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 2fr6_1_B DATA FIRST_RESID 10 DATA SEQUENCE VEPEHVQRLL LSSREAKKSA YCPYSRFPVG AALLTGDGRI FSGCNIENAC DATA SEQUENCE YPLGVCAERT AIQKAISEGY KDFRAIAISS DLQEEFISPC GACRQVMREF DATA SEQUENCE GTDWAVYMTK PDGTFVVRTV QELLPASFGP EDLQK 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.177 176.094 0.139 0.000 1.182 10 V CA 0.000 62.396 62.300 0.159 0.000 1.235 10 V CB 0.000 31.921 31.823 0.164 0.000 1.184 11 E N 3.314 123.598 120.200 0.141 0.000 2.529 11 E HA 0.114 4.463 4.350 -0.000 0.000 0.259 11 E C -1.534 175.096 176.600 0.051 0.000 0.966 11 E CA -0.342 56.108 56.400 0.083 0.000 0.937 11 E CB 1.069 30.797 29.700 0.048 0.000 0.923 11 E HN 0.707 nan 8.360 nan 0.000 0.468 12 P HA -0.198 nan 4.420 nan 0.000 0.221 12 P C 0.932 178.219 177.300 -0.022 0.000 1.145 12 P CA 1.150 64.264 63.100 0.023 0.000 0.795 12 P CB 0.432 32.152 31.700 0.033 0.000 0.775 13 E N -0.309 119.846 120.200 -0.075 0.000 2.047 13 E HA -0.188 4.161 4.350 -0.000 0.000 0.191 13 E C 2.188 178.710 176.600 -0.130 0.000 0.987 13 E CA 1.258 57.574 56.400 -0.139 0.000 0.799 13 E CB -0.702 28.849 29.700 -0.247 0.000 0.752 13 E HN 0.278 nan 8.360 nan 0.000 0.449 14 H N -0.626 118.418 119.070 -0.043 0.000 2.395 14 H HA -0.010 4.546 4.556 -0.001 0.000 0.299 14 H C 2.195 177.449 175.328 -0.124 0.000 1.070 14 H CA 1.303 57.310 56.048 -0.068 0.000 1.356 14 H CB -0.305 29.429 29.762 -0.047 0.000 1.401 14 H HN 0.081 nan 8.280 nan 0.000 0.524 15 V N 1.494 121.395 119.914 -0.022 0.000 2.287 15 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 15 V C 2.523 178.493 176.094 -0.207 0.000 1.053 15 V CA 1.777 63.949 62.300 -0.212 0.000 1.027 15 V CB -0.325 31.399 31.823 -0.165 0.000 0.646 15 V HN 0.367 nan 8.190 nan 0.000 0.447 16 Q N -0.228 119.515 119.800 -0.095 0.000 2.046 16 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 16 Q C 2.340 178.299 176.000 -0.068 0.000 0.975 16 Q CA 1.630 57.394 55.803 -0.065 0.000 0.836 16 Q CB -0.558 28.164 28.738 -0.026 0.000 0.896 16 Q HN 0.578 nan 8.270 nan 0.000 0.428 17 R N 0.189 120.658 120.500 -0.051 0.000 2.091 17 R HA -0.139 4.201 4.340 -0.000 0.000 0.238 17 R C 2.265 178.525 176.300 -0.066 0.000 1.136 17 R CA 0.909 56.985 56.100 -0.039 0.000 0.959 17 R CB -0.237 30.063 30.300 0.001 0.000 0.856 17 R HN 0.158 nan 8.270 nan 0.000 0.437 18 L N 0.825 121.990 121.223 -0.097 0.000 2.056 18 L HA -0.119 4.220 4.340 -0.000 0.000 0.207 18 L C 1.990 178.771 176.870 -0.150 0.000 1.078 18 L CA 1.570 56.328 54.840 -0.137 0.000 0.749 18 L CB -0.322 41.615 42.059 -0.203 0.000 0.901 18 L HN 0.207 nan 8.230 nan 0.000 0.433 19 L N -1.472 119.640 121.223 -0.185 0.000 2.046 19 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 19 L C 2.475 179.303 176.870 -0.070 0.000 1.077 19 L CA 1.242 55.995 54.840 -0.144 0.000 0.747 19 L CB -0.600 41.374 42.059 -0.143 0.000 0.896 19 L HN 0.279 nan 8.230 nan 0.000 0.432 20 L N -1.107 120.082 121.223 -0.057 0.000 2.093 20 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 20 L C 2.853 179.698 176.870 -0.042 0.000 1.085 20 L CA 1.246 56.063 54.840 -0.037 0.000 0.755 20 L CB -0.481 41.558 42.059 -0.032 0.000 0.904 20 L HN 0.278 nan 8.230 nan 0.000 0.435 21 S N -0.874 114.793 115.700 -0.054 0.000 2.383 21 S HA -0.229 4.241 4.470 -0.000 0.000 0.229 21 S C 2.296 176.869 174.600 -0.045 0.000 1.030 21 S CA 1.838 60.005 58.200 -0.054 0.000 1.002 21 S CB -0.138 63.021 63.200 -0.069 0.000 0.829 21 S HN 0.413 nan 8.310 nan 0.000 0.467 22 S N 0.648 116.320 115.700 -0.047 0.000 2.368 22 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 22 S C 2.043 176.627 174.600 -0.026 0.000 1.030 22 S CA 1.189 59.370 58.200 -0.033 0.000 0.999 22 S CB -0.321 62.859 63.200 -0.033 0.000 0.844 22 S HN 0.639 nan 8.310 nan 0.000 0.459 23 R N 0.396 120.880 120.500 -0.026 0.000 2.075 23 R HA -0.027 4.313 4.340 -0.000 0.000 0.232 23 R C 2.440 178.723 176.300 -0.028 0.000 1.126 23 R CA 1.521 57.606 56.100 -0.024 0.000 0.963 23 R CB -0.372 29.918 30.300 -0.016 0.000 0.858 23 R HN 0.412 nan 8.270 nan 0.000 0.435 24 E N 1.246 121.429 120.200 -0.027 0.000 2.110 24 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 24 E C 1.796 178.382 176.600 -0.024 0.000 0.988 24 E CA 1.604 57.988 56.400 -0.026 0.000 0.804 24 E CB -0.165 29.518 29.700 -0.028 0.000 0.745 24 E HN 0.317 nan 8.360 nan 0.000 0.458 25 A N 0.919 123.725 122.820 -0.024 0.000 1.978 25 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 25 A C 2.160 179.733 177.584 -0.017 0.000 1.170 25 A CA 1.809 53.836 52.037 -0.017 0.000 0.636 25 A CB -0.646 18.346 19.000 -0.014 0.000 0.810 25 A HN 0.282 nan 8.150 nan 0.000 0.448 26 K N 0.057 120.441 120.400 -0.028 0.000 2.211 26 K HA -0.173 