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 2cw5_1_C DATA FIRST_RESID 2 DATA SEQUENCE RPVYFLSDFG LEDPYVAVVK AVLAEXXXXX XVVDLAHALP PQDLRRAAYA DATA SEQUENCE LFEALPYLPE GAVVLAVVDX XXXXXXRAVA ALGRWTYVGP DNGLFTLAWL DATA SEQUENCE LDPPRRAFLL EPPRPRPKAA LPGWAPGEAT FHGRDVFAPA AAHLALGLPP DATA SEQUENCE EGLGPEVPVE TLARLPLALT EGPEGEVLTF DRFGNAITTL LRAPVGGFVE DATA SEQUENCE VGGRRVPVRR TFGXXXXGAP VAYLGSAGLL EVAVNRGSAR EALGLKEGXP DATA SEQUENCE VRLL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.325 176.300 0.042 0.000 0.893 2 R CA 0.000 56.123 56.100 0.039 0.000 0.921 2 R CB 0.000 30.326 30.300 0.043 0.000 0.687 3 P HA 0.172 nan 4.420 nan 0.000 0.272 3 P C -0.758 176.546 177.300 0.007 0.000 1.223 3 P CA -0.343 62.759 63.100 0.003 0.000 0.784 3 P CB 0.942 32.650 31.700 0.013 0.000 0.923 4 V N 2.858 122.709 119.914 -0.106 0.000 2.409 4 V HA 0.232 4.351 4.120 -0.001 0.000 0.291 4 V C -0.537 175.462 176.094 -0.157 0.000 1.020 4 V CA -0.490 61.787 62.300 -0.039 0.000 0.848 4 V CB 0.563 32.374 31.823 -0.020 0.000 0.990 4 V HN 0.409 nan 8.190 nan 0.000 0.430 5 Y N 4.791 125.159 120.300 0.113 0.000 2.328 5 Y HA 0.568 5.117 4.550 -0.000 0.000 0.337 5 Y C -0.314 175.725 175.900 0.231 0.000 1.008 5 Y CA -0.531 57.651 58.100 0.137 0.000 1.129 5 Y CB 1.568 40.074 38.460 0.075 0.000 1.185 5 Y HN 0.585 nan 8.280 nan 0.000 0.476 6 F N 5.726 125.757 119.950 0.136 0.000 2.467 6 F HA 0.627 5.153 4.527 -0.001 0.000 0.336 6 F C -1.598 174.191 175.800 -0.019 0.000 1.123 6 F CA -2.087 55.986 58.000 0.122 0.000 0.964 6 F CB 0.922 40.043 39.000 0.203 0.000 1.136 6 F HN 0.427 nan 8.300 nan 0.000 0.447 7 L N 5.792 127.049 121.223 0.055 0.000 2.381 7 L HA 0.835 5.174 4.340 -0.001 0.000 0.268 7 L C -1.013 175.619 176.870 -0.398 0.000 0.997 7 L CA -0.071 54.544 54.840 -0.374 0.000 0.818 7 L CB 1.916 43.857 42.059 -0.196 0.000 1.310 7 L HN 0.770 nan 8.230 nan 0.000 0.416 8 S N 0.824 116.219 115.700 -0.507 0.000 2.661 8 S HA 0.431 4.901 4.470 -0.001 0.000 0.268 8 S C -1.174 173.242 174.600 -0.307 0.000 1.162 8 S CA -0.148 57.754 58.200 -0.497 0.000 0.817 8 S CB 1.492 64.082 63.200 -1.017 0.000 1.141 8 S HN 0.730 nan 8.310 nan 0.000 0.477 9 D N -0.285 119.970 120.400 -0.241 0.000 2.538 9 D HA 0.233 4.873 4.640 -0.001 0.000 0.231 9 D C 0.404 176.814 176.300 0.182 0.000 1.229 9 D CA -0.404 53.582 54.000 -0.023 0.000 0.828 9 D CB -0.523 40.278 40.800 0.001 0.000 1.035 9 D HN 0.317 nan 8.370 nan 0.000 0.495 10 F N 2.209 122.221 119.950 0.103 0.000 2.333 10 F HA 0.253 4.780 4.527 -0.001 0.000 0.300 10 F C 2.035 177.902 175.800 0.112 0.000 1.083 10 F CA 0.662 58.754 58.000 0.153 0.000 1.395 10 F CB -0.918 38.208 39.000 0.211 0.000 1.056 10 F HN 0.308 nan 8.300 nan 0.000 0.529 11 G N 0.096 109.038 108.800 0.238 0.000 2.760 11 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.246 11 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.246 11 G C 0.164 175.113 174.900 0.082 0.000 1.359 11 G CA -0.253 44.923 45.100 0.126 0.000 0.861 11 G HN 0.217 nan 8.290 nan 0.000 0.541 12 L N -0.530 120.713 121.223 0.033 0.000 2.693 12 L HA 0.338 4.677 4.340 -0.001 0.000 0.235 12 L C 2.049 178.902 176.870 -0.029 0.000 1.127 12 L CA 0.297 55.140 54.840 0.005 0.000 0.914 12 L CB 0.222 42.286 42.059 0.008 0.000 1.193 12 L HN 0.683 nan 8.230 nan 0.000 0.502 13 E N 0.001 120.173 120.200 -0.045 0.000 2.340 13 E HA 0.053 4.403 4.350 -0.001 0.000 0.194 13 E C -0.091 176.417 176.600 -0.154 0.000 0.996 13 E CA 0.268 56.622 56.400 -0.076 0.000 0.869 13 E CB 0.551 30.218 29.700 -0.055 0.000 0.835 13 E HN 0.444 nan 8.360 nan 0.000 0.493 14 D N 0.429 120.677 120.400 -0.253 0.000 2.340 14 D HA 0.139 4.779 4.640 -0.001 0.000 0.243 14 D C -1.913 174.125 176.300 -0.436 0.000 0.988 14 D CA -1.462 52.220 54.000 -0.529 0.000 0.959 14 D CB 1.524 41.601 40.800 -1.205 0.000 1.226 14 D HN -0.085 nan 8.370 nan 0.000 0.509 15 P HA 0.066 nan 4.420 nan 0.000 0.258 15 P C 0.553 177.853 177.300 0.001 0.000 1.416 15 P CA 0.077 63.082 63.100 -0.157 0.000 0.927 15 P CB 0.059 31.710 31.700 -0.081 0.000 1.444 16 Y N 0.202 120.522 120.300 0.032 0.000 2.165 16 Y HA -0.173 4.378 4.550 0.000 0.000 0.286 16 Y C 2.613 178.731 175.900 0.363 0.000 1.155 16 Y CA 0.405 58.558 58.100 0.089 0.000 1.164 16 Y CB -1.788 36.357 38.460 -0.525 0.000 0.978 16 Y HN -0.188 nan 8.280 nan 0.000 0.513 17 V N 0.054 120.255 119.914 0.479 0.000 2.332 17 V HA -0.329 3.790 4.120 -0.001 0.000 0.248 17 V C 2.576 178.886 176.094 0.359 0.000 1.055 17 V CA 1.813 64.367 62.300 0.423 0.000 1.038 17 V CB -1.427 30.301 31.823 -0.159 0.000 0.651 17 V HN 0.462 nan 8.190 nan 0.000 0.450 18 A N -0.390 122.556 122.820 0.210 0.000 1.933 18 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 18 A C 2.376 180.060 177.584 0.167 0.000 1.175 18 A CA 1.965 54.095 52.037 0.156 0.000 0.628 18 A CB -0.619 18.436 19.000 0.091 0.000 0.814 18 A HN 0.348 nan 8.150 nan 0.000 0.444 19 V N -0.447 119.596 119.914 0.215 0.000 2.343 19 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 19 V C 2.556 178.712 176.094 0.104 0.000 1.051 19 V CA 1.922 64.323 62.300 0.168 0.000 1.036 19 V CB -0.698 31.276 31.823 0.252 0.000 0.654 19 V HN 0.374 nan 8.190 nan 0.000 0.451 20 V N -0.241 119.781 119.914 0.179 0.000 2.343 20 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 20 V C 2.424 178.522 176.094 0.007 0.000 1.051 20 V CA 1.994 64.333 62.300 0.066 0.000 1.036 20 V CB -0.675 31.226 31.823 0.131 0.000 0.654 20 V HN 0.540 nan 8.190 nan 0.000 0.451 21 K N 0.131 120.585 120.400 0.090 0.000 2.147 21 K HA -0.103 4.217 4.320 -0.001 0.000 0.205 21 K C 2.276 178.898 176.600 0.036 0.000 1.049 21 K CA 1.368 57.694 56.287 0.064 0.000 0.936 21 K CB -0.355 32.220 32.500 0.126 0.000 0.722 21 K HN 0.488 nan 8.250 nan 0.000 0.446 22 A N 0.973 123.821 122.820 0.045 0.000 1.898 22 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 22 A C 2.352 179.941 177.584 0.008 0.000 1.181 22 A CA 1.257 53.311 52.037 0.029 0.000 0.620 22 A CB -0.572 18.450 19.000 0.037 0.000 0.819 22 A HN 0.058 nan 8.150 nan 0.000 0.442 23 V N 0.234 120.144 119.914 -0.006 0.000 2.343 23 V HA -0.240 3.880 4.120 -0.001 0.000 0.247 23 V C 2.537 178.620 176.094 -0.019 0.000 1.051 23 V CA 1.819 64.106 62.300 -0.022 0.000 1.036 23 V CB -0.755 31.038 31.823 -0.051 0.000 0.654 23 V HN 0.560 nan 8.190 nan 0.000 0.451 24 L N 0.190 121.397 121.223 -0.026 0.000 2.083 24 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 24 L C 2.498 179.361 176.870 -0.012 0.000 1.083 24 L CA 1.554 56.379 54.840 -0.026 0.000 0.752 24 L CB -0.636 41.396 42.059 -0.045 0.000 0.899 24 L HN 0.379 nan 8.230 nan 0.000 0.433 25 A N -0.161 122.656 122.820 -0.005 0.000 2.206 25 A HA -0.035 4.285 4.320 -0.001 0.000 0.211 25 A C 0.974 178.557 177.584 -0.002 0.000 1.158 25 A CA -0.048 51.989 52.037 -0.001 0.000 0.761 25 A CB -0.586 18.417 19.000 0.006 0.000 0.801 25 A HN 0.593 nan 8.150 nan 0.000 0.473 34 V N 3.586 123.383 119.914 -0.195 0.000 2.370 34 V HA 0.473 4.593 4.120 -0.001 0.000 0.283 34 V C -0.118 176.005 176.094 0.049 0.000 1.023 34 V CA -0.592 61.626 62.300 -0.138 0.000 0.857 34 V CB 1.716 33.318 31.823 -0.368 0.000 0.985 34 V HN 0.818 nan 8.190 nan 0.000 0.443 35 D N 3.748 124.220 120.400 0.120 0.000 2.345 35 D HA 0.294 4.934 4.640 -0.001 0.000 0.247 35 D C 0.728 177.044 176.300 0.027 0.000 1.108 35 D CA -0.040 54.028 54.000 0.114 0.000 0.894 35 D CB 2.377 43.266 40.800 0.148 0.000 1.203 35 D HN 0.318 nan 8.370 nan 0.000 0.430 36 L N 0.581 121.745 121.223 -0.099 0.000 2.356 36 L HA 0.326 4.666 4.340 -0.001 0.000 0.193 36 L C 0.745 177.482 176.870 -0.222 0.000 1.087 36 L CA 0.433 55.215 54.840 -0.096 0.000 0.817 36 L CB 0.102 42.116 42.059 -0.075 0.000 1.035 36 L HN 0.428 nan 8.230 nan 0.000 0.482 37 A N -1.981 120.567 122.820 -0.453 0.000 2.594 37 A HA 0.543 4.863 4.320 -0.001 0.000 0.296 37 A C -0.892 176.250 177.584 -0.737 