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 1s0w_1_B DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAGERGSRGI IAALGPDGKP SRIVVIYTTG SQATMDERNR DATA SEQUENCE QIAEIGASLI KHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.305 175.328 -0.039 0.000 0.993 26 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 26 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 27 P HA -0.166 nan 4.420 nan 0.000 0.218 27 P C 0.982 178.334 177.300 0.086 0.000 1.146 27 P CA 1.118 64.227 63.100 0.015 0.000 0.813 27 P CB 0.548 32.190 31.700 -0.097 0.000 0.778 28 E N -0.399 119.934 120.200 0.222 0.000 2.106 28 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 28 E C 2.069 178.667 176.600 -0.003 0.000 0.984 28 E CA 1.256 57.638 56.400 -0.031 0.000 0.806 28 E CB -1.116 28.294 29.700 -0.483 0.000 0.750 28 E HN 0.283 nan 8.360 nan 0.000 0.458 29 T N 1.895 116.480 114.554 0.051 0.000 2.821 29 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 29 T C 1.869 176.499 174.700 -0.118 0.000 1.046 29 T CA 0.705 62.805 62.100 0.001 0.000 1.139 29 T CB -0.208 68.707 68.868 0.078 0.000 0.871 29 T HN 0.023 nan 8.240 nan 0.000 0.454 30 L N 1.387 122.573 121.223 -0.061 0.000 2.093 30 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 30 L C 2.359 179.108 176.870 -0.201 0.000 1.085 30 L CA 1.327 56.090 54.840 -0.128 0.000 0.755 30 L CB -0.667 41.371 42.059 -0.036 0.000 0.904 30 L HN 0.065 nan 8.230 nan 0.000 0.435 31 V N -0.192 119.647 119.914 -0.125 0.000 2.295 31 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 31 V C 2.662 178.666 176.094 -0.150 0.000 1.049 31 V CA 1.988 64.215 62.300 -0.121 0.000 1.024 31 V CB -0.736 31.047 31.823 -0.066 0.000 0.648 31 V HN 0.452 nan 8.190 nan 0.000 0.447 32 K N 0.502 120.818 120.400 -0.140 0.000 2.057 32 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 32 K C 1.848 178.324 176.600 -0.206 0.000 1.049 32 K CA 1.724 57.925 56.287 -0.145 0.000 0.931 32 K CB -0.800 31.626 32.500 -0.124 0.000 0.714 32 K HN 0.294 nan 8.250 nan 0.000 0.440 33 V N 1.320 121.051 119.914 -0.305 0.000 2.295 33 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 33 V C 2.108 177.968 176.094 -0.391 0.000 1.049 33 V CA 2.110 64.189 62.300 -0.368 0.000 1.024 33 V CB -0.420 31.109 31.823 -0.489 0.000 0.648 33 V HN 0.354 nan 8.190 nan 0.000 0.447 34 K N -0.209 119.877 120.400 -0.522 0.000 2.148 34 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 34 K C 1.925 178.414 176.600 -0.184 0.000 1.050 34 K CA 1.519 57.527 56.287 -0.465 0.000 0.942 34 K CB -0.299 31.956 32.500 -0.408 0.000 0.724 34 K HN 0.422 nan 8.250 nan 0.000 0.446 35 D N 1.192 121.497 120.400 -0.158 0.000 2.097 35 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 35 D C 1.796 178.060 176.300 -0.060 0.000 0.989 35 D CA 1.358 55.306 54.000 -0.087 0.000 0.827 35 D CB -0.039 40.711 40.800 -0.083 0.000 0.966 35 D HN 0.141 nan 8.370 nan 