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 2p7h_1_D DATA FIRST_RESID 21 DATA SEQUENCE YNFDFDVXHP FXVRAFTPFF RPGNLLELGS FKGDFTSRLQ EHFNDITCVE DATA SEQUENCE ASEEAISHAQ GRLKDGITYI HSRFEDAQLP RRYDNIVLTH VLEHIDDPVA DATA SEQUENCE LLKRINDDWL AEGGRLFLVC PNANAVSRQI AVKXGIISHN SAVTEAEFAH DATA SEQUENCE GHRCTYALDT LERDASRAGL QVTYRSGIFF KALANFQWDQ ILQTDILSKE DATA SEQUENCE YLDGCYQLGQ QYPDLCASIF LLCEKG 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 21 Y HA 0.000 nan 4.550 nan 0.000 0.201 21 Y C 0.000 175.918 175.900 0.030 0.000 1.272 21 Y CA 0.000 58.127 58.100 0.045 0.000 1.940 21 Y CB 0.000 38.505 38.460 0.075 0.000 1.050 22 N N 1.222 120.052 118.700 0.217 0.000 2.287 22 N HA 0.178 4.921 4.740 0.005 0.000 0.289 22 N C -0.399 175.173 175.510 0.103 0.000 1.066 22 N CA -0.422 52.683 53.050 0.091 0.000 0.841 22 N CB 1.410 39.826 38.487 -0.118 0.000 1.599 22 N HN 0.588 nan 8.380 nan 0.000 0.476 23 F N 3.403 123.338 119.950 -0.025 0.000 2.084 23 F HA -0.023 4.507 4.527 0.005 0.000 0.296 23 F C 1.574 177.287 175.800 -0.145 0.000 1.111 23 F CA 1.634 59.564 58.000 -0.117 0.000 1.224 23 F CB 0.120 39.055 39.000 -0.109 0.000 0.991 23 F HN 0.518 nan 8.300 nan 0.000 0.471 24 D N -0.134 120.193 120.400 -0.123 0.000 2.117 24 D HA -0.176 4.467 4.640 0.005 0.000 0.197 24 D C 2.228 178.388 176.300 -0.233 0.000 0.987 24 D CA 1.402 55.300 54.000 -0.171 0.000 0.829 24 D CB -0.435 40.408 40.800 0.072 0.000 0.961 24 D HN 0.267 nan 8.370 nan 0.000 0.460 25 F N 1.171 120.826 119.950 -0.491 0.000 2.317 25 F HA 0.028 4.558 4.527 0.005 0.000 0.293 25 F C 2.109 177.699 175.800 -0.350 0.000 1.085 25 F CA 0.433 58.066 58.000 -0.612 0.000 1.390 25 F CB -0.251 38.573 39.000 -0.294 0.000 1.077 25 F HN -0.134 nan 8.300 nan 0.000 0.517 26 D N -0.594 119.783 120.400 -0.038 0.000 2.346 26 D HA 0.094 4.737 4.640 0.005 0.000 0.206 26 D C 0.782 176.974 176.300 -0.180 0.000 1.001 26 D CA 0.651 54.633 54.000 -0.030 0.000 0.871 26 D CB 0.913 41.797 40.800 0.140 0.000 0.943 26 D HN -0.014 nan 8.370 nan 0.000 0.518 30 P HA -0.117 nan 4.420 nan 0.000 0.216 30 P C 0.418 177.495 177.300 -0.371 0.000 1.150 30 P CA 1.393 64.322 63.100 -0.286 0.000 0.837 30 P CB -0.054 31.372 31.700 -0.456 0.000 0.786 34 R N 1.432 121.791 120.500 -0.235 0.000 2.094 34 R HA -0.160 4.183 4.340 0.005 0.000 0.239 34 R C 2.241 178.547 176.300 0.010 0.000 1.137 34 R CA 2.350 58.366 56.100 -0.141 0.000 0.943 34 R CB -0.408 29.715 30.300 -0.294 0.000 0.850 34 R HN 0.588 nan 8.270 nan 0.000 0.433 35 A N 0.070 122.931 122.820 0.068 0.000 1.940 35 A HA -0.163 4.160 4.320 0.005 0.000 0.219 35 A C 1.888 179.743 177.584 0.451 0.000 1.176 35 A CA 1.315 53.557 52.037 0.342 0.000 0.631 35 A CB -0.600 18.575 19.000 0.292 0.000 0.814 35 A HN 0.346 nan 8.150 nan 0.000 0.446 36 F N 0.420 120.304 119.950 -0.111 0.000 2.234 36 F HA -0.038 4.492 4.527 0.006 0.000 0.296 36 F C 2.682 178.108 175.800 -0.623 0.000 1.089 36 F CA 1.069 58.863 58.000 -0.343 0.000 1.343 36 F CB -1.690 36.705 39.000 -1.008 0.000 1.040 36 F HN 0.145 nan 8.300 nan 0.000 0.498 37 T N 1.889 116.229 114.554 -0.356 0.000 2.624 37 T HA -0.152 4.201 4.350 0.005 0.000 0.268 37 T C -0.375 174.280 174.700 -0.075 0.000 1.041 37 T CA 1.997 63.950 62.100 -0.244 0.000 1.159 37 T CB -1.409 67.434 68.868 -0.042 0.000 0.863 37 T HN 0.131 nan 8.240 nan 0.000 0.434 38 P HA 0.044 nan 4.420 nan 0.000 0.230 38 P C 0.668 177.806 177.300 -0.270 0.000 1.158 38 P CA 0.886 63.851 63.100 -0.225 0.000 0.769 38 P CB -0.247 31.208 31.700 -0.408 0.000 0.807 39 F N -2.498 117.521 119.950 0.114 0.000 2.746 39 F HA 0.228 4.759 4.527 0.006 0.000 0.297 39 F C 1.086 177.118 175.800 0.387 0.000 1.113 39 F CA -0.598 57.520 58.000 0.197 0.000 1.367 39 F CB -0.681 38.462 39.000 0.238 0.000 1.111 39 F HN -0.293 nan 8.300 nan 0.000 0.590 40 F N 2.293 122.554 119.950 0.518 0.000 2.607 40 F HA 0.106 4.636 4.527 0.005 0.000 0.374 40 F C 1.160 177.174 175.800 0.356 0.000 1.104 40 F CA -0.413 57.866 58.000 0.465 0.000 1.296 40 F CB 0.148 39.337 39.000 0.316 0.000 1.085 40 F HN -0.217 nan 8.300 nan 0.000 0.584 41 R N 4.619 125.479 120.500 0.599 0.000 2.459 41 R HA 0.317 4.660 4.340 0.005 0.000 0.281 41 R C -2.342 174.158 176.300 0.334 0.000 1.050 41 R CA -1.737 54.588 56.100 0.375 0.000 1.055 41 R CB 0.422 30.905 30.300 0.306 0.000 1.045 41 R HN 0.290 nan 8.270 nan 0.000 0.495 42 P HA 0.176 nan 4.420 nan 0.000 0.271 42 P C 0.382 177.794 177.300 0.187 0.000 1.218 42 P CA 0.255 63.443 63.100 0.147 0.000 0.780 42 P CB 0.917 32.667 31.700 0.083 0.000 0.901 43 G N 1.949 110.866 108.800 0.195 0.000 2.253 43 G HA2 -0.072 3.891 3.960 0.005 0.000 0.190 43 G HA3 -0.072 3.891 3.960 0.005 0.000 0.190 43 G C -0.908 174.147 174.900 0.258 0.000 1.274 43 G CA -0.106 45.100 45.100 0.175 0.000 1.275 43 G HN 0.871 nan 8.290 nan 0.000 0.518 44 N N 0.067 118.866 118.700 0.166 0.000 2.563 44 N HA 0.828 5.571 4.740 0.005 0.000 0.288 44 N C -0.749 174.703 175.510 -0.097 0.000 1.246 44 N CA -0.631 52.482 53.050 0.105 0.000 0.946 44 N CB 2.024 40.574 38.487 0.106 0.000 1.213 44 N HN 1.303 nan 8.380 nan 0.000 0.578 45 L N -0.690 120.400 121.223 -0.222 0.000 2.455 45 L HA 0.561 4.904 4.340 0.005 0.000 0.264 45 L C -1.913 174.746 176.870 -0.353 0.000 0.968 45 L CA -1.018 53.550 54.840 -0.453 0.000 0.827 45 L CB 1.804 43.241 42.059 -1.037 0.000 1.317 45 L HN 0.613 nan 8.230 nan 0.000 0.407 46 L N 3.918 124.883 121.223 -0.430 0.000 2.313 46 L HA 0.510 4.853 4.340 0.005 0.000 0.283 46 L C -0.648 176.017 176.870 -0.342 0.000 1.013 46 L CA 0.183 54.651 54.840 -0.620 0.000 0.816 46 L CB 1.618 43.059 42.059 -1.030 0.000 1.236 46 L HN 0.677 nan 8.230 nan 0.000 0.419 47 E N 5.494 125.534 120.200 -0.265 0.000 2.081 47 E HA 0.327 4.681 4.350 0.005 0.000 0.276 47 E C -1.359 175.204 176.600 -0.062 0.000 0.950 47 E CA -0.534 55.801 56.400 -0.108 0.000 0.776 47 E CB 0.795 30.466 29.700 -0.049 0.000 1.094 47 E HN 0.675 nan 8.360 nan 0.000 0.402 48 L N 4.019 125.228 121.223 -0.022 0.000 2.260 48 L HA 0.386 4.729 4.340 0.005 0.000 0.289 48 L C 0.808 177.821 176.870 0.238 0.000 1.057 48 L CA -0.062 54.823 54.840 0.076 0.000 0.811 48 L CB 1.122 43.097 42.059 -0.140 0.000 1.184 48 L HN 0.925 nan 8.230 nan 0.000 0.429 49 G N 1.898 110.940 108.800 0.403 0.000 2.452 49 G HA2 -0.253 3.710 3.960 0.005 0.000 0.275 49 G HA3 -0.253 3.710 3.960 0.005 0.000 0.275 49 G C 0.675 175.706 174.900 0.218 0.000 1.131 49 G CA 0.272 45.572 45.100 0.334 0.000 1.031 49 G HN 0.782 nan 8.290 nan 0.000 0.511 50 S N -0.790 115.028 115.700 0.196 0.000 2.522 50 S HA 0.362 4.835 4.470 0.005 0.000 0.227 50 S C 1.469 176.227 174.600 0.264 0.000 0.986 50 S CA 0.856 59.166 58.200 0.184 0.000 0.929 50 S CB 0.120 63.394 63.200 0.122 0.000 0.769 50 S HN 1.845 nan 8.310 nan 0.000 0.529 51 F N 2.604 122.604 119.950 0.082 0.000 3.078 51 F HA -0.391 4.139 4.527 0.005 0.000 0.250 51 F C 0.980 176.838 175.800 0.096 0.000 1.463 51 F CA 1.840 59.887 58.000 0.079 0.000 1.788 51 F CB -1.009 38.045 39.000 0.090 0.000 0.886 51 F HN 0.199 nan 8.300 nan 0.000 0.305 52 K N 1.119 121.328 120.400 -0.319 0.000 2.417 52 K HA 0.426 4.750 4.320 0.005 0.000 0.196 52 K C 0.964 177.610 176.600 0.078 0.000 1.023 52 K CA 0.647 56.801 56.287 -0.222 0.000 1.122 52 K CB -0.238 32.007 32.500 -0.426 0.000 0.850 52 K HN 0.952 nan 8.250 nan 0.000 0.521 53 G N 1.677 110.539 108.800 0.103 0.000 2.141 53 G HA2 -0.249 3.714 3.960 0.005 0.000 0.242 53 G HA3 -0.249 3.714 3.960 0.005 0.000 0.242 53 G C 0.423 175.364 174.900 0.067 0.000 0.982 53 G CA 0.364 45.526 45.100 0.103 0.000 0.662 53 G HN 0.343 nan 8.290 nan 0.000 0.527 54 D N -0.406 