0.000 1.056 37 A CA -0.536 51.243 52.037 -0.429 0.000 0.693 37 A CB 0.663 19.514 19.000 -0.247 0.000 1.278 37 A HN 0.248 nan 8.150 nan 0.000 0.408 38 H N 0.687 119.652 119.070 -0.176 0.000 3.771 38 H HA 0.282 4.838 4.556 -0.001 0.000 0.260 38 H C 1.134 176.401 175.328 -0.102 0.000 1.158 38 H CA 0.806 56.734 56.048 -0.200 0.000 1.170 38 H CB 1.063 30.707 29.762 -0.196 0.000 1.539 38 H HN 0.798 nan 8.280 nan 0.000 0.634 39 A N 1.934 124.757 122.820 0.005 0.000 2.797 39 A HA 0.338 4.657 4.320 -0.001 0.000 0.287 39 A C 0.456 178.026 177.584 -0.024 0.000 1.369 39 A CA -0.222 51.817 52.037 0.003 0.000 0.968 39 A CB -0.784 18.212 19.000 -0.008 0.000 1.069 39 A HN 0.099 nan 8.150 nan 0.000 0.571 40 L N 0.265 121.465 121.223 -0.039 0.000 2.418 40 L HA 0.302 4.641 4.340 -0.001 0.000 0.265 40 L C -2.220 174.640 176.870 -0.017 0.000 1.143 40 L CA -2.148 52.666 54.840 -0.043 0.000 0.809 40 L CB 0.594 42.608 42.059 -0.074 0.000 1.124 40 L HN 0.092 nan 8.230 nan 0.000 0.456 41 P HA 0.058 nan 4.420 nan 0.000 0.264 41 P C -2.432 174.872 177.300 0.007 0.000 1.193 41 P CA -0.660 62.441 63.100 0.002 0.000 0.763 41 P CB -0.076 31.628 31.700 0.006 0.000 0.810 42 P HA -0.064 nan 4.420 nan 0.000 0.264 42 P C 0.213 177.526 177.300 0.022 0.000 1.183 42 P CA 0.656 63.778 63.100 0.036 0.000 0.763 42 P CB 0.108 31.836 31.700 0.048 0.000 0.807 43 Q N -0.851 118.961 119.800 0.020 0.000 2.284 43 Q HA -0.275 4.065 4.340 -0.001 0.000 0.205 43 Q C 0.126 176.119 176.000 -0.013 0.000 0.682 43 Q CA 1.002 56.809 55.803 0.007 0.000 1.401 43 Q CB -1.511 27.237 28.738 0.016 0.000 1.643 43 Q HN 0.573 nan 8.270 nan 0.000 0.717 44 D N 0.702 121.093 120.400 -0.016 0.000 2.455 44 D HA 0.131 4.771 4.640 -0.001 0.000 0.234 44 D C 0.942 177.212 176.300 -0.050 0.000 1.224 44 D CA 0.152 54.139 54.000 -0.022 0.000 0.999 44 D CB 0.156 40.952 40.800 -0.008 0.000 1.072 44 D HN 0.290 nan 8.370 nan 0.000 0.514 45 L N 2.790 123.976 121.223 -0.062 0.000 2.093 45 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 45 L C 2.462 179.272 176.870 -0.099 0.000 1.085 45 L CA 0.756 55.537 54.840 -0.098 0.000 0.755 45 L CB -0.108 41.893 42.059 -0.097 0.000 0.904 45 L HN 0.240 nan 8.230 nan 0.000 0.435 46 R N -0.232 120.223 120.500 -0.075 0.000 2.092 46 R HA -0.164 4.176 4.340 -0.001 0.000 0.231 46 R C 2.399 178.671 176.300 -0.047 0.000 1.119 46 R CA 1.097 57.150 56.100 -0.078 0.000 0.970 46 R CB -0.293 29.954 30.300 -0.088 0.000 0.864 46 R HN 0.129 nan 8.270 nan 0.000 0.440 47 R N 1.258 121.740 120.500 -0.031 0.000 2.081 47 R HA -0.040 4.300 4.340 -0.001 0.000 0.235 47 R C 1.984 178.288 176.300 0.007 0.000 1.131 47 R CA 1.874 57.980 56.100 0.011 0.000 0.960 47 R CB -0.627 29.679 30.300 0.009 0.000 0.856 47 R HN 0.215 nan 8.270 nan 0.000 0.436 48 A N 0.257 123.041 122.820 -0.060 0.000 1.930 48 A HA 0.044 4.364 4.320 -0.001 0.000 0.217 48 A C 2.377 179.883 177.584 -0.130 0.000 1.175 48 A CA 1.584 53.551 52.037 -0.116 0.000 0.627 48 A CB -1.016 17.882 19.000 -0.171 0.000 0.815 48 A HN 0.491 nan 8.150 nan 0.000 0.443 49 A N -1.397 121.348 122.820 -0.126 0.000 1.902 49 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 49 A C 2.153 179.723 177.584 -0.024 0.000 1.181 49 A CA 1.747 53.705 52.037 -0.132 0.000 0.623 49 A CB -0.801 18.117 19.000 -0.137 0.000 0.818 49 A HN 0.712 nan 8.150 nan 0.000 0.443 50 Y N 0.624 120.866 120.300 -0.096 0.000 2.200 50 Y HA -0.027 4.523 4.550 -0.001 0.000 0.290 50 Y C 2.647 178.579 175.900 0.053 0.000 1.137 50 Y CA 0.924 59.008 58.100 -0.028 0.000 1.163 50 Y CB -0.683 37.739 38.460 -0.063 0.000 0.988 50 Y HN 0.305 nan 8.280 nan 0.000 0.518 51 A N 0.372 123.125 122.820 -0.111 0.000 1.908 51 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 51 A C 2.334 179.809 177.584 -0.183 0.000 1.181 51 A CA 1.990 53.916 52.037 -0.185 0.000 0.627 51 A CB -1.171 17.760 19.000 -0.114 0.000 0.818 51 A HN 0.552 nan 8.150 nan 0.000 0.445 52 L N -2.292 118.856 121.223 -0.125 0.000 2.056 52 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 52 L C 2.478 179.292 176.870 -0.095 0.000 1.078 52 L CA 1.579 56.362 54.840 -0.094 0.000 0.749 52 L CB -0.593 41.433 42.059 -0.054 0.000 0.901 52 L HN 0.498 nan 8.230 nan 0.000 0.433 53 F N 1.230 121.042 119.950 -0.229 0.000 2.126 53 F HA -0.290 4.237 4.527 -0.001 0.000 0.299 53 F C 2.545 178.191 175.800 -0.256 0.000 1.096 53 F CA 2.108 59.980 58.000 -0.212 0.000 1.255 53 F CB -0.155 38.750 39.000 -0.159 0.000 0.997 53 F HN 0.105 nan 8.300 nan 0.000 0.479 54 E N -0.174 119.842 120.200 -0.307 0.000 2.077 54 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 54 E C 2.024 178.517 176.600 -0.179 0.000 0.989 54 E CA 1.262 57.463 56.400 -0.332 0.000 0.800 54 E CB -0.279 29.166 29.700 -0.425 0.000 0.746 54 E HN 0.462 nan 8.360 nan 0.000 0.452 55 A N 0.079 122.791 122.820 -0.180 0.000 2.063 55 A HA 0.073 4.392 4.320 -0.001 0.000 0.211 55 A C 1.915 179.372 177.584 -0.213 0.000 1.177 55 A CA 0.145 52.120 52.037 -0.104 0.000 0.759 55 A CB -0.312 18.604 19.000 -0.140 0.000 0.857 55 A HN 0.327 nan 8.150 nan 0.000 0.468 56 L N 1.260 122.256 121.223 -0.378 0.000 2.010 56 L HA -0.139 4.201 4.340 -0.001 0.000 0.219 56 L C -0.540 175.837 176.870 -0.822 0.000 1.077 56 L CA 2.992 57.431 54.840 -0.668 0.000 0.773 56 L CB -0.990 40.685 42.059 -0.641 0.000 0.892 56 L HN 0.263 nan 8.230 nan 0.000 0.436 57 P HA -0.213 nan 4.420 nan 0.000 0.221 57 P C 0.807 177.835 177.300 -0.454 0.000 1.145 57 P CA 1.688 64.468 63.100 -0.533 0.000 0.795 57 P CB -0.250 31.074 31.700 -0.627 0.000 0.775 58 Y N -0.680 119.507 120.300 -0.188 0.000 2.466 58 Y HA 0.214 4.764 4.550 -0.000 0.000 0.272 58 Y C 1.564 177.397 175.900 -0.111 0.000 1.169 58 Y CA -0.263 57.773 58.100 -0.107 0.000 1.285 58 Y CB -0.344 38.045 38.460 -0.118 0.000 1.078 58 Y HN -0.165 nan 8.280 nan 0.000 0.523 59 L N 1.772 122.931 121.223 -0.107 0.000 2.357 59 L HA 0.360 4.700 4.340 -0.001 0.000 0.273 59 L C -2.246 174.757 176.870 0.223 0.000 1.080 59 L CA -2.280 52.459 54.840 -0.168 0.000 0.803 59 L CB 0.575 42.262 42.059 -0.621 0.000 1.174 59 L HN -0.190 nan 8.230 nan 0.000 0.443 60 P HA -0.032 nan 4.420 nan 0.000 0.264 60 P C -0.484 177.008 177.300 0.320 0.000 1.183 60 P CA -0.050 63.202 63.100 0.254 0.000 0.763 60 P CB 0.456 32.293 31.700 0.228 0.000 0.807 61 E N 1.883 122.133 120.200 0.083 0.000 2.442 61 E HA 0.258 4.607 4.350 -0.001 0.000 0.262 61 E C 1.468 177.974 176.600 -0.157 0.000 1.004 61 E CA 1.733 57.971 56.400 -0.270 0.000 0.928 61 E CB -0.413 29.120 29.700 -0.278 0.000 0.937 61 E HN 0.680 nan 8.360 nan 0.000 0.446 62 G N 2.185 110.821 108.800 -0.274 0.000 2.184 62 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.264 62 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.264 62 G C 0.430 175.371 174.900 0.069 0.000 0.975 62 G CA 0.251 45.300 45.100 -0.085 0.000 0.642 62 G HN 0.853 nan 8.290 nan 0.000 0.536 63 A N -0.579 122.381 122.820 0.233 0.000 2.425 63 A HA 0.597 4.916 4.320 -0.001 0.000 0.242 63 A C 0.641 178.347 177.584 0.204 0.000 1.077 63 A CA 0.543 52.755 52.037 0.291 0.000 0.781 63 A CB 0.801 20.066 19.000 0.441 0.000 1.020 63 A HN 1.147 nan 8.150 nan 0.000 0.494 64 V N 2.839 122.860 119.914 0.179 0.000 2.364 64 V HA 0.238 4.358 4.120 -0.001 0.000 0.272 64 V C -0.120 176.069 176.094 0.159 0.000 1.036 64 V CA -0.314 62.051 62.300 0.108 0.000 0.880 64 V CB 1.103 32.979 31.823 0.089 0.000 0.991 64 V HN 0.550 nan 8.190 nan 0.000 0.460 65 V N 7.025 126.994 119.914 0.092 0.000 2.320 65 V HA 0.286 4.405 4.120 -0.001 0.000 0.265 65 V C -0.102 176.159 176.094 0.278 0.000 1.048 65 V CA -0.404 62.015 62.300 0.199 0.000 0.865 65 V CB 1.162 33.097 31.823 0.186 0.000 1.043 65 V HN 0.645 nan 8.190 nan 0.000 0.474 66 L N 5.732 127.120 121.223 0.275 0.000 2.257 66 L HA 0.806 5.145 4.340 -0.001 0.000 0.290 66 L C 0.241 177.305 176.870 0.324 0.000 1.044 66 L CA -0.052 54.938 54.840 