4.146 4.320 -0.000 0.000 0.204 26 K C 1.737 178.315 176.600 -0.037 0.000 1.047 26 K CA 1.588 57.850 56.287 -0.041 0.000 0.935 26 K CB -0.138 32.325 32.500 -0.061 0.000 0.728 26 K HN 0.517 nan 8.250 nan 0.000 0.452 27 K N -0.375 120.008 120.400 -0.028 0.000 2.211 27 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 27 K C 1.646 178.241 176.600 -0.009 0.000 1.050 27 K CA 1.318 57.592 56.287 -0.022 0.000 0.945 27 K CB 0.151 32.640 32.500 -0.019 0.000 0.732 27 K HN 0.016 nan 8.250 nan 0.000 0.451 28 S N 0.764 116.464 115.700 0.000 0.000 2.593 28 S HA 0.143 4.613 4.470 -0.000 0.000 0.217 28 S C 0.487 175.112 174.600 0.042 0.000 0.966 28 S CA -0.249 57.962 58.200 0.019 0.000 0.914 28 S CB 0.226 63.436 63.200 0.016 0.000 0.776 28 S HN 0.339 nan 8.310 nan 0.000 0.523 29 A N 1.767 124.602 122.820 0.025 0.000 2.584 29 A HA 0.096 4.416 4.320 -0.000 0.000 0.239 29 A C -0.329 177.303 177.584 0.080 0.000 1.043 29 A CA 0.453 52.513 52.037 0.038 0.000 0.756 29 A CB -0.406 18.586 19.000 -0.014 0.000 0.963 29 A HN 0.468 nan 8.150 nan 0.000 0.511 30 Y N 3.502 123.793 120.300 -0.015 0.000 2.717 30 Y HA 0.434 4.984 4.550 -0.000 0.000 0.329 30 Y C 0.226 176.115 175.900 -0.018 0.000 1.017 30 Y CA -1.275 56.813 58.100 -0.020 0.000 1.275 30 Y CB 0.870 39.330 38.460 -0.001 0.000 1.109 30 Y HN 0.864 nan 8.280 nan 0.000 0.511 31 C N 5.699 124.768 119.300 -0.385 0.000 3.471 31 C HA 0.390 4.850 4.460 -0.000 0.000 0.191 31 C C -1.773 172.972 174.990 -0.408 0.000 1.480 31 C CA -1.434 57.386 59.018 -0.329 0.000 1.281 31 C CB -0.080 27.592 27.740 -0.112 0.000 1.898 31 C HN 0.630 nan 8.230 nan 0.000 0.533 32 P HA -0.080 nan 4.420 nan 0.000 0.229 32 P C 0.806 177.748 177.300 -0.597 0.000 1.160 32 P CA 1.272 63.981 63.100 -0.652 0.000 0.777 32 P CB 0.096 31.299 31.700 -0.827 0.000 0.814 33 Y N 1.004 121.197 120.300 -0.179 0.000 2.262 33 Y HA -0.050 4.500 4.550 -0.001 0.000 0.295 33 Y C 2.976 178.816 175.900 -0.101 0.000 1.121 33 Y CA 1.425 59.459 58.100 -0.110 0.000 1.144 33 Y CB -0.703 37.647 38.460 -0.183 0.000 1.043 33 Y HN 0.041 nan 8.280 nan 0.000 0.528 34 S N -0.191 115.501 115.700 -0.014 0.000 2.486 34 S HA 0.047 4.517 4.470 -0.000 0.000 0.220 34 S C 0.901 175.531 174.600 0.049 0.000 1.011 34 S CA -0.114 58.090 58.200 0.007 0.000 0.921 34 S CB -0.144 63.056 63.200 -0.000 0.000 0.785 34 S HN 0.364 nan 8.310 nan 0.000 0.517 35 R N -0.227 120.272 120.500 -0.002 0.000 3.525 35 R HA -0.168 4.172 4.340 -0.000 0.000 0.276 35 R C -1.078 175.273 176.300 0.085 0.000 1.116 35 R CA 0.854 56.952 56.100 -0.003 0.000 0.745 35 R CB -2.548 27.750 30.300 -0.005 0.000 1.185 35 R HN 0.592 nan 8.270 nan 0.000 0.454 36 F N 2.160 122.070 119.950 -0.066 0.000 2.564 36 F HA 0.384 4.911 4.527 -0.000 0.000 0.368 36 F C -2.084 173.692 175.800 -0.040 0.000 1.127 36 F CA -2.501 55.472 58.000 -0.044 0.000 1.170 36 F CB 1.082 40.060 39.000 -0.037 0.000 1.397 36 F HN -0.155 nan 8.300 nan 0.000 0.493 37 P HA 0.252 nan 4.420 nan 0.000 0.276 37 P C -1.184 175.912 177.300 -0.339 0.000 1.230 37 P CA -0.025 62.931 63.100 -0.239 0.000 0.776 37 P CB 2.286 33.882 31.700 -0.173 0.000 0.888 38 V N 2.393 122.211 119.914 -0.161 0.000 2.760 38 V HA 0.733 4.852 4.120 -0.000 0.000 0.309 38 V C 0.514 176.580 176.094 -0.047 0.000 1.077 38 V CA -0.534 61.699 62.300 -0.112 0.000 0.910 38 V CB 2.217 34.036 31.823 -0.006 0.000 1.008 38 V HN 0.829 nan 8.190 nan 0.000 0.424 39 G N 1.853 110.630 108.800 -0.039 0.000 2.519 39 G HA2 0.905 4.865 3.960 -0.000 0.000 0.307 39 G HA3 0.905 4.865 3.960 -0.000 0.000 0.307 39 G C -1.039 173.859 174.900 -0.004 0.000 1.266 39 G CA -0.275 44.814 45.100 -0.019 0.000 0.970 39 G HN 1.238 nan 8.290 nan 0.000 0.481 40 A N -0.543 122.277 122.820 -0.000 0.000 2.572 40 A HA 0.976 5.296 4.320 -0.000 0.000 0.295 40 A C -0.669 176.913 177.584 -0.005 0.000 1.072 40 A CA -0.146 51.894 52.037 0.004 0.000 0.691 40 A CB 1.777 20.786 19.000 0.015 0.000 1.291 40 A HN 2.257 nan 8.150 nan 0.000 0.404 41 A N 0.738 123.552 122.820 -0.010 0.000 2.408 41 A HA 0.670 4.990 4.320 -0.000 0.000 0.295 41 A C -1.497 176.079 177.584 -0.013 0.000 1.040 41 A CA -0.373 51.650 52.037 -0.023 0.000 0.707 41 A CB 1.172 20.142 19.000 -0.049 0.000 1.235 41 A HN 1.879 nan 8.150 nan 0.000 0.418 42 L N 2.717 123.931 121.223 -0.014 0.000 2.307 42 L HA 0.804 5.143 4.340 -0.000 0.000 0.284 42 L C -1.110 175.750 176.870 -0.017 0.000 1.023 42 L CA -0.722 54.105 54.840 -0.021 0.000 0.810 42 L CB 1.497 43.462 42.059 -0.157 0.000 1.231 42 L HN 0.679 nan 8.230 nan 0.000 0.423 43 L N 4.976 126.203 121.223 0.007 0.000 2.282 43 L HA 0.646 4.986 4.340 -0.000 0.000 0.288 43 L C 0.214 177.103 176.870 0.032 0.000 1.033 43 L CA 0.163 54.983 54.840 -0.034 0.000 0.807 43 L