0.000 0.456 36 A N 0.553 123.328 122.820 -0.075 0.000 2.024 36 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 36 A C 2.099 179.687 177.584 0.007 0.000 1.164 36 A CA 1.532 53.546 52.037 -0.037 0.000 0.643 36 A CB -0.573 18.397 19.000 -0.050 0.000 0.806 36 A HN 0.341 nan 8.150 nan 0.000 0.451 37 E N -0.340 119.874 120.200 0.023 0.000 2.106 37 E HA -0.179 4.171 4.350 -0.000 0.000 0.192 37 E C 1.272 177.907 176.600 0.058 0.000 0.984 37 E CA 1.233 57.682 56.400 0.082 0.000 0.806 37 E CB -0.152 29.636 29.700 0.147 0.000 0.750 37 E HN 0.578 nan 8.360 nan 0.000 0.458 38 D N 0.369 120.788 120.400 0.030 0.000 2.123 38 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 38 D C 2.071 178.382 176.300 0.018 0.000 0.976 38 D CA 0.724 54.739 54.000 0.024 0.000 0.831 38 D CB -0.194 40.612 40.800 0.010 0.000 0.974 38 D HN 0.073 nan 8.370 nan 0.000 0.469 39 Q N -0.082 119.723 119.800 0.008 0.000 2.061 39 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 39 Q C 2.071 178.080 176.000 0.015 0.000 0.984 39 Q CA 0.898 56.705 55.803 0.006 0.000 0.846 39 Q CB -0.283 28.452 28.738 -0.004 0.000 0.902 39 Q HN 0.283 nan 8.270 nan 0.000 0.421 40 L N -1.098 120.140 121.223 0.025 0.000 2.375 40 L HA 0.173 4.513 4.340 -0.000 0.000 0.215 40 L C 1.182 178.077 176.870 0.042 0.000 1.108 40 L CA 1.174 56.035 54.840 0.034 0.000 0.830 40 L CB -0.593 41.493 42.059 0.045 0.000 0.959 40 L HN 0.412 nan 8.230 nan 0.000 0.457 41 G N -0.323 108.505 108.800 0.046 0.000 2.272 41 G HA2 0.018 3.978 3.960 -0.000 0.000 0.280 41 G HA3 0.018 3.978 3.960 -0.000 0.000 0.280 41 G C 0.235 175.171 174.900 0.060 0.000 1.067 41 G CA 0.458 45.586 45.100 0.047 0.000 0.902 41 G HN 0.730 nan 8.290 nan 0.000 0.500 42 A N -1.033 121.837 122.820 0.083 0.000 2.602 42 A HA 0.894 5.214 4.320 -0.000 0.000 0.290 42 A C 0.063 177.741 177.584 0.157 0.000 1.114 42 A CA -0.712 51.388 52.037 0.106 0.000 0.683 42 A CB 0.949 20.014 19.000 0.108 0.000 1.281 42 A HN 0.572 nan 8.150 nan 0.000 0.416 43 R N -0.282 120.332 120.500 0.189 0.000 2.543 43 R HA 0.510 4.850 4.340 -0.000 0.000 0.277 43 R C -1.041 175.525 176.300 0.443 0.000 1.074 43 R CA -0.124 56.149 56.100 0.289 0.000 1.076 43 R CB 0.892 31.311 30.300 0.199 0.000 0.993 43 R HN 0.372 nan 8.270 nan 0.000 0.459 44 V N 1.611 121.803 119.914 0.463 0.000 2.588 44 V HA 0.520 4.640 4.120 -0.000 0.000 0.304 44 V C 0.250 176.546 176.094 0.337 0.000 1.042 44 V CA -0.833 61.673 62.300 0.343 0.000 0.877 44 V CB 2.087 34.072 31.823 0.271 0.000 0.996 44 V HN 0.956 nan 8.190 nan 0.000 0.425 45 G N 2.587 111.296 108.800 -0.151 0.000 2.416 45 G HA2 0.657 4.617 3.960 -0.000 0.000 0.329 45 G HA3 0.657 4.617 3.960 -0.000 0.000 0.329 45 G C -1.936 173.023 174.900 0.098 0.000 1.173 45 G CA -0.471 44.518 45.100 -0.184 0.000 0.929 45 G HN 0.617 nan 8.290 nan 0.000 0.475 46 Y N 1.674 122.017 120.300 0.071 0.000 2.519 46 Y HA 0.651 5.201 4.550 -0.000 0.000 0.336 46 Y C -1.575 174.373 175.900 0.080 0.000 1.089 46 Y CA -1.506 56.635 58.100 0.069 0.000 1.025 46 Y CB 1.790 40.319 38.460 0.116 0.000 1.318 46 Y HN 0.417 nan 8.280 nan 0.000 0.452 47 I N 5.069 125.244 120.570 -0.660 0.000 2.610 47 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 47 I C -1.183 174.541 176.117 -0.655 0.000 1.163 47 I CA -0.652 60.342 61.300 -0.510 0.000 1.044 47 I CB 2.170 40.056 38.000 -0.190 0.000 1.251 47 I HN 0.736 nan 8.210 nan 0.000 0.424 48 E N 5.655 125.557 120.200 -0.496 0.000 2.165 48 E HA 0.555 4.905 4.350 -0.000 0.000 0.266 48 E C -1.814 174.686 176.600 -0.168 0.000 0.889 48 E CA -0.700 55.519 56.400 -0.303 0.000 0.756 48 E CB 2.248 31.829 29.700 -0.198 0.000 1.131 48 E HN 0.366 nan 8.360 nan 0.000 0.411 49 L N 4.592 125.745 121.223 -0.117 0.000 2.381 49 L HA 0.276 4.616 4.340 -0.000 0.000 0.274 49 L C -0.694 176.140 176.870 -0.061 0.000 0.988 49 L CA -0.515 54.279 54.840 -0.076 0.000 0.824 49 L CB 1.761 43.791 42.059 -0.050 0.000 1.263 49 L HN 0.508 nan 8.230 nan 0.000 0.410 50 D N 3.683 124.043 120.400 -0.066 0.000 2.382 50 D HA -0.046 4.594 4.640 -0.000 0.000 0.259 50 D C 1.093 177.380 176.300 -0.021 0.000 1.224 50 D CA -0.103 53.863 54.000 -0.057 0.000 0.894 50 D CB 1.162 41.926 40.800 -0.060 0.000 1.127 50 D HN 0.636 nan 8.370 nan 0.000 0.487 51 L N 5.658 126.883 121.223 0.004 0.000 2.042 51 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 51 L C 1.932 178.806 176.870 0.005 0.000 1.076 51 L CA 1.780 56.631 54.840 0.017 0.000 0.749 51 L CB -0.659 41.425 42.059 0.041 0.000 0.893 51 L HN 0.582 nan 8.230 nan 0.000 0.432 52 N N -1.483 117.218 118.700 0.001 0.000 2.062 52 N HA -0.208 4.532 4.740 -0.000 0.000 0.191 52 N C 1.890 177.395 175.510 -0.008 0.000 1.042 52 N CA 1.478 54.525 53.050 -0.005 0.000 0.845 52 N CB -0.046 38.438 38.487 -0.006 0.000 1.024 52 N HN 0.537 nan 8.380 nan 0.000 0.424 53 S N -0.932 114.760 115.700 -0.013 0.000 2.414 53 S HA 0.133 4.603 4.470 -0.000 0.000 0.227 53 S C 1.541 176.134 174.600 -0.013 0.000 1.022 53 S CA 0.990 59.182 58.200 -0.014 0.000 0.958 53 S CB -0.024 63.165 63.200 -0.018 0.000 0.797 53 S HN 0.599 nan 8.310 nan 0.000 0.493 54 G N 1.030 109.822 108.800 -0.014 0.000 2.136 54 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 54 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 54 G C -0.120 174.770 174.900 -0.017 0.000 0.989 54 G CA 0.257 45.350 45.100 -0.012 0.000 0.682 54 G HN 0.610 nan 8.290 nan 0.000 0.522 55 K N -0.146 120.241 120.400 -0.023 0.000 2.118 55 K HA 0.594 4.914 4.320 -0.000 0.000 0.267 55 K C 0.681 177.260 176.600 -0.035 0.000 0.991 55 K CA -0.819 55.453 56.287 -0.025 0.000 0.916 55 K CB 1.376 33.861 32.500 -0.026 0.000 1.041 55 K HN 0.216 nan 8.250 nan 0.000 0.455 56 I N 4.404 124.955 120.570 -0.030 0.000 2.452 56 I HA -0.057 4.113 4.170 -0.000 0.000 0.287 56 I C 1.160 177.253 176.117 -0.040 0.000 1.079 56 I CA 0.087 61.364 61.300 -0.038 0.000 1.387 56 I CB 0.409 38.395 38.000 -0.023 0.000 1.404 56 I HN 0.512 nan 8.210 nan 0.000 0.522 57 L N 4.573 125.761 121.223 -0.058 0.000 2.354 57 L HA 0.203 4.543 4.340 -0.000 0.000 0.212 57 L C 0.492 177.351 176.870 -0.019 0.000 1.091 57 L CA 0.636 55.444 54.840 -0.053 0.000 0.828 57 L CB -0.045 41.960 42.059 -0.090 0.000 0.973 57 L HN 0.579 nan 8.230 nan 0.000 0.461 58 E N -0.351 119.843 120.200 -0.010 0.000 2.375 58 E HA 0.454 4.804 4.350 -0.000 0.000 0.280 58 E C -1.352 175.278 176.600 0.052 0.000 0.972 58 E CA -0.437 56.003 56.400 0.067 0.000 0.782 58 E CB 1.927 31.733 29.700 0.176 0.000 1.229 58 E HN 0.036 nan 8.360 nan 0.000 0.439 59 S N 1.835 117.629 115.700 0.156 0.000 2.552 59 S HA 0.800 5.270 4.470 -0.000 0.000 0.272 59 S C -1.659 173.153 174.600 0.352 0.000 1.150 59 S CA -0.884 57.426 58.200 0.183 0.000 0.849 59 S CB 0.986 64.234 63.200 0.081 0.000 1.113 59 S HN 0.444 nan 8.310 nan 0.000 0.458 60 F N 2.080 122.134 119.950 0.173 0.000 2.588 60 F HA 0.603 5.130 4.527 -0.000 0.000 0.318 60 F C 0.162 176.063 175.800 0.169 0.000 1.155 60 F CA -0.574 57.524 58.000 0.164 0.000 0.967 60 F CB 1.675 40.785 39.000 0.182 0.000 1.236 60 F HN 0.930 nan 8.300 nan 0.000 0.455 61 R N 4.044 124.331 120.500 -0.356 0.000 3.251 61 R HA -0.150 4.190 4.340 -0.000 0.000 0.249 61 R C -2.192 174.146 176.300 0.064 0.000 0.949 61 R CA 0.662 56.650 56.100 -0.188 0.000 0.645 61 R CB -1.172 29.034 30.300 -0.157 0.000 1.065 61 R HN 0.501 nan 8.270 nan 0.000 0.452 62 P HA -0.129 nan 4.420 nan 0.000 0.222 62 P C 0.338 177.688 177.300 0.083 0.000 1.153 62 P CA 1.165 64.312 63.100 0.079 0.000 0.798 62 P CB 0.315 32.046 31.700 0.052 0.000 0.796 63 E N 0.104 120.336 120.200 0.054 0.000 2.451 63 E HA 0.156 4.506 4.350 -0.000 0.000 0.194 63 E C 0.176 176.794 176.600 0.030 0.000 1.027 63 E CA 0.052 56.475 56.400 0.039 0.000 0.914 63 E CB 0.359 30.067 29.700 0.012 0.000 1.054 63 E HN 0.513 nan 8.360 nan 0.000 0.461 64 E N 1.093 121.334 120.200 0.069 0.000 2.231 64 E HA 0.317 4.667 4.350 -0.000 0.000 0.277 64 E C -0.109 176.481 176.600 -0.016 0.000 0.999 64 E CA -0.561 55.824 56.400 -0.024 0.000 0.827 64 E CB 1.593 31.236 29.700 -0.095 0.000 1.101 64 E HN -0.123 nan 8.360 nan 0.000 0.393 65 R N 2.048 122.433 120.500 -0.190 0.000 2.390 65 R HA 0.375 4.715 4.340 -0.000 0.000 0.291 65 R C -0.805 175.249 176.300 -0.409 0.000 1.070 65 R CA 0.036 56.036 56.100 -0.166 0.000 1.014 65 R CB 0.461 30.677 30.300 -0.139 0.000 1.007 65 R HN 0.323 nan 8.270 nan 0.000 0.466 66 F N 2.361 122.204 119.950 -0.179 0.000 2.599 66 F HA 0.385 4.912 4.527 -0.000 0.000 0.311 66 F C -2.087 173.532 175.800 -0.302 0.000 1.076 66 F CA -2.937 54.933 58.000 -0.218 0.000 0.937 66 F CB 1.797 40.636 39.000 -0.268 0.000 1.282 66 F HN 0.305 nan 8.300 nan 0.000 0.460 67 P HA 0.229 nan 4.420 nan 0.000 0.271 67 P C 