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 1smk_1_F DATA FIRST_RESID 44 DATA SEQUENCE GFKVAILGAA GGIGQPLAML MKMNPLVSVL HLYDVVNAPG VTADISHMDT DATA SEQUENCE GAVVRGFLGQ QQLEAALTGM DLIIVPAGVP RKPGMTRDDL FKINAGIVKT DATA SEQUENCE LCEGIAKCCP RAIVNLISNP VNSTVPIAAE VFKKAGTYDP KRLLGVTMLD DATA SEQUENCE VVRANTFVAE VLGLDPRDVD VPVVGGHAGV TILPLLSQVK PPSSFTQEEI DATA SEQUENCE SYLTDRIQNG GTEVVEAKAG AGSATLSMAY AAVKFADACL RGLRGDAGVI DATA SEQUENCE ECAFVSSQVT ELPFFASKVR LGRNGIEEVY SLGPLNEYER IGLEKAKKEL DATA SEQUENCE AGSIEKGVSF IRS 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 44 G HA2 0.000 nan 3.960 nan 0.000 0.244 44 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 44 G C 0.000 174.552 174.900 -0.580 0.000 0.946 44 G CA 0.000 44.916 45.100 -0.306 0.000 0.502 45 F N 0.048 119.978 119.950 -0.034 0.000 2.575 45 F HA 0.653 5.180 4.527 0.000 0.000 0.330 45 F C 0.527 176.294 175.800 -0.055 0.000 1.056 45 F CA -0.817 57.157 58.000 -0.044 0.000 0.964 45 F CB 2.311 41.284 39.000 -0.046 0.000 1.258 45 F HN 0.075 nan 8.300 nan 0.000 0.484 46 K N 1.577 122.045 120.400 0.113 0.000 2.240 46 K HA 0.645 4.965 4.320 0.000 0.000 0.271 46 K C -1.402 175.192 176.600 -0.010 0.000 1.018 46 K CA -0.626 55.655 56.287 -0.011 0.000 0.874 46 K CB 1.919 34.373 32.500 -0.077 0.000 1.098 46 K HN 0.296 nan 8.250 nan 0.000 0.458 47 V N 2.119 122.013 119.914 -0.034 0.000 2.487 47 V HA 0.503 4.623 4.120 0.000 0.000 0.298 47 V C -0.514 175.578 176.094 -0.003 0.000 1.028 47 V CA -0.920 61.375 62.300 -0.008 0.000 0.860 47 V CB 1.601 33.438 31.823 0.022 0.000 0.991 47 V HN 0.890 nan 8.190 nan 0.000 0.427 48 A N 6.211 129.042 122.820 0.018 0.000 2.303 48 A HA 0.856 5.176 4.320 0.000 0.000 0.320 48 A C -0.667 176.968 177.584 0.085 0.000 1.192 48 A CA -0.460 51.620 52.037 0.072 0.000 0.821 48 A CB 0.523 19.544 19.000 0.035 0.000 1.188 48 A HN 0.788 nan 8.150 nan 0.000 0.492 49 I N 3.602 124.250 120.570 0.129 0.000 2.330 49 I HA 0.227 4.397 4.170 0.000 0.000 0.289 49 I C -0.631 175.582 176.117 0.161 0.000 1.001 49 I CA -0.220 61.151 61.300 0.120 0.000 1.193 49 I CB 1.285 39.353 38.000 0.114 0.000 1.345 49 I HN 0.495 nan 8.210 nan 0.000 0.461 50 L N 6.650 127.955 121.223 0.137 0.000 2.260 50 L HA 0.485 4.825 4.340 0.000 0.000 0.289 50 L C 0.903 177.883 176.870 0.183 0.000 1.057 50 L CA -0.287 54.672 54.840 0.200 0.000 0.811 50 L CB 0.866 42.977 42.059 0.087 0.000 1.184 50 L HN 0.983 nan 8.230 nan 0.000 0.429 51 G N 2.376 111.307 108.800 0.219 0.000 2.215 51 G HA2 -0.186 3.774 3.960 0.000 0.000 0.198 51 G HA3 -0.186 3.774 3.960 0.000 0.000 0.198 51 G C 0.698 175.645 174.900 0.078 0.000 1.047 51 G CA -0.004 45.166 45.100 0.118 0.000 0.747 51 G HN 0.807 nan 8.290 nan 0.000 0.495 52 A N -0.647 122.224 122.820 0.086 0.000 2.168 52 A HA 0.544 4.864 4.320 0.000 0.000 0.215 52 A C 2.416 180.021 177.584 0.034 0.000 1.152 52 A CA 1.926 54.003 52.037 0.067 0.000 0.716 52 A CB -0.153 18.901 19.000 0.090 0.000 0.794 52 A HN 1.818 nan 8.150 nan 0.000 0.465 53 A N -0.529 122.299 122.820 0.013 0.000 2.238 53 A HA 0.486 4.806 4.320 0.000 0.000 0.210 53 A C 1.451 179.036 177.584 0.002 0.000 1.179 53 A CA 0.664 52.699 52.037 -0.003 0.000 0.827 53 A CB -0.603 18.381 19.000 -0.027 0.000 0.856 53 A HN 0.606 nan 8.150 nan 0.000 0.488 54 G N -1.453 107.354 108.800 0.012 0.000 2.611 54 G HA2 0.369 4.329 3.960 0.000 0.000 0.273 54 G HA3 0.369 4.329 3.960 0.000 0.000 0.273 54 G C 1.127 176.036 174.900 0.014 0.000 1.305 54 G CA 0.063 45.169 45.100 0.012 0.000 1.010 54 G HN 0.402 nan 8.290 nan 0.000 0.509 55 G N -0.953 107.855 108.800 0.013 0.000 2.422 55 G HA2 -0.135 3.825 3.960 0.000 0.000 0.218 55 G HA3 -0.135 3.825 3.960 0.000 0.000 0.218 55 G C 1.565 176.479 174.900 0.023 0.000 1.146 55 G CA 0.869 45.978 45.100 0.015 0.000 0.769 55 G HN 0.447 nan 8.290 nan 0.000 0.547 56 I N 0.600 121.186 120.570 0.026 0.000 2.731 56 I HA 0.104 4.274 4.170 0.000 0.000 0.260 56 I C 3.024 179.165 176.117 0.039 0.000 1.138 56 I CA 0.574 61.895 61.300 0.034 0.000 1.461 56 I CB -0.268 37.752 38.000 0.034 0.000 1.128 56 I HN 0.203 nan 8.210 nan 0.000 0.438 57 G N 0.530 109.352 108.800 0.037 0.000 2.476 57 G HA2 -0.288 3.672 3.960 0.000 0.000 0.218 57 G HA3 -0.288 3.672 3.960 0.000 0.000 0.218 57 G C 1.549 176.474 174.900 0.043 0.000 1.164 57 G CA 0.733 45.860 45.100 0.044 0.000 0.768 57 G HN 0.369 nan 8.290 nan 0.000 0.560 58 Q N 0.436 120.256 119.800 0.033 0.000 2.020 58 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 58 Q C 0.267 176.288 176.000 0.035 0.000 0.982 58 Q CA 1.834 57.655 55.803 0.030 0.000 0.838 58 Q CB -0.642 28.107 28.738 0.018 0.000 0.899 58 Q HN 0.398 nan 8.270 nan 0.000 0.423 59 P HA -0.182 nan 4.420 nan 0.000 0.215 59 P C 1.336 178.668 177.300 0.053 0.000 1.153 59 P CA 0.882 64.009 63.100 0.045 0.000 0.853 59 P CB -0.087 31.643 31.700 0.050 0.000 0.788 60 L N 0.156 121.411 121.223 0.054 0.000 2.012 60 L HA -0.149 4.191 4.340 0.000 0.000 0.210 60 L C 2.148 179.050 176.870 0.054 0.000 1.073 60 L CA 2.264 57.137 54.840 0.055 0.000 0.748 60 L CB -1.798 40.293 42.059 0.053 0.000 0.891 60 L HN -0.091 nan 8.230 nan 0.000 0.431 61 A N -0.482 122.370 122.820 0.054 0.000 1.902 61 A HA -0.270 4.050 4.320 0.000 0.000 0.217 61 A C 2.450 180.065 177.584 0.052 0.000 1.181 61 A CA 2.156 54.228 52.037 0.058 0.000 0.623 61 A CB -0.713 18.322 19.000 0.059 0.000 0.818 61 A HN 0.639 nan 8.150 nan 0.000 0.443 62 M N -0.483 119.145 119.600 0.046 0.000 2.080 62 M HA -0.136 4.344 4.480 0.000 0.000 0.260 62 M C 1.908 178.237 176.300 0.048 0.000 1.068 62 M CA 1.801 57.127 55.300 0.044 0.000 1.109 62 M CB -0.300 32.324 32.600 0.039 0.000 1.342 62 M HN 0.411 nan 8.290 nan 0.000 0.405 63 L N -0.133 121.121 121.223 0.052 0.000 2.083 63 L HA -0.225 4.115 4.340 0.000 0.000 0.209 63 L C 2.563 179.460 176.870 0.044 0.000 1.083 63 L CA 0.825 55.697 54.840 0.053 0.000 0.752 63 L CB -0.592 41.503 42.059 0.061 0.000 0.899 63 L HN 0.408 nan 8.230 nan 0.000 0.433 64 M N -0.344 119.282 119.600 0.044 0.000 2.296 64 M HA -0.161 4.319 4.480 0.000 0.000 0.265 64 M C 2.177 178.504 176.300 0.046 0.000 1.064 64 M CA 1.348 56.673 55.300 0.041 0.000 1.109 64 M CB -0.855 31.773 32.600 0.046 0.000 1.396 64 M HN 0.039 nan 8.290 nan 0.000 0.430 65 K N 0.545 120.975 120.400 0.050 0.000 2.283 65 K HA 0.007 4.327 4.320 0.000 0.000 0.202 65 K C 1.635 178.263 176.600 0.046 0.000 1.048 65 K CA 1.138 57.456 56.287 0.051 0.000 0.948 65 K CB -0.120 32.411 32.500 0.052 0.000 0.742 65 K HN 0.319 nan 8.250 nan 0.000 0.458 66 M N 0.151 119.777 119.600 0.043 0.000 2.514 66 M HA 0.034 4.514 4.480 0.000 0.000 0.258 66 M C 0.425 176.747 176.300 0.036 0.000 1.119 66 M CA -0.036 55.288 55.300 0.040 0.000 1.111 66 M CB 0.023 32.648 32.600 0.041 0.000 1.390 66 M HN -0.013 nan 8.290 nan 0.000 0.475 67 N N 2.903 121.624 118.700 0.035 0.000 2.416 67 N HA 0.033 4.773 4.740 0.000 0.000 0.265 67 N C -1.790 173.744 175.510 0.039 0.000 1.195 67 N CA -1.029 52.040 53.050 0.031 0.000 0.943 67 N CB 1.048 39.549 38.487 0.023 0.000 1.115 67 N HN 0.056 nan 8.380 nan 0.000 0.481 68 P HA -0.142 nan 4.420 nan 0.000 0.221 68 P C 1.126 178.460 177.300 0.056 0.000 1.145 68 P CA 0.695 63.819 63.100 0.039 0.000 0.795 68 P CB 0.449 32.168 31.700 0.032 0.000 0.775 69 L N -0.885 120.384 121.223 0.077 0.000 2.610 69 L HA 0.027 4.367 4.340 0.000 0.000 0.232 69 L C 0.945 177.923 176.870 0.180 0.000 1.149 69 L CA 0.544 55.474 54.840 0.150 0.000 0.872 69 L CB -0.692 41.464 42.059 0.162 0.000 0.992 69 L HN -0.235 nan 8.230 nan 0.000 0.447 70 V N -0.356 119.620 119.914 0.102 0.000 2.364 70 V HA 0.193 4.313 4.120 0.000 0.000 0.272 70 V C 1.261 177.386 176.094 0.051 0.000 1.036 70 V CA 0.331 62.684 62.300 0.088 0.000 0.880 70 V CB 1.033 32.894 31.823 0.062 0.000 0.991 70 V HN 0.386 nan 8.190 nan 0.000 0.460 71 S N 4.533 120.250 115.700 0.029 0.000 2.371 71 S HA 0.096 4.566 4.470 0.000 0.000 0.219 71 S C 0.705 175.307 174.600 0.004 0.000 1.040 71 S CA 0.777 58.975 58.200 -0.004 0.000 0.958 71 S CB 0.279 63.449 63.200 -0.049 0.000 0.860 71 S HN 1.009 nan 8.310 nan 0.000 0.487 72 V N -0.117 119.790 119.914 -0.012 0.000 2.604 72 V HA 0.865 4.985 4.120 0.000 0.000 0.305 72 V C -1.095 174.974 176.094 -0.040 0.000 1.043 72 V CA -1.151 61.136 62.300 -0.022 0.000 0.888 72 V CB 1.509 33.288 31.823 -0.074 0.000 0.995 72 V HN 0.409 nan 8.190 nan 0.000 0.429 73 L N 4.603 125.849 121.223 0.039 0.000 2.381 73 L HA 0.667 5.007 4.340 0.000 0.000 0.274 73 L C -0.705 176.331 176.870 0.277 0.000 0.988 73 L CA -0.087 54.806 54.840 0.088 0.000 0.824 73 L CB 1.550 43.670 42.059 0.102 0.000 1.263 73 L HN 0.893 nan 8.230 nan 0.000 0.410 74 H N 5.664 124.838 119.070 0.172 0.000 2.481 74 H HA 0.538 5.094 4.556 0.000 0.000 0.333 74 H C -0.998 174.485 175.328 0.259 0.000 1.066 74 H CA -0.970 55.256 56.048 0.296 0.000 1.209 74 H CB 1.721 31.576 29.762 0.155 0.000 1.445 74 H HN 0.461 nan 8.280 nan 0.000 0.488 75 L N 4.777 126.261 121.223 0.435 0.000 2.276 75 L HA 0.256 4.596 4.340 0.000 0.000 0.286 75 L C -0.903 176.172 176.870 0.343 0.000 1.024 75 L CA -0.679 54.334 54.840 0.289 0.000 0.826 75 L CB 0.507 42.665 42.059 0.165 0.000 1.211 75 L HN 0.543 nan 8.230 nan 0.000 0.422 76 Y N 3.715 124.127 120.300 0.188 0.000 2.457 76 Y HA 0.668 5.219 4.550 0.000 0.000 0.333 76 Y C -0.558 175.399 175.900 0.095 0.000 1.119 76 Y CA -0.221 57.974 58.100 0.159 0.000 1.143 76 Y CB 1.632 40.144 38.460 0.087 0.000 1.230 76 Y HN 0.552 nan 8.280 nan 0.000 0.469 77 D N 1.506 121.280 120.400 -1.043 0.000 2.926 77 D HA 0.047 4.687 4.640 0.000 0.000 0.272 77 D C -0.168 175.751 176.300 -0.636 0.000 1.172 77 D CA -0.057 53.595 54.000 -0.580 0.000 0.731 77 D CB 1.372 42.056 40.800 -0.193 0.000 1.282 77 D HN 0.510 nan 8.370 nan 0.000 0.430 78 V N -0.480 119.269 119.914 -0.275 0.000 3.461 78 V HA 0.280 4.400 4.120 0.000 0.000 0.267 78 V C 0.846 176.871 176.094 -0.116 0.000 1.186 78 V CA 1.081 63.286 62.300 -0.158 0.000 1.154 78 V CB -0.479 31.325 31.823 -0.031 0.000 0.802 78 V HN 0.450 nan 8.190 nan 0.000 0.474 79 V N -3.994 115.850 119.914 -0.116 0.000 3.147 79 V HA 0.585 4.705 4.120 0.000 0.000 0.306 79 V C 0.187 176.234 176.094 -0.079 0.000 1.209 79 V CA -0.376 61.877 62.300 -0.080 0.000 1.023 79 V CB 1.583 33.377 31.823 -0.048 0.000 1.059 79 V HN 0.199 nan 8.190 nan 0.000 0.435 80 N N 0.319 118.981 118.700 -0.063 0.000 2.717 80 N HA -0.310 4.430 4.740 0.000 0.000 0.248 80 N C 1.360 176.833 175.510 -0.061 0.000 1.099 80 N CA 1.744 54.761 53.050 -0.055 0.000 0.843 80 N CB -1.074 37.389 38.487 -0.040 0.000 1.155 80 N HN 1.467 nan 8.380 nan 0.000 0.580 81 A N 0.504 123.274 122.820 -0.083 0.000 1.908 81 A HA -0.090 4.230 4.320 0.000 0.000 0.218 81 A C -0.112 177.431 177.584 -0.068 0.000 1.181 81 A CA 1.897 53.888 52.037 -0.076 0.000 0.627 81 A CB -1.155 17.779 19.000 -0.110 0.000 0.818 81 A HN 0.327 nan 8.150 nan 0.000 0.445 82 P HA -0.073 nan 4.420 nan 0.000 0.217 82 P C 1.733 178.991 177.300 -0.071 0.000 1.150 