CB 1.412 43.427 42.059 -0.073 0.000 1.209 43 L HN 0.887 nan 8.230 nan 0.000 0.423 44 T N 1.109 115.683 114.554 0.032 0.000 2.847 44 T HA 0.420 4.770 4.350 -0.000 0.000 0.279 44 T C 1.285 176.003 174.700 0.030 0.000 0.984 44 T CA -0.178 61.995 62.100 0.122 0.000 0.988 44 T CB 1.214 70.205 68.868 0.205 0.000 1.040 44 T HN 0.712 nan 8.240 nan 0.000 0.528 45 G N 0.773 109.593 108.800 0.033 0.000 2.475 45 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 45 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 45 G C 1.094 176.001 174.900 0.012 0.000 1.125 45 G CA 1.032 46.134 45.100 0.004 0.000 0.755 45 G HN 0.965 nan 8.290 nan 0.000 0.565 46 D N -0.708 119.721 120.400 0.049 0.000 2.328 46 D HA 0.230 4.869 4.640 -0.000 0.000 0.221 46 D C 1.611 177.917 176.300 0.010 0.000 1.072 46 D CA 0.739 54.770 54.000 0.052 0.000 0.850 46 D CB -0.312 40.552 40.800 0.107 0.000 0.922 46 D HN 0.513 nan 8.370 nan 0.000 0.516 47 G N 0.823 109.570 108.800 -0.089 0.000 2.194 47 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.236 47 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.236 47 G C 0.346 175.127 174.900 -0.199 0.000 0.987 47 G CA 0.025 44.986 45.100 -0.231 0.000 0.635 47 G HN 0.586 nan 8.290 nan 0.000 0.520 48 R N 0.347 120.754 120.500 -0.155 0.000 2.539 48 R HA 0.654 4.994 4.340 -0.000 0.000 0.275 48 R C -0.015 176.086 176.300 -0.330 0.000 1.077 48 R CA -0.277 55.654 56.100 -0.281 0.000 1.097 48 R CB 0.210 30.268 30.300 -0.403 0.000 1.018 48 R HN 0.263 nan 8.270 nan 0.000 0.483 49 I N 4.116 124.428 120.570 -0.429 0.000 2.474 49 I HA 0.316 4.486 4.170 -0.000 0.000 0.294 49 I C -0.987 174.808 176.117 -0.537 0.000 1.005 49 I CA -0.648 60.451 61.300 -0.336 0.000 1.113 49 I CB 1.515 39.386 38.000 -0.215 0.000 1.289 49 I HN 0.505 nan 8.210 nan 0.000 0.436 50 F N 3.790 123.635 119.950 -0.174 0.000 2.493 50 F HA 0.417 4.944 4.527 -0.001 0.000 0.329 50 F C 0.382 176.108 175.800 -0.123 0.000 1.126 50 F CA -0.480 57.425 58.000 -0.158 0.000 0.937 50 F CB 2.134 41.021 39.000 -0.188 0.000 1.146 50 F HN 0.404 nan 8.300 nan 0.000 0.442 51 S N 1.527 117.264 115.700 0.061 0.000 2.704 51 S HA 1.015 5.484 4.470 -0.000 0.000 0.305 51 S C -0.325 174.295 174.600 0.033 0.000 1.107 51 S CA -0.672 57.541 58.200 0.022 0.000 0.993 51 S CB 2.118 65.309 63.200 -0.014 0.000 1.110 51 S HN 0.969 nan 8.310 nan 0.000 0.534 52 G N -1.050 107.760 108.800 0.016 0.000 2.660 52 G HA2 0.620 4.580 3.960 -0.000 0.000 0.290 52 G HA3 0.620 4.580 3.960 -0.000 0.000 0.290 52 G C -0.870 174.040 174.900 0.016 0.000 1.432 52 G CA -0.267 44.845 45.100 0.019 0.000 0.807 52 G HN 1.680 nan 8.290 nan 0.000 0.485 53 C N -0.194 119.120 119.300 0.025 0.000 3.171 53 C HA 0.854 5.313 4.460 -0.000 0.000 0.308 53 C C -0.263 174.754 174.990 0.045 0.000 1.334 53 C CA -1.446 57.588 59.018 0.026 0.000 1.473 53 C CB 1.370 29.125 27.740 0.025 0.000 1.866 53 C HN 0.981 nan 8.230 nan 0.000 0.465 54 N N 0.635 119.364 118.700 0.048 0.000 2.525 54 N HA 0.500 5.239 4.740 -0.000 0.000 0.271 54 N C -1.036 174.535 175.510 0.101 0.000 1.194 54 N CA -0.274 52.817 53.050 0.070 0.000 0.964 54 N CB 0.579 39.109 38.487 0.072 0.000 1.126 54 N HN 0.862 nan 8.380 nan 0.000 0.452 55 I N 0.570 121.218 120.570 0.129 0.000 2.517 55 I HA 0.166 4.336 4.170 -0.000 0.000 0.280 55 I C 0.158 176.420 176.117 0.242 0.000 1.061 55 I CA -0.568 60.866 61.300 0.224 0.000 1.091 55 I CB 1.281 39.380 38.000 0.164 0.000 1.205 55 I HN 0.433 nan 8.210 nan 0.000 0.459 56 E N 4.671 125.039 120.200 0.280 0.000 2.385 56 E HA 0.360 4.710 4.350 -0.000 0.000 0.254 56 E C -0.435 176.402 176.600 0.395 0.000 1.228 56 E CA -0.720 55.822 56.400 0.237 0.000 0.956 56 E CB 1.122 30.922 29.700 0.166 0.000 1.116 56 E HN 0.427 nan 8.360 nan 0.000 0.507 57 N N -1.175 117.692 118.700 0.278 0.000 2.331 57 N HA 0.158 4.898 4.740 -0.000 0.000 0.280 57 N C -0.156 175.306 175.510 -0.081 0.000 1.155 57 N CA 0.047 53.240 53.050 0.240 0.000 0.822 57 N CB 1.858 40.431 38.487 0.143 0.000 1.619 57 N HN 0.446 nan 8.380 nan 0.000 0.476 58 A N 1.741 124.500 122.820 -0.101 0.000 1.958 58 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 58 A C 1.193 178.653 177.584 -0.205 0.000 1.178 58 A CA 1.221 53.032 52.037 -0.377 0.000 0.642 58 A CB -0.537 18.446 19.000 -0.029 0.000 0.816 58 A HN 0.607 nan 8.150 nan 0.000 0.453 59 C N -0.155 119.115 119.300 -0.049 0.000 2.200 59 C HA 0.547 5.006 4.460 -0.000 0.000 0.328 59 C C 1.436 176.493 174.990 0.112 0.000 1.148 59 C CA -0.996 58.017 59.018 -0.007 0.000 1.624 59 C CB -2.289 25.448 27.740 -0.005 0.000 2.167 59 C HN 0.637 nan 8.230 nan 0.000 0.484 60 Y N 3.568 123.782 120.300 -0.143 0.000 2.096 60 Y HA -0.241 4.309 4.550 -0.000 0.000 0.276 60 Y C -0.051 175.830 