0.435 177.680 177.300 -0.091 0.000 1.216 67 P CA 0.064 63.142 63.100 -0.037 0.000 0.771 67 P CB 0.643 32.362 31.700 0.033 0.000 0.864 68 M N 2.054 121.620 119.600 -0.057 0.000 2.200 68 M HA -0.065 4.415 4.480 -0.000 0.000 0.265 68 M C 0.940 177.391 176.300 0.253 0.000 1.066 68 M CA 1.440 56.785 55.300 0.074 0.000 1.127 68 M CB -0.412 32.268 32.600 0.132 0.000 1.379 68 M HN 0.448 nan 8.290 nan 0.000 0.420 69 M N -1.639 118.077 119.600 0.194 0.000 7.319 69 M HA -0.342 4.138 4.480 -0.000 0.000 0.114 69 M C 1.063 177.570 176.300 0.345 0.000 0.480 69 M CA 1.028 56.460 55.300 0.221 0.000 1.311 69 M CB -1.354 31.359 32.600 0.187 0.000 0.421 69 M HN 0.019 nan 8.290 nan 0.000 0.204 70 S N -0.090 115.749 115.700 0.233 0.000 2.507 70 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 70 S C 1.575 176.205 174.600 0.049 0.000 0.988 70 S CA 1.580 59.864 58.200 0.139 0.000 0.944 70 S CB -0.702 62.527 63.200 0.049 0.000 0.762 70 S HN 0.782 nan 8.310 nan 0.000 0.526 71 T N 0.308 114.955 114.554 0.156 0.000 2.977 71 T HA -0.129 4.221 4.350 -0.000 0.000 0.271 71 T C 1.537 176.308 174.700 0.118 0.000 1.105 71 T CA 0.955 63.131 62.100 0.127 0.000 1.116 71 T CB -0.798 68.204 68.868 0.223 0.000 0.878 71 T HN 0.577 nan 8.240 nan 0.000 0.509 72 F N 1.888 121.886 119.950 0.080 0.000 2.365 72 F HA 0.276 4.803 4.527 -0.000 0.000 0.300 72 F C 1.869 177.683 175.800 0.023 0.000 1.090 72 F CA 0.242 58.272 58.000 0.049 0.000 1.408 72 F CB -0.488 38.523 39.000 0.019 0.000 1.060 72 F HN 0.027 nan 8.300 nan 0.000 0.534 73 K N 0.696 120.531 120.400 -0.943 0.000 2.280 73 K HA -0.059 4.261 4.320 -0.000 0.000 0.202 73 K C 1.961 178.360 176.600 -0.336 0.000 1.047 73 K CA 1.125 56.904 56.287 -0.846 0.000 0.942 73 K CB -0.233 31.860 32.500 -0.680 0.000 0.739 73 K HN 0.308 nan 8.250 nan 0.000 0.457 74 V N 1.366 121.184 119.914 -0.160 0.000 2.488 74 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 74 V C 1.981 178.091 176.094 0.026 0.000 1.046 74 V CA 1.344 63.629 62.300 -0.026 0.000 1.053 74 V CB -0.297 31.546 31.823 0.033 0.000 0.679 74 V HN 0.276 nan 8.190 nan 0.000 0.458 75 L N -0.703 120.553 121.223 0.054 0.000 2.109 75 L HA -0.116 4.223 4.340 -0.000 0.000 0.207 75 L C 2.473 179.391 176.870 0.079 0.000 1.086 75 L CA 1.006 55.926 54.840 0.133 0.000 0.760 75 L CB -0.710 41.468 42.059 0.198 0.000 0.910 75 L HN 0.346 nan 8.230 nan 0.000 0.437 76 L N 0.192 121.430 121.223 0.025 0.000 1.989 76 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 76 L C 2.484 179.294 176.870 -0.101 0.000 1.071 76 L CA 1.914 56.737 54.840 -0.028 0.000 0.749 76 L CB -0.807 41.214 42.059 -0.064 0.000 0.890 76 L HN 0.228 nan 8.230 nan 0.000 0.431 77 c N 0.319 118.861 118.600 -0.097 0.000 2.432 77 c HA 0.018 4.588 4.570 -0.000 0.000 0.280 77 c C 2.754 176.849 174.090 0.010 0.000 1.353 77 c CA 0.417 56.713 56.329 -0.055 0.000 1.766 77 c CB -1.985 40.486 42.510 -0.064 