82 P CA 1.630 64.680 63.100 -0.084 0.000 0.832 82 P CB -0.290 31.360 31.700 -0.083 0.000 0.787 83 G N -0.258 108.505 108.800 -0.061 0.000 2.414 83 G HA2 -0.216 3.745 3.960 0.000 0.000 0.215 83 G HA3 -0.216 3.745 3.960 0.000 0.000 0.215 83 G C 1.621 176.482 174.900 -0.065 0.000 1.188 83 G CA 0.740 45.804 45.100 -0.060 0.000 0.783 83 G HN 0.118 nan 8.290 nan 0.000 0.537 84 V N 1.123 121.007 119.914 -0.049 0.000 2.287 84 V HA -0.214 3.906 4.120 0.000 0.000 0.248 84 V C 3.176 179.246 176.094 -0.041 0.000 1.053 84 V CA 2.440 64.717 62.300 -0.038 0.000 1.027 84 V CB -1.117 30.695 31.823 -0.017 0.000 0.646 84 V HN 0.397 nan 8.190 nan 0.000 0.447 85 T N 0.379 114.910 114.554 -0.038 0.000 2.720 85 T HA -0.194 4.156 4.350 0.000 0.000 0.268 85 T C 2.044 176.708 174.700 -0.059 0.000 1.037 85 T CA 1.702 63.783 62.100 -0.032 0.000 1.144 85 T CB -0.461 68.379 68.868 -0.046 0.000 0.864 85 T HN 0.590 nan 8.240 nan 0.000 0.444 86 A N 1.676 124.441 122.820 -0.092 0.000 1.877 86 A HA -0.157 4.164 4.320 0.000 0.000 0.216 86 A C 2.209 179.615 177.584 -0.297 0.000 1.186 86 A CA 1.853 53.802 52.037 -0.147 0.000 0.620 86 A CB -0.792 18.129 19.000 -0.131 0.000 0.822 86 A HN 0.448 nan 8.150 nan 0.000 0.443 87 D N 0.268 120.530 120.400 -0.231 0.000 2.092 87 D HA -0.156 4.484 4.640 0.000 0.000 0.193 87 D C 1.790 177.990 176.300 -0.167 0.000 0.994 87 D CA 1.581 55.439 54.000 -0.236 0.000 0.828 87 D CB -0.292 40.438 40.800 -0.116 0.000 0.963 87 D HN 0.468 nan 8.370 nan 0.000 0.450 88 I N 0.760 121.283 120.570 -0.078 0.000 2.394 88 I HA -0.238 3.933 4.170 0.000 0.000 0.251 88 I C 2.490 178.619 176.117 0.020 0.000 1.136 88 I CA 1.052 62.344 61.300 -0.012 0.000 1.425 88 I CB -0.318 37.690 38.000 0.013 0.000 1.079 88 I HN 0.077 nan 8.210 nan 0.000 0.425 89 S N 0.070 115.775 115.700 0.008 0.000 2.402 89 S HA -0.286 4.184 4.470 0.000 0.000 0.233 89 S C 1.794 176.506 174.600 0.186 0.000 1.030 89 S CA 1.411 59.661 58.200 0.083 0.000 1.003 89 S CB -1.005 62.247 63.200 0.086 0.000 0.813 89 S HN 0.568 nan 8.310 nan 0.000 0.477 90 H N 0.447 119.525 119.070 0.013 0.000 2.491 90 H HA 0.194 4.750 4.556 0.000 0.000 0.290 90 H C 0.430 175.767 175.328 0.014 0.000 1.050 90 H CA 0.296 56.351 56.048 0.011 0.000 1.309 90 H CB -0.159 29.608 29.762 0.008 0.000 1.392 90 H HN 0.427 nan 8.280 nan 0.000 0.554 91 M N 2.371 122.055 119.600 0.139 0.000 2.248 91 M HA -0.058 4.422 4.480 0.000 0.000 0.345 91 M C 0.007 176.346 176.300 0.065 0.000 1.243 91 M CA -0.037 55.313 55.300 0.084 0.000 1.090 91 M CB 0.536 33.174 32.600 0.064 0.000 1.683 91 M HN 0.155 nan 8.290 nan 0.000 0.450 92 D N 2.262 122.691 120.400 0.048 0.000 2.631 92 D HA 0.114 4.754 4.640 0.000 0.000 0.227 92 D C -0.177 176.142 176.300 0.032 0.000 1.146 92 D CA -0.387 53.634 54.000 0.034 0.000 1.009 92 D CB -0.400 40.414 40.800 0.024 0.000 1.057 92 D HN 0.597 nan 8.370 nan 0.000 0.509 93 T N -4.211 110.364 114.554 0.036 0.000 2.858 93 T HA 0.586 4.936 4.350 0.000 0.000 0.285 93 T C 1.398 176.116 174.700 0.031 0.000 1.052 93 T CA -0.485 61.635 62.100 0.033 0.000 1.009 93 T CB 1.373 70.263 68.868 0.037 0.000 1.241 93 T HN 0.038 nan 8.240 nan 0.000 0.542 94 G N 0.416 109.233 108.800 0.028 0.000 2.421 94 G HA2 0.251 4.211 3.960 0.000 0.000 0.216 94 G HA3 0.251 4.211 3.960 0.000 0.000 0.216 94 G C 0.873 175.790 174.900 0.028 0.000 1.171 94 G CA 0.359 45.474 45.100 0.024 0.000 0.775 94 G HN 1.284 nan 8.290 nan 0.000 0.543 95 A N -0.161 122.680 122.820 0.035 0.000 2.565 95 A HA 0.436 4.756 4.320 0.000 0.000 0.237 95 A C 0.070 177.684 177.584 0.050 0.000 1.053 95 A CA -0.054 52.008 52.037 0.041 0.000 0.755 95 A CB 0.370 19.399 19.000 0.049 0.000 0.980 95 A HN 0.405 nan 8.150 nan 0.000 0.506 96 V N 3.716 123.663 119.914 0.056 0.000 2.439 96 V HA 0.396 4.517 4.120 0.000 0.000 0.282 96 V C 0.381 176.537 176.094 0.104 0.000 1.039 96 V CA -0.529 61.814 62.300 0.071 0.000 0.913 96 V CB 1.228 33.093 31.823 0.070 0.000 0.983 96 V HN 0.720 nan 8.190 nan 0.000 0.460 97 V N 6.588 126.566 119.914 0.106 0.000 2.547 97 V HA 0.666 4.786 4.120 0.000 0.000 0.299 97 V C -0.174 176.000 176.094 0.133 0.000 1.040 97 V CA -0.517 61.864 62.300 0.136 0.000 0.913 97 V CB 1.739 33.620 31.823 0.096 0.000 0.992 97 V HN 0.945 nan 8.190 nan 0.000 0.449 98 R N 3.640 124.260 120.500 0.201 0.000 2.564 98 R HA 0.573 4.913 4.340 0.000 0.000 0.284 98 R C -0.326 175.928 176.300 -0.077 0.000 1.031 98 R CA -0.494 55.617 56.100 0.018 0.000 0.904 98 R CB 2.167 32.491 30.300 0.040 0.000 1.199 98 R HN 0.894 nan 8.270 nan 0.000 0.443 99 G N 2.184 110.792 108.800 -0.321 0.000 2.389 99 G HA2 0.643 4.603 3.960 0.000 0.000 0.317 99 G HA3 0.643 4.603 3.960 0.000 0.000 0.317 99 G C -1.062 173.475 174.900 -0.603 0.000 1.137 99 G CA -0.234 44.724 45.100 -0.237 0.000 0.870 99 G HN 0.308 nan 8.290 nan 0.000 0.496 100 F N 0.564 120.484 119.950 -0.050 0.000 2.547 100 F HA 0.515 5.042 4.527 0.000 0.000 0.316 100 F C -0.352 175.351 175.800 -0.162 0.000 1.121 100 F CA -0.967 57.013 58.000 -0.034 0.000 0.911 100 F CB 2.478 41.537 39.000 0.097 0.000 1.179 100 F HN 0.366 nan 8.300 nan 0.000 0.443 101 L N 2.811 124.027 121.223 -0.011 0.000 2.362 101 L HA 0.948 5.288 4.340 0.000 0.000 0.275 101 L C -0.098 176.733 176.870 -0.064 0.000 0.998 101 L CA -0.053 54.699 54.840 -0.147 0.000 0.820 101 L CB 1.465 43.459 42.059 -0.107 0.000 1.270 101 L HN 0.858 nan 8.230 nan 0.000 0.415 102 G N 3.578 112.298 108.800 -0.134 0.000 2.716 102 G HA2 -0.229 3.731 3.960 0.000 0.000 0.686 102 G HA3 -0.229 3.731 3.960 0.000 0.000 0.686 102 G C 0.072 175.116 174.900 0.241 0.000 1.337 102 G CA 0.272 45.397 45.100 0.041 0.000 0.829 102 G HN 1.030 nan 8.290 nan 0.000 0.599 103 Q N 0.327 120.258 119.800 0.218 0.000 2.197 103 Q HA -0.218 4.122 4.340 0.000 0.000 0.207 103 Q C 2.737 178.828 176.000 0.152 0.000 0.984 103 Q CA 3.072 58.997 55.803 0.203 0.000 0.869 103 Q CB -0.131 28.676 28.738 0.115 0.000 0.906 103 Q HN 0.840 nan 8.270 nan 0.000 0.426 104 Q N -0.623 119.252 119.800 0.126 0.000 2.436 104 Q HA -0.139 4.201 4.340 0.000 0.000 0.209 104 Q C 0.831 176.907 176.000 0.126 0.000 0.965 104 Q CA 1.216 57.078 55.803 0.098 0.000 0.910 104 Q CB -0.014 28.767 28.738 0.071 0.000 0.980 104 Q HN 0.587 nan 8.270 nan 0.000 0.491 105 Q N -0.023 119.898 119.800 0.201 0.000 2.219 105 Q HA 0.174 4.514 4.340 0.000 0.000 0.209 105 Q C 1.401 177.568 176.000 0.278 0.000 0.854 105 Q CA -0.291 55.668 55.803 0.261 0.000 0.960 105 Q CB 0.435 29.356 28.738 0.305 0.000 1.116 105 Q HN 0.169 nan 8.270 nan 0.000 0.500 106 L N 1.190 122.524 121.223 0.186 0.000 2.093 106 L HA -0.159 4.181 4.340 0.000 0.000 0.208 106 L C 2.173 178.945 176.870 -0.162 0.000 1.085 106 L CA 1.917 56.682 54.840 -0.125 0.000 0.755 106 L CB -0.146 41.735 42.059 -0.297 0.000 0.904 106 L HN 0.224 nan 8.230 nan 0.000 0.435 107 E N -0.488 119.672 120.200 -0.067 0.000 2.051 107 E HA -0.254 4.096 4.350 0.000 0.000 0.192 107 E C 2.096 178.643 176.600 -0.088 0.000 0.991 107 E CA 1.205 57.566 56.400 -0.064 0.000 0.799 107 E CB -0.202 29.490 29.700 -0.014 0.000 0.748 107 E HN 0.582 nan 8.360 nan 0.000 0.449 108 A N 1.125 123.913 122.820 -0.053 0.000 1.940 108 A HA -0.141 4.179 4.320 0.000 0.000 0.219 108 A C 2.359 179.654 177.584 -0.481 0.000 1.176 108 A CA 1.964 53.968 52.037 -0.055 0.000 0.631 108 A CB -0.717 18.410 19.000 0.213 0.000 0.814 108 A HN 0.437 nan 8.150 nan 0.000 0.446 109 A N -0.632 121.634 122.820 -0.924 0.000 1.929 109 A HA 0.117 4.437 4.320 0.000 0.000 0.216 109 A C 2.112 179.476 177.584 -0.367 0.000 1.176 109 A CA 1.271 52.466 52.037 -1.404 0.000 0.628 109 A CB -0.415 17.965 19.000 -1.033 0.000 0.816 109 A HN 0.455 nan 8.150 nan 0.000 0.444 110 L N -0.299 120.776 121.223 -0.246 0.000 2.179 110 L HA -0.018 4.323 4.340 0.000 0.000 0.208 110 L C 0.600 177.438 176.870 -0.054 0.000 1.096 110 L CA 0.313 55.084 54.840 -0.116 0.000 0.779 110 L CB -0.737 41.251 42.059 -0.118 0.000 0.922 110 L HN 0.158 nan 8.230 nan 0.000 0.443 111 T N 1.053 115.580 114.554 -0.045 0.000 2.822 111 T HA 0.193 4.543 4.350 0.000 0.000 0.288 111 T C 1.093 175.800 174.700 0.012 0.000 0.991 111 T CA 0.968 63.063 62.100 -0.007 0.000 1.176 111 T CB 0.439 69.312 68.868 0.009 0.000 0.951 111 T HN 0.614 nan 8.240 nan 0.000 0.526 112 G N 3.473 112.271 108.800 -0.003 0.000 2.143 112 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 112 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 112 G C 0.227 175.111 174.900 -0.025 0.000 0.991 112 G CA -0.300 44.796 45.100 -0.007 0.000 0.689 112 G HN 0.555 nan 8.290 nan 0.000 0.522 113 M N 0.276 119.856 119.600 -0.032 0.000 2.291 113 M HA 0.362 4.842 4.480 0.000 0.000 0.324 113 M C 0.921 177.215 176.300 -0.009 0.000 1.148 113 M CA -0.190 55.087 55.300 -0.039 0.000 1.104 113 M CB 0.680 33.253 32.600 -0.044 0.000 1.483 113 M HN 0.067 nan 8.290 nan 0.000 0.467 114 D N 0.556 120.966 120.400 0.018 0.000 2.525 114 D HA 0.161 4.801 4.640 0.000 0.000 0.248 114 D C -0.146 176.151 176.300 -0.004 0.000 1.000 114 D CA 0.534 54.560 54.000 0.043 0.000 0.923 114 D CB 0.749 41.648 40.800 0.166 0.000 1.101 114 D HN 0.275 nan 8.370 nan 0.000 0.493 115 L N 1.112 122.330 121.223 -0.008 0.000 2.385 115 L HA 0.461 4.801 4.340 0.000 0.000 0.273 115 L C -1.546 175.322 176.870 -0.002 0.000 0.990 115 L CA -0.552 54.273 54.840 -0.024 0.000 0.821 115 L CB 2.104 44.131 42.059 -0.054 0.000 1.279 115 L HN -0.191 nan 8.230 nan 0.000 0.412 116 I N 6.345 126.922 120.570 0.012 0.000 2.382 116 I HA 0.408 4.578 4.170 0.000 0.000 0.286 116 I C -0.633 175.513 176.117 0.049 0.000 1.002 116 I CA -0.377 60.940 61.300 0.029 0.000 1.135 116 I CB 1.515 39.533 38.000 0.030 0.000 1.288 116 I HN 0.482 nan 8.210 nan 0.000 0.448 117 I N 6.988 127.589 120.570 0.053 0.000 2.304 117 I HA 0.250 4.420 4.170 0.000 0.000 0.291 117 I C -0.243 175.910 176.117 0.060 0.000 1.018 117 I CA -0.663 60.675 61.300 0.063 0.000 1.260 117 I CB 1.404 39.441 38.000 0.062 0.000 1.390 117 I HN 0.225 nan 8.210 nan 0.000 0.475 118 V N 9.084 129.029 119.914 0.052 0.000 2.220 118 V HA 0.203 4.323 4.120 0.000 0.000 0.265 118 V C -1.505 174.605 176.094 0.027 0.000 1.078 118 V CA -0.861 61.464 62.300 0.041 0.000 0.872 118 V CB 0.642 32.484 31.823 0.031 0.000 1.121 118 V HN 0.659 nan 8.190 nan 0.000 0.460 119 P HA 0.108 nan 4.420 nan 0.000 0.245 119 P C 0.794 178.106 177.300 0.020 0.000 1.203 119 P CA 0.281 63.396 63.100 0.025 0.000 0.792 119 P CB 0.550 32.272 31.700 0.035 0.000 0.997 120 A N 0.555 123.394 122.820 0.032 0.000 2.632 120 A HA 0.354 4.674 4.320 0.000 0.000 0.229 120 A C 0.905 178.488 177.584 -0.003 0.000 1.047 120 A CA 1.276 53.331 52.037 0.031 0.000 0.754 120 A CB -1.031 17.999 19.000 0.051 0.000 0.969 120 A HN 0.465 nan 8.150 nan 0.000 0.509 121 G N -0.996 107.800 108.800 -0.006 0.000 2.333 121 G HA2 0.548 4.508 3.960 0.000 0.000 0.330 121 G HA3 0.548 4.508 3.960 0.000 0.000 0.330 121 G C -0.681 174.207 174.900 -0.020 0.000 1.465 121 G CA -0.034 45.048 45.100 -0.031 0.000 0.996 121 G HN 