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 1igf_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGD LVKPGGSLKL ScAASGFTFS RCAMSWVRQT PEKRLEWVAG DATA SEQUENCE ISGGSYTFYP DTVKGRFIIS RNNARNTLSL QLRSEDTAIY YcTRYSSDPF DATA SEQUENCE DYWGQGTTLT VSSAKTTPPS VYPLAPGSAA XXQTNSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVPSSXPRP DATA SEQUENCE XSETVTXcNV AHPASSTKVD KKIXXVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.527 176.600 -0.122 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 V N 3.407 123.136 119.914 -0.308 0.000 2.493 2 V HA 0.068 4.187 4.120 -0.001 0.000 0.292 2 V C 0.502 176.450 176.094 -0.243 0.000 1.016 2 V CA 0.596 62.614 62.300 -0.470 0.000 1.097 2 V CB 0.546 31.706 31.823 -1.105 0.000 0.947 2 V HN 0.570 nan 8.190 nan 0.000 0.479 3 Q N 4.678 124.396 119.800 -0.136 0.000 2.347 3 Q HA 0.686 5.025 4.340 -0.001 0.000 0.271 3 Q C -1.552 174.415 176.000 -0.055 0.000 1.064 3 Q CA -0.721 55.044 55.803 -0.063 0.000 0.800 3 Q CB 2.578 31.300 28.738 -0.027 0.000 1.304 3 Q HN 0.649 nan 8.270 nan 0.000 0.438 4 L N 2.532 123.733 121.223 -0.037 0.000 2.528 4 L HA 0.568 4.907 4.340 -0.001 0.000 0.267 4 L C -1.133 175.730 176.870 -0.012 0.000 0.961 4 L CA -0.724 54.092 54.840 -0.041 0.000 0.866 4 L CB 2.245 44.267 42.059 -0.060 0.000 1.248 4 L HN 0.274 nan 8.230 nan 0.000 0.404 5 V N 2.181 122.086 119.914 -0.015 0.000 2.577 5 V HA 0.450 4.570 4.120 -0.001 0.000 0.303 5 V C -0.538 175.571 176.094 0.025 0.000 1.042 5 V CA -0.659 61.649 62.300 0.012 0.000 0.872 5 V CB 2.269 34.097 31.823 0.008 0.000 0.998 5 V HN 0.645 nan 8.190 nan 0.000 0.423 6 E N 2.089 122.323 120.200 0.057 0.000 2.227 6 E HA 0.859 5.208 4.350 -0.001 0.000 0.268 6 E C -0.620 176.038 176.600 0.096 0.000 0.990 6 E CA -0.444 56.024 56.400 0.114 0.000 0.856 6 E CB 1.835 31.647 29.700 0.186 0.000 1.159 6 E HN 0.782 nan 8.360 nan 0.000 0.401 7 S N -0.673 115.093 115.700 0.109 0.000 2.570 7 S HA 0.689 5.158 4.470 -0.001 0.000 0.270 7 S C 0.446 175.063 174.600 0.028 0.000 1.149 7 S CA -0.661 57.570 58.200 0.053 0.000 0.837 7 S CB 1.636 64.859 63.200 0.039 0.000 1.124 7 S HN 0.944 nan 8.310 nan 0.000 0.465 8 G N 0.053 108.849 108.800 -0.007 0.000 2.176 8 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.232 8 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.232 8 G C 0.522 175.380 174.900 -0.071 0.000 0.986 8 G CA -0.086 44.990 45.100 -0.040 0.000 0.643 8 G HN 1.461 nan 8.290 nan 0.000 0.522 9 G N -0.454 108.311 108.800 -0.059 0.000 2.484 9 G HA2 0.463 4.422 3.960 -0.001 0.000 0.235 9 G HA3 0.463 4.422 3.960 -0.001 0.000 0.235 9 G C -0.245 174.622 174.900 -0.055 0.000 1.282 9 G CA 1.110 46.167 45.100 -0.072 0.000 0.857 9 G HN 0.456 nan 8.290 nan 0.000 0.571 10 D N -0.393 119.976 120.400 -0.051 0.000 2.865 10 D HA 0.222 4.861 4.640 -0.001 0.000 0.343 10 D C -1.388 174.909 176.300 -0.005 0.000 1.372 10 D CA -0.646 53.336 54.000 -0.031 0.000 0.862 10 D CB 1.429 42.208 40.800 -0.034 0.000 1.425 10 D HN 0.327 nan 8.370 nan 0.000 0.501 11 L N 1.477 122.715 121.223 0.024 0.000 2.275 11 L HA 0.597 4.937 4.340 -0.001 0.000 0.288 11 L C -1.208 175.698 176.870 0.060 0.000 1.046 11 L CA -0.200 54.687 54.840 0.077 0.000 0.805 11 L CB 1.038 43.183 42.059 0.143 0.000 1.193 11 L HN 0.168 nan 8.230 nan 0.000 0.426 12 V N 4.793 124.745 119.914 0.063 0.000 2.656 12 V HA 0.512 4.631 4.120 -0.001 0.000 0.307 12 V C -0.206 175.919 176.094 0.052 0.000 1.051 12 V CA -1.102 61.220 62.300 0.037 0.000 0.893 12 V CB 1.757 33.581 31.823 0.003 0.000 0.999 12 V HN 0.594 nan 8.190 nan 0.000 0.426 13 K N 4.707 125.128 120.400 0.036 0.000 2.270 13 K HA 0.304 4.623 4.320 -0.001 0.000 0.276 13 K C -2.440 174.175 176.600 0.026 0.000 1.023 13 K CA -1.916 54.388 56.287 0.029 0.000 0.955 13 K CB 0.934 33.444 32.500 0.016 0.000 0.975 13 K HN 0.396 nan 8.250 nan 0.000 0.471 14 P HA 0.033 nan 4.420 nan 0.000 0.268 14 P C 0.405 177.717 177.300 0.021 0.000 1.282 14 P CA 0.399 63.517 63.100 0.029 0.000 0.880 14 P CB 0.232 31.949 31.700 0.029 0.000 0.971 15 G N 2.307 111.120 108.800 0.022 0.000 2.977 15 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.211 15 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.211 15 G C 0.482 175.390 174.900 0.012 0.000 0.994 15 G CA -0.051 45.058 45.100 0.016 0.000 0.795 15 G HN 0.751 nan 8.290 nan 0.000 0.518 16 G N 0.225 109.030 108.800 0.009 0.000 2.529 16 G HA2 0.497 4.456 3.960 -0.001 0.000 0.277 16 G HA3 0.497 4.456 3.960 -0.001 0.000 0.277 16 G C -0.026 174.868 174.900 -0.009 0.000 1.383 16 G CA 0.856 45.955 45.100 -0.002 0.000 1.050 16 G HN 1.057 nan 8.290 nan 0.000 0.526 17 S N -1.146 114.537 115.700 -0.027 0.000 2.547 17 S HA 0.666 5.135 4.470 -0.001 0.000 0.281 17 S C -0.941 173.610 174.600 -0.080 0.000 1.118 17 S CA -0.476 57.695 58.200 -0.048 0.000 0.947 17 S CB 1.758 64.938 63.200 -0.033 0.000 1.053 17 S HN 0.541 nan 8.310 nan 0.000 0.482 18 L N 2.000 123.142 121.223 -0.135 0.000 2.506 18 L HA 0.581 4.920 4.340 -0.001 0.000 0.257 18 L C -1.454 175.283 176.870 -0.223 0.000 0.964 18 L CA -0.513 54.228 54.840 -0.164 0.000 0.836 18 L CB 2.251 44.196 42.059 -0.191 0.000 1.384 18 L HN 0.621 nan 8.230 nan 0.000 0.410 19 K N 3.806 124.095 120.400 -0.185 0.000 2.413 19 K HA 0.479 4.798 4.320 -0.001 0.000 0.257 19 K C -1.827 174.658 176.600 -0.193 0.000 0.946 19 K CA -0.704 55.462 56.287 -0.202 0.000 0.823 19 K CB 1.600 34.032 32.500 -0.113 0.000 1.109 19 K HN 0.335 nan 8.250 nan 0.000 0.427 20 L N 3.513 124.558 121.223 -0.297 0.000 2.264 20 L HA 0.316 4.655 4.340 -0.001 0.000 0.289 20 L C -0.066 176.813 176.870 0.015 0.000 1.044 20 L CA 0.100 54.808 54.840 -0.220 0.000 0.807 20 L CB 1.282 43.041 42.059 -0.500 0.000 1.192 20 L HN 0.709 nan 8.230 nan 0.000 0.425 21 S N 1.403 117.194 115.700 0.152 0.000 2.722 21 S HA 0.738 5.207 4.470 -0.001 0.000 0.292 21 S C -0.404 174.396 174.600 0.334 0.000 1.135 21 S CA -0.861 57.494 58.200 0.259 0.000 1.003 21 S CB 2.004 65.284 63.200 0.134 0.000 1.067 21 S HN 0.728 nan 8.310 nan 0.000 0.546 22 c N 1.023 119.761 118.600 0.230 0.000 2.727 22 c HA 0.768 5.337 4.570 -0.001 0.000 0.369 22 c C -0.314 173.781 174.090 0.007 0.000 1.067 22 c CA -0.340 56.024 56.329 0.059 0.000 1.273 22 c CB -0.405 41.973 42.510 -0.220 0.000 1.778 22 c HN 1.152 nan 8.230 nan 0.000 0.467 23 A N 4.631 127.439 122.820 -0.021 0.000 2.260 23 A HA 0.843 5.162 4.320 -0.001 0.000 0.308 23 A C 0.320 177.835 177.584 -0.115 0.000 1.254 23 A CA 0.293 52.285 52.037 -0.074 0.000 0.874 23 A CB 0.677 19.649 19.000 -0.047 0.000 1.153 23 A HN 2.042 nan 8.150 nan 0.000 0.527 24 A N 2.305 124.981 122.820 -0.241 0.000 2.306 24 A HA 0.914 5.233 4.320 -0.001 0.000 0.330 24 A C 0.293 177.794 177.584 -0.138 0.000 