175.900 -0.030 0.000 1.209 60 Y CA 1.559 59.606 58.100 -0.088 0.000 1.137 60 Y CB -1.243 37.172 38.460 -0.075 0.000 0.956 60 Y HN 0.567 nan 8.280 nan 0.000 0.506 61 P HA -0.178 nan 4.420 nan 0.000 0.219 61 P C 0.977 178.316 177.300 0.065 0.000 1.146 61 P CA 1.391 64.540 63.100 0.082 0.000 0.808 61 P CB -0.115 31.617 31.700 0.053 0.000 0.779 62 L N -2.053 119.211 121.223 0.068 0.000 2.599 62 L HA 0.125 4.464 4.340 -0.000 0.000 0.230 62 L C 1.534 178.449 176.870 0.074 0.000 1.141 62 L CA -0.228 54.649 54.840 0.063 0.000 0.877 62 L CB -0.878 41.216 42.059 0.058 0.000 1.009 62 L HN -0.015 nan 8.230 nan 0.000 0.447 63 G N -0.622 108.224 108.800 0.075 0.000 2.616 63 G HA2 0.391 4.350 3.960 -0.000 0.000 0.268 63 G HA3 0.391 4.350 3.960 -0.000 0.000 0.268 63 G C -1.064 173.878 174.900 0.071 0.000 1.213 63 G CA -0.141 45.009 45.100 0.083 0.000 0.926 63 G HN -0.117 nan 8.290 nan 0.000 0.523 64 V N -1.300 118.660 119.914 0.077 0.000 3.049 64 V HA 0.505 4.625 4.120 -0.000 0.000 0.309 64 V C -0.311 175.823 176.094 0.067 0.000 1.148 64 V CA -0.900 61.440 62.300 0.066 0.000 0.990 64 V CB 1.614 33.475 31.823 0.063 0.000 1.039 64 V HN 0.985 nan 8.190 nan 0.000 0.430 65 C N 3.792 123.129 119.300 0.061 0.000 2.443 65 C HA 0.609 5.068 4.460 -0.000 0.000 0.369 65 C C 2.058 177.081 174.990 0.056 0.000 1.241 65 C CA 0.278 59.334 59.018 0.063 0.000 2.413 65 C CB 0.844 28.621 27.740 0.062 0.000 2.451 65 C HN 1.138 nan 8.230 nan 0.000 0.595 66 A N 1.353 124.206 122.820 0.054 0.000 1.883 66 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 66 A C 1.888 179.491 177.584 0.032 0.000 1.186 66 A CA 2.088 54.149 52.037 0.039 0.000 0.624 66 A CB -0.585 18.434 19.000 0.032 0.000 0.822 66 A HN 0.944 nan 8.150 nan 0.000 0.444 67 E N -0.220 120.002 120.200 0.037 0.000 2.049 67 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 67 E C 2.216 178.834 176.600 0.029 0.000 1.007 67 E CA 1.748 58.167 56.400 0.033 0.000 0.809 67 E CB -0.256 29.468 29.700 0.039 0.000 0.749 67 E HN 0.618 nan 8.360 nan 0.000 0.450 68 R N -0.116 120.410 120.500 0.044 0.000 2.115 68 R HA -0.012 4.328 4.340 -0.000 0.000 0.230 68 R C 2.301 178.614 176.300 0.023 0.000 1.111 68 R CA 1.462 57.591 56.100 0.048 0.000 0.976 68 R CB -0.323 30.016 30.300 0.066 0.000 0.870 68 R HN 0.145 nan 8.270 nan 0.000 0.445 69 T N 0.965 115.533 114.554 0.023 0.000 2.746 69 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 69 T C 1.968 176.663 174.700 -0.008 0.000 1.039 69 T CA 1.468 63.577 62.100 0.016 0.000 1.142 69 T CB -0.177 68.708 68.868 0.027 0.000 0.866 69 T HN 0.375 nan 8.240 nan 0.000 0.444 70 A N 1.088 123.901 122.820 -0.013 0.000 1.873 70 A HA 0.022 4.342 4.320 -0.000 0.000 0.215 70 A C 2.292 179.801 177.584 -0.125 0.000 1.186 70 A CA 1.126 53.143 52.037 -0.033 0.000 0.616 70 A CB -0.746 18.241 19.000 -0.022 0.000 0.823 70 A HN 0.503 nan 8.150 nan 0.000 0.442 71 I N -0.511 119.970 120.570 -0.147 0.000 2.226 71 I HA -0.319 3.851 4.170 -0.000 0.000 0.245 71 I C 2.806 178.802 176.117 -0.201 0.000 1.100 71 I CA 1.548 62.689 61.300 -0.265 0.000 1.374 71 I CB -0.448 37.473 38.000 -0.130 0.000 1.057 71 I HN 0.451 nan 8.210 nan 0.000 0.413 72 Q N 0.575 120.318 119.800 -0.096 0.000 2.084 72 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 72 Q C 2.233 178.158 176.000 -0.124 0.000 0.978 72 Q CA 1.586 57.348 55.803 -0.068 0.000 0.844 72 Q CB -0.182 28.548 28.738 -0.013 0.000 0.898 72 Q HN 0.393 nan 8.270 nan 0.000 0.426 73 K N 0.716 121.032 120.400 -0.139 0.000 2.009 73 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 73 K C 2.109 178.435 176.600 -0.457 0.000 1.049 73 K CA 1.380 57.561 56.287 -0.177 0.000 0.929 73 K CB -0.252 32.210 32.500 -0.063 0.000 0.714 73 K HN 0.175 nan 8.250 nan 0.000 0.440 74 A N 1.403 123.794 122.820 -0.714 0.000 1.892 74 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 74 A C 2.163 179.460 177.584 -0.479 0.000 1.188 74 A CA 1.945 53.283 52.037 -1.166 0.000 0.631 74 A CB -0.737 17.841 19.000 -0.702 0.000 0.822 74 A HN 0.423 nan 8.150 nan 0.000 0.447 75 I N 0.708 121.128 120.570 -0.250 0.000 2.286 75 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 75 I C 2.757 178.807 176.117 -0.111 0.000 1.115 75 I CA 1.558 62.768 61.300 -0.151 0.000 1.392 75 I CB -0.270 37.630 38.000 -0.166 0.000 1.065 75 I HN 0.522 nan 8.210 nan 0.000 0.418 76 S N 0.256 115.884 115.700 -0.120 0.000 2.474 76 S HA -0.105 4.364 4.470 -0.000 0.000 0.235 76 S C 1.451 176.026 174.600 -0.042 0.000 0.997 76 S CA 0.817 58.978 58.200 -0.066 0.000 0.949 76 S CB -0.244 62.923 63.200 -0.054 0.000 0.766 76 S HN 0.441 nan 8.310 nan 0.000 0.517 77 E N 0.720 120.887 120.200 -0.055 0.000 2.476 77 E HA 0.265 4.615 4.350 -0.000 0.000 0.196 77 E C 