2.260 nan 8.290 nan 0.000 0.655 122 V N -1.084 118.813 119.914 -0.028 0.000 2.850 122 V HA 0.971 5.091 4.120 0.000 0.000 0.315 122 V C -1.480 174.604 176.094 -0.016 0.000 1.064 122 V CA -1.452 60.837 62.300 -0.018 0.000 0.979 122 V CB 1.444 33.256 31.823 -0.018 0.000 1.039 122 V HN 0.917 nan 8.190 nan 0.000 0.452 123 P HA 0.407 nan 4.420 nan 0.000 0.289 123 P C 0.548 177.843 177.300 -0.007 0.000 1.299 123 P CA -0.522 62.573 63.100 -0.008 0.000 0.766 123 P CB 1.003 32.700 31.700 -0.005 0.000 1.226 124 R N -0.244 120.253 120.500 -0.006 0.000 2.148 124 R HA -0.114 4.226 4.340 0.000 0.000 0.230 124 R C 0.000 176.299 176.300 -0.003 0.000 1.120 124 R CA 1.057 57.154 56.100 -0.004 0.000 0.902 124 R CB -0.693 29.605 30.300 -0.005 0.000 0.839 124 R HN 0.425 nan 8.270 nan 0.000 0.431 125 K N 0.033 120.431 120.400 -0.003 0.000 6.806 125 K HA -0.070 4.250 4.320 0.000 0.000 0.764 125 K C -2.607 173.993 176.600 -0.001 0.000 2.469 125 K CA 0.192 56.478 56.287 -0.002 0.000 1.793 125 K CB -1.042 31.457 32.500 -0.001 0.000 2.301 125 K HN 0.356 nan 8.250 nan 0.000 0.246 126 P HA 0.158 nan 4.420 nan 0.000 0.276 126 P C 0.918 178.218 177.300 0.001 0.000 1.243 126 P CA 1.083 64.183 63.100 -0.000 0.000 0.768 126 P CB 1.007 32.706 31.700 -0.001 0.000 0.856 127 G N 3.920 112.721 108.800 0.002 0.000 2.241 127 G HA2 -0.345 3.615 3.960 0.000 0.000 0.244 127 G HA3 -0.345 3.615 3.960 0.000 0.000 0.244 127 G C 0.643 175.546 174.900 0.005 0.000 0.998 127 G CA 0.338 45.439 45.100 0.003 0.000 0.621 127 G HN 0.533 nan 8.290 nan 0.000 0.519 128 M N 2.501 122.104 119.600 0.004 0.000 2.740 128 M HA 0.310 4.790 4.480 0.000 0.000 0.230 128 M C 1.280 177.586 176.300 0.010 0.000 1.100 128 M CA 1.381 56.685 55.300 0.006 0.000 1.047 128 M CB -1.165 31.438 32.600 0.004 0.000 1.652 128 M HN 1.200 nan 8.290 nan 0.000 0.528 129 T N 1.359 115.918 114.554 0.009 0.000 1.855 129 T HA -0.238 4.112 4.350 0.000 0.000 0.593 129 T C -0.049 174.659 174.700 0.013 0.000 0.914 129 T CA 0.448 62.554 62.100 0.010 0.000 3.154 129 T CB -0.744 68.131 68.868 0.013 0.000 1.819 129 T HN 0.702 nan 8.240 nan 0.000 0.373 130 R N 3.686 124.191 120.500 0.008 0.000 3.147 130 R HA 0.069 4.409 4.340 0.000 0.000 0.230 130 R C 1.183 177.491 176.300 0.014 0.000 1.549 130 R CA 0.764 56.869 56.100 0.009 0.000 1.025 130 R CB -0.185 30.116 30.300 0.000 0.000 1.180 130 R HN 0.798 nan 8.270 nan 0.000 0.575 131 D N -0.003 120.416 120.400 0.032 0.000 1.478 131 D HA -0.106 4.534 4.640 0.000 0.000 0.685 131 D C 0.277 176.630 176.300 0.089 0.000 0.911 131 D CA -0.007 54.019 54.000 0.044 0.000 1.182 131 D CB -0.593 40.220 40.800 0.022 0.000 2.087 131 D HN 0.140 nan 8.370 nan 0.000 0.404 132 D N 1.422 121.861 120.400 0.065 0.000 2.265 132 D HA -0.061 4.579 4.640 0.000 0.000 0.208 132 D C 2.228 178.563 176.300 0.059 0.000 0.977 132 D CA 1.348 55.389 54.000 0.069 0.000 0.871 132 D CB -0.252 40.574 40.800 0.043 0.000 0.925 132 D HN 0.405 nan 8.370 nan 0.000 0.485 133 L N -1.303 119.949 121.223 0.048 0.000 2.191 133 L HA -0.016 4.324 4.340 0.000 0.000 0.212 133 L C 1.892 178.762 176.870 -0.001 0.000 1.103 133 L CA 1.321 56.170 54.840 0.016 0.000 0.769 133 L CB -1.141 40.926 42.059 0.013 0.000 0.908 133 L HN -0.036 nan 8.230 nan 0.000 0.438 134 F N 1.043 120.948 119.950 -0.074 0.000 2.134 134 F HA -0.109 4.418 4.527 0.000 0.000 0.299 134 F C 2.265 177.962 175.800 -0.172 0.000 1.097 134 F CA 1.721 59.648 58.000 -0.122 0.000 1.264 134 F CB -0.263 38.671 39.000 -0.109 0.000 1.001 134 F HN 0.042 nan 8.300 nan 0.000 0.479 135 K N 0.412 120.747 120.400 -0.108 0.000 2.097 135 K HA -0.160 4.160 4.320 0.000 0.000 0.206 135 K C 2.143 178.624 176.600 -0.198 0.000 1.049 135 K CA 1.938 58.142 56.287 -0.139 0.000 0.933 135 K CB -0.390 32.175 32.500 0.107 0.000 0.717 135 K HN 0.380 nan 8.250 nan 0.000 0.442 136 I N 1.458 121.945 120.570 -0.138 0.000 2.113 136 I HA -0.292 3.878 4.170 0.000 0.000 0.238 136 I C 1.792 177.799 176.117 -0.183 0.000 1.070 136 I CA 1.331 62.566 61.300 -0.107 0.000 1.332 136 I CB -0.406 37.557 38.000 -0.061 0.000 1.044 136 I HN 0.142 nan 8.210 nan 0.000 0.402 137 N N 0.971 119.521 118.700 -0.250 0.000 2.120 137 N HA -0.142 4.598 4.740 0.000 0.000 0.188 137 N C 1.825 177.086 175.510 -0.414 0.000 1.024 137 N CA 1.571 54.456 53.050 -0.275 0.000 0.852 137 N CB -0.341 37.996 38.487 -0.250 0.000 1.003 137 N HN 0.363 nan 8.380 nan 0.000 0.424 138 A N 0.096 122.461 122.820 -0.758 0.000 1.908 138 A HA -0.031 4.289 4.320 0.000 0.000 0.218 138 A C 2.341 179.600 177.584 -0.541 0.000 1.181 138 A CA 1.903 53.306 52.037 -1.056 0.000 0.627 138 A CB -1.258 16.378 19.000 -2.273 0.000 0.818 138 A HN 0.376 nan 8.150 nan 0.000 0.445 139 G N -0.259 108.387 108.800 -0.258 0.000 2.408 139 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 139 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 139 G C 1.505 176.396 174.900 -0.015 0.000 1.150 139 G CA 1.015 46.152 45.100 0.061 0.000 0.776 139 G HN 0.479 nan 8.290 nan 0.000 0.542 140 I N 0.406 120.930 120.570 -0.077 0.000 2.315 140 I HA -0.137 4.033 4.170 0.000 0.000 0.248 140 I C 2.692 178.773 176.117 -0.061 0.000 1.117 140 I CA 0.415 61.685 61.300 -0.050 0.000 1.404 140 I CB -0.093 37.875 38.000 -0.053 0.000 1.071 140 I HN 0.025 nan 8.210 nan 0.000 0.419 141 V N 0.929 120.776 119.914 -0.113 0.000 2.358 141 V HA -0.282 3.838 4.120 0.000 0.000 0.246 141 V C 2.507 178.544 176.094 -0.095 0.000 1.047 141 V CA 1.833 64.064 62.300 -0.115 0.000 1.035 141 V CB -0.685 31.035 31.823 -0.170 0.000 0.658 141 V HN 0.410 nan 8.190 nan 0.000 0.452 142 K N 0.542 120.910 120.400 -0.053 0.000 2.001 142 K HA -0.292 4.029 4.320 0.000 0.000 0.214 142 K C 2.345 178.921 176.600 -0.039 0.000 1.050 142 K CA 2.492 58.772 56.287 -0.011 0.000 0.934 142 K CB -0.552 32.023 32.500 0.125 0.000 0.718 142 K HN 0.604 nan 8.250 nan 0.000 0.443 143 T N -0.170 114.373 114.554 -0.019 0.000 2.788 143 T HA -0.111 4.239 4.350 0.000 0.000 0.268 143 T C 2.051 176.725 174.700 -0.043 0.000 1.044 143 T CA 1.259 63.345 62.100 -0.023 0.000 1.139 143 T CB -0.276 68.589 68.868 -0.005 0.000 0.867 143 T HN 0.266 nan 8.240 nan 0.000 0.454 144 L N 0.242 121.432 121.223 -0.055 0.000 2.083 144 L HA -0.043 4.297 4.340 0.000 0.000 0.209 144 L C 3.187 180.029 176.870 -0.047 0.000 1.083 144 L CA 1.182 55.978 54.840 -0.074 0.000 0.752 144 L CB -0.663 41.357 42.059 -0.064 0.000 0.899 144 L HN 0.437 nan 8.230 nan 0.000 0.433 145 C N -0.057 119.202 119.300 -0.068 0.000 2.446 145 C HA -0.120 4.340 4.460 0.000 0.000 0.277 145 C C 2.579 177.594 174.990 0.042 0.000 1.275 145 C CA 0.517 59.492 59.018 -0.072 0.000 1.727 145 C CB -0.730 26.745 27.740 -0.441 0.000 2.010 145 C HN 0.528 nan 8.230 nan 0.000 0.486 146 E N 0.637 120.826 120.200 -0.018 0.000 2.097 146 E HA -0.157 4.193 4.350 0.000 0.000 0.196 146 E C 2.368 178.996 176.600 0.046 0.000 1.000 146 E CA 1.477 57.892 56.400 0.025 0.000 0.804 146 E CB -0.454 29.243 29.700 -0.005 0.000 0.740 146 E HN 0.745 nan 8.360 nan 0.000 0.454 147 G N 1.431 110.235 108.800 0.007 0.000 2.418 147 G HA2 -0.235 3.725 3.960 0.000 0.000 0.217 147 G HA3 -0.235 3.725 3.960 0.000 0.000 0.217 147 G C 1.619 176.529 174.900 0.016 0.000 1.158 147 G CA 0.724 45.813 45.100 -0.019 0.000 0.771 147 G HN 0.122 nan 8.290 nan 0.000 0.545 148 I N 1.376 121.992 120.570 0.077 0.000 2.202 148 I HA -0.142 4.028 4.170 0.000 0.000 0.242 148 I C 3.321 179.514 176.117 0.127 0.000 1.091 148 I CA 0.952 62.323 61.300 0.118 0.000 1.368 148 I CB -0.353 37.796 38.000 0.248 0.000 1.058 148 I HN 0.228 nan 8.210 nan 0.000 0.410 149 A N 1.038 124.011 122.820 0.256 0.000 1.892 149 A HA -0.295 4.025 4.320 0.000 0.000 0.218 149 A C 2.419 180.053 177.584 0.083 0.000 1.188 149 A CA 2.278 54.433 52.037 0.197 0.000 0.631 149 A CB -0.619 18.567 19.000 0.309 0.000 0.822 149 A HN 0.413 nan 8.150 nan 0.000 0.447 150 K N -0.643 119.798 120.400 0.069 0.000 1.973 150 K HA -0.153 4.167 4.320 0.000 0.000 0.210 150 K C 1.968 178.576 176.600 0.014 0.000 1.045 150 K CA 1.943 58.250 56.287 0.034 0.000 0.937 150 K CB -0.459 32.056 32.500 0.024 0.000 0.721 150 K HN 0.535 nan 8.250 nan 0.000 0.438 151 C N 0.302 119.605 119.300 0.004 0.000 2.485 151 C HA 0.117 4.578 4.460 0.000 0.000 0.277 151 C C 1.438 176.418 174.990 -0.016 0.000 1.376 151 C CA -0.272 58.739 59.018 -0.011 0.000 1.759 151 C CB -0.954 26.769 27.740 -0.028 0.000 1.970 151 C HN 0.698 nan 8.230 nan 0.000 0.509 152 C N -2.671 116.619 119.300 -0.018 0.000 3.173 152 C HA 0.276 4.736 4.460 0.000 0.000 0.209 152 C C -1.362 173.592 174.990 -0.060 0.000 1.229 152 C CA -1.148 57.850 59.018 -0.033 0.000 1.109 152 C CB -1.142 26.578 27.740 -0.032 0.000 1.833 152 C HN 0.303 nan 8.230 nan 0.000 0.626 153 P HA -0.106 nan 4.420 nan 0.000 0.231 153 P C 0.933 178.133 177.300 -0.166 0.000 1.158 153 P CA 1.249 64.268 63.100 -0.134 0.000 0.763 153 P CB 0.101 31.755 31.700 -0.077 0.000 0.805 154 R N -0.948 119.485 120.500 -0.111 0.000 2.472 154 R HA 0.388 4.728 4.340 0.000 0.000 0.279 154 R C 0.846 177.092 176.300 -0.089 0.000 0.953 154 R CA -0.251 55.788 56.100 -0.101 0.000 1.088 154 R CB 0.604 30.864 30.300 -0.066 0.000 1.197 154 R HN 0.089 nan 8.270 nan 0.000 0.536 155 A N 1.530 124.296 122.820 -0.089 0.000 2.332 155 A HA 0.363 4.683 4.320 0.000 0.000 0.258 155 A C 0.231 177.771 177.584 -0.073 0.000 1.087 155 A CA -0.369 51.631 52.037 -0.062 0.000 0.802 155 A CB 0.411 19.386 19.000 -0.043 0.000 1.042 155 A HN 0.032 nan 8.150 nan 0.000 0.489 156 I N 1.823 122.361 120.570 -0.054 0.000 2.441 156 I HA 0.206 4.377 4.170 0.000 0.000 0.287 156 I C -0.028 176.087 176.117 -0.003 0.000 1.049 156 I CA -0.020 61.254 61.300 -0.044 0.000 1.381 156 I CB 0.728 38.688 38.000 -0.066 0.000 1.409 156 I HN 0.221 nan 8.210 nan 0.000 0.523 157 V N 7.306 127.242 119.914 0.035 0.000 2.398 157 V HA 0.319 4.439 4.120 0.000 0.000 0.286 157 V C 0.321 176.490 176.094 0.125 0.000 1.026 157 V CA -0.717 61.638 62.300 0.092 0.000 0.868 157 V CB 1.297 33.218 31.823 0.163 0.000 0.982 157 V HN 0.667 nan 8.190 nan 0.000 0.443 158 N N 4.332 123.104 118.700 0.120 0.000 2.816 158 N HA 0.341 5.081 4.740 0.000 0.000 0.236 158 N C -0.988 174.570 175.510 0.080 0.000 1.076 158 N CA -0.682 52.456 53.050 0.148 0.000 0.902 158 N CB 1.318 39.921 38.487 0.194 0.000 1.149 158 N HN 0.421 nan 8.380 nan 0.000 0.506 159 L N 3.277 124.535 121.223 0.058 0.000 2.361 159 L HA 0.296 4.636 4.340 0.000 0.000 0.278 159 L C 0.493 177.341 176.870 -0.036 0.000 1.113 159 L CA 0.532 55.382 54.840 0.017 0.000 0.849 159 L CB 0.501 42.572 42.059 0.019 0.000 1.155 159 L HN 0.537 nan 8.230 nan 0.000 0.452 160 I N 1.213 121.763 120.570 -0.032 0.000 4.139 160 I HA 0.094 4.264 4.170 0.000 0.000 0.320 160 I C 0.748 176.842 176.117 -0.038 0.000 1.290 160 I CA -0.016 61.253 61.300 -0.051 0.000 1.253 160 I CB 0.226 38.213 38.000 -0.022 0.000 1.122 160 I HN 0.537 nan 8.210 nan 0.000 0.421 161 S N 3.265 118.942 115.700 -0.039 0.000 2.784 161 S HA -0.096 4.374 4.470 0.000 