0.000 1.924 77 c HN 0.793 nan 8.230 nan 0.000 0.509 78 G N 0.509 109.316 108.800 0.010 0.000 2.418 78 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.217 78 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.217 78 G C 1.847 176.622 174.900 -0.207 0.000 1.158 78 G CA 0.967 46.089 45.100 0.036 0.000 0.771 78 G HN 0.594 nan 8.290 nan 0.000 0.545 79 A N -0.097 122.405 122.820 -0.530 0.000 1.968 79 A HA 0.208 4.528 4.320 -0.000 0.000 0.217 79 A C 2.533 179.822 177.584 -0.491 0.000 1.169 79 A CA 1.493 52.874 52.037 -1.092 0.000 0.638 79 A CB -0.333 18.061 19.000 -1.010 0.000 0.812 79 A HN 0.233 nan 8.150 nan 0.000 0.446 80 V N -0.047 119.718 119.914 -0.249 0.000 2.453 80 V HA -0.191 3.929 4.120 -0.000 0.000 0.247 80 V C 2.492 178.553 176.094 -0.056 0.000 1.048 80 V CA 1.705 63.933 62.300 -0.120 0.000 1.049 80 V CB -0.607 31.175 31.823 -0.067 0.000 0.672 80 V HN 0.569 nan 8.190 nan 0.000 0.457 81 L N -0.161 121.051 121.223 -0.018 0.000 2.093 81 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 81 L C 2.698 179.569 176.870 0.003 0.000 1.085 81 L CA 1.687 56.545 54.840 0.031 0.000 0.755 81 L CB -0.606 41.495 42.059 0.071 0.000 0.904 81 L HN 0.391 nan 8.230 nan 0.000 0.435 82 S N -0.127 115.549 115.700 -0.040 0.000 2.368 82 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 82 S C 2.212 176.815 174.600 0.005 0.000 1.030 82 S CA 1.086 59.294 58.200 0.014 0.000 0.999 82 S CB -0.066 63.152 63.200 0.031 0.000 0.844 82 S HN 0.311 nan 8.310 nan 0.000 0.459 83 R N 0.302 120.777 120.500 -0.042 0.000 2.073 83 R HA -0.028 4.312 4.340 -0.000 0.000 0.234 83 R C 2.331 178.633 176.300 0.003 0.000 1.134 83 R CA 1.485 57.574 56.100 -0.018 0.000 0.952 83 R CB -1.108 29.169 30.300 -0.039 0.000 0.850 83 R HN 0.378 nan 8.270 nan 0.000 0.433 84 V N 2.006 121.923 119.914 0.005 0.000 2.287 84 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 84 V C 1.760 177.864 176.094 0.018 0.000 1.053 84 V CA 2.047 64.357 62.300 0.017 0.000 1.027 84 V CB -0.515 31.325 31.823 0.027 0.000 0.646 84 V HN 0.231 nan 8.190 nan 0.000 0.447 85 D N 0.437 120.849 120.400 0.020 0.000 2.133 85 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 85 D C 1.985 178.300 176.300 0.025 0.000 0.997 85 D CA 1.756 55.770 54.000 0.023 0.000 0.840 85 D CB -0.288 40.532 40.800 0.034 0.000 0.947 85 D HN 0.484 nan 8.370 nan 0.000 0.452 86 A N -0.551 122.286 122.820 0.028 0.000 2.238 86 A HA 0.388 4.708 4.320 -0.000 0.000 0.208 86 A C 1.684 179.282 177.584 0.023 0.000 1.177 86 A CA 1.045 53.099 52.037 0.029 0.000 0.804 86 A CB -0.335 18.686 19.000 0.036 0.000 0.823 86 A HN 0.262 nan 8.150 nan 0.000 0.482 87 G N -0.864 107.948 108.800 0.020 0.000 2.160 87 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 87 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 87 G C 0.532 175.442 174.900 0.018 0.000 1.008 87 G CA 0.653 45.764 45.100 0.018 0.000 0.724 