1.146 24 A CA 0.191 52.131 52.037 -0.162 0.000 0.827 24 A CB 0.753 19.560 19.000 -0.320 0.000 1.178 24 A HN 2.360 nan 8.150 nan 0.000 0.490 25 S N -0.798 114.944 115.700 0.070 0.000 2.627 25 S HA 0.596 5.065 4.470 -0.001 0.000 0.268 25 S C 0.341 175.039 174.600 0.164 0.000 1.130 25 S CA 0.279 58.496 58.200 0.028 0.000 0.819 25 S CB 0.582 63.766 63.200 -0.027 0.000 1.100 25 S HN 2.682 nan 8.310 nan 0.000 0.465 26 G N 0.211 109.067 108.800 0.093 0.000 2.179 26 G HA2 -0.059 3.900 3.960 -0.001 0.000 0.260 26 G HA3 -0.059 3.900 3.960 -0.001 0.000 0.260 26 G C -0.155 174.857 174.900 0.187 0.000 0.977 26 G CA 1.033 46.188 45.100 0.092 0.000 0.641 26 G HN 2.030 nan 8.290 nan 0.000 0.533 27 F N -1.130 118.770 119.950 -0.085 0.000 2.869 27 F HA 0.823 5.349 4.527 -0.002 0.000 0.325 27 F C -0.110 175.686 175.800 -0.007 0.000 1.184 27 F CA -1.449 56.518 58.000 -0.055 0.000 0.951 27 F CB 0.494 39.450 39.000 -0.074 0.000 1.421 27 F HN 0.387 nan 8.300 nan 0.000 0.501 28 T N 0.075 114.467 114.554 -0.269 0.000 2.744 28 T HA 0.307 4.656 4.350 -0.001 0.000 0.291 28 T C 0.345 174.787 174.700 -0.429 0.000 0.957 28 T CA -0.279 61.646 62.100 -0.293 0.000 1.002 28 T CB 0.807 69.624 68.868 -0.085 0.000 0.919 28 T HN 0.552 nan 8.240 nan 0.000 0.468 29 F N 3.522 123.099 119.950 -0.621 0.000 2.084 29 F HA 0.006 4.532 4.527 -0.002 0.000 0.296 29 F C 1.871 177.550 175.800 -0.201 0.000 1.111 29 F CA 0.824 58.501 58.000 -0.538 0.000 1.224 29 F CB -0.782 38.002 39.000 -0.360 0.000 0.991 29 F HN 0.621 nan 8.300 nan 0.000 0.471 30 S N 1.473 117.102 115.700 -0.119 0.000 4.175 30 S HA 0.312 4.782 4.470 -0.001 0.000 0.193 30 S C 0.753 175.306 174.600 -0.077 0.000 1.373 30 S CA -0.310 57.798 58.200 -0.153 0.000 0.908 30 S CB -0.105 63.032 63.200 -0.105 0.000 1.547 30 S HN 0.441 nan 8.310 nan 0.000 0.440 31 R N -1.077 119.396 120.500 -0.045 0.000 1.905 31 R HA 0.078 4.417 4.340 -0.001 0.000 0.071 31 R C -0.907 175.425 176.300 0.053 0.000 0.819 31 R CA -0.064 56.039 56.100 0.006 0.000 2.878 31 R CB -0.121 30.197 30.300 0.029 0.000 1.157 31 R HN 0.516 nan 8.270 nan 0.000 0.526 32 C N 2.471 121.832 119.300 0.103 0.000 2.322 32 C HA 0.787 5.247 4.460 -0.001 0.000 0.324 32 C C 0.791 175.859 174.990 0.129 0.000 1.284 32 C CA -0.646 58.490 59.018 0.196 0.000 1.606 32 C CB 1.106 29.119 27.740 0.455 0.000 2.251 32 C HN 0.470 nan 8.230 nan 0.000 0.502 33 A N 5.290 128.172 122.820 0.105 0.000 2.332 33 A HA 0.814 5.133 4.320 -0.001 0.000 0.258 33 A C -0.107 177.636 177.584 0.265 0.000 1.087 33 A CA 0.001 52.082 52.037 0.074 0.000 0.802 33 A CB 0.322 19.263 19.000 -0.098 0.000 1.042 33 A HN 0.805 nan 8.150 nan 0.000 0.489 34 M N 0.185 119.952 119.600 0.278 0.000 2.796 34 M HA 0.667 5.146 4.480 -0.001 0.000 0.303 34 M C -0.007 176.547 176.300 0.424 0.000 1.240 34 M CA -0.496 54.993 55.300 0.316 0.000 0.831 34 M CB 1.451 34.170 32.600 0.198 0.000 1.750 34 M HN 0.801 nan 8.290 nan 0.000 0.484 35 S N -0.922 114.896 115.700 0.197 0.000 2.579 35 S HA 0.751 5.220 4.470 -0.001 0.000 0.272 35 S C -2.482 172.097 174.600 -0.035 0.000 1.141 35 S CA -0.546 57.801 58.200 0.244 0.000 0.843 35 S CB 1.178 64.511 63.200 0.221 0.000 1.122 35 S HN 0.553 nan 8.310 nan 0.000 0.468 36 W N 1.810 123.107 121.300 -0.005 0.000 2.666 36 W HA 0.761 5.421 4.660 -0.001 0.000 0.334 36 W C -0.899 175.556 176.519 -0.107 0.000 1.051 36 W CA -0.355 56.976 57.345 -0.023 0.000 1.224 36 W CB 2.031 31.527 29.460 0.061 0.000 1.405 36 W HN 0.531 nan 8.180 nan 0.000 0.513 37 V N 2.910 122.933 119.914 0.181 0.000 3.087 37 V HA 0.560 4.680 4.120 -0.001 0.000 0.306 37 V C -0.473 175.713 176.094 0.153 0.000 1.187 37 V CA -1.460 60.879 62.300 0.066 0.000 0.999 37 V CB 2.322 34.017 31.823 -0.212 0.000 1.049 37 V HN 0.496 nan 8.190 nan 0.000 0.431 38 R N 1.611 122.148 120.500 0.061 0.000 2.778 38 R HA 0.696 5.035 4.340 -0.001 0.000 0.277 38 R C -1.125 175.209 176.300 0.056 0.000 0.977 38 R CA -0.823 55.201 56.100 -0.128 0.000 0.950 38 R CB 2.476 32.606 30.300 -0.284 0.000 1.165 38 R HN 0.739 nan 8.270 nan 0.000 0.474 39 Q N 1.548 121.354 119.800 0.010 0.000 2.320 39 Q HA 0.193 4.533 4.340 -0.001 0.000 0.268 39 Q C -0.659 175.339 176.000 -0.002 0.000 1.023 39 Q CA -0.466 55.385 55.803 0.080 0.000 0.744 39 Q CB 1.615 30.469 28.738 0.194 0.000 1.246 39 Q HN 0.762 nan 8.270 nan 0.000 0.462 40 T N 0.599 115.161 114.554 0.014 0.000 2.726 40 T HA 0.278 4.628 4.350 -0.001 0.000 0.294 40 T C -1.435 173.284 174.700 0.032 0.000 1.013 40 T CA -1.027 61.084 62.100 0.017 0.000 0.996 40 T CB 0.341 69.229 68.868 0.034 0.000 1.016 40 T HN 0.460 nan 8.240 nan 0.000 0.529 41 P HA -0.098 nan 4.420 nan 0.000 0.218 41 P C 0.904 178.231 177.300 0.045 0.000 1.146 41 P CA 1.037 64.167 63.100 0.050 0.000 0.813 41 P CB 0.082 31.821 31.700 0.065 0.000 0.778 42 E N 0.326 120.552 120.200 0.043 0.000 2.311 42 E HA 0.005 4.354 4.350 -0.001 0.000 0.198 42 E C 0.238 176.858 176.600 0.035 0.000 1.115 42 E CA -0.251 56.172 56.400 0.038 0.000 1.140 42 E CB -0.350 29.372 29.700 0.038 0.000 1.204 42 E HN -0.031 nan 8.360 nan 0.000 0.446 43 K N -0.140 120.281 120.400 0.035 0.000 3.048 43 K HA -0.249 4.070 4.320 -0.001 0.000 0.274 43 K C 0.341 176.964 176.600 0.038 0.000 1.098 43 K CA 0.740 57.047 56.287 0.033 0.000 0.807 43 K CB -1.625 30.886 32.500 0.019 0.000 1.217 43 K HN 0.192 nan 8.250 nan 0.000 0.477 44 R N 1.262 121.789 120.500 0.047 0.000 2.438 44 R HA 0.344 4.683 4.340 -0.001 0.000 0.287 44 R C -0.077 176.268 176.300 0.075 0.000 1.077 44 R CA -0.228 55.907 56.100 0.057 0.000 1.034 44 R CB 0.490 30.825 30.300 0.057 0.000 0.993 44 R HN 0.176 nan 8.270 nan 0.000 0.459 45 L N 3.843 125.125 121.223 0.097 0.000 2.307 45 L HA 0.452 4.791 4.340 -0.001 0.000 0.282 45 L C -0.072 176.897 176.870 0.165 0.000 1.051 45 L CA -0.384 54.541 54.840 0.143 0.000 0.804 45 L CB 1.473 43.635 42.059 0.172 0.000 1.197 45 L HN 0.705 nan 8.230 nan 0.000 0.431 46 E N 2.186 122.487 120.200 0.169 0.000 2.278 46 E HA 0.121 4.470 4.350 -0.001 0.000 0.272 46 E C -1.644 175.085 176.600 0.215 0.000 0.890 46 E CA -0.745 55.768 56.400 0.189 0.000 0.770 46 E CB 2.271 32.049 29.700 0.130 0.000 1.212 46 E HN 0.430 nan 8.360 nan 0.000 0.415 47 W N 4.607 126.000 121.300 0.154 0.000 2.253 47 W HA 0.229 4.888 4.660 -0.001 0.000 0.322 47 W C 0.291 176.932 176.519 0.204 0.000 1.342 47 W CA -0.210 57.237 57.345 0.170 0.000 1.218 47 W CB 0.788 30.402 29.460 0.256 0.000 1.205 47 W HN 0.343 nan 8.180 nan 0.000 0.551 48 V N 3.482 123.064 119.914 -0.553 0.000 3.166 48 V HA 0.781 4.900 4.120 -0.001 0.000 0.332 48 V C 0.091 175.899 176.094 -0.478 0.000 1.434 48 V CA 0.121 62.174 62.300 -0.412 0.000 1.121 48 V CB -1.115 30.765 31.823 0.096 0.000 1.062 48 V HN 1.166 nan 8.190 