0.000 0.322 161 S C 0.360 174.927 174.600 -0.056 0.000 1.234 161 S CA 0.258 58.427 58.200 -0.052 0.000 1.064 161 S CB -0.416 62.738 63.200 -0.077 0.000 0.787 161 S HN 0.309 nan 8.310 nan 0.000 0.506 162 N N 4.064 122.739 118.700 -0.041 0.000 2.530 162 N HA 0.187 4.927 4.740 0.000 0.000 0.273 162 N C -2.553 172.934 175.510 -0.038 0.000 1.173 162 N CA -1.541 51.492 53.050 -0.028 0.000 0.967 162 N CB 0.680 39.155 38.487 -0.019 0.000 1.109 162 N HN 0.249 nan 8.380 nan 0.000 0.453 163 P HA 0.102 nan 4.420 nan 0.000 0.293 163 P C 0.962 178.225 177.300 -0.062 0.000 1.313 163 P CA -0.387 62.703 63.100 -0.017 0.000 0.787 163 P CB 1.423 33.128 31.700 0.008 0.000 0.910 164 V N 3.437 123.299 119.914 -0.087 0.000 2.370 164 V HA -0.291 3.829 4.120 0.000 0.000 0.252 164 V C 2.126 178.010 176.094 -0.350 0.000 1.068 164 V CA 1.988 64.174 62.300 -0.190 0.000 1.061 164 V CB -1.149 30.527 31.823 -0.245 0.000 0.656 164 V HN 0.549 nan 8.190 nan 0.000 0.455 165 N N -0.140 118.296 118.700 -0.441 0.000 2.348 165 N HA -0.116 4.624 4.740 0.000 0.000 0.185 165 N C 1.889 177.340 175.510 -0.098 0.000 1.019 165 N CA 1.724 54.484 53.050 -0.483 0.000 0.880 165 N CB -0.122 38.177 38.487 -0.314 0.000 0.965 165 N HN 0.490 nan 8.380 nan 0.000 0.437 166 S N -1.316 114.358 115.700 -0.043 0.000 2.564 166 S HA -0.004 4.466 4.470 0.000 0.000 0.231 166 S C 1.965 176.569 174.600 0.006 0.000 1.067 166 S CA 0.576 58.809 58.200 0.055 0.000 0.908 166 S CB 0.074 63.390 63.200 0.194 0.000 0.809 166 S HN 0.573 nan 8.310 nan 0.000 0.491 167 T N 0.517 115.040 114.554 -0.052 0.000 2.915 167 T HA 0.029 4.379 4.350 0.000 0.000 0.269 167 T C 1.727 176.355 174.700 -0.121 0.000 1.071 167 T CA 0.896 62.926 62.100 -0.116 0.000 1.132 167 T CB -0.586 68.203 68.868 -0.132 0.000 0.878 167 T HN 0.100 nan 8.240 nan 0.000 0.479 168 V N 2.746 122.597 119.914 -0.105 0.000 2.270 168 V HA -0.004 4.116 4.120 0.000 0.000 0.245 168 V C -0.185 175.684 176.094 -0.375 0.000 1.043 168 V CA 1.601 63.805 62.300 -0.159 0.000 1.014 168 V CB -1.054 30.755 31.823 -0.024 0.000 0.645 168 V HN 0.376 nan 8.190 nan 0.000 0.447 169 P HA -0.147 nan 4.420 nan 0.000 0.215 169 P C 1.801 179.007 177.300 -0.157 0.000 1.153 169 P CA 1.600 64.442 63.100 -0.430 0.000 0.853 169 P CB -0.033 31.592 31.700 -0.125 0.000 0.788 170 I N -0.662 119.847 120.570 -0.101 0.000 2.163 170 I HA -0.307 3.863 4.170 0.000 0.000 0.243 170 I C 2.303 178.322 176.117 -0.162 0.000 1.085 170 I CA 1.698 62.966 61.300 -0.053 0.000 1.347 170 I CB -0.864 37.111 38.000 -0.041 0.000 1.044 170 I HN -0.064 nan 8.210 nan 0.000 0.408 171 A N 0.711 123.389 122.820 -0.237 0.000 1.902 171 A HA -0.195 4.125 4.320 0.000 0.000 0.217 171 A C 2.558 179.846 177.584 -0.493 0.000 1.181 171 A CA 1.970 53.742 52.037 -0.441 0.000 0.623 171 A CB -0.891 17.936 19.000 -0.288 0.000 0.818 171 A HN 0.453 nan 8.150 nan 0.000 0.443 172 A N -0.427 122.269 122.820 -0.207 0.000 1.883 172 A HA -0.185 4.135 4.320 0.000 0.000 0.217 172 A C 1.961 179.355 177.584 -0.316 0.000 1.186 172 A CA 1.846 53.747 52.037 -0.228 0.000 0.624 172 A CB -0.501 18.445 19.000 -0.090 0.000 0.822 172 A HN 0.456 nan 8.150 nan 0.000 0.444 173 E N -0.147 119.939 120.200 -0.190 0.000 2.058 173 E HA -0.138 4.212 4.350 0.000 0.000 0.194 173 E C 2.219 178.745 176.600 -0.123 0.000 0.997 173 E CA 1.391 57.717 56.400 -0.123 0.000 0.801 173 E CB -0.821 28.848 29.700 -0.051 0.000 0.746 173 E HN 0.367 nan 8.360 nan 0.000 0.450 174 V N 0.976 120.772 119.914 -0.196 0.000 2.392 174 V HA -0.235 3.886 4.120 0.000 0.000 0.249 174 V C 2.107 178.138 176.094 -0.105 0.000 1.059 174 V CA 1.546 63.724 62.300 -0.204 0.000 1.051 174 V CB -0.556 31.062 31.823 -0.340 0.000 0.658 174 V HN 0.105 nan 8.190 nan 0.000 0.455 175 F N 0.318 120.270 119.950 0.003 0.000 2.259 175 F HA 0.003 4.530 4.527 0.000 0.000 0.298 175 F C 2.239 178.084 175.800 0.074 0.000 1.088 175 F CA 0.747 58.791 58.000 0.073 0.000 1.358 175 F CB -0.711 38.411 39.000 0.205 0.000 1.040 175 F HN 0.087 nan 8.300 nan 0.000 0.505 176 K N 0.540 121.029 120.400 0.150 0.000 2.002 176 K HA -0.219 4.101 4.320 0.000 0.000 0.209 176 K C 2.174 178.827 176.600 0.088 0.000 1.048 176 K CA 1.524 57.871 56.287 0.101 0.000 0.930 176 K CB -0.304 32.184 32.500 -0.019 0.000 0.714 176 K HN 0.098 nan 8.250 nan 0.000 0.438 177 K N 0.702 121.130 120.400 0.047 0.000 2.160 177 K HA -0.163 4.157 4.320 0.000 0.000 0.206 177 K C 1.597 178.230 176.600 0.055 0.000 1.047 177 K CA 1.577 57.885 56.287 0.033 0.000 0.930 177 K CB -0.059 32.443 32.500 0.003 0.000 0.720 177 K HN 0.156 nan 8.250 nan 0.000 0.450 178 A N 0.095 122.972 122.820 0.094 0.000 2.275 178 A HA 0.242 4.562 4.320 0.000 0.000 0.212 178 A C 1.090 178.738 177.584 0.108 0.000 1.201 178 A CA 0.582 52.681 52.037 0.103 0.000 0.843 178 A CB -0.210 18.877 19.000 0.145 0.000 0.873 178 A HN 0.507 nan 8.150 nan 0.000 0.492 179 G N 0.109 108.979 108.800 0.117 0.000 2.305 179 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 179 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 179 G C 0.649 175.611 174.900 0.104 0.000 1.036 179 G CA 1.372 46.535 45.100 0.106 0.000 0.887 179 G HN 1.362 nan 8.290 nan 0.000 0.505 180 T N -4.150 110.491 114.554 0.145 0.000 3.058 180 T HA 0.330 4.680 4.350 0.000 0.000 0.278 180 T C 0.657 175.392 174.700 0.060 0.000 0.974 180 T CA -0.032 62.109 62.100 0.069 0.000 0.893 180 T CB 0.372 69.257 68.868 0.029 0.000 1.138 180 T HN 0.681 nan 8.240 nan 0.000 0.529 181 Y N 3.338 123.668 120.300 0.048 0.000 2.632 181 Y HA 0.381 4.931 4.550 0.000 0.000 0.329 181 Y C -0.338 175.562 175.900 -0.001 0.000 1.174 181 Y CA -0.604 57.534 58.100 0.063 0.000 1.469 181 Y CB 0.317 38.880 38.460 0.173 0.000 1.242 181 Y HN 0.186 nan 8.280 nan 0.000 0.540 182 D N 9.157 129.230 120.400 -0.544 0.000 2.402 182 D HA 0.217 4.857 4.640 0.000 0.000 0.252 182 D C -2.146 173.746 176.300 -0.681 0.000 1.294 182 D CA -1.949 51.731 54.000 -0.533 0.000 0.948 182 D CB 1.823 42.453 40.800 -0.283 0.000 1.202 182 D HN 0.337 nan 8.370 nan 0.000 0.561 183 P HA -0.137 nan 4.420 nan 0.000 0.222 183 P C 0.679 177.885 177.300 -0.157 0.000 1.142 183 P CA 0.712 63.540 63.100 -0.453 0.000 0.788 183 P CB 0.472 32.000 31.700 -0.287 0.000 0.767 184 K N -0.416 119.878 120.400 -0.176 0.000 2.426 184 K HA 0.089 4.409 4.320 0.000 0.000 0.193 184 K C 1.764 178.321 176.600 -0.072 0.000 1.028 184 K CA 0.312 56.539 56.287 -0.099 0.000 1.047 184 K CB 0.142 32.578 32.500 -0.107 0.000 0.821 184 K HN 0.139 nan 8.250 nan 0.000 0.513 185 R N 0.315 120.762 120.500 -0.088 0.000 2.472 185 R HA 0.160 4.500 4.340 0.000 0.000 0.279 185 R C -0.589 175.715 176.300 0.007 0.000 0.953 185 R CA -0.213 55.849 56.100 -0.064 0.000 1.088 185 R CB 0.514 30.739 30.300 -0.125 0.000 1.197 185 R HN -0.072 nan 8.270 nan 0.000 0.536 186 L N 1.649 122.919 121.223 0.078 0.000 2.294 186 L HA 0.463 4.803 4.340 0.000 0.000 0.283 186 L C -1.638 175.336 176.870 0.174 0.000 1.015 186 L CA -0.775 54.178 54.840 0.188 0.000 0.831 186 L CB 1.168 43.438 42.059 0.352 0.000 1.217 186 L HN -0.125 nan 8.230 nan 0.000 0.420 187 L N 5.225 126.548 121.223 0.167 0.000 2.376 187 L HA 0.726 5.066 4.340 0.000 0.000 0.275 187 L C 0.571 177.493 176.870 0.088 0.000 0.987 187 L CA -0.286 54.650 54.840 0.160 0.000 0.828 187 L CB 1.795 44.021 42.059 0.279 0.000 1.249 187 L HN 0.664 nan 8.230 nan 0.000 0.409 188 G N 2.172 111.015 108.800 0.072 0.000 2.370 188 G HA2 0.461 4.421 3.960 0.000 0.000 0.272 188 G HA3 0.461 4.421 3.960 0.000 0.000 0.272 188 G C -0.297 174.461 174.900 -0.237 0.000 1.208 188 G CA -0.405 44.696 45.100 0.002 0.000 0.856 188 G HN 0.352 nan 8.290 nan 0.000 0.500 189 V N 3.150 122.854 119.914 -0.351 0.000 2.352 189 V HA 0.121 4.241 4.120 0.000 0.000 0.253 189 V C 1.389 177.081 176.094 -0.670 0.000 1.083 189 V CA 0.504 62.452 62.300 -0.587 0.000 0.993 189 V CB 0.224 31.813 31.823 -0.390 0.000 1.111 189 V HN 0.954 nan 8.190 nan 0.000 0.490 190 T N 0.901 115.062 114.554 -0.656 0.000 3.105 190 T HA 0.077 4.427 4.350 0.000 0.000 0.253 190 T C 1.473 175.981 174.700 -0.320 0.000 1.047 190 T CA -0.141 61.567 62.100 -0.653 0.000 0.944 190 T CB -0.062 68.597 68.868 -0.348 0.000 1.016 190 T HN 0.382 nan 8.240 nan 0.000 0.544 191 M N 1.096 120.493 119.600 -0.339 0.000 2.143 191 M HA -0.003 4.477 4.480 0.000 0.000 0.258 191 M C 1.736 178.000 176.300 -0.061 0.000 1.071 191 M CA 1.311 56.513 55.300 -0.163 0.000 1.088 191 M CB -0.654 31.869 32.600 -0.127 0.000 1.360 191 M HN 0.358 nan 8.290 nan 0.000 0.404 192 L N 0.174 121.383 121.223 -0.022 0.000 2.083 192 L HA -0.219 4.121 4.340 0.000 0.000 0.209 192 L C 1.693 178.573 176.870 0.017 0.000 1.083 192 L CA 1.983 56.847 54.840 0.040 0.000 0.752 192 L CB -1.012 41.104 42.059 0.094 0.000 0.899 192 L HN 0.356 nan 8.230 nan 0.000 0.433 193 D N -0.948 119.486 120.400 0.055 0.000 2.097 193 D HA -0.165 4.475 4.640 0.000 0.000 0.195 193 D C 2.324 178.589 176.300 -0.059 0.000 0.989 193 D CA 1.616 55.615 54.000 -0.001 0.000 0.827 193 D CB -0.361 40.465 40.800 0.042 0.000 0.966 193 D HN 0.286 nan 8.370 nan 0.000 0.456 194 V N 1.167 121.058 119.914 -0.037 0.000 2.287 194 V HA -0.217 3.903 4.120 0.000 0.000 0.248 194 V C 2.759 178.818 176.094 -0.060 0.000 1.053 194 V CA 1.076 63.353 62.300 -0.037 0.000 1.027 194 V CB -0.466 31.351 31.823 -0.011 0.000 0.646 194 V HN 0.037 nan 8.190 nan 0.000 0.447 195 V N -0.286 119.602 119.914 -0.043 0.000 2.252 195 V HA -0.328 3.792 4.120 0.000 0.000 0.249 195 V C 2.601 178.591 176.094 -0.173 0.000 1.056 195 V CA 2.415 64.701 62.300 -0.023 0.000 1.022 195 V CB -0.732 31.138 31.823 0.077 0.000 0.641 195 V HN 0.477 nan 8.190 nan 0.000 0.445 196 R N -0.350 119.972 120.500 -0.297 0.000 2.083 196 R HA -0.154 4.186 4.340 0.000 0.000 0.237 196 R C 2.446 178.198 176.300 -0.913 0.000 1.137 196 R CA 1.551 57.189 56.100 -0.771 0.000 0.951 196 R CB -0.679 29.231 30.300 -0.650 0.000 0.851 196 R HN 0.556 nan 8.270 nan 0.000 0.434 197 A N 1.750 124.319 122.820 -0.418 0.000 1.865 197 A HA -0.245 4.075 4.320 0.000 0.000 0.217 197 A C 1.777 179.275 177.584 -0.143 0.000 1.191 197 A CA 1.856 53.763 52.037 -0.216 0.000 0.623 197 A CB -0.660 18.286 19.000 -0.090 0.000 0.826 197 A HN 0.292 nan 8.150 nan 0.000 0.444 198 N N -0.208 118.427 118.700 -0.109 0.000 2.061 198 N HA -0.133 4.607 4.740 0.000 0.000 0.193 198 N C 1.801 177.298 175.510 -0.022 0.000 1.030 198 N CA 2.102 55.134 53.050 -0.030 0.000 0.856 198 N CB -1.090 37.393 38.487 -0.006 0.000 1.023 198 N HN 0.541 nan 8.380 nan 0.000 0.424 199 T N 1.434 115.922 114.554 -0.110 0.000 2.674 199 T HA -0.072 4.278 4.350 0.000 0.000 0.265 199 T C 1.641 176.431 174.700 0.150 0.000 1.039 199 T CA 1.034 63.116 62.100 -0.030 0.000 1.150 199 T CB -0.370 68.433 68.868 -0.109 0.000 0.864 199 T HN 0.098 nan 8.240 nan 0.000 0.427 200 F N 1.019 120.984 119.950 0.025 0.000 2.171 200 F HA 0.001 4.528 4.527 0.000 0.000 0.300 200 F C 2.496 178.327 175.800 0.052 0.000 1.090 200 F CA -0.418 57.595 58.000 0.022 0.000 1.293 