1.187 177.853 176.600 0.110 0.000 1.029 77 E CA 0.430 56.883 56.400 0.088 0.000 0.896 77 E CB 0.103 29.914 29.700 0.185 0.000 1.012 77 E HN 0.684 nan 8.360 nan 0.000 0.475 78 G N 1.289 110.078 108.800 -0.017 0.000 2.141 78 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 78 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 78 G C -0.398 174.327 174.900 -0.293 0.000 0.982 78 G CA -0.168 44.838 45.100 -0.157 0.000 0.662 78 G HN 0.207 nan 8.290 nan 0.000 0.527 79 Y N -0.063 120.151 120.300 -0.144 0.000 2.331 79 Y HA 0.623 5.173 4.550 -0.000 0.000 0.338 79 Y C 1.144 176.878 175.900 -0.277 0.000 0.976 79 Y CA -0.755 57.263 58.100 -0.138 0.000 1.137 79 Y CB 1.842 40.293 38.460 -0.015 0.000 1.172 79 Y HN 0.039 nan 8.280 nan 0.000 0.478 80 K N 0.900 121.079 120.400 -0.368 0.000 2.483 80 K HA 0.089 4.408 4.320 -0.000 0.000 0.206 80 K C -0.749 175.154 176.600 -1.163 0.000 1.086 80 K CA -0.071 55.724 56.287 -0.819 0.000 1.052 80 K CB 0.765 33.032 32.500 -0.389 0.000 0.904 80 K HN 0.460 nan 8.250 nan 0.000 0.557 81 D N 0.642 120.537 120.400 -0.840 0.000 2.454 81 D HA 0.181 4.821 4.640 -0.000 0.000 0.225 81 D C -1.111 174.856 176.300 -0.554 0.000 1.081 81 D CA -0.479 53.143 54.000 -0.630 0.000 0.864 81 D CB 0.314 40.953 40.800 -0.269 0.000 1.040 81 D HN -0.191 nan 8.370 nan 0.000 0.517 82 F N 2.094 121.764 119.950 -0.466 0.000 2.450 82 F HA 0.518 5.045 4.527 -0.000 0.000 0.332 82 F C 1.728 177.274 175.800 -0.423 0.000 1.093 82 F CA -1.035 56.612 58.000 -0.589 0.000 1.003 82 F CB 1.604 39.862 39.000 -1.237 0.000 1.151 82 F HN 0.240 nan 8.300 nan 0.000 0.474 83 R N 1.179 121.727 120.500 0.080 0.000 2.167 83 R HA 0.625 4.964 4.340 -0.000 0.000 0.201 83 R C -0.193 176.349 176.300 0.403 0.000 1.024 83 R CA 0.456 56.669 56.100 0.188 0.000 1.053 83 R CB 0.609 30.974 30.300 0.109 0.000 0.987 83 R HN 0.712 nan 8.270 nan 0.000 0.493 84 A N 0.670 123.757 122.820 0.444 0.000 2.597 84 A HA 0.559 4.879 4.320 -0.000 0.000 0.292 84 A C -1.820 176.021 177.584 0.428 0.000 1.057 84 A CA -0.620 51.727 52.037 0.518 0.000 0.674 84 A CB 1.324 20.557 19.000 0.388 0.000 1.278 84 A HN 0.138 nan 8.150 nan 0.000 0.416 85 I N 0.337 121.120 120.570 0.356 0.000 2.656 85 I HA 0.742 4.912 4.170 -0.000 0.000 0.292 85 I C -0.330 175.874 176.117 0.146 0.000 1.144 85 I CA -0.667 60.759 61.300 0.209 0.000 1.038 85 I CB 1.859 39.989 38.000 0.217 0.000 1.244 85 I HN 1.162 nan 8.210 nan 0.000 0.420 86 A N 7.960 130.814 122.820 0.057 0.000 2.350 86 A HA 0.855 5.175 4.320 -0.000 0.000 0.324 86 A C -1.067 176.536 177.584 0.032 0.000 1.118 86 A CA -0.576 51.484 52.037 0.037 0.000 0.783 86 A CB 1.070 20.012 19.000 -0.097 0.000 1.236 86 A HN 0.630 nan 8.150 nan 0.000 0.457 87 I N 1.021 121.625 120.570 0.056 0.000 2.569 87 I HA 0.527 4.697 4.170 -0.000 0.000 0.296 87 I C -0.167 175.984 176.117 0.057 0.000 1.028 87 I CA -0.363 60.968 61.300 0.051 0.000 1.082 87 I CB 2.378 40.417 38.000 0.064 0.000 1.264 87 I HN 0.514 nan 8.210 nan 0.000 0.429 88 S N 2.873 118.590 115.700 0.028 0.000 2.541 88 S HA 0.771 5.241 4.470 -0.000 0.000 0.280 88 S C -0.626 173.948 174.600 -0.043 0.000 1.112 88 S CA -0.713 57.494 58.200 0.012 0.000 0.925 88 S CB 2.128 65.326 63.200 -0.003 0.000 1.067 88 S HN 0.826 nan 8.310 nan 0.000 0.479 89 S N 0.619 116.276 115.700 -0.072 0.000 2.776 89 S HA 0.568 5.038 4.470 -0.000 0.000 0.292 89 S C -0.981 173.503 174.600 -0.195 0.000 1.187 89 S CA -0.694 57.372 58.200 -0.224 0.000 0.834 89 S CB 1.043 64.073 63.200 -0.283 0.000 1.199 89 S HN 0.395 nan 8.310 nan 0.000 0.514 90 D N 0.204 120.423 120.400 -0.302 0.000 2.339 90 D HA 0.195 4.834 4.640 -0.000 0.000 0.217 90 D C 0.245 176.500 176.300 -0.076 0.000 1.050 90 D CA 0.011 53.912 54.000 -0.165 0.000 0.856 90 D CB -0.158 40.540 40.800 -0.171 0.000 0.922 90 D HN 0.362 nan 8.370 nan 0.000 0.518 91 L N 2.230 123.432 121.223 -0.034 0.000 2.565 91 L HA -0.020 4.320 4.340 -0.000 0.000 0.275 91 L C 1.392 178.273 176.870 0.017 0.000 1.137 91 L CA 0.415 55.307 54.840 0.086 0.000 0.915 91 L CB 0.402 42.595 42.059 0.223 0.000 1.232 91 L HN -0.102 nan 8.230 nan 0.000 0.473 92 Q N 3.594 123.393 119.800 -0.001 0.000 2.096 92 Q HA -0.160 4.180 4.340 -0.000 0.000 0.197 92 Q C 1.264 177.219 176.000 -0.075 0.000 0.964 92 Q CA 1.701 57.481 55.803 -0.037 0.000 0.838 92 Q CB 0.028 28.749 28.738 -0.028 0.000 0.906 92 Q HN 0.910 nan 8.270 nan 0.000 0.444 93 E N 1.068 121.235 120.200 -0.055 0.000 2.409 93 E HA -0.076 4.274 4.350 -0.000 0.000 0.198 93 E C 0.256 176.778 176.600 -0.130 0.000 1.024 93 E CA 0.590 56.942 56.400 -0.080 0.000 0.861 93 E CB 0.226 29.902 29.700 -0.039 0.000 0.788 93 E HN 0.033 nan 8.360 nan 0.000 0.521 94 E N -0.198 119.921 120.200 -0.136 0.000 2.392 94 E HA 