0.067 0.000 0.881 39 N HN 0.429 nan 8.380 nan 0.000 0.548 40 A N 1.022 123.884 122.820 0.070 0.000 2.469 40 A HA 0.612 4.932 4.320 0.001 0.000 0.299 40 A C 1.002 178.617 177.584 0.051 0.000 1.098 40 A CA -0.175 51.898 52.037 0.061 0.000 0.737 40 A CB 1.211 20.253 19.000 0.071 0.000 1.312 40 A HN 0.342 nan 8.150 nan 0.000 0.414 41 K N -0.142 120.284 120.400 0.044 0.000 2.057 41 K HA -0.063 4.257 4.320 0.001 0.000 0.207 41 K C 0.474 177.098 176.600 0.040 0.000 1.049 41 K CA 1.913 58.222 56.287 0.038 0.000 0.931 41 K CB 0.072 32.592 32.500 0.033 0.000 0.714 41 K HN 0.728 nan 8.250 nan 0.000 0.440 42 E N -0.273 119.956 120.200 0.048 0.000 2.340 42 E HA 0.387 4.737 4.350 0.001 0.000 0.273 42 E C -1.443 175.196 176.600 0.064 0.000 0.891 42 E CA -0.685 55.745 56.400 0.050 0.000 0.757 42 E CB 1.569 31.294 29.700 0.042 0.000 1.231 42 E HN 0.073 nan 8.360 nan 0.000 0.439 43 I N 2.602 123.213 120.570 0.067 0.000 2.646 43 I HA 0.413 4.583 4.170 0.001 0.000 0.299 43 I C -0.774 175.394 176.117 0.085 0.000 1.036 43 I CA -1.199 60.151 61.300 0.083 0.000 1.074 43 I CB 2.093 40.145 38.000 0.087 0.000 1.258 43 I HN 0.264 nan 8.210 nan 0.000 0.430 44 V N 4.463 124.435 119.914 0.096 0.000 2.495 44 V HA 0.501 4.621 4.120 0.001 0.000 0.298 44 V C -0.615 175.544 176.094 0.108 0.000 1.031 44 V CA -0.810 61.548 62.300 0.097 0.000 0.871 44 V CB 1.795 33.670 31.823 0.087 0.000 0.988 44 V HN 0.480 nan 8.190 nan 0.000 0.432 45 L N 4.893 126.188 121.223 0.121 0.000 2.305 45 L HA 0.673 5.014 4.340 0.001 0.000 0.284 45 L C -0.363 176.592 176.870 0.142 0.000 1.013 45 L CA -0.092 54.820 54.840 0.120 0.000 0.819 45 L CB 1.081 43.202 42.059 0.102 0.000 1.227 45 L HN 0.737 nan 8.230 nan 0.000 0.417 46 K N 5.451 125.923 120.400 0.121 0.000 2.545 46 K HA 0.687 5.007 4.320 0.001 0.000 0.252 46 K C -0.632 176.055 176.600 0.144 0.000 0.948 46 K CA -0.784 55.581 56.287 0.131 0.000 0.827 46 K CB 1.825 34.374 32.500 0.083 0.000 1.128 46 K HN 0.730 nan 8.250 nan 0.000 0.429 47 A N 3.213 126.164 122.820 0.218 0.000 2.565 47 A HA -0.016 4.304 4.320 0.001 0.000 0.237 47 A C 0.004 177.684 177.584 0.159 0.000 1.053 47 A CA 0.208 52.393 52.037 0.247 0.000 0.755 47 A CB 0.092 19.352 19.000 0.433 0.000 0.980 47 A HN 0.574 nan 8.150 nan 0.000 0.506 48 Q N 1.589 121.477 119.800 0.148 0.000 2.421 48 Q HA 0.489 4.830 4.340 0.001 0.000 0.242 48 Q C -0.328 175.743 176.000 0.119 0.000 1.024 48 Q CA 0.174 56.060 55.803 0.139 0.000 0.891 48 Q CB 0.568 29.417 28.738 0.185 0.000 1.222 48 Q HN 0.733 nan 8.270 nan 0.000 0.483 49 I N -2.143 118.476 120.570 0.081 0.000 3.074 49 I HA 0.387 4.557 4.170 0.001 0.000 0.310 49 I C 0.299 176.435 176.117 0.031 0.000 1.153 49 I CA -1.000 60.331 61.300 0.053 0.000 0.993 49 I CB 1.552 39.569 38.000 0.028 0.000 1.237 49 I HN 0.254 nan 8.210 nan 0.000 0.443 50 L N 1.957 123.191 121.223 0.018 0.000 2.131 50 L HA 0.244 4.585 4.340 0.001 0.000 0.206 50 L C 1.659 178.530 176.870 0.000 0.000 1.087 50 L CA 0.839 55.683 54.840 0.006 0.000 0.767 50 L CB -0.398 41.662 42.059 0.001 0.000 0.917 50 L HN 0.825 nan 8.230 nan 0.000 0.441 51 A N 0.645 123.464 122.820 -0.002 0.000 2.511 51 A HA 0.406 4.726 4.320 0.001 0.000 0.242 51 A C 0.729 178.307 177.584 -0.011 0.000 1.069 51 A CA 0.353 52.385 52.037 -0.008 0.000 0.763 51 A CB -0.110 18.881 19.000 -0.015 0.000 1.001 51 A HN 0.260 nan 8.150 nan 0.000 0.498 52 G N -0.236 108.559 108.800 -0.009 0.000 2.616 52 G HA2 0.531 4.491 3.960 0.001 0.000 0.268 52 G HA3 0.531 4.491 3.960 0.001 0.000 0.268 52 G C 1.128 176.018 174.900 -0.016 0.000 1.213 52 G CA 0.070 45.165 45.100 -0.008 0.000 0.926 52 G HN 2.273 nan 8.290 nan 0.000 0.523 53 G N -0.871 107.920 108.800 -0.015 0.000 2.175 53 G HA2 -0.279 3.681 3.960 0.001 0.000 0.244 53 G HA3 -0.279 3.681 3.960 0.001 0.000 0.244 53 G C 1.348 176.226 174.900 -0.037 0.000 0.982 53 G CA 0.809 45.894 45.100 -0.024 0.000 0.641 53 G HN 0.759 nan 8.290 nan 0.000 0.527 54 R N 0.309 120.788 120.500 -0.035 0.000 2.119 54 R HA -0.119 4.222 4.340 0.001 0.000 0.246 54 R C 2.914 179.190 176.300 -0.039 0.000 1.146 54 R CA 1.906 57.979 56.100 -0.045 0.000 0.962 54 R CB -0.625 29.669 30.300 -0.011 0.000 0.863 54 R HN 0.518 nan 8.270 nan 0.000 0.442 55 G N 1.196 109.977 108.800 -0.031 0.000 2.450 55 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 55 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 55 G C 1.051 175.920 174.900 -0.052 0.000 1.130 55 G CA 0.609 45.680 45.100 -0.049 0.000 0.760 55 G HN 0.298 nan 8.290 nan 0.000 0.557 56 K N 0.592 120.967 120.400 -0.042 0.000 2.493 56 K HA 0.257 4.577 4.320 0.001 0.000 0.207 56 K C 1.124 177.699 176.600 -0.041 0.000 1.033 56 K CA -0.183 56.083 56.287 -0.035 0.000 1.161 56 K CB 1.025 33.508 32.500 -0.028 0.000 0.873 56 K HN 0.231 nan 8.250 nan 0.000 0.491 57 G N 0.455 109.218 108.800 -0.061 0.000 2.535 57 G HA2 0.422 4.383 3.960 0.001 0.000 0.303 57 G HA3 0.422 4.383 3.960 0.001 0.000 0.303 57 G C -1.073 173.774 174.900 -0.088 0.000 1.237 57 G CA -0.368 44.669 45.100 -0.105 0.000 0.986 57 G HN 0.035 nan 8.290 nan 0.000 0.494 58 V N -0.764 119.065 119.914 -0.142 0.000 2.925 58 V HA 0.752 4.872 4.120 0.001 0.000 0.311 58 V C -1.459 174.547 176.094 -0.147 0.000 1.104 58 V CA -1.021 61.249 62.300 -0.050 0.000 0.954 58 V CB 1.761 33.583 31.823 -0.002 0.000 1.022 58 V HN 0.531 nan 8.190 nan 0.000 0.427 59 F N 2.851 122.806 119.950 0.008 0.000 2.470 59 F HA 0.425 4.953 4.527 0.001 0.000 0.329 59 F C 1.519 177.306 175.800 -0.022 0.000 1.072 59 F CA 0.158 58.161 58.000 0.005 0.000 0.989 59 F CB 2.305 41.281 39.000 -0.041 0.000 1.193 59 F HN 0.602 nan 8.300 nan 0.000 0.481 60 S N -1.476 114.369 115.700 0.241 0.000 2.603 60 S HA -0.095 4.376 4.470 0.001 0.000 0.229 60 S C 1.414 176.047 174.600 0.055 0.000 0.972 60 S CA 0.606 58.909 58.200 0.171 0.000 0.935 60 S CB -0.757 62.584 63.200 0.236 0.000 0.769 60 S HN 0.643 nan 8.310 nan 0.000 0.536 61 S N 0.226 115.760 115.700 -0.275 0.000 2.470 61 S HA 0.508 4.979 4.470 0.001 0.000 0.222 61 S C 1.636 176.082 174.600 -0.258 0.000 1.024 61 S CA 0.469 58.283 58.200 -0.643 0.000 0.931 61 S CB -0.173 62.116 63.200 -1.519 0.000 0.791 61 S HN 1.103 nan 8.310 nan 0.000 0.513 62 G N 0.452 109.179 108.800 -0.120 0.000 2.421 62 G HA2 -0.139 3.821 3.960 0.001 0.000 0.188 62 G HA3 -0.139 3.821 3.960 0.001 0.000 0.188 62 G C -0.189 174.705 174.900 -0.010 0.000 1.001 62 G CA -0.207 44.863 45.100 -0.049 0.000 0.693 62 G HN 0.558 nan 8.290 nan 0.000 0.479 63 L N 2.655 123.864 121.223 -0.025 0.000 2.477 63 L HA 0.536 4.877 4.340 0.001 0.000 0.272 63 L C 0.249 177.263 176.870 0.240 0.000 1.157 63 L CA -0.281 54.583 54.840 0.040 0.000 0.889 63 L CB 0.359 42.334 42.059 -0.141 0.000 1.158 63 L HN 0.009 nan 8.230 nan 0.000 0.473 64 K N 4.831 125.347 120.400 0.193 0.000 2.258 64 K HA 0.616 4.937 4.320 0.001 0.000 0.284 64 K C 0.037 176.809 176.600 0.287 0.000 1.051 64 K CA 0.293 56.696 56.287 0.193 0.000 0.923 64 K CB 0.824 33.391 32.500 0.112 0.000 1.046 64 K HN 0.946 nan 8.250 nan 0.000 0.474 65 G N 1.417 110.355 108.800 0.230 0.000 3.039 65 G HA2 -0.137 3.824 3.960 0.001 0.000 0.686 65 G HA3 -0.137 3.824 3.960 0.001 0.000 0.686 65 G C 0.518 175.653 174.900 0.390 0.000 1.066 65 G CA -0.445 44.743 45.100 0.145 0.000 0.774 65 G HN 0.637 nan 8.290 nan 0.000 0.591 66 G N -0.613 108.301 108.800 0.190 0.000 2.838 66 G HA2 0.471 4.432 3.960 0.001 0.000 0.210 66 G HA3 0.471 4.432 3.960 0.001 0.000 0.210 66 G C 0.464 175.528 174.900 0.273 0.000 1.153 66 G CA 0.990 46.295 45.100 0.343 0.000 0.778 66 G HN 1.428 nan 8.290 nan 0.000 0.539 67 V N 1.709 121.647 119.914 0.040 0.000 2.444 67 V HA 0.484 4.605 4.120 0.001 0.000 0.294 67 V C -0.978 174.995 176.094 -0.203 0.000 1.022 67 V CA -0.958 61.347 62.300 0.009 0.000 0.850 67 V CB 1.440 33.253 31.823 -0.017 0.000 0.992 67 V HN 0.262 nan 8.190 nan 0.000 0.426 68 H N 4.563 123.668 119.070 0.058 0.000 2.851 68 H HA 0.637 5.193 4.556 0.001 0.000 0.372 68 H C -1.266 174.083 175.328 0.035 0.000 1.158 68 H CA -0.623 55.450 56.048 0.041 0.000 1.159 68 H CB 2.766 32.548 29.762 0.033 0.000 1.757 68 H HN 0.421 nan 8.280 nan 0.000 0.546 69 L N 1.394 122.702 121.223 0.142 0.000 2.329 69 L HA 0.580 4.920 4.340 0.001 0.000 0.279 69 L C 0.375 177.295 176.870 0.083 0.000 1.014 69 L CA -0.388 54.506 54.840 0.090 0.000 0.814 69 L CB 2.218 44.307 42.059 0.051 0.000 1.257 69 L HN 0.599 nan 8.230 nan 0.000 0.424 70 T N 0.041 114.635 114.554 0.066 0.000 2.775 70 T HA 0.333 4.683 4.350 0.001 0.000 0.320 70 T C -0.281 174.446 174.700 0.044 0.000 1.597 70 T CA -0.577 61.553 62.100 0.049 0.000 1.022 70 T CB 1.591 70.483 68.868 0.041 0.000 1.485 70 T HN 0.683 nan 8.240 nan 0.000 0.494 71 K N 0.329 120.749 120.400 0.034 0.000 2.367 71 K HA 0.216 4.536 4.320 0.001 0.000 0.195 71 K C -0.190 176.428 176.600 0.029 0.000 1.060 71 K CA -0.322 55.985 56.287 0.033 0.000 1.022 71 K CB 0.406 32.923 32.500 0.027 0.000 0.894 71 K HN 0.402 nan 8.250 nan 0.000 0.540 72 D N 2.041 122.455 120.400 0.023 0.000 2.393 72 D HA 0.105 4.745 4.640 0.001 0.000 0.232 72 D C -1.997 174.312 176.300 0.015 0.000 1.192 72 D CA -2.438 51.571 54.000 0.016 0.000 0.882 72 D CB 1.481 42.286 40.800 0.009 0.000 1.038 72 D HN -0.170 nan 8.370 nan 0.000 0.499 73 P HA -0.181 nan 4.420 nan 0.000 0.217 73 P C 1.079 178.381 177.300 0.004 0.000 1.148 73 P CA 0.957 64.067 63.100 0.016 0.000 0.834 73 P CB 0.430 32.139 31.700 0.014 0.000 0.783 74 E N -0.679 119.520 120.200 -0.002 0.000 2.085 74 E HA -0.118 4.233 4.350 0.001 0.000 0.194 74 E C 2.081 178.670 176.600 -0.018 0.000 0.994 74 E CA 0.997 57.391 56.400 -0.010 0.000 0.801 74 E CB -1.090 28.605 29.700 -0.010 0.000 0.743 74 E HN 0.127 nan 8.360 nan 0.000 0.453 75 V N 0.820 120.724 119.914 -0.015 0.000 2.515 75 V HA -0.176 3.945 4.120 0.001 0.000 0.250 75 V C 2.489 178.560 176.094 -0.039 0.000 1.058 75 V CA 0.992 63.275 62.300 -0.028 0.000 1.064 75 V CB -0.323 31.489 31.823 -0.019 0.000 0.675 75 V HN 0.060 nan 8.190 nan 0.000 0.461 76 V N 0.912 120.816 119.914 -0.018 0.000 2.343 76 V HA -0.163 3.957 4.120 0.001 0.000 0.247 76 V C 2.600 178.677 176.094 -0.028 0.000 1.051 76 V CA 2.169 64.461 62.300 -0.013 0.000 1.036 76 V CB -1.251 30.584 31.823 0.019 0.000 0.654 76 V HN 0.605 nan 8.190 nan 0.000 0.451 77 G N -1.106 107.679 108.800 -0.025 0.000 2.402 77 G HA2 -0.254 3.706 3.960 0.001 0.000 0.216 77 G HA3 -0.254 3.706 3.960 0.001 0.000 0.216 77 G C 1.498 176.370 174.900 -0.046 0.000 1.162 77 G CA 0.760 45.842 45.100 -0.029 0.000 0.777 77 G HN 0.529 nan 8.290 nan 0.000 0.539 78 Q N -0.212 119.556 119.800 -0.054 0.000 2.050 78 Q HA 0.089 4.429 4.340 0.001 0.000 0.202 78 Q C 2.636 178.569 176.000 -0.112 0.000 0.980 78 Q CA 0.926 56.687 55.803 -0.070 0.000 0.840 78 Q CB -0.281 28.418 28.738 -0.066 0.000 0.898 78 Q HN 0.409 nan 8.270 nan 0.000 0.424 79 L N 0.058 121.197 121.223 -0.140 0.000 2.083 79 L HA -0.185 4.155 4.340 0.001 0.000 0.209 79 L C 2.434 179.171 176.870 -0.220 0.000 1.083 79 L CA 0.906 55.609 54.840 -0.229 0.000 0.752 79 L CB -0.574 41.318 42.059 -0.278 0.000 0.899 79 L HN 0.253 nan 8.230 nan 0.000 0.433 80 A N -0.174 122.567 122.820 -0.132 0.000 1.972 80 A HA -0.240 4.080 4.320 0.001 0.000 0.219 80 A C 2.393 179.930 177.584 -0.080 0.000 1.169 80 A CA 1.713 53.693 52.037 -0.096 0.000 0.635 80 A CB -0.402 18.573 19.000 -0.042 0.000 0.810 80 A HN 0.320 nan 8.150 nan 0.000 0.446 81 K N -0.346 120.015 120.400 -0.065 0.000 2.211 81 K HA -0.119 4.201 4.320 0.001 0.000 0.203 81 K C 1.753 178.370 176.600 0.028 0.000 1.050 81 K CA 1.331 57.613 56.287 -0.007 0.000 0.945 81 K CB -0.122 32.372 32.500 -0.009 0.000 0.732 81 K HN 0.640 nan 8.250 nan 0.000 0.451 82 Q N -0.597 119.119 119.800 -0.140 0.000 2.444 82 Q HA 0.032 4.373 4.340 0.001 0.000 0.206 82 Q C 1.509 177.241 176.000 -0.447 0.000 0.948 82 Q CA 0.533 56.147 55.803 -0.316 0.000 0.946 82 Q CB 0.300 28.803 28.738 -0.391 0.000 1.027 82 Q HN 0.383 nan 8.270 nan 0.000 0.513 83 M N -0.404 119.003 119.600 -0.322 0.000 2.858 83 M HA 0.135 4.615 4.480 0.001 0.000 0.255 83 M C 0.357 176.747 176.300 0.150 0.000 1.336 83 M CA 0.061 55.113 55.300 -0.414 0.000 1.220 83 M CB 0.545 32.848 32.600 -0.496 0.000 1.252 83 M HN -0.021 nan 8.290 nan 0.000 0.538 84 I N 2.355 122.985 120.570 0.100 0.000 2.741 84 I HA 0.023 4.194 4.170 0.001 0.000 0.288 84 I C 1.398 177.512 176.117 -0.005 0.000 1.192 84 I CA 1.045 62.388 