200 F CB -1.623 37.347 39.000 -0.050 0.000 1.013 200 F HN 0.002 nan 8.300 nan 0.000 0.486 201 V N 0.079 120.122 119.914 0.215 0.000 2.379 201 V HA -0.216 3.904 4.120 0.000 0.000 0.245 201 V C 2.647 178.873 176.094 0.220 0.000 1.044 201 V CA 1.550 63.968 62.300 0.196 0.000 1.036 201 V CB -1.291 30.626 31.823 0.157 0.000 0.664 201 V HN 0.327 nan 8.190 nan 0.000 0.453 202 A N -0.183 122.737 122.820 0.166 0.000 1.933 202 A HA -0.248 4.072 4.320 0.000 0.000 0.218 202 A C 2.128 179.796 177.584 0.140 0.000 1.175 202 A CA 1.874 53.993 52.037 0.136 0.000 0.628 202 A CB -0.460 18.598 19.000 0.098 0.000 0.814 202 A HN 0.641 nan 8.150 nan 0.000 0.444 203 E N -0.380 119.919 120.200 0.165 0.000 2.110 203 E HA -0.122 4.228 4.350 0.000 0.000 0.193 203 E C 1.824 178.512 176.600 0.147 0.000 0.988 203 E CA 1.299 57.789 56.400 0.149 0.000 0.804 203 E CB -0.247 29.559 29.700 0.176 0.000 0.745 203 E HN 0.434 nan 8.360 nan 0.000 0.458 204 V N 1.114 121.145 119.914 0.195 0.000 2.719 204 V HA -0.143 3.977 4.120 0.000 0.000 0.252 204 V C 1.921 178.117 176.094 0.170 0.000 1.065 204 V CA 1.139 63.560 62.300 0.202 0.000 1.086 204 V CB -0.192 31.806 31.823 0.292 0.000 0.700 204 V HN 0.259 nan 8.190 nan 0.000 0.467 205 L N 0.240 121.560 121.223 0.162 0.000 2.592 205 L HA 0.364 4.704 4.340 0.000 0.000 0.227 205 L C 1.631 178.537 176.870 0.060 0.000 1.127 205 L CA 0.711 55.608 54.840 0.096 0.000 0.884 205 L CB -0.396 41.716 42.059 0.088 0.000 1.065 205 L HN 0.494 nan 8.230 nan 0.000 0.457 206 G N 1.344 110.185 108.800 0.068 0.000 2.221 206 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 206 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 206 G C -0.084 174.842 174.900 0.043 0.000 1.041 206 G CA 0.163 45.292 45.100 0.048 0.000 0.807 206 G HN 0.251 nan 8.290 nan 0.000 0.502 207 L N -0.547 120.708 121.223 0.055 0.000 2.319 207 L HA 0.524 4.864 4.340 0.000 0.000 0.267 207 L C 0.111 177.011 176.870 0.049 0.000 1.011 207 L CA -1.208 53.660 54.840 0.046 0.000 0.818 207 L CB 1.466 43.555 42.059 0.049 0.000 1.316 207 L HN 0.118 nan 8.230 nan 0.000 0.432 208 D N 3.033 123.456 120.400 0.040 0.000 2.343 208 D HA 0.076 4.716 4.640 0.000 0.000 0.255 208 D C -1.591 174.735 176.300 0.043 0.000 1.187 208 D CA -1.539 52.483 54.000 0.037 0.000 0.875 208 D CB 1.691 42.509 40.800 0.030 0.000 1.136 208 D HN 0.248 nan 8.370 nan 0.000 0.469 209 P HA -0.171 nan 4.420 nan 0.000 0.221 209 P C 1.024 178.352 177.300 0.047 0.000 1.141 209 P CA 0.845 63.973 63.100 0.047 0.000 0.794 209 P CB 0.291 32.014 31.700 0.038 0.000 0.764 210 R N -0.261 120.266 120.500 0.045 0.000 2.189 210 R HA -0.032 4.308 4.340 0.000 0.000 0.218 210 R C 1.126 177.452 176.300 0.043 0.000 1.074 210 R CA 0.973 57.102 56.100 0.049 0.000 0.991 210 R CB -0.201 30.126 30.300 0.045 0.000 0.883 210 R HN 0.249 nan 8.270 nan 0.000 0.457 211 D N -0.239 120.185 120.400 0.039 0.000 2.363 211 D HA 0.060 4.700 4.640 0.000 0.000 0.214 211 D C -0.198 176.125 176.300 0.038 0.000 1.093 211 D CA 0.279 54.300 54.000 0.034 0.000 0.837 211 D CB 0.756 41.574 40.800 0.029 0.000 0.948 211 D HN -0.083 nan 8.370 nan 0.000 0.507 212 V N 1.055 120.996 119.914 0.046 0.000 2.483 212 V HA 0.294 4.414 4.120 0.000 0.000 0.295 212 V C -0.548 175.575 176.094 0.049 0.000 1.035 212 V CA -0.765 61.568 62.300 0.055 0.000 0.896 212 V CB 2.258 34.123 31.823 0.070 0.000 0.986 212 V HN -0.110 nan 8.190 nan 0.000 0.447 213 D N 3.118 123.549 120.400 0.051 0.000 2.620 213 D HA 0.540 5.180 4.640 0.000 0.000 0.252 213 D C -1.214 175.117 176.300 0.052 0.000 1.207 213 D CA -0.222 53.803 54.000 0.043 0.000 0.884 213 D CB 1.902 42.721 40.800 0.032 0.000 1.262 213 D HN 0.267 nan 8.370 nan 0.000 0.552 214 V N 6.178 126.117 119.914 0.043 0.000 2.326 214 V HA 0.474 4.594 4.120 0.000 0.000 0.281 214 V C -2.018 174.096 176.094 0.034 0.000 1.015 214 V CA -1.517 60.810 62.300 0.045 0.000 0.823 214 V CB 1.329 33.170 31.823 0.031 0.000 1.009 214 V HN 0.537 nan 8.190 nan 0.000 0.436 215 P HA 0.225 nan 4.420 nan 0.000 0.271 215 P C -0.742 176.582 177.300 0.040 0.000 1.220 215 P CA 0.072 63.198 63.100 0.043 0.000 0.768 215 P CB 1.587 33.317 31.700 0.050 0.000 0.848 216 V N 4.768 124.701 119.914 0.031 0.000 2.495 216 V HA 0.441 4.561 4.120 0.000 0.000 0.298 216 V C 0.752 176.856 176.094 0.017 0.000 1.031 216 V CA -0.618 61.692 62.300 0.017 0.000 0.871 216 V CB 1.874 33.697 31.823 -0.001 0.000 0.988 216 V HN 0.536 nan 8.190 nan 0.000 0.432 217 V N 1.744 121.660 119.914 0.004 0.000 3.156 217 V HA 1.129 5.249 4.120 0.000 0.000 0.311 217 V C 0.498 176.450 176.094 -0.237 0.000 1.208 217 V CA 0.267 62.542 62.300 -0.041 0.000 1.063 217 V CB 1.249 33.146 31.823 0.123 0.000 1.098 217 V HN 1.614 nan 8.190 nan 0.000 0.452 218 G N 0.404 108.740 108.800 -0.773 0.000 2.947 218 G HA2 0.285 4.245 3.960 0.000 0.000 0.251 218 G HA3 0.285 4.245 3.960 0.000 0.000 0.251 218 G C 0.455 175.038 174.900 -0.529 0.000 1.481 218 G CA 0.033 44.481 45.100 -1.086 0.000 1.006 218 G HN 2.272 nan 8.290 nan 0.000 0.561 219 G N -2.251 106.406 108.800 -0.238 0.000 3.140 219 G HA2 0.551 4.511 3.960 0.000 0.000 0.271 219 G HA3 0.551 4.511 3.960 0.000 0.000 0.271 219 G C -0.254 174.549 174.900 -0.162 0.000 1.370 219 G CA 0.677 45.656 45.100 -0.201 0.000 1.014 219 G HN 1.136 nan 8.290 nan 0.000 0.541 220 H N -0.791 118.050 119.070 -0.382 0.000 2.487 220 H HA 0.676 5.232 4.556 0.000 0.000 0.290 220 H C 0.274 175.481 175.328 -0.201 0.000 1.081 220 H CA 0.161 56.041 56.048 -0.280 0.000 1.116 220 H CB -0.116 29.444 29.762 -0.336 0.000 1.560 220 H HN 0.626 nan 8.280 nan 0.000 0.548 221 A N -1.017 121.681 122.820 -0.203 0.000 2.520 221 A HA 0.593 4.913 4.320 0.000 0.000 0.298 221 A C 0.953 178.456 177.584 -0.135 0.000 1.051 221 A CA -0.283 51.634 52.037 -0.200 0.000 0.690 221 A CB 0.634 19.529 19.000 -0.174 0.000 1.281 221 A HN 0.575 nan 8.150 nan 0.000 0.402 222 G N 0.249 108.977 108.800 -0.119 0.000 2.661 222 G HA2 -0.186 3.774 3.960 0.000 0.000 0.327 222 G HA3 -0.186 3.774 3.960 0.000 0.000 0.327 222 G C 1.346 176.203 174.900 -0.071 0.000 1.320 222 G CA 2.068 47.118 45.100 -0.084 0.000 0.997 222 G HN 2.251 nan 8.290 nan 0.000 0.543 223 V N -0.687 119.192 119.914 -0.057 0.000 3.078 223 V HA 0.068 4.188 4.120 0.000 0.000 0.265 223 V C 2.839 178.904 176.094 -0.049 0.000 1.122 223 V CA 2.984 65.254 62.300 -0.050 0.000 1.141 223 V CB -1.265 30.533 31.823 -0.041 0.000 0.735 223 V HN 1.569 nan 8.190 nan 0.000 0.498 224 T N -1.295 113.224 114.554 -0.058 0.000 3.023 224 T HA 0.172 4.522 4.350 0.000 0.000 0.266 224 T C 0.792 175.440 174.700 -0.085 0.000 1.093 224 T CA 0.406 62.470 62.100 -0.061 0.000 1.129 224 T CB -0.748 68.077 68.868 -0.072 0.000 0.899 224 T HN 0.499 nan 8.240 nan 0.000 0.491 225 I N 2.320 122.842 120.570 -0.080 0.000 2.421 225 I HA 0.250 4.420 4.170 0.000 0.000 0.291 225 I C -0.429 175.659 176.117 -0.049 0.000 1.089 225 I CA -0.515 60.744 61.300 -0.068 0.000 1.354 225 I CB 0.710 38.671 38.000 -0.065 0.000 1.413 225 I HN 0.145 nan 8.210 nan 0.000 0.513 226 L N 11.017 132.214 121.223 -0.044 0.000 2.337 226 L HA 0.522 4.862 4.340 0.000 0.000 0.269 226 L C -2.389 174.485 176.870 0.007 0.000 1.018 226 L CA -2.048 52.783 54.840 -0.015 0.000 0.876 226 L CB 0.851 42.913 42.059 0.005 0.000 1.236 226 L HN 0.259 nan 8.230 nan 0.000 0.436 227 P HA 0.141 nan 4.420 nan 0.000 0.282 227 P C -0.711 176.612 177.300 0.039 0.000 1.262 227 P CA -0.150 62.959 63.100 0.015 0.000 0.773 227 P CB 0.919 32.617 31.700 -0.003 0.000 0.879 228 L N 5.064 126.318 121.223 0.051 0.000 2.389 228 L HA 0.206 4.546 4.340 0.000 0.000 0.265 228 L C 1.886 178.804 176.870 0.080 0.000 1.167 228 L CA -0.426 54.458 54.840 0.074 0.000 1.045 228 L CB -0.173 41.933 42.059 0.080 0.000 1.351 228 L HN 0.318 nan 8.230 nan 0.000 0.419 229 L N 0.721 121.982 121.223 0.064 0.000 2.131 229 L HA -0.198 4.142 4.340 0.000 0.000 0.210 229 L C 2.674 179.676 176.870 0.220 0.000 1.092 229 L CA 1.486 56.359 54.840 0.055 0.000 0.759 229 L CB -0.334 41.625 42.059 -0.168 0.000 0.903 229 L HN 0.772 nan 8.230 nan 0.000 0.435 230 S N -0.837 114.968 115.700 0.176 0.000 2.442 230 S HA -0.215 4.255 4.470 0.000 0.000 0.236 230 S C 1.617 176.300 174.600 0.140 0.000 1.007 230 S CA 0.832 59.136 58.200 0.174 0.000 0.965 230 S CB -0.216 63.063 63.200 0.131 0.000 0.773 230 S HN 0.541 nan 8.310 nan 0.000 0.504 231 Q N 0.788 120.663 119.800 0.124 0.000 2.204 231 Q HA 0.357 4.697 4.340 0.000 0.000 0.209 231 Q C -0.552 175.505 176.000 0.095 0.000 0.861 231 Q CA -0.336 55.522 55.803 0.091 0.000 0.971 231 Q CB 0.843 29.623 28.738 0.070 0.000 1.095 231 Q HN 0.359 nan 8.270 nan 0.000 0.486 232 V N 1.667 121.668 119.914 0.146 0.000 2.872 232 V HA -0.020 4.100 4.120 0.000 0.000 0.307 232 V C 0.293 176.442 176.094 0.092 0.000 1.072 232 V CA 0.611 62.999 62.300 0.148 0.000 1.148 232 V CB 0.884 32.873 31.823 0.277 0.000 0.954 232 V HN 0.166 nan 8.190 nan 0.000 0.490 233 K N 5.392 125.835 120.400 0.073 0.000 2.345 233 K HA 0.465 4.785 4.320 0.000 0.000 0.255 233 K C -2.606 174.022 176.600 0.046 0.000 0.934 233 K CA -1.689 54.624 56.287 0.043 0.000 0.801 233 K CB 2.312 34.829 32.500 0.029 0.000 1.137 233 K HN 0.430 nan 8.250 nan 0.000 0.424 234 P HA 0.140 nan 4.420 nan 0.000 0.274 234 P C -2.653 174.644 177.300 -0.005 0.000 1.237 234 P CA -1.552 61.553 63.100 0.009 0.000 0.793 234 P CB -0.184 31.517 31.700 0.001 0.000 0.977 235 P HA 0.044 nan 4.420 nan 0.000 0.258 235 P C -0.486 176.767 177.300 -0.079 0.000 1.172 235 P CA 1.167 64.250 63.100 -0.029 0.000 0.762 235 P CB 0.014 31.700 31.700 -0.022 0.000 0.764 236 S N 1.183 116.802 115.700 -0.135 0.000 2.618 236 S HA 0.662 5.132 4.470 0.000 0.000 0.277 236 S C -0.950 173.422 174.600 -0.380 0.000 1.138 236 S CA -0.792 57.230 58.200 -0.297 0.000 0.844 236 S CB 1.765 64.685 63.200 -0.468 0.000 1.127 236 S HN 0.407 nan 8.310 nan 0.000 0.474 237 S N 0.843 116.285 115.700 -0.430 0.000 2.519 237 S HA 0.799 5.269 4.470 0.000 0.000 0.309 237 S C -1.211 173.161 174.600 -0.381 0.000 1.100 237 S CA -0.640 57.383 58.200 -0.294 0.000 1.059 237 S CB 0.170 63.292 63.200 -0.131 0.000 1.008 237 S HN 0.405 nan 8.310 nan 0.000 0.478 238 F N 1.847 121.800 119.950 0.005 0.000 2.450 238 F HA 0.557 5.084 4.527 0.000 0.000 0.332 238 F C 1.351 177.142 175.800 -0.014 0.000 1.093 238 F CA -0.636 57.365 58.000 0.002 0.000 1.003 238 F CB 1.798 40.800 39.000 0.003 0.000 1.151 238 F HN 0.747 nan 8.300 nan 0.000 0.474 239 T N -1.369 113.298 114.554 0.188 0.000 2.828 239 T HA 0.116 4.466 4.350 0.000 0.000 0.290 239 T C 0.999 175.732 174.700 0.055 0.000 1.019 239 T CA -0.555 61.597 62.100 0.086 0.000 1.031 239 T CB 1.173 70.076 68.868 0.059 0.000 1.001 239 T HN 0.789 nan 8.240 nan 0.000 0.531 240 Q N 0.380 120.182 119.800 0.005 0.000 2.135 240 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 240 Q C 2.018 177.983 176.000 -0.059 0.000 0.981 240 Q CA 2.347 58.119 55.803 -0.053 0.000 0.856 240 Q CB -0.209 28.504 28.738 -0.042 0.000 0.902 240 Q HN 