0.251 0.000 0.810 66 L CB 0.793 42.907 42.059 0.092 0.000 1.193 66 L HN 0.658 nan 8.230 nan 0.000 0.425 67 A N 5.277 128.234 122.820 0.228 0.000 2.357 67 A HA 0.728 5.048 4.320 -0.001 0.000 0.295 67 A C -1.401 176.070 177.584 -0.188 0.000 1.121 67 A CA -0.517 51.533 52.037 0.022 0.000 0.742 67 A CB 1.394 20.298 19.000 -0.161 0.000 1.181 67 A HN 0.447 nan 8.150 nan 0.000 0.454 68 V N 3.371 123.189 119.914 -0.161 0.000 2.326 68 V HA 0.560 4.680 4.120 -0.001 0.000 0.281 68 V C -0.651 175.324 176.094 -0.198 0.000 1.015 68 V CA -0.387 61.786 62.300 -0.211 0.000 0.823 68 V CB 1.047 32.872 31.823 0.003 0.000 1.009 68 V HN 0.676 nan 8.190 nan 0.000 0.436 69 V N 4.172 123.994 119.914 -0.153 0.000 2.711 69 V HA 0.572 4.692 4.120 -0.001 0.000 0.304 69 V C -1.059 175.011 176.094 -0.041 0.000 1.097 69 V CA -0.548 61.697 62.300 -0.092 0.000 0.906 69 V CB 2.267 33.998 31.823 -0.154 0.000 1.015 69 V HN 0.859 nan 8.190 nan 0.000 0.427 79 A N 3.803 126.687 122.820 0.107 0.000 2.274 79 A HA 0.658 4.977 4.320 -0.001 0.000 0.309 79 A C -0.204 177.539 177.584 0.266 0.000 1.226 79 A CA -0.287 51.891 52.037 0.235 0.000 0.853 79 A CB 0.804 19.724 19.000 -0.134 0.000 1.146 79 A HN 0.707 nan 8.150 nan 0.000 0.518 80 V N -1.116 119.039 119.914 0.401 0.000 3.160 80 V HA 1.000 5.120 4.120 -0.001 0.000 0.310 80 V C -0.173 176.140 176.094 0.365 0.000 1.181 80 V CA -0.542 61.955 62.300 0.328 0.000 1.047 80 V CB 1.511 33.505 31.823 0.286 0.000 1.068 80 V HN 1.762 nan 8.190 nan 0.000 0.441 81 A N 0.879 123.889 122.820 0.317 0.000 2.374 81 A HA 1.015 5.335 4.320 -0.001 0.000 0.305 81 A C -0.247 177.521 177.584 0.307 0.000 1.053 81 A CA -0.161 52.055 52.037 0.298 0.000 0.726 81 A CB 1.330 20.482 19.000 0.254 0.000 1.229 81 A HN 2.373 nan 8.150 nan 0.000 0.431 82 A N 2.448 125.440 122.820 0.286 0.000 2.355 82 A HA 0.764 5.084 4.320 -0.001 0.000 0.317 82 A C -0.931 176.819 177.584 0.277 0.000 1.094 82 A CA -0.439 51.740 52.037 0.237 0.000 0.764 82 A CB 0.758 19.879 19.000 0.202 0.000 1.230 82 A HN 0.855 nan 8.150 nan 0.000 0.448 83 L N 2.620 123.958 121.223 0.191 0.000 2.313 83 L HA 0.763 5.102 4.340 -0.001 0.000 0.283 83 L C 0.735 177.677 176.870 0.120 0.000 1.013 83 L CA -0.276 54.658 54.840 0.157 0.000 0.816 83 L CB 1.755 43.911 42.059 0.161 0.000 1.236 83 L HN 0.899 nan 8.230 nan 0.000 0.419 84 G N 1.666 110.549 108.800 0.139 0.000 3.137 84 G HA2 0.317 4.276 3.960 -0.001 0.000 0.196 84 G HA3 0.317 4.276 3.960 -0.001 0.000 0.196 84 G C 0.387 175.292 174.900 0.009 0.000 1.135 84 G CA -0.509 44.663 45.100 0.120 0.000 0.803 84 G HN 0.484 nan 8.290 nan 0.000 0.619 85 R N -1.214 119.251 120.500 -0.058 0.000 2.120 85 R HA 0.024 4.363 4.340 -0.001 0.000 0.234 85 R C 0.141 176.126 176.300 -0.524 0.000 1.123 85 R CA 0.893 56.764 56.100 -0.383 0.000 0.975 85 R CB 0.046 29.927 30.300 -0.698 0.000 0.866 85 R HN 0.402 nan 8.270 nan 0.000 0.446 86 W N 0.036 121.292 121.300 -0.073 0.000 2.736 86 W HA 0.324 4.984 4.660 -0.001 0.000 0.355 86 W C -0.352 175.881 176.519 -0.478 0.000 1.102 86 W CA -0.664 56.524 57.345 -0.262 0.000 1.164 86 W CB 1.449 30.710 29.460 -0.331 0.000 1.422 86 W HN -0.295 nan 8.180 nan 0.000 0.572 87 T N 1.764 116.149 114.554 -0.282 0.000 2.823 87 T HA 0.507 4.857 4.350 -0.001 0.000 0.279 87 T C -1.287 173.098 174.700 -0.525 0.000 0.998 87 T CA -0.229 61.699 62.100 -0.287 0.000 0.994 87 T CB 0.889 69.722 68.868 -0.058 0.000 0.960 87 T HN 0.043 nan 8.240 nan 0.000 0.448 88 Y N 0.760 121.062 120.300 0.003 0.000 2.409 88 Y HA 0.647 5.196 4.550 -0.001 0.000 0.343 88 Y C -0.274 175.566 175.900 -0.099 0.000 0.973 88 Y CA -1.143 56.803 58.100 -0.257 0.000 1.064 88 Y CB 1.607 39.559 38.460 -0.847 0.000 1.207 88 Y HN 0.267 nan 8.280 nan 0.000 0.452 89 V N 2.510 122.535 119.914 0.185 0.000 2.524 89 V HA 0.940 5.059 4.120 -0.001 0.000 0.297 89 V C -0.029 176.264 176.094 0.331 0.000 1.035 89 V CA -0.335 62.141 62.300 0.294 0.000 0.867 89 V CB 1.223 33.201 31.823 0.259 0.000 1.004 89 V HN 1.038 nan 8.190 nan 0.000 0.426 90 G N 5.580 114.558 108.800 0.296 0.000 2.321 90 G HA2 0.470 4.430 3.960 -0.001 0.000 0.296 90 G HA3 0.470 4.430 3.960 -0.001 0.000 0.296 90 G C -3.501 171.442 174.900 0.071 0.000 1.287 90 G CA -0.658 44.299 45.100 -0.238 0.000 0.846 90 G HN 0.458 nan 8.290 nan 0.000 0.508 91 P HA 0.218 nan 4.420 nan 0.000 0.271 91 P C -0.942 176.467 177.300 0.182 0.000 1.216 91 P CA 0.179 63.390 63.100 0.185 0.000 0.776 91 P CB 1.417 33.166 31.700 0.080 0.000 0.881 92 D N 2.775 123.305 120.400 0.218 0.000 2.619 92 D HA 0.023 4.663 4.640 -0.001 0.000 0.224 92 D C 0.377 176.758 176.300 0.134 0.000 1.133 92 D CA -0.099 54.033 54.000 0.221 0.000 1.017 92 D CB -1.095 39.831 40.800 0.211 0.000 1.077 92 D HN 0.227 nan 8.370 nan 0.000 0.503 93 N N 0.887 119.631 118.700 0.073 0.000 2.241 93 N HA 0.186 4.925 4.740 -0.001 0.000 0.238 93 N C 1.175 176.675 175.510 -0.017 0.000 1.244 93 N CA -0.016 53.048 53.050 0.024 0.000 0.880 93 N CB 0.518 39.003 38.487 -0.002 0.000 1.179 93 N HN 0.201 nan 8.380 nan 0.000 0.513 94 G N 0.544 109.336 108.800 -0.014 0.000 2.175 94 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.244 94 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.244 94 G C 0.712 175.477 174.900 -0.225 0.000 0.982 94 G CA 0.354 45.414 45.100 -0.066 0.000 0.641 94 G HN 0.370 nan 8.290 nan 0.000 0.527 95 L N -0.077 120.948 121.223 -0.330 0.000 2.043 95 L HA 0.146 4.486 4.340 -0.001 0.000 0.212 95 L C 2.133 178.591 176.870 -0.688 0.000 1.075 95 L CA 2.543 57.070 54.840 -0.522 0.000 0.752 95 L CB -0.588 41.044 42.059 -0.712 0.000 0.891 95 L HN 0.239 nan 8.230 nan 0.000 0.432 96 F N -0.806 118.721 119.950 -0.705 0.000 2.773 96 F HA 0.100 4.627 4.527 -0.001 0.000 0.304 96 F C 2.120 177.242 175.800 -1.131 0.000 1.129 96 F CA 0.538 57.835 58.000 -1.171 0.000 1.378 96 F CB -1.300 36.452 39.000 -2.081 0.000 1.095 96 F HN -0.025 nan 8.300 nan 0.000 0.565 97 T N 0.774 115.061 114.554 -0.445 0.000 2.624 97 T HA -0.249 4.101 4.350 -0.001 0.000 0.268 97 T C 2.238 176.920 174.700 -0.031 0.000 1.041 97 T CA 1.669 63.699 62.100 -0.116 0.000 1.159 97 T CB -0.430 68.402 68.868 -0.061 0.000 0.863 97 T HN 0.273 nan 8.240 nan 0.000 0.434 98 L N 0.539 121.715 121.223 -0.078 0.000 2.056 98 L HA -0.023 4.317 4.340 -0.001 0.000 0.207 98 L C 3.103 180.085 176.870 0.187 0.000 1.078 98 L CA 1.069 55.916 54.840 0.011 0.000 0.749 98 L CB -0.758 41.233 42.059 -0.113 0.000 0.901 98 L HN 0.254 nan 8.230 nan 0.000 0.433 99 A N -0.280 122.567 122.820 0.046 0.000 1.908 99 A HA -0.230 4.089 4.320 -0.001 0.000 0.218 99 A C 1.886 179.559 177.584 0.149 0.000 1.181 99 A CA 1.474 53.532 52.037 0.036 0.000 0.627 99 A CB -0.840 18.077 19.000 -0.139 0.000 0.818 99 A HN 0.537 nan 8.150 nan 0.000 0.445 100 W N -0.163 121.117 121.300 -0.033 0.000 2.611 100 W HA 0.073 4.733 4.660 -0.000 0.000 0.251 100 W C 1.730 178.281 176.519 0.052 0.000 1.265 100 W CA 0.183 57.509 57.345 -0.033 0.000 1.295 100 W CB -0.949 28.468 29.460 -0.071 0.000 1.129 100 W HN 0.296 nan 8.180 nan 0.000 0.630 101 L N -0.615 120.782 121.223 0.290 0.000 2.240 101 L HA -0.113 4.226 4.340 -0.001 0.000 0.211 101 L C 2.088 179.093 176.870 0.225 0.000 1.106 101 L CA 0.785 55.760 54.840 0.225 0.000 0.793 101 L CB -0.541 41.642 42.059 0.207 0.000 0.927 101 L HN -0.103 nan 8.230 nan 0.000 0.446 102 L N -1.183 120.192 121.223 0.253 0.000 2.307 102 L HA 0.061 4.401 4.340 -0.001 0.000 0.211 102 L C 0.154 177.204 176.870 0.300 0.000 1.099 102 L CA 0.394 55.367 54.840 0.222 0.000 0.816 102 L CB 0.077 42.214 42.059 0.131 0.000 0.952 102 L HN 0.144 nan 8.230 nan 0.000 0.455 103 D N -0.242 120.373 120.400 0.359 0.000 2.527 103 D HA 0.216 4.855 4.640 -0.001 0.000 0.242 103 D C -2.702 173.786 176.300 0.313 0.000 1.285 103 D CA -1.629 52.611 54.000 0.401 0.000 0.886 103 D CB 1.311 42.539 40.800 0.714 0.000 1.402 103 D HN -0.214 nan 8.370 nan 