61.300 0.071 0.000 1.426 84 I CB -0.908 37.105 38.000 0.020 0.000 1.367 84 I HN 0.769 nan 8.210 nan 0.000 0.563 85 G N 4.995 113.780 108.800 -0.026 0.000 2.179 85 G HA2 -0.298 3.662 3.960 0.001 0.000 0.260 85 G HA3 -0.298 3.662 3.960 0.001 0.000 0.260 85 G C 0.018 174.765 174.900 -0.254 0.000 0.977 85 G CA -0.105 44.902 45.100 -0.154 0.000 0.641 85 G HN 0.553 nan 8.290 nan 0.000 0.533 86 Y N 0.038 120.403 120.300 0.108 0.000 2.545 86 Y HA 0.664 5.214 4.550 0.001 0.000 0.324 86 Y C 0.692 176.704 175.900 0.188 0.000 1.220 86 Y CA -1.087 57.106 58.100 0.155 0.000 1.290 86 Y CB 0.950 39.536 38.460 0.211 0.000 1.355 86 Y HN 0.094 nan 8.280 nan 0.000 0.516 87 N N 0.662 119.573 118.700 0.352 0.000 2.405 87 N HA 0.474 5.215 4.740 0.001 0.000 0.299 87 N C -1.890 173.679 175.510 0.099 0.000 1.075 87 N CA -0.585 52.574 53.050 0.182 0.000 0.884 87 N CB 1.359 39.916 38.487 0.116 0.000 1.194 87 N HN 0.382 nan 8.380 nan 0.000 0.491 88 L N 1.781 122.960 121.223 -0.073 0.000 2.349 88 L HA 0.831 5.171 4.340 0.001 0.000 0.278 88 L C -0.914 175.832 176.870 -0.206 0.000 0.996 88 L CA -0.661 53.957 54.840 -0.370 0.000 0.825 88 L CB 1.008 42.694 42.059 -0.622 0.000 1.243 88 L HN 0.609 nan 8.230 nan 0.000 0.412 89 A N 3.213 125.926 122.820 -0.179 0.000 2.312 89 A HA 0.874 5.195 4.320 0.001 0.000 0.326 89 A C -0.047 177.468 177.584 -0.115 0.000 1.172 89 A CA 0.233 52.210 52.037 -0.101 0.000 0.821 89 A CB 0.949 19.915 19.000 -0.057 0.000 1.166 89 A HN 0.859 nan 8.150 nan 0.000 0.493 90 T N -1.242 113.264 114.554 -0.079 0.000 2.716 90 T HA 0.445 4.795 4.350 0.001 0.000 0.286 90 T C 0.377 175.052 174.700 -0.041 0.000 1.052 90 T CA -0.726 61.334 62.100 -0.068 0.000 1.024 90 T CB 0.937 69.764 68.868 -0.069 0.000 1.349 90 T HN 0.310 nan 8.240 nan 0.000 0.525 91 K N 0.154 120.535 120.400 -0.032 0.000 2.442 91 K HA 0.023 4.343 4.320 0.001 0.000 0.198 91 K C 1.502 178.090 176.600 -0.020 0.000 1.042 91 K CA 1.085 57.359 56.287 -0.022 0.000 0.958 91 K CB -0.144 32.345 32.500 -0.018 0.000 0.766 91 K HN 0.637 nan 8.250 nan 0.000 0.474 92 Q N 0.137 119.924 119.800 -0.022 0.000 2.194 92 Q HA 0.027 4.368 4.340 0.001 0.000 0.214 92 Q C 0.280 176.270 176.000 -0.016 0.000 0.838 92 Q CA -0.093 55.699 55.803 -0.017 0.000 0.972 92 Q CB 1.035 29.764 28.738 -0.015 0.000 1.131 92 Q HN 0.276 nan 8.270 nan 0.000 0.498 93 T N -2.454 112.088 114.554 -0.021 0.000 2.922 93 T HA 0.617 4.968 4.350 0.001 0.000 0.281 93 T C -2.456 172.238 174.700 -0.011 0.000 1.005 93 T CA -1.867 60.223 62.100 -0.017 0.000 0.982 93 T CB 1.343 70.194 68.868 -0.028 0.000 1.158 93 T HN -0.248 nan 8.240 nan 0.000 0.566 94 P HA 0.458 nan 4.420 nan 0.000 0.293 94 P C 0.793 178.093 177.300 0.000 0.000 1.304 94 P CA -0.836 62.266 63.100 0.002 0.000 0.767 94 P CB 0.617 32.322 31.700 0.010 0.000 1.247 95 K N 0.557 120.960 120.400 0.006 0.000 2.015 95 K HA -0.206 4.114 4.320 0.001 0.000 0.216 95 K C 1.661 178.266 176.600 0.008 0.000 1.052 95 K CA 1.844 58.135 56.287 0.007 0.000 0.937 95 K CB -0.252 32.255 32.500 0.012 0.000 0.719 95 K HN 0.574 nan 8.250 nan 0.000 0.446 96 E N 0.442 120.650 120.200 0.013 0.000 2.418 96 E HA -0.002 4.349 4.350 0.001 0.000 0.197 96 E C 1.028 177.639 176.600 0.018 0.000 1.026 96 E CA 0.863 57.275 56.400 0.020 0.000 0.862 96 E CB -0.201 29.513 29.700 0.024 0.000 0.799 96 E HN 0.375 nan 8.360 nan 0.000 0.518 97 G N 0.014 108.817 108.800 0.004 0.000 2.698 97 G HA2 -0.201 3.759 3.960 0.001 0.000 0.225 97 G HA3 -0.201 3.759 3.960 0.001 0.000 0.225 97 G C -0.734 174.167 174.900 0.002 0.000 1.345 97 G CA -0.282 44.812 45.100 -0.009 0.000 0.871 97 G HN 0.232 nan 8.290 nan 0.000 0.540 98 V N 0.347 120.259 119.914 -0.004 0.000 2.588 98 V HA 0.599 4.719 4.120 0.001 0.000 0.304 98 V C 0.406 176.524 176.094 0.040 0.000 1.042 98 V CA -0.725 61.584 62.300 0.015 0.000 0.877 98 V CB 1.779 33.606 31.823 0.007 0.000 0.996 98 V HN 1.028 nan 8.190 nan 0.000 0.425 99 K N 3.367 123.798 120.400 0.051 0.000 2.472 99 K HA 0.211 4.532 4.320 0.001 0.000 0.280 99 K C -0.777 175.876 176.600 0.088 0.000 1.028 99 K CA 0.375 56.703 56.287 0.069 0.000 1.045 99 K CB 0.509 33.036 32.500 0.044 0.000 0.902 99 K HN 0.442 nan 8.250 nan 0.000 0.478 100 V N 6.318 126.313 119.914 0.135 0.000 2.350 100 V HA 0.214 4.335 4.120 0.001 0.000 0.276 100 V C 0.468 176.628 176.094 0.109 0.000 1.028 100 V CA -0.590 61.804 62.300 0.157 0.000 0.860 100 V CB 1.255 33.252 31.823 0.290 0.000 0.990 100 V HN 0.873 nan 8.190 nan 0.000 0.453 101 N N 3.460 122.208 118.700 0.080 0.000 2.294 101 N HA 0.181 4.922 4.740 0.001 0.000 0.186 101 N C 0.113 175.643 175.510 0.033 0.000 1.107 101 N CA 0.093 53.171 53.050 0.046 0.000 0.884 101 N CB 1.237 39.747 38.487 0.038 0.000 1.030 101 N HN 0.563 nan 8.380 nan 0.000 0.482 102 K N 0.605 121.032 120.400 0.045 0.000 2.508 102 K HA 0.533 4.854 4.320 0.001 0.000 0.260 102 K C -0.970 175.650 176.600 0.033 0.000 0.949 102 K CA -0.788 55.499 56.287 -0.000 0.000 0.834 102 K CB 3.293 35.740 32.500 -0.090 0.000 1.365 102 K HN -0.184 nan 8.250 nan 0.000 0.437 103 V N -1.715 118.206 119.914 0.010 0.000 3.040 103 V HA 0.646 4.767 4.120 0.001 0.000 0.312 103 V C -0.776 175.336 176.094 0.030 0.000 1.115 103 V CA -1.112 61.216 62.300 0.046 0.000 0.998 103 V CB 1.927 33.785 31.823 0.059 0.000 1.042 103 V HN 0.893 nan 8.190 nan 0.000 0.433 104 M N 3.022 122.657 119.600 0.058 0.000 2.336 104 M HA 0.773 5.254 4.480 0.001 0.000 0.342 104 M C -1.707 174.664 176.300 0.119 0.000 1.128 104 M CA -0.579 54.767 55.300 0.075 0.000 1.016 104 M CB 1.822 34.418 32.600 -0.007 0.000 1.665 104 M HN 0.660 nan 8.290 nan 0.000 0.445 105 V N 4.557 124.586 119.914 0.191 0.000 2.376 105 V HA 0.855 4.976 4.120 0.001 0.000 0.287 105 V C -0.435 175.802 176.094 0.239 0.000 1.015 105 V CA -0.508 61.913 62.300 0.202 0.000 0.834 105 V CB 0.773 32.733 31.823 0.227 0.000 1.001 105 V HN 0.968 nan 8.190 nan 0.000 0.428 106 A N 3.981 126.911 122.820 0.183 0.000 2.527 106 A HA 0.875 5.195 4.320 0.001 0.000 0.293 106 A C -0.525 177.138 177.584 0.132 0.000 1.117 106 A CA -0.881 51.262 52.037 0.176 0.000 0.723 106 A CB 1.358 20.469 19.000 0.186 0.000 1.313 106 A HN 0.875 nan 8.150 nan 0.000 0.411 107 E N 1.083 121.348 120.200 0.108 0.000 2.290 107 E HA 0.505 4.855 4.350 0.001 0.000 0.277 107 E C 0.070 176.736 176.600 0.109 0.000 1.035 107 E CA -0.173 56.284 56.400 0.095 0.000 0.873 107 E CB 0.970 30.713 29.700 0.072 0.000 1.029 107 E HN 0.770 nan 8.360 nan 0.000 0.419 108 A N 5.016 127.895 122.820 0.098 0.000 2.362 108 A HA 0.398 4.718 4.320 0.001 0.000 0.276 108 A C -0.388 177.257 177.584 0.101 0.000 1.153 108 A CA -0.572 51.522 52.037 0.096 0.000 0.813 108 A CB 0.224 19.264 19.000 0.067 0.000 1.081 108 A HN 0.676 nan 8.150 nan 0.000 0.507 109 L N 2.174 123.483 121.223 0.143 0.000 2.334 109 L HA 0.363 4.703 4.340 0.001 0.000 0.273 109 L C -0.450 176.473 176.870 0.087 0.000 1.013 109 L CA -1.086 53.852 54.840 0.163 0.000 0.816 109 L CB 1.717 43.968 42.059 0.319 0.000 1.278 109 L HN 0.623 nan 8.230 nan 0.000 0.431 110 D N 2.155 122.591 120.400 0.059 0.000 2.357 110 D HA 0.415 5.056 4.640 0.001 0.000 0.242 110 D C -0.300 175.977 176.300 -0.039 0.000 1.153 110 D CA 0.299 54.294 54.000 -0.008 0.000 0.918 110 D CB 1.585 42.389 40.800 0.006 0.000 1.181 110 D HN 0.203 nan 8.370 nan 0.000 0.435 111 I N 1.030 121.521 120.570 -0.132 0.000 2.447 111 I HA 0.076 4.246 4.170 0.001 0.000 0.287 111 I C 0.680 176.745 176.117 -0.086 0.000 1.023 111 I CA -0.347 60.847 61.300 -0.177 0.000 1.083 111 I CB 1.832 39.555 38.000 -0.461 0.000 1.245 111 I HN 0.170 nan 8.210 nan 0.000 0.434 112 S N 4.400 120.085 115.700 -0.026 0.000 2.475 112 S HA 0.180 4.650 4.470 0.001 0.000 0.224 112 S C 0.691 175.265 174.600 -0.044 0.000 1.042 112 S CA 0.217 58.401 58.200 -0.027 0.000 0.935 112 S CB 0.283 63.480 63.200 -0.006 0.000 0.801 112 S HN 0.595 nan 8.310 nan 0.000 0.509 113 R N 1.527 122.008 120.500 -0.032 0.000 2.575 113 R HA 0.340 4.681 4.340 0.001 0.000 0.293 113 R C -1.850 174.436 176.300 -0.023 0.000 0.983 113 R CA -0.234 55.821 56.100 -0.075 0.000 0.887 113 R CB 1.331 31.519 30.300 -0.187 0.000 1.184 113 R HN 0.124 nan 8.270 nan 0.000 0.445 114 E N 2.657 122.841 120.200 -0.027 0.000 2.145 114 E HA 0.249 4.599 4.350 0.001 0.000 0.270 114 E C -0.825 175.817 176.600 0.071 0.000 0.906 114 E CA -0.542 55.882 56.400 0.040 0.000 0.761 114 E CB 2.229 31.937 29.700 0.013 0.000 1.116 114 E HN 0.696 nan 8.360 nan 0.000 0.408 115 T N -0.105 114.553 114.554 0.174 0.000 2.883 115 T HA 0.410 4.761 4.350 0.001 0.000 0.296 115 T C -1.236 173.677 174.700 0.354 0.000 1.117 115 T CA -0.764 61.479 62.100 0.238 0.000 1.006 115 T CB 1.153 70.176 68.868 0.258 0.000 1.191 115 T HN 0.374 nan 8.240 nan 0.000 0.508 116 Y N 1.600 122.023 120.300 0.204 0.000 2.360 116 Y HA 0.765 5.315 4.550 0.001 0.000 0.337 116 Y C -1.409 174.572 175.900 0.134 0.000 1.039 116 Y CA -1.614 56.581 58.100 0.159 0.000 1.109 116 Y CB 1.560 40.080 38.460 0.101 0.000 1.201 116 Y HN 0.839 nan 8.280 nan 0.000 0.458 117 L N 5.426 126.368 121.223 -0.467 0.000 2.614 117 L HA 0.850 5.190 4.340 0.001 0.000 0.264 117 L C -1.831 174.702 176.870 -0.561 0.000 0.940 117 L CA -0.257 54.363 54.840 -0.366 0.000 0.903 117 L CB 1.419 43.217 42.059 -0.436 0.000 1.306 117 L HN 0.787 nan 8.230 nan 0.000 0.410 118 A N 5.106 127.728 122.820 -0.331 0.000 2.515 118 A HA 0.955 5.275 4.320 0.001 0.000 0.296 118 A C -1.427 176.043 177.584 -0.191 0.000 1.094 118 A CA -0.540 51.346 52.037 -0.251 0.000 0.718 118 A CB 1.565 20.509 19.000 -0.094 0.000 1.307 118 A HN 0.614 nan 8.150 nan 0.000 0.408 119 I N 1.321 121.738 120.570 -0.256 0.000 2.533 119 I HA 0.602 4.772 4.170 0.001 0.000 0.290 119 I C -0.662 175.184 176.117 -0.452 0.000 1.056 119 I CA -0.510 60.519 61.300 -0.452 0.000 1.057 119 I CB 1.821 39.398 38.000 -0.705 0.000 1.240 119 I HN 0.808 nan 8.210 nan 0.000 0.423 120 L N 2.663 123.697 121.223 -0.315 0.000 2.502 120 L HA 0.701 5.041 4.340 0.001 0.000 0.253 120 L C -1.509 175.424 176.870 0.105 0.000 1.070 120 L CA -1.069 53.784 54.840 0.022 0.000 0.871 120 L CB 2.111 44.207 42.059 0.062 0.000 1.487 120 L HN 0.303 nan 8.230 nan 0.000 0.408 121 M N 1.851 121.604 119.600 0.255 0.000 2.080 121 M HA 0.337 4.818 4.480 0.001 0.000 0.350 121 M C -1.029 175.331 176.300 0.101 0.000 1.173 121 M CA 0.053 55.470 55.300 0.195 0.000 1.052 121 M CB 0.225 32.939 32.600 0.191 0.000 1.577 121 M HN 0.570 nan 8.290 nan 0.000 0.455 122 D N 2.018 122.457 120.400 0.065 0.000 2.277 122 D HA 0.261 4.902 4.640 0.001 0.000 0.249 122 D C 1.120 177.443 176.300 0.038 0.000 1.134 122 D CA -0.064 53.961 54.000 0.042 0.000 0.863 122 D CB 1.221 42.035 40.800 0.025 0.000 1.143 122 D HN 0.449 nan 8.370 nan 0.000 0.458 123 R N 1.526 122.044 120.500 0.031 0.000 2.152 123 R HA -0.119 4.222 4.340 0.001 0.000 0.232 123 R C 1.885 178.196 176.300 0.018 0.000 1.117 123 R CA 0.893 57.008 56.100 0.024 0.000 0.981 123 R CB -0.070 30.240 30.300 0.018 0.000 0.870 123 R HN 0.317 nan 8.270 nan 0.000 0.451 124 S N -0.109 115.600 115.700 0.014 0.000 2.387 124 S HA -0.103 4.367 4.470 0.001 0.000 0.226 124 S C 1.918 176.525 174.600 0.011 0.000 1.026 124 S CA 1.056 59.262 58.200 0.009 0.000 0.972 124 S CB -0.003 63.199 63.200 0.004 0.000 0.814 124 S HN 0.520 nan 8.310 nan 0.000 0.477 125 C N 1.138 120.447 119.300 0.015 0.000 2.504 125 C HA 0.396 4.857 4.460 0.001 0.000 0.279 125 C C 0.633 175.637 174.990 0.023 0.000 1.358 125 C CA -0.648 58.380 59.018 0.016 0.000 1.747 125 C CB -1.976 25.773 27.740 0.015 0.000 2.037 125 C HN 0.733 nan 8.230 nan 0.000 0.503 126 N N 0.886 119.605 118.700 0.031 0.000 2.422 126 N HA 0.137 4.878 4.740 0.001 0.000 0.289 126 N C -0.199 175.339 175.510 0.045 0.000 1.385 126 N CA 0.417 53.489 53.050 0.037 0.000 0.639 126 N CB -1.196 37.308 38.487 0.027 0.000 0.914 126 N HN 1.047 nan 8.380 nan 0.000 0.516 127 G N 0.546 109.385 108.800 0.066 0.000 2.375 127 G HA2 0.071 4.031 3.960 0.001 0.000 0.663 127 G HA3 0.071 4.031 3.960 0.001 0.000 0.663 127 G C -3.270 171.690 174.900 0.100 0.000 1.391 127 G CA -1.191 43.959 45.100 0.083 0.000 0.949 127 G HN 0.181 nan 8.290 nan 0.000 0.646 128 P HA 0.417 nan 4.420 nan 0.000 0.266 128 P C -0.202 177.111 177.300 0.023 0.000 1.195 128 P CA -0.170 63.015 63.100 0.142 0.000 0.768 128 P CB 1.139 33.028 31.700 0.314 0.000 0.838 129 V N 4.039 123.930 119.914 -0.039 0.000 2.709 129 V HA 0.302 4.422 