120.025 120.400 0.052 0.000 2.117 54 D HA -0.065 4.578 4.640 0.005 0.000 0.197 54 D C 1.922 178.242 176.300 0.033 0.000 0.987 54 D CA 1.159 55.148 54.000 -0.018 0.000 0.829 54 D CB -0.078 40.532 40.800 -0.317 0.000 0.961 54 D HN 0.412 nan 8.370 nan 0.000 0.460 55 F N 2.015 121.844 119.950 -0.203 0.000 2.206 55 F HA -0.116 4.414 4.527 0.005 0.000 0.298 55 F C 2.371 178.069 175.800 -0.169 0.000 1.090 55 F CA 1.035 58.828 58.000 -0.345 0.000 1.323 55 F CB -0.526 38.148 39.000 -0.542 0.000 1.028 55 F HN -0.157 nan 8.300 nan 0.000 0.492 56 T N -0.405 114.111 114.554 -0.064 0.000 2.720 56 T HA -0.240 4.113 4.350 0.005 0.000 0.268 56 T C 2.283 176.898 174.700 -0.142 0.000 1.037 56 T CA 1.808 63.839 62.100 -0.115 0.000 1.144 56 T CB -0.877 67.970 68.868 -0.034 0.000 0.864 56 T HN 0.437 nan 8.240 nan 0.000 0.444 57 S N 2.025 117.667 115.700 -0.096 0.000 2.400 57 S HA -0.145 4.328 4.470 0.005 0.000 0.232 57 S C 2.058 176.584 174.600 -0.123 0.000 1.025 57 S CA 0.811 58.961 58.200 -0.083 0.000 0.993 57 S CB -0.397 62.776 63.200 -0.045 0.000 0.808 57 S HN 0.489 nan 8.310 nan 0.000 0.478 58 R N 0.822 121.203 120.500 -0.198 0.000 2.075 58 R HA 0.248 4.591 4.340 0.005 0.000 0.226 58 R C 2.340 178.532 176.300 -0.181 0.000 1.114 58 R CA 1.138 57.107 56.100 -0.217 0.000 0.972 58 R CB -0.587 29.517 30.300 -0.327 0.000 0.869 58 R HN 0.390 nan 8.270 nan 0.000 0.437 59 L N 0.960 122.001 121.223 -0.303 0.000 2.191 59 L HA -0.190 4.153 4.340 0.005 0.000 0.212 59 L C 2.328 179.202 176.870 0.006 0.000 1.103 59 L CA 1.237 55.995 54.840 -0.136 0.000 0.769 59 L CB -0.398 41.510 42.059 -0.251 0.000 0.908 59 L HN 0.247 nan 8.230 nan 0.000 0.438 60 Q N -0.192 119.570 119.800 -0.063 0.000 2.291 60 Q HA -0.185 4.158 4.340 0.005 0.000 0.206 60 Q C 1.818 177.766 176.000 -0.087 0.000 0.976 60 Q CA 0.871 56.642 55.803 -0.054 0.000 0.875 60 Q CB 0.017 28.715 28.738 -0.067 0.000 0.927 60 Q HN 0.476 nan 8.270 nan 0.000 0.450 61 E N -0.323 119.801 120.200 -0.128 0.000 2.338 61 E HA -0.138 4.216 4.350 0.005 0.000 0.197 61 E C 1.307 177.621 176.600 -0.476 0.000 1.007 61 E CA 1.024 57.253 56.400 -0.285 0.000 0.849 61 E CB 0.011 29.503 29.700 -0.348 0.000 0.774 61 E HN 0.563 nan 8.360 nan 0.000 0.506 62 H N -2.145 116.811 119.070 -0.189 0.000 2.788 62 H HA 0.228 4.787 4.556 0.005 0.000 0.262 62 H C -0.060 174.833 175.328 -0.725 0.000 0.968 62 H CA 0.154 55.953 56.048 -0.415 0.000 1.218 62 H CB 0.722 30.227 29.762 -0.429 0.000 1.443 62 H HN 0.000 nan 8.280 nan 0.000 0.478 63 F N 1.855 121.722 119.950 -0.138 0.000 2.569 63 F HA 0.137 4.668 4.527 0.006 0.000 0.312 63 F C 0.752 176.478 175.800 -0.122 0.000 1.109 63 F CA -1.046 56.863 58.000 -0.151 0.000 0.919 63 F CB 1.518 40.395 39.000 -0.205 0.000 1.211 63 F HN -0.054 nan 8.300 nan 0.000 0.446 64 N N -0.760 117.974 118.700 0.057 0.000 2.325 64 N HA 0.027 4.770 4.740 0.005 0.000 0.182 64 N C -0.505 175.020 175.510 0.025 0.000 1.088 64 N CA 0.243 53.302 53.050 0.014 0.000 0.879 64 N CB 0.209 38.687 38.487 -0.016 0.000 0.983 64 N HN 0.383 nan 8.380 nan 0.000 0.471 65 D N 0.661 121.104 120.400 0.070 0.000 2.432 65 D HA 0.362 5.005 4.640 0.005 0.000 0.265 65 D C -1.067 175.232 176.300 -0.002 0.000 1.160 65 D CA -0.410 53.611 54.000 0.036 0.000 0.911 65 D CB 0.109 40.944 40.800 0.058 0.000 1.052 65 D HN 0.161 nan 8.370 nan 0.000 0.508 66 I N 1.544 122.072 120.570 -0.070 0.000 2.509 66 I HA 0.347 4.520 4.170 0.005 0.000 0.293 66 I C 0.020 176.018 176.117 -0.198 0.000 1.020 66 I CA -0.628 60.578 61.300 -0.158 0.000 1.088 66 I CB 2.423 40.316 38.000 -0.178 0.000 1.267 66 I HN 0.018 nan 8.210 nan 0.000 0.430 67 T N 4.263 118.672 114.554 -0.241 0.000 2.812 67 T HA 0.410 4.764 4.350 0.005 0.000 0.282 67 T C -0.844 173.667 174.700 -0.316 0.000 0.990 67 T CA -0.346 61.589 62.100 -0.276 0.000 0.960 67 T CB 1.013 69.724 68.868 -0.261 0.000 0.948 67 T HN 0.513 nan 8.240 nan 0.000 0.438 68 C N 3.438 122.573 119.300 -0.275 0.000 2.345 68 C HA 0.713 5.176 4.460 0.005 0.000 0.323 68 C C 0.088 175.035 174.990 -0.071 0.000 1.276 68 C CA -0.831 58.087 59.018 -0.167 0.000 1.543 68 C CB 0.504 28.155 27.740 -0.148 0.000 2.211 68 C HN 0.692 nan 8.230 nan 0.000 0.493 69 V N 3.307 123.206 119.914 -0.025 0.000 2.417 69 V HA 0.685 4.808 4.120 0.005 0.000 0.291 69 V C -0.420 175.731 176.094 0.095 0.000 1.024 69 V CA -0.083 62.238 62.300 0.035 0.000 0.861 69 V CB 1.562 33.412 31.823 0.046 0.000 0.985 69 V HN 0.870 nan 8.190 nan 0.000 0.436 70 E N 3.556 123.800 120.200 0.074 0.000 2.304 70 E HA 0.690 5.043 4.350 0.005 0.000 0.277 70 E C 0.164 176.815 176.600 0.086 0.000 0.898 70 E CA -0.018 56.428 56.400 0.077 0.000 0.764 70 E CB 1.996 31.777 29.700 0.137 0.000 1.216 70 E HN 0.554 nan 8.360 nan 0.000 0.419 71 A N 3.063 125.881 122.820 -0.004 0.000 2.021 71 A HA 0.086 4.409 4.320 0.005 0.000 0.216 71 A C 1.076 178.775 177.584 0.191 0.000 1.163 71 A CA 0.860 52.909 52.037 0.019 0.000 0.676 71 A CB -0.041 18.888 19.000 -0.119 0.000 0.818 71 A HN 0.429 nan 8.150 nan 0.000 0.453 72 S N -0.016 115.772 115.700 0.148 0.000 2.448 72 S HA 0.163 4.636 4.470 0.005 0.000 0.279 72 S C 0.860 175.448 174.600 -0.020 0.000 1.195 72 S CA 0.010 58.278 58.200 0.112 0.000 1.051 72 S CB 0.782 64.057 63.200 0.125 0.000 0.948 72 S HN 0.515 nan 8.310 nan 0.000 0.493 73 E N 3.429 123.563 120.200 -0.109 0.000 2.085 73 E HA -0.233 4.120 4.350 0.005 0.000 0.194 73 E C 1.658 178.114 176.600 -0.239 0.000 0.994 73 E CA 1.677 57.819 56.400 -0.432 0.000 0.801 73 E CB -0.135 29.392 29.700 -0.288 0.000 0.743 73 E HN 0.935 nan 8.360 nan 0.000 0.453 74 E N -0.237 119.887 120.200 -0.125 0.000 2.051 74 E HA -0.222 4.132 4.350 0.005 0.000 0.192 74 E C 1.950 178.473 176.600 -0.129 0.000 0.991 74 E CA 1.119 57.457 56.400 -0.102 0.000 0.799 74 E CB -0.178 29.483 29.700 -0.065 0.000 0.748 74 E HN 0.347 nan 8.360 nan 0.000 0.449 75 A N 1.272 123.994 122.820 -0.163 0.000 1.858 75 A HA -0.186 4.137 4.320 0.005 0.000 0.216 75 A C 2.268 179.756 177.584 -0.160 0.000 1.190 75 A CA 1.383 53.250 52.037 -0.283 0.000 0.617 75 A CB -0.715 18.055 19.000 -0.383 0.000 0.827 75 A HN 0.472 nan 8.150 nan 0.000 0.443 76 I N -0.428 120.068 120.570 -0.123 0.000 2.394 76 I HA -0.199 3.974 4.170 0.005 0.000 0.251 76 I C 2.400 178.396 176.117 -0.202 0.000 1.136 76 I CA 1.445 62.685 61.300 -0.101 0.000 1.425 76 I CB -0.007 37.950 38.000 -0.072 0.000 1.079 76 I HN 0.277 nan 8.210 nan 0.000 0.425 77 S N -0.305 115.274 115.700 -0.202 0.000 2.368 77 S HA -0.252 4.221 4.470 0.005 0.000 0.224 77 S C 1.966 176.472 174.600 -0.157 0.000 1.029 77 S CA 1.127 59.204 58.200 -0.205 0.000 0.988 77 S CB -0.547 62.556 63.200 -0.163 0.000 0.838 77 S HN 0.578 nan 8.310 nan 0.000 0.462 78 H N 1.720 120.679 119.070 -0.186 0.000 2.319 78 H HA -0.099 4.460 4.556 0.005 0.000 0.299 78 H C 2.263 177.509 175.328 -0.138 0.000 1.092 78 H CA 1.731 57.688 56.048 -0.152 0.000 1.302 78 H CB -0.430 29.236 29.762 -0.160 0.000 1.373 78 H HN 0.376 nan 8.280 nan 0.000 0.497 79 A N 0.958 123.756 122.820 -0.037 0.000 1.883 79 A HA -0.236 4.087 4.320 0.005 0.000 0.217 79 A C 2.472 179.987 177.584 -0.116 0.000 1.186 79 A CA 1.902 53.928 52.037 -0.018 0.000 0.624 79 A CB -0.756 18.310 19.000 0.110 0.000 0.822 79 A HN 0.600 nan 8.150 nan 0.000 0.444 80 Q N -0.906 118.686 119.800 -0.347 0.000 2.135 80 Q HA -0.129 4.214 4.340 0.005 0.000 0.204 80 Q C 2.188 178.053 176.000 -0.226 0.000 0.981 80 Q CA 1.281 56.808 55.803 -0.461 0.000 0.856 80 Q CB -0.493 27.853 28.738 -0.654 0.000 0.902 80 Q HN 0.712 nan 8.270 nan 0.000 0.425 81 G N 1.445 110.103 108.800 -0.237 0.000 2.442 81 G HA2 -0.284 3.679 3.960 0.005 