0.000 0.528 104 P HA 0.201 nan 4.420 nan 0.000 0.271 104 P C -2.368 174.866 177.300 -0.110 0.000 1.233 104 P CA -0.884 62.203 63.100 -0.022 0.000 0.764 104 P CB 0.366 32.061 31.700 -0.008 0.000 0.825 105 P HA 0.088 nan 4.420 nan 0.000 0.269 105 P C 0.402 177.593 177.300 -0.182 0.000 1.209 105 P CA 0.011 62.964 63.100 -0.245 0.000 0.776 105 P CB 1.201 32.608 31.700 -0.488 0.000 0.876 106 R N 1.562 122.007 120.500 -0.092 0.000 2.175 106 R HA 0.198 4.538 4.340 -0.001 0.000 0.202 106 R C 0.977 177.219 176.300 -0.098 0.000 1.018 106 R CA 0.610 56.662 56.100 -0.079 0.000 1.029 106 R CB 0.271 30.550 30.300 -0.035 0.000 0.959 106 R HN 0.559 nan 8.270 nan 0.000 0.480 107 R N -0.520 119.929 120.500 -0.084 0.000 2.771 107 R HA 0.673 5.013 4.340 -0.001 0.000 0.274 107 R C -1.326 174.870 176.300 -0.173 0.000 0.987 107 R CA -0.576 55.431 56.100 -0.154 0.000 0.908 107 R CB 2.511 32.776 30.300 -0.059 0.000 1.213 107 R HN 0.034 nan 8.270 nan 0.000 0.468 108 A N 2.029 124.613 122.820 -0.395 0.000 2.498 108 A HA 0.866 5.186 4.320 -0.001 0.000 0.298 108 A C -1.558 175.700 177.584 -0.544 0.000 1.075 108 A CA -0.554 51.337 52.037 -0.244 0.000 0.714 108 A CB 1.186 20.094 19.000 -0.153 0.000 1.299 108 A HN 0.522 nan 8.150 nan 0.000 0.407 109 F N 0.836 120.810 119.950 0.040 0.000 2.601 109 F HA 0.459 4.986 4.527 -0.001 0.000 0.309 109 F C -0.171 175.658 175.800 0.048 0.000 1.089 109 F CA -0.865 57.155 58.000 0.032 0.000 0.940 109 F CB 1.736 40.748 39.000 0.019 0.000 1.273 109 F HN 0.324 nan 8.300 nan 0.000 0.450 110 L N 3.582 124.928 121.223 0.205 0.000 2.380 110 L HA 0.340 4.679 4.340 -0.001 0.000 0.273 110 L C -0.293 176.646 176.870 0.117 0.000 1.138 110 L CA -0.151 54.769 54.840 0.132 0.000 0.832 110 L CB 0.999 43.107 42.059 0.082 0.000 1.124 110 L HN 0.523 nan 8.230 nan 0.000 0.454 111 L N 4.973 126.244 121.223 0.080 0.000 2.260 111 L HA 0.282 4.621 4.340 -0.001 0.000 0.289 111 L C 0.395 177.250 176.870 -0.025 0.000 1.057 111 L CA -0.067 54.786 54.840 0.022 0.000 0.811 111 L CB 0.560 42.625 42.059 0.010 0.000 1.184 111 L HN 0.622 nan 8.230 nan 0.000 0.429 112 E N 3.768 123.948 120.200 -0.033 0.000 4.017 112 E HA 0.199 4.548 4.350 -0.001 0.000 0.205 112 E C -2.339 174.231 176.600 -0.049 0.000 1.054 112 E CA -1.181 55.198 56.400 -0.035 0.000 1.398 112 E CB 0.764 30.455 29.700 -0.015 0.000 1.164 112 E HN 0.473 nan 8.360 nan 0.000 0.445 113 P HA 0.191 nan 4.420 nan 0.000 0.274 113 P C -2.380 174.896 177.300 -0.040 0.000 1.246 113 P CA -1.054 62.008 63.100 -0.063 0.000 0.795 113 P CB 0.110 31.768 31.700 -0.069 0.000 1.006 114 P HA 0.198 nan 4.420 nan 0.000 0.276 114 P C 0.035 177.321 177.300 -0.023 0.000 1.235 114 P CA -0.154 62.936 63.100 -0.018 0.000 0.772 114 P CB 0.782 32.479 31.700 -0.005 0.000 0.871 115 R N 4.635 125.118 120.500 -0.028 0.000 2.537 115 R HA 0.160 4.500 4.340 -0.001 0.000 0.280 115 R C -1.683 174.602 176.300 -0.025 0.000 1.058 115 R CA -1.186 54.892 56.100 -0.036 0.000 1.057 115 R CB -0.034 30.241 30.300 -0.041 0.000 0.973 115 R HN 0.416 nan 8.270 nan 0.000 0.438 116 P HA 0.039 nan 4.420 nan 0.000 0.269 116 P C -1.069 176.232 177.300 0.002 0.000 1.209 116 P CA 0.055 63.145 63.100 -0.017 0.000 0.776 116 P CB 0.620 32.300 31.700 -0.033 0.000 0.876 117 R N 3.189 123.698 120.500 0.016 0.000 2.229 117 R HA 0.367 4.707 4.340 -0.001 0.000 0.328 117 R C -1.794 174.542 176.300 0.060 0.000 1.009 117 R CA -1.883 54.240 56.100 0.039 0.000 0.864 117 R CB -0.167 30.152 30.300 0.032 0.000 1.085 117 R HN 0.488 nan 8.270 nan 0.000 0.453 118 P HA 0.148 nan 4.420 nan 0.000 0.271 118 P C -0.226 177.119 177.300 0.076 0.000 1.216 118 P CA -0.238 62.941 63.100 0.131 0.000 0.771 118 P CB 1.069 32.955 31.700 0.310 0.000 0.864 119 K N 1.400 121.817 120.400 0.029 0.000 2.167 119 K HA 0.134 4.453 4.320 -0.001 0.000 0.203 119 K C 1.066 177.652 176.600 -0.022 0.000 1.052 119 K CA 0.799 57.089 56.287 0.004 0.000 0.956 119 K CB 0.118 32.615 32.500 -0.005 0.000 0.735 119 K HN 0.589 nan 8.250 nan 0.000 0.451 120 A N 0.650 123.429 122.820 -0.069 0.000 2.356 120 A HA 0.819 5.139 4.320 -0.001 0.000 0.323 120 A C -1.265 176.180 177.584 -0.232 0.000 1.119 120 A CA -0.577 51.381 52.037 -0.132 0.000 0.790 120 A CB 1.660 20.562 19.000 -0.164 0.000 1.273 120 A HN 0.112 nan 8.150 nan 0.000 0.452 121 A N 1.468 124.157 122.820 -0.218 0.000 2.530 121 A HA 0.561 4.881 4.320 -0.001 0.000 0.297 121 A C -0.847 176.662 177.584 -0.126 0.000 1.059 121 A CA -0.491 51.398 52.037 -0.246 0.000 0.782 121 A CB 0.234 19.334 19.000 0.167 0.000 1.301 121 A HN 0.833 nan 8.150 nan 0.000 0.394 122 L N 1.922 123.028 121.223 -0.195 0.000 2.472 122 L HA 0.286 4.626 4.340 -0.001 0.000 0.260 122 L C -1.914 175.026 176.870 0.117 0.000 1.209 122 L CA -1.700 53.118 54.840 -0.036 0.000 0.817 122 L CB 0.333 42.364 42.059 -0.047 0.000 1.106 122 L HN 0.430 nan 8.230 nan 0.000 0.479 123 P HA -0.031 nan 4.420 nan 0.000 0.256 123 P C 0.578 177.953 177.300 0.125 0.000 1.173 123 P CA 0.972 64.125 63.100 0.088 0.000 0.768 123 P CB 0.305 32.038 31.700 0.055 0.000 0.758 124 G N 1.879 110.751 108.800 0.121 0.000 2.168 124 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.257 124 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.257 124 G C -0.093 174.889 174.900 0.138 0.000 0.997 124 G CA -0.240 44.922 45.100 0.102 0.000 0.708 124 G HN 0.558 nan 8.290 nan 0.000 0.520 125 W N 0.726 122.028 121.300 0.002 0.000 2.261 125 W HA 0.623 5.283 4.660 0.001 0.000 0.323 125 W C 0.054 176.574 176.519 0.002 0.000 1.243 125 W CA 0.163 57.510 57.345 0.003 0.000 1.210 125 W CB 0.946 30.409 29.460 0.004 0.000 1.149 125 W HN 0.875 nan 8.180 nan 0.000 0.562 126 A N 7.166 129.371 122.820 -1.026 0.000 2.555 126 A HA 0.461 4.781 4.320 -0.001 0.000 0.297 126 A C -2.592 174.246 177.584 -1.244 0.000 1.060 126 A CA -1.266 50.137 52.037 -1.057 0.000 0.710 126 A CB 0.784 19.533 19.000 -0.419 0.000 1.282 126 A HN 0.526 nan 8.150 nan 0.000 0.399 127 P HA 0.384 nan 4.420 nan 0.000 0.272 127 P C 0.628 177.733 177.300 -0.324 0.000 1.230 127 P CA 0.213 62.971 63.100 -0.570 0.000 0.788 127 P CB 0.679 32.213 31.700 -0.277 0.000 0.949 128 G N 0.764 109.445 108.800 -0.199 0.000 2.554 128 G HA2 0.066 4.026 3.960 -0.001 0.000 0.238 128 G HA3 0.066 4.026 3.960 -0.001 0.000 0.238 128 G C -0.328 174.498 174.900 -0.123 0.000 1.259 128 G CA -0.365 44.651 45.100 -0.141 0.000 0.843 128 G HN 0.682 nan 8.290 nan 0.000 0.582 129 E N 0.503 120.640 120.200 -0.105 0.000 2.283 129 E HA 0.417 4.767 4.350 -0.001 0.000 0.278 129 E C 0.691 177.232 176.600 -0.099 0.000 1.027 129 E CA 0.109 56.453 56.400 -0.094 0.000 0.843 129 E CB 0.548 30.205 29.700 -0.071 0.000 1.062 129 E HN 1.197 nan 8.360 nan 0.000 0.401 130 A N 3.263 125.999 122.820 -0.140 0.000 2.610 130 A HA -0.190 4.129 4.320 -0.001 0.000 0.299 130 A C 0.743 178.159 177.584 -0.280 0.000 1.487 130 A CA 1.379 53.264 52.037 -0.252 0.000 0.743 130 A CB -2.515 16.454 19.000 -0.050 0.000 1.070 130 A HN 0.795 nan 8.150 nan 0.000 0.439 131 T N -4.182 110.235 114.554 -0.228 0.000 3.003 131 T HA 0.531 4.881 4.350 -0.001 0.000 0.261 131 T C 0.042 174.683 174.700 -0.099 0.000 1.003 131 T CA 0.520 62.535 62.100 -0.142 0.000 0.917 131 T CB 0.378 69.195 68.868 -0.084 0.000 1.084 131 T HN 1.426 nan 8.240 nan 0.000 0.522 132 F N 1.977 121.733 119.950 -0.323 0.000 3.020 132 F HA 0.411 4.938 4.527 -0.001 0.000 0.389 132 F C 0.272 175.978 175.800 -0.156 0.000 1.265 132 F CA -2.049 55.807 58.000 -0.240 0.000 1.195 132 F CB -0.229 38.646 39.000 -0.208 0.000 2.250 132 F HN 0.036 nan 8.300 nan 0.000 0.627 133 H N 1.339 120.592 119.070 0.304 0.000 2.422 133 H HA -0.055 4.501 4.556 -0.001 0.000 0.298 133 H C 2.244 177.705 175.328 0.223 0.000 1.098 133 H CA 2.023 58.154 56.048 0.138 0.000 1.315 133 H CB 0.164 29.999 29.762 0.121 0.000 1.382 133 H HN 0.616 nan 8.280 nan 0.000 0.523 134 G N 0.390 109.595 108.800 