4.120 0.001 0.000 0.308 129 V C -0.272 175.762 176.094 -0.100 0.000 1.062 129 V CA -0.717 61.551 62.300 -0.053 0.000 0.901 129 V CB 2.017 33.829 31.823 -0.018 0.000 1.003 129 V HN 0.279 nan 8.190 nan 0.000 0.425 130 L N 4.869 126.042 121.223 -0.084 0.000 2.264 130 L HA 0.606 4.946 4.340 0.001 0.000 0.289 130 L C -0.337 176.530 176.870 -0.006 0.000 1.044 130 L CA 0.165 54.955 54.840 -0.083 0.000 0.807 130 L CB 1.613 43.613 42.059 -0.098 0.000 1.192 130 L HN 0.503 nan 8.230 nan 0.000 0.425 131 V N 3.928 123.860 119.914 0.030 0.000 2.407 131 V HA 0.871 4.991 4.120 0.001 0.000 0.291 131 V C 0.379 176.612 176.094 0.232 0.000 1.018 131 V CA -0.452 61.927 62.300 0.131 0.000 0.842 131 V CB 1.234 33.155 31.823 0.164 0.000 0.996 131 V HN 0.822 nan 8.190 nan 0.000 0.426 132 G N 2.302 111.258 108.800 0.259 0.000 2.658 132 G HA2 0.748 4.708 3.960 0.001 0.000 0.292 132 G HA3 0.748 4.708 3.960 0.001 0.000 0.292 132 G C -1.207 173.909 174.900 0.359 0.000 1.320 132 G CA -0.707 44.584 45.100 0.318 0.000 0.933 132 G HN 0.746 nan 8.290 nan 0.000 0.476 133 S N -0.281 115.624 115.700 0.342 0.000 2.563 133 S HA 0.570 5.041 4.470 0.001 0.000 0.279 133 S C -2.241 172.479 174.600 0.200 0.000 1.155 133 S CA -0.863 57.509 58.200 0.287 0.000 0.928 133 S CB 2.443 65.760 63.200 0.196 0.000 1.107 133 S HN 0.275 nan 8.310 nan 0.000 0.462 134 P HA -0.081 nan 4.420 nan 0.000 0.226 134 P C 0.146 177.474 177.300 0.046 0.000 1.153 134 P CA 0.625 63.738 63.100 0.023 0.000 0.777 134 P CB 0.015 31.694 31.700 -0.034 0.000 0.794 135 Q N 1.099 120.948 119.800 0.082 0.000 2.490 135 Q HA 0.427 4.768 4.340 0.001 0.000 0.226 135 Q C 0.066 176.125 176.000 0.099 0.000 1.132 135 Q CA -0.554 55.287 55.803 0.063 0.000 0.928 135 Q CB 0.010 28.774 28.738 0.044 0.000 1.299 135 Q HN -0.006 nan 8.270 nan 0.000 0.528 136 G N 0.665 109.530 108.800 0.108 0.000 2.531 136 G HA2 0.537 4.497 3.960 0.001 0.000 0.313 136 G HA3 0.537 4.497 3.960 0.001 0.000 0.313 136 G C 0.527 175.489 174.900 0.104 0.000 1.238 136 G CA -0.237 44.958 45.100 0.159 0.000 0.994 136 G HN 0.932 nan 8.290 nan 0.000 0.493 137 G N -2.546 106.325 108.800 0.118 0.000 2.159 137 G HA2 -0.075 3.886 3.960 0.001 0.000 0.256 137 G HA3 -0.075 3.886 3.960 0.001 0.000 0.256 137 G C -0.024 174.914 174.900 0.064 0.000 0.977 137 G CA 0.490 45.632 45.100 0.070 0.000 0.652 137 G HN 1.419 nan 8.290 nan 0.000 0.531 138 V N 0.668 120.634 119.914 0.088 0.000 2.841 138 V HA 0.454 4.575 4.120 0.001 0.000 0.310 138 V C -0.043 176.084 176.094 0.054 0.000 1.090 138 V CA -0.865 61.467 62.300 0.053 0.000 0.930 138 V CB 1.987 33.823 31.823 0.022 0.000 1.014 138 V HN 0.372 nan 8.190 nan 0.000 0.425 139 D N 3.530 123.949 120.400 0.031 0.000 2.793 139 D HA -0.105 4.536 4.640 0.001 0.000 0.230 139 D C 1.263 177.534 176.300 -0.048 0.000 1.139 139 D CA 0.465 54.474 54.000 0.015 0.000 0.838 139 D CB 0.720 41.521 40.800 0.002 0.000 1.149 139 D HN 0.597 nan 8.370 nan 0.000 0.526 140 I N 3.939 124.447 120.570 -0.104 0.000 2.163 140 I HA -0.303 3.867 4.170 0.001 0.000 0.243 140 I C 1.657 177.657 176.117 -0.194 0.000 1.085 140 I CA 1.443 62.553 61.300 -0.316 0.000 1.347 140 I CB -0.030 37.609 38.000 -0.602 0.000 1.044 140 I HN 0.537 nan 8.210 nan 0.000 0.408 141 E N 0.356 120.489 120.200 -0.112 0.000 2.130 141 E HA -0.319 4.031 4.350 0.001 0.000 0.196 141 E C 2.001 178.559 176.600 -0.070 0.000 0.998 141 E CA 1.633 57.986 56.400 -0.078 0.000 0.806 141 E CB -0.192 29.480 29.700 -0.047 0.000 0.738 141 E HN 0.604 nan 8.360 nan 0.000 0.459 142 E N 0.439 120.601 120.200 -0.064 0.000 2.017 142 E HA -0.177 4.174 4.350 0.001 0.000 0.193 142 E C 2.172 178.737 176.600 -0.058 0.000 0.997 142 E CA 1.219 57.590 56.400 -0.050 0.000 0.804 142 E CB 0.116 29.794 29.700 -0.037 0.000 0.757 142 E HN 0.035 nan 8.360 nan 0.000 0.448 143 V N 1.189 121.057 119.914 -0.075 0.000 2.453 143 V HA -0.308 3.812 4.120 0.001 0.000 0.252 143 V C 2.257 178.307 176.094 -0.075 0.000 1.068 143 V CA 1.778 64.035 62.300 -0.071 0.000 1.070 143 V CB -0.743 31.026 31.823 -0.090 0.000 0.664 143 V HN 0.407 nan 8.190 nan 0.000 0.461 144 A N -0.200 122.566 122.820 -0.091 0.000 1.898 144 A HA -0.026 4.294 4.320 0.001 0.000 0.216 144 A C 2.414 179.960 177.584 -0.062 0.000 1.181 144 A CA 1.895 53.882 52.037 -0.083 0.000 0.620 144 A CB -0.629 18.318 19.000 -0.088 0.000 0.819 144 A HN 0.553 nan 8.150 nan 0.000 0.442 145 A N -1.096 121.692 122.820 -0.053 0.000 1.872 145 A HA 0.020 4.340 4.320 0.001 0.000 0.214 145 A C 2.449 180.010 177.584 -0.038 0.000 1.187 145 A CA 1.884 53.896 52.037 -0.042 0.000 0.614 145 A CB -0.896 18.083 19.000 -0.036 0.000 0.826 145 A HN 0.421 nan 8.150 nan 0.000 0.442 146 S N 0.422 116.101 115.700 -0.036 0.000 2.380 146 S HA -0.098 4.372 4.470 0.001 0.000 0.213 146 S C 0.490 175.071 174.600 -0.031 0.000 1.037 146 S CA 1.452 59.634 58.200 -0.030 0.000 1.034 146 S CB -0.404 62.781 63.200 -0.026 0.000 1.022 146 S HN 0.707 nan 8.310 nan 0.000 0.418 147 N N 1.406 120.086 118.700 -0.033 0.000 3.044 147 N HA 0.284 5.024 4.740 0.001 0.000 0.254 147 N C -2.277 173.203 175.510 -0.051 0.000 1.253 147 N CA -1.283 51.747 53.050 -0.033 0.000 0.944 147 N CB 1.351 39.828 38.487 -0.016 0.000 1.217 147 N HN 0.297 nan 8.380 nan 0.000 0.498 148 P HA -0.179 nan 4.420 nan 0.000 0.226 148 P C 0.500 177.724 177.300 -0.126 0.000 1.146 148 P CA 1.106 64.154 63.100 -0.086 0.000 0.773 148 P CB 0.527 32.182 31.700 -0.075 0.000 0.772 149 E N -0.679 119.449 120.200 -0.120 0.000 2.478 149 E HA 0.099 4.450 4.350 0.001 0.000 0.194 149 E C 1.597 178.042 176.600 -0.257 0.000 1.045 149 E CA 0.006 56.294 56.400 -0.187 0.000 0.868 149 E CB -0.265 29.361 29.700 -0.122 0.000 0.885 149 E HN 0.265 nan 8.360 nan 0.000 0.505 150 L N 0.964 122.118 121.223 -0.115 0.000 2.611 150 L HA 0.237 4.578 4.340 0.001 0.000 0.229 150 L C 0.296 177.221 176.870 0.092 0.000 1.137 150 L CA 0.047 54.925 54.840 0.063 0.000 0.901 150 L CB 0.242 42.360 42.059 0.099 0.000 1.098 150 L HN 0.056 nan 8.230 nan 0.000 0.456 151 I N -0.056 120.426 120.570 -0.148 0.000 2.336 151 I HA 0.258 4.429 4.170 0.001 0.000 0.292 151 I C -0.794 175.190 176.117 -0.222 0.000 0.991 151 I CA -0.349 60.919 61.300 -0.052 0.000 1.227 151 I CB 1.273 39.225 38.000 -0.080 0.000 1.366 151 I HN -0.133 nan 8.210 nan 0.000 0.466 152 F N 5.388 125.348 119.950 0.017 0.000 2.495 152 F HA 0.525 5.052 4.527 0.001 0.000 0.327 152 F C 0.075 175.885 175.800 0.016 0.000 1.103 152 F CA -0.747 57.264 58.000 0.019 0.000 0.949 152 F CB 1.597 40.617 39.000 0.033 0.000 1.142 152 F HN 0.220 nan 8.300 nan 0.000 0.457 153 K N 2.214 122.696 120.400 0.136 0.000 2.316 153 K HA 0.531 4.851 4.320 0.001 0.000 0.251 153 K C -1.073 175.559 176.600 0.055 0.000 0.934 153 K CA -1.037 55.294 56.287 0.075 0.000 0.802 153 K CB 2.359 34.874 32.500 0.025 0.000 1.171 153 K HN 0.425 nan 8.250 nan 0.000 0.426 154 E N 2.556 122.768 120.200 0.019 0.000 2.244 154 E HA 0.136 4.487 4.350 0.001 0.000 0.260 154 E C -1.018 175.559 176.600 -0.038 0.000 0.884 154 E CA -0.864 55.531 56.400 -0.010 0.000 0.777 154 E CB 1.878 31.560 29.700 -0.030 0.000 1.197 154 E HN 0.325 nan 8.360 nan 0.000 0.416 155 Q N 2.230 122.012 119.800 -0.031 0.000 2.295 155 Q HA 0.308 4.648 4.340 0.001 0.000 0.259 155 Q C 0.256 176.221 176.000 -0.059 0.000 0.976 155 Q CA -0.253 55.530 55.803 -0.033 0.000 0.923 155 Q CB 0.759 29.487 28.738 -0.016 0.000 1.185 155 Q HN 0.420 nan 8.270 nan 0.000 0.410 156 I N 1.637 122.160 120.570 -0.078 0.000 2.396 156 I HA 0.151 4.322 4.170 0.001 0.000 0.292 156 I C 0.602 176.694 176.117 -0.043 0.000 0.999 156 I CA -0.458 60.766 61.300 -0.127 0.000 1.310 156 I CB 1.091 38.930 38.000 -0.268 0.000 1.404 156 I HN 0.487 nan 8.210 nan 0.000 0.496 157 D N 5.189 125.564 120.400 -0.042 0.000 2.313 157 D HA 0.069 4.709 4.640 0.001 0.000 0.239 157 D C 1.054 177.382 176.300 0.048 0.000 1.142 157 D CA -0.384 53.620 54.000 0.007 0.000 0.847 157 D CB 1.444 42.244 40.800 -0.001 0.000 1.082 157 D HN 0.460 nan 8.370 nan 0.000 0.480 158 I N 5.212 125.837 120.570 0.092 0.000 2.335 158 I HA -0.267 3.904 4.170 0.001 0.000 0.251 158 I C 1.779 177.966 176.117 0.118 0.000 1.129 158 I CA 1.165 62.556 61.300 0.151 0.000 1.402 158 I CB 0.133 38.215 38.000 0.136 0.000 1.069 158 I HN 0.519 nan 8.210 nan 0.000 0.424 159 I N 0.086 120.700 120.570 0.074 0.000 2.500 159 I HA -0.135 4.036 4.170 0.001 0.000 0.252 159 I C 2.264 178.412 176.117 0.053 0.000 1.142 159 I CA 1.183 62.518 61.300 0.058 0.000 1.451 159 I CB -1.306 36.718 38.000 0.040 0.000 1.093 159 I HN 0.365 nan 8.210 nan 0.000 0.430 160 E N 0.712 120.938 120.200 0.042 0.000 2.102 160 E HA 0.256 4.607 4.350 0.001 0.000 0.190 160 E C 1.031 177.654 176.600 0.039 0.000 0.971 160 E CA 0.666 57.082 56.400 0.028 0.000 0.821 160 E CB 0.130 29.833 29.700 0.006 0.000 0.777 160 E HN 0.471 nan 8.360 nan 0.000 0.460 161 G N 1.204 110.029 108.800 0.043 0.000 2.479 161 G HA2 -0.166 3.795 3.960 0.001 0.000 0.686 161 G HA3 -0.166 3.795 3.960 0.001 0.000 0.686 161 G C -0.911 173.913 174.900 -0.127 0.000 1.295 161 G CA -0.550 44.587 45.100 0.061 0.000 0.922 161 G HN 0.192 nan 8.290 nan 0.000 0.582 162 I N 0.464 120.847 120.570 -0.312 0.000 2.529 162 I HA 0.372 4.543 4.170 0.001 0.000 0.284 162 I C 0.316 176.332 176.117 -0.167 0.000 1.082 162 I CA -0.631 60.435 61.300 -0.390 0.000 1.406 162 I CB 0.423 38.072 38.000 -0.586 0.000 1.405 162 I HN 0.376 nan 8.210 nan 0.000 0.548 163 K N 5.557 125.879 120.400 -0.130 0.000 2.118 163 K HA 0.142 4.463 4.320 0.001 0.000 0.264 163 K C 0.393 176.955 176.600 -0.062 0.000 1.000 163 K CA -0.359 55.885 56.287 -0.072 0.000 0.929 163 K CB 0.924 33.390 32.500 -0.056 0.000 1.021 163 K HN 0.554 nan 8.250 nan 0.000 0.463 164 D N 0.644 121.021 120.400 -0.039 0.000 2.116 164 D HA -0.171 4.469 4.640 0.001 0.000 0.193 164 D C 1.586 177.868 176.300 -0.029 0.000 0.998 164 D CA 1.972 55.955 54.000 -0.030 0.000 0.836 164 D CB -0.042 40.748 40.800 -0.018 0.000 0.951 164 D HN 0.605 nan 8.370 nan 0.000 0.449 165 S N -0.264 115.421 115.700 -0.026 0.000 2.442 165 S HA -0.197 4.274 4.470 0.001 0.000 0.236 165 S C 1.819 176.404 174.600 -0.024 0.000 1.007 165 S CA 0.856 59.045 58.200 -0.020 0.000 0.965 165 S CB -0.314 62.877 63.200 -0.015 0.000 0.773 165 S HN 0.318 nan 8.310 nan 0.000 0.504 166 Q N 1.088 120.862 119.800 -0.043 0.000 2.062 166 Q HA 0.198 4.539 4.340 0.001 0.000 0.196 166 Q C 2.677 178.649 176.000 -0.047 0.000 0.967 166 Q CA 1.147 56.919 55.803 -0.050 0.000 0.832 166 Q CB -0.511 28.173 28.738 -0.089 0.000 0.899 166 Q HN 0.715 nan 8.270 nan 0.000 0.442 167 A N 0.813 123.598 122.820 -0.058 0.000 1.908 167 A HA -0.295 4.026 4.320 0.001 0.000 0.218 167 A C 2.047 179.622 177.584 -0.016 0.000 1.181 167 A CA 1.822 53.831 52.037 -0.046 0.000 0.627 167 A CB -0.541 18.430 19.000 -0.048 0.000 0.818 167 A HN 0.243 nan 8.150 nan 0.000 0.445 168 Q N -0.439 119.354 119.800 -0.012 0.000 2.050 168 Q HA -0.138 4.202 4.340 0.001 0.000 0.202 168 Q C 2.248 178.254 176.000 0.009 0.000 0.980 168 Q CA 2.100 57.904 55.803 0.002 0.000 0.840 168 Q CB -0.292 28.445 28.738 -0.002 0.000 0.898 168 Q HN 0.656 nan 8.270 nan 0.000 0.424 169 R N -0.955 119.547 120.500 0.002 0.000 2.096 169 R HA -0.163 4.177 4.340 0.001 0.000 0.235 169 R C 2.059 178.356 176.300 -0.004 0.000 1.127 169 R CA 1.680 57.783 56.100 0.005 0.000 0.968 169 R CB -0.209 30.100 30.300 0.015 0.000 0.861 169 R HN 0.335 nan 8.270 nan 0.000 0.440 170 M N 0.364 119.965 119.600 0.003 0.000 2.099 170 M HA 0.025 4.505 4.480 0.001 0.000 0.262 170 M C 2.055 178.378 176.300 0.038 0.000 1.067 170 M CA 1.952 57.254 55.300 0.003 0.000 1.124 170 M CB -0.467 32.140 32.600 0.012 0.000 1.353 170 M HN 0.187 nan 8.290 nan 0.000 0.410 171 A N -0.275 122.596 122.820 0.084 0.000 1.917 171 A HA -0.281 4.039 4.320 0.001 0.000 0.219 171 A C 2.169 179.876 177.584 0.205 0.000 1.182 171 A CA 2.312 54.464 52.037 0.192 0.000 0.633 171 A CB -1.138 17.920 19.000 0.097 0.000 0.819 171 A HN 0.754 nan 8.150 nan 0.000 0.448 172 E N -0.316 119.924 120.200 0.066 0.000 2.107 172 E HA -0.172 4.178 4.350 0.001 0.000 0.191 172 E C 1.710 178.247 176.600 -0.104 0.000 0.982 172 E CA 1.211 57.616 56.400 0.008 0.000 0.809 172 E CB -0.238 29.460 29.700 -0.004 0.000 0.756 172 E HN 0.776 nan 8.360 nan 0.000 0.459 173 N N 0.027 118.595 118.700 -0.219 0.000 2.270 173 N HA -0.055 4.685 4.740 0.001 0.000 0.181 173 N C 1.751 176.933 175.510 -0.547 