0.000 0.219 81 G HA3 -0.284 3.679 3.960 0.005 0.000 0.219 81 G C 1.371 176.164 174.900 -0.178 0.000 1.141 81 G CA 1.160 46.137 45.100 -0.206 0.000 0.763 81 G HN 0.359 nan 8.290 nan 0.000 0.554 82 R N -1.018 119.364 120.500 -0.197 0.000 2.397 82 R HA 0.517 4.860 4.340 0.005 0.000 0.241 82 R C 0.417 176.679 176.300 -0.063 0.000 0.914 82 R CA -0.145 55.867 56.100 -0.147 0.000 1.071 82 R CB -0.284 29.892 30.300 -0.207 0.000 1.116 82 R HN 0.279 nan 8.270 nan 0.000 0.524 83 L N 0.245 121.456 121.223 -0.020 0.000 2.313 83 L HA 0.466 4.809 4.340 0.005 0.000 0.268 83 L C -0.017 176.864 176.870 0.019 0.000 1.010 83 L CA -1.391 53.462 54.840 0.021 0.000 0.814 83 L CB 1.854 43.968 42.059 0.091 0.000 1.304 83 L HN -0.116 nan 8.230 nan 0.000 0.441 84 K N -0.411 119.993 120.400 0.006 0.000 2.118 84 K HA 0.160 4.483 4.320 0.005 0.000 0.240 84 K C -0.725 175.886 176.600 0.018 0.000 1.035 84 K CA -0.789 55.498 56.287 -0.001 0.000 0.899 84 K CB 0.420 32.907 32.500 -0.020 0.000 1.085 84 K HN 0.504 nan 8.250 nan 0.000 0.498 85 D N -0.491 119.914 120.400 0.009 0.000 2.363 85 D HA 0.357 5.000 4.640 0.005 0.000 0.240 85 D C 1.151 177.448 176.300 -0.004 0.000 1.236 85 D CA 1.412 55.421 54.000 0.015 0.000 0.927 85 D CB 0.366 41.170 40.800 0.006 0.000 1.150 85 D HN 0.784 nan 8.370 nan 0.000 0.458 86 G N -0.105 108.691 108.800 -0.006 0.000 2.165 86 G HA2 -0.172 3.791 3.960 0.005 0.000 0.226 86 G HA3 -0.172 3.791 3.960 0.005 0.000 0.226 86 G C -0.190 174.668 174.900 -0.070 0.000 1.035 86 G CA -0.390 44.693 45.100 -0.027 0.000 0.744 86 G HN 0.321 nan 8.290 nan 0.000 0.501 87 I N 1.104 121.612 120.570 -0.103 0.000 2.436 87 I HA 0.364 4.537 4.170 0.005 0.000 0.289 87 I C 0.248 176.171 176.117 -0.323 0.000 1.010 87 I CA -0.377 60.746 61.300 -0.295 0.000 1.098 87 I CB 1.746 39.443 38.000 -0.505 0.000 1.266 87 I HN -0.007 nan 8.210 nan 0.000 0.434 88 T N 6.395 120.764 114.554 -0.309 0.000 2.743 88 T HA 0.438 4.791 4.350 0.005 0.000 0.293 88 T C -0.538 173.968 174.700 -0.323 0.000 0.945 88 T CA -0.114 61.870 62.100 -0.195 0.000 1.030 88 T CB 0.082 68.899 68.868 -0.085 0.000 0.912 88 T HN 0.157 nan 8.240 nan 0.000 0.483 89 Y N 2.824 123.114 120.300 -0.015 0.000 2.330 89 Y HA 0.522 5.074 4.550 0.005 0.000 0.336 89 Y C 0.533 176.435 175.900 0.003 0.000 1.036 89 Y CA -1.109 56.983 58.100 -0.012 0.000 1.125 89 Y CB 0.871 39.324 38.460 -0.012 0.000 1.194 89 Y HN 0.452 nan 8.280 nan 0.000 0.469 90 I N 3.881 124.532 120.570 0.135 0.000 2.420 90 I HA 0.107 4.280 4.170 0.005 0.000 0.282 90 I C -0.352 175.848 176.117 0.137 0.000 1.019 90 I CA -0.448 60.908 61.300 0.093 0.000 1.130 90 I CB 0.949 38.952 38.000 0.004 0.000 1.262 90 I HN 0.707 nan 8.210 nan 0.000 0.454 91 H N 6.252 125.343 119.070 0.035 0.000 3.008 91 H HA 0.381 4.941 4.556 0.007 0.000 0.268 91 H C -0.744 174.580 175.328 -0.006 0.000 1.323 91 H CA 0.104 56.159 56.048 0.012 0.000 1.401 91 H CB 0.740 30.507 29.762 0.008 0.000 1.556 91 H HN 0.609 nan 8.280 nan 0.000 0.502 92 S N 4.249 119.888 115.700 -0.102 0.000 2.565 92 S HA 0.345 4.818 4.470 0.005 0.000 0.269 92 S C -0.883 173.608 174.600 -0.181 0.000 1.153 92 S CA -0.951 57.144 58.200 -0.174 0.000 0.835 92 S CB 1.378 64.538 63.200 -0.066 0.000 1.122 92 S HN 0.768 nan 8.310 nan 0.000 0.462 93 R N 1.082 121.480 120.500 -0.170 0.000 2.679 93 R HA 0.295 4.638 4.340 0.005 0.000 0.269 93 R C 0.489 176.742 176.300 -0.079 0.000 1.076 93 R CA -0.110 55.867 56.100 -0.205 0.000 1.160 93 R CB 0.062 30.303 30.300 -0.098 0.000 1.054 93 R HN 0.588 nan 8.270 nan 0.000 0.507 94 F N 1.152 121.178 119.950 0.126 0.000 2.171 94 F HA -0.184 4.346 4.527 0.004 0.000 0.300 94 F C 2.257 178.214 175.800 0.261 0.000 1.090 94 F CA 1.562 59.708 58.000 0.244 0.000 1.293 94 F CB -0.532 38.631 39.000 0.270 0.000 1.013 94 F HN 0.670 nan 8.300 nan 0.000 0.486 95 E N -0.444 119.934 120.200 0.296 0.000 2.268 95 E HA -0.158 4.195 4.350 0.005 0.000 0.195 95 E C 0.727 177.426 176.600 0.164 0.000 0.995 95 E CA 1.501 58.017 56.400 0.193 0.000 0.836 95 E CB -0.359 29.412 29.700 0.118 0.000 0.763 95 E HN 0.326 nan 8.360 nan 0.000 0.491 96 D N 0.949 121.438 120.400 0.147 0.000 2.379 96 D HA 0.164 4.808 4.640 0.005 0.000 0.208 96 D C 0.177 176.561 176.300 0.139 0.000 1.065 96 D CA 0.311 54.376 54.000 0.108 0.000 0.848 96 D CB 0.493 41.318 40.800 0.042 0.000 0.949 96 D HN 0.239 nan 8.370 nan 0.000 0.509 97 A N 1.285 124.235 122.820 0.217 0.000 2.492 97 A HA 0.117 4.440 4.320 0.005 0.000 0.254 97 A C 0.373 178.098 177.584 0.234 0.000 1.091 97 A CA 0.142 52.291 52.037 0.188 0.000 0.768 97 A CB 0.261 19.371 19.000 0.183 0.000 1.028 97 A HN -0.056 nan 8.150 nan 0.000 0.498 98 Q N 2.905 122.789 119.800 0.140 0.000 2.425 98 Q HA 0.384 4.728 4.340 0.005 0.000 0.254 98 Q C -0.993 175.067 176.000 0.100 0.000 1.032 98 Q CA -0.109 55.783 55.803 0.149 0.000 0.798 98 Q CB 1.431 30.231 28.738 0.104 0.000 1.210 98 Q HN 0.702 nan 8.270 nan 0.000 0.491 99 L N 3.995 125.288 121.223 0.117 0.000 2.334 99 L HA 0.311 4.655 4.340 0.005 0.000 0.277 99 L C -0.881 176.045 176.870 0.093 0.000 1.075 99 L CA -1.493 53.381 54.840 0.056 0.000 0.804 99 L CB 0.616 42.644 42.059 -0.051 0.000 1.174 99 L HN 0.378 nan 8.230 nan 0.000 0.438 100 P HA 0.073 nan 4.420 nan 0.000 0.231 100 P C 0.158 177.442 177.300 -0.027 0.000 1.168 100 P CA 0.739 63.859 63.100 0.033 0.000 0.779 100 P CB 0.578 32.296 31.700 0.030 0.000 0.844 101 R N -1.442 118.990 120.500 -0.114 0.000 2.906 101 R HA 0.573 4.917 4.340 0.005 0.000 0.258 101 R C 0.031 176.043 176.300 -0.480 0.000 1.156 101 R CA -0.714 55.194 56.100 -0.320 0.000 0.996 101 R CB 1.441 31.445 30.300 -0.493 0.000 1.259 101 R HN -0.180 nan 8.270 nan 0.000 0.462 102 R N -0.077 120.120 120.500 -0.505 0.000 2.873 102 R HA 0.508 4.851 4.340 0.005 0.000 0.264 102 R C -1.117 174.821 176.300 -0.604 0.000 1.026 102 R CA -0.805 55.072 56.100 -0.370 0.000 1.002 102 R CB 1.388 31.661 30.300 -0.044 0.000 1.174 102 R HN 0.432 nan 8.270 nan 0.000 0.488 103 Y N -0.406 119.919 120.300 0.042 0.000 2.462 103 Y HA 0.185 4.738 4.550 0.004 0.000 0.346 103 Y C 0.654 176.575 175.900 0.036 0.000 0.976 103 Y CA -0.792 57.315 58.100 0.011 0.000 1.044 103 Y CB 1.768 40.209 38.460 -0.030 0.000 1.230 103 Y HN 0.558 nan 8.280 nan 0.000 0.455 104 D N 0.590 121.087 120.400 0.162 0.000 2.234 104 D HA -0.044 4.599 4.640 0.005 0.000 0.205 104 D C -0.387 176.033 176.300 0.200 0.000 0.962 104 D CA 1.208 55.302 54.000 0.156 0.000 0.855 104 D CB 0.358 41.252 40.800 0.157 0.000 0.951 104 D HN 0.517 nan 8.370 nan 0.000 0.500 105 N N 0.386 119.185 118.700 0.165 0.000 2.310 105 N HA 0.378 5.122 4.740 0.005 0.000 0.292 105 N C -0.843 174.728 175.510 0.102 0.000 1.049 105 N CA -0.348 52.830 53.050 0.214 0.000 0.849 105 N CB 2.908 41.431 38.487 0.060 0.000 1.532 105 N HN -0.094 nan 8.380 nan 0.000 0.479 106 I N 1.644 122.326 120.570 0.187 0.000 2.466 106 I HA 0.336 4.509 4.170 0.005 0.000 0.289 106 I C -0.451 175.750 176.117 0.140 0.000 1.026 106 I CA -0.982 60.363 61.300 0.074 0.000 1.078 106 I CB 2.355 40.402 38.000 0.078 0.000 1.249 106 I HN 0.033 nan 8.210 nan 0.000 0.429 107 V N 7.067 127.009 119.914 0.046 0.000 2.398 107 V HA 0.392 4.515 4.120 0.005 0.000 0.286 107 V C -0.451 175.676 176.094 0.055 0.000 1.026 107 V CA -0.537 61.813 62.300 0.084 0.000 0.868 107 V CB 1.917 33.827 31.823 0.145 0.000 0.982 107 V HN 0.437 nan 8.190 nan 0.000 0.443 108 L N 5.419 126.679 121.223 0.063 0.000 2.490 108 L HA 0.574 4.917 4.340 0.005 0.000 0.256 108 L C -0.255 176.656 176.870 0.069 0.000 1.089 108 L CA 0.474 55.333 54.840 0.032 0.000 0.916 108 L CB 1.564 43.615 42.059 -0.012 0.000 1.188 