0.676 0.000 2.440 134 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.218 134 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.218 134 G C 1.686 176.652 174.900 0.109 0.000 1.154 134 G CA 0.849 46.352 45.100 0.672 0.000 0.767 134 G HN 0.342 nan 8.290 nan 0.000 0.552 135 R N 0.114 120.300 120.500 -0.523 0.000 2.055 135 R HA -0.021 4.319 4.340 -0.001 0.000 0.226 135 R C 1.704 177.817 176.300 -0.313 0.000 1.135 135 R CA 1.510 57.198 56.100 -0.686 0.000 0.959 135 R CB -0.113 29.317 30.300 -1.451 0.000 0.854 135 R HN 0.194 nan 8.270 nan 0.000 0.431 136 D N -0.501 119.749 120.400 -0.251 0.000 2.333 136 D HA -0.012 4.627 4.640 -0.001 0.000 0.208 136 D C 1.506 177.741 176.300 -0.108 0.000 0.984 136 D CA 0.633 54.546 54.000 -0.145 0.000 0.873 136 D CB 0.776 41.498 40.800 -0.129 0.000 0.935 136 D HN 0.142 nan 8.370 nan 0.000 0.521 137 V N -0.450 119.388 119.914 -0.127 0.000 3.054 137 V HA 0.008 4.127 4.120 -0.001 0.000 0.227 137 V C 1.689 177.673 176.094 -0.183 0.000 1.252 137 V CA 0.152 62.325 62.300 -0.212 0.000 1.279 137 V CB -0.277 31.314 31.823 -0.387 0.000 1.118 137 V HN -0.087 nan 8.190 nan 0.000 0.504 138 F N 1.752 121.757 119.950 0.092 0.000 2.146 138 F HA 0.023 4.549 4.527 -0.001 0.000 0.298 138 F C 2.522 178.337 175.800 0.024 0.000 1.096 138 F CA 1.431 59.483 58.000 0.085 0.000 1.275 138 F CB -1.195 37.891 39.000 0.143 0.000 1.008 138 F HN 0.114 nan 8.300 nan 0.000 0.480 139 A N 0.937 123.846 122.820 0.149 0.000 1.883 139 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 139 A C -0.001 177.597 177.584 0.023 0.000 1.186 139 A CA 1.824 53.876 52.037 0.025 0.000 0.624 139 A CB -2.193 16.781 19.000 -0.044 0.000 0.822 139 A HN 0.261 nan 8.150 nan 0.000 0.444 140 P HA -0.109 nan 4.420 nan 0.000 0.218 140 P C 1.522 178.854 177.300 0.054 0.000 1.149 140 P CA 1.835 64.947 63.100 0.021 0.000 0.817 140 P CB -0.116 31.581 31.700 -0.005 0.000 0.785 141 A N 0.770 123.623 122.820 0.055 0.000 1.873 141 A HA 0.010 4.330 4.320 -0.001 0.000 0.215 141 A C 2.531 180.180 177.584 0.108 0.000 1.186 141 A CA 1.995 54.069 52.037 0.061 0.000 0.616 141 A CB -1.520 17.535 19.000 0.093 0.000 0.823 141 A HN 0.217 nan 8.150 nan 0.000 0.442 142 A N -0.070 122.816 122.820 0.109 0.000 1.902 142 A HA 0.159 4.479 4.320 -0.001 0.000 0.217 142 A C 2.500 180.126 177.584 0.069 0.000 1.181 142 A CA 2.105 54.195 52.037 0.088 0.000 0.623 142 A CB -1.010 18.021 19.000 0.052 0.000 0.818 142 A HN 1.031 nan 8.150 nan 0.000 0.443 143 A N -1.157 121.697 122.820 0.057 0.000 1.902 143 A HA -0.225 4.094 4.320 -0.001 0.000 0.217 143 A C 2.147 179.766 177.584 0.059 0.000 1.181 143 A CA 1.789 53.850 52.037 0.039 0.000 0.623 143 A CB -0.998 18.017 19.000 0.025 0.000 0.818 143 A HN 0.741 nan 8.150 nan 0.000 0.443 144 H N 0.266 119.330 119.070 -0.011 0.000 2.289 144 H HA -0.115 4.441 4.556 -0.001 0.000 0.296 144 H C 1.909 177.223 175.328 -0.024 0.000 1.091 144 H CA 2.207 58.242 56.048 -0.020 0.000 1.274 144 H CB -0.311 29.436 29.762 -0.026 0.000 1.364 144 H HN 0.418 nan 8.280 nan 0.000 0.490 145 L N 0.162 121.501 121.223 0.193 0.000 2.093 145 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 145 L C 3.144 180.032 176.870 0.030 0.000 1.085 145 L CA 0.904 55.809 54.840 0.109 0.000 0.755 145 L CB -0.549 41.572 42.059 0.103 0.000 0.904 145 L HN 0.273 nan 8.230 nan 0.000 0.435 146 A N 0.042 122.879 122.820 0.028 0.000 1.972 146 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 146 A C 2.221 179.794 177.584 -0.017 0.000 1.169 146 A CA 1.317 53.360 52.037 0.010 0.000 0.635 146 A CB -0.602 18.404 19.000 0.010 0.000 0.810 146 A HN 0.385 nan 8.150 nan 0.000 0.446 147 L N -1.756 119.439 121.223 -0.047 0.000 2.291 147 L HA 0.080 4.419 4.340 -0.001 0.000 0.214 147 L C 1.830 178.649 176.870 -0.085 0.000 1.120 147 L CA 0.793 55.589 54.840 -0.074 0.000 0.799 147 L CB -0.203 41.787 42.059 -0.115 0.000 0.925 147 L HN 0.616 nan 8.230 nan 0.000 0.446 148 G N -0.327 108.421 108.800 -0.087 0.000 2.163 148 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.213 148 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.213 148 G C 0.179 175.011 174.900 -0.113 0.000 0.991 148 G CA -0.458 44.597 45.100 -0.075 0.000 0.653 148 G HN 0.142 nan 8.290 nan 0.000 0.518 149 L N 2.390 123.476 121.223 -0.228 0.000 2.439 149 L HA 0.334 4.674 4.340 -0.001 0.000 0.269 149 L C -1.012 175.802 176.870 -0.093 0.000 1.179 149 L CA -1.723 52.926 54.840 -0.318 0.000 0.828 149 L CB 0.269 41.783 42.059 -0.908 0.000 1.106 149 L HN 0.022 nan 8.230 nan 0.000 0.467 150 P HA -0.008 nan 4.420 nan 0.000 0.264 150 P C -2.200 175.105 177.300 0.007 0.000 1.183 150 P CA -1.085 62.020 63.100 0.008 0.000 0.763 150 P CB 0.298 31.993 31.700 -0.008 0.000 0.807 151 P HA -0.184 nan 4.420 nan 0.000 0.217 151 P C 1.305 178.022 177.300 -0.972 0.000 1.150 151 P CA 1.601 64.329 63.100 -0.621 0.000 0.832 151 P CB -0.051 31.173 31.700 -0.794 0.000 0.787 152 E N 0.259 120.026 120.200 -0.721 0.000 2.396 152 E HA -0.109 4.240 4.350 -0.001 0.000 0.200 152 E C 2.005 178.489 176.600 -0.193 0.000 1.023 152 E CA 1.445 57.633 56.400 -0.354 0.000 0.857 152 E CB -1.520 28.166 29.700 -0.024 0.000 0.775 152 E HN 0.272 nan 8.360 nan 0.000 0.525 153 G N 1.094 109.779 108.800 -0.192 0.000 2.744 153 G HA2 0.015 3.975 3.960 -0.001 0.000 0.211 153 G HA3 0.015 3.975 3.960 -0.001 0.000 0.211 153 G C 1.544 176.267 174.900 -0.294 0.000 1.143 153 G CA -0.015 45.012 45.100 -0.120 0.000 0.788 153 G HN 0.178 nan 8.290 nan 0.000 0.534 154 L N -0.534 120.453 121.223 -0.392 0.000 2.162 154 L HA 0.369 4.709 4.340 -0.001 0.000 0.205 154 L C 1.475 178.270 176.870 -0.126 0.000 1.086 154 L CA 0.848 55.490 54.840 -0.331 0.000 0.778 154 L CB -0.100 41.778 42.059 -0.302 0.000 0.928 154 L HN 0.350 nan 8.230 nan 0.000 0.446 155 G N -1.292 107.484 108.800 -0.040 0.000 2.323 155 G HA2 0.180 4.139 3.960 -0.001 0.000 0.291 155 G HA3 0.180 4.139 3.960 -0.001 0.000 0.291 155 G C -2.984 172.001 174.900 0.141 0.000 1.278 155 G CA -0.710 44.416 45.100 0.043 0.000 0.860 155 G HN -0.269 nan 8.290 nan 0.000 0.504 156 P HA 0.219 nan 4.420 nan 0.000 0.271 156 P C -0.442 176.953 177.300 0.158 0.000 1.216 156 P CA 0.181 63.357 63.100 0.128 0.000 0.776 156 P CB 1.478 33.216 31.700 0.063 0.000 0.881 157 E N 2.051 122.316 120.200 0.109 0.000 2.354 157 E HA 0.326 4.675 4.350 -0.001 0.000 0.269 157 E C -0.463 176.025 176.600 -0.187 0.000 1.036 157 E CA -0.791 55.487 56.400 -0.204 0.000 0.876 157 E CB 0.756 30.273 29.700 -0.304 0.000 1.009 157 E HN 0.330 nan 8.360 nan 0.000 0.416 158 V N 1.138 120.894 119.914 -0.263 0.000 3.001 158 V HA 0.623 4.743 4.120 -0.001 0.000 0.314 158 V C -2.665 173.317 176.094 -0.188 0.000 1.099 158 V CA -2.726 59.480 62.300 -0.156 0.000 0.989 158 V CB 1.314 33.087 31.823 -0.083 0.000 1.040 158 V HN 0.641 nan 8.190 nan 0.000 0.434 159 P HA 0.191 nan 4.420 nan 0.000 0.267 159 P C 1.114 178.336 177.300 -0.131 0.000 1.205 159 P CA 0.089 63.115 63.100 -0.123 0.000 0.765 159 P CB 1.036 32.687 31.700 -0.082 0.000 0.828 160 V N 2.234 122.052 119.914 -0.160 0.000 2.568 160 V HA -0.241 3.879 4.120 -0.001 0.000 0.253 160 V C 1.703 177.704 176.094 -0.155 0.000 1.072 160 V CA 1.818 64.002 62.300 -0.193 0.000 1.084 160 V CB -1.297 30.386 31.823 -0.233 0.000 0.676 160 V HN 0.566 nan 8.190 nan 0.000 0.469 161 E N 2.487 122.622 120.200 -0.107 0.000 2.338 161 E HA -0.204 4.146 4.350 -0.001 0.000 0.197 161 E C 1.979 178.552 176.600 -0.045 0.000 1.007 161 E CA 1.697 58.054 56.400 -0.072 0.000 0.849 161 E CB -0.920 28.748 29.700 -0.054 0.000 0.774 161 E HN 0.813 nan 8.360 nan 0.000 0.506 162 T N -0.857 113.669 114.554 -0.046 0.000 3.100 162 T HA 0.163 4.512 4.350 -0.001 0.000 0.253 162 T C 1.180 175.887 174.700 0.013 0.000 1.118 162 T CA -0.270 61.821 62.100 -0.015 0.000 1.058 162 T CB -0.331 68.526 68.868 -0.017 0.000 0.953 162 T HN 0.012 nan 8.240 nan 0.000 0.515 