nan 0.000 0.489 49 A N -0.889 121.385 122.820 -0.911 0.000 2.549 49 A HA 0.804 5.123 4.320 -0.001 0.000 0.297 49 A C -0.431 177.161 177.584 0.013 0.000 0.983 49 A CA 0.011 51.752 52.037 -0.493 0.000 0.654 49 A CB 0.465 19.435 19.000 -0.050 0.000 1.319 49 A HN 1.602 nan 8.150 nan 0.000 0.428 50 G N -0.284 108.672 108.800 0.261 0.000 2.746 50 G HA2 0.719 4.678 3.960 -0.001 0.000 0.297 50 G HA3 0.719 4.678 3.960 -0.001 0.000 0.297 50 G C -0.864 174.212 174.900 0.292 0.000 1.426 50 G CA 0.274 45.698 45.100 0.540 0.000 0.989 50 G HN 1.562 nan 8.290 nan 0.000 0.520 51 I N -0.025 120.679 120.570 0.224 0.000 3.784 51 I HA 0.419 4.588 4.170 -0.001 0.000 0.282 51 I C 1.737 177.891 176.117 0.062 0.000 1.135 51 I CA -0.343 61.063 61.300 0.176 0.000 1.237 51 I CB 1.608 39.713 38.000 0.176 0.000 1.324 51 I HN 0.563 nan 8.210 nan 0.000 0.437 52 S N 0.030 115.688 115.700 -0.071 0.000 2.387 52 S HA 0.008 4.478 4.470 -0.001 0.000 0.226 52 S C 1.454 175.959 174.600 -0.159 0.000 1.026 52 S CA 0.822 58.947 58.200 -0.125 0.000 0.972 52 S CB -0.632 62.517 63.200 -0.086 0.000 0.814 52 S HN 0.832 nan 8.310 nan 0.000 0.477 53 G N -0.001 108.725 108.800 -0.124 0.000 3.189 53 G HA2 0.450 4.409 3.960 -0.001 0.000 0.225 53 G HA3 0.450 4.409 3.960 -0.001 0.000 0.225 53 G C 0.986 175.810 174.900 -0.126 0.000 1.159 53 G CA -0.048 44.974 45.100 -0.131 0.000 0.763 53 G HN 1.239 nan 8.290 nan 0.000 0.549 54 G N 0.250 108.986 108.800 -0.107 0.000 2.179 54 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.257 54 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.257 54 G C 1.385 176.235 174.900 -0.085 0.000 1.010 54 G CA 0.902 45.968 45.100 -0.056 0.000 0.736 54 G HN 0.477 nan 8.290 nan 0.000 0.513 55 S N -0.959 114.619 115.700 -0.204 0.000 2.355 55 S HA 0.168 4.637 4.470 -0.001 0.000 0.222 55 S C 0.591 174.934 174.600 -0.429 0.000 1.031 55 S CA 1.731 59.647 58.200 -0.474 0.000 0.993 55 S CB -0.087 62.584 63.200 -0.882 0.000 0.859 55 S HN 0.984 nan 8.310 nan 0.000 0.453 56 Y N 0.302 120.699 120.300 0.161 0.000 2.482 56 Y HA 0.517 5.066 4.550 -0.002 0.000 0.334 56 Y C -0.307 175.819 175.900 0.377 0.000 1.091 56 Y CA -2.036 56.189 58.100 0.208 0.000 1.027 56 Y CB 0.187 38.758 38.460 0.185 0.000 1.306 56 Y HN -0.071 nan 8.280 nan 0.000 0.446 57 T N -0.459 114.362 114.554 0.445 0.000 2.907 57 T HA 0.805 5.154 4.350 -0.001 0.000 0.284 57 T C -0.974 173.969 174.700 0.404 0.000 1.004 57 T CA -0.444 61.908 62.100 0.420 0.000 1.063 57 T CB 0.873 69.945 68.868 0.339 0.000 0.992 57 T HN 0.314 nan 8.240 nan 0.000 0.483 58 F N 1.112 121.055 119.950 -0.012 0.000 2.546 58 F HA 0.700 5.227 4.527 -0.001 0.000 0.320 58 F C -0.679 175.047 175.800 -0.123 0.000 1.076 58 F CA -1.472 56.611 58.000 0.137 0.000 0.928 58 F CB 1.835 40.996 39.000 0.269 0.000 1.189 58 F HN 0.609 nan 8.300 nan 0.000 0.465 59 Y N 1.426 121.985 120.300 0.432 0.000 2.544 59 Y HA 0.517 5.067 4.550 -0.000 0.000 0.342 59 Y C -2.324 173.712 175.900 0.226 0.000 1.062 59 Y CA -1.951 56.224 58.100 0.126 0.000 1.023 59 Y CB 1.956 40.440 38.460 0.039 0.000 1.308 59 Y HN 0.344 nan 8.280 nan 0.000 0.457 60 P HA 0.222 nan 4.420 nan 0.000 0.282 60 P C -0.491 176.907 177.300 0.163 0.000 1.287 60 P CA -0.145 63.134 63.100 0.297 0.000 0.792 60 P CB 1.582 33.455 31.700 0.288 0.000 1.163 61 D N -0.814 119.658 120.400 0.119 0.000 2.137 61 D HA -0.112 4.527 4.640 -0.001 0.000 0.202 61 D C 1.955 178.248 176.300 -0.010 0.000 0.970 61 D CA 2.118 56.149 54.000 0.051 0.000 0.837 61 D CB -1.163 39.669 40.800 0.054 0.000 0.981 61 D HN 0.517 nan 8.370 nan 0.000 0.475 62 T N -0.659 113.891 114.554 -0.007 0.000 2.721 62 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 62 T C 1.990 176.592 174.700 -0.162 0.000 1.038 62 T CA 1.933 64.002 62.100 -0.052 0.000 1.145 62 T CB -0.749 68.113 68.868 -0.010 0.000 0.858 62 T HN 0.179 nan 8.240 nan 0.000 0.459 63 V N -1.974 117.806 119.914 -0.223 0.000 3.644 63 V HA 0.416 4.535 4.120 -0.001 0.000 0.267 63 V C 0.951 176.770 176.094 -0.458 0.000 1.277 63 V CA -0.448 61.530 62.300 -0.538 0.000 1.096 63 V CB -0.800 30.633 31.823 -0.651 0.000 0.828 63 V HN 0.338 nan 8.190 nan 0.000 0.446 64 K N 1.314 121.566 120.400 -0.246 0.000 2.436 64 K HA 0.426 4.745 4.320 -0.001 0.000 0.282 64 K C 1.144 177.592 176.600 -0.253 0.000 1.044 64 K CA 1.320 57.457 56.287 -0.249 0.000 1.028 64 K CB 0.114 32.558 32.500 -0.093 0.000 0.919 64 K HN 0.631 nan 8.250 nan 0.000 0.474 65 G N 4.279 112.890 108.800 -0.314 0.000 2.659 65 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.202 65 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.202 65 G C 0.906 175.675 174.900 -0.218 0.000 1.186 65 G CA 0.109 45.077 45.100 -0.219 0.000 0.783 65 G HN 0.614 nan 8.290 nan 0.000 0.521 66 R N -0.227 120.104 120.500 -0.281 0.000 2.127 66 R HA 0.386 4.726 4.340 -0.001 0.000 0.217 66 R C 0.282 176.565 176.300 -0.028 0.000 1.074 66 R CA 0.968 56.946 56.100 -0.204 0.000 0.991 66 R CB 0.001 30.111 30.300 -0.316 0.000 0.895 66 R HN 0.320 nan 8.270 nan 0.000 0.450 67 F N 0.256 120.103 119.950 -0.171 0.000 2.546 67 F HA 0.522 5.049 4.527 -0.001 0.000 0.320 67 F C -0.164 175.564 175.800 -0.121 0.000 1.076 67 F CA -2.403 55.526 58.000 -0.118 0.000 0.928 67 F CB 1.070 40.038 39.000 -0.053 0.000 1.189 67 F HN -0.219 nan 8.300 nan 0.000 0.465 68 I N 2.935 123.625 120.570 0.201 0.000 2.509 68 I HA 0.452 4.621 4.170 -0.001 0.000 0.293 68 I C -1.037 175.248 176.117 0.280 0.000 1.020 68 I CA -0.796 60.649 61.300 0.243 0.000 1.088 68 I CB 2.145 40.217 38.000 0.120 0.000 1.267 68 I HN 0.585 nan 8.210 nan 0.000 0.430 69 I N 6.737 127.543 120.570 0.394 0.000 2.337 69 I HA 0.312 4.481 4.170 -0.001 0.000 0.285 69 I C 0.054 176.318 176.117 0.245 0.000 1.041 69 I CA 0.124 61.600 61.300 0.293 0.000 1.199 69 I CB 0.503 38.680 38.000 0.296 0.000 1.370 69 I HN 0.569 nan 8.210 nan 0.000 0.470 70 S N 7.296 123.120 115.700 0.206 0.000 2.625 70 S HA 0.617 5.087 4.470 -0.001 0.000 0.262 70 S C -0.133 174.576 174.600 0.182 0.000 1.223 70 S CA -0.567 57.733 58.200 0.167 0.000 0.993 70 S CB 0.979 64.260 63.200 0.134 0.000 1.051 70 S HN 0.849 nan 8.310 nan 0.000 0.562 71 R N -0.153 120.429 120.500 0.136 0.000 2.774 71 R HA 0.523 4.862 4.340 -0.001 0.000 0.279 71 R C -2.357 174.001 176.300 0.097 0.000 1.022 71 R CA -0.843 55.334 56.100 0.128 0.000 0.855 71 R CB 0.592 30.887 30.300 -0.007 0.000 1.279 71 R HN 0.537 nan 8.270 nan 0.000 0.485 72 N N 0.720 119.500 118.700 0.133 0.000 2.812 72 N HA 0.155 4.894 4.740 -0.001 0.000 0.262 72 N C -1.337 174.277 175.510 0.172 0.000 1.241 72 N CA -0.533 52.584 53.050 0.112 0.000 0.854 72 N CB 1.353 39.914 38.487 0.123 0.000 1.506 72 N HN 0.744 nan 8.380 nan 0.000 0.576 73 N N 1.447 120.172 