0.000 1.016 173 N CA 0.567 53.260 53.050 -0.596 0.000 0.870 173 N CB 0.072 37.936 38.487 -1.040 0.000 0.979 173 N HN 0.149 nan 8.380 nan 0.000 0.431 174 L N -0.735 120.357 121.223 -0.219 0.000 2.275 174 L HA 0.013 4.354 4.340 0.001 0.000 0.215 174 L C 1.408 178.113 176.870 -0.275 0.000 1.119 174 L CA 0.893 55.676 54.840 -0.094 0.000 0.790 174 L CB -0.124 42.115 42.059 0.301 0.000 0.919 174 L HN 0.382 nan 8.230 nan 0.000 0.443 175 G N -1.640 107.003 108.800 -0.262 0.000 2.192 175 G HA2 -0.218 3.743 3.960 0.001 0.000 0.193 175 G HA3 -0.218 3.743 3.960 0.001 0.000 0.193 175 G C 0.080 174.761 174.900 -0.366 0.000 0.999 175 G CA -0.708 44.200 45.100 -0.320 0.000 0.659 175 G HN 0.067 nan 8.290 nan 0.000 0.503 176 F N 0.837 120.750 119.950 -0.063 0.000 2.459 176 F HA 0.701 5.228 4.527 0.001 0.000 0.346 176 F C 1.082 176.854 175.800 -0.046 0.000 1.128 176 F CA -0.104 57.860 58.000 -0.060 0.000 1.268 176 F CB 0.729 39.690 39.000 -0.065 0.000 1.161 176 F HN -0.012 nan 8.300 nan 0.000 0.583 177 L N 0.904 122.201 121.223 0.123 0.000 2.309 177 L HA 0.714 5.054 4.340 0.001 0.000 0.261 177 L C 0.780 177.684 176.870 0.058 0.000 1.021 177 L CA -0.784 54.093 54.840 0.061 0.000 0.823 177 L CB 1.595 43.665 42.059 0.017 0.000 1.366 177 L HN 0.830 nan 8.230 nan 0.000 0.423 178 G N 1.485 110.305 108.800 0.034 0.000 2.627 178 G HA2 -0.274 3.687 3.960 0.001 0.000 0.312 178 G HA3 -0.274 3.687 3.960 0.001 0.000 0.312 178 G C -1.484 173.431 174.900 0.024 0.000 1.299 178 G CA 0.364 45.478 45.100 0.024 0.000 0.989 178 G HN 0.581 nan 8.290 nan 0.000 0.547 179 P HA -0.012 nan 4.420 nan 0.000 0.225 179 P C 2.100 179.401 177.300 0.002 0.000 1.148 179 P CA 1.494 64.597 63.100 0.006 0.000 0.779 179 P CB -0.057 31.645 31.700 0.002 0.000 0.780 180 L N -0.663 120.576 121.223 0.027 0.000 2.240 180 L HA -0.072 4.268 4.340 0.001 0.000 0.211 180 L C 3.048 179.920 176.870 0.002 0.000 1.106 180 L CA 1.066 55.922 54.840 0.027 0.000 0.793 180 L CB -0.797 41.339 42.059 0.129 0.000 0.927 180 L HN 0.000 nan 8.230 nan 0.000 0.446 181 Q N 0.224 120.060 119.800 0.061 0.000 2.079 181 Q HA -0.186 4.154 4.340 0.001 0.000 0.200 181 Q C 1.891 177.884 176.000 -0.011 0.000 0.974 181 Q CA 1.466 57.307 55.803 0.063 0.000 0.840 181 Q CB 0.179 28.960 28.738 0.072 0.000 0.898 181 Q HN 0.504 nan 8.270 nan 0.000 0.430 182 N N 0.230 118.921 118.700 -0.014 0.000 2.244 182 N HA -0.156 4.584 4.740 0.001 0.000 0.183 182 N C 1.579 177.059 175.510 -0.050 0.000 1.016 182 N CA 1.105 54.140 53.050 -0.025 0.000 0.866 182 N CB -0.129 38.349 38.487 -0.016 0.000 0.980 182 N HN 0.369 nan 8.380 nan 0.000 0.430 183 Q N 0.413 120.166 119.800 -0.077 0.000 2.083 183 Q HA 0.093 4.434 4.340 0.001 0.000 0.198 183 Q C 2.098 178.011 176.000 -0.145 0.000 0.969 183 Q CA 1.329 57.070 55.803 -0.104 0.000 0.838 183 Q CB -0.083 28.581 28.738 -0.123 0.000 0.900 183 Q HN 0.384 nan 8.270 nan 0.000 0.436 184 A N 0.903 123.567 122.820 -0.260 0.000 1.933 184 A HA -0.123 4.198 4.320 0.001 0.000 0.218 184 A C 2.247 179.797 177.584 -0.057 0.000 1.175 184 A CA 1.560 53.413 52.037 -0.308 0.000 0.628 184 A CB -0.748 17.758 19.000 -0.824 0.000 0.814 184 A HN 0.404 nan 8.150 nan 0.000 0.444 185 A N -0.316 122.469 122.820 -0.059 0.000 1.933 185 A HA -0.182 4.138 4.320 0.001 0.000 0.218 185 A C 1.837 179.405 177.584 -0.027 0.000 1.175 185 A CA 2.122 54.142 52.037 -0.027 0.000 0.628 185 A CB -0.629 18.359 19.000 -0.021 0.000 0.814 185 A HN 0.541 nan 8.150 nan 0.000 0.444 186 D N -1.453 118.928 120.400 -0.031 0.000 2.123 186 D HA -0.118 4.523 4.640 0.001 0.000 0.200 186 D C 2.175 178.465 176.300 -0.017 0.000 0.976 186 D CA 1.011 54.998 54.000 -0.022 0.000 0.831 186 D CB -0.025 40.760 40.800 -0.026 0.000 0.974 186 D HN 0.242 nan 8.370 nan 0.000 0.469 187 Q N 0.098 119.891 119.800 -0.011 0.000 2.135 187 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 187 Q C 2.473 178.448 176.000 -0.042 0.000 0.981 187 Q CA 0.812 56.618 55.803 0.004 0.000 0.856 187 Q CB -0.274 28.520 28.738 0.093 0.000 0.902 187 Q HN 0.504 nan 8.270 nan 0.000 0.425 188 I N 0.576 121.109 120.570 -0.062 0.000 2.179 188 I HA -0.306 3.864 4.170 0.001 0.000 0.242 188 I C 2.197 178.288 176.117 -0.043 0.000 1.088 188 I CA 1.265 62.493 61.300 -0.119 0.000 1.357 188 I CB -0.207 37.727 38.000 -0.109 0.000 1.051 188 I HN 0.178 nan 8.210 nan 0.000 0.409 189 K N 0.779 121.172 120.400 -0.012 0.000 2.097 189 K HA -0.190 4.130 4.320 0.001 0.000 0.206 189 K C 2.121 178.768 176.600 0.077 0.000 1.049 189 K CA 1.305 57.616 56.287 0.040 0.000 0.933 189 K CB -0.112 32.402 32.500 0.024 0.000 0.717 189 K HN 0.201 nan 8.250 nan 0.000 0.442 190 K N 0.734 121.150 120.400 0.028 0.000 2.148 190 K HA -0.039 4.281 4.320 0.001 0.000 0.204 190 K C 1.905 178.512 176.600 0.013 0.000 1.050 190 K CA 0.784 57.083 56.287 0.020 0.000 0.942 190 K CB 0.070 32.570 32.500 0.000 0.000 0.724 190 K HN 0.052 nan 8.250 nan 0.000 0.446 191 L N -0.566 120.651 121.223 -0.010 0.000 2.179 191 L HA -0.133 4.207 4.340 0.001 0.000 0.208 191 L C 2.183 179.064 176.870 0.018 0.000 1.096 191 L CA 0.754 55.573 54.840 -0.035 0.000 0.779 191 L CB -0.233 41.748 42.059 -0.131 0.000 0.922 191 L HN 0.205 nan 8.230 nan 0.000 0.443 192 Y N 0.840 121.101 120.300 -0.065 0.000 2.184 192 Y HA -0.170 4.381 4.550 0.001 0.000 0.290 192 Y C 2.424 178.375 175.900 0.085 0.000 1.129 192 Y CA 1.445 59.523 58.100 -0.037 0.000 1.144 192 Y CB -0.182 38.235 38.460 -0.072 0.000 0.995 192 Y HN 0.171 nan 8.280 nan 0.000 0.513 193 N N 0.535 119.231 118.700 -0.005 0.000 2.309 193 N HA -0.150 4.591 4.740 0.001 0.000 0.182 193 N C 1.835 177.298 175.510 -0.078 0.000 1.018 193 N CA 1.311 54.312 53.050 -0.081 0.000 0.876 193 N CB -0.428 38.076 38.487 0.028 0.000 0.972 193 N HN 0.429 nan 8.380 nan 0.000 0.434 194 L N 0.377 121.584 121.223 -0.027 0.000 2.056 194 L HA -0.018 4.322 4.340 0.001 0.000 0.207 194 L C 2.080 178.941 176.870 -0.016 0.000 1.078 194 L CA 1.230 56.062 54.840 -0.014 0.000 0.749 194 L CB -0.970 41.091 42.059 0.002 0.000 0.901 194 L HN 0.010 nan 8.230 nan 0.000 0.433 195 F N -0.072 119.758 119.950 -0.199 0.000 2.065 195 F HA -0.291 4.236 4.527 0.001 0.000 0.298 195 F C 2.040 177.697 175.800 -0.237 0.000 1.112 195 F CA 2.200 60.065 58.000 -0.224 0.000 1.212 195 F CB -0.381 38.469 39.000 -0.249 0.000 0.975 195 F HN 0.079 nan 8.300 nan 0.000 0.476 196 L N 0.172 121.257 121.223 -0.231 0.000 2.027 196 L HA -0.224 4.116 4.340 0.001 0.000 0.206 196 L C 2.618 179.354 176.870 -0.224 0.000 1.074 196 L CA 1.865 56.521 54.840 -0.307 0.000 0.745 196 L CB -0.831 41.069 42.059 -0.266 0.000 0.898 196 L HN 0.157 nan 8.230 nan 0.000 0.433 197 K N 1.108 121.420 120.400 -0.147 0.000 2.063 197 K HA -0.195 4.126 4.320 0.001 0.000 0.208 197 K C 1.808 178.363 176.600 -0.076 0.000 1.048 197 K CA 1.726 57.957 56.287 -0.093 0.000 0.928 197 K CB -0.104 32.363 32.500 -0.055 0.000 0.713 197 K HN 0.486 nan 8.250 nan 0.000 0.442 198 I N -2.732 117.801 120.570 -0.061 0.000 3.875 198 I HA 0.104 4.274 4.170 0.001 0.000 0.329 198 I C -0.770 175.365 176.117 0.030 0.000 1.295 198 I CA -0.004 61.318 61.300 0.036 0.000 1.129 198 I CB 0.097 38.198 38.000 0.168 0.000 1.008 198 I HN 0.057 nan 8.210 nan 0.000 0.413 199 D N 2.507 122.820 120.400 -0.145 0.000 2.699 199 D HA -0.150 4.490 4.640 0.001 0.000 0.239 199 D C 0.545 176.700 176.300 -0.242 0.000 1.136 199 D CA 0.908 54.783 54.000 -0.207 0.000 0.668 199 D CB -0.506 40.225 40.800 -0.115 0.000 1.060 199 D HN 0.671 nan 8.370 nan 0.000 0.429 200 A N 0.107 122.646 122.820 -0.469 0.000 2.407 200 A HA 0.425 4.746 4.320 0.001 0.000 0.248 200 A C 1.631 178.907 177.584 -0.513 0.000 1.082 200 A CA 0.583 52.317 52.037 -0.504 0.000 0.785 200 A CB 0.599 19.326 19.000 -0.455 0.000 1.020 200 A HN 0.293 nan 8.150 nan 0.000 0.489 201 T N -1.111 113.307 114.554 -0.228 0.000 3.051 201 T HA 0.248 4.598 4.350 0.001 0.000 0.255 201 T C 0.464 175.249 174.700 0.142 0.000 1.085 201 T CA 0.879 62.941 62.100 -0.062 0.000 1.109 201 T CB -0.103 68.752 68.868 -0.021 0.000 0.921 201 T HN 0.806 nan 8.240 nan 0.000 0.488 202 Q N -0.084 119.770 119.800 0.091 0.000 2.468 202 Q HA 0.512 4.853 4.340 0.001 0.000 0.263 202 Q C -2.581 173.437 176.000 0.030 0.000 0.979 202 Q CA -0.663 55.242 55.803 0.171 0.000 0.932 202 Q CB 2.323 31.101 28.738 0.067 0.000 1.462 202 Q HN 0.122 nan 8.270 nan 0.000 0.403 203 V N 3.243 123.189 119.914 0.053 0.000 2.407 203 V HA 0.421 4.542 4.120 0.001 0.000 0.291 203 V C -0.879 175.144 176.094 -0.118 0.000 1.018 203 V CA -0.473 61.796 62.300 -0.051 0.000 0.842 203 V CB 1.642 33.460 31.823 -0.007 0.000 0.996 203 V HN 0.742 nan 8.190 nan 0.000 0.426 204 E N 4.225 124.346 120.200 -0.131 0.000 2.145 204 E HA 0.571 4.921 4.350 0.001 0.000 0.262 204 E C -1.484 174.983 176.600 -0.222 0.000 0.883 204 E CA -0.434 55.848 56.400 -0.197 0.000 0.748 204 E CB 1.855 31.491 29.700 -0.106 0.000 1.140 204 E HN 0.491 nan 8.360 nan 0.000 0.417 205 V N 4.727 124.448 119.914 -0.322 0.000 2.394 205 V HA 0.456 4.576 4.120 0.001 0.000 0.282 205 V C -0.223 175.769 176.094 -0.171 0.000 1.031 205 V CA -0.749 61.434 62.300 -0.194 0.000 0.881 205 V CB 1.334 33.053 31.823 -0.173 0.000 0.982 205 V HN 0.635 nan 8.190 nan 0.000 0.451 206 N N 5.172 123.868 118.700 -0.006 0.000 2.839 206 N HA 0.366 5.107 4.740 0.001 0.000 0.258 206 N C -3.208 172.386 175.510 0.140 0.000 1.150 206 N CA -0.866 52.235 53.050 0.084 0.000 0.957 206 N CB 3.044 41.588 38.487 0.094 0.000 1.560 206 N HN 0.358 nan 8.380 nan 0.000 0.588 207 P HA 0.300 nan 4.420 nan 0.000 0.288 207 P C -0.998 176.558 177.300 0.427 0.000 1.267 207 P CA -0.400 62.862 63.100 0.269 0.000 0.815 207 P CB 0.617 32.427 31.700 0.184 0.000 0.989 208 F N 3.264 123.333 119.950 0.200 0.000 2.335 208 F HA 0.613 5.141 4.527 0.001 0.000 0.365 208 F C 0.111 176.119 175.800 0.347 0.000 1.122 208 F CA -0.165 57.942 58.000 0.178 0.000 1.151 208 F CB 0.075 39.134 39.000 0.099 0.000 1.282 208 F HN 0.448 nan 8.300 nan 0.000 0.513 209 G N 4.689 113.597 108.800 0.181 0.000 3.222 209 G HA2 0.560 4.520 3.960 0.001 0.000 0.263 209 G HA3 0.560 4.520 3.960 0.001 0.000 0.263 209 G C -1.663 173.369 174.900 0.220 0.000 1.312 209 G CA -0.839 44.438 45.100 0.294 0.000 0.934 209 G HN 0.618 nan 8.290 nan 0.000 0.577 210 E N -1.126 119.263 120.200 0.314 0.000 2.314 210 E HA 0.567 4.917 4.350 0.001 0.000 0.272 210 E C -0.592 176.143 176.600 0.224 0.000 0.884 210 E CA -0.782 55.751 56.400 0.223 0.000 0.753 210 E CB 1.902 31.737 29.700 0.226 0.000 1.213 210 E HN 0.591 nan 8.360 nan 0.000 0.432 211 T N -0.034 114.630 114.554 0.184 0.000 2.899 211 T HA 0.313 4.663 4.350 0.001 0.000 0.284 211 T C -1.910 172.837 174.700 0.078 0.000 1.004 211 T CA -1.823 60.367 62.100 0.150 0.000 1.043 211 T CB 1.315 70.264 68.868 0.136 0.000 1.013 211 T HN 0.268 nan 8.240 nan 0.000 0.518 212 P HA 0.000 nan 4.420 nan 0.000 0.220 212 P C 0.866 178.183 177.300 0.030 0.000 1.148 212 P CA 0.760 63.878 63.100 0.030 0.000 0.803 212 P CB 0.025 31.737 31.700 0.020 0.000 0.782 213 E N -1.389 118.833 120.200 0.036 0.000 2.511 213 E HA 0.174 4.524 4.350 0.001 0.000 0.196 213 E C 1.400 178.014 176.600 0.024 0.000 1.066 213 E CA 0.802 57.218 56.400 0.028 0.000 0.871 213 E CB -0.871 28.847 29.700 0.030 0.000 0.863 213 E HN 0.184 nan 8.360 nan 0.000 0.520 214 G N -0.109 108.709 108.800 0.030 0.000 2.148 214 G HA2 -0.207 3.754 3.960 0.001 0.000 0.203 214 G HA3 -0.207 3.754 3.960 0.001 0.000 0.203 214 G C -0.135 174.771 174.900 0.010 0.000 0.993 214 G CA -0.436 44.677 45.100 0.022 0.000 0.661 214 G HN 0.078 nan 8.290 nan 0.000 0.518 215 Q N -0.080 119.727 119.800 0.011 0.000 2.309 215 Q HA 0.622 4.963 4.340 0.001 0.000 0.264 215 Q C -0.050 175.914 176.000 -0.060 0.000 1.008 215 Q CA -0.682 55.103 55.803 -0.029 0.000 0.853 215 Q CB 2.482 31.200 28.738 -0.033 0.000 1.314 215 Q HN 0.217 nan 8.270 nan 0.000 0.448 216 V N 2.826 122.655 119.914 -0.142 0.000 2.385 216 V HA 0.376 4.497 4.120 0.001 0.000 0.269 216 V C -0.080 175.839 176.094 -0.291 0.000 1.043 216 V CA -0.364 61.770 62.300 -0.277 0.000 0.906 216 V CB 1.307 32.861 31.823 -0.448 0.000 0.995 216 V HN 0.462 nan 8.190 nan 0.000 0.467 217 V N 3.865 123.531 119.914 -0.414 0.000 2.876 217 V HA 0.359 4.479 4.120 0.001 0.000 0.312 217 V C -0.264 175.514 176.094 -0.527 0.000 1.085 217 V CA -0.706 61.267 62.300 -0.546 0.000 0.945 217 V CB 2.187 33.421 31.823 -0.982 0.000 1.017 217 V HN 