163 L N 2.020 123.243 121.223 -0.001 0.000 2.485 163 L HA 0.460 4.799 4.340 -0.001 0.000 0.275 163 L C 0.949 177.905 176.870 0.144 0.000 1.207 163 L CA -0.746 54.140 54.840 0.077 0.000 0.855 163 L CB 0.153 42.200 42.059 -0.021 0.000 1.114 163 L HN 0.262 nan 8.230 nan 0.000 0.485 164 A N 4.937 127.881 122.820 0.206 0.000 2.340 164 A HA 0.643 4.963 4.320 -0.001 0.000 0.268 164 A C -0.089 177.629 177.584 0.224 0.000 1.100 164 A CA -0.317 51.821 52.037 0.169 0.000 0.803 164 A CB 0.496 19.570 19.000 0.124 0.000 1.043 164 A HN 0.817 nan 8.150 nan 0.000 0.488 165 R N 0.793 121.379 120.500 0.144 0.000 2.725 165 R HA 0.508 4.847 4.340 -0.001 0.000 0.277 165 R C -1.225 175.106 176.300 0.052 0.000 0.987 165 R CA -0.717 55.461 56.100 0.129 0.000 0.901 165 R CB 1.779 32.170 30.300 0.151 0.000 1.207 165 R HN 0.706 nan 8.270 nan 0.000 0.463 166 L N 2.997 124.228 121.223 0.014 0.000 2.439 166 L HA 0.373 4.713 4.340 -0.001 0.000 0.261 166 L C -1.502 175.361 176.870 -0.012 0.000 1.153 166 L CA -1.749 53.082 54.840 -0.014 0.000 0.808 166 L CB 0.769 42.799 42.059 -0.048 0.000 1.126 166 L HN 0.397 nan 8.230 nan 0.000 0.460 167 P HA 0.166 nan 4.420 nan 0.000 0.226 167 P C -0.966 176.311 177.300 -0.038 0.000 1.783 167 P CA 0.184 63.272 63.100 -0.020 0.000 0.980 167 P CB -0.248 31.441 31.700 -0.019 0.000 1.967 168 L N 1.234 122.430 121.223 -0.045 0.000 2.305 168 L HA 0.709 5.049 4.340 -0.001 0.000 0.284 168 L C 0.253 177.085 176.870 -0.063 0.000 1.013 168 L CA -0.821 53.976 54.840 -0.072 0.000 0.819 168 L CB 1.949 43.948 42.059 -0.100 0.000 1.227 168 L HN 0.074 nan 8.230 nan 0.000 0.417 169 A N 5.235 128.016 122.820 -0.066 0.000 2.335 169 A HA 0.725 5.045 4.320 -0.001 0.000 0.304 169 A C -0.562 176.983 177.584 -0.065 0.000 1.118 169 A CA -0.510 51.497 52.037 -0.051 0.000 0.757 169 A CB 0.870 19.851 19.000 -0.032 0.000 1.188 169 A HN 0.661 nan 8.150 nan 0.000 0.460 170 L N 1.750 122.934 121.223 -0.064 0.000 2.371 170 L HA 0.689 5.029 4.340 -0.001 0.000 0.272 170 L C 0.706 177.558 176.870 -0.029 0.000 1.124 170 L CA -0.127 54.675 54.840 -0.064 0.000 0.816 170 L CB 1.464 43.487 42.059 -0.060 0.000 1.129 170 L HN 0.776 nan 8.230 nan 0.000 0.448 171 T N -0.494 114.044 114.554 -0.027 0.000 2.840 171 T HA 0.094 4.444 4.350 -0.001 0.000 0.317 171 T C 0.335 175.030 174.700 -0.008 0.000 1.401 171 T CA -0.598 61.494 62.100 -0.013 0.000 1.028 171 T CB 1.735 70.593 68.868 -0.018 0.000 1.317 171 T HN 0.794 nan 8.240 nan 0.000 0.495 172 E N 1.201 121.401 120.200 -0.000 0.000 2.347 172 E HA 0.297 4.646 4.350 -0.001 0.000 0.196 172 E C 1.053 177.651 176.600 -0.002 0.000 1.008 172 E CA 1.124 57.526 56.400 0.003 0.000 0.852 172 E CB -0.371 29.333 29.700 0.007 0.000 0.783 172 E HN 1.110 nan 8.360 nan 0.000 0.505 173 G N 0.347 109.143 108.800 -0.007 0.000 2.451 173 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.208 173 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.208 173 G C -1.907 172.991 174.900 -0.003 0.000 1.248 173 G CA -0.131 44.964 45.100 -0.008 0.000 0.989 173 G HN 0.145 nan 8.290 nan 0.000 0.559 174 P HA 0.109 nan 4.420 nan 0.000 0.233 174 P C 0.292 177.589 177.300 -0.006 0.000 1.167 174 P CA 1.441 64.541 63.100 -0.000 0.000 0.770 174 P CB 0.002 31.706 31.700 0.006 0.000 0.837 175 E N 1.201 121.395 120.200 -0.010 0.000 2.174 175 E HA 0.518 4.867 4.350 -0.001 0.000 0.282 175 E C -0.123 176.461 176.600 -0.027 0.000 0.992 175 E CA -0.749 55.641 56.400 -0.016 0.000 0.803 175 E CB 1.659 31.351 29.700 -0.014 0.000 1.090 175 E HN 0.053 nan 8.360 nan 0.000 0.396 176 G N 2.243 111.021 108.800 -0.036 0.000 3.021 176 G HA2 0.610 4.570 3.960 -0.001 0.000 0.290 176 G HA3 0.610 4.570 3.960 -0.001 0.000 0.290 176 G C -1.064 173.799 174.900 -0.063 0.000 1.291 176 G CA -0.552 44.516 45.100 -0.053 0.000 0.834 176 G HN 0.703 nan 8.290 nan 0.000 0.564 177 E N -1.865 118.282 120.200 -0.088 0.000 2.445 177 E HA 0.542 4.892 4.350 -0.001 0.000 0.279 177 E C -1.556 174.956 176.600 -0.146 0.000 1.018 177 E CA -0.908 55.434 56.400 -0.098 0.000 0.816 177 E CB 1.824 31.471 29.700 -0.089 0.000 1.356 177 E HN 0.305 nan 8.360 nan 0.000 0.462 178 V N 2.692 122.508 119.914 -0.164 0.000 2.470 178 V HA -0.011 4.109 4.120 -0.001 0.000 0.276 178 V C 0.972 176.882 176.094 -0.306 0.000 1.040 178 V CA -0.038 62.102 62.300 -0.267 0.000 1.008 178 V CB 0.619 32.267 31.823 -0.291 0.000 0.990 178 V HN 0.724 nan 8.190 nan 0.000 0.477 179 L N 5.255 126.263 121.223 -0.359 0.000 2.049 179 L HA 0.220 4.560 4.340 -0.001 0.000 0.203 179 L C 1.017 177.665 176.870 -0.370 0.000 1.074 179 L CA 2.210 56.851 54.840 -0.332 0.000 0.749 179 L CB 0.175 42.017 42.059 -0.361 0.000 0.907 179 L HN 0.837 nan 8.230 nan 0.000 0.439 180 T N -3.135 111.101 114.554 -0.530 0.000 2.658 180 T HA 0.388 4.737 4.350 -0.001 0.000 0.306 180 T C -1.842 172.405 174.700 -0.755 0.000 1.544 180 T CA -0.663 61.135 62.100 -0.504 0.000 0.991 180 T CB -0.004 68.721 68.868 -0.238 0.000 1.774 180 T HN -0.121 nan 8.240 nan 0.000 0.479 181 F N 1.537 121.434 119.950 -0.089 0.000 2.593 181 F HA 0.572 5.099 4.527 -0.001 0.000 0.320 181 F C 0.213 175.996 175.800 -0.028 0.000 1.060 181 F CA -0.729 57.235 58.000 -0.060 0.000 0.940 181 F CB 1.621 40.599 39.000 -0.038 0.000 1.268 181 F HN 0.706 nan 8.300 nan 0.000 0.475 182 D N -0.103 120.415 120.400 0.197 0.000 2.506 182 D HA 0.226 4.866 4.640 -0.001 0.000 0.272 182 D C 1.067 177.390 176.300 0.038 0.000 1.214 182 D CA -0.723 53.351 54.000 0.124 0.000 1.067 182 D CB 0.394 41.295 40.800 0.167 0.000 1.117 182 D HN 0.598 nan 8.370 nan 0.000 0.578 183 R N -0.803 119.613 120.500 -0.139 0.000 2.241 183 R HA -0.058 4.281 4.340 -0.001 0.000 0.224 183 R C 0.621 176.708 176.300 -0.356 0.000 1.101 183 R CA 0.947 56.863 56.100 -0.307 0.000 0.995 183 R CB -0.662 29.348 30.300 -0.484 0.000 0.870 183 R HN 0.327 nan 8.270 nan 0.000 0.463 184 F N 0.334 120.311 119.950 0.045 0.000 2.727 184 F HA 0.385 4.912 4.527 -0.001 0.000 0.302 184 F C 1.580 177.392 175.800 0.020 0.000 1.097 184 F CA 0.231 58.247 58.000 0.026 0.000 1.330 184 F CB 0.767 39.785 39.000 0.030 0.000 1.084 184 F HN 0.303 nan 8.300 nan 0.000 0.578 185 G N 0.089 108.985 108.800 0.159 0.000 2.157 185 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.239 185 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.239 185 G C 0.137 175.155 174.900 0.197 0.000 0.982 185 G CA -0.398 44.752 45.100 0.084 0.000 0.650 185 G HN 0.248 nan 8.290 nan 0.000 0.527 186 N N 1.045 119.898 118.700 0.255 0.000 2.492 186 N HA 0.505 5.244 4.740 -0.001 0.000 0.260 186 N C 0.439 176.117 175.510 0.279 0.000 1.215 186 N CA 0.858 54.048 53.050 0.235 0.000 0.923 186 N CB 1.268 39.893 38.487 0.229 0.000 1.092 186 N HN 0.757 nan 8.380 nan 0.000 0.448 187 A N 2.891 125.824 122.820 0.188 0.000 2.274 187 A HA 0.452 4.772 4.320 -0.001 0.000 0.309 187 A C 0.014 177.463 177.584 -0.225 0.000 1.226 187 A CA -0.616 51.399 52.037 -0.037 0.000 0.853 187 A CB 0.251 19.262 19.000 0.018 0.000 1.146 187 A HN 0.518 nan 8.150 nan 0.000 0.518 188 I N 3.219 123.551 120.570 -0.396 0.000 2.331 188 I HA 0.335 4.505 4.170 -0.001 0.000 0.292 188 I C 1.036 176.899 176.117 -0.422 0.000 0.998 188 I CA 0.161 61.197 61.300 -0.439 0.000 1.267 188 I CB 0.892 38.460 38.000 -0.721 0.000 1.386 188 I HN 0.800 nan 8.210 nan 0.000 0.476 189 T N 0.837 115.201 114.554 -0.317 0.000 2.937 189 T HA 0.381 4.730 4.350 -0.001 0.000 0.283 189 T C 0.969 175.533 174.700 -0.226 0.000 1.012 189 T CA -0.241 61.707 62.100 -0.252 0.000 0.997 189 T CB 1.594 70.354 68.868 -0.180 0.000 1.136 189 T HN 0.660 nan 8.240 nan 0.000 0.551 190 T N -0.855 113.592 114.554 -0.178 0.000 3.107 190 T HA 0.302 4.651 4.350 -0.001 0.000 0.249 190 T C 0.690 175.330 174.700 -0.100 0.000 1.096 190 T CA -0.345 61.664 62.100 -0.151 0.000 1.012 190 T CB -0.581 68.207 68.868 -0.133 0.000 0.977 190 T HN 0.480 nan 8.240 nan 0.000 0.527 