118.700 0.042 0.000 2.571 73 N HA 0.061 4.800 4.740 -0.001 0.000 0.189 73 N C 1.183 176.764 175.510 0.117 0.000 1.154 73 N CA 0.903 53.985 53.050 0.053 0.000 0.907 73 N CB 0.412 38.851 38.487 -0.079 0.000 0.977 73 N HN 0.625 nan 8.380 nan 0.000 0.449 74 A N 0.054 122.932 122.820 0.097 0.000 1.938 74 A HA 0.223 4.542 4.320 -0.001 0.000 0.207 74 A C 2.040 179.663 177.584 0.065 0.000 1.292 74 A CA 0.378 52.454 52.037 0.065 0.000 0.700 74 A CB 0.087 19.109 19.000 0.038 0.000 0.947 74 A HN -0.021 nan 8.150 nan 0.000 0.476 75 R N 0.468 121.012 120.500 0.075 0.000 2.275 75 R HA 0.121 4.460 4.340 -0.001 0.000 0.199 75 R C -0.571 175.744 176.300 0.025 0.000 0.989 75 R CA 0.207 56.334 56.100 0.045 0.000 1.016 75 R CB -0.291 30.037 30.300 0.047 0.000 0.918 75 R HN 0.580 nan 8.270 nan 0.000 0.473 76 N N 0.562 119.309 118.700 0.079 0.000 2.469 76 N HA -0.144 4.595 4.740 -0.001 0.000 0.283 76 N C -1.345 174.094 175.510 -0.119 0.000 1.326 76 N CA 1.331 54.319 53.050 -0.103 0.000 0.646 76 N CB -1.020 37.258 38.487 -0.349 0.000 0.894 76 N HN 0.115 nan 8.380 nan 0.000 0.533 77 T N 1.328 115.989 114.554 0.179 0.000 3.097 77 T HA 0.518 4.867 4.350 -0.001 0.000 0.332 77 T C -0.404 174.515 174.700 0.365 0.000 1.269 77 T CA -0.596 61.606 62.100 0.171 0.000 1.076 77 T CB 2.370 71.324 68.868 0.143 0.000 1.209 77 T HN 0.310 nan 8.240 nan 0.000 0.474 78 L N 2.002 123.416 121.223 0.318 0.000 2.304 78 L HA 0.963 5.302 4.340 -0.001 0.000 0.268 78 L C -0.598 176.525 176.870 0.422 0.000 1.010 78 L CA 0.082 55.134 54.840 0.353 0.000 0.813 78 L CB 2.064 44.270 42.059 0.245 0.000 1.315 78 L HN 0.798 nan 8.230 nan 0.000 0.445 79 S N 1.285 117.325 115.700 0.566 0.000 2.643 79 S HA 0.674 5.143 4.470 -0.001 0.000 0.270 79 S C -1.628 173.108 174.600 0.226 0.000 1.166 79 S CA -0.753 57.735 58.200 0.481 0.000 0.815 79 S CB 1.385 64.707 63.200 0.203 0.000 1.139 79 S HN 0.558 nan 8.310 nan 0.000 0.472 80 L N 1.804 122.836 121.223 -0.319 0.000 2.410 80 L HA 0.565 4.904 4.340 -0.001 0.000 0.270 80 L C -1.054 175.581 176.870 -0.392 0.000 0.983 80 L CA -0.564 53.950 54.840 -0.544 0.000 0.822 80 L CB 2.174 43.563 42.059 -1.117 0.000 1.285 80 L HN 0.683 nan 8.230 nan 0.000 0.409 81 Q N 3.558 123.224 119.800 -0.223 0.000 2.245 81 Q HA 0.814 5.153 4.340 -0.001 0.000 0.256 81 Q C -1.750 174.131 176.000 -0.199 0.000 0.942 81 Q CA -0.139 55.567 55.803 -0.162 0.000 0.896 81 Q CB 1.853 30.565 28.738 -0.043 0.000 1.272 81 Q HN 0.560 nan 8.270 nan 0.000 0.442 82 L N 2.626 123.892 121.223 0.072 0.000 2.666 82 L HA 0.479 4.818 4.340 -0.001 0.000 0.259 82 L C -0.988 175.927 176.870 0.074 0.000 0.919 82 L CA -0.627 54.270 54.840 0.096 0.000 0.927 82 L CB 2.303 44.392 42.059 0.051 0.000 1.423 82 L HN 0.572 nan 8.230 nan 0.000 0.426 83 R N 0.005 120.560 120.500 0.091 0.000 2.536 83 R HA 0.365 4.704 4.340 -0.001 0.000 0.279 83 R C 1.229 177.578 176.300 0.081 0.000 1.001 83 R CA 0.295 56.437 56.100 0.070 0.000 1.027 83 R CB 1.654 31.991 30.300 0.062 0.000 1.096 83 R HN 0.707 nan 8.270 nan 0.000 0.502 84 S N 1.158 116.898 115.700 0.066 0.000 2.419 84 S HA -0.203 4.266 4.470 -0.001 0.000 0.233 84 S C 1.075 175.727 174.600 0.087 0.000 1.016 84 S CA 1.343 59.588 58.200 0.075 0.000 0.974 84 S CB -0.348 62.887 63.200 0.059 0.000 0.786 84 S HN 0.782 nan 8.310 nan 0.000 0.492 85 E N 1.452 121.701 120.200 0.082 0.000 2.505 85 E HA 0.002 4.351 4.350 -0.001 0.000 0.197 85 E C 0.365 177.039 176.600 0.124 0.000 1.111 85 E CA 0.653 57.105 56.400 0.086 0.000 0.887 85 E CB -0.432 29.308 29.700 0.066 0.000 0.913 85 E HN 0.524 nan 8.360 nan 0.000 0.517 86 D N 0.211 120.708 120.400 0.161 0.000 2.395 86 D HA 0.013 4.652 4.640 -0.001 0.000 0.213 86 D C -0.301 176.149 176.300 0.251 0.000 1.110 86 D CA 0.041 54.192 54.000 0.252 0.000 0.835 86 D CB 0.505 41.490 40.800 0.307 0.000 0.965 86 D HN 0.069 nan 8.370 nan 0.000 0.505 87 T N 1.737 116.390 114.554 0.165 0.000 2.761 87 T HA 0.433 4.782 4.350 -0.001 0.000 0.287 87 T C 0.074 174.841 174.700 0.111 0.000 0.931 87 T CA 0.128 62.316 62.100 0.147 0.000 1.164 87 T CB 0.472 69.414 68.868 0.122 0.000 0.876 87 T HN 0.172 nan 8.240 nan 0.000 0.534 88 A N 4.186 127.072 122.820 0.111 0.000 2.544 88 A HA 0.626 4.945 4.320 -0.001 0.000 0.291 88 A C -1.223 176.324 177.584 -0.061 0.000 1.055 88 A CA -0.921 51.093 52.037 -0.037 0.000 0.651 88 A CB 0.780 19.638 19.000 -0.236 0.000 1.296 88 A HN 0.693 nan 8.150 nan 0.000 0.431 89 I N 0.873 121.350 120.570 -0.156 0.000 2.395 89 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 89 I C -1.121 174.755 176.117 -0.402 0.000 1.023 89 I CA -0.095 61.074 61.300 -0.217 0.000 1.350 89 I CB 0.630 38.447 38.000 -0.304 0.000 1.409 89 I HN 0.541 nan 8.210 nan 0.000 0.507 90 Y N 5.992 126.160 120.300 -0.221 0.000 2.369 90 Y HA 0.373 4.922 4.550 -0.002 0.000 0.337 90 Y C -0.387 175.491 175.900 -0.038 0.000 0.961 90 Y CA -0.418 57.654 58.100 -0.047 0.000 1.186 90 Y CB 0.550 39.015 38.460 0.007 0.000 1.139 90 Y HN 0.335 nan 8.280 nan 0.000 0.494 91 Y N 2.076 122.565 120.300 0.315 0.000 2.320 91 Y HA 0.417 4.966 4.550 -0.001 0.000 0.324 91 Y C 0.604 176.531 175.900 0.046 0.000 1.190 91 Y CA -1.180 57.044 58.100 0.206 0.000 1.215 91 Y CB 0.882 39.472 38.460 0.216 0.000 1.221 91 Y HN 0.655 nan 8.280 nan 0.000 0.486 92 c N 1.317 119.843 118.600 -0.123 0.000 2.376 92 c HA 0.933 5.502 4.570 -0.001 0.000 0.335 92 c C 0.236 174.102 174.090 -0.373 0.000 1.229 92 c CA -0.247 55.701 56.329 -0.634 0.000 1.867 92 c CB 0.189 42.000 42.510 -1.165 0.000 2.319 92 c HN 0.975 nan 8.230 nan 0.000 0.515 93 T N 1.040 115.321 114.554 -0.455 0.000 2.807 93 T HA 0.656 5.006 4.350 -0.001 0.000 0.277 93 T C -0.723 173.842 174.700 -0.224 0.000 1.006 93 T CA -0.737 61.092 62.100 -0.452 0.000 1.006 93 T CB 1.324 69.639 68.868 -0.921 0.000 1.274 93 T HN 1.055 nan 8.240 nan 0.000 0.569 94 R N -0.216 120.196 120.500 -0.147 0.000 2.670 94 R HA 0.512 4.851 4.340 -0.001 0.000 0.289 94 R C -1.676 174.665 176.300 0.068 0.000 0.965 94 R CA -0.764 55.343 56.100 0.012 0.000 0.899 94 R CB 1.266 31.528 30.300 -0.064 0.000 1.173 94 R HN 0.704 nan 8.270 nan 0.000 0.456 95 Y N 1.299 121.660 120.300 0.102 0.000 2.310 95 Y HA 0.166 4.715 4.550 -0.002 0.000 0.326 95 Y C 0.580 176.497 175.900 0.027 0.000 1.151 95 Y CA 0.229 58.360 58.100 0.052 0.000 1.195 95 Y CB 1.659 40.130 38.460 0.018 0.000 1.210 95 Y HN 0.656 nan 8.280 nan 0.000 0.483 96 S N 0.402 116.221 115.700 0.199 0.000 2.626 96 S HA 0.099 4.568 4.470 -0.001 0.000 0.257 96 S C 1.316 175.968 174.600 0.088 0.000 1.288 96 S CA -0.278 57.995 58.200 0.123 0.000 0.980 96 S CB 0.833 64.072 63.200 0.065 0.000 0.975 96 S HN 0.719 nan 8.310 nan 0.000 0.577 97 S N 1.205 116.942 115.700 0.062 0.000 2.369 97 