0.853 nan 8.190 nan 0.000 0.428 218 C N 3.982 123.123 119.300 -0.265 0.000 2.192 218 C HA 0.365 4.826 4.460 0.001 0.000 0.337 218 C C 1.505 176.406 174.990 -0.149 0.000 1.103 218 C CA -0.428 58.559 59.018 -0.053 0.000 1.581 218 C CB -1.668 26.083 27.740 0.019 0.000 2.070 218 C HN 0.851 nan 8.230 nan 0.000 0.485 219 F N 0.785 120.785 119.950 0.085 0.000 2.171 219 F HA -0.018 4.510 4.527 0.001 0.000 0.300 219 F C 1.369 177.188 175.800 0.031 0.000 1.090 219 F CA 1.518 59.549 58.000 0.051 0.000 1.293 219 F CB 0.035 39.063 39.000 0.047 0.000 1.013 219 F HN 0.483 nan 8.300 nan 0.000 0.486 220 D N -1.872 118.644 120.400 0.194 0.000 2.609 220 D HA 0.640 5.281 4.640 0.001 0.000 0.239 220 D C -1.027 175.305 176.300 0.053 0.000 1.229 220 D CA -0.279 53.780 54.000 0.098 0.000 0.808 220 D CB 2.222 43.080 40.800 0.096 0.000 1.448 220 D HN -0.022 nan 8.370 nan 0.000 0.433 221 A N 0.791 123.617 122.820 0.010 0.000 2.597 221 A HA 0.652 4.972 4.320 0.001 0.000 0.292 221 A C -1.628 175.935 177.584 -0.034 0.000 1.057 221 A CA -0.723 51.299 52.037 -0.025 0.000 0.674 221 A CB 2.141 21.118 19.000 -0.039 0.000 1.278 221 A HN 0.327 nan 8.150 nan 0.000 0.416 222 K N 1.057 121.424 120.400 -0.055 0.000 2.482 222 K HA 0.723 5.044 4.320 0.001 0.000 0.251 222 K C -1.878 174.662 176.600 -0.099 0.000 0.936 222 K CA -0.469 55.784 56.287 -0.056 0.000 0.791 222 K CB 1.429 33.908 32.500 -0.034 0.000 1.213 222 K HN 0.647 nan 8.250 nan 0.000 0.428 223 I N 2.811 123.295 120.570 -0.144 0.000 2.465 223 I HA 0.297 4.468 4.170 0.001 0.000 0.291 223 I C -0.797 175.062 176.117 -0.431 0.000 1.014 223 I CA -0.960 60.149 61.300 -0.318 0.000 1.093 223 I CB 2.086 39.808 38.000 -0.463 0.000 1.267 223 I HN 0.544 nan 8.210 nan 0.000 0.431 224 N N 5.260 123.709 118.700 -0.419 0.000 2.372 224 N HA 0.569 5.310 4.740 0.001 0.000 0.291 224 N C -1.319 173.893 175.510 -0.496 0.000 1.024 224 N CA -0.520 52.339 53.050 -0.318 0.000 0.873 224 N CB 1.565 39.980 38.487 -0.121 0.000 1.206 224 N HN 0.277 nan 8.380 nan 0.000 0.486 225 F N 0.229 120.150 119.950 -0.048 0.000 2.425 225 F HA 0.222 4.749 4.527 0.001 0.000 0.331 225 F C 0.638 176.467 175.800 0.047 0.000 1.085 225 F CA -0.893 57.095 58.000 -0.020 0.000 1.028 225 F CB 0.918 39.881 39.000 -0.061 0.000 1.177 225 F HN 0.358 nan 8.300 nan 0.000 0.487 226 D N 1.847 122.364 120.400 0.196 0.000 2.325 226 D HA 0.069 4.710 4.640 0.001 0.000 0.251 226 D C 0.587 177.007 176.300 0.199 0.000 1.196 226 D CA -0.092 53.980 54.000 0.121 0.000 0.866 226 D CB 0.710 41.516 40.800 0.010 0.000 1.101 226 D HN 0.406 nan 8.370 nan 0.000 0.476 227 D N 2.877 123.396 120.400 0.198 0.000 2.182 227 D HA -0.161 4.479 4.640 0.001 0.000 0.201 227 D C 1.062 177.349 176.300 -0.022 0.000 0.986 227 D CA 0.802 54.902 54.000 0.166 0.000 0.847 227 D CB 0.096 40.990 40.800 0.157 0.000 0.942 227 D HN 0.432 nan 8.370 nan 0.000 0.467 228 N N 0.084 118.790 118.700 0.009 0.000 2.520 228 N HA -0.037 4.704 4.740 0.001 0.000 0.185 228 N C 1.111 176.603 175.510 -0.030 0.000 1.068 228 N CA 0.659 53.723 53.050 0.023 0.000 0.911 228 N CB -0.060 38.460 38.487 0.055 0.000 0.961 228 N HN 0.116 nan 8.380 nan 0.000 0.446 229 A N 0.043 122.754 122.820 -0.182 0.000 2.379 229 A HA 0.062 4.382 4.320 0.001 0.000 0.236 229 A C 1.837 179.039 177.584 -0.638 0.000 1.272 229 A CA -0.093 51.685 52.037 -0.432 0.000 0.886 229 A CB -0.277 18.558 19.000 -0.274 0.000 0.962 229 A HN 0.306 nan 8.150 nan 0.000 0.504 230 E N 0.426 120.203 120.200 -0.706 0.000 2.085 230 E HA -0.259 4.092 4.350 0.001 0.000 0.194 230 E C 1.499 177.767 176.600 -0.554 0.000 0.994 230 E CA 1.929 57.682 56.400 -1.080 0.000 0.801 230 E CB -0.406 28.519 29.700 -1.290 0.000 0.743 230 E HN 0.800 nan 8.360 nan 0.000 0.453 231 F N 1.099 120.875 119.950 -0.289 0.000 2.494 231 F HA -0.030 4.497 4.527 0.001 0.000 0.298 231 F C 1.931 177.657 175.800 -0.124 0.000 1.106 231 F CA 0.974 58.871 58.000 -0.170 0.000 1.452 231 F CB -0.349 38.578 39.000 -0.121 0.000 1.085 231 F HN -0.023 nan 8.300 nan 0.000 0.569 232 R N -0.227 119.806 120.500 -0.778 0.000 2.565 232 R HA 0.276 4.617 4.340 0.001 0.000 0.347 232 R C -0.009 176.121 176.300 -0.282 0.000 1.010 232 R CA -0.159 55.660 56.100 -0.469 0.000 1.126 232 R CB -0.038 29.909 30.300 -0.589 0.000 1.331 232 R HN 0.256 nan 8.270 nan 0.000 0.552 233 Q N 0.915 120.562 119.800 -0.255 0.000 2.227 233 Q HA 0.203 4.543 4.340 0.001 0.000 0.332 233 Q C -0.166 175.840 176.000 0.010 0.000 0.878 233 Q CA -0.217 55.536 55.803 -0.083 0.000 1.120 233 Q CB 1.621 30.370 28.738 0.019 0.000 1.315 233 Q HN 0.008 nan 8.270 nan 0.000 0.414 234 K N 1.211 121.588 120.400 -0.038 0.000 2.015 234 K HA -0.175 4.145 4.320 0.001 0.000 0.216 234 K C 1.288 177.908 176.600 0.034 0.000 1.052 234 K CA 1.942 58.233 56.287 0.005 0.000 0.937 234 K CB 0.042 32.538 32.500 -0.007 0.000 0.719 234 K HN 0.249 nan 8.250 nan 0.000 0.446 235 D N -0.044 120.357 120.400 0.003 0.000 2.123 235 D HA -0.164 4.477 4.640 0.001 0.000 0.196 235 D C 2.045 178.317 176.300 -0.047 0.000 0.992 235 D CA 1.150 55.141 54.000 -0.014 0.000 0.833 235 D CB -0.198 40.590 40.800 -0.019 0.000 0.954 235 D HN 0.222 nan 8.370 nan 0.000 0.455 236 I N -0.085 120.447 120.570 -0.062 0.000 2.286 236 I HA -0.228 3.942 4.170 0.001 0.000 0.245 236 I C 2.088 178.023 176.117 -0.303 0.000 1.104 236 I CA 0.645 61.814 61.300 -0.219 0.000 1.397 236 I CB -0.105 37.710 38.000 -0.308 0.000 1.072 236 I HN -0.153 nan 8.210 nan 0.000 0.417 237 F N 0.882 120.676 119.950 -0.260 0.000 2.234 237 F HA -0.156 4.371 4.527 0.001 0.000 0.299 237 F C 2.561 178.271 175.800 -0.151 0.000 1.087 237 F CA 1.168 59.038 58.000 -0.217 0.000 1.340 237 F CB -0.843 38.065 39.000 -0.153 0.000 1.031 237 F HN 0.000 nan 8.300 nan 0.000 0.500 238 A N -0.299 122.531 122.820 0.016 0.000 1.978 238 A HA -0.220 4.101 4.320 0.001 0.000 0.220 238 A C 2.146 179.693 177.584 -0.061 0.000 1.170 238 A CA 1.561 53.592 52.037 -0.011 0.000 0.636 238 A CB -0.818 18.180 19.000 -0.003 0.000 0.810 238 A HN 0.382 nan 8.150 nan 0.000 0.448 239 M N -0.082 119.447 119.600 -0.119 0.000 2.630 239 M HA -0.032 4.449 4.480 0.001 0.000 0.254 239 M C 0.214 176.416 176.300 -0.164 0.000 1.092 239 M CA 0.260 55.480 55.300 -0.134 0.000 1.087 239 M CB -0.419 32.075 32.600 -0.177 0.000 1.453 239 M HN 0.278 nan 8.290 nan 0.000 0.509 240 D N 0.948 121.231 120.400 -0.195 0.000 2.371 240 D HA -0.010 4.630 4.640 0.001 0.000 0.256 240 D C 0.283 176.530 176.300 -0.088 0.000 1.193 240 D CA 0.360 54.251 54.000 -0.181 0.000 0.881 240 D CB 0.981 41.642 40.800 -0.231 0.000 1.143 240 D HN 0.023 nan 8.370 nan 0.000 0.473 241 D N 2.663 123.025 120.400 -0.064 0.000 2.197 241 D HA 0.020 4.661 4.640 0.001 0.000 0.212 241 D C 0.645 176.934 176.300 -0.018 0.000 0.963 241 D CA 0.784 54.768 54.000 -0.026 0.000 0.864 241 D CB 0.241 41.038 40.800 -0.004 0.000 1.009 241 D HN 0.572 nan 8.370 nan 0.000 0.479 242 K N -1.742 118.646 120.400 -0.020 0.000 3.533 242 K HA -0.196 4.124 4.320 0.001 0.000 0.289 242 K C 1.355 177.956 176.600 0.001 0.000 1.317 242 K CA 0.778 57.060 56.287 -0.009 0.000 0.967 242 K CB -2.041 30.455 32.500 -0.007 0.000 1.323 242 K HN 0.222 nan 8.250 nan 0.000 0.477 243 S N 0.725 116.428 115.700 0.005 0.000 2.419 243 S HA -0.177 4.294 4.470 0.001 0.000 0.235 243 S C 1.378 175.987 174.600 0.015 0.000 1.019 243 S CA 1.531 59.738 58.200 0.013 0.000 0.982 243 S CB 0.018 63.230 63.200 0.020 0.000 0.789 243 S HN 0.454 nan 8.310 nan 0.000 0.490 244 E N 0.671 120.879 120.200 0.013 0.000 2.474 244 E HA 0.196 4.547 4.350 0.001 0.000 0.195 244 E C -0.481 176.129 176.600 0.016 0.000 1.039 244 E CA -0.364 56.045 56.400 0.015 0.000 0.881 244 E CB 0.138 29.846 29.700 0.013 0.000 0.970 244 E HN 0.502 nan 8.360 nan 0.000 0.486 245 N N 1.966 120.675 118.700 0.016 0.000 2.525 245 N HA -0.016 4.724 4.740 0.001 0.000 0.271 245 N C -0.141 175.388 175.510 0.032 0.000 1.194 245 N CA 0.085 53.150 53.050 0.025 0.000 0.964 245 N CB 0.672 39.173 38.487 0.024 0.000 1.126 245 N HN 0.082 nan 8.380 nan 0.000 0.452 246 E N 2.433 122.662 120.200 0.049 0.000 2.415 246 E HA -0.023 4.328 4.350 0.001 0.000 0.260 246 E C -1.518 175.108 176.600 0.043 0.000 1.016 246 E CA -1.250 55.185 56.400 0.059 0.000 0.924 246 E CB 0.704 30.464 29.700 0.099 0.000 0.961 246 E HN 0.309 nan 8.360 nan 0.000 0.459 247 P HA -0.235 nan 4.420 nan 0.000 0.217 247 P C 1.246 178.524 177.300 -0.037 0.000 1.162 247 P CA 1.455 64.553 63.100 -0.002 0.000 0.901 247 P CB 0.069 31.769 31.700 -0.001 0.000 0.793 248 I N -0.593 119.932 120.570 -0.075 0.000 2.208 248 I HA -0.255 3.915 4.170 0.001 0.000 0.245 248 I C 2.247 178.226 176.117 -0.230 0.000 1.097 248 I CA 1.614 62.775 61.300 -0.231 0.000 1.363 248 I CB -0.792 36.964 38.000 -0.407 0.000 1.051 248 I HN 0.064 nan 8.210 nan 0.000 0.413 249 E N 0.892 121.071 120.200 -0.036 0.000 2.077 249 E HA -0.193 4.158 4.350 0.001 0.000 0.193 249 E C 1.890 178.513 176.600 0.039 0.000 0.989 249 E CA 1.090 57.549 56.400 0.099 0.000 0.800 249 E CB -0.173 29.641 29.700 0.190 0.000 0.746 249 E HN 0.531 nan 8.360 nan 0.000 0.452 250 N N 0.899 119.603 118.700 0.007 0.000 2.142 250 N HA -0.160 4.580 4.740 0.001 0.000 0.186 250 N C 1.823 177.303 175.510 -0.051 0.000 1.023 250 N CA 0.896 53.938 53.050 -0.013 0.000 0.852 250 N CB -0.161 38.317 38.487 -0.015 0.000 0.998 250 N HN 0.108 nan 8.380 nan 0.000 0.424 251 E N 1.439 121.607 120.200 -0.052 0.000 2.031 251 E HA -0.038 4.313 4.350 0.001 0.000 0.193 251 E C 1.860 178.435 176.600 -0.042 0.000 0.994 251 E CA 1.433 57.801 56.400 -0.053 0.000 0.800 251 E CB -0.443 29.247 29.700 -0.016 0.000 0.752 251 E HN 0.298 nan 8.360 nan 0.000 0.447 252 A N 0.731 123.541 122.820 -0.017 0.000 1.908 252 A HA -0.129 4.191 4.320 0.001 0.000 0.218 252 A C 2.434 180.045 177.584 0.045 0.000 1.181 252 A CA 2.334 54.407 52.037 0.060 0.000 0.627 252 A CB -1.076 17.968 19.000 0.074 0.000 0.818 252 A HN 0.374 nan 8.150 nan 0.000 0.445 253 A N -0.292 122.531 122.820 0.006 0.000 1.978 253 A HA -0.179 4.141 4.320 0.001 0.000 0.220 253 A C 2.032 179.556 177.584 -0.100 0.000 1.170 253 A CA 1.797 53.829 52.037 -0.008 0.000 0.636 253 A CB -0.467 18.538 19.000 0.008 0.000 0.810 253 A HN 0.566 nan 8.150 nan 0.000 0.448 254 K N -1.638 118.611 120.400 -0.252 0.000 2.218 254 K HA -0.182 4.139 4.320 0.001 0.000 0.205 254 K C 0.272 176.518 176.600 -0.589 0.000 1.046 254 K CA 1.605 57.592 56.287 -0.501 0.000 0.933 254 K CB -0.258 31.738 32.500 -0.841 0.000 0.728 254 K HN 0.718 nan 8.250 nan 0.000 0.454 255 Y N 0.386 120.696 120.300 0.018 0.000 2.681 255 Y HA 0.139 4.690 4.550 0.001 0.000 0.267 255 Y C -0.443 175.460 175.900 0.006 0.000 1.166 255 Y CA -0.944 57.165 58.100 0.016 0.000 1.209 255 Y CB 0.057 38.530 38.460 0.021 0.000 1.161 255 Y HN 0.019 nan 8.280 nan 0.000 0.534 256 D N 0.842 121.289 120.400 0.078 0.000 2.723 256 D HA -0.191 4.450 4.640 0.001 0.000 0.236 256 D C -0.641 175.692 176.300 0.055 0.000 1.138 256 D CA 0.737 54.770 54.000 0.056 0.000 0.676 256 D CB -1.020 39.808 40.800 0.048 0.000 1.069 256 D HN 0.360 nan 8.370 nan 0.000 0.430 257 L N -0.115 121.152 121.223 0.072 0.000 2.322 257 L HA 0.365 4.706 4.340 0.001 0.000 0.281 257 L C 0.411 177.331 176.870 0.083 0.000 1.014 257 L CA -0.888 53.980 54.840 0.047 0.000 0.815 257 L CB 1.458 43.553 42.059 0.060 0.000 1.247 257 L HN -0.300 nan 8.230 nan 0.000 0.421 258 K N 3.372 123.817 120.400 0.076 0.000 2.300 258 K HA 0.323 4.643 4.320 0.001 0.000 0.264 258 K C -1.076 175.660 176.600 0.226 0.000 1.083 258 K CA -0.216 56.169 56.287 0.163 0.000 0.958 258 K CB 0.417 33.034 32.500 0.195 0.000 1.318 258 K HN 0.254 nan 8.250 nan 0.000 0.448 259 Y N 3.757 124.131 120.300 0.123 0.000 2.352 259 Y HA 0.511 5.061 4.550 0.001 0.000 0.339 259 Y C -0.931 175.083 175.900 0.191 0.000 0.992 259 Y CA -1.483 56.700 58.100 0.138 0.000 1.100 259 Y CB 0.956 39.454 38.460 0.064 0.000 1.192 259 Y HN 0.389 nan 8.280 nan 0.000 0.458 260 I N 6.358 126.772 120.570 -0.260 0.000 2.476 260 I HA 0.294 4.464 4.170 0.001 0.000 0.281 260 I C 0.485 176.362 176.117 -0.400 0.000 1.040 260 I CA -0.576 60.619 61.300 -0.175 0.000 1.094 260 I CB 0.983 38.918 38.000 -0.108 0.000 1.219 260 I HN 0.878 nan 8.210 nan 0.000 0.450 261 G N 6.771 115.445 108.800 -0.210 0.000 2.441 261 G HA2 0.499 4.459 3.960 0.001 0.000 0.243 261 G HA3 0.499 4.459 3.960 0.001 0.000 0.243 261 G C -0.231 174.646 174.900 -0.040 0.000 1.281 261 G