0.950 nan 8.270 nan 0.000 0.425 241 E N 0.183 120.377 120.200 -0.011 0.000 2.106 241 E HA -0.190 4.160 4.350 0.000 0.000 0.192 241 E C 1.555 178.184 176.600 0.048 0.000 0.984 241 E CA 1.612 58.017 56.400 0.008 0.000 0.806 241 E CB -0.276 29.426 29.700 0.004 0.000 0.750 241 E HN 0.487 nan 8.360 nan 0.000 0.458 242 E N 0.737 120.978 120.200 0.067 0.000 2.072 242 E HA -0.103 4.247 4.350 0.000 0.000 0.191 242 E C 2.204 178.804 176.600 -0.001 0.000 0.985 242 E CA 1.228 57.703 56.400 0.125 0.000 0.801 242 E CB -0.246 29.584 29.700 0.216 0.000 0.750 242 E HN 0.343 nan 8.360 nan 0.000 0.452 243 I N 0.909 121.416 120.570 -0.106 0.000 2.179 243 I HA -0.279 3.891 4.170 0.000 0.000 0.242 243 I C 2.717 178.710 176.117 -0.207 0.000 1.088 243 I CA 0.944 62.087 61.300 -0.261 0.000 1.357 243 I CB -0.287 37.485 38.000 -0.379 0.000 1.051 243 I HN 0.076 nan 8.210 nan 0.000 0.409 244 S N 0.177 115.782 115.700 -0.159 0.000 2.356 244 S HA -0.263 4.207 4.470 0.000 0.000 0.223 244 S C 2.220 176.845 174.600 0.042 0.000 1.032 244 S CA 1.402 59.586 58.200 -0.026 0.000 1.005 244 S CB -0.473 62.724 63.200 -0.004 0.000 0.867 244 S HN 0.506 nan 8.310 nan 0.000 0.449 245 Y N 1.833 122.102 120.300 -0.051 0.000 2.145 245 Y HA -0.011 4.539 4.550 0.000 0.000 0.286 245 Y C 1.919 177.792 175.900 -0.046 0.000 1.145 245 Y CA 1.720 59.793 58.100 -0.044 0.000 1.148 245 Y CB -0.601 37.831 38.460 -0.047 0.000 0.981 245 Y HN 0.269 nan 8.280 nan 0.000 0.507 246 L N -0.729 120.313 121.223 -0.303 0.000 2.056 246 L HA -0.220 4.120 4.340 0.000 0.000 0.207 246 L C 2.380 179.121 176.870 -0.215 0.000 1.078 246 L CA 1.866 56.490 54.840 -0.359 0.000 0.749 246 L CB -0.900 41.014 42.059 -0.243 0.000 0.901 246 L HN 0.210 nan 8.230 nan 0.000 0.433 247 T N -0.945 113.545 114.554 -0.107 0.000 2.746 247 T HA -0.183 4.167 4.350 0.000 0.000 0.267 247 T C 1.443 176.121 174.700 -0.036 0.000 1.039 247 T CA 1.521 63.616 62.100 -0.009 0.000 1.142 247 T CB -0.212 68.747 68.868 0.151 0.000 0.866 247 T HN 0.314 nan 8.240 nan 0.000 0.444 248 D N 0.592 120.952 120.400 -0.066 0.000 2.097 248 D HA -0.031 4.609 4.640 0.000 0.000 0.197 248 D C 2.265 178.489 176.300 -0.126 0.000 0.984 248 D CA 0.794 54.752 54.000 -0.071 0.000 0.826 248 D CB -0.305 40.467 40.800 -0.046 0.000 0.973 248 D HN 0.267 nan 8.370 nan 0.000 0.460 249 R N 0.539 120.877 120.500 -0.270 0.000 2.091 249 R HA -0.097 4.243 4.340 0.000 0.000 0.238 249 R C 2.411 178.675 176.300 -0.060 0.000 1.136 249 R CA 0.929 56.838 56.100 -0.317 0.000 0.959 249 R CB -0.243 29.634 30.300 -0.705 0.000 0.856 249 R HN 0.172 nan 8.270 nan 0.000 0.437 250 I N 0.560 121.158 120.570 0.046 0.000 2.252 250 I HA -0.267 3.903 4.170 0.000 0.000 0.245 250 I C 2.202 178.346 176.117 0.045 0.000 1.102 250 I CA 1.339 62.726 61.300 0.146 0.000 1.385 250 I CB -0.255 37.785 38.000 0.067 0.000 1.064 250 I HN 0.300 nan 8.210 nan 0.000 0.414 251 Q N 0.429 120.225 119.800 -0.007 0.000 2.297 251 Q HA -0.060 4.280 4.340 0.000 0.000 0.204 251 Q C 0.852 176.827 176.000 -0.042 0.000 0.962 251 Q CA 0.810 56.593 55.803 -0.034 0.000 0.879 251 Q CB -0.009 28.706 28.738 -0.039 0.000 0.947 251 Q HN 0.545 nan 8.270 nan 0.000 0.462 252 N N -0.531 118.151 118.700 -0.030 0.000 2.235 252 N HA 0.077 4.817 4.740 0.000 0.000 0.231 252 N C 1.139 176.641 175.510 -0.013 0.000 1.177 252 N CA 0.344 53.373 53.050 -0.035 0.000 0.874 252 N CB 1.003 39.464 38.487 -0.044 0.000 1.097 252 N HN 0.195 nan 8.380 nan 0.000 0.518 253 G N 1.291 110.119 108.800 0.047 0.000 2.476 253 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 253 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 253 G C 1.540 176.483 174.900 0.071 0.000 1.164 253 G CA 1.275 46.458 45.100 0.139 0.000 0.768 253 G HN 0.362 nan 8.290 nan 0.000 0.560 254 G N 0.536 109.345 108.800 0.014 0.000 2.469 254 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 254 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 254 G C 2.000 176.895 174.900 -0.008 0.000 1.136 254 G CA 2.337 47.431 45.100 -0.009 0.000 0.759 254 G HN 0.684 nan 8.290 nan 0.000 0.562 255 T N -1.221 113.323 114.554 -0.017 0.000 2.929 255 T HA -0.007 4.343 4.350 0.000 0.000 0.271 255 T C 1.919 176.612 174.700 -0.012 0.000 1.085 255 T CA 1.594 63.683 62.100 -0.019 0.000 1.125 255 T CB -0.210 68.643 68.868 -0.026 0.000 0.874 255 T HN 0.494 nan 8.240 nan 0.000 0.494 256 E N 0.616 120.813 120.200 -0.006 0.000 2.077 256 E HA -0.074 4.276 4.350 0.000 0.000 0.193 256 E C 2.307 178.911 176.600 0.006 0.000 0.989 256 E CA 1.328 57.724 56.400 -0.007 0.000 0.800 256 E CB -0.211 29.484 29.700 -0.008 0.000 0.746 256 E HN 0.412 nan 8.360 nan 0.000 0.452 257 V N 0.682 120.607 119.914 0.019 0.000 2.548 257 V HA -0.176 3.944 4.120 0.000 0.000 0.249 257 V C 2.265 178.364 176.094 0.008 0.000 1.055 257 V CA 0.953 63.264 62.300 0.019 0.000 1.065 257 V CB -0.162 31.677 31.823 0.027 0.000 0.681 257 V HN 0.118 nan 8.190 nan 0.000 0.462 258 V N 0.170 120.085 119.914 0.002 0.000 2.295 258 V HA -0.226 3.894 4.120 0.000 0.000 0.246 258 V C 2.680 178.772 176.094 -0.004 0.000 1.049 258 V CA 2.206 64.504 62.300 -0.003 0.000 1.024 258 V CB -0.556 31.261 31.823 -0.009 0.000 0.648 258 V HN 0.605 nan 8.190 nan 0.000 0.447 259 E N 0.957 121.154 120.200 -0.005 0.000 2.077 259 E HA -0.220 4.130 4.350 0.000 0.000 0.193 259 E C 2.147 178.745 176.600 -0.004 0.000 0.989 259 E CA 1.756 58.153 56.400 -0.006 0.000 0.800 259 E CB -0.221 29.474 29.700 -0.009 0.000 0.746 259 E HN 0.513 nan 8.360 nan 0.000 0.452 260 A N 0.876 123.695 122.820 -0.001 0.000 2.121 260 A HA -0.083 4.237 4.320 0.000 0.000 0.218 260 A C 1.835 179.420 177.584 0.002 0.000 1.154 260 A CA 0.924 52.962 52.037 0.001 0.000 0.679 260 A CB -0.146 18.857 19.000 0.005 0.000 0.795 260 A HN 0.119 nan 8.150 nan 0.000 0.458 261 K N -1.065 119.336 120.400 0.002 0.000 2.397 261 K HA 0.422 4.742 4.320 0.000 0.000 0.202 261 K C 0.477 177.077 176.600 -0.000 0.000 1.022 261 K CA 0.411 56.699 56.287 0.002 0.000 1.141 261 K CB 0.149 32.650 32.500 0.003 0.000 0.857 261 K HN 0.596 nan 8.250 nan 0.000 0.514 262 A N 1.034 123.853 122.820 -0.002 0.000 2.869 262 A HA -0.187 4.133 4.320 0.000 0.000 0.280 262 A C 1.070 178.652 177.584 -0.003 0.000 1.458 262 A CA 0.858 52.894 52.037 -0.003 0.000 0.776 262 A CB -2.464 16.534 19.000 -0.002 0.000 1.028 262 A HN 0.688 nan 8.150 nan 0.000 0.547 263 G N -2.491 106.307 108.800 -0.004 0.000 2.186 263 G HA2 0.102 4.062 3.960 0.000 0.000 0.266 263 G HA3 0.102 4.062 3.960 0.000 0.000 0.266 263 G C 0.816 175.713 174.900 -0.004 0.000 0.982 263 G CA 1.379 46.476 45.100 -0.005 0.000 0.670 263 G HN 2.571 nan 8.290 nan 0.000 0.533 264 A N -0.044 122.775 122.820 -0.003 0.000 3.173 264 A HA 0.830 5.150 4.320 0.000 0.000 0.304 264 A C 1.008 178.591 177.584 -0.001 0.000 1.318 264 A CA 0.767 52.803 52.037 -0.002 0.000 1.069 264 A CB -0.131 18.868 19.000 -0.002 0.000 1.147 264 A HN 2.340 nan 8.150 nan 0.000 0.547 265 G N -0.063 108.736 108.800 -0.002 0.000 2.402 265 G HA2 0.429 4.389 3.960 0.000 0.000 0.666 265 G HA3 0.429 4.389 3.960 0.000 0.000 0.666 265 G C -0.323 174.577 174.900 0.001 0.000 1.402 265 G CA -0.199 44.901 45.100 0.000 0.000 0.920 265 G HN 1.534 nan 8.290 nan 0.000 0.651 266 S N 0.163 115.863 115.700 0.002 0.000 2.786 266 S HA 0.937 5.407 4.470 0.000 0.000 0.302 266 S C 0.793 175.399 174.600 0.010 0.000 1.080 266 S CA 0.202 58.403 58.200 0.002 0.000 0.925 266 S CB 1.228 64.425 63.200 -0.004 0.000 1.325 266 S HN 2.464 nan 8.310 nan 0.000 0.576 267 A N 0.685 123.513 122.820 0.014 0.000 2.488 267 A HA 0.516 4.836 4.320 0.000 0.000 0.249 267 A C 1.060 178.661 177.584 0.029 0.000 1.083 267 A CA 0.298 52.350 52.037 0.025 0.000 0.768 267 A CB -0.528 18.491 19.000 0.032 0.000 1.017 267 A HN 1.127 nan 8.150 nan 0.000 0.496 268 T N 0.163 114.737 114.554 0.033 0.000 3.232 268 T HA 0.112 4.463 4.350 0.000 0.000 0.259 268 T C 1.625 176.355 174.700 0.050 0.000 0.987 268 T CA 0.564 62.686 62.100 0.036 0.000 1.096 268 T CB -0.673 68.212 68.868 0.028 0.000 1.131 268 T HN 0.293 nan 8.240 nan 0.000 0.445 269 L N 2.635 123.886 121.223 0.048 0.000 1.994 269 L HA -0.028 4.312 4.340 0.000 0.000 0.208 269 L C 3.206 180.131 176.870 0.092 0.000 1.071 269 L CA 1.854 56.730 54.840 0.059 0.000 0.745 269 L CB -0.929 41.152 42.059 0.036 0.000 0.892 269 L HN 0.496 nan 8.230 nan 0.000 0.431 270 S N -0.254 115.493 115.700 0.078 0.000 2.399 270 S HA -0.261 4.209 4.470 0.000 0.000 0.231 270 S C 1.963 176.664 174.600 0.168 0.000 1.022 270 S CA 1.462 59.733 58.200 0.120 0.000 0.983 270 S CB -0.505 62.738 63.200 0.072 0.000 0.803 270 S HN 0.318 nan 8.310 nan 0.000 0.480 271 M N 2.734 122.398 119.600 0.106 0.000 2.175 271 M HA 0.212 4.692 4.480 0.000 0.000 0.264 271 M C 2.152 178.503 176.300 0.086 0.000 1.063 271 M CA 1.339 56.691 55.300 0.086 0.000 1.119 271 M CB -1.092 31.544 32.600 0.061 0.000 1.377 271 M HN 0.381 nan 8.290 nan 0.000 0.415 272 A N -0.752 122.126 122.820 0.098 0.000 1.858 272 A HA -0.205 4.115 4.320 0.000 0.000 0.216 272 A C 2.163 179.814 177.584 0.111 0.000 1.190 272 A CA 1.856 53.948 52.037 0.091 0.000 0.617 272 A CB -1.577 17.476 19.000 0.089 0.000 0.827 272 A HN 0.709 nan 8.150 nan 0.000 0.443 273 Y N 0.885 121.202 120.300 0.027 0.000 2.114 273 Y HA -0.230 4.320 4.550 0.000 0.000 0.282 273 Y C 2.572 178.492 175.900 0.034 0.000 1.165 273 Y CA 1.747 59.864 58.100 0.027 0.000 1.148 273 Y CB -0.632 37.840 38.460 0.020 0.000 0.972 273 Y HN 0.298 nan 8.280 nan 0.000 0.504 274 A N 0.512 123.304 122.820 -0.046 0.000 1.930 274 A HA -0.030 4.290 4.320 0.000 0.000 0.217 274 A C 2.442 179.980 177.584 -0.077 0.000 1.175 274 A CA 1.754 53.707 52.037 -0.140 0.000 0.627 274 A CB -1.494 17.509 19.000 0.005 0.000 0.815 274 A HN 0.663 nan 8.150 nan 0.000 0.443 275 A N -0.419 122.393 122.820 -0.014 0.000 1.902 275 A HA 0.000 4.320 4.320 0.000 0.000 0.217 275 A C 2.230 179.838 177.584 0.041 0.000 1.181 275 A CA 1.819 53.877 52.037 0.034 0.000 0.623 275 A CB -0.942 18.080 19.000 0.037 0.000 0.818 275 A HN 0.380 nan 8.150 nan 0.000 0.443 276 V N 0.262 120.166 119.914 -0.017 0.000 2.261 276 V HA -0.288 3.832 4.120 0.000 0.000 0.246 276 V C 2.533 178.579 176.094 -0.079 0.000 1.047 276 V CA 2.448 64.727 62.300 -0.034 0.000 1.015 276 V CB -0.749 31.056 31.823 -0.030 0.000 0.642 276 V HN 0.705 nan 8.190 nan 0.000 0.446 277 K N -0.500 119.792 120.400 -0.179 0.000 2.074 277 K HA -0.249 4.071 4.320 0.000 0.000 0.209 277 K C 2.075 178.632 176.600 -0.072 0.000 1.048 277 K CA 2.063 58.237 56.287 -0.189 0.000 0.926 277 K CB -0.338 31.944 32.500 -0.362 0.000 0.713 277 K HN 0.377 nan 8.250 nan 0.000 0.444 278 F N 0.904 120.767 119.950 -0.145 0.000 2.113 278 F HA -0.032 4.495 4.527 0.000 0.000 0.297 278 F C 2.028 177.777 175.800 -0.085 0.000 1.103 278 F CA 1.290 59.231 58.000 -0.100 0.000 1.248 278 F CB -0.614 38.334 39.000 -0.087 0.000 0.999 278 F HN 0.100 nan 8.300 nan 0.000 0.475 279 A N -0.128 122.662 122.820 -0.051 0.000 1.917 279 A HA -0.306 4.014 