108 L HN 0.668 nan 8.230 nan 0.000 0.476 109 T N 2.321 116.908 114.554 0.055 0.000 2.786 109 T HA 0.382 4.735 4.350 0.005 0.000 0.283 109 T C -0.055 174.727 174.700 0.137 0.000 0.992 109 T CA -0.163 61.971 62.100 0.056 0.000 0.954 109 T CB 0.538 69.298 68.868 -0.180 0.000 0.934 109 T HN 0.599 nan 8.240 nan 0.000 0.440 110 H N 1.538 120.619 119.070 0.019 0.000 2.692 110 H HA -0.146 4.413 4.556 0.005 0.000 0.316 110 H C 0.522 175.918 175.328 0.113 0.000 1.176 110 H CA -0.072 56.017 56.048 0.069 0.000 1.142 110 H CB -1.138 28.668 29.762 0.073 0.000 1.475 110 H HN 0.348 nan 8.280 nan 0.000 0.423 111 V N -0.508 119.527 119.914 0.202 0.000 3.137 111 V HA -0.081 4.042 4.120 0.005 0.000 0.236 111 V C 1.995 178.225 176.094 0.228 0.000 1.260 111 V CA 0.812 63.232 62.300 0.200 0.000 1.244 111 V CB 0.081 31.994 31.823 0.150 0.000 1.016 111 V HN 0.225 nan 8.190 nan 0.000 0.477 112 L N 1.795 123.108 121.223 0.150 0.000 2.131 112 L HA -0.141 4.202 4.340 0.005 0.000 0.210 112 L C 2.602 179.603 176.870 0.219 0.000 1.092 112 L CA 2.200 57.133 54.840 0.156 0.000 0.759 112 L CB -0.588 41.522 42.059 0.084 0.000 0.903 112 L HN 0.583 nan 8.230 nan 0.000 0.435 113 E N -1.668 118.628 120.200 0.160 0.000 2.409 113 E HA -0.249 4.104 4.350 0.005 0.000 0.198 113 E C 1.281 177.762 176.600 -0.198 0.000 1.024 113 E CA 1.370 57.747 56.400 -0.039 0.000 0.861 113 E CB -0.711 28.844 29.700 -0.241 0.000 0.788 113 E HN 0.687 nan 8.360 nan 0.000 0.521 114 H N 0.094 119.122 119.070 -0.070 0.000 2.553 114 H HA 0.191 4.750 4.556 0.005 0.000 0.265 114 H C 0.356 175.693 175.328 0.014 0.000 0.964 114 H CA -0.148 55.879 56.048 -0.036 0.000 1.156 114 H CB 0.738 30.503 29.762 0.004 0.000 1.411 114 H HN 0.084 nan 8.280 nan 0.000 0.558 115 I N 2.007 122.675 120.570 0.163 0.000 2.342 115 I HA -0.027 4.146 4.170 0.005 0.000 0.291 115 I C 0.919 177.091 176.117 0.091 0.000 1.010 115 I CA -0.256 61.132 61.300 0.147 0.000 1.308 115 I CB 1.443 39.539 38.000 0.159 0.000 1.400 115 I HN 0.006 nan 8.210 nan 0.000 0.488 116 D N 2.763 123.209 120.400 0.078 0.000 2.117 116 D HA -0.150 4.493 4.640 0.005 0.000 0.197 116 D C 0.698 177.030 176.300 0.054 0.000 0.987 116 D CA 1.719 55.751 54.000 0.054 0.000 0.829 116 D CB 0.166 40.996 40.800 0.050 0.000 0.961 116 D HN 0.459 nan 8.370 nan 0.000 0.460 117 D N -0.719 119.718 120.400 0.062 0.000 2.456 117 D HA 0.111 4.754 4.640 0.005 0.000 0.287 117 D C -1.799 174.537 176.300 0.059 0.000 1.186 117 D CA -2.013 52.019 54.000 0.052 0.000 0.916 117 D CB 1.184 42.010 40.800 0.042 0.000 1.029 117 D HN -0.059 nan 8.370 nan 0.000 0.498 118 P HA -0.138 nan 4.420 nan 0.000 0.216 118 P C 1.636 178.966 177.300 0.050 0.000 1.150 118 P CA 0.443 63.599 63.100 0.093 0.000 0.837 118 P CB 0.582 32.394 31.700 0.185 0.000 0.786 119 V N 0.718 120.659 119.914 0.044 0.000 2.407 119 V HA -0.219 3.904 4.120 0.005 0.000 0.248 119 V C 2.795 178.879 176.094 -0.015 0.000 1.055 119 V CA 2.096 64.403 62.300 0.012 0.000 1.049 119 V CB -1.657 30.175 31.823 0.015 0.000 0.662 119 V HN 0.118 nan 8.190 nan 0.000 0.455 120 A N -0.249 122.565 122.820 -0.009 0.000 1.930 120 A HA -0.155 4.168 4.320 0.005 0.000 0.217 120 A C 2.134 179.680 177.584 -0.064 0.000 1.175 120 A CA 1.853 53.872 52.037 -0.031 0.000 0.627 120 A CB -0.484 18.510 19.000 -0.010 0.000 0.815 120 A HN 0.442 nan 8.150 nan 0.000 0.443 121 L N -0.023 121.175 121.223 -0.042 0.000 2.017 121 L HA -0.080 4.263 4.340 0.005 0.000 0.208 121 L C 2.250 179.045 176.870 -0.124 0.000 1.073 121 L CA 1.697 56.487 54.840 -0.082 0.000 0.745 121 L CB -0.630 41.398 42.059 -0.051 0.000 0.894 121 L HN 0.399 nan 8.230 nan 0.000 0.432 122 L N -0.452 120.721 121.223 -0.083 0.000 2.127 122 L HA -0.245 4.098 4.340 0.005 0.000 0.211 122 L C 2.623 179.431 176.870 -0.103 0.000 1.089 122 L CA 1.648 56.438 54.840 -0.084 0.000 0.757 122 L CB -0.677 41.344 42.059 -0.064 0.000 0.899 122 L HN 0.353 nan 8.230 nan 0.000 0.434 123 K N 0.465 120.800 120.400 -0.108 0.000 2.097 123 K HA -0.223 4.100 4.320 0.005 0.000 0.205 123 K C 2.311 178.797 176.600 -0.191 0.000 1.050 123 K CA 1.137 57.352 56.287 -0.120 0.000 0.938 123 K CB 0.080 32.523 32.500 -0.095 0.000 0.718 123 K HN 0.009 nan 8.250 nan 0.000 0.442 124 R N 0.992 121.321 120.500 -0.284 0.000 2.081 124 R HA -0.048 4.295 4.340 0.005 0.000 0.235 124 R C 2.040 177.991 176.300 -0.582 0.000 1.131 124 R CA 1.530 57.312 56.100 -0.530 0.000 0.960 124 R CB -0.333 29.517 30.300 -0.750 0.000 0.856 124 R HN 0.243 nan 8.270 nan 0.000 0.436 125 I N 0.396 120.761 120.570 -0.342 0.000 2.179 125 I HA -0.288 3.885 4.170 0.005 0.000 0.242 125 I C 2.107 178.199 176.117 -0.042 0.000 1.088 125 I CA 1.746 63.004 61.300 -0.070 0.000 1.357 125 I CB -0.449 37.571 38.000 0.033 0.000 1.051 125 I HN 0.333 nan 8.210 nan 0.000 0.409 126 N N 0.760 119.411 118.700 -0.081 0.000 2.142 126 N HA -0.193 4.550 4.740 0.005 0.000 0.186 126 N C 1.416 176.893 175.510 -0.056 0.000 1.023 126 N CA 1.647 54.665 53.050 -0.053 0.000 0.852 126 N CB 0.059 38.509 38.487 -0.062 0.000 0.998 126 N HN 0.173 nan 8.380 nan 0.000 0.424 127 D N -0.881 119.457 120.400 -0.104 0.000 2.271 127 D HA 0.003 4.646 4.640 0.005 0.000 0.206 127 D C 0.618 176.866 176.300 -0.086 0.000 0.967 127 D CA 0.833 54.778 54.000 -0.091 0.000 0.867 127 D CB 0.107 40.840 40.800 -0.111 0.000 0.960 127 D HN 0.336 nan 8.370 nan 0.000 0.509 128 D N -1.767 118.546 120.400 -0.145 0.000 2.434 128 D HA 0.021 4.665 4.640 0.005 0.000 0.288 128 D C 1.535 177.919 176.300 0.140 0.000 1.083 128 D CA 0.074 54.012 54.000 -0.104 0.000 0.903 128 D CB 0.351 40.959 40.800 -0.320 0.000 1.476 128 D HN 0.181 nan 8.370 nan 0.000 0.502 129 W N 1.354 122.690 121.300 0.061 0.000 2.683 129 W HA 0.355 5.018 4.660 0.005 0.000 0.267 129 W C 0.782 177.389 176.519 0.146 0.000 1.243 129 W CA -0.296 57.125 57.345 0.127 0.000 1.380 129 W CB -0.431 29.098 29.460 0.115 0.000 1.063 129 W HN -0.170 nan 8.180 nan 0.000 0.599 130 L N 1.579 122.976 121.223 0.289 0.000 2.455 130 L HA 0.247 4.591 4.340 0.005 0.000 0.272 130 L C 0.957 177.906 176.870 0.132 0.000 1.174 130 L CA -0.470 54.484 54.840 0.191 0.000 0.869 130 L CB 0.296 42.418 42.059 0.106 0.000 1.130 130 L HN -0.221 nan 8.230 nan 0.000 0.474 131 A N 4.461 127.346 122.820 0.109 0.000 2.406 131 A HA 0.154 4.477 4.320 0.005 0.000 0.243 131 A C 0.163 177.776 177.584 0.049 0.000 1.082 131 A CA -0.559 51.511 52.037 0.054 0.000 0.786 131 A CB 0.165 19.186 19.000 0.034 0.000 1.029 131 A HN 0.670 nan 8.150 nan 0.000 0.495 132 E N 0.184 120.403 120.200 0.032 0.000 2.465 132 E HA 0.278 4.632 4.350 0.005 0.000 0.260 132 E C 1.236 177.858 176.600 0.036 0.000 0.980 132 E CA 1.421 57.837 56.400 0.028 0.000 0.927 132 E CB 0.390 30.101 29.700 0.019 0.000 0.934 132 E HN 1.419 nan 8.360 nan 0.000 0.459 133 G N 2.544 111.366 108.800 0.036 0.000 2.179 133 G HA2 -0.269 3.694 3.960 0.005 0.000 0.260 133 G HA3 -0.269 3.694 3.960 0.005 0.000 0.260 133 G C 0.704 175.643 174.900 0.064 0.000 0.977 133 G CA 0.173 45.301 45.100 0.047 0.000 0.641 133 G HN 0.784 nan 8.290 nan 0.000 0.533 134 G N -0.510 108.329 108.800 0.065 0.000 2.539 134 G HA2 0.577 4.540 3.960 0.005 0.000 0.258 134 G HA3 0.577 4.540 3.960 0.005 0.000 0.258 134 G C -0.023 174.910 174.900 0.055 0.000 1.202 134 G CA -0.434 44.720 45.100 0.089 0.000 0.851 134 G HN 0.536 nan 8.290 nan 0.000 0.556 135 R N -0.362 120.178 120.500 0.068 0.000 2.621 135 R HA 0.389 4.732 4.340 0.005 0.000 0.292 135 R C -1.234 175.001 176.300 -0.108 0.000 0.969 135 R CA -0.867 55.182 56.100 -0.085 0.000 0.887 135 R CB 2.170 32.364 30.300 -0.177 0.000 1.180 135 R HN 0.377 nan 8.270 nan 0.000 