CA -0.153 44.904 45.100 -0.072 0.000 0.854 261 G HN 0.497 nan 8.290 nan 0.000 0.560 262 L N 0.480 121.690 121.223 -0.022 0.000 2.235 262 L HA 0.418 4.759 4.340 0.001 0.000 0.260 262 L C 0.494 177.375 176.870 0.018 0.000 1.025 262 L CA -0.918 53.913 54.840 -0.015 0.000 0.836 262 L CB 1.967 44.010 42.059 -0.027 0.000 1.395 262 L HN 0.683 nan 8.230 nan 0.000 0.443 263 D N -1.249 119.160 120.400 0.014 0.000 2.360 263 D HA 0.109 4.750 4.640 0.001 0.000 0.210 263 D C 0.926 177.251 176.300 0.043 0.000 1.047 263 D CA -0.073 53.946 54.000 0.032 0.000 0.854 263 D CB 0.068 40.883 40.800 0.025 0.000 0.936 263 D HN 0.499 nan 8.370 nan 0.000 0.514 264 G N 1.064 109.891 108.800 0.044 0.000 2.593 264 G HA2 0.017 3.977 3.960 0.001 0.000 0.279 264 G HA3 0.017 3.977 3.960 0.001 0.000 0.279 264 G C 0.824 175.762 174.900 0.063 0.000 1.329 264 G CA 0.135 45.271 45.100 0.060 0.000 1.036 264 G HN 0.343 nan 8.290 nan 0.000 0.555 265 N N -1.872 116.867 118.700 0.065 0.000 2.166 265 N HA 0.072 4.812 4.740 0.001 0.000 0.213 265 N C 0.135 175.684 175.510 0.064 0.000 1.222 265 N CA -0.104 52.983 53.050 0.062 0.000 0.900 265 N CB 0.398 38.916 38.487 0.053 0.000 1.055 265 N HN 0.378 nan 8.380 nan 0.000 0.515 266 I N 1.605 122.216 120.570 0.067 0.000 2.315 266 I HA 0.469 4.639 4.170 0.001 0.000 0.291 266 I C 0.241 176.402 176.117 0.074 0.000 1.006 266 I CA -0.893 60.447 61.300 0.066 0.000 1.265 266 I CB 1.535 39.573 38.000 0.064 0.000 1.387 266 I HN 0.061 nan 8.210 nan 0.000 0.475 267 A N 6.089 128.958 122.820 0.081 0.000 2.279 267 A HA 0.719 5.040 4.320 0.001 0.000 0.303 267 A C -0.522 177.113 177.584 0.085 0.000 1.108 267 A CA -0.349 51.745 52.037 0.096 0.000 0.830 267 A CB 0.674 19.749 19.000 0.125 0.000 1.106 267 A HN 0.819 nan 8.150 nan 0.000 0.493 268 C N -0.493 118.855 119.300 0.079 0.000 2.779 268 C HA 0.838 5.299 4.460 0.001 0.000 0.314 268 C C -0.845 174.210 174.990 0.107 0.000 1.231 268 C CA -0.477 58.582 59.018 0.068 0.000 1.652 268 C CB 1.066 28.815 27.740 0.015 0.000 2.198 268 C HN 0.810 nan 8.230 nan 0.000 0.483 269 F N 1.495 121.367 119.950 -0.130 0.000 2.991 269 F HA 0.669 5.197 4.527 0.001 0.000 0.355 269 F C -1.174 174.533 175.800 -0.155 0.000 1.262 269 F CA -0.403 57.483 58.000 -0.190 0.000 1.127 269 F CB 0.565 39.397 39.000 -0.280 0.000 1.447 269 F HN 0.456 nan 8.300 nan 0.000 0.584 270 V N 4.391 124.246 119.914 -0.098 0.000 3.181 270 V HA 0.569 4.690 4.120 0.001 0.000 0.308 270 V C -1.218 174.791 176.094 -0.141 0.000 1.214 270 V CA -1.072 61.195 62.300 -0.055 0.000 1.053 270 V CB 2.572 34.340 31.823 -0.092 0.000 1.069 270 V HN 0.733 nan 8.190 nan 0.000 0.441 271 N N 1.236 119.904 118.700 -0.053 0.000 2.399 271 N HA 0.679 5.419 4.740 0.001 0.000 0.280 271 N C -0.324 175.168 175.510 -0.029 0.000 1.008 271 N CA 0.189 53.203 53.050 -0.060 0.000 0.894 271 N CB 1.977 40.459 38.487 -0.007 0.000 1.273 271 N HN 1.483 nan 8.380 nan 0.000 0.486 272 G N 0.272 109.044 108.800 -0.046 0.000 3.444 272 G HA2 0.248 4.209 3.960 0.001 0.000 0.685 272 G HA3 0.248 4.209 3.960 0.001 0.000 0.685 272 G C 0.556 175.453 174.900 -0.005 0.000 1.145 272 G CA -0.243 44.848 45.100 -0.015 0.000 0.973 272 G HN 0.885 nan 8.290 nan 0.000 0.525 273 A N 1.567 124.418 122.820 0.051 0.000 1.902 273 A HA 0.247 4.568 4.320 0.001 0.000 0.217 273 A C 2.812 180.499 177.584 0.172 0.000 1.181 273 A CA 2.737 54.877 52.037 0.170 0.000 0.623 273 A CB -0.771 18.357 19.000 0.212 0.000 0.818 273 A HN 2.278 nan 8.150 nan 0.000 0.443 274 G N -0.324 108.529 108.800 0.088 0.000 2.421 274 G HA2 -0.159 3.802 3.960 0.001 0.000 0.216 274 G HA3 -0.159 3.802 3.960 0.001 0.000 0.216 274 G C 1.483 176.423 174.900 0.066 0.000 1.171 274 G CA 1.195 46.337 45.100 0.069 0.000 0.775 274 G HN 0.452 nan 8.290 nan 0.000 0.543 275 L N 1.333 122.580 121.223 0.041 0.000 2.083 275 L HA 0.142 4.482 4.340 0.001 0.000 0.209 275 L C 3.097 179.992 176.870 0.041 0.000 1.083 275 L CA 1.937 56.800 54.840 0.039 0.000 0.752 275 L CB -0.652 41.429 42.059 0.036 0.000 0.899 275 L HN 0.254 nan 8.230 nan 0.000 0.433 276 A N -0.846 121.982 122.820 0.013 0.000 1.877 276 A HA -0.264 4.056 4.320 0.001 0.000 0.216 276 A C 2.312 179.972 177.584 0.127 0.000 1.186 276 A CA 2.239 54.240 52.037 -0.060 0.000 0.620 276 A CB -0.556 18.178 19.000 -0.443 0.000 0.822 276 A HN 0.486 nan 8.150 nan 0.000 0.443 277 M N -0.660 119.105 119.600 0.275 0.000 2.080 277 M HA -0.186 4.294 4.480 0.001 0.000 0.260 277 M C 2.551 178.926 176.300 0.126 0.000 1.068 277 M CA 1.590 57.032 55.300 0.237 0.000 1.109 277 M CB -0.441 32.251 32.600 0.153 0.000 1.342 277 M HN 0.494 nan 8.290 nan 0.000 0.405 278 A N -0.407 122.470 122.820 0.095 0.000 1.978 278 A HA -0.160 4.161 4.320 0.001 0.000 0.220 278 A C 2.120 179.751 177.584 0.078 0.000 1.170 278 A CA 2.245 54.327 52.037 0.075 0.000 0.636 278 A CB -1.081 17.955 19.000 0.061 0.000 0.810 278 A HN 0.504 nan 8.150 nan 0.000 0.448 279 T N -1.181 113.417 114.554 0.075 0.000 2.857 279 T HA -0.133 4.218 4.350 0.001 0.000 0.266 279 T C 1.868 176.615 174.700 0.079 0.000 1.048 279 T CA 1.380 63.521 62.100 0.069 0.000 1.139 279 T CB -0.566 68.332 68.868 0.050 0.000 0.874 279 T HN 0.580 nan 8.240 nan 0.000 0.455 280 C N 1.700 121.052 119.300 0.087 0.000 2.425 280 C HA -0.064 4.396 4.460 0.001 0.000 0.277 280 C C 2.568 177.623 174.990 0.108 0.000 1.280 280 C CA 0.371 59.443 59.018 0.090 0.000 1.744 280 C CB -0.917 26.880 27.740 0.094 0.000 1.989 280 C HN 0.543 nan 8.230 nan 0.000 0.491 281 D N 0.562 121.025 120.400 0.104 0.000 2.084 281 D HA -0.084 4.557 4.640 0.001 0.000 0.196 281 D C 1.910 178.311 176.300 0.169 0.000 0.985 281 D CA 0.888 54.968 54.000 0.134 0.000 0.826 281 D CB -0.581 40.279 40.800 0.100 0.000 0.978 281 D HN 0.431 nan 8.370 nan 0.000 0.456 282 I N 0.610 121.250 120.570 0.116 0.000 2.335 282 I HA -0.232 3.939 4.170 0.001 0.000 0.251 282 I C 2.064 178.238 176.117 0.094 0.000 1.129 282 I CA 0.804 62.160 61.300 0.094 0.000 1.402 282 I CB 0.089 38.130 38.000 0.069 0.000 1.069 282 I HN -0.039 nan 8.210 nan 0.000 0.424 283 I N -0.097 120.541 120.570 0.112 0.000 2.179 283 I HA -0.342 3.829 4.170 0.001 0.000 0.242 283 I C 2.318 178.520 176.117 0.141 0.000 1.088 283 I CA 1.518 62.883 61.300 0.108 0.000 1.357 283 I CB -0.404 37.663 38.000 0.111 0.000 1.051 283 I HN 0.262 nan 8.210 nan 0.000 0.409 284 F N 1.515 121.479 119.950 0.023 0.000 2.186 284 F HA -0.169 4.358 4.527 0.001 0.000 0.299 284 F C 2.121 177.931 175.800 0.017 0.000 1.090 284 F CA 1.526 59.538 58.000 0.019 0.000 1.307 284 F CB -0.316 38.695 39.000 0.019 0.000 1.019 284 F HN -0.103 nan 8.300 nan 0.000 0.489 285 L N 0.077 121.292 121.223 -0.012 0.000 2.191 285 L HA -0.205 4.135 4.340 0.001 0.000 0.212 285 L C 1.043 177.825 176.870 -0.146 0.000 1.103 285 L CA 1.044 55.810 54.840 -0.124 0.000 0.769 285 L CB -0.690 41.374 42.059 0.008 0.000 0.908 285 L HN 0.125 nan 8.230 nan 0.000 0.438 286 N N 0.555 119.203 118.700 -0.085 0.000 2.455 286 N HA 0.114 4.855 4.740 0.001 0.000 0.258 286 N C 1.009 176.469 175.510 -0.083 0.000 1.158 286 N CA 0.753 53.762 53.050 -0.067 0.000 0.893 286 N CB 0.816 39.291 38.487 -0.020 0.000 1.173 286 N HN 0.362 nan 8.380 nan 0.000 0.503 287 G N 0.116 108.820 108.800 -0.161 0.000 2.179 287 G HA2 -0.239 3.722 3.960 0.001 0.000 0.257 287 G HA3 -0.239 3.722 3.960 0.001 0.000 0.257 287 G C 0.446 175.314 174.900 -0.052 0.000 1.010 287 G CA 0.349 45.368 45.100 -0.134 0.000 0.736 287 G HN 0.564 nan 8.290 nan 0.000 0.513 288 G N -1.117 107.679 108.800 -0.008 0.000 2.552 288 G HA2 0.668 4.629 3.960 0.001 0.000 0.324 288 G HA3 0.668 4.629 3.960 0.001 0.000 0.324 288 G C -0.495 174.495 174.900 0.151 0.000 1.217 288 G CA -0.830 44.306 45.100 0.061 0.000 0.989 288 G HN 0.296 nan 8.290 nan 0.000 0.490 289 K N 1.910 122.394 120.400 0.139 0.000 2.559 289 K HA 0.307 4.628 4.320 0.001 0.000 0.249 289 K C -2.599 174.069 176.600 0.112 0.000 0.958 289 K CA -1.590 54.795 56.287 0.164 0.000 0.901 289 K CB 2.731 35.310 32.500 0.131 0.000 1.124 289 K HN 0.317 nan 8.250 nan 0.000 0.437 290 P HA -0.026 nan 4.420 nan 0.000 0.268 290 P C -0.157 177.176 177.300 0.055 0.000 1.205 290 P CA 0.106 63.251 63.100 0.075 0.000 0.771 290 P CB 1.423 33.164 31.700 0.068 0.000 0.858 291 A N 3.122 125.978 122.820 0.059 0.000 2.147 291 A HA 0.097 4.418 4.320 0.001 0.000 0.211 291 A C 0.827 178.436 177.584 0.042 0.000 1.160 291 A CA 0.564 52.639 52.037 0.064 0.000 0.781 291 A CB -0.372 18.682 19.000 0.091 0.000 0.842 291 A HN 0.815 nan 8.150 nan 0.000 0.475 292 N N -2.006 116.695 118.700 0.002 0.000 3.533 292 N HA 0.218 4.958 4.740 0.001 0.000 0.229 292 N C -1.464 174.005 175.510 -0.069 0.000 1.418 292 N CA -0.510 52.468 53.050 -0.121 0.000 0.880 292 N CB 0.471 38.799 38.487 -0.265 0.000 1.415 292 N HN 0.144 nan 8.380 nan 0.000 0.491 293 F N 0.935 120.699 119.950 -0.309 0.000 2.495 293 F HA 0.806 5.333 4.527 0.001 0.000 0.327 293 F C -1.667 173.983 175.800 -0.249 0.000 1.103 293 F CA -0.847 57.034 58.000 -0.199 0.000 0.949 293 F CB 1.261 40.161 39.000 -0.166 0.000 1.142 293 F HN 0.526 nan 8.300 nan 0.000 0.457 294 L N 5.902 126.630 121.223 -0.825 0.000 2.562 294 L HA 0.434 4.774 4.340 0.001 0.000 0.266 294 L C -2.159 174.264 176.870 -0.745 0.000 0.949 294 L CA -0.319 54.168 54.840 -0.588 0.000 0.879 294 L CB 1.569 43.497 42.059 -0.217 0.000 1.278 294 L HN 0.732 nan 8.230 nan 0.000 0.404 295 D N 4.325 124.329 120.400 -0.659 0.000 2.381 295 D HA 0.326 4.966 4.640 0.001 0.000 0.235 295 D C 0.722 176.859 176.300 -0.272 0.000 1.068 295 D CA -0.335 53.398 54.000 -0.445 0.000 0.832 295 D CB 1.263 41.888 40.800 -0.292 0.000 1.101 295 D HN 0.660 nan 8.370 nan 0.000 0.515 296 L N 3.111 124.158 121.223 -0.294 0.000 2.465 296 L HA 0.180 4.521 4.340 0.001 0.000 0.224 296 L C 1.592 178.380 176.870 -0.137 0.000 1.145 296 L CA 0.785 55.464 54.840 -0.269 0.000 0.834 296 L CB -0.994 40.850 42.059 -0.359 0.000 0.944 296 L HN 0.771 nan 8.230 nan 0.000 0.451 297 G N -0.308 108.433 108.800 -0.098 0.000 2.488 297 G HA2 -0.221 3.740 3.960 0.001 0.000 0.237 297 G HA3 -0.221 3.740 3.960 0.001 0.000 0.237 297 G C 0.485 175.364 174.900 -0.035 0.000 1.209 297 G CA -0.215 44.859 45.100 -0.043 0.000 0.929 297 G HN 0.266 nan 8.290 nan 0.000 0.578 298 G N -0.896 107.893 108.800 -0.018 0.000 2.831 298 G HA2 0.512 4.472 3.960 0.001 0.000 0.200 298 G HA3 0.512 4.472 3.960 0.001 0.000 0.200 298 G C 1.405 176.305 174.900 -0.000 0.000 1.130 298 G CA 1.144 46.241 45.100 -0.006 0.000 0.678 298 G HN 1.928 nan 8.290 nan 0.000 0.795 299 G N 1.276 110.076 108.800 0.000 0.000 3.356 299 G HA2 0.273 4.234 3.960 0.001 0.000 0.239 299 G HA3 0.273 4.234 3.960 0.001 0.000 0.239 299 G C 0.452 175.356 174.900 0.007 0.000 1.252 299 G CA -0.047 45.057 45.100 0.006 0.000 1.611 299 G HN 0.552 nan 8.290 nan 0.000 0.580 300 V N 0.742 120.657 119.914 0.002 0.000 2.596 300 V HA 0.032 4.153 4.120 0.001 0.000 0.260 300 V C 0.963 177.072 176.094 0.025 0.000 0.968 300 V CA 0.236 62.537 62.300 0.002 0.000 1.172 300 V CB -0.623 31.201 31.823 0.003 0.000 1.014 300 V HN 0.482 nan 8.190 nan 0.000 0.468 301 K N 4.651 125.067 120.400 0.026 0.000 2.126 301 K HA 0.239 4.560 4.320 0.001 0.000 0.257 301 K C 1.092 177.725 176.600 0.053 0.000 1.007 301 K CA -0.325 55.983 56.287 0.035 0.000 0.928 301 K CB 0.916 33.434 32.500 0.030 0.000 1.013 301 K HN 0.741 nan 8.250 nan 0.000 0.473 302 E N 0.518 120.751 120.200 0.055 0.000 2.085 302 E HA -0.172 4.178 4.350 0.001 0.000 0.194 302 E C 1.634 178.294 176.600 0.100 0.000 0.994 302 E CA 1.617 58.066 56.400 0.082 0.000 0.801 302 E CB 0.025 29.755 29.700 0.049 0.000 0.743 302 E HN 0.583 nan 8.360 nan 0.000 0.453 303 S N 0.511 116.238 115.700 0.044 0.000 2.440 303 S HA -0.191 4.279 4.470 0.001 0.000 0.238 303 S C 1.736 176.360 174.600 0.040 0.000 1.010 303 S CA 1.015 59.227 58.200 0.021 0.000 0.972 303 S CB -0.085 63.094 63.200 -0.035 0.000 0.774 303 S HN 0.280 nan 8.310 nan 0.000 0.501 304 Q N -0.297 119.529 119.800 0.043 0.000 2.339 304 Q HA 0.113 4.454 4.340 0.001 0.000 0.205 304 Q C 2.033 178.054 176.000 0.035 0.000 0.925 304 Q CA 0.489 56.294 55.803 0.004 0.000 0.898 304 Q CB 0.089 28.827 28.738 -0.001 0.000 1.013 304 Q HN 0.347 nan 8.270 nan 0.000 0.504 305 V N 0.204 120.209 119.914 0.150 0.000 2.548 305 V HA -0.243 3.877 4.120 0.001 0.000 0.249 305 V C 1.751 178.108 176.094 0.439 0.000 1.055 305 V CA 1.587 64.085 62.300 0.331 0.000 1.065 305 V