S HA -0.130 4.339 4.470 -0.001 0.000 0.225 97 S C 0.372 174.963 174.600 -0.015 0.000 1.043 97 S CA 1.512 59.729 58.200 0.029 0.000 1.074 97 S CB -0.771 62.446 63.200 0.027 0.000 0.962 97 S HN 0.782 nan 8.310 nan 0.000 0.433 98 D N 3.201 123.586 120.400 -0.025 0.000 2.348 98 D HA 0.228 4.867 4.640 -0.001 0.000 0.259 98 D C -2.730 173.512 176.300 -0.097 0.000 1.296 98 D CA -1.146 52.817 54.000 -0.062 0.000 0.931 98 D CB 0.487 41.252 40.800 -0.058 0.000 1.067 98 D HN 0.216 nan 8.370 nan 0.000 0.503 99 P HA 0.292 nan 4.420 nan 0.000 0.293 99 P C -0.886 176.129 177.300 -0.476 0.000 1.313 99 P CA -0.436 62.467 63.100 -0.327 0.000 0.787 99 P CB 0.296 31.736 31.700 -0.433 0.000 0.910 100 F N 1.477 121.279 119.950 -0.248 0.000 2.546 100 F HA 0.433 4.959 4.527 -0.002 0.000 0.320 100 F C 0.916 176.616 175.800 -0.166 0.000 1.076 100 F CA -0.630 57.154 58.000 -0.361 0.000 0.928 100 F CB 1.549 40.139 39.000 -0.684 0.000 1.189 100 F HN 0.214 nan 8.300 nan 0.000 0.465 101 D N -1.057 119.365 120.400 0.037 0.000 2.457 101 D HA 0.100 4.740 4.640 -0.001 0.000 0.254 101 D C -0.629 175.544 176.300 -0.212 0.000 1.097 101 D CA 0.400 54.373 54.000 -0.045 0.000 0.870 101 D CB -0.010 40.775 40.800 -0.025 0.000 1.253 101 D HN 0.381 nan 8.370 nan 0.000 0.500 102 Y N -0.405 119.900 120.300 0.009 0.000 2.361 102 Y HA 0.487 5.036 4.550 -0.002 0.000 0.337 102 Y C -1.040 174.866 175.900 0.009 0.000 0.965 102 Y CA -1.130 56.989 58.100 0.031 0.000 1.091 102 Y CB 1.465 39.859 38.460 -0.111 0.000 1.182 102 Y HN -0.206 nan 8.280 nan 0.000 0.450 103 W N 1.872 123.149 121.300 -0.038 0.000 2.573 103 W HA 0.679 5.338 4.660 -0.001 0.000 0.326 103 W C 0.483 176.976 176.519 -0.042 0.000 1.049 103 W CA -1.238 56.039 57.345 -0.113 0.000 1.220 103 W CB 1.264 30.565 29.460 -0.265 0.000 1.373 103 W HN 0.677 nan 8.180 nan 0.000 0.507 104 G N 1.088 110.008 108.800 0.200 0.000 2.611 104 G HA2 0.070 4.029 3.960 -0.001 0.000 0.273 104 G HA3 0.070 4.029 3.960 -0.001 0.000 0.273 104 G C 0.518 175.593 174.900 0.292 0.000 1.305 104 G CA -0.262 44.939 45.100 0.168 0.000 1.010 104 G HN 0.453 nan 8.290 nan 0.000 0.509 105 Q N -0.470 119.456 119.800 0.211 0.000 2.331 105 Q HA 0.179 4.518 4.340 -0.001 0.000 0.203 105 Q C 1.248 177.376 176.000 0.213 0.000 0.944 105 Q CA 1.011 56.936 55.803 0.203 0.000 0.892 105 Q CB 0.172 28.973 28.738 0.104 0.000 0.983 105 Q HN 1.161 nan 8.270 nan 0.000 0.482 106 G N 1.209 110.091 108.800 0.137 0.000 2.907 106 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.686 106 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.686 106 G C -0.488 174.384 174.900 -0.047 0.000 1.115 106 G CA -0.251 44.775 45.100 -0.125 0.000 0.760 106 G HN 0.126 nan 8.290 nan 0.000 0.620 107 T N -0.292 114.255 114.554 -0.012 0.000 2.848 107 T HA 0.701 5.050 4.350 -0.001 0.000 0.285 107 T C 0.149 174.871 174.700 0.036 0.000 0.995 107 T CA -0.358 61.754 62.100 0.020 0.000 0.970 107 T CB 1.896 70.794 68.868 0.050 0.000 0.976 107 T HN 0.927 nan 8.240 nan 0.000 0.441 108 T N 4.156 118.714 114.554 0.007 0.000 2.799 108 T HA 0.330 4.679 4.350 -0.001 0.000 0.296 108 T C -0.101 174.627 174.700 0.047 0.000 0.947 108 T CA -0.503 61.608 62.100 0.019 0.000 1.141 108 T CB 0.084 68.940 68.868 -0.021 0.000 0.891 108 T HN 0.485 nan 8.240 nan 0.000 0.533 109 L N 3.943 125.234 121.223 0.113 0.000 2.313 109 L HA 0.468 4.807 4.340 -0.001 0.000 0.283 109 L C -0.402 176.522 176.870 0.090 0.000 1.013 109 L CA -0.537 54.346 54.840 0.071 0.000 0.816 109 L CB 1.597 43.700 42.059 0.073 0.000 1.236 109 L HN 0.674 nan 8.230 nan 0.000 0.419 110 T N 3.434 118.028 114.554 0.066 0.000 2.815 110 T HA 0.371 4.720 4.350 -0.001 0.000 0.289 110 T C -0.358 174.415 174.700 0.122 0.000 1.000 110 T CA -0.400 61.761 62.100 0.103 0.000 0.958 110 T CB 1.705 70.618 68.868 0.075 0.000 0.944 110 T HN 0.219 nan 8.240 nan 0.000 0.442 111 V N 3.134 123.125 119.914 0.129 0.000 2.311 111 V HA 0.734 4.854 4.120 -0.001 0.000 0.275 111 V C 0.142 176.314 176.094 0.129 0.000 1.022 111 V CA -0.306 62.057 62.300 0.106 0.000 0.830 111 V CB 0.781 32.657 31.823 0.089 0.000 1.012 111 V HN 0.942 nan 8.190 nan 0.000 0.452 112 S N 2.466 118.249 115.700 0.138 0.000 2.547 112 S HA 0.372 4.841 4.470 -0.001 0.000 0.270 112 S C 0.823 175.440 174.600 0.028 0.000 1.150 112 S CA 0.104 58.363 58.200 0.099 0.000 0.850 112 S CB 2.182 65.501 63.200 0.199 0.000 1.118 112 S HN 0.799 nan 8.310 nan 0.000 0.461 113 S N 1.714 117.389 115.700 -0.042 0.000 2.527 113 S HA 0.352 4.821 4.470 -0.001 0.000 0.222 113 S C 1.014 175.536 174.600 -0.129 0.000 0.985 113 S CA 0.277 58.440 58.200 -0.063 0.000 0.921 113 S CB -0.401 62.764 63.200 -0.058 0.000 0.772 113 S HN 1.058 nan 8.310 nan 0.000 0.529 114 A N 2.336 124.993 122.820 -0.271 0.000 2.409 114 A HA 0.392 4.711 4.320 -0.001 0.000 0.246 114 A C 0.514 177.929 177.584 -0.282 0.000 1.099 114 A CA -0.049 51.707 52.037 -0.467 0.000 0.789 114 A CB 0.248 18.511 19.000 -1.228 0.000 1.053 114 A HN 0.320 nan 8.150 nan 0.000 0.503 115 K N 0.156 120.431 120.400 -0.207 0.000 2.166 115 K HA 0.410 4.729 4.320 -0.001 0.000 0.245 115 K C -0.404 176.285 176.600 0.149 0.000 0.967 115 K CA -0.508 55.776 56.287 -0.004 0.000 0.863 115 K CB 1.193 33.695 32.500 0.003 0.000 1.107 115 K HN 0.669 nan 8.250 nan 0.000 0.436 116 T N 2.270 116.962 114.554 0.229 0.000 2.867 116 T HA 0.126 4.475 4.350 -0.001 0.000 0.297 116 T C -0.204 174.651 174.700 0.258 0.000 0.989 116 T CA 0.423 62.711 62.100 0.313 0.000 1.159 116 T CB 0.054 69.046 68.868 0.207 0.000 0.928 116 T HN 0.411 nan 8.240 nan 0.000 0.538 117 T N 6.080 120.819 114.554 0.308 0.000 2.971 117 T HA 0.471 4.820 4.350 -0.001 0.000 0.304 117 T C -2.673 172.115 174.700 0.147 0.000 1.038 117 T CA -1.321 60.890 62.100 0.185 0.000 1.007 117 T CB 2.119 71.073 68.868 0.143 0.000 1.055 117 T HN 0.299 nan 8.240 nan 0.000 0.451 118 P HA 0.322 nan 4.420 nan 0.000 0.274 118 P C -2.767 174.494 177.300 -0.066 0.000 1.237 118 P CA -1.682 61.437 63.100 0.031 0.000 0.793 118 P CB -0.158 31.579 31.700 0.062 0.000 0.977 119 P HA 0.138 nan 4.420 nan 0.000 0.282 119 P C -0.517 176.705 177.300 -0.130 0.000 1.249 119 P CA -0.142 62.890 63.100 -0.112 0.000 0.806 119 P CB 0.628 32.160 31.700 -0.279 0.000 0.984 120 S N 0.975 116.582 115.700 -0.154 0.000 2.499 120 S HA 0.411 4.880 4.470 -0.001 0.000 0.279 120 S C 0.216 174.460 174.600 -0.594 0.000 1.219 120 S CA -0.589 57.387 58.200 -0.374 0.000 1.062 120 S CB 0.731 63.680 63.200 -0.418 0.000 0.978 120 S HN 0.472 nan 8.310 nan 0.000 0.489 121 V N 2.324 121.867 119.914 -0.618 0.000 2.588 121 V HA 0.741 4.860 4.120 -0.001 0.000 0.304 121 V C -1.974 173.852 176.094 -0.447 0.000 1.042 121 V CA -0.697 61.330 62.300 -0.454 0.000 0.877 121 