0.450 136 L N 3.344 124.437 121.223 -0.216 0.000 2.275 136 L HA 0.459 4.803 4.340 0.005 0.000 0.288 136 L C -1.347 175.308 176.870 -0.358 0.000 1.046 136 L CA -0.060 54.690 54.840 -0.150 0.000 0.805 136 L CB 0.608 42.615 42.059 -0.086 0.000 1.193 136 L HN 0.470 nan 8.230 nan 0.000 0.426 137 F N 6.660 126.531 119.950 -0.133 0.000 2.309 137 F HA 0.388 4.918 4.527 0.005 0.000 0.366 137 F C -0.259 175.481 175.800 -0.100 0.000 1.104 137 F CA -0.482 57.378 58.000 -0.234 0.000 1.179 137 F CB 0.887 39.356 39.000 -0.886 0.000 1.437 137 F HN 0.307 nan 8.300 nan 0.000 0.528 138 L N 5.030 126.347 121.223 0.157 0.000 2.280 138 L HA 0.751 5.094 4.340 0.005 0.000 0.287 138 L C -1.016 175.990 176.870 0.226 0.000 1.023 138 L CA -0.517 54.393 54.840 0.115 0.000 0.819 138 L CB 1.057 43.117 42.059 0.001 0.000 1.212 138 L HN 0.237 nan 8.230 nan 0.000 0.420 139 V N 4.730 124.765 119.914 0.201 0.000 2.623 139 V HA 0.568 4.691 4.120 0.005 0.000 0.304 139 V C -0.636 175.594 176.094 0.227 0.000 1.054 139 V CA -0.491 61.965 62.300 0.260 0.000 0.882 139 V CB 1.664 33.657 31.823 0.283 0.000 1.002 139 V HN 0.903 nan 8.190 nan 0.000 0.424 140 C N 5.421 124.808 119.300 0.145 0.000 2.802 140 C HA 0.646 5.109 4.460 0.005 0.000 0.307 140 C C -2.701 172.240 174.990 -0.082 0.000 1.222 140 C CA -1.462 57.546 59.018 -0.016 0.000 1.580 140 C CB 2.686 30.438 27.740 0.019 0.000 2.119 140 C HN 0.618 nan 8.230 nan 0.000 0.479 141 P HA 0.081 nan 4.420 nan 0.000 0.265 141 P C -0.899 176.419 177.300 0.031 0.000 1.193 141 P CA 0.271 63.294 63.100 -0.128 0.000 0.765 141 P CB 0.353 31.966 31.700 -0.145 0.000 0.823 142 N N 1.946 120.696 118.700 0.084 0.000 2.422 142 N HA 0.300 5.043 4.740 0.005 0.000 0.266 142 N C 1.177 176.730 175.510 0.071 0.000 1.007 142 N CA -0.380 52.724 53.050 0.091 0.000 0.941 142 N CB 0.777 39.322 38.487 0.098 0.000 1.115 142 N HN 0.271 nan 8.380 nan 0.000 0.492 143 A N 3.958 126.818 122.820 0.066 0.000 1.948 143 A HA -0.194 4.129 4.320 0.005 0.000 0.220 143 A C 1.222 178.827 177.584 0.034 0.000 1.177 143 A CA 1.520 53.582 52.037 0.042 0.000 0.636 143 A CB -0.294 18.732 19.000 0.042 0.000 0.815 143 A HN 0.777 nan 8.150 nan 0.000 0.449 144 N N -0.270 118.452 118.700 0.038 0.000 2.235 144 N HA 0.315 5.058 4.740 0.005 0.000 0.209 144 N C 0.289 175.796 175.510 -0.005 0.000 1.122 144 N CA 0.610 53.673 53.050 0.021 0.000 0.845 144 N CB -0.111 38.393 38.487 0.028 0.000 1.004 144 N HN 0.470 nan 8.380 nan 0.000 0.499 145 A N 0.307 123.131 122.820 0.006 0.000 2.587 145 A HA 0.048 4.371 4.320 0.005 0.000 0.235 145 A C 1.694 179.252 177.584 -0.045 0.000 1.044 145 A CA -0.110 51.918 52.037 -0.016 0.000 0.754 145 A CB 0.356 19.387 19.000 0.051 0.000 0.968 145 A HN 0.046 nan 8.150 nan 0.000 0.509 146 V N 3.099 122.941 119.914 -0.120 0.000 2.282 146 V HA -0.317 3.806 4.120 0.005 0.000 0.249 146 V C 2.828 178.909 176.094 -0.022 0.000 1.057 146 V CA 2.919 65.166 62.300 -0.089 0.000 1.032 146 V CB -1.149 30.598 31.823 -0.127 0.000 0.645 146 V HN 1.158 nan 8.190 nan 0.000 0.447 147 S N 0.386 116.088 115.700 0.004 0.000 2.383 147 S HA -0.317 4.157 4.470 0.005 0.000 0.229 147 S C 2.060 176.663 174.600 0.006 0.000 1.030 147 S CA 1.904 60.104 58.200 0.001 0.000 1.002 147 S CB -0.556 62.654 63.200 0.016 0.000 0.829 147 S HN 0.609 nan 8.310 nan 0.000 0.467 148 R N 1.153 121.664 120.500 0.018 0.000 2.073 148 R HA -0.006 4.337 4.340 0.005 0.000 0.229 148 R C 2.664 178.971 176.300 0.011 0.000 1.120 148 R CA 1.321 57.433 56.100 0.020 0.000 0.967 148 R CB -0.279 30.036 30.300 0.025 0.000 0.862 148 R HN 0.560 nan 8.270 nan 0.000 0.436 149 Q N 0.123 119.926 119.800 0.006 0.000 2.135 149 Q HA -0.179 4.164 4.340 0.005 0.000 0.204 149 Q C 2.155 178.160 176.000 0.008 0.000 0.981 149 Q CA 1.549 57.356 55.803 0.007 0.000 0.856 149 Q CB -0.083 28.655 28.738 0.001 0.000 0.902 149 Q HN 0.442 nan 8.270 nan 0.000 0.425 150 I N 0.664 121.236 120.570 0.003 0.000 2.202 150 I HA -0.254 3.919 4.170 0.005 0.000 0.242 150 I C 2.474 178.596 176.117 0.009 0.000 1.091 150 I CA 0.946 62.247 61.300 0.002 0.000 1.368 150 I CB -0.425 37.569 38.000 -0.009 0.000 1.058 150 I HN 0.121 nan 8.210 nan 0.000 0.410 151 A N 0.379 123.208 122.820 0.014 0.000 1.940 151 A HA -0.171 4.152 4.320 0.005 0.000 0.219 151 A C 2.434 180.030 177.584 0.019 0.000 1.176 151 A CA 1.894 53.946 52.037 0.024 0.000 0.631 151 A CB -0.981 18.039 19.000 0.033 0.000 0.814 151 A HN 0.260 nan 8.150 nan 0.000 0.446 152 V N 0.484 120.408 119.914 0.016 0.000 2.307 152 V HA -0.134 3.989 4.120 0.005 0.000 0.245 152 V C 1.379 177.486 176.094 0.022 0.000 1.045 152 V CA 1.373 63.685 62.300 0.020 0.000 1.024 152 V CB -0.643 31.196 31.823 0.026 0.000 0.651 152 V HN 0.395 nan 8.190 nan 0.000 0.449 156 I N 0.612 121.190 120.570 0.013 0.000 2.500 156 I HA 0.259 4.432 4.170 0.005 0.000 0.252 156 I C 0.656 176.775 176.117 0.003 0.000 1.142 156 I CA 1.164 62.469 61.300 0.009 0.000 1.451 156 I CB 0.126 38.136 38.000 0.017 0.000 1.093 156 I HN 0.041 nan 8.210 nan 0.000 0.430 157 I N -0.265 120.307 120.570 0.003 0.000 2.509 157 I HA 0.093 4.267 4.170 0.005 0.000 0.293 157 I C 1.347 177.465 176.117 0.001 0.000 1.020 157 I CA -0.293 60.999 61.300 -0.013 0.000 1.088 157 I CB 2.150 40.134 38.000 -0.026 0.000 1.267 157 I HN -0.014 nan 8.210 nan 0.000 0.430 158 S N 4.448 120.153 115.700 0.008 0.000 2.356 158 S HA -0.101 4.372 4.470 0.005 0.000 0.223 158 S C 0.564 175.271 174.600 0.179 0.000 1.032 158 S CA 1.008 59.269 58.200 0.102 0.000 1.005 158 S CB -0.319 62.992 63.200 0.186 0.000 0.867 158 S HN 0.810 nan 8.310 nan 0.000 0.449 159 H N -1.462 117.611 119.070 0.004 0.000 2.981 159 H HA 0.480 5.039 4.556 0.005 0.000 0.327 159 H C -0.237 175.098 175.328 0.011 0.000 1.342 159 H CA -0.717 55.335 56.048 0.006 0.000 1.123 159 H CB -0.028 29.736 29.762 0.004 0.000 1.851 159 H HN -0.050 nan 8.280 nan 0.000 0.531 160 N N 0.327 119.050 118.700 0.038 0.000 2.120 160 N HA -0.161 4.582 4.740 0.005 0.000 0.188 160 N C 1.519 176.982 175.510 -0.079 0.000 1.024 160 N CA 2.292 55.334 53.050 -0.013 0.000 0.852 160 N CB -0.283 38.227 38.487 0.039 0.000 1.003 160 N HN 0.657 nan 8.380 nan 0.000 0.424 161 S N -0.709 114.949 115.700 -0.071 0.000 2.671 161 S HA 0.458 4.931 4.470 0.005 0.000 0.220 161 S C 0.702 175.163 174.600 -0.230 0.000 0.951 161 S CA -0.469 57.686 58.200 -0.074 0.000 0.932 161 S CB -0.238 62.995 63.200 0.055 0.000 0.777 161 S HN 0.351 nan 8.310 nan 0.000 0.508 162 A N 1.206 123.677 122.820 -0.582 0.000 2.448 162 A HA 0.553 4.876 4.320 0.005 0.000 0.239 162 A C 0.072 177.551 177.584 -0.174 0.000 1.080 162 A CA -0.336 51.407 52.037 -0.490 0.000 0.779 162 A CB 0.247 18.913 19.000 -0.555 0.000 1.026 162 A HN 0.473 nan 8.150 nan 0.000 0.499 163 V N 2.060 121.932 119.914 -0.070 0.000 2.384 163 V HA 0.411 4.534 4.120 0.005 0.000 0.287 163 V C 0.839 176.939 176.094 0.011 0.000 1.020 163 V CA -0.039 62.271 62.300 0.016 0.000 0.850 163 V CB 1.019 32.920 31.823 0.130 0.000 0.987 163 V HN 1.145 nan 8.190 nan 0.000 0.436 164 T N 0.745 115.298 114.554 -0.002 0.000 2.788 164 T HA 0.214 4.567 4.350 0.005 0.000 0.287 164 T C 1.033 175.755 174.700 0.036 0.000 1.007 164 T CA -0.060 62.036 62.100 -0.006 0.000 1.005 164 T CB 1.267 70.122 68.868 -0.022 0.000 1.012 164 T HN 0.620 nan 8.240 nan 0.000 0.530 165 E N 0.781 120.994 120.200 0.021 0.000 2.077 165 E HA -0.056 4.297 4.350 0.005 0.000 0.193 165 E C 2.267 178.932 176.600 0.109 0.000 0.989 165 E CA 1.715 58.144 56.400 0.048 0.000 0.800 165 E CB -0.915 28.791 29.700 0.010 0.000 0.746 165 E HN 0.787 nan 8.360 nan 0.000 0.452 166 A N 0.543 123.406 122.820 0.071 0.000 1.877 