CB -0.502 31.569 31.823 0.412 0.000 0.681 305 V HN 0.396 nan 8.190 nan 0.000 0.462 306 Y N 0.870 121.290 120.300 0.199 0.000 2.133 306 Y HA -0.196 4.355 4.550 0.001 0.000 0.287 306 Y C 2.712 178.677 175.900 0.107 0.000 1.134 306 Y CA 1.749 59.950 58.100 0.169 0.000 1.133 306 Y CB -0.104 38.377 38.460 0.034 0.000 0.987 306 Y HN 0.167 nan 8.280 nan 0.000 0.502 307 Q N 0.242 120.039 119.800 -0.005 0.000 2.079 307 Q HA -0.125 4.215 4.340 0.001 0.000 0.200 307 Q C 2.563 178.521 176.000 -0.070 0.000 0.974 307 Q CA 1.322 57.025 55.803 -0.167 0.000 0.840 307 Q CB -0.926 27.559 28.738 -0.423 0.000 0.898 307 Q HN 0.615 nan 8.270 nan 0.000 0.430 308 A N 0.510 123.309 122.820 -0.034 0.000 1.892 308 A HA -0.201 4.120 4.320 0.001 0.000 0.218 308 A C 1.939 179.547 177.584 0.039 0.000 1.188 308 A CA 1.529 53.529 52.037 -0.061 0.000 0.631 308 A CB -0.852 17.965 19.000 -0.305 0.000 0.822 308 A HN 0.260 nan 8.150 nan 0.000 0.447 309 F N -0.185 119.853 119.950 0.147 0.000 2.113 309 F HA -0.073 4.455 4.527 0.001 0.000 0.297 309 F C 2.242 177.976 175.800 -0.109 0.000 1.103 309 F CA 1.772 59.785 58.000 0.022 0.000 1.248 309 F CB -0.489 38.471 39.000 -0.068 0.000 0.999 309 F HN 0.210 nan 8.300 nan 0.000 0.475 310 K N 0.553 120.913 120.400 -0.067 0.000 2.160 310 K HA -0.185 4.135 4.320 0.001 0.000 0.206 310 K C 1.793 178.358 176.600 -0.058 0.000 1.047 310 K CA 1.415 57.601 56.287 -0.168 0.000 0.930 310 K CB -0.314 31.988 32.500 -0.331 0.000 0.720 310 K HN 0.297 nan 8.250 nan 0.000 0.450 311 L N 0.244 121.446 121.223 -0.036 0.000 2.341 311 L HA -0.036 4.305 4.340 0.001 0.000 0.214 311 L C 2.027 178.879 176.870 -0.030 0.000 1.115 311 L CA 0.363 55.166 54.840 -0.062 0.000 0.820 311 L CB -0.184 41.802 42.059 -0.121 0.000 0.944 311 L HN 0.199 nan 8.230 nan 0.000 0.452 312 L N -0.997 120.259 121.223 0.055 0.000 2.162 312 L HA -0.049 4.292 4.340 0.001 0.000 0.205 312 L C 2.547 179.470 176.870 0.088 0.000 1.086 312 L CA 0.911 55.816 54.840 0.109 0.000 0.778 312 L CB -0.691 41.467 42.059 0.166 0.000 0.928 312 L HN 0.174 nan 8.230 nan 0.000 0.446 313 T N 0.383 114.984 114.554 0.078 0.000 2.701 313 T HA -0.127 4.224 4.350 0.001 0.000 0.263 313 T C 2.046 176.761 174.700 0.026 0.000 1.040 313 T CA 1.267 63.395 62.100 0.048 0.000 1.147 313 T CB -0.300 68.581 68.868 0.021 0.000 0.865 313 T HN 0.380 nan 8.240 nan 0.000 0.426 314 A N 1.591 124.416 122.820 0.010 0.000 2.093 314 A HA -0.139 4.182 4.320 0.001 0.000 0.222 314 A C 1.304 178.895 177.584 0.012 0.000 1.162 314 A CA 1.034 53.073 52.037 0.003 0.000 0.655 314 A CB -0.644 18.350 19.000 -0.009 0.000 0.805 314 A HN 0.433 nan 8.150 nan 0.000 0.461 315 D N -0.108 120.305 120.400 0.023 0.000 2.338 315 D HA 0.118 4.758 4.640 0.001 0.000 0.255 315 D C -1.045 175.279 176.300 0.041 0.000 1.237 315 D CA -1.834 52.188 54.000 0.037 0.000 0.883 315 D CB 1.042 41.881 40.800 0.065 0.000 1.087 315 D HN 0.169 nan 8.370 nan 0.000 0.485 316 P HA -0.204 nan 4.420 nan 0.000 0.216 316 P C 0.858 178.179 177.300 0.036 0.000 1.154 316 P CA 1.200 64.318 63.100 0.031 0.000 0.865 316 P CB 0.352 32.068 31.700 0.027 0.000 0.789 317 K N -0.523 119.903 120.400 0.044 0.000 2.442 317 K HA 0.052 4.373 4.320 0.001 0.000 0.198 317 K C 0.627 177.259 176.600 0.054 0.000 1.042 317 K CA 0.179 56.495 56.287 0.048 0.000 0.958 317 K CB -0.168 32.365 32.500 0.055 0.000 0.766 317 K HN 0.077 nan 8.250 nan 0.000 0.474 318 V N 2.291 122.241 119.914 0.059 0.000 2.470 318 V HA -0.003 4.117 4.120 0.001 0.000 0.276 318 V C 0.753 176.877 176.094 0.050 0.000 1.040 318 V CA 0.501 62.840 62.300 0.064 0.000 1.008 318 V CB 1.073 32.943 31.823 0.079 0.000 0.990 318 V HN 0.232 nan 8.190 nan 0.000 0.477 319 E N 3.412 123.641 120.200 0.047 0.000 2.526 319 E HA 0.566 4.917 4.350 0.001 0.000 0.208 319 E C 0.145 176.766 176.600 0.034 0.000 0.997 319 E CA 0.298 56.720 56.400 0.036 0.000 0.961 319 E CB 1.217 30.936 29.700 0.033 0.000 1.030 319 E HN 0.790 nan 8.360 nan 0.000 0.483 320 A N 0.883 123.730 122.820 0.044 0.000 2.569 320 A HA 0.583 4.904 4.320 0.001 0.000 0.292 320 A C -1.815 175.803 177.584 0.056 0.000 1.032 320 A CA -0.710 51.351 52.037 0.041 0.000 0.669 320 A CB 0.850 19.870 19.000 0.033 0.000 1.290 320 A HN 0.092 nan 8.150 nan 0.000 0.422 321 I N 1.031 121.635 120.570 0.055 0.000 2.499 321 I HA 0.431 4.601 4.170 0.001 0.000 0.288 321 I C -0.883 175.263 176.117 0.048 0.000 1.048 321 I CA -0.413 60.929 61.300 0.070 0.000 1.062 321 I CB 1.956 40.023 38.000 0.111 0.000 1.238 321 I HN 0.616 nan 8.210 nan 0.000 0.426 322 L N 7.350 128.602 121.223 0.048 0.000 2.265 322 L HA 0.564 4.904 4.340 0.001 0.000 0.289 322 L C -0.985 175.907 176.870 0.037 0.000 1.033 322 L CA -0.605 54.258 54.840 0.038 0.000 0.814 322 L CB 1.334 43.421 42.059 0.047 0.000 1.203 322 L HN 0.329 nan 8.230 nan 0.000 0.423 323 V N 4.516 124.432 119.914 0.004 0.000 2.394 323 V HA 0.383 4.504 4.120 0.001 0.000 0.282 323 V C -0.368 175.759 176.094 0.054 0.000 1.031 323 V CA -0.573 61.724 62.300 -0.005 0.000 0.881 323 V CB 1.668 33.392 31.823 -0.166 0.000 0.982 323 V HN 0.742 nan 8.190 nan 0.000 0.451 324 N N 5.305 124.071 118.700 0.111 0.000 2.540 324 N HA 0.540 5.280 4.740 0.001 0.000 0.275 324 N C -1.369 174.212 175.510 0.119 0.000 1.053 324 N CA -0.276 52.830 53.050 0.092 0.000 0.876 324 N CB 1.027 39.562 38.487 0.080 0.000 1.284 324 N HN 0.577 nan 8.380 nan 0.000 0.518 325 I N 2.519 123.153 120.570 0.106 0.000 2.466 325 I HA 0.388 4.558 4.170 0.001 0.000 0.289 325 I C -1.038 175.135 176.117 0.094 0.000 1.026 325 I CA -0.962 60.409 61.300 0.118 0.000 1.078 325 I CB 1.620 39.695 38.000 0.124 0.000 1.249 325 I HN 0.377 nan 8.210 nan 0.000 0.429 326 F N 5.054 125.023 119.950 0.032 0.000 2.332 326 F HA 0.495 5.023 4.527 0.001 0.000 0.368 326 F C 1.110 176.925 175.800 0.025 0.000 1.110 326 F CA -0.483 57.533 58.000 0.026 0.000 1.087 326 F CB 1.425 40.437 39.000 0.020 0.000 1.235 326 F HN 0.554 nan 8.300 nan 0.000 0.470 327 G N 3.648 112.438 108.800 -0.017 0.000 2.453 327 G HA2 0.094 4.054 3.960 0.001 0.000 0.215 327 G HA3 0.094 4.054 3.960 0.001 0.000 0.215 327 G C 1.474 176.465 174.900 0.151 0.000 1.201 327 G CA 0.807 45.936 45.100 0.049 0.000 0.784 327 G HN 1.205 nan 8.290 nan 0.000 0.545 328 G N 1.505 110.430 108.800 0.209 0.000 2.752 328 G HA2 -0.513 3.447 3.960 0.001 0.000 0.349 328 G HA3 -0.513 3.447 3.960 0.001 0.000 0.349 328 G C 1.567 176.537 174.900 0.116 0.000 1.181 328 G CA 2.524 47.762 45.100 0.230 0.000 0.949 328 G HN 1.271 nan 8.290 nan 0.000 0.562 329 I N -0.099 120.530 120.570 0.098 0.000 2.224 329 I HA -0.133 4.038 4.170 0.001 0.000 0.223 329 I C 1.699 177.846 176.117 0.050 0.000 0.979 329 I CA 1.909 63.246 61.300 0.062 0.000 1.295 329 I CB -1.739 36.292 38.000 0.051 0.000 1.002 329 I HN 0.367 nan 8.210 nan 0.000 0.381 330 V N 2.185 122.128 119.914 0.047 0.000 3.096 330 V HA 0.009 4.130 4.120 0.001 0.000 0.306 330 V C -0.012 176.099 176.094 0.028 0.000 1.088 330 V CA 0.027 62.348 62.300 0.036 0.000 1.129 330 V CB 0.550 32.396 31.823 0.038 0.000 1.014 330 V HN 0.718 nan 8.190 nan 0.000 0.486 331 N N 1.116 119.827 118.700 0.020 0.000 2.419 331 N HA 0.194 4.935 4.740 0.001 0.000 0.277 331 N C 0.653 176.166 175.510 0.005 0.000 1.006 331 N CA -0.584 52.471 53.050 0.009 0.000 0.923 331 N CB 1.203 39.696 38.487 0.010 0.000 1.140 331 N HN 0.533 nan 8.380 nan 0.000 0.488 332 C N 1.834 121.128 119.300 -0.009 0.000 2.397 332 C HA -0.279 4.181 4.460 0.001 0.000 0.279 332 C C 2.726 177.713 174.990 -0.006 0.000 1.206 332 C CA 1.378 60.388 59.018 -0.013 0.000 1.818 332 C CB -1.874 25.843 27.740 -0.039 0.000 2.087 332 C HN 0.963 nan 8.230 nan 0.000 0.488 333 A N 0.231 123.048 122.820 -0.006 0.000 1.933 333 A HA -0.112 4.209 4.320 0.001 0.000 0.218 333 A C 2.007 179.593 177.584 0.003 0.000 1.175 333 A CA 1.688 53.721 52.037 -0.007 0.000 0.628 333 A CB -0.518 18.479 19.000 -0.006 0.000 0.814 333 A HN 0.637 nan 8.150 nan 0.000 0.444 334 I N 0.061 120.637 120.570 0.011 0.000 2.090 334 I HA -0.254 3.917 4.170 0.001 0.000 0.236 334 I C 2.274 178.410 176.117 0.032 0.000 1.064 334 I CA 1.146 62.458 61.300 0.020 0.000 1.324 334 I CB -0.421 37.593 38.000 0.023 0.000 1.044 334 I HN 0.242 nan 8.210 nan 0.000 0.399 335 I N 1.365 121.958 120.570 0.038 0.000 2.145 335 I HA -0.345 3.825 4.170 0.001 0.000 0.244 335 I C 2.883 179.035 176.117 0.058 0.000 1.075 335 I CA 2.024 63.360 61.300 0.060 0.000 1.332 335 I CB -1.665 36.369 38.000 0.057 0.000 1.033 335 I HN 0.251 nan 8.210 nan 0.000 0.410 336 A N 0.723 123.560 122.820 0.028 0.000 1.940 336 A HA -0.249 4.072 4.320 0.001 0.000 0.219 336 A C 2.175 179.766 177.584 0.012 0.000 1.176 336 A CA 2.223 54.267 52.037 0.012 0.000 0.631 336 A CB -1.104 17.890 19.000 -0.011 0.000 0.814 336 A HN 0.548 nan 8.150 nan 0.000 0.446 337 N N -0.650 118.059 118.700 0.015 0.000 2.106 337 N HA -0.066 4.674 4.740 0.001 0.000 0.188 337 N C 1.877 177.404 175.510 0.028 0.000 1.029 337 N CA 0.941 53.998 53.050 0.012 0.000 0.848 337 N CB -0.301 38.192 38.487 0.010 0.000 1.007 337 N HN 0.473 nan 8.380 nan 0.000 0.423 338 G N 0.933 109.767 108.800 0.056 0.000 2.422 338 G HA2 -0.192 3.768 3.960 0.001 0.000 0.218 338 G HA3 -0.192 3.768 3.960 0.001 0.000 0.218 338 G C 1.462 176.434 174.900 0.120 0.000 1.146 338 G CA 0.482 45.637 45.100 0.092 0.000 0.769 338 G HN 0.202 nan 8.290 nan 0.000 0.547 339 I N 1.442 122.079 120.570 0.111 0.000 2.226 339 I HA -0.182 3.988 4.170 0.001 0.000 0.245 339 I C 3.267 179.350 176.117 -0.056 0.000 1.100 339 I CA 1.774 63.137 61.300 0.105 0.000 1.374 339 I CB -0.412 37.639 38.000 0.084 0.000 1.057 339 I HN 0.347 nan 8.210 nan 0.000 0.413 340 T N -0.995 113.531 114.554 -0.046 0.000 2.737 340 T HA -0.249 4.101 4.350 0.001 0.000 0.265 340 T C 1.938 176.600 174.700 -0.064 0.000 1.038 340 T CA 1.429 63.483 62.100 -0.077 0.000 1.144 340 T CB -0.362 68.475 68.868 -0.051 0.000 0.866 340 T HN 0.249 nan 8.240 nan 0.000 0.434 341 K N 1.421 121.809 120.400 -0.019 0.000 2.032 341 K HA -0.036 4.285 4.320 0.001 0.000 0.209 341 K C 2.571 179.182 176.600 0.019 0.000 1.048 341 K CA 1.398 57.685 56.287 -0.001 0.000 0.927 341 K CB -0.679 31.831 32.500 0.017 0.000 0.712 341 K HN 0.455 nan 8.250 nan 0.000 0.441 342 A N 0.446 123.295 122.820 0.049 0.000 1.897 342 A HA -0.132 4.189 4.320 0.001 0.000 0.215 342 A C 2.390 179.936 177.584 -0.063 0.000 1.181 342 A CA 1.483 53.599 52.037 0.133 0.000 0.620 342 A CB -0.901 18.252 19.000 0.255 0.000 0.821 342 A HN 0.564 nan 8.150 nan 0.000 0.443 343 C N -0.817 118.315 119.300 -0.279 0.000 2.432 343 C HA -0.030 4.431 4.460 0.001 0.000 0.280 343 C C 2.888 177.770 174.990 -0.180 0.000 1.353 343 C CA 0.865 59.658 59.018 -0.374 0.000 1.766 343 C CB -1.324 26.131 27.740 -0.475 0.000 1.924 343 C HN 0.568 nan 8.230 nan 0.000 0.509 344 R N 0.931 121.367 120.500 -0.107 0.000 2.056 344 R HA -0.084 4.256 4.340 0.001 0.000 0.227 344 R C 2.019 178.305 176.300 -0.023 0.000 1.149 344 R CA 1.225 57.289 56.100 -0.060 0.000 0.937 344 R CB -0.506 29.769 30.300 -0.042 0.000 0.835 344 R HN 0.613 nan 8.270 nan 0.000 0.430 345 E N 0.767 120.979 120.200 0.019 0.000 2.396 345 E HA -0.160 4.191 4.350 0.001 0.000 0.200 345 E C 1.591 178.257 176.600 0.111 0.000 1.023 345 E CA 0.731 57.173 56.400 0.071 0.000 0.857 345 E CB 0.006 29.769 29.700 0.105 0.000 0.775 345 E HN 0.365 nan 8.360 nan 0.000 0.525 346 L N -0.328 120.923 121.223 0.046 0.000 2.638 346 L HA 0.113 4.453 4.340 0.001 0.000 0.232 346 L C 0.408 177.254 176.870 -0.040 0.000 1.099 346 L CA -0.035 54.802 54.840 -0.005 0.000 0.883 346 L CB 0.248 42.239 42.059 -0.113 0.000 1.136 346 L HN 0.019 nan 8.230 nan 0.000 0.492 347 E N 1.479 121.651 120.200 -0.048 0.000 2.360 347 E HA -0.232 4.119 4.350 0.001 0.000 0.238 347 E C 0.113 176.670 176.600 -0.070 0.000 1.186 347 E CA 0.029 56.398 56.400 -0.051 0.000 0.719 347 E CB -0.919 28.765 29.700 -0.027 0.000 1.236 347 E HN 0.259 nan 8.360 nan 0.000 0.386 348 L N 0.316 121.470 121.223 -0.116 0.000 2.640 348 L HA -0.074 4.266 4.340 0.001 0.000 0.280 348 L C 0.954 177.774 176.870 -0.084 0.000 1.229 348 L CA 1.503 56.267 54.840 -0.126 0.000 0.919 348 L CB 0.660 42.583 42.059 -0.226 0.000 1.168 348 L HN 0.205 nan 8.230 nan 0.000 0.496 349 K N 3.510 123.878 120.400 -0.054 0.000 2.374 349 K HA 0.284 4.604 4.320 0.001 0.000 0.202 349 K C -0.730 175.854 176.600 -0.027 0.000 1.040 349 K CA -0.061 56.203 56.287 -0.037 0.000 1.085 349 