0.301 4.651 4.350 -0.000 0.000 0.279 94 E C -1.627 174.889 176.600 -0.140 0.000 0.964 94 E CA -0.791 55.509 56.400 -0.167 0.000 0.777 94 E CB 0.893 30.580 29.700 -0.021 0.000 1.249 94 E HN 0.053 nan 8.360 nan 0.000 0.449 95 F N 2.418 122.403 119.950 0.059 0.000 2.529 95 F HA 0.219 4.746 4.527 -0.000 0.000 0.365 95 F C 0.998 176.845 175.800 0.079 0.000 1.102 95 F CA -0.352 57.692 58.000 0.074 0.000 1.271 95 F CB 0.364 39.408 39.000 0.073 0.000 1.120 95 F HN 0.382 nan 8.300 nan 0.000 0.579 96 I N 3.717 124.445 120.570 0.264 0.000 2.416 96 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 96 I C 0.003 176.222 176.117 0.169 0.000 1.051 96 I CA 0.202 61.622 61.300 0.199 0.000 1.375 96 I CB 0.061 38.162 38.000 0.169 0.000 1.407 96 I HN 0.526 nan 8.210 nan 0.000 0.516 97 S N 8.134 123.915 115.700 0.134 0.000 2.532 97 S HA 0.741 5.211 4.470 -0.000 0.000 0.301 97 S C -2.695 171.944 174.600 0.065 0.000 1.083 97 S CA -1.386 56.865 58.200 0.085 0.000 1.025 97 S CB 1.387 64.628 63.200 0.068 0.000 1.056 97 S HN 0.583 nan 8.310 nan 0.000 0.494 98 P HA 0.217 nan 4.420 nan 0.000 0.271 98 P C 0.547 177.861 177.300 0.024 0.000 1.216 98 P CA -0.455 62.662 63.100 0.027 0.000 0.776 98 P CB 0.122 31.820 31.700 -0.004 0.000 0.881 99 C N 0.893 120.212 119.300 0.031 0.000 2.639 99 C HA 0.460 4.920 4.460 -0.000 0.000 0.360 99 C C 2.371 177.372 174.990 0.019 0.000 1.351 99 C CA 0.391 59.423 59.018 0.024 0.000 2.408 99 C CB -0.615 27.141 27.740 0.026 0.000 2.517 99 C HN 0.753 nan 8.230 nan 0.000 0.696 100 G N 0.653 109.463 108.800 0.016 0.000 2.442 100 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.219 100 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.219 100 G C 1.678 176.593 174.900 0.026 0.000 1.141 100 G CA 1.254 46.364 45.100 0.016 0.000 0.763 100 G HN 1.394 nan 8.290 nan 0.000 0.554 101 A N -0.038 122.800 122.820 0.030 0.000 1.902 101 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 101 A C 2.584 180.202 177.584 0.057 0.000 1.181 101 A CA 1.784 53.846 52.037 0.042 0.000 0.623 101 A CB -1.011 18.014 19.000 0.041 0.000 0.818 101 A HN 0.418 nan 8.150 nan 0.000 0.443 102 C N -0.908 118.422 119.300 0.051 0.000 2.440 102 C HA -0.056 4.404 4.460 -0.000 0.000 0.278 102 C C 2.861 177.885 174.990 0.056 0.000 1.295 102 C CA 0.984 60.038 59.018 0.060 0.000 1.738 102 C CB -1.321 26.446 27.740 0.045 0.000 1.987 102 C HN 0.592 nan 8.230 nan 0.000 0.492 103 R N 0.317 120.833 120.500 0.027 0.000 2.096 103 R HA -0.176 4.163 4.340 -0.000 0.000 0.235 103 R C 2.184 178.512 176.300 0.047 0.000 1.127 103 R CA 1.438 57.541 56.100 0.004 0.000 0.968 103 R CB -0.384 29.910 30.300 -0.010 0.000 0.861 103 R HN 0.470 nan 8.270 nan 0.000 0.440 104 Q N 0.683 120.524 119.800 0.068 0.000 2.172 104 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 104 Q C 1.897 177.973 176.000 0.127 0.000 0.964 104 Q CA 1.191 57.049 55.803 0.093 0.000 0.855 104 Q CB 0.134 28.924 28.738 0.086 0.000 0.918 104 Q HN 0.112 nan 8.270 nan 0.000 0.444 105 V N 0.072 120.079 119.914 0.156 0.000 2.453 105 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 105 V C 2.154 178.483 176.094 0.391 0.000 1.048 105 V CA 1.758 64.203 62.300 0.242 0.000 1.049 105 V CB -0.467 31.495 31.823 0.232 0.000 0.672 105 V HN 0.424 nan 8.190 nan 0.000 0.457 106 M N -0.668 119.140 119.600 0.347 0.000 2.086 106 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 106 M C 2.445 179.100 176.300 0.592 0.000 1.067 106 M CA 1.723 57.353 55.300 0.549 0.000 1.116 106 M CB -0.555 32.088 32.600 0.071 0.000 1.348 106 M HN 0.131 nan 8.290 nan 0.000 0.407 107 R N 0.736 121.403 120.500 0.279 0.000 2.120 107 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 107 R C 1.743 178.116 176.300 0.122 0.000 1.123 107 R CA 1.674 57.895 56.100 0.202 0.000 0.975 107 R CB -0.336 30.023 30.300 0.098 0.000 0.866 107 R HN 0.313 nan 8.270 nan 0.000 0.446 108 E N -0.158 120.048 120.200 0.009 0.000 2.219 108 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 108 E C 0.272 176.498 176.600 -0.623 0.000 0.998 108 E CA 1.332 57.508 56.400 -0.373 0.000 0.818 108 E CB -0.168 29.177 29.700 -0.592 0.000 0.741 108 E HN 0.371 nan 8.360 nan 0.000 0.477 109 F N -0.388 119.702 119.950 0.234 0.000 2.923 109 F HA 0.520 5.047 4.527 -0.001 0.000 0.314 109 F C 0.542 176.429 175.800 0.144 0.000 1.196 109 F CA 0.177 58.249 58.000 0.120 0.000 1.320 109 F CB 1.080 40.117 39.000 0.062 0.000 0.953 109 F HN 0.117 nan 8.300 nan 0.000 0.505 110 G N 0.321 109.306 108.800 0.308 0.000 2.484 110 G HA2 0.068 4.028 3.960 -0.000 0.000 0.685 110 G HA3 0.068 4.028 3.960 -0.000 0.000 0.685 110 G C 0.261 175.454 174.900 0.488 0.000 1.294 110 G CA -0.294 45.014 45.100 0.346 0.000 0.879 110 G HN 0.252 nan 