191 L N 1.536 122.705 121.223 -0.089 0.000 2.367 191 L HA 0.352 4.691 4.340 -0.001 0.000 0.275 191 L C 1.179 178.030 176.870 -0.031 0.000 1.129 191 L CA -0.450 54.357 54.840 -0.054 0.000 0.839 191 L CB 1.013 43.041 42.059 -0.052 0.000 1.133 191 L HN 0.180 nan 8.230 nan 0.000 0.453 192 L N 3.213 124.431 121.223 -0.008 0.000 2.529 192 L HA 0.126 4.465 4.340 -0.001 0.000 0.223 192 L C 0.799 177.682 176.870 0.023 0.000 1.113 192 L CA 0.216 55.068 54.840 0.020 0.000 0.861 192 L CB -0.143 41.935 42.059 0.032 0.000 1.012 192 L HN 0.648 nan 8.230 nan 0.000 0.461 193 R N 0.049 120.555 120.500 0.009 0.000 2.807 193 R HA 0.774 5.113 4.340 -0.001 0.000 0.276 193 R C -1.107 175.195 176.300 0.002 0.000 0.979 193 R CA -0.549 55.558 56.100 0.011 0.000 0.928 193 R CB 1.771 32.077 30.300 0.011 0.000 1.191 193 R HN -0.153 nan 8.270 nan 0.000 0.471 194 A N 3.480 126.305 122.820 0.008 0.000 2.815 194 A HA 0.382 4.702 4.320 -0.001 0.000 0.318 194 A C -2.391 175.193 177.584 0.001 0.000 1.186 194 A CA -1.631 50.408 52.037 0.003 0.000 0.754 194 A CB 0.525 19.534 19.000 0.015 0.000 1.151 194 A HN 0.707 nan 8.150 nan 0.000 0.452 195 P HA 0.135 nan 4.420 nan 0.000 0.261 195 P C 0.500 177.776 177.300 -0.040 0.000 1.183 195 P CA 0.407 63.496 63.100 -0.018 0.000 0.761 195 P CB 0.693 32.384 31.700 -0.015 0.000 0.785 196 V N 0.428 120.320 119.914 -0.037 0.000 2.617 196 V HA 0.333 4.452 4.120 -0.001 0.000 0.304 196 V C 1.570 177.612 176.094 -0.087 0.000 1.040 196 V CA 0.401 62.669 62.300 -0.053 0.000 1.149 196 V CB -0.570 31.230 31.823 -0.039 0.000 0.914 196 V HN 1.003 nan 8.190 nan 0.000 0.487 197 G N 2.512 111.233 108.800 -0.132 0.000 2.189 197 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.267 197 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.267 197 G C 0.707 175.401 174.900 -0.343 0.000 0.975 197 G CA 0.430 45.410 45.100 -0.201 0.000 0.644 197 G HN 1.756 nan 8.290 nan 0.000 0.537 198 G N -1.039 107.595 108.800 -0.277 0.000 2.535 198 G HA2 0.625 4.585 3.960 -0.001 0.000 0.282 198 G HA3 0.625 4.585 3.960 -0.001 0.000 0.282 198 G C -0.581 174.017 174.900 -0.504 0.000 1.350 198 G CA -0.685 44.255 45.100 -0.266 0.000 1.039 198 G HN 0.372 nan 8.290 nan 0.000 0.509 199 F N -1.990 117.970 119.950 0.018 0.000 2.588 199 F HA 0.534 5.061 4.527 -0.001 0.000 0.310 199 F C -0.106 175.699 175.800 0.009 0.000 1.082 199 F CA -0.793 57.217 58.000 0.017 0.000 0.929 199 F CB 2.481 41.490 39.000 0.015 0.000 1.254 199 F HN 0.327 nan 8.300 nan 0.000 0.455 200 V N 2.515 122.554 119.914 0.209 0.000 2.540 200 V HA 0.495 4.614 4.120 -0.001 0.000 0.302 200 V C -0.993 175.157 176.094 0.093 0.000 1.035 200 V CA -0.355 62.008 62.300 0.106 0.000 0.873 200 V CB 1.769 33.620 31.823 0.048 0.000 0.992 200 V HN 0.852 nan 8.190 nan 0.000 0.428 201 E N 4.694 124.928 120.200 0.056 0.000 2.134 201 E HA 0.652 5.002 4.350 -0.001 0.000 0.278 201 E C -1.712 174.898 176.600 0.016 0.000 0.959 201 E CA -0.394 56.025 56.400 0.033 0.000 0.783 201 E CB 1.938 31.650 29.700 0.019 0.000 1.095 201 E HN 0.620 nan 8.360 nan 0.000 0.399 202 V N 3.747 123.671 119.914 0.016 0.000 2.891 202 V HA 0.548 4.668 4.120 -0.001 0.000 0.304 202 V C 0.266 176.370 176.094 0.015 0.000 1.171 202 V CA 0.517 62.824 62.300 0.010 0.000 0.943 202 V CB 1.539 33.366 31.823 0.007 0.000 1.037 202 V HN 0.951 nan 8.190 nan 0.000 0.427 203 G N 4.096 112.904 108.800 0.014 0.000 2.225 203 G HA2 0.053 4.012 3.960 -0.001 0.000 0.267 203 G HA3 0.053 4.012 3.960 -0.001 0.000 0.267 203 G C 1.550 176.455 174.900 0.008 0.000 1.024 203 G CA 1.133 46.242 45.100 0.015 0.000 0.784 203 G HN 2.708 nan 8.290 nan 0.000 0.507 204 G N -1.900 106.902 108.800 0.003 0.000 2.159 204 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.256 204 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.256 204 G C 0.362 175.258 174.900 -0.006 0.000 0.977 204 G CA 1.098 46.196 45.100 -0.003 0.000 0.652 204 G HN 1.078 nan 8.290 nan 0.000 0.531 205 R N -0.642 119.859 120.500 0.001 0.000 2.732 205 R HA 0.708 5.047 4.340 -0.001 0.000 0.278 205 R C -0.062 176.242 176.300 0.005 0.000 0.976 205 R CA -0.948 55.152 56.100 0.001 0.000 0.963 205 R CB 1.222 31.530 30.300 0.013 0.000 1.150 205 R HN 0.154 nan 8.270 nan 0.000 0.478 206 R N 1.167 121.662 120.500 -0.009 0.000 2.239 206 R HA 0.317 4.656 4.340 -0.001 0.000 0.332 206 R C -0.939 175.414 176.300 0.089 0.000 0.988 206 R CA -0.453 55.643 56.100 -0.006 0.000 0.859 206 R CB 1.475 31.679 30.300 -0.161 0.000 1.148 206 R HN 0.227 nan 8.270 nan 0.000 0.482 207 V N 5.726 125.743 119.914 0.173 0.000 2.398 207 V HA 0.355 4.474 4.120 -0.001 0.000 0.286 207 V C -1.861 174.433 176.094 0.334 0.000 1.026 207 V CA -2.159 60.267 62.300 0.209 0.000 0.868 207 V CB 1.685 33.579 31.823 0.117 0.000 0.982 207 V HN 0.653 nan 8.190 nan 0.000 0.443 208 P HA 0.217 nan 4.420 nan 0.000 0.275 208 P C -0.681 176.620 177.300 0.001 0.000 1.227 208 P CA -0.076 63.061 63.100 0.063 0.000 0.781 208 P CB 1.492 33.248 31.700 0.094 0.000 0.906 209 V N 5.298 125.139 119.914 -0.121 0.000 2.465 209 V HA 0.419 4.539 4.120 -0.001 0.000 0.279 209 V C 0.812 176.905 176.094 -0.002 0.000 1.045 209 V CA -0.169 62.122 62.300 -0.016 0.000 0.938 209 V CB 0.754 32.549 31.823 -0.046 0.000 0.986 209 V HN 0.591 nan 8.190 nan 0.000 0.467 210 R N 3.186 123.756 120.500 0.116 0.000 2.831 210 R HA 0.589 4.928 4.340 -0.001 0.000 0.266 210 R C 0.335 176.644 176.300 0.016 0.000 1.051 210 R CA -0.801 55.338 56.100 0.064 0.000 0.943 210 R CB 2.072 32.442 30.300 0.117 0.000 1.228 210 R HN 0.554 nan 8.270 nan 0.000 0.467 211 R N -0.593 119.817 120.500 -0.149 0.000 2.194 211 R HA 0.149 4.489 4.340 -0.001 0.000 0.194 211 R C 0.534 176.478 176.300 -0.593 0.000 0.985 211 R CA 0.384 56.334 56.100 -0.249 0.000 1.104 211 R CB 0.428 30.638 30.300 -0.150 0.000 1.092 211 R HN 0.438 nan 8.270 nan 0.000 0.555 212 T N 0.345 114.575 114.554 -0.541 0.000 2.888 212 T HA 0.545 4.894 4.350 -0.001 0.000 0.284 212 T C -1.382 172.951 174.700 -0.612 0.000 1.017 212 T CA -0.616 61.111 62.100 -0.621 0.000 1.022 212 T CB 0.769 69.471 68.868 -0.277 0.000 1.013 212 T HN -0.121 nan 8.240 nan 0.000 0.465 213 F N 2.382 122.295 119.950 -0.063 0.000 2.467 213 F HA 0.804 5.331 4.527 -0.001 0.000 0.336 213 F C 0.920 176.694 175.800 -0.044 0.000 1.123 213 F CA -0.544 57.423 58.000 -0.056 0.000 0.964 213 F CB 1.867 40.815 39.000 -0.087 0.000 1.136 213 F HN 0.943 nan 8.300 nan 0.000 0.447 220 A N 1.674 124.491 122.820 -0.004 0.000 2.310 220 A HA 0.826 5.146 4.320 -0.001 0.000 0.299 220 A C -2.472 175.115 177.584 0.005 0.000 1.147 220 A CA -1.397 50.645 52.037 0.009 0.000 0.818 220 A CB 1.006 20.018 19.000 0.020 0.000 1.096 220 A HN 0.084 nan 8.150 nan 0.000 0.495 221 P HA 0.490 nan 4.420 nan 0.000 0.288 221 P C -0.958 176.376 177.300 0.056 0.000 1.267 221 P CA -0.289 62.830 63.100 0.031 0.000 0.815 221 P CB 1.769 33.494 31.700 0.041 0.000 0.989 222 V N 1.551 121.501 119.914 0.060 0.000 3.012 222 V HA 0.730 4.850 4.120 -0.001 0.000 0.307 222 V C -1.368 174.828 176.094 0.170 0.000 1.166 222 V CA -0.819 61.555 62.300 0.124 0.000 0.974 222 V CB 2.097 33.995 31.823 0.125 0.000 1.040 222 V HN 0.813 nan 8.190 nan 0.000 0.428 223 A N 5.268 128.193 122.820 0.176 0.000 2.340 223 A HA 1.053 5.372 4.320 -0.001 0.000 0.331 223 A C -1.247 176.466 177.584 0.215 0.000 1.140 223 A CA -0.305 51.774 52.037 0.070 0.000 0.801 223 A CB 1.303 20.310 19.000 0.011 0.000 1.234 223 A HN 1.892 nan 8.150 nan 0.000 0.469 224 Y N -0.857 119.520 120.300 0.129 0.000 2.677 224 Y HA 0.612 5.162 4.550 -0.001 0.000 0.334 224 Y C -1.405 174.560 175.900 0.109 0.000 1.196 224 Y CA -1.508 56.684 58.100 0.154 0.000 1.059 224 Y CB 0.686 39.345 38.460 0.332 0.000 1.315 224 Y HN 0.590 nan 8.280 nan 0.000 0.455 225 L N 3.065 124.423 121.223 0.224 0.000 2.313 225 L HA 0.701 5.041 4.340 -0.001 0.000 0.282 225 L C 0.619 177.667 176.870 0.297 