166 A HA -0.208 4.115 4.320 0.005 0.000 0.216 166 A C 2.066 179.725 177.584 0.125 0.000 1.186 166 A CA 1.750 53.852 52.037 0.109 0.000 0.620 166 A CB -0.623 18.399 19.000 0.036 0.000 0.822 166 A HN 0.342 nan 8.150 nan 0.000 0.443 167 E N -1.389 118.786 120.200 -0.041 0.000 2.058 167 E HA -0.193 4.160 4.350 0.005 0.000 0.194 167 E C 1.748 178.303 176.600 -0.075 0.000 0.997 167 E CA 1.378 57.616 56.400 -0.271 0.000 0.801 167 E CB -0.291 29.226 29.700 -0.305 0.000 0.746 167 E HN 0.665 nan 8.360 nan 0.000 0.450 168 F N 1.146 121.070 119.950 -0.044 0.000 2.134 168 F HA -0.197 4.333 4.527 0.005 0.000 0.299 168 F C 2.229 178.051 175.800 0.037 0.000 1.097 168 F CA 1.341 59.349 58.000 0.014 0.000 1.264 168 F CB -0.189 38.815 39.000 0.006 0.000 1.001 168 F HN -0.032 nan 8.300 nan 0.000 0.479 169 A N -1.014 121.939 122.820 0.222 0.000 1.978 169 A HA -0.246 4.077 4.320 0.005 0.000 0.220 169 A C 1.396 178.936 177.584 -0.074 0.000 1.170 169 A CA 1.947 54.030 52.037 0.077 0.000 0.636 169 A CB -1.153 17.877 19.000 0.049 0.000 0.810 169 A HN 0.598 nan 8.150 nan 0.000 0.448 170 H N -1.666 117.398 119.070 -0.010 0.000 2.524 170 H HA 0.373 4.932 4.556 0.005 0.000 0.280 170 H C 1.474 176.890 175.328 0.147 0.000 1.018 170 H CA 0.565 56.638 56.048 0.043 0.000 1.165 170 H CB 0.186 29.954 29.762 0.011 0.000 1.411 170 H HN 0.592 nan 8.280 nan 0.000 0.569 171 G N -0.058 108.798 108.800 0.092 0.000 2.176 171 G HA2 -0.267 3.696 3.960 0.005 0.000 0.232 171 G HA3 -0.267 3.696 3.960 0.005 0.000 0.232 171 G C -0.097 174.761 174.900 -0.069 0.000 0.986 171 G CA -0.357 44.784 45.100 0.068 0.000 0.643 171 G HN 0.560 nan 8.290 nan 0.000 0.522 172 H N 0.417 119.271 119.070 -0.361 0.000 2.848 172 H HA 0.318 4.878 4.556 0.005 0.000 0.341 172 H C 1.129 176.289 175.328 -0.279 0.000 1.060 172 H CA -0.140 55.678 56.048 -0.383 0.000 1.444 172 H CB 0.781 30.394 29.762 -0.248 0.000 1.446 172 H HN 0.034 nan 8.280 nan 0.000 0.583 173 R N 1.774 122.207 120.500 -0.111 0.000 2.446 173 R HA 0.140 4.483 4.340 0.005 0.000 0.254 173 R C 0.091 176.368 176.300 -0.037 0.000 0.918 173 R CA 0.194 56.265 56.100 -0.048 0.000 1.069 173 R CB -0.126 30.138 30.300 -0.059 0.000 1.194 173 R HN 0.656 nan 8.270 nan 0.000 0.534 174 C N -2.470 116.758 119.300 -0.119 0.000 3.306 174 C HA 0.708 5.171 4.460 0.005 0.000 0.335 174 C C -0.792 174.078 174.990 -0.200 0.000 1.382 174 C CA -0.707 58.191 59.018 -0.199 0.000 1.254 174 C CB 1.918 29.416 27.740 -0.402 0.000 1.555 174 C HN 0.144 nan 8.230 nan 0.000 0.463 175 T N 2.032 116.473 114.554 -0.189 0.000 2.934 175 T HA 0.466 4.819 4.350 0.005 0.000 0.328 175 T C -1.013 173.635 174.700 -0.086 0.000 1.068 175 T CA 0.109 62.153 62.100 -0.094 0.000 1.018 175 T CB -0.023 68.826 68.868 -0.032 0.000 1.009 175 T HN 0.565 nan 8.240 nan 0.000 0.471 176 Y N 1.945 122.237 120.300 -0.013 0.000 2.326 176 Y HA 0.559 5.112 4.550 0.005 0.000 0.333 176 Y C 0.781 176.687 175.900 0.011 0.000 1.240 176 Y CA -0.269 57.831 58.100 -0.001 0.000 1.365 176 Y CB 0.634 39.089 38.460 -0.009 0.000 1.289 176 Y HN 0.748 nan 8.280 nan 0.000 0.548 177 A N 1.850 124.802 122.820 0.221 0.000 2.437 177 A HA 0.515 4.838 4.320 0.005 0.000 0.292 177 A C 0.574 178.227 177.584 0.114 0.000 1.173 177 A CA -0.771 51.345 52.037 0.132 0.000 0.785 177 A CB 0.633 19.689 19.000 0.093 0.000 1.351 177 A HN 0.846 nan 8.150 nan 0.000 0.431 178 L N 0.260 121.525 121.223 0.071 0.000 2.081 178 L HA -0.230 4.113 4.340 0.005 0.000 0.212 178 L C 2.307 179.195 176.870 0.031 0.000 1.080 178 L CA 2.079 56.941 54.840 0.037 0.000 0.754 178 L CB -0.462 41.612 42.059 0.025 0.000 0.893 178 L HN 0.969 nan 8.230 nan 0.000 0.433 179 D N -1.095 119.333 120.400 0.047 0.000 2.117 179 D HA -0.180 4.463 4.640 0.005 0.000 0.198 179 D C 1.928 178.264 176.300 0.061 0.000 0.982 179 D CA 2.023 56.046 54.000 0.039 0.000 0.828 179 D CB -0.718 40.104 40.800 0.037 0.000 0.967 179 D HN 0.398 nan 8.370 nan 0.000 0.464 180 T N -1.109 113.514 114.554 0.114 0.000 2.942 180 T HA -0.023 4.330 4.350 0.005 0.000 0.265 180 T C 2.084 176.917 174.700 0.222 0.000 1.062 180 T CA 0.515 62.722 62.100 0.177 0.000 1.139 180 T CB -0.491 68.503 68.868 0.209 0.000 0.883 180 T HN 0.071 nan 8.240 nan 0.000 0.468 181 L N 1.756 123.059 121.223 0.133 0.000 2.056 181 L HA 0.137 4.480 4.340 0.005 0.000 0.207 181 L C 2.574 179.366 176.870 -0.130 0.000 1.078 181 L CA 1.923 56.638 54.840 -0.209 0.000 0.749 181 L CB -0.805 41.061 42.059 -0.322 0.000 0.901 181 L HN 0.413 nan 8.230 nan 0.000 0.433 182 E N -0.673 119.490 120.200 -0.063 0.000 2.072 182 E HA -0.267 4.086 4.350 0.005 0.000 0.191 182 E C 2.421 178.998 176.600 -0.038 0.000 0.985 182 E CA 0.870 57.232 56.400 -0.063 0.000 0.801 182 E CB -0.223 29.443 29.700 -0.056 0.000 0.750 182 E HN 0.426 nan 8.360 nan 0.000 0.452 183 R N 0.448 120.947 120.500 -0.003 0.000 2.096 183 R HA -0.207 4.136 4.340 0.005 0.000 0.240 183 R C 1.449 177.756 176.300 0.012 0.000 1.139 183 R CA 2.242 58.349 56.100 0.012 0.000 0.952 183 R CB -0.262 30.061 30.300 0.039 0.000 0.854 183 R HN 0.209 nan 8.270 nan 0.000 0.436 184 D N 0.034 120.452 120.400 0.030 0.000 2.117 184 D HA -0.075 4.569 4.640 0.005 0.000 0.198 184 D C 1.776 178.063 176.300 -0.021 0.000 0.982 184 D CA 1.524 55.543 54.000 0.032 0.000 0.828 184 D CB -0.319 40.540 40.800 0.099 0.000 0.967 184 D HN 0.400 nan 8.370 nan 0.000 0.464 185 A N 0.402 123.186 122.820 -0.061 0.000 1.908 185 A HA -0.175 4.148 4.320 0.005 0.000 0.218 185 A C 2.403 179.952 177.584 -0.058 0.000 1.181 185 A CA 1.963 53.956 52.037 -0.074 0.000 0.627 185 A CB -0.641 18.299 19.000 -0.101 0.000 0.818 185 A HN 0.166 nan 8.150 nan 0.000 0.445 186 S N -0.597 115.073 115.700 -0.050 0.000 2.368 186 S HA -0.144 4.329 4.470 0.005 0.000 0.225 186 S C 2.035 176.615 174.600 -0.032 0.000 1.030 186 S CA 1.370 59.545 58.200 -0.042 0.000 0.999 186 S CB -0.303 62.874 63.200 -0.037 0.000 0.844 186 S HN 0.606 nan 8.310 nan 0.000 0.459 187 R N 1.042 121.529 120.500 -0.022 0.000 2.152 187 R HA 0.042 4.385 4.340 0.005 0.000 0.232 187 R C 2.243 178.529 176.300 -0.023 0.000 1.117 187 R CA 1.085 57.176 56.100 -0.016 0.000 0.981 187 R CB -0.321 29.977 30.300 -0.003 0.000 0.870 187 R HN 0.381 nan 8.270 nan 0.000 0.451 188 A N -0.214 122.587 122.820 -0.031 0.000 2.167 188 A HA 0.156 4.479 4.320 0.005 0.000 0.214 188 A C 1.522 179.078 177.584 -0.047 0.000 1.151 188 A CA 1.005 53.017 52.037 -0.042 0.000 0.735 188 A CB -0.052 18.918 19.000 -0.050 0.000 0.802 188 A HN 0.455 nan 8.150 nan 0.000 0.467 189 G N -1.696 107.078 108.800 -0.043 0.000 2.176 189 G HA2 -0.189 3.775 3.960 0.005 0.000 0.232 189 G HA3 -0.189 3.775 3.960 0.005 0.000 0.232 189 G C 0.128 174.999 174.900 -0.047 0.000 0.986 189 G CA 0.101 45.175 45.100 -0.043 0.000 0.643 189 G HN 0.402 nan 8.290 nan 0.000 0.522 190 L N 0.778 121.968 121.223 -0.055 0.000 2.461 190 L HA 0.370 4.713 4.340 0.005 0.000 0.272 190 L C 1.074 177.905 176.870 -0.065 0.000 1.197 190 L CA -0.105 54.698 54.840 -0.062 0.000 0.836 190 L CB 0.886 42.900 42.059 -0.074 0.000 1.105 190 L HN 0.367 nan 8.230 nan 0.000 0.477 191 Q N 2.070 121.828 119.800 -0.069 0.000 2.322 191 Q HA 0.302 4.645 4.340 0.005 0.000 0.256 191 Q C -1.282 174.657 176.000 -0.101 0.000 0.960 191 Q CA -0.649 55.110 55.803 -0.074 0.000 0.934 191 Q CB 1.390 30.091 28.738 -0.062 0.000 1.200 191 Q HN 0.448 nan 8.270 nan 0.000 0.435 192 V N 5.092 124.941 119.914 -0.109 0.000 2.389 192 V HA 0.078 4.201 4.120 0.005 0.000 0.264 192 V C 1.219 177.221 176.094 -0.153 0.000 1.049 192 V CA 0.378 62.593 62.300 -0.142 0.000 0.932 192 V CB 0.597 32.338 31.823 -0.136 0.000 1.011 192 V HN 1.047 