4.320 0.000 0.000 0.219 279 A C 1.912 179.370 177.584 -0.210 0.000 1.182 279 A CA 2.232 54.193 52.037 -0.127 0.000 0.633 279 A CB -1.366 17.621 19.000 -0.022 0.000 0.819 279 A HN 0.528 nan 8.150 nan 0.000 0.448 280 D N -0.490 119.812 120.400 -0.162 0.000 2.144 280 D HA -0.015 4.625 4.640 0.000 0.000 0.199 280 D C 1.951 178.126 176.300 -0.209 0.000 0.984 280 D CA 1.508 55.417 54.000 -0.151 0.000 0.834 280 D CB -0.172 40.568 40.800 -0.101 0.000 0.955 280 D HN 0.360 nan 8.370 nan 0.000 0.465 281 A N -0.396 122.257 122.820 -0.278 0.000 1.902 281 A HA -0.160 4.160 4.320 0.000 0.000 0.217 281 A C 2.545 179.915 177.584 -0.357 0.000 1.181 281 A CA 1.432 53.288 52.037 -0.301 0.000 0.623 281 A CB -1.006 17.780 19.000 -0.356 0.000 0.818 281 A HN 0.509 nan 8.150 nan 0.000 0.443 282 C N -0.675 118.337 119.300 -0.480 0.000 2.429 282 C HA -0.043 4.417 4.460 0.000 0.000 0.277 282 C C 2.641 177.407 174.990 -0.373 0.000 1.262 282 C CA 0.934 59.702 59.018 -0.416 0.000 1.733 282 C CB -1.483 26.011 27.740 -0.410 0.000 2.010 282 C HN 0.619 nan 8.230 nan 0.000 0.483 283 L N 0.199 121.201 121.223 -0.369 0.000 2.017 283 L HA -0.167 4.173 4.340 0.000 0.000 0.208 283 L C 2.830 179.449 176.870 -0.419 0.000 1.073 283 L CA 1.594 56.144 54.840 -0.483 0.000 0.745 283 L CB -0.695 41.179 42.059 -0.308 0.000 0.894 283 L HN 0.303 nan 8.230 nan 0.000 0.432 284 R N -0.045 120.309 120.500 -0.243 0.000 2.105 284 R HA -0.128 4.212 4.340 0.000 0.000 0.239 284 R C 2.350 178.559 176.300 -0.153 0.000 1.135 284 R CA 1.327 57.338 56.100 -0.149 0.000 0.967 284 R CB -0.668 29.569 30.300 -0.106 0.000 0.861 284 R HN 0.442 nan 8.270 nan 0.000 0.442 285 G N 0.253 108.935 108.800 -0.197 0.000 2.408 285 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 285 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 285 G C 1.347 176.143 174.900 -0.173 0.000 1.150 285 G CA 0.302 45.307 45.100 -0.159 0.000 0.776 285 G HN 0.151 nan 8.290 nan 0.000 0.542 286 L N -0.253 120.780 121.223 -0.316 0.000 2.109 286 L HA 0.049 4.389 4.340 0.000 0.000 0.207 286 L C 2.866 179.674 176.870 -0.104 0.000 1.086 286 L CA 0.853 55.483 54.840 -0.351 0.000 0.760 286 L CB -0.268 41.277 42.059 -0.857 0.000 0.910 286 L HN 0.193 nan 8.230 nan 0.000 0.437 287 R N 0.341 120.787 120.500 -0.091 0.000 2.189 287 R HA -0.110 4.230 4.340 0.000 0.000 0.223 287 R C 1.241 177.612 176.300 0.118 0.000 1.092 287 R CA 1.177 57.422 56.100 0.241 0.000 0.989 287 R CB 0.031 30.438 30.300 0.178 0.000 0.876 287 R HN 0.424 nan 8.270 nan 0.000 0.457 288 G N 0.301 109.119 108.800 0.030 0.000 2.175 288 G HA2 -0.186 3.774 3.960 0.000 0.000 0.182 288 G HA3 -0.186 3.774 3.960 0.000 0.000 0.182 288 G C -0.796 174.105 174.900 0.002 0.000 1.003 288 G CA -0.034 45.076 45.100 0.018 0.000 0.666 288 G HN 0.409 nan 8.290 nan 0.000 0.506 289 D N 1.018 121.412 120.400 -0.010 0.000 2.423 289 D HA 0.576 5.217 4.640 0.000 0.000 0.238 289 D C 0.850 177.142 176.300 -0.014 0.000 1.142 289 D CA 1.208 55.201 54.000 -0.012 0.000 0.884 289 D CB 1.158 41.944 40.800 -0.023 0.000 1.199 289 D HN 0.697 nan 8.370 nan 0.000 0.438 290 A N 0.391 123.208 122.820 -0.005 0.000 2.281 290 A HA 0.664 4.984 4.320 0.000 0.000 0.329 290 A C 1.252 178.840 177.584 0.006 0.000 1.122 290 A CA -0.137 51.902 52.037 0.003 0.000 0.850 290 A CB 0.737 19.742 19.000 0.008 0.000 1.207 290 A HN 0.852 nan 8.150 nan 0.000 0.495 291 G N -1.056 107.757 108.800 0.021 0.000 2.166 291 G HA2 -0.174 3.786 3.960 0.000 0.000 0.260 291 G HA3 -0.174 3.786 3.960 0.000 0.000 0.260 291 G C 0.234 175.146 174.900 0.020 0.000 0.986 291 G CA 0.324 45.439 45.100 0.025 0.000 0.683 291 G HN 1.448 nan 8.290 nan 0.000 0.527 292 V N 1.509 121.428 119.914 0.009 0.000 2.403 292 V HA 0.416 4.536 4.120 0.000 0.000 0.265 292 V C 0.798 176.909 176.094 0.028 0.000 1.034 292 V CA 0.484 62.778 62.300 -0.009 0.000 1.036 292 V CB 0.464 32.256 31.823 -0.051 0.000 1.032 292 V HN 0.335 nan 8.190 nan 0.000 0.478 293 I N 5.063 125.657 120.570 0.040 0.000 2.466 293 I HA 0.618 4.789 4.170 0.000 0.000 0.289 293 I C -0.352 175.815 176.117 0.083 0.000 1.026 293 I CA -0.413 60.940 61.300 0.089 0.000 1.078 293 I CB 2.138 40.177 38.000 0.066 0.000 1.249 293 I HN 0.501 nan 8.210 nan 0.000 0.429 294 E N 4.014 124.296 120.200 0.138 0.000 2.413 294 E HA 0.345 4.695 4.350 0.000 0.000 0.277 294 E C -1.614 175.110 176.600 0.206 0.000 0.958 294 E CA -0.569 55.938 56.400 0.177 0.000 0.779 294 E CB 2.530 32.389 29.700 0.265 0.000 1.278 294 E HN 0.459 nan 8.360 nan 0.000 0.456 295 C N 1.452 120.844 119.300 0.154 0.000 2.452 295 C HA 0.838 5.298 4.460 0.000 0.000 0.379 295 C C 0.399 175.421 174.990 0.054 0.000 1.275 295 C CA -0.065 59.016 59.018 0.105 0.000 2.056 295 C CB -0.421 27.352 27.740 0.055 0.000 2.506 295 C HN 0.656 nan 8.230 nan 0.000 0.560 296 A N 2.333 125.185 122.820 0.053 0.000 2.594 296 A HA 0.695 5.015 4.320 0.000 0.000 0.295 296 A C -1.198 176.424 177.584 0.064 0.000 1.071 296 A CA -0.453 51.558 52.037 -0.043 0.000 0.685 296 A CB 0.686 19.712 19.000 0.043 0.000 1.285 296 A HN 0.709 nan 8.150 nan 0.000 0.405 297 F N 2.806 122.684 119.950 -0.120 0.000 2.405 297 F HA 0.507 5.034 4.527 0.000 0.000 0.358 297 F C 0.277 176.115 175.800 0.063 0.000 1.151 297 F CA -0.017 57.957 58.000 -0.043 0.000 1.161 297 F CB 0.548 39.480 39.000 -0.113 0.000 1.245 297 F HN 0.671 nan 8.300 nan 0.000 0.545 298 V N 1.842 121.665 119.914 -0.152 0.000 3.145 298 V HA 0.637 4.757 4.120 0.000 0.000 0.311 298 V C -0.225 175.920 176.094 0.084 0.000 1.238 298 V CA -0.992 61.311 62.300 0.006 0.000 1.066 298 V CB 1.164 33.028 31.823 0.069 0.000 1.144 298 V HN 0.542 nan 8.190 nan 0.000 0.465 299 S N 1.150 116.975 115.700 0.210 0.000 2.528 299 S HA 0.704 5.174 4.470 0.000 0.000 0.277 299 S C -0.078 174.478 174.600 -0.072 0.000 1.297 299 S CA 0.428 58.629 58.200 0.003 0.000 1.052 299 S CB -0.365 62.880 63.200 0.075 0.000 0.917 299 S HN 2.164 nan 8.310 nan 0.000 0.492 300 S N 3.679 119.292 115.700 -0.145 0.000 2.611 300 S HA 0.455 4.926 4.470 0.000 0.000 0.268 300 S C -0.892 173.633 174.600 -0.125 0.000 1.156 300 S CA -0.838 57.305 58.200 -0.096 0.000 0.817 300 S CB 1.292 64.474 63.200 -0.030 0.000 1.122 300 S HN 0.551 nan 8.310 nan 0.000 0.466 301 Q N 0.480 120.217 119.800 -0.106 0.000 2.179 301 Q HA 0.412 4.752 4.340 0.000 0.000 0.213 301 Q C 1.414 177.341 176.000 -0.122 0.000 0.833 301 Q CA 0.033 55.769 55.803 -0.111 0.000 0.990 301 Q CB 0.270 28.955 28.738 -0.089 0.000 1.132 301 Q HN 0.559 nan 8.270 nan 0.000 0.493 302 V N 0.190 120.023 119.914 -0.134 0.000 2.282 302 V HA -0.209 3.911 4.120 0.000 0.000 0.249 302 V C 1.335 177.281 176.094 -0.247 0.000 1.057 302 V CA 2.158 64.361 62.300 -0.162 0.000 1.032 302 V CB -0.694 31.037 31.823 -0.152 0.000 0.645 302 V HN 0.581 nan 8.190 nan 0.000 0.447 303 T N -2.486 111.859 114.554 -0.349 0.000 2.841 303 T HA 0.298 4.648 4.350 0.000 0.000 0.276 303 T C 1.022 175.601 174.700 -0.203 0.000 1.003 303 T CA -0.054 61.839 62.100 -0.345 0.000 0.995 303 T CB 1.670 70.171 68.868 -0.613 0.000 1.260 303 T HN 0.342 nan 8.240 nan 0.000 0.581 304 E N 0.059 120.173 120.200 -0.142 0.000 2.204 304 E HA -0.043 4.307 4.350 0.000 0.000 0.194 304 E C 0.383 176.943 176.600 -0.068 0.000 0.989 304 E CA 0.382 56.731 56.400 -0.085 0.000 0.824 304 E CB -0.559 29.111 29.700 -0.051 0.000 0.756 304 E HN 0.379 nan 8.360 nan 0.000 0.477 305 L N 3.727 124.920 121.223 -0.050 0.000 2.453 305 L HA 0.037 4.377 4.340 0.000 0.000 0.272 305 L C -1.222 175.615 176.870 -0.054 0.000 1.182 305 L CA -1.275 53.577 54.840 0.019 0.000 0.858 305 L CB 0.212 42.370 42.059 0.164 0.000 1.120 305 L HN -0.049 nan 8.230 nan 0.000 0.474 306 P HA -0.094 nan 4.420 nan 0.000 0.226 306 P C -0.261 176.614 177.300 -0.708 0.000 1.153 306 P CA 1.060 63.922 63.100 -0.397 0.000 0.777 306 P CB 0.267 31.703 31.700 -0.439 0.000 0.794 307 F N -0.596 119.338 119.950 -0.026 0.000 2.556 307 F HA 0.590 5.118 4.527 0.000 0.000 0.314 307 F C -0.328 175.366 175.800 -0.176 0.000 1.106 307 F CA -1.035 56.818 58.000 -0.245 0.000 0.911 307 F CB 1.747 40.535 39.000 -0.353 0.000 1.190 307 F HN -0.284 nan 8.300 nan 0.000 0.448 308 F N 1.328 121.046 119.950 -0.387 0.000 2.690 308 F HA 0.670 5.197 4.527 0.000 0.000 0.311 308 F C -1.247 174.507 175.800 -0.078 0.000 1.111 308 F CA -0.947 56.983 58.000 -0.116 0.000 1.003 308 F CB 1.129 40.125 39.000 -0.006 0.000 1.283 308 F HN 0.634 nan 8.300 nan 0.000 0.442 309 A N 3.182 125.964 122.820 -0.064 0.000 2.331 309 A HA 0.835 5.155 4.320 0.000 0.000 0.283 309 A C -0.566 177.082 177.584 0.107 0.000 1.142 309 A CA 0.555 52.634 52.037 0.069 0.000 0.812 309 A CB 0.538 19.599 19.000 0.101 0.000 1.074 309 A HN 1.422 nan 8.150 nan 0.000 0.497 310 S N 1.561 117.359 115.700 0.163 0.000 2.636 310 S HA 0.483 4.954 4.470 0.000 0.000 0.266 310 S C -1.007 173.701 174.600 0.180 0.000 1.147 310 S CA -1.086 57.235 58.200 0.202 0.000 0.815 310 S CB 0.443 63.809 63.200 0.277 0.000 1.119 310 S HN 0.675 nan 8.310 nan 0.000 0.470 311 K N 0.614 121.133 120.400 0.199 0.000 2.436 311 K HA 0.492 4.812 4.320 0.000 0.000 0.275 311 K C -0.285 176.522 176.600 0.344 0.000 0.999 311 K CA -0.033 56.395 56.287 0.234 0.000 0.980 311 K CB 0.718 33.322 32.500 0.173 0.000 0.919 311 K HN 0.796 nan 8.250 nan 0.000 0.484 312 V N -0.195 119.903 119.914 0.307 0.000 2.888 312 V HA 0.470 4.590 4.120 0.000 0.000 0.309 312 V C -0.908 175.312 176.094 0.210 0.000 1.114 312 V CA -1.242 61.180 62.300 0.203 0.000 0.940 312 V CB 1.836 33.728 31.823 0.116 0.000 1.021 312 V HN 0.771 nan 8.190 nan 0.000 0.426 313 R N 3.216 123.781 120.500 0.108 0.000 2.254 313 R HA 0.670 5.010 4.340 0.000 0.000 0.318 313 R C -0.987 175.322 176.300 0.015 0.000 1.031 313 R CA -0.630 55.540 56.100 0.117 0.000 0.905 313 R CB 1.015 31.374 30.300 0.098 0.000 1.050 313 R HN 0.883 nan 8.270 nan 0.000 0.456 314 L N 4.677 125.898 121.223 -0.003 0.000 2.255 314 L HA 0.423 4.763 4.340 0.000 0.000 0.289 314 L C 0.827 177.656 176.870 -0.069 0.000 1.046 314 L CA -0.484 54.320 54.840 -0.060 0.000 0.816 314 L CB 1.481 43.467 42.059 -0.122 0.000 1.197 314 L HN 0.810 nan 8.230 nan 0.000 0.427 315 G N 2.152 110.911 108.800 -0.068 0.000 2.795 315 G HA2 0.360 4.320 3.960 0.000 0.000 0.267 315 G HA3 0.360 4.320 3.960 0.000 0.000 0.267 315 G C 0.597 175.452 174.900 -0.075 0.000 1.362 315 G CA -0.589 44.474 45.100 -0.062 0.000 1.048 315 G HN 0.601 nan 8.290 nan 0.000 0.547 316 R N -0.384 120.085 120.500 -0.052 0.000 2.193 316 R HA -0.009 4.331 4.340 0.000 0.000 0.229 316 R C 0.282 176.555 176.300 -0.045 0.000 1.110 316 R CA 0.838 56.914 56.100 -0.040 0.000 0.988 316 R CB 0.085 30.381 30.300 -0.007 0.000 0.871 316 R HN 0.286 nan 8.270 nan 0.000 0.458 317 N N -0.062 118.606 118.700 -0.053 0.000 2.467 317 N HA 0.154 4.894 4.740 0.000 0.000 0.278 317 N C 0.363 175.830 175.510 -0.072 0.000 1.306 317 N CA 0.639 53.654 53.050 -0.058 0.000 0.905 317 N CB 1.528 39.983 38.487 -0.053 0.000 1.236 317 N HN 0.303 nan 8.380 nan 0.000 0.509 318 G N 