V CB 0.928 32.611 31.823 -0.234 0.000 0.996 121 V HN 0.749 nan 8.190 nan 0.000 0.425 122 Y N 5.817 126.122 120.300 0.008 0.000 2.409 122 Y HA 0.746 5.295 4.550 -0.002 0.000 0.343 122 Y C -2.458 173.458 175.900 0.026 0.000 0.973 122 Y CA -2.825 55.286 58.100 0.017 0.000 1.064 122 Y CB 2.532 41.007 38.460 0.025 0.000 1.207 122 Y HN 0.537 nan 8.280 nan 0.000 0.452 123 P HA 0.149 nan 4.420 nan 0.000 0.287 123 P C -0.860 176.527 177.300 0.145 0.000 1.281 123 P CA -0.355 62.831 63.100 0.143 0.000 0.781 123 P CB 1.387 33.153 31.700 0.110 0.000 0.903 124 L N 3.727 125.045 121.223 0.158 0.000 2.356 124 L HA 0.401 4.740 4.340 -0.001 0.000 0.282 124 L C 0.817 177.755 176.870 0.115 0.000 1.132 124 L CA -0.379 54.537 54.840 0.127 0.000 0.923 124 L CB -0.624 41.516 42.059 0.135 0.000 1.278 124 L HN 0.417 nan 8.230 nan 0.000 0.436 125 A N 6.327 129.199 122.820 0.086 0.000 2.306 125 A HA 0.809 5.128 4.320 -0.001 0.000 0.314 125 A C -2.116 175.495 177.584 0.045 0.000 1.164 125 A CA -1.125 50.953 52.037 0.069 0.000 0.822 125 A CB 0.135 19.173 19.000 0.062 0.000 1.130 125 A HN 0.510 nan 8.150 nan 0.000 0.496 126 P HA 0.305 nan 4.420 nan 0.000 0.271 126 P C 0.397 177.707 177.300 0.018 0.000 1.216 126 P CA 0.420 63.533 63.100 0.022 0.000 0.771 126 P CB 1.547 33.256 31.700 0.014 0.000 0.864 127 G N 1.084 109.892 108.800 0.014 0.000 2.522 127 G HA2 0.245 4.204 3.960 -0.001 0.000 0.177 127 G HA3 0.245 4.204 3.960 -0.001 0.000 0.177 127 G C 0.120 175.024 174.900 0.006 0.000 1.298 127 G CA 0.611 45.717 45.100 0.010 0.000 0.670 127 G HN 0.590 nan 8.290 nan 0.000 0.664 128 S N -0.190 115.513 115.700 0.006 0.000 3.118 128 S HA -0.156 4.313 4.470 -0.001 0.000 0.631 128 S C 0.855 175.456 174.600 0.002 0.000 2.944 128 S CA 0.708 58.910 58.200 0.004 0.000 3.398 128 S CB -1.376 61.827 63.200 0.005 0.000 0.312 128 S HN 1.823 nan 8.310 nan 0.000 1.625 129 A N 1.163 123.985 122.820 0.002 0.000 3.157 129 A HA 0.694 5.014 4.320 -0.001 0.000 0.276 129 A C 0.782 178.366 177.584 0.001 0.000 1.524 129 A CA 1.082 53.120 52.037 0.001 0.000 1.236 129 A CB -1.519 17.482 19.000 0.001 0.000 1.173 129 A HN 2.489 nan 8.150 nan 0.000 0.595 134 T N 3.558 118.110 114.554 -0.004 0.000 2.977 134 T HA 0.233 4.582 4.350 -0.001 0.000 0.346 134 T C 0.446 175.142 174.700 -0.006 0.000 1.140 134 T CA -0.312 61.785 62.100 -0.005 0.000 1.040 134 T CB 0.682 69.548 68.868 -0.004 0.000 1.046 134 T HN 0.562 nan 8.240 nan 0.000 0.494 135 N N 2.212 120.906 118.700 -0.009 0.000 2.324 135 N HA 0.016 4.756 4.740 -0.001 0.000 0.192 135 N C 1.566 177.069 175.510 -0.011 0.000 1.046 135 N CA 1.117 54.161 53.050 -0.009 0.000 0.898 135 N CB 0.543 39.025 38.487 -0.010 0.000 1.079 135 N HN 0.517 nan 8.380 nan 0.000 0.456 136 S N -2.954 112.737 115.700 -0.015 0.000 1.773 136 S HA 0.201 4.670 4.470 -0.001 0.000 0.203 136 S C -0.382 174.204 174.600 -0.023 0.000 0.762 136 S CA -0.510 57.680 58.200 -0.017 0.000 1.503 136 S CB 0.309 63.499 63.200 -0.015 0.000 0.926 136 S HN 0.096 nan 8.310 nan 0.000 0.380 137 M N 3.471 123.055 119.600 -0.026 0.000 2.142 137 M HA 0.685 5.164 4.480 -0.001 0.000 0.299 137 M C -1.109 175.169 176.300 -0.036 0.000 0.960 137 M CA -0.625 54.653 55.300 -0.037 0.000 0.920 137 M CB 2.029 34.606 32.600 -0.038 0.000 1.541 137 M HN 0.488 nan 8.290 nan 0.000 0.429 138 V N 0.590 120.478 119.914 -0.043 0.000 2.715 138 V HA 0.837 4.956 4.120 -0.001 0.000 0.310 138 V C -0.298 175.759 176.094 -0.062 0.000 1.054 138 V CA -0.446 61.830 62.300 -0.040 0.000 0.928 138 V CB 1.782 33.588 31.823 -0.028 0.000 1.007 138 V HN 0.734 nan 8.190 nan 0.000 0.437 139 T N 5.871 120.393 114.554 -0.052 0.000 2.794 139 T HA 0.729 5.078 4.350 -0.001 0.000 0.280 139 T C -0.213 174.460 174.700 -0.045 0.000 0.987 139 T CA -0.221 61.837 62.100 -0.068 0.000 0.993 139 T CB 0.848 69.691 68.868 -0.042 0.000 0.939 139 T HN 0.644 nan 8.240 nan 0.000 0.449 140 L N 1.615 122.790 121.223 -0.080 0.000 2.260 140 L HA 1.009 5.348 4.340 -0.001 0.000 0.265 140 L C 0.643 177.528 176.870 0.023 0.000 1.015 140 L CA -1.129 53.703 54.840 -0.015 0.000 0.826 140 L CB 1.892 43.942 42.059 -0.015 0.000 1.373 140 L HN 0.806 nan 8.230 nan 0.000 0.450 141 G N -0.947 107.981 108.800 0.214 0.000 2.495 141 G HA2 0.532 4.491 3.960 -0.001 0.000 0.294 141 G HA3 0.532 4.491 3.960 -0.001 0.000 0.294 141 G C -1.915 173.276 174.900 0.486 0.000 1.397 141 G CA -0.229 45.134 45.100 0.439 0.000 0.790 141 G HN 0.972 nan 8.290 nan 0.000 0.486 142 c N -0.907 117.929 118.600 0.394 0.000 2.985 142 c HA 0.835 5.404 4.570 -0.001 0.000 0.332 142 c C -0.917 173.261 174.090 0.148 0.000 1.164 142 c CA -1.038 55.402 56.329 0.185 0.000 1.347 142 c CB 0.633 43.160 42.510 0.029 0.000 1.764 142 c HN 1.090 nan 8.230 nan 0.000 0.489 143 L N 3.235 124.550 121.223 0.153 0.000 2.307 143 L HA 0.815 5.154 4.340 -0.001 0.000 0.282 143 L C -0.481 176.456 176.870 0.111 0.000 1.051 143 L CA -0.104 54.837 54.840 0.169 0.000 0.804 143 L CB 1.666 43.864 42.059 0.232 0.000 1.197 143 L HN 0.745 nan 8.230 nan 0.000 0.431 144 V N 5.108 125.090 119.914 0.114 0.000 2.357 144 V HA 0.448 4.567 4.120 -0.001 0.000 0.281 144 V C -0.438 175.787 176.094 0.218 0.000 1.015 144 V CA -0.672 61.664 62.300 0.060 0.000 0.827 144 V CB 1.056 32.875 31.823 -0.007 0.000 1.018 144 V HN 0.777 nan 8.190 nan 0.000 0.432 145 K N 3.323 123.823 120.400 0.168 0.000 2.345 145 K HA 0.722 5.041 4.320 -0.001 0.000 0.255 145 K C 0.240 176.945 176.600 0.176 0.000 0.934 145 K CA 0.302 56.715 56.287 0.209 0.000 0.801 145 K CB 1.806 34.465 32.500 0.263 0.000 1.137 145 K HN 0.974 nan 8.250 nan 0.000 0.424 146 G N 3.745 112.635 108.800 0.150 0.000 2.643 146 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.280 146 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.280 146 G C -1.197 173.792 174.900 0.149 0.000 1.120 146 G CA 0.373 45.532 45.100 0.098 0.000 1.165 146 G HN 0.754 nan 8.290 nan 0.000 0.540 147 Y N -1.410 118.918 120.300 0.046 0.000 2.562 147 Y HA 0.873 5.422 4.550 -0.001 0.000 0.345 147 Y C -0.978 175.050 175.900 0.213 0.000 1.045 147 Y CA -3.032 55.052 58.100 -0.026 0.000 1.028 147 Y CB 1.505 39.788 38.460 -0.295 0.000 1.297 147 Y HN 0.505 nan 8.280 nan 0.000 0.463 148 F N 4.141 124.225 119.950 0.222 0.000 2.615 148 F HA 0.698 5.224 4.527 -0.001 0.000 0.312 148 F C -2.820 173.252 175.800 0.453 0.000 1.119 148 F CA -2.075 56.105 58.000 0.301 0.000 0.979 148 F CB 2.686 41.757 39.000 0.120 0.000 1.266 148 F HN 0.439 nan 8.300 nan 0.000 0.444 149 P HA 0.200 nan 4.420 nan 0.000 0.317 149 P C -0.797 176.541 177.300 0.063 0.000 1.307 149 P CA -0.239 62.567 63.100 -0.489 0.000 0.749 149 P CB 0.953 32.307 31.700 -0.576 0.000 1.377 150 E N 0.204 120.295 120.200 -0.181 0.000 2.409 150 E