nan 8.190 nan 0.000 0.475 193 T N 1.396 115.849 114.554 -0.169 0.000 3.033 193 T HA 0.187 4.540 4.350 0.005 0.000 0.248 193 T C 0.205 174.792 174.700 -0.190 0.000 1.040 193 T CA 0.402 62.419 62.100 -0.137 0.000 1.133 193 T CB 0.118 68.944 68.868 -0.070 0.000 0.895 193 T HN 0.351 nan 8.240 nan 0.000 0.465 194 Y N 0.806 120.914 120.300 -0.320 0.000 2.492 194 Y HA 0.656 5.209 4.550 0.005 0.000 0.346 194 Y C -0.602 175.060 175.900 -0.397 0.000 0.997 194 Y CA -1.338 56.562 58.100 -0.333 0.000 1.025 194 Y CB 1.980 40.184 38.460 -0.426 0.000 1.263 194 Y HN -0.026 nan 8.280 nan 0.000 0.454 195 R N 2.074 122.477 120.500 -0.162 0.000 2.480 195 R HA 0.767 5.110 4.340 0.005 0.000 0.306 195 R C -0.953 175.321 176.300 -0.043 0.000 0.958 195 R CA -0.632 55.381 56.100 -0.146 0.000 0.861 195 R CB 2.134 32.364 30.300 -0.116 0.000 1.171 195 R HN 0.580 nan 8.270 nan 0.000 0.445 196 S N 0.414 116.091 115.700 -0.039 0.000 2.752 196 S HA 0.850 5.323 4.470 0.005 0.000 0.284 196 S C -1.239 173.470 174.600 0.181 0.000 1.189 196 S CA -0.547 57.709 58.200 0.094 0.000 0.835 196 S CB 1.846 65.141 63.200 0.159 0.000 1.192 196 S HN 0.700 nan 8.310 nan 0.000 0.506 197 G N 0.382 109.310 108.800 0.213 0.000 2.619 197 G HA2 0.721 4.685 3.960 0.005 0.000 0.296 197 G HA3 0.721 4.685 3.960 0.005 0.000 0.296 197 G C -1.816 173.234 174.900 0.249 0.000 1.334 197 G CA -0.577 44.660 45.100 0.228 0.000 0.934 197 G HN 0.671 nan 8.290 nan 0.000 0.476 198 I N 0.855 121.587 120.570 0.270 0.000 2.411 198 I HA 0.442 4.615 4.170 0.005 0.000 0.284 198 I C -0.827 175.499 176.117 0.347 0.000 1.012 198 I CA -0.427 61.055 61.300 0.304 0.000 1.119 198 I CB 1.402 39.575 38.000 0.288 0.000 1.261 198 I HN 0.593 nan 8.210 nan 0.000 0.448 199 F N 6.714 126.728 119.950 0.107 0.000 2.152 199 F HA -0.247 4.283 4.527 0.005 0.000 0.503 199 F C -0.880 175.003 175.800 0.138 0.000 1.268 199 F CA -0.270 57.771 58.000 0.069 0.000 1.619 199 F CB -0.333 38.704 39.000 0.061 0.000 2.580 199 F HN 0.404 nan 8.300 nan 0.000 0.727 200 F N 7.896 127.605 119.950 -0.401 0.000 2.506 200 F HA 0.255 4.786 4.527 0.006 0.000 0.369 200 F C 0.388 176.132 175.800 -0.092 0.000 1.114 200 F CA 0.284 58.162 58.000 -0.204 0.000 1.121 200 F CB 0.174 39.031 39.000 -0.237 0.000 1.104 200 F HN 0.347 nan 8.300 nan 0.000 0.564 201 K N 5.524 126.000 120.400 0.127 0.000 2.449 201 K HA 0.579 4.902 4.320 0.005 0.000 0.257 201 K C -0.191 176.572 176.600 0.272 0.000 0.989 201 K CA -0.216 56.358 56.287 0.479 0.000 0.916 201 K CB 1.180 34.002 32.500 0.537 0.000 1.136 201 K HN 0.681 nan 8.250 nan 0.000 0.439 202 A N 5.356 128.381 122.820 0.341 0.000 2.343 202 A HA 0.281 4.604 4.320 0.005 0.000 0.223 202 A C 0.128 177.696 177.584 -0.026 0.000 1.214 202 A CA -0.088 52.035 52.037 0.142 0.000 0.900 202 A CB 0.265 19.380 19.000 0.192 0.000 0.942 202 A HN 0.578 nan 8.150 nan 0.000 0.507 203 L N -0.214 120.926 121.223 -0.138 0.000 2.330 203 L HA 0.697 5.040 4.340 0.005 0.000 0.271 203 L C 0.492 177.114 176.870 -0.414 0.000 1.013 203 L CA -0.973 53.546 54.840 -0.535 0.000 0.816 203 L CB 1.786 43.080 42.059 -1.276 0.000 1.287 203 L HN 0.151 nan 8.230 nan 0.000 0.435 204 A N 1.254 123.784 122.820 -0.483 0.000 2.386 204 A HA 0.197 4.521 4.320 0.005 0.000 0.248 204 A C 0.778 178.169 177.584 -0.321 0.000 1.082 204 A CA -0.314 51.516 52.037 -0.344 0.000 0.789 204 A CB 0.147 18.899 19.000 -0.414 0.000 1.025 204 A HN 0.872 nan 8.150 nan 0.000 0.490 205 N N 0.360 119.016 118.700 -0.073 0.000 2.060 205 N HA -0.250 4.493 4.740 0.005 0.000 0.195 205 N C 1.258 176.797 175.510 0.049 0.000 1.028 205 N CA 2.432 55.486 53.050 0.006 0.000 0.861 205 N CB -0.723 37.844 38.487 0.133 0.000 1.029 205 N HN 0.842 nan 8.380 nan 0.000 0.428 206 F N 0.630 120.594 119.950 0.025 0.000 2.216 206 F HA -0.036 4.494 4.527 0.005 0.000 0.300 206 F C 1.906 177.703 175.800 -0.005 0.000 1.085 206 F CA 0.922 58.931 58.000 0.017 0.000 1.326 206 F CB -0.799 38.199 39.000 -0.004 0.000 1.027 206 F HN 0.027 nan 8.300 nan 0.000 0.497 207 Q N -0.345 118.928 119.800 -0.880 0.000 2.083 207 Q HA -0.121 4.223 4.340 0.005 0.000 0.198 207 Q C 2.047 177.848 176.000 -0.333 0.000 0.969 207 Q CA 1.885 57.289 55.803 -0.665 0.000 0.838 207 Q CB -0.562 27.635 28.738 -0.902 0.000 0.900 207 Q HN 0.610 nan 8.270 nan 0.000 0.436 208 W N 1.651 122.771 121.300 -0.300 0.000 2.335 208 W HA -0.211 4.452 4.660 0.005 0.000 0.311 208 W C 1.781 178.270 176.519 -0.051 0.000 1.213 208 W CA 0.802 58.037 57.345 -0.184 0.000 1.274 208 W CB -0.125 29.120 29.460 -0.359 0.000 1.148 208 W HN 0.173 nan 8.180 nan 0.000 0.498 209 D N -0.338 120.204 120.400 0.238 0.000 2.123 209 D HA -0.201 4.442 4.640 0.005 0.000 0.196 209 D C 1.976 178.373 176.300 0.162 0.000 0.992 209 D CA 1.506 55.633 54.000 0.212 0.000 0.833 209 D CB -0.650 40.268 40.800 0.197 0.000 0.954 209 D HN 0.354 nan 8.370 nan 0.000 0.455 210 Q N 0.094 119.964 119.800 0.116 0.000 1.990 210 Q HA -0.044 4.299 4.340 0.005 0.000 0.200 210 Q C 2.463 178.499 176.000 0.061 0.000 0.980 210 Q CA 0.614 56.470 55.803 0.087 0.000 0.832 210 Q CB -0.079 28.700 28.738 0.069 0.000 0.897 210 Q HN 0.292 nan 8.270 nan 0.000 0.427 211 I N 0.708 121.291 120.570 0.022 0.000 2.454 211 I HA -0.257 3.916 4.170 0.005 0.000 0.254 211 I C 1.793 177.933 176.117 0.039 0.000 1.156 211 I CA 0.798 62.099 61.300 0.002 0.000 1.433 211 I CB 0.134 38.090 38.000 -0.074 0.000 1.082 211 I HN 0.228 nan 8.210 nan 0.000 0.432 212 L N 0.030 121.288 121.223 0.058 0.000 2.141 212 L HA -0.206 4.137 4.340 0.005 0.000 0.209 212 L C 2.425 179.232 176.870 -0.104 0.000 1.094 212 L CA 0.983 55.759 54.840 -0.107 0.000 0.763 212 L CB -0.544 41.357 42.059 -0.264 0.000 0.908 212 L HN 0.297 nan 8.230 nan 0.000 0.437 213 Q N -0.227 119.633 119.800 0.099 0.000 2.437 213 Q HA -0.068 4.275 4.340 0.005 0.000 0.210 213 Q C 1.053 177.127 176.000 0.123 0.000 0.972 213 Q CA 1.112 57.034 55.803 0.199 0.000 0.903 213 Q CB -0.186 28.663 28.738 0.184 0.000 0.967 213 Q HN 0.618 nan 8.270 nan 0.000 0.486 214 T N -2.777 111.818 114.554 0.068 0.000 2.893 214 T HA 0.228 4.581 4.350 0.005 0.000 0.279 214 T C 0.284 175.008 174.700 0.041 0.000 0.991 214 T CA -0.750 61.378 62.100 0.048 0.000 0.950 214 T CB 1.092 69.973 68.868 0.022 0.000 1.223 214 T HN -0.232 nan 8.240 nan 0.000 0.585 215 D N -0.462 119.956 120.400 0.030 0.000 2.424 215 D HA 0.344 4.987 4.640 0.005 0.000 0.220 215 D C 1.526 177.830 176.300 0.006 0.000 1.150 215 D CA -0.078 53.939 54.000 0.028 0.000 0.831 215 D CB -0.201 40.618 40.800 0.032 0.000 0.981 215 D HN 0.503 nan 8.370 nan 0.000 0.500 216 I N -0.222 120.340 120.570 -0.013 0.000 2.315 216 I HA -0.115 4.058 4.170 0.005 0.000 0.248 216 I C 0.690 176.760 176.117 -0.079 0.000 1.117 216 I CA 0.978 62.248 61.300 -0.049 0.000 1.404 216 I CB 0.152 38.109 38.000 -0.072 0.000 1.071 216 I HN -0.116 nan 8.210 nan 0.000 0.419 217 L N 0.611 121.804 121.223 -0.048 0.000 2.333 217 L HA 0.347 4.690 4.340 0.005 0.000 0.280 217 L C 0.258 177.182 176.870 0.090 0.000 1.004 217 L CA -0.612 54.204 54.840 -0.040 0.000 0.820 217 L CB 1.705 43.767 42.059 0.005 0.000 1.247 217 L HN 0.092 nan 8.230 nan 0.000 0.416 218 S N 1.099 116.883 115.700 0.140 0.000 2.669 218 S HA 0.211 4.684 4.470 0.005 0.000 0.270 218 S C 0.897 175.632 174.600 0.225 0.000 1.225 218 S CA -0.582 57.714 58.200 0.161 0.000 0.991 218 S CB 1.458 64.746 63.200 0.146 0.000 0.987 218 S HN 0.798 nan 8.310 nan 0.000 0.552 219 K N 0.235 120.738 120.400 0.173 0.000 2.211 219 K HA -0.095 4.229 4.320 0.005 0.000 0.203 219 K C 1.277 178.008 176.600 0.219 0.000 1.050 219 K CA 1.604 58.003 56.287 0.187 0.000 0.945 219 K