1.267 110.018 108.800 -0.081 0.000 2.669 318 G HA2 -0.269 3.691 3.960 0.000 0.000 0.250 318 G HA3 -0.269 3.691 3.960 0.000 0.000 0.250 318 G C -0.364 174.496 174.900 -0.067 0.000 1.247 318 G CA -0.563 44.491 45.100 -0.078 0.000 0.958 318 G HN 0.228 nan 8.290 nan 0.000 0.559 319 I N 2.256 122.794 120.570 -0.053 0.000 2.337 319 I HA 0.263 4.433 4.170 0.000 0.000 0.291 319 I C 1.267 177.341 176.117 -0.071 0.000 1.046 319 I CA -0.389 60.882 61.300 -0.048 0.000 1.324 319 I CB 1.411 39.393 38.000 -0.030 0.000 1.409 319 I HN 0.443 nan 8.210 nan 0.000 0.494 320 E N 4.471 124.625 120.200 -0.076 0.000 2.122 320 E HA 0.016 4.366 4.350 0.000 0.000 0.190 320 E C 0.324 176.844 176.600 -0.133 0.000 0.977 320 E CA 0.743 57.091 56.400 -0.088 0.000 0.820 320 E CB 0.414 30.074 29.700 -0.067 0.000 0.770 320 E HN 0.703 nan 8.360 nan 0.000 0.462 321 E N -0.534 119.549 120.200 -0.195 0.000 2.352 321 E HA 0.279 4.629 4.350 0.000 0.000 0.280 321 E C -1.620 174.740 176.600 -0.400 0.000 0.930 321 E CA -0.346 55.854 56.400 -0.334 0.000 0.765 321 E CB 2.075 31.473 29.700 -0.503 0.000 1.219 321 E HN -0.256 nan 8.360 nan 0.000 0.434 322 V N 4.921 124.646 119.914 -0.316 0.000 2.275 322 V HA 0.272 4.392 4.120 0.000 0.000 0.272 322 V C -0.826 175.162 176.094 -0.176 0.000 1.028 322 V CA -0.559 61.631 62.300 -0.184 0.000 0.810 322 V CB -0.240 31.538 31.823 -0.076 0.000 1.043 322 V HN 0.565 nan 8.190 nan 0.000 0.453 323 Y N 2.420 122.738 120.300 0.030 0.000 2.457 323 Y HA 0.274 4.825 4.550 0.000 0.000 0.341 323 Y C 1.456 177.378 175.900 0.036 0.000 1.240 323 Y CA 0.161 58.278 58.100 0.030 0.000 1.437 323 Y CB 0.605 39.087 38.460 0.036 0.000 1.328 323 Y HN 0.711 nan 8.280 nan 0.000 0.588 324 S N 1.368 117.186 115.700 0.198 0.000 2.661 324 S HA 0.265 4.735 4.470 0.000 0.000 0.265 324 S C 0.987 175.663 174.600 0.127 0.000 1.225 324 S CA -0.753 57.514 58.200 0.112 0.000 0.986 324 S CB 0.414 63.652 63.200 0.063 0.000 1.008 324 S HN 0.666 nan 8.310 nan 0.000 0.565 325 L N 0.899 122.180 121.223 0.096 0.000 2.141 325 L HA 0.232 4.572 4.340 0.000 0.000 0.209 325 L C 1.652 178.572 176.870 0.083 0.000 1.094 325 L CA 0.795 55.702 54.840 0.111 0.000 0.763 325 L CB -1.818 40.309 42.059 0.112 0.000 0.908 325 L HN 1.135 nan 8.230 nan 0.000 0.437 326 G N -0.011 108.827 108.800 0.064 0.000 2.627 326 G HA2 -0.166 3.794 3.960 0.000 0.000 0.214 326 G HA3 -0.166 3.794 3.960 0.000 0.000 0.214 326 G C -2.637 172.291 174.900 0.047 0.000 1.331 326 G CA -0.548 44.582 45.100 0.050 0.000 0.891 326 G HN 0.099 nan 8.290 nan 0.000 0.539 327 P HA 0.539 nan 4.420 nan 0.000 0.276 327 P C -0.369 176.964 177.300 0.055 0.000 1.230 327 P CA 0.023 63.149 63.100 0.043 0.000 0.776 327 P CB 0.812 32.536 31.700 0.039 0.000 0.888 328 L N 2.751 124.008 121.223 0.056 0.000 2.381 328 L HA 0.392 4.732 4.340 0.000 0.000 0.268 328 L C 0.806 177.719 176.870 0.071 0.000 0.997 328 L CA -1.096 53.785 54.840 0.069 0.000 0.818 328 L CB 1.851 43.949 42.059 0.066 0.000 1.310 328 L HN 0.394 nan 8.230 nan 0.000 0.416 329 N N 0.069 118.823 118.700 0.091 0.000 2.366 329 N HA 0.094 4.834 4.740 0.000 0.000 0.277 329 N C 0.590 176.160 175.510 0.099 0.000 1.275 329 N CA -0.562 52.545 53.050 0.096 0.000 0.964 329 N CB 0.550 39.107 38.487 0.115 0.000 1.167 329 N HN 0.470 nan 8.380 nan 0.000 0.568 330 E N -0.619 119.643 120.200 0.103 0.000 2.023 330 E HA -0.240 4.110 4.350 0.000 0.000 0.196 330 E C 1.584 178.255 176.600 0.117 0.000 1.003 330 E CA 1.363 57.820 56.400 0.096 0.000 0.809 330 E CB -0.674 29.083 29.700 0.095 0.000 0.755 330 E HN 0.684 nan 8.360 nan 0.000 0.449 331 Y N 1.950 122.268 120.300 0.031 0.000 2.102 331 Y HA -0.277 4.274 4.550 0.000 0.000 0.280 331 Y C 2.092 178.009 175.900 0.029 0.000 1.178 331 Y CA 2.528 60.645 58.100 0.027 0.000 1.146 331 Y CB -0.197 38.279 38.460 0.027 0.000 0.968 331 Y HN 0.150 nan 8.280 nan 0.000 0.504 332 E N -0.750 119.498 120.200 0.081 0.000 2.150 332 E HA -0.172 4.178 4.350 0.000 0.000 0.193 332 E C 2.270 178.861 176.600 -0.016 0.000 0.985 332 E CA 0.737 57.139 56.400 0.004 0.000 0.814 332 E CB -0.110 29.648 29.700 0.097 0.000 0.752 332 E HN 0.379 nan 8.360 nan 0.000 0.466 333 R N 0.569 121.076 120.500 0.012 0.000 2.096 333 R HA -0.090 4.250 4.340 0.000 0.000 0.235 333 R C 2.195 178.484 176.300 -0.017 0.000 1.127 333 R CA 0.839 56.946 56.100 0.011 0.000 0.968 333 R CB -0.314 30.000 30.300 0.022 0.000 0.861 333 R HN 0.226 nan 8.270 nan 0.000 0.440 334 I N -0.065 120.474 120.570 -0.052 0.000 2.353 334 I HA -0.090 4.080 4.170 0.000 0.000 0.248 334 I C 2.398 178.450 176.117 -0.109 0.000 1.119 334 I CA 1.258 62.514 61.300 -0.073 0.000 1.417 334 I CB -1.631 36.318 38.000 -0.086 0.000 1.078 334 I HN 0.183 nan 8.210 nan 0.000 0.421 335 G N 1.076 109.764 108.800 -0.186 0.000 2.422 335 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 335 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 335 G C 1.708 176.576 174.900 -0.053 0.000 1.146 335 G CA 0.618 45.612 45.100 -0.176 0.000 0.769 335 G HN 0.343 nan 8.290 nan 0.000 0.547 336 L N 0.844 122.064 121.223 -0.005 0.000 2.083 336 L HA 0.045 4.385 4.340 0.000 0.000 0.209 336 L C 2.461 179.373 176.870 0.070 0.000 1.083 336 L CA 2.482 57.369 54.840 0.079 0.000 0.752 336 L CB -0.711 41.404 42.059 0.094 0.000 0.899 336 L HN 0.267 nan 8.230 nan 0.000 0.433 337 E N 0.156 120.371 120.200 0.024 0.000 2.077 337 E HA -0.231 4.119 4.350 0.000 0.000 0.193 337 E C 2.167 178.780 176.600 0.021 0.000 0.989 337 E CA 1.734 58.146 56.400 0.020 0.000 0.800 337 E CB -0.121 29.579 29.700 0.000 0.000 0.746 337 E HN 0.544 nan 8.360 nan 0.000 0.452 338 K N -0.292 120.108 120.400 0.001 0.000 2.057 338 K HA -0.006 4.314 4.320 0.000 0.000 0.206 338 K C 2.148 178.759 176.600 0.018 0.000 1.050 338 K CA 1.068 57.353 56.287 -0.003 0.000 0.935 338 K CB -0.204 32.277 32.500 -0.032 0.000 0.715 338 K HN 0.180 nan 8.250 nan 0.000 0.439 339 A N 1.955 124.796 122.820 0.035 0.000 1.877 339 A HA -0.225 4.096 4.320 0.000 0.000 0.216 339 A C 1.895 179.552 177.584 0.122 0.000 1.186 339 A CA 1.651 53.725 52.037 0.063 0.000 0.620 339 A CB -0.350 18.696 19.000 0.078 0.000 0.822 339 A HN 0.181 nan 8.150 nan 0.000 0.443 340 K N -0.361 120.138 120.400 0.165 0.000 2.032 340 K HA -0.200 4.120 4.320 0.000 0.000 0.209 340 K C 2.239 178.907 176.600 0.112 0.000 1.048 340 K CA 1.732 58.127 56.287 0.181 0.000 0.927 340 K CB -0.204 32.370 32.500 0.123 0.000 0.712 340 K HN 0.518 nan 8.250 nan 0.000 0.441 341 K N 1.407 121.849 120.400 0.069 0.000 2.020 341 K HA -0.268 4.052 4.320 0.000 0.000 0.212 341 K C 2.173 178.797 176.600 0.040 0.000 1.050 341 K CA 2.066 58.379 56.287 0.044 0.000 0.929 341 K CB -0.025 32.489 32.500 0.024 0.000 0.714 341 K HN 0.160 nan 8.250 nan 0.000 0.443 342 E N 0.043 120.264 120.200 0.034 0.000 2.112 342 E HA -0.159 4.191 4.350 0.000 0.000 0.190 342 E C 2.038 178.659 176.600 0.034 0.000 0.979 342 E CA 0.551 56.962 56.400 0.018 0.000 0.814 342 E CB -0.022 29.677 29.700 -0.003 0.000 0.762 342 E HN 0.246 nan 8.360 nan 0.000 0.460 343 L N 0.916 122.180 121.223 0.069 0.000 2.187 343 L HA -0.084 4.256 4.340 0.000 0.000 0.213 343 L C 2.131 179.083 176.870 0.137 0.000 1.100 343 L CA 1.955 56.862 54.840 0.111 0.000 0.765 343 L CB -0.704 41.466 42.059 0.184 0.000 0.904 343 L HN 0.192 nan 8.230 nan 0.000 0.437 344 A N -0.594 122.296 122.820 0.116 0.000 1.877 344 A HA -0.081 4.239 4.320 0.000 0.000 0.216 344 A C 2.367 179.998 177.584 0.079 0.000 1.186 344 A CA 1.582 53.682 52.037 0.105 0.000 0.620 344 A CB -1.509 17.536 19.000 0.076 0.000 0.822 344 A HN 0.498 nan 8.150 nan 0.000 0.443 345 G N -0.784 108.044 108.800 0.047 0.000 2.418 345 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 345 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 345 G C 1.804 176.710 174.900 0.010 0.000 1.158 345 G CA 1.290 46.401 45.100 0.018 0.000 0.771 345 G HN 0.493 nan 8.290 nan 0.000 0.545 346 S N 0.487 116.193 115.700 0.011 0.000 2.399 346 S HA -0.038 4.432 4.470 0.000 0.000 0.231 346 S C 2.238 176.872 174.600 0.058 0.000 1.022 346 S CA 0.849 59.046 58.200 -0.005 0.000 0.983 346 S CB -0.172 63.019 63.200 -0.016 0.000 0.803 346 S HN 0.393 nan 8.310 nan 0.000 0.480 347 I N 1.020 121.665 120.570 0.125 0.000 2.233 347 I HA -0.127 4.043 4.170 0.000 0.000 0.243 347 I C 2.721 178.927 176.117 0.149 0.000 1.093 347 I CA 1.165 62.580 61.300 0.192 0.000 1.380 347 I CB -0.288 37.881 38.000 0.282 0.000 1.067 347 I HN 0.203 nan 8.210 nan 0.000 0.413 348 E N 1.672 121.938 120.200 0.110 0.000 2.077 348 E HA -0.270 4.080 4.350 0.000 0.000 0.193 348 E C 2.074 178.722 176.600 0.080 0.000 0.989 348 E CA 1.563 58.015 56.400 0.088 0.000 0.800 348 E CB -0.186 29.550 29.700 0.060 0.000 0.746 348 E HN 0.225 nan 8.360 nan 0.000 0.452 349 K N -0.779 119.647 120.400 0.043 0.000 2.074 349 K HA -0.145 4.175 4.320 0.000 0.000 0.209 349 K C 2.026 178.710 176.600 0.140 0.000 1.048 349 K CA 1.644 57.939 56.287 0.014 0.000 0.926 349 K CB -0.542 31.869 32.500 -0.147 0.000 0.713 349 K HN 0.248 nan 8.250 nan 0.000 0.444 350 G N 0.182 109.078 108.800 0.159 0.000 2.394 350 G HA2 -0.158 3.802 3.960 0.000 0.000 0.214 350 G HA3 -0.158 3.802 3.960 0.000 0.000 0.214 350 G C 1.480 176.508 174.900 0.213 0.000 1.176 350 G CA 0.633 45.869 45.100 0.226 0.000 0.786 350 G HN 0.189 nan 8.290 nan 0.000 0.533 351 V N 0.931 120.939 119.914 0.157 0.000 2.343 351 V HA -0.194 3.926 4.120 0.000 0.000 0.247 351 V C 3.040 179.208 176.094 0.124 0.000 1.051 351 V CA 2.228 64.605 62.300 0.129 0.000 1.036 351 V CB -0.412 31.484 31.823 0.121 0.000 0.654 351 V HN 0.461 nan 8.190 nan 0.000 0.451 352 S N -0.574 115.205 115.700 0.132 0.000 2.370 352 S HA -0.257 4.213 4.470 0.000 0.000 0.226 352 S C 1.912 176.591 174.600 0.130 0.000 1.033 352 S CA 2.026 60.291 58.200 0.108 0.000 1.011 352 S CB -0.515 62.746 63.200 0.102 0.000 0.852 352 S HN 0.584 nan 8.310 nan 0.000 0.457 353 F N 1.864 121.861 119.950 0.078 0.000 2.115 353 F HA -0.135 4.392 4.527 0.000 0.000 0.300 353 F C 1.790 177.602 175.800 0.021 0.000 1.092 353 F CA 1.600 59.647 58.000 0.079 0.000 1.245 353 F CB -0.214 38.860 39.000 0.123 0.000 0.995 353 F HN 0.244 nan 8.300 nan 0.000 0.481 354 I N -0.034 120.538 120.570 0.003 0.000 2.585 354 I HA -0.045 4.125 4.170 0.000 0.000 0.254 354 I C 0.886 176.938 176.117 -0.108 0.000 1.129 354 I CA 0.675 61.908 61.300 -0.112 0.000 1.455 354 I CB -1.056 36.946 38.000 0.002 0.000 1.111 354 I HN -0.068 nan 8.210 nan 0.000 0.433 355 R N 2.209 122.682 120.500 -0.045 0.000 3.641 355 R HA 0.285 4.625 4.340 0.000 0.000 0.189 355 R C -0.412 175.855 176.300 -0.055 0.000 1.706 355 R CA 0.159 56.237 56.100 -0.036 0.000 1.311 355 R CB -0.506 29.793 30.300 -0.003 0.000 1.330 355 R HN 0.189 nan 8.270 nan 0.000 0.727 356 S N 0.000 115.648 115.700 -0.087 0.000 2.498 356 S HA 0.000 4.470 4.470 0.000 0.000 0.327 356 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 356 S CB 0.000 63.135 63.200 -0.109 0.000 0.593 356 S HN 0.000 nan 8.310 nan 0.000 0.517