K CB 0.477 32.963 32.500 -0.024 0.000 0.873 349 K HN 0.584 nan 8.250 nan 0.000 0.539 350 V N 2.684 122.583 119.914 -0.025 0.000 2.612 350 V HA 0.414 4.534 4.120 0.001 0.000 0.301 350 V C -2.315 173.769 176.094 -0.016 0.000 1.046 350 V CA -2.497 59.798 62.300 -0.009 0.000 0.946 350 V CB 1.070 32.900 31.823 0.012 0.000 1.003 350 V HN 0.133 nan 8.190 nan 0.000 0.459 351 P HA 0.165 nan 4.420 nan 0.000 0.266 351 P C -0.995 176.302 177.300 -0.004 0.000 1.195 351 P CA -0.007 63.086 63.100 -0.011 0.000 0.768 351 P CB 1.179 32.877 31.700 -0.004 0.000 0.838 352 L N 4.745 125.958 121.223 -0.017 0.000 2.381 352 L HA 0.464 4.804 4.340 0.001 0.000 0.274 352 L C -1.222 175.641 176.870 -0.011 0.000 0.988 352 L CA -0.715 54.120 54.840 -0.008 0.000 0.824 352 L CB 2.076 44.113 42.059 -0.037 0.000 1.263 352 L HN 0.073 nan 8.230 nan 0.000 0.410 353 V N 5.744 125.658 119.914 0.001 0.000 2.384 353 V HA 0.579 4.699 4.120 0.001 0.000 0.287 353 V C -0.457 175.635 176.094 -0.003 0.000 1.020 353 V CA -0.617 61.682 62.300 -0.001 0.000 0.850 353 V CB 1.699 33.527 31.823 0.009 0.000 0.987 353 V HN 0.561 nan 8.190 nan 0.000 0.436 354 V N 5.591 125.499 119.914 -0.011 0.000 2.409 354 V HA 0.571 4.691 4.120 0.001 0.000 0.291 354 V C 0.021 176.110 176.094 -0.008 0.000 1.020 354 V CA -0.719 61.573 62.300 -0.013 0.000 0.848 354 V CB 1.803 33.612 31.823 -0.023 0.000 0.990 354 V HN 0.749 nan 8.190 nan 0.000 0.430 355 R N 5.655 126.157 120.500 0.003 0.000 2.288 355 R HA 0.566 4.907 4.340 0.001 0.000 0.326 355 R C -1.648 174.647 176.300 -0.008 0.000 0.959 355 R CA -0.483 55.618 56.100 0.001 0.000 0.834 355 R CB 0.968 31.279 30.300 0.019 0.000 1.157 355 R HN 0.718 nan 8.270 nan 0.000 0.470 356 L N 3.286 124.487 121.223 -0.036 0.000 2.333 356 L HA 0.474 4.814 4.340 0.001 0.000 0.280 356 L C -0.221 176.566 176.870 -0.140 0.000 1.004 356 L CA -0.782 54.018 54.840 -0.067 0.000 0.820 356 L CB 1.986 44.015 42.059 -0.050 0.000 1.247 356 L HN 0.516 nan 8.230 nan 0.000 0.416 357 E N 1.663 121.699 120.200 -0.274 0.000 2.393 357 E HA 0.836 5.187 4.350 0.001 0.000 0.273 357 E C -0.151 176.008 176.600 -0.734 0.000 0.918 357 E CA 0.274 56.386 56.400 -0.480 0.000 0.773 357 E CB 2.318 31.685 29.700 -0.556 0.000 1.275 357 E HN 0.640 nan 8.360 nan 0.000 0.451 358 G N 1.138 109.561 108.800 -0.629 0.000 2.130 358 G HA2 -0.048 3.913 3.960 0.001 0.000 0.151 358 G HA3 -0.048 3.913 3.960 0.001 0.000 0.151 358 G C -0.813 174.000 174.900 -0.146 0.000 1.173 358 G CA -0.163 44.697 45.100 -0.400 0.000 1.278 358 G HN 0.661 nan 8.290 nan 0.000 0.479 359 T N 1.641 116.152 114.554 -0.072 0.000 2.824 359 T HA 0.539 4.889 4.350 0.001 0.000 0.280 359 T C 0.575 175.262 174.700 -0.021 0.000 0.995 359 T CA 1.054 63.139 62.100 -0.026 0.000 1.009 359 T CB 1.304 70.174 68.868 0.003 0.000 0.955 359 T HN 1.628 nan 8.240 nan 0.000 0.452 360 N N 1.444 120.141 118.700 -0.004 0.000 2.776 360 N HA -0.192 4.548 4.740 0.001 0.000 0.250 360 N C 1.083 176.597 175.510 0.008 0.000 1.112 360 N CA 1.084 54.142 53.050 0.012 0.000 0.733 360 N CB -1.745 36.748 38.487 0.009 0.000 1.097 360 N HN 0.533 nan 8.380 nan 0.000 0.558 361 V N -2.474 117.436 119.914 -0.008 0.000 2.282 361 V HA -0.299 3.822 4.120 0.001 0.000 0.249 361 V C 2.202 178.301 176.094 0.009 0.000 1.057 361 V CA 2.676 64.964 62.300 -0.020 0.000 1.032 361 V CB -1.056 30.744 31.823 -0.038 0.000 0.645 361 V HN 0.606 nan 8.190 nan 0.000 0.447 362 H N 1.558 120.609 119.070 -0.031 0.000 2.251 362 H HA -0.216 4.340 4.556 0.001 0.000 0.294 362 H C 2.265 177.581 175.328 -0.020 0.000 1.078 362 H CA 2.794 58.828 56.048 -0.023 0.000 1.246 362 H CB -0.440 29.311 29.762 -0.018 0.000 1.358 362 H HN 0.634 nan 8.280 nan 0.000 0.488 363 E N 0.604 120.777 120.200 -0.044 0.000 2.070 363 E HA -0.183 4.168 4.350 0.001 0.000 0.197 363 E C 2.307 178.841 176.600 -0.110 0.000 1.004 363 E CA 1.766 58.111 56.400 -0.093 0.000 0.805 363 E CB -0.925 28.777 29.700 0.003 0.000 0.744 363 E HN 0.549 nan 8.360 nan 0.000 0.451 364 A N 0.318 123.097 122.820 -0.068 0.000 1.948 364 A HA -0.279 4.042 4.320 0.001 0.000 0.220 364 A C 2.129 179.665 177.584 -0.079 0.000 1.177 364 A CA 2.004 54.006 52.037 -0.059 0.000 0.636 364 A CB -0.663 18.313 19.000 -0.040 0.000 0.815 364 A HN 0.495 nan 8.150 nan 0.000 0.449 365 Q N -1.146 118.586 119.800 -0.114 0.000 2.432 365 Q HA -0.064 4.276 4.340 0.001 0.000 0.205 365 Q C 1.748 177.664 176.000 -0.140 0.000 0.945 365 Q CA 0.800 56.535 55.803 -0.113 0.000 0.924 365 Q CB -0.117 28.555 28.738 -0.109 0.000 1.016 365 Q HN 0.751 nan 8.270 nan 0.000 0.503 366 N N 1.405 119.995 118.700 -0.183 0.000 2.176 366 N HA -0.056 4.685 4.740 0.001 0.000 0.187 366 N C 1.550 177.003 175.510 -0.095 0.000 1.043 366 N CA 0.958 53.911 53.050 -0.162 0.000 0.851 366 N CB -0.120 38.249 38.487 -0.196 0.000 1.018 366 N HN 0.084 nan 8.380 nan 0.000 0.436 367 I N 0.779 121.302 120.570 -0.079 0.000 2.229 367 I HA -0.319 3.851 4.170 0.001 0.000 0.250 367 I C 2.070 178.155 176.117 -0.052 0.000 1.096 367 I CA 0.962 62.230 61.300 -0.053 0.000 1.358 367 I CB -0.262 37.714 38.000 -0.040 0.000 1.047 367 I HN 0.276 nan 8.210 nan 0.000 0.422 368 L N -0.413 120.774 121.223 -0.059 0.000 1.973 368 L HA -0.194 4.146 4.340 0.001 0.000 0.208 368 L C 2.580 179.416 176.870 -0.057 0.000 1.073 368 L CA 1.756 56.563 54.840 -0.055 0.000 0.746 368 L CB -0.988 41.039 42.059 -0.054 0.000 0.891 368 L HN 0.157 nan 8.230 nan 0.000 0.433 369 T N 0.007 114.523 114.554 -0.063 0.000 2.848 369 T HA -0.196 4.155 4.350 0.001 0.000 0.269 369 T C 0.600 175.270 174.700 -0.049 0.000 1.081 369 T CA 1.106 63.172 62.100 -0.057 0.000 1.125 369 T CB -0.638 68.189 68.868 -0.068 0.000 0.848 369 T HN 0.373 nan 8.240 nan 0.000 0.503 370 N N 0.896 119.566 118.700 -0.049 0.000 2.767 370 N HA 0.311 5.051 4.740 0.001 0.000 0.238 370 N C 0.619 176.105 175.510 -0.040 0.000 1.083 370 N CA -0.248 52.778 53.050 -0.040 0.000 0.964 370 N CB 0.820 39.285 38.487 -0.038 0.000 1.252 370 N HN 0.212 nan 8.380 nan 0.000 0.512 371 S N 0.255 115.930 115.700 -0.040 0.000 3.798 371 S HA 0.182 4.652 4.470 0.001 0.000 0.227 371 S C 1.177 175.752 174.600 -0.042 0.000 1.126 371 S CA 0.506 58.679 58.200 -0.044 0.000 1.030 371 S CB -0.200 62.968 63.200 -0.054 0.000 1.189 371 S HN 0.507 nan 8.310 nan 0.000 0.464 372 G N 2.166 110.941 108.800 -0.041 0.000 2.198 372 G HA2 -0.141 3.820 3.960 0.001 0.000 0.257 372 G HA3 -0.141 3.820 3.960 0.001 0.000 0.257 372 G C -0.259 174.615 174.900 -0.044 0.000 1.042 372 G CA 0.603 45.681 45.100 -0.037 0.000 0.791 372 G HN 0.808 nan 8.290 nan 0.000 0.502 373 L N -0.626 120.564 121.223 -0.054 0.000 2.341 373 L HA 0.552 4.892 4.340 0.001 0.000 0.267 373 L C -1.641 175.192 176.870 -0.062 0.000 1.009 373 L CA -2.617 52.183 54.840 -0.067 0.000 0.819 373 L CB 1.919 43.923 42.059 -0.092 0.000 1.323 373 L HN -0.108 nan 8.230 nan 0.000 0.425 374 P HA 0.127 nan 4.420 nan 0.000 0.235 374 P C -0.508 176.760 177.300 -0.054 0.000 1.670 374 P CA 0.568 63.639 63.100 -0.049 0.000 1.017 374 P CB -0.351 31.323 31.700 -0.042 0.000 1.945 375 I N 0.591 121.126 120.570 -0.057 0.000 2.441 375 I HA 0.341 4.511 4.170 0.001 0.000 0.295 375 I C 0.348 176.440 176.117 -0.041 0.000 0.994 375 I CA -0.359 60.907 61.300 -0.057 0.000 1.144 375 I CB 2.152 40.108 38.000 -0.072 0.000 1.314 375 I HN -0.081 nan 8.210 nan 0.000 0.445 376 T N 3.233 117.768 114.554 -0.032 0.000 2.893 376 T HA 0.307 4.658 4.350 0.001 0.000 0.293 376 T C -0.601 174.085 174.700 -0.023 0.000 1.027 376 T CA -0.574 61.511 62.100 -0.025 0.000 0.988 376 T CB 1.958 70.816 68.868 -0.017 0.000 1.043 376 T HN 0.474 nan 8.240 nan 0.000 0.461 377 S N 1.065 116.751 115.700 -0.023 0.000 2.489 377 S HA 0.770 5.240 4.470 0.001 0.000 0.291 377 S C -0.372 174.220 174.600 -0.013 0.000 1.151 377 S CA -0.606 57.581 58.200 -0.023 0.000 1.082 377 S CB 0.551 63.731 63.200 -0.032 0.000 1.019 377 S HN 0.920 nan 8.310 nan 0.000 0.492 378 A N 3.261 126.075 122.820 -0.009 0.000 2.340 378 A HA 0.646 4.966 4.320 0.001 0.000 0.331 378 A C 0.763 178.346 177.584 -0.001 0.000 1.140 378 A CA -0.643 51.394 52.037 -0.001 0.000 0.801 378 A CB 1.303 20.306 19.000 0.006 0.000 1.234 378 A HN 0.814 nan 8.150 nan 0.000 0.469 379 V N 0.831 120.748 119.914 0.005 0.000 2.725 379 V HA 0.123 4.244 4.120 0.001 0.000 0.247 379 V C 0.377 176.477 176.094 0.009 0.000 1.058 379 V CA 2.440 64.744 62.300 0.007 0.000 1.080 379 V CB -0.551 31.279 31.823 0.012 0.000 0.713 379 V HN 1.077 nan 8.190 nan 0.000 0.465 380 D N -2.961 117.448 120.400 0.016 0.000 2.652 380 D HA 0.204 4.845 4.640 0.001 0.000 0.285 380 D C 0.345 176.664 176.300 0.032 0.000 1.173 380 D CA -0.616 53.400 54.000 0.026 0.000 0.981 380 D CB 0.843 41.661 40.800 0.030 0.000 1.440 380 D HN -0.148 nan 8.370 nan 0.000 0.485 381 L N -0.042 121.208 121.223 0.045 0.000 2.141 381 L HA 0.058 4.398 4.340 0.001 0.000 0.209 381 L C 1.947 178.841 176.870 0.040 0.000 1.094 381 L CA 1.946 56.815 54.840 0.049 0.000 0.763 381 L CB -1.002 41.096 42.059 0.064 0.000 0.908 381 L HN 0.719 nan 8.230 nan 0.000 0.437 382 E N -0.752 119.469 120.200 0.035 0.000 2.107 382 E HA -0.236 4.115 4.350 0.001 0.000 0.191 382 E C 1.868 178.482 176.600 0.023 0.000 0.982 382 E CA 1.231 57.648 56.400 0.028 0.000 0.809 382 E CB -0.086 29.629 29.700 0.024 0.000 0.756 382 E HN 0.569 nan 8.360 nan 0.000 0.459 383 D N -0.189 120.224 120.400 0.021 0.000 2.097 383 D HA -0.133 4.508 4.640 0.001 0.000 0.195 383 D C 1.856 178.166 176.300 0.017 0.000 0.989 383 D CA 1.785 55.794 54.000 0.016 0.000 0.827 383 D CB -0.381 40.427 40.800 0.014 0.000 0.966 383 D HN 0.219 nan 8.370 nan 0.000 0.456 384 A N 0.805 123.638 122.820 0.021 0.000 1.873 384 A HA -0.100 4.220 4.320 0.001 0.000 0.218 384 A C 2.483 180.082 177.584 0.025 0.000 1.193 384 A CA 3.007 55.057 52.037 0.022 0.000 0.629 384 A CB -1.404 17.612 19.000 0.028 0.000 0.826 384 A HN 0.386 nan 8.150 nan 0.000 0.447 385 A N -0.651 122.187 122.820 0.030 0.000 1.902 385 A HA -0.173 4.147 4.320 0.001 0.000 0.217 385 A C 2.143 179.741 177.584 0.023 0.000 1.181 385 A CA 1.815 53.871 52.037 0.033 0.000 0.623 385 A CB -0.440 18.582 19.000 0.037 0.000 0.818 385 A HN 0.517 nan 8.150 nan 0.000 0.443 386 K N -0.075 120.335 120.400 0.017 0.000 2.057 386 K HA -0.135 4.186 4.320 0.001 0.000 0.207 386 K C 2.004 178.610 176.600 0.010 0.000 1.049 386 K CA 1.510 57.803 56.287 0.010 0.000 0.931 386 K CB -0.214 32.290 32.500 0.006 0.000 0.714 386 K HN 0.493 nan 8.250 nan 0.000 0.440 387 K N 0.493 120.899 120.400 0.011 0.000 2.057 387 K HA -0.076 4.245 4.320 0.001 0.000 0.206 387 K C 2.258 178.866 176.600 0.012 0.000 1.050 387 K CA 1.158 57.451 56.287 0.009 0.000 0.935 387 K CB -0.149 32.355 32.500 0.008 0.000 0.715 387 K HN 0.082 nan 8.250 nan 0.000 0.439 388 A N 1.323 124.154 122.820 0.018 0.000 1.933 388 A HA -0.105 4.215 4.320 0.001 0.000 0.218 388 A C 2.413 180.012 177.584 0.024 0.000 1.175 388 A CA 1.309 53.360 52.037 0.024 0.000 0.628 388 A CB -0.572 18.448 19.000 0.033 0.000 0.814 388 A HN 0.063 nan 8.150 nan 0.000 0.444 389 V N -0.190 119.737 119.914 0.022 0.000 2.307 389 V HA -0.203 3.917 4.120 0.001 0.000 0.245 389 V C 3.059 179.161 176.094 0.012 0.000 1.045 389 V CA 1.781 64.092 62.300 0.018 0.000 1.024 389 V CB -1.363 30.466 31.823 0.010 0.000 0.651 389 V HN 0.595 nan 8.190 nan 0.000 0.449 390 A N -0.094 122.732 122.820 0.009 0.000 1.917 390 A HA -0.271 4.050 4.320 0.001 0.000 0.219 390 A C 2.481 180.069 177.584 0.008 0.000 1.182 390 A CA 2.421 54.462 52.037 0.006 0.000 0.633 390 A CB -0.946 18.057 19.000 0.004 0.000 0.819 390 A HN 0.496 nan 8.150 nan 0.000 0.448 391 S N -0.942 114.764 115.700 0.010 0.000 2.407 391 S HA -0.174 4.296 4.470 0.001 0.000 0.235 391 S C 1.637 176.245 174.600 0.013 0.000 1.036 391 S CA 1.825 60.031 58.200 0.010 0.000 1.013 391 S CB -0.503 62.704 63.200 0.013 0.000 0.820 391 S HN 1.041 nan 8.310 nan 0.000 0.476 392 V N -1.876 118.048 119.914 0.016 0.000 3.483 392 V HA 0.299 4.419 4.120 0.001 0.000 0.301 392 V C 0.622 176.726 176.094 0.016 0.000 1.389 392 V CA -0.275 62.036 62.300 0.019 0.000 1.101 392 V CB -0.396 31.443 31.823 0.027 0.000 0.971 392 V HN 0.113 nan 8.190 nan 0.000 0.434 393 T N 0.000 114.561 114.554 0.012 0.000 3.816 393 T HA 0.000 4.350 4.350 0.001 0.000 0.228 393 T CA 0.000 62.105 62.100 0.009 0.000 1.349 393 T CB 0.000 68.871 68.868 0.006 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658