HA 0.209 4.558 4.350 -0.001 0.000 0.257 150 E C -1.663 174.897 176.600 -0.065 0.000 1.150 150 E CA -0.898 55.384 56.400 -0.197 0.000 0.942 150 E CB -0.337 29.104 29.700 -0.431 0.000 0.979 150 E HN 0.431 nan 8.360 nan 0.000 0.447 151 P HA 0.413 nan 4.420 nan 0.000 0.307 151 P C -1.008 176.288 177.300 -0.007 0.000 1.307 151 P CA -0.580 62.500 63.100 -0.033 0.000 0.814 151 P CB 1.636 33.299 31.700 -0.063 0.000 1.311 152 V N -0.738 119.127 119.914 -0.082 0.000 3.078 152 V HA 0.658 4.777 4.120 -0.001 0.000 0.311 152 V C -0.933 175.087 176.094 -0.123 0.000 1.138 152 V CA -0.460 61.740 62.300 -0.167 0.000 1.007 152 V CB 2.321 33.835 31.823 -0.516 0.000 1.045 152 V HN 0.935 nan 8.190 nan 0.000 0.432 153 T N 1.804 116.286 114.554 -0.121 0.000 2.848 153 T HA 0.839 5.188 4.350 -0.001 0.000 0.285 153 T C -0.855 173.771 174.700 -0.124 0.000 0.995 153 T CA -0.548 61.495 62.100 -0.096 0.000 0.970 153 T CB 1.406 70.228 68.868 -0.076 0.000 0.976 153 T HN 0.548 nan 8.240 nan 0.000 0.441 163 S N -0.664 115.059 115.700 0.039 0.000 3.445 163 S HA -0.194 4.276 4.470 -0.001 0.000 0.319 163 S C 1.384 176.002 174.600 0.029 0.000 1.209 163 S CA 1.850 60.060 58.200 0.017 0.000 0.934 163 S CB -1.449 61.758 63.200 0.012 0.000 0.999 163 S HN 1.146 nan 8.310 nan 0.000 0.582 164 G N -0.484 108.351 108.800 0.058 0.000 2.234 164 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.235 164 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.235 164 G C 0.435 175.370 174.900 0.058 0.000 0.997 164 G CA 0.270 45.406 45.100 0.059 0.000 0.623 164 G HN 1.121 nan 8.290 nan 0.000 0.514 165 S N 0.145 115.878 115.700 0.055 0.000 2.840 165 S HA 0.522 4.991 4.470 -0.001 0.000 0.235 165 S C 0.255 174.884 174.600 0.048 0.000 0.968 165 S CA 0.667 58.892 58.200 0.042 0.000 1.026 165 S CB 0.062 63.282 63.200 0.034 0.000 0.788 165 S HN 0.739 nan 8.310 nan 0.000 0.487 166 L N 1.575 122.840 121.223 0.070 0.000 2.673 166 L HA 0.213 4.552 4.340 -0.001 0.000 0.255 166 L C -0.273 176.639 176.870 0.068 0.000 1.015 166 L CA -0.038 54.834 54.840 0.053 0.000 0.930 166 L CB 0.942 43.048 42.059 0.077 0.000 1.185 166 L HN 0.191 nan 8.230 nan 0.000 0.457 167 S N -1.398 114.317 115.700 0.025 0.000 2.819 167 S HA 0.055 4.524 4.470 -0.001 0.000 0.249 167 S C 1.323 175.911 174.600 -0.021 0.000 1.030 167 S CA 0.117 58.332 58.200 0.024 0.000 1.052 167 S CB 0.612 63.832 63.200 0.033 0.000 1.017 167 S HN 0.677 nan 8.310 nan 0.000 0.576 168 S N 2.499 118.165 115.700 -0.056 0.000 2.534 168 S HA 0.265 4.734 4.470 -0.001 0.000 0.217 168 S C 1.114 175.655 174.600 -0.098 0.000 1.097 168 S CA 0.820 58.975 58.200 -0.075 0.000 1.288 168 S CB -1.254 61.888 63.200 -0.096 0.000 1.109 168 S HN 0.765 nan 8.310 nan 0.000 0.398 172 H N 1.465 120.492 119.070 -0.072 0.000 2.589 172 H HA 0.736 5.291 4.556 -0.001 0.000 0.335 172 H C -0.739 174.435 175.328 -0.256 0.000 1.019 172 H CA -0.470 55.443 56.048 -0.225 0.000 1.213 172 H CB 2.208 31.783 29.762 -0.312 0.000 1.472 172 H HN 0.873 nan 8.280 nan 0.000 0.508 173 T N 4.566 119.021 114.554 -0.165 0.000 2.770 173 T HA 0.248 4.597 4.350 -0.001 0.000 0.283 173 T C -0.316 174.219 174.700 -0.275 0.000 0.988 173 T CA -0.635 61.426 62.100 -0.065 0.000 0.957 173 T CB 0.344 69.244 68.868 0.053 0.000 0.930 173 T HN 0.214 nan 8.240 nan 0.000 0.443 174 F N 3.014 123.022 119.950 0.097 0.000 2.371 174 F HA 0.400 4.926 4.527 -0.002 0.000 0.329 174 F C -1.711 174.127 175.800 0.062 0.000 1.107 174 F CA -2.463 55.577 58.000 0.066 0.000 1.137 174 F CB -0.048 38.997 39.000 0.074 0.000 1.214 174 F HN 0.315 nan 8.300 nan 0.000 0.536 175 P HA 0.028 nan 4.420 nan 0.000 0.261 175 P C -0.853 176.543 177.300 0.160 0.000 1.173 175 P CA 0.128 63.312 63.100 0.139 0.000 0.760 175 P CB 0.356 32.121 31.700 0.108 0.000 0.783 176 A N 3.430 126.326 122.820 0.127 0.000 2.462 176 A HA 0.372 4.691 4.320 -0.001 0.000 0.243 176 A C -0.069 177.625 177.584 0.182 0.000 1.076 176 A CA 0.039 52.167 52.037 0.152 0.000 0.773 176 A CB 0.206 19.239 19.000 0.055 0.000 1.010 176 A HN 0.454 nan 8.150 nan 0.000 0.493 177 V N 3.699 123.730 119.914 0.195 0.000 2.876 177 V HA 0.554 4.673 4.120 -0.001 0.000 0.312 177 V C -0.604 175.562 176.094 0.120 0.000 1.085 177 V CA -0.860 61.539 62.300 0.165 0.000 0.945 177 V CB 1.855 33.738 31.823 0.099 0.000 1.017 177 V HN 0.799 nan 8.190 nan 0.000 0.428 178 L N 6.205 127.448 121.223 0.033 0.000 2.319 178 L HA 0.409 4.748 4.340 -0.001 0.000 0.280 178 L C 0.713 177.538 176.870 -0.075 0.000 1.099 178 L CA 0.512 55.275 54.840 -0.129 0.000 0.828 178 L CB 1.057 43.014 42.059 -0.170 0.000 1.150 178 L HN 0.779 nan 8.230 nan 0.000 0.442 179 Q N 1.301 121.047 119.800 -0.090 0.000 3.062 179 Q HA 0.376 4.715 4.340 -0.001 0.000 0.229 179 Q C 0.120 176.077 176.000 -0.071 0.000 1.163 179 Q CA -0.707 55.063 55.803 -0.055 0.000 0.322 179 Q CB 0.085 28.802 28.738 -0.035 0.000 5.731 179 Q HN 0.645 nan 8.270 nan 0.000 0.328 184 L N 1.022 122.126 121.223 -0.198 0.000 2.354 184 L HA 0.469 4.808 4.340 -0.001 0.000 0.264 184 L C -0.385 176.294 176.870 -0.319 0.000 1.008 184 L CA -0.818 53.917 54.840 -0.176 0.000 0.819 184 L CB 0.997 43.005 42.059 -0.085 0.000 1.339 184 L HN -0.155 nan 8.230 nan 0.000 0.420 185 Y N 0.344 120.466 120.300 -0.295 0.000 2.298 185 Y HA 0.603 5.153 4.550 -0.001 0.000 0.329 185 Y C 0.477 176.068 175.900 -0.515 0.000 1.293 185 Y CA -0.298 57.461 58.100 -0.569 0.000 1.388 185 Y CB 1.126 38.889 38.460 -1.161 0.000 1.309 185 Y HN 0.486 nan 8.280 nan 0.000 0.544 186 T N 3.939 118.469 114.554 -0.041 0.000 3.105 186 T HA 0.489 4.839 4.350 -0.001 0.000 0.321 186 T C -1.894 172.938 174.700 0.220 0.000 1.135 186 T CA -0.657 61.520 62.100 0.128 0.000 1.053 186 T CB 1.472 70.396 68.868 0.093 0.000 1.133 186 T HN 0.429 nan 8.240 nan 0.000 0.463 187 L N 2.790 124.191 121.223 0.296 0.000 2.506 187 L HA 0.890 5.229 4.340 -0.001 0.000 0.257 187 L C -1.343 175.665 176.870 0.230 0.000 0.964 187 L CA -0.418 54.585 54.840 0.272 0.000 0.836 187 L CB 1.935 44.191 42.059 0.328 0.000 1.384 187 L HN 0.922 nan 8.230 nan 0.000 0.410 188 S N 1.716 117.572 115.700 0.259 0.000 2.541 188 S HA 0.771 5.240 4.470 -0.001 0.000 0.271 188 S C -0.958 173.896 174.600 0.422 0.000 1.133 188 S CA -0.676 57.681 58.200 0.262 0.000 0.876 188 S CB 1.880 65.186 63.200 0.176 0.000 1.105 188 S HN 0.800 nan 8.310 nan 0.000 0.470 189 S N 1.171 117.124 115.700 0.420 0.000 2.538 189 S HA 0.814 5.283 4.470 -0.001 0.000 0.288 189 S C -0.461 174.484 174.600 0.575 0.000 1.108 189 S CA -0.431 58.084 58.200 0.525 0.000 0.971 189 S CB 1.182 64.680 63.200 0.496 0.000 1.041 189 S HN 1.188 nan 8.310 nan 0.000 0.483 190 S N 2.660 118.626 115.700 0.443 0.000 2.704 190 S HA 0.907 5.376 4.470 -0.001 0.000 0.305 