8.290 nan 0.000 0.646 111 T N -2.906 111.834 114.554 0.310 0.000 2.959 111 T HA 0.256 4.606 4.350 -0.000 0.000 0.254 111 T C 1.156 175.956 174.700 0.167 0.000 1.003 111 T CA 1.333 63.543 62.100 0.184 0.000 0.950 111 T CB 0.589 69.512 68.868 0.091 0.000 1.090 111 T HN 0.442 nan 8.240 nan 0.000 0.503 112 D N 1.290 121.845 120.400 0.259 0.000 2.340 112 D HA 0.100 4.739 4.640 -0.000 0.000 0.220 112 D C 0.397 176.868 176.300 0.284 0.000 1.039 112 D CA -0.321 53.800 54.000 0.203 0.000 0.866 112 D CB 0.015 40.908 40.800 0.155 0.000 0.913 112 D HN 0.610 nan 8.370 nan 0.000 0.523 113 W N 0.460 121.805 121.300 0.076 0.000 2.298 113 W HA 0.724 5.384 4.660 0.000 0.000 0.358 113 W C -0.361 176.199 176.519 0.068 0.000 1.241 113 W CA -1.744 55.656 57.345 0.091 0.000 1.385 113 W CB -0.445 29.101 29.460 0.143 0.000 1.225 113 W HN -0.171 nan 8.180 nan 0.000 0.654 114 A N 1.255 124.231 122.820 0.260 0.000 2.310 114 A HA 0.619 4.938 4.320 -0.000 0.000 0.299 114 A C -1.013 176.562 177.584 -0.014 0.000 1.147 114 A CA -0.724 51.342 52.037 0.048 0.000 0.818 114 A CB 0.976 20.031 19.000 0.092 0.000 1.096 114 A HN 0.481 nan 8.150 nan 0.000 0.495 115 V N 2.899 122.707 119.914 -0.177 0.000 2.407 115 V HA 0.257 4.377 4.120 -0.000 0.000 0.291 115 V C -1.306 174.682 176.094 -0.176 0.000 1.018 115 V CA -0.260 61.958 62.300 -0.137 0.000 0.842 115 V CB 0.798 32.499 31.823 -0.203 0.000 0.996 115 V HN 0.776 nan 8.190 nan 0.000 0.426 116 Y N 5.008 125.246 120.300 -0.103 0.000 2.454 116 Y HA 0.531 5.080 4.550 -0.001 0.000 0.345 116 Y C 0.485 176.354 175.900 -0.052 0.000 0.970 116 Y CA -0.431 57.588 58.100 -0.135 0.000 1.204 116 Y CB 1.277 39.562 38.460 -0.292 0.000 1.122 116 Y HN 0.517 nan 8.280 nan 0.000 0.514 117 M N 4.481 124.132 119.600 0.084 0.000 2.069 117 M HA 0.276 4.755 4.480 -0.000 0.000 0.349 117 M C 0.074 176.546 176.300 0.287 0.000 1.194 117 M CA -0.405 54.978 55.300 0.139 0.000 1.081 117 M CB 0.773 33.417 32.600 0.074 0.000 1.500 117 M HN 0.640 nan 8.290 nan 0.000 0.438 118 T N 0.540 115.293 114.554 0.332 0.000 2.937 118 T HA 0.657 5.007 4.350 -0.000 0.000 0.283 118 T C -0.274 174.649 174.700 0.372 0.000 1.012 118 T CA -0.985 61.377 62.100 0.437 0.000 0.997 118 T CB 1.984 71.031 68.868 0.298 0.000 1.136 118 T HN 0.569 nan 8.240 nan 0.000 0.551 119 K N 0.565 121.139 120.400 0.290 0.000 2.340 119 K HA 0.430 4.750 4.320 -0.000 0.000 0.244 119 K C -2.117 174.528 176.600 0.076 0.000 0.973 119 K CA -2.499 53.841 56.287 0.089 0.000 0.828 119 K CB 1.964 34.424 32.500 -0.066 0.000 1.226 119 K HN 0.236 nan 8.250 nan 0.000 0.437 120 P HA -0.189 nan 4.420 nan 0.000 0.221 120 P C 0.205 177.521 177.300 0.026 0.000 1.145 120 P CA 1.278 64.387 63.100 0.015 0.000 0.795 120 P CB 0.120 31.813 31.700 -0.012 0.000 0.775 121 D N -2.166 118.251 120.400 0.028 0.000 2.349 121 D HA 0.072 4.711 4.640 -0.000 0.000 0.224 121 D C 1.475 177.813 176.300 0.064 0.000 1.029 121 D CA 0.685 54.704 54.000 0.031 0.000 0.879 121 D CB -0.765 40.042 40.800 0.011 0.000 0.906 121 D HN 0.222 nan 8.370 nan 0.000 0.528 122 G N -0.029 108.836 108.800 0.109 0.000 2.213 122 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 122 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 122 G C 0.554 175.598 174.900 0.239 0.000 0.992 122 G CA 0.308 45.507 45.100 0.164 0.000 0.632 122 G HN 0.753 nan 8.290 nan 0.000 0.511 123 T N -0.149 114.517 114.554 0.186 0.000 2.860 123 T HA 0.683 5.033 4.350 -0.000 0.000 0.299 123 T C -0.044 174.898 174.700 0.404 0.000 1.045 123 T CA 0.504 62.700 62.100 0.160 0.000 1.071 123 T CB 1.624 70.601 68.868 0.182 0.000 0.985 123 T HN 1.665 nan 8.240 nan 0.000 0.537 124 F N -1.665 118.444 119.950 0.264 0.000 2.773 124 F HA 0.764 5.291 4.527 -0.000 0.000 0.314 124 F C -1.925 173.680 175.800 -0.325 0.000 1.160 124 F CA -1.692 56.353 58.000 0.075 0.000 0.920 124 F CB 0.789 39.881 39.000 0.154 0.000 1.323 124 F HN 0.541 nan 8.300 nan 0.000 0.457 125 V N 1.802 121.592 119.914 -0.208 0.000 2.789 125 V HA 0.761 4.881 4.120 -0.000 0.000 0.311 125 V C -1.065 174.951 176.094 -0.130 0.000 1.073 125 V CA -0.812 61.293 62.300 -0.324 0.000 0.921 125 V CB 2.221 33.619 31.823 -0.708 0.000 1.009 125 V HN 0.810 nan 8.190 nan 0.000 0.426 126 V N 5.387 125.203 119.914 -0.163 0.000 2.628 126 V HA 0.712 4.831 4.120 -0.000 0.000 0.306 126 V C -0.247 175.707 176.094 -0.233 0.000 1.045 126 V CA -0.763 61.340 62.300 -0.327 0.000 0.905 126 V CB 2.013 33.517 31.823 -0.532 0.000 0.997 126 V HN 0.868 nan 8.190 nan 0.000 0.436 127 R N 1.074 121.436 120.500 -0.229 0.000 2.668 127 R HA 0.565 4.905 4.340 -0.000 0.000 0.272 127 R C -0.505 175.695 176.300 -0.166 0.000 1.019 127 R CA -0.703 55.301 56.100 -0.159 0.000 0.894 127 R CB 2.471 32.695 30.300 -0.126 0.000 1.228 127 R HN 0.885 nan 8.270 nan 0.000 0.460 128 T N -1.847 112.632 114.554 -0.125 0.000 2.828 128 T HA 0.114 4.464 4.350 -0.000 0.000 0.290 128 T C 1.474 176.070 174.700 -0.173 0.000 1.019 128 T CA -0.789 61.234 62.100 -0.128 0.000 1.031 128 T CB 0.950 69.783 68.868 -0.058 0.000 1.001 128 T HN 0.208 nan 8.240 nan 0.000 0.531 129 V N 1.289 121.050 119.914 -0.256 0.000 2.407 129 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 129 V C 3.003 179.025 176.094 -0.119 0.000 1.055 129 V CA 2.205 64.342 62.300 -0.271 0.000 1.049 129 V CB -1.116 30.467 31.823 -0.400 0.000 0.662 129 V HN 0.962 nan 8.190 nan 0.000 0.455 130 Q N 0.770 120.529 119.800 -0.067 0.000 2.061 130 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 130 Q C 2.056 178.037 176.000 -0.032 0.000 0.984 130 Q CA 2.183 57.970 55.803 -0.026 0.000 0.846 130 Q CB -0.348 28.388 28.738 -0.003 0.000 0.902 130 Q HN 0.722 nan 8.270 nan 0.000 0.421 131 E N -0.593 119.580 120.200 -0.046 0.000 2.204 131 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 131 E C 1.692 178.265 176.600 -0.046 0.000 0.989 131 E CA 0.857 57.232 56.400 -0.042 0.000 0.824 131 E CB -0.003 29.667 29.700 -0.050 0.000 0.756 131 E HN 0.376 nan 8.360 nan 0.000 0.477 132 L N 0.092 121.277 121.223 -0.063 0.000 2.509 132 L HA 0.075 4.415 4.340 -0.000 0.000 0.222 132 L C 0.556 177.404 176.870 -0.036 0.000 1.123 132 L CA 0.073 54.879 54.840 -0.057 0.000 0.856 132 L CB 0.508 42.516 42.059 -0.085 0.000 0.985 132 L HN 0.072 nan 8.230 nan 0.000 0.456 133 L N 0.497 121.703 121.223 -0.029 0.000 2.475 133 L HA 0.450 4.790 4.340 -0.000 0.000 0.253 133 L C -2.593 174.279 176.870 0.004 0.000 1.483 133 L CA -1.432 53.404 54.840 -0.006 0.000 0.869 133 L CB 0.727 42.786 42.059 0.000 0.000 1.086 133 L HN -0.223 nan 8.230 nan 0.000 0.514 134 P HA 0.251 nan 4.420 nan 0.000 0.269 134 P C 0.109 177.420 177.300 0.018 0.000 1.215 134 P CA 0.290 63.394 63.100 0.007 0.000 0.780 134 P CB 0.706 32.408 31.700 0.003 0.000 0.898 135 A N 0.979 123.810 122.820 0.018 0.000 2.511 135 A HA -0.122 4.198 4.320 -0.000 0.000 0.297 135 A C 0.680 178.291 177.584 0.045 0.000 1.476 135 A CA 0.864 52.917 52.037 0.027 0.000 0.757 135 A CB -2.456 16.559 19.000 0.026 0.000 1.072 135 A HN 0.590 nan 8.150 nan 0.000 0.413 136 S N -0.535 115.192 115.700 0.044 0.000 2.601 136 S HA 0.683 5.152 4.470 -0.000 0.000 0.271 136 S C -0.068 174.593 174.600 0.101 0.000 1.305 136 S CA -0.344 57.901 58.200 0.075 0.000 1.022 136 S CB 1.191 64.425 63.200 0.057 0.000 0.940 136 S HN 1.347 nan 8.310 nan 0.000 0.525 137 F N 1.499 121.448 119.950 -0.002 0.000 2.375 137 F HA 0.675 5.202 4.527 -0.000 0.000 0.333 137 F C 0.604 176.399 175.800 -0.009 0.000 1.104 137 F CA 0.714 58.712 58.000 -0.005 0.000 1.149 137 F CB 0.675 39.673 39.000 -0.004 0.000 1.190 137 F HN 1.001 nan 8.300 nan 0.000 0.533 138 G N 4.328 112.749 108.800 -0.631 0.000 2.634 138 G HA2 0.311 4.270 3.960 -0.000 0.000 0.309 138 G HA3 0.311 4.270 3.960 -0.000 0.000 0.309 138 G C -2.673 171.938 174.900 -0.482 0.000 1.299 138 G CA -0.807 44.070 45.100 -0.371 0.000 0.798 138 G HN 0.307 nan 8.290 nan 0.000 0.490 139 P HA -0.054 nan 4.420 nan 0.000 0.216 139 P C 1.470 178.639 177.300 -0.219 0.000 1.153 139 P CA 1.491 64.463 63.100 -0.213 0.000 0.858 139 P CB 0.213 31.818 31.700 -0.158 0.000 0.789 140 E N -0.488 119.586 120.200 -0.210 0.000 2.171 140 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 140 E C 1.599 178.083 176.600 -0.194 0.000 0.997 140 E CA 1.012 57.312 56.400 -0.167 0.000 0.810 140 E CB -0.553 29.065 29.700 -0.135 0.000 0.738 140 E HN 0.412 nan 8.360 nan 0.000 0.467 141 D N 0.290 120.489 120.400 -0.335 0.000 2.221 141 D HA -0.130 4.509 4.640 -0.000 0.000 0.204 141 D C 1.405 177.610 176.300 -0.159 0.000 0.982 141 D CA 0.881 54.691 54.000 -0.316 0.000 0.857 141 D CB 0.166 40.525 40.800 -0.736 0.000 0.934 141 D HN 0.243 nan 8.370 nan 0.000 0.475 142 L N 0.469 121.601 121.223 -0.152 0.000 2.818 142 L HA 0.182 4.522 4.340 -0.000 0.000 0.243 142 L C 0.898 177.739 176.870 -0.047 0.000 1.185 142 L CA -0.131 54.675 54.840 -0.056 0.000 0.988 142 L CB 0.314 42.358 42.059 -0.025 0.000 1.292 142 L HN -0.172 nan 8.230 nan 0.000 0.519 143 Q N 0.443 120.205 119.800 -0.062 0.000 2.171 143 Q HA 0.449 4.789 4.340 -0.000 0.000 0.217 143 Q C -0.362 175.619 176.000 -0.032 0.000 0.995 143 Q CA -0.624 55.151 55.803 -0.046 0.000 0.979 143 Q CB 1.370 30.075 28.738 -0.055 0.000 1.152 143 Q HN 0.019 nan 8.270 nan 0.000 0.525 144 K N 0.000 120.385 120.400 -0.025 0.000 2.780 144 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 144 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 144 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543