CB -0.320 32.254 32.500 0.123 0.000 0.732 219 K HN 0.587 nan 8.250 nan 0.000 0.451 220 E N 0.259 120.573 120.200 0.189 0.000 2.150 220 E HA -0.167 4.186 4.350 0.005 0.000 0.193 220 E C 1.657 178.376 176.600 0.199 0.000 0.985 220 E CA 1.145 57.649 56.400 0.173 0.000 0.814 220 E CB -0.370 29.411 29.700 0.134 0.000 0.752 220 E HN 0.482 nan 8.360 nan 0.000 0.466 221 Y N 0.948 121.329 120.300 0.134 0.000 2.145 221 Y HA -0.199 4.354 4.550 0.005 0.000 0.286 221 Y C 1.701 177.708 175.900 0.178 0.000 1.145 221 Y CA 1.531 59.713 58.100 0.137 0.000 1.148 221 Y CB -0.149 38.403 38.460 0.154 0.000 0.981 221 Y HN -0.022 nan 8.280 nan 0.000 0.507 222 L N -0.198 121.217 121.223 0.321 0.000 2.083 222 L HA -0.226 4.118 4.340 0.005 0.000 0.209 222 L C 2.093 179.104 176.870 0.235 0.000 1.083 222 L CA 1.461 56.522 54.840 0.368 0.000 0.752 222 L CB -0.658 41.734 42.059 0.554 0.000 0.899 222 L HN 0.199 nan 8.230 nan 0.000 0.433 223 D N 0.317 120.897 120.400 0.301 0.000 2.117 223 D HA -0.147 4.496 4.640 0.005 0.000 0.197 223 D C 2.151 178.476 176.300 0.041 0.000 0.987 223 D CA 1.543 55.695 54.000 0.253 0.000 0.829 223 D CB -0.397 40.555 40.800 0.254 0.000 0.961 223 D HN 0.339 nan 8.370 nan 0.000 0.460 224 G N 0.251 109.022 108.800 -0.048 0.000 2.442 224 G HA2 -0.288 3.675 3.960 0.005 0.000 0.219 224 G HA3 -0.288 3.675 3.960 0.005 0.000 0.219 224 G C 1.916 176.633 174.900 -0.306 0.000 1.141 224 G CA 1.046 46.051 45.100 -0.159 0.000 0.763 224 G HN 0.330 nan 8.290 nan 0.000 0.554 225 C N -0.811 118.200 119.300 -0.480 0.000 2.440 225 C HA 0.001 4.464 4.460 0.005 0.000 0.278 225 C C 2.382 177.026 174.990 -0.577 0.000 1.295 225 C CA 0.638 59.258 59.018 -0.664 0.000 1.738 225 C CB -1.094 25.954 27.740 -1.152 0.000 1.987 225 C HN 0.581 nan 8.230 nan 0.000 0.492 226 Y N 1.822 121.732 120.300 -0.650 0.000 2.163 226 Y HA -0.218 4.335 4.550 0.005 0.000 0.288 226 Y C 2.519 178.288 175.900 -0.219 0.000 1.136 226 Y CA 1.847 59.638 58.100 -0.515 0.000 1.147 226 Y CB -0.663 37.276 38.460 -0.868 0.000 0.987 226 Y HN 0.388 nan 8.280 nan 0.000 0.509 227 Q N -0.505 119.128 119.800 -0.278 0.000 2.079 227 Q HA -0.170 4.173 4.340 0.005 0.000 0.200 227 Q C 2.205 178.078 176.000 -0.213 0.000 0.974 227 Q CA 1.663 57.315 55.803 -0.252 0.000 0.840 227 Q CB -0.342 28.348 28.738 -0.081 0.000 0.898 227 Q HN 0.487 nan 8.270 nan 0.000 0.430 228 L N 0.438 121.556 121.223 -0.176 0.000 2.093 228 L HA -0.026 4.317 4.340 0.005 0.000 0.208 228 L C 2.087 179.001 176.870 0.073 0.000 1.085 228 L CA 1.920 56.709 54.840 -0.086 0.000 0.755 228 L CB -0.843 41.091 42.059 -0.208 0.000 0.904 228 L HN 0.195 nan 8.230 nan 0.000 0.435 229 G N -1.475 107.348 108.800 0.038 0.000 2.450 229 G HA2 -0.276 3.687 3.960 0.005 0.000 0.220 229 G HA3 -0.276 3.687 3.960 0.005 0.000 0.220 229 G C 1.427 176.368 174.900 0.068 0.000 1.130 229 G CA 0.679 45.877 45.100 0.162 0.000 0.760 229 G HN 0.537 nan 8.290 nan 0.000 0.557 230 Q N -0.295 119.452 119.800 -0.089 0.000 2.226 230 Q HA -0.116 4.227 4.340 0.005 0.000 0.204 230 Q C 2.540 178.507 176.000 -0.056 0.000 0.975 230 Q CA 1.136 56.893 55.803 -0.076 0.000 0.866 230 Q CB -0.100 28.546 28.738 -0.153 0.000 0.915 230 Q HN 0.609 nan 8.270 nan 0.000 0.440 231 Q N -0.842 118.903 119.800 -0.093 0.000 2.432 231 Q HA -0.045 4.299 4.340 0.005 0.000 0.205 231 Q C -0.292 175.388 176.000 -0.534 0.000 0.945 231 Q CA 0.561 56.191 55.803 -0.288 0.000 0.924 231 Q CB 0.529 29.058 28.738 -0.348 0.000 1.016 231 Q HN 0.371 nan 8.270 nan 0.000 0.503 232 Y N -1.252 119.106 120.300 0.097 0.000 2.511 232 Y HA 0.259 4.812 4.550 0.005 0.000 0.356 232 Y C -2.007 173.933 175.900 0.068 0.000 1.002 232 Y CA -2.225 55.946 58.100 0.118 0.000 1.127 232 Y CB 1.038 39.652 38.460 0.257 0.000 1.137 232 Y HN 0.033 nan 8.280 nan 0.000 0.652 233 P HA -0.201 nan 4.420 nan 0.000 0.216 233 P C 1.325 178.680 177.300 0.091 0.000 1.150 233 P CA 1.712 64.874 63.100 0.103 0.000 0.843 233 P CB 0.450 32.193 31.700 0.073 0.000 0.787 234 D N -1.207 119.246 120.400 0.088 0.000 2.309 234 D HA -0.089 4.554 4.640 0.005 0.000 0.212 234 D C 1.353 177.665 176.300 0.021 0.000 0.968 234 D CA 0.783 54.820 54.000 0.062 0.000 0.882 234 D CB -0.431 40.409 40.800 0.067 0.000 0.918 234 D HN 0.119 nan 8.370 nan 0.000 0.503 235 L N -0.394 120.814 121.223 -0.025 0.000 2.640 235 L HA 0.247 4.590 4.340 0.005 0.000 0.230 235 L C 0.405 177.094 176.870 -0.302 0.000 1.123 235 L CA -0.435 54.274 54.840 -0.218 0.000 0.900 235 L CB 0.309 42.113 42.059 -0.425 0.000 1.146 235 L HN 0.049 nan 8.230 nan 0.000 0.484 236 C N 0.240 119.480 119.300 -0.100 0.000 2.595 236 C HA 0.350 4.813 4.460 0.005 0.000 0.384 236 C C 2.249 177.295 174.990 0.094 0.000 1.289 236 C CA 0.062 59.080 59.018 0.001 0.000 2.372 236 C CB 1.411 29.218 27.740 0.111 0.000 2.593 236 C HN 0.595 nan 8.230 nan 0.000 0.639 237 A N 2.180 125.133 122.820 0.222 0.000 1.892 237 A HA -0.053 4.270 4.320 0.005 0.000 0.218 237 A C 1.092 178.823 177.584 0.246 0.000 1.188 237 A CA 1.845 54.053 52.037 0.284 0.000 0.631 237 A CB -0.317 18.943 19.000 0.434 0.000 0.822 237 A HN 0.790 nan 8.150 nan 0.000 0.447 238 S N -1.465 114.392 115.700 0.262 0.000 2.542 238 S HA 0.637 5.110 4.470 0.005 0.000 0.293 238 S C -0.383 174.359 174.600 0.237 0.000 1.089 238 S CA -0.460 57.897 58.200 0.262 0.000 0.961 238 S CB 1.620 65.044 63.200 0.373 0.000 1.062 238 S HN 0.514 nan 8.310 nan 0.000 0.483 239 I N -0.254 120.443 120.570 0.213 0.000 2.607 239 I HA 0.773 4.946 4.170 0.005 0.000 0.305 239 I C -1.262 175.036 176.117 0.302 0.000 0.995 239 I CA -0.811 60.618 61.300 0.215 0.000 1.148 239 I CB 1.328 39.407 38.000 0.131 0.000 1.323 239 I HN 0.520 nan 8.210 nan 0.000 0.461 240 F N 5.999 126.009 119.950 0.100 0.000 2.612 240 F HA 0.606 5.136 4.527 0.005 0.000 0.332 240 F C -1.787 174.024 175.800 0.019 0.000 1.167 240 F CA -1.529 56.536 58.000 0.109 0.000 0.970 240 F CB 1.253 40.379 39.000 0.210 0.000 1.234 240 F HN 0.356 nan 8.300 nan 0.000 0.453 241 L N 6.796 128.024 121.223 0.008 0.000 2.282 241 L HA 0.413 4.756 4.340 0.005 0.000 0.288 241 L C -0.677 175.939 176.870 -0.423 0.000 1.033 241 L CA -0.895 53.776 54.840 -0.281 0.000 0.807 241 L CB 1.718 43.677 42.059 -0.167 0.000 1.209 241 L HN 0.483 nan 8.230 nan 0.000 0.423 242 L N 3.948 124.731 121.223 -0.734 0.000 2.257 242 L HA 0.427 4.770 4.340 0.005 0.000 0.290 242 L C -0.688 175.915 176.870 -0.444 0.000 1.044 242 L CA 0.151 54.559 54.840 -0.720 0.000 0.810 242 L CB 0.958 42.340 42.059 -1.129 0.000 1.193 242 L HN 0.748 nan 8.230 nan 0.000 0.425 243 C N 4.140 123.228 119.300 -0.353 0.000 2.562 243 C HA 0.682 5.145 4.460 0.005 0.000 0.332 243 C C 0.160 175.036 174.990 -0.189 0.000 1.201 243 C CA -0.734 58.148 59.018 -0.227 0.000 1.803 243 C CB 2.140 29.778 27.740 -0.169 0.000 2.328 243 C HN 0.818 nan 8.230 nan 0.000 0.500 244 E N -0.134 119.993 120.200 -0.123 0.000 2.423 244 E HA 0.335 4.688 4.350 0.005 0.000 0.269 244 E C -1.174 175.394 176.600 -0.054 0.000 0.948 244 E CA -0.927 55.427 56.400 -0.078 0.000 0.802 244 E CB 1.461 31.127 29.700 -0.057 0.000 1.339 244 E HN 0.509 nan 8.360 nan 0.000 0.445 245 K N 0.471 120.854 120.400 -0.029 0.000 2.451 245 K HA 0.175 4.498 4.320 0.005 0.000 0.280 245 K C -0.060 176.523 176.600 -0.028 0.000 1.020 245 K CA 0.115 56.388 56.287 -0.022 0.000 1.008 245 K CB 0.401 32.898 32.500 -0.005 0.000 0.917 245 K HN 0.602 nan 8.250 nan 0.000 0.478 246 G N 0.000 108.781 108.800 -0.032 0.000 5.446 246 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 246 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 246 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925