190 S C -0.522 173.964 174.600 -0.189 0.000 1.107 190 S CA -0.738 57.572 58.200 0.183 0.000 0.993 190 S CB 1.551 64.869 63.200 0.198 0.000 1.110 190 S HN 1.162 nan 8.310 nan 0.000 0.534 191 V N -0.035 119.598 119.914 -0.468 0.000 3.147 191 V HA 0.770 4.889 4.120 -0.001 0.000 0.306 191 V C -1.528 174.317 176.094 -0.415 0.000 1.209 191 V CA -0.214 61.669 62.300 -0.696 0.000 1.023 191 V CB 2.288 33.227 31.823 -1.473 0.000 1.059 191 V HN 1.130 nan 8.190 nan 0.000 0.435 192 T N 3.944 118.296 114.554 -0.337 0.000 2.937 192 T HA 0.648 4.997 4.350 -0.001 0.000 0.297 192 T C -0.913 173.676 174.700 -0.186 0.000 0.991 192 T CA -0.254 61.717 62.100 -0.215 0.000 0.990 192 T CB 1.320 70.075 68.868 -0.189 0.000 0.991 192 T HN 1.220 nan 8.240 nan 0.000 0.440 193 V N 1.631 121.460 119.914 -0.140 0.000 2.769 193 V HA 0.818 4.937 4.120 -0.001 0.000 0.312 193 V C -2.727 173.325 176.094 -0.070 0.000 1.061 193 V CA -3.238 59.000 62.300 -0.103 0.000 0.931 193 V CB 1.663 33.434 31.823 -0.088 0.000 1.010 193 V HN 0.576 nan 8.190 nan 0.000 0.433 194 P HA 0.050 nan 4.420 nan 0.000 0.261 194 P C 0.844 178.125 177.300 -0.031 0.000 1.173 194 P CA 0.461 63.538 63.100 -0.038 0.000 0.760 194 P CB 0.919 32.601 31.700 -0.031 0.000 0.783 195 S N 1.221 116.906 115.700 -0.026 0.000 2.420 195 S HA -0.113 4.356 4.470 -0.001 0.000 0.237 195 S C 1.205 175.797 174.600 -0.013 0.000 1.023 195 S CA 1.206 59.395 58.200 -0.019 0.000 0.991 195 S CB -0.514 62.677 63.200 -0.015 0.000 0.792 195 S HN 0.725 nan 8.310 nan 0.000 0.488 199 R N 2.049 122.545 120.500 -0.007 0.000 2.191 199 R HA -0.114 4.225 4.340 -0.001 0.000 0.248 199 R C -1.734 174.571 176.300 0.008 0.000 1.127 199 R CA 2.358 58.455 56.100 -0.004 0.000 0.943 199 R CB -2.024 28.272 30.300 -0.006 0.000 0.891 199 R HN 0.277 nan 8.270 nan 0.000 0.439 203 E N 2.624 122.832 120.200 0.013 0.000 2.238 203 E HA 0.474 4.823 4.350 -0.001 0.000 0.267 203 E C -0.948 175.667 176.600 0.025 0.000 0.887 203 E CA -0.492 55.918 56.400 0.017 0.000 0.769 203 E CB 1.913 31.620 29.700 0.012 0.000 1.187 203 E HN 0.324 nan 8.360 nan 0.000 0.416 204 T N -0.908 113.666 114.554 0.032 0.000 2.794 204 T HA 0.347 4.697 4.350 -0.001 0.000 0.296 204 T C 0.099 174.839 174.700 0.065 0.000 0.949 204 T CA -0.718 61.408 62.100 0.044 0.000 1.101 204 T CB 0.549 69.439 68.868 0.038 0.000 0.905 204 T HN 0.062 nan 8.240 nan 0.000 0.516 205 V N 3.488 123.457 119.914 0.091 0.000 2.435 205 V HA 0.720 4.839 4.120 -0.001 0.000 0.290 205 V C 0.566 176.780 176.094 0.199 0.000 1.030 205 V CA -0.558 61.836 62.300 0.156 0.000 0.881 205 V CB 1.478 33.398 31.823 0.161 0.000 0.983 205 V HN 1.171 nan 8.190 nan 0.000 0.445 209 N N 1.111 119.578 118.700 -0.389 0.000 2.354 209 N HA 0.673 5.413 4.740 -0.001 0.000 0.287 209 N C -0.975 174.392 175.510 -0.238 0.000 1.016 209 N CA -0.289 52.622 53.050 -0.231 0.000 0.871 209 N CB 2.333 40.725 38.487 -0.158 0.000 1.299 209 N HN 0.709 nan 8.380 nan 0.000 0.482 210 V N 0.655 120.452 119.914 -0.196 0.000 2.667 210 V HA 0.829 4.948 4.120 -0.001 0.000 0.308 210 V C -0.118 175.893 176.094 -0.138 0.000 1.048 210 V CA -0.838 61.349 62.300 -0.187 0.000 0.928 210 V CB 1.660 33.361 31.823 -0.203 0.000 1.004 210 V HN 0.804 nan 8.190 nan 0.000 0.444 211 A N 2.271 125.017 122.820 -0.124 0.000 2.359 211 A HA 0.591 4.910 4.320 -0.001 0.000 0.303 211 A C -0.817 176.732 177.584 -0.058 0.000 1.066 211 A CA -0.503 51.485 52.037 -0.082 0.000 0.730 211 A CB 0.741 19.696 19.000 -0.074 0.000 1.211 211 A HN 0.990 nan 8.150 nan 0.000 0.439 212 H N 4.650 123.630 119.070 -0.150 0.000 2.623 212 H HA 0.285 4.840 4.556 -0.002 0.000 0.299 212 H C -2.189 173.087 175.328 -0.087 0.000 1.052 212 H CA -1.991 53.967 56.048 -0.151 0.000 1.231 212 H CB 1.558 31.239 29.762 -0.134 0.000 1.389 212 H HN 0.355 nan 8.280 nan 0.000 0.469 213 P HA -0.134 nan 4.420 nan 0.000 0.214 213 P C 1.452 178.571 177.300 -0.300 0.000 1.162 213 P CA 1.947 64.920 63.100 -0.211 0.000 0.879 213 P CB 0.110 31.717 31.700 -0.154 0.000 0.786 214 A N -0.356 122.174 122.820 -0.484 0.000 2.067 214 A HA -0.192 4.127 4.320 -0.001 0.000 0.224 214 A C 1.073 178.534 177.584 -0.206 0.000 1.172 214 A CA 2.118 53.941 52.037 -0.358 0.000 0.662 214 A CB -1.420 17.345 19.000 -0.393 0.000 0.814 214 A HN 0.393 nan 8.150 nan 0.000 0.468 215 S N -0.841 114.750 115.700 -0.181 0.000 2.733 215 S HA 0.494 4.963 4.470 -0.001 0.000 0.307 215 S C -0.337 174.263 174.600 0.000 0.000 1.127 215 S CA -0.310 57.900 58.200 0.017 0.000 1.097 215 S CB 1.432 64.734 63.200 0.170 0.000 1.003 215 S HN 0.200 nan 8.310 nan 0.000 0.477 216 S N 3.623 119.313 115.700 -0.018 0.000 2.858 216 S HA 0.165 4.634 4.470 -0.001 0.000 0.328 216 S C 0.129 174.727 174.600 -0.003 0.000 1.149 216 S CA -0.055 58.132 58.200 -0.022 0.000 1.421 216 S CB -0.754 62.432 63.200 -0.023 0.000 1.461 216 S HN 0.782 nan 8.310 nan 0.000 0.587 217 T N 3.964 118.523 114.554 0.008 0.000 2.829 217 T HA 0.509 4.859 4.350 -0.001 0.000 0.280 217 T C -0.244 174.446 174.700 -0.017 0.000 0.999 217 T CA -0.822 61.284 62.100 0.010 0.000 0.983 217 T CB 1.319 70.217 68.868 0.049 0.000 0.968 217 T HN 0.137 nan 8.240 nan 0.000 0.446 218 K N 2.646 123.026 120.400 -0.032 0.000 2.581 218 K HA 0.617 4.936 4.320 -0.001 0.000 0.249 218 K C -1.784 174.782 176.600 -0.057 0.000 0.966 218 K CA -0.471 55.787 56.287 -0.049 0.000 0.811 218 K CB 2.093 34.568 32.500 -0.042 0.000 1.223 218 K HN 0.465 nan 8.250 nan 0.000 0.438 219 V N 2.800 122.667 119.914 -0.078 0.000 2.876 219 V HA 0.523 4.643 4.120 -0.001 0.000 0.312 219 V C -1.107 174.930 176.094 -0.096 0.000 1.085 219 V CA -0.851 61.399 62.300 -0.084 0.000 0.945 219 V CB 2.399 34.160 31.823 -0.104 0.000 1.017 219 V HN 0.675 nan 8.190 nan 0.000 0.428 220 D N 2.940 123.290 120.400 -0.082 0.000 2.787 220 D HA 0.422 5.061 4.640 -0.001 0.000 0.246 220 D C -0.873 175.384 176.300 -0.071 0.000 1.150 220 D CA -0.587 53.362 54.000 -0.086 0.000 0.864 220 D CB 2.478 43.243 40.800 -0.058 0.000 1.481 220 D HN 0.192 nan 8.370 nan 0.000 0.509 221 K N 1.760 122.111 120.400 -0.081 0.000 2.394 221 K HA 0.292 4.612 4.320 -0.001 0.000 0.260 221 K C -0.510 176.086 176.600 -0.006 0.000 0.967 221 K CA -0.864 55.399 56.287 -0.040 0.000 0.855 221 K CB 2.012 34.485 32.500 -0.046 0.000 1.101 221 K HN 0.125 nan 8.250 nan 0.000 0.433 222 K N 3.366 123.776 120.400 0.017 0.000 2.379 222 K HA 0.227 4.546 4.320 -0.001 0.000 0.284 222 K C 0.666 177.303 176.600 0.062 0.000 1.044 222 K CA -0.111 56.201 56.287 0.041 0.000 0.974 222 K CB 0.391 32.913 32.500 0.037 0.000 0.962 222 K HN 0.398 nan 8.250 nan 0.000 0.474 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.117 63.100 0.028 0.000 0.800 227 P CB 0.000 31.713 31.700 0.022 0.000 0.726