0.000 1.092 225 L CA 0.530 55.457 54.840 0.145 0.000 0.831 225 L CB 0.359 42.491 42.059 0.121 0.000 1.159 225 L HN 0.970 nan 8.230 nan 0.000 0.442 226 G N 2.178 111.099 108.800 0.202 0.000 2.616 226 G HA2 0.270 4.230 3.960 -0.001 0.000 0.268 226 G HA3 0.270 4.230 3.960 -0.001 0.000 0.268 226 G C 0.828 175.889 174.900 0.267 0.000 1.213 226 G CA 0.116 45.410 45.100 0.324 0.000 0.926 226 G HN 0.859 nan 8.290 nan 0.000 0.523 227 S N -1.062 114.798 115.700 0.266 0.000 2.465 227 S HA -0.020 4.449 4.470 -0.001 0.000 0.241 227 S C 1.877 176.591 174.600 0.190 0.000 1.000 227 S CA 1.282 59.600 58.200 0.197 0.000 0.964 227 S CB -0.054 63.243 63.200 0.162 0.000 0.763 227 S HN 1.020 nan 8.310 nan 0.000 0.512 228 A N 0.226 123.195 122.820 0.249 0.000 2.387 228 A HA 0.653 4.973 4.320 -0.001 0.000 0.234 228 A C 1.556 179.309 177.584 0.282 0.000 1.253 228 A CA 0.259 52.446 52.037 0.251 0.000 0.894 228 A CB -0.674 18.566 19.000 0.400 0.000 0.963 228 A HN 1.423 nan 8.150 nan 0.000 0.508 229 G N -1.018 107.916 108.800 0.222 0.000 2.157 229 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.248 229 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.248 229 G C -0.025 174.974 174.900 0.165 0.000 0.979 229 G CA 0.349 45.557 45.100 0.181 0.000 0.650 229 G HN 0.447 nan 8.290 nan 0.000 0.529 230 L N 0.207 121.531 121.223 0.170 0.000 2.331 230 L HA 0.665 5.005 4.340 -0.001 0.000 0.275 230 L C 0.916 177.775 176.870 -0.018 0.000 1.022 230 L CA -1.170 53.709 54.840 0.064 0.000 0.812 230 L CB 1.866 43.945 42.059 0.032 0.000 1.257 230 L HN 0.190 nan 8.230 nan 0.000 0.435 231 L N 2.367 123.546 121.223 -0.073 0.000 2.453 231 L HA 0.170 4.510 4.340 -0.001 0.000 0.272 231 L C -0.254 176.469 176.870 -0.245 0.000 1.182 231 L CA 0.328 55.083 54.840 -0.142 0.000 0.858 231 L CB 0.522 42.517 42.059 -0.107 0.000 1.120 231 L HN 0.643 nan 8.230 nan 0.000 0.474 232 E N 3.151 123.083 120.200 -0.446 0.000 2.336 232 E HA 0.538 4.888 4.350 -0.001 0.000 0.267 232 E C -1.489 174.800 176.600 -0.519 0.000 0.906 232 E CA -0.934 55.160 56.400 -0.510 0.000 0.781 232 E CB 2.728 32.063 29.700 -0.608 0.000 1.261 232 E HN 0.356 nan 8.360 nan 0.000 0.436 233 V N 1.540 121.304 119.914 -0.249 0.000 2.443 233 V HA 0.686 4.806 4.120 -0.001 0.000 0.293 233 V C -0.615 175.492 176.094 0.021 0.000 1.021 233 V CA -0.425 61.820 62.300 -0.092 0.000 0.848 233 V CB 1.214 33.019 31.823 -0.031 0.000 0.998 233 V HN 0.772 nan 8.190 nan 0.000 0.424 234 A N 4.494 127.366 122.820 0.086 0.000 2.430 234 A HA 0.973 5.293 4.320 -0.001 0.000 0.300 234 A C -1.217 176.375 177.584 0.014 0.000 1.124 234 A CA -0.695 51.393 52.037 0.085 0.000 0.766 234 A CB 2.231 21.309 19.000 0.131 0.000 1.328 234 A HN 0.598 nan 8.150 nan 0.000 0.424 235 V N 2.164 122.072 119.914 -0.010 0.000 2.444 235 V HA 0.266 4.386 4.120 -0.001 0.000 0.294 235 V C 0.013 176.064 176.094 -0.072 0.000 1.022 235 V CA -1.020 61.262 62.300 -0.031 0.000 0.850 235 V CB 1.624 33.442 31.823 -0.008 0.000 0.992 235 V HN 0.907 nan 8.190 nan 0.000 0.426 236 N N 3.851 122.494 118.700 -0.095 0.000 2.359 236 N HA -0.027 4.712 4.740 -0.001 0.000 0.261 236 N C 0.665 176.126 175.510 -0.081 0.000 1.267 236 N CA 0.243 53.224 53.050 -0.114 0.000 0.864 236 N CB 0.059 38.494 38.487 -0.087 0.000 1.063 236 N HN 0.581 nan 8.380 nan 0.000 0.474 237 R N 0.648 121.089 120.500 -0.100 0.000 3.301 237 R HA -0.188 4.152 4.340 -0.001 0.000 0.249 237 R C 0.216 176.491 176.300 -0.042 0.000 0.964 237 R CA 1.112 57.167 56.100 -0.075 0.000 0.653 237 R CB -1.712 28.554 30.300 -0.056 0.000 1.043 237 R HN 0.821 nan 8.270 nan 0.000 0.454 238 G N -2.790 105.989 108.800 -0.035 0.000 2.600 238 G HA2 0.495 4.455 3.960 -0.001 0.000 0.293 238 G HA3 0.495 4.455 3.960 -0.001 0.000 0.293 238 G C -1.503 173.404 174.900 0.013 0.000 1.408 238 G CA -0.037 45.058 45.100 -0.009 0.000 0.782 238 G HN 0.135 nan 8.290 nan 0.000 0.482 239 S N -0.478 115.229 115.700 0.011 0.000 2.448 239 S HA 0.537 5.007 4.470 -0.001 0.000 0.320 239 S C 1.371 175.968 174.600 -0.005 0.000 1.071 239 S CA 0.487 58.695 58.200 0.013 0.000 1.113 239 S CB 0.844 64.035 63.200 -0.015 0.000 0.972 239 S HN 1.505 nan 8.310 nan 0.000 0.465 240 A N 5.581 128.416 122.820 0.026 0.000 1.940 240 A HA -0.124 4.195 4.320 -0.001 0.000 0.219 240 A C 2.141 179.723 177.584 -0.003 0.000 1.176 240 A CA 1.666 53.725 52.037 0.037 0.000 0.631 240 A CB -0.538 18.517 19.000 0.093 0.000 0.814 240 A HN 0.882 nan 8.150 nan 0.000 0.446 241 R N -0.159 120.282 120.500 -0.098 0.000 2.080 241 R HA -0.185 4.155 4.340 -0.001 0.000 0.236 241 R C 2.096 178.264 176.300 -0.219 0.000 1.137 241 R CA 1.994 57.880 56.100 -0.356 0.000 0.943 241 R CB -0.275 29.551 30.300 -0.789 0.000 0.846 241 R HN 0.727 nan 8.270 nan 0.000 0.431 242 E N -0.153 119.955 120.200 -0.153 0.000 2.008 242 E HA -0.132 4.217 4.350 -0.001 0.000 0.191 242 E C 2.076 178.640 176.600 -0.059 0.000 0.986 242 E CA 0.956 57.296 56.400 -0.100 0.000 0.807 242 E CB -0.248 29.408 29.700 -0.073 0.000 0.766 242 E HN 0.439 nan 8.360 nan 0.000 0.450 243 A N 1.384 124.180 122.820 -0.039 0.000 1.917 243 A HA -0.176 4.144 4.320 -0.001 0.000 0.219 243 A C 2.090 179.666 177.584 -0.015 0.000 1.182 243 A CA 1.407 53.432 52.037 -0.021 0.000 0.633 243 A CB -0.587 18.407 19.000 -0.011 0.000 0.819 243 A HN 0.168 nan 8.150 nan 0.000 0.448 244 L N -1.460 119.756 121.223 -0.011 0.000 2.640 244 L HA 0.268 4.607 4.340 -0.001 0.000 0.230 244 L C 1.425 178.294 176.870 -0.002 0.000 1.123 244 L CA 0.276 55.117 54.840 0.002 0.000 0.900 244 L CB -0.342 41.731 42.059 0.023 0.000 1.146 244 L HN 0.534 nan 8.230 nan 0.000 0.484 245 G N 1.761 110.545 108.800 -0.026 0.000 2.323 245 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.292 245 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.292 245 G C 0.190 175.086 174.900 -0.007 0.000 1.040 245 G CA 0.113 45.194 45.100 -0.032 0.000 0.942 245 G HN 0.271 nan 8.290 nan 0.000 0.506 246 L N -1.167 120.062 121.223 0.010 0.000 2.453 246 L HA 0.599 4.939 4.340 -0.001 0.000 0.261 246 L C 0.865 177.856 176.870 0.202 0.000 1.179 246 L CA -0.056 54.867 54.840 0.138 0.000 0.813 246 L CB 0.828 43.068 42.059 0.303 0.000 1.110 246 L HN 0.138 nan 8.230 nan 0.000 0.466 247 K N 0.751 121.333 120.400 0.304 0.000 2.532 247 K HA 0.356 4.676 4.320 -0.001 0.000 0.265 247 K C -1.268 175.464 176.600 0.220 0.000 0.948 247 K CA -1.021 55.444 56.287 0.298 0.000 0.842 247 K CB 2.267 34.839 32.500 0.120 0.000 1.392 247 K HN 0.387 nan 8.250 nan 0.000 0.436 248 E N 0.612 120.921 120.200 0.180 0.000 2.442 248 E HA 0.309 4.658 4.350 -0.001 0.000 0.262 248 E C 0.520 177.101 176.600 -0.032 0.000 1.004 248 E CA 1.355 57.734 56.400 -0.035 0.000 0.928 248 E CB 0.476 30.156 29.700 -0.033 0.000 0.937 248 E HN 0.768 nan 8.360 nan 0.000 0.446 252 V N 1.592 121.485 119.914 -0.036 0.000 2.531 252 V HA 0.697 4.817 4.120 -0.001 0.000 0.301 252 V C 0.053 176.135 176.094 -0.021 0.000 1.034 252 V CA -0.481 61.800 62.300 -0.032 0.000 0.865 252 V CB 2.172 33.962 31.823 -0.054 0.000 0.995 252 V HN 0.757 nan 8.190 nan 0.000 0.424 253 R N 4.650 125.147 120.500 -0.006 0.000 2.532 253 R HA 0.621 4.960 4.340 -0.001 0.000 0.297 253 R C -1.534 174.777 176.300 0.017 0.000 0.984 253 R CA -0.745 55.356 56.100 0.002 0.000 0.884 253 R CB 1.465 31.767 30.300 0.003 0.000 1.182 253 R HN 0.717 nan 8.270 nan 0.000 0.442 254 L N 6.120 127.353 121.223 0.017 0.000 2.361 254 L HA 0.231 4.571 4.340 -0.001 0.000 0.278 254 L C 0.188 177.085 176.870 0.045 0.000 1.113 254 L CA -0.218 54.642 54.840 0.032 0.000 0.849 254 L CB 0.643 42.714 42.059 0.019 0.000 1.155 254 L HN 0.534 nan 8.230 nan 0.000 0.452 255 L N 0.000 121.270 121.223 0.078 0.000 2.949 255 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 255 L CA 0.000 54.891 54.840 0.085 0.000 0.813 255 L CB 0.000 42.130 42.059 0.119 0.000 0.961 255 L HN 0.000 nan 8.230 nan 0.000 0.502