87 G HN 0.629 nan 8.290 nan 0.000 0.514 88 Q N -0.942 118.869 119.800 0.017 0.000 2.356 88 Q HA 0.356 4.696 4.340 -0.000 0.000 0.205 88 Q C 0.795 176.804 176.000 0.014 0.000 0.901 88 Q CA 0.990 56.802 55.803 0.016 0.000 0.938 88 Q CB 0.724 29.472 28.738 0.016 0.000 1.081 88 Q HN 0.591 nan 8.270 nan 0.000 0.517 89 E N 0.189 120.397 120.200 0.014 0.000 2.413 89 E HA 0.278 4.628 4.350 -0.000 0.000 0.277 89 E C -1.782 174.830 176.600 0.019 0.000 0.958 89 E CA -0.565 55.844 56.400 0.014 0.000 0.779 89 E CB 1.470 31.174 29.700 0.007 0.000 1.278 89 E HN -0.178 nan 8.360 nan 0.000 0.456 90 Q N 1.996 121.809 119.800 0.022 0.000 2.304 90 Q HA 0.426 4.766 4.340 -0.000 0.000 0.270 90 Q C 0.229 176.250 176.000 0.034 0.000 1.035 90 Q CA -0.330 55.488 55.803 0.026 0.000 0.781 90 Q CB 1.879 30.631 28.738 0.023 0.000 1.261 90 Q HN 0.661 nan 8.270 nan 0.000 0.444 91 L N 0.585 121.836 121.223 0.047 0.000 2.079 91 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 91 L C 1.566 178.467 176.870 0.051 0.000 1.081 91 L CA 1.719 56.602 54.840 0.071 0.000 0.752 91 L CB -0.077 42.034 42.059 0.086 0.000 0.896 91 L HN 0.919 nan 8.230 nan 0.000 0.433 92 G N -1.110 107.711 108.800 0.034 0.000 3.088 92 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.212 92 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.212 92 G C 0.730 175.639 174.900 0.015 0.000 1.173 92 G CA -0.402 44.712 45.100 0.023 0.000 0.779 92 G HN 0.019 nan 8.290 nan 0.000 0.540 93 R N 1.146 121.655 120.500 0.015 0.000 2.316 93 R HA 0.193 4.533 4.340 -0.000 0.000 0.314 93 R C -0.135 176.162 176.300 -0.006 0.000 1.069 93 R CA -0.468 55.640 56.100 0.014 0.000 0.959 93 R CB 0.433 30.745 30.300 0.019 0.000 0.987 93 R HN 0.191 nan 8.270 nan 0.000 0.446 94 R N 4.769 125.261 120.500 -0.013 0.000 2.308 94 R HA 0.265 4.604 4.340 -0.000 0.000 0.305 94 R C -0.458 175.776 176.300 -0.109 0.000 1.053 94 R CA -0.272 55.775 56.100 -0.088 0.000 0.957 94 R CB 0.571 30.804 30.300 -0.112 0.000 1.022 94 R HN 0.533 nan 8.270 nan 0.000 0.461 95 I N 4.408 124.894 120.570 -0.140 0.000 2.377 95 I HA 0.245 4.415 4.170 -0.000 0.000 0.293 95 I C -0.168 175.884 176.117 -0.109 0.000 0.987 95 I CA -0.751 60.522 61.300 -0.045 0.000 1.185 95 I CB 1.494 39.511 38.000 0.028 0.000 1.341 95 I HN 0.527 nan 8.210 nan 0.000 0.455 96 H N 6.589 125.734 119.070 0.125 0.000 2.504 96 H HA 0.365 4.921 4.556 -0.000 0.000 0.322 96 H C -1.027 174.370 175.328 0.116 0.000 1.055 96 H CA -0.298 55.782 56.048 0.055 0.000 1.231 96 H CB 1.307 31.061 29.762 -0.012 0.000 1.417 96 H HN 0.493 nan 8.280 nan 0.000 0.472 97 Y N 0.380 120.729 120.300 0.081 0.000 2.833 97 Y HA 0.692 5.242 4.550 -0.000 0.000 0.319 97 Y C -0.022 175.907 175.900 0.047 0.000 1.254 97 Y CA -1.280 56.850 58.100 0.050 0.000 1.138 97 Y CB 0.732 39.205 38.460 0.022 0.000 1.352 97 Y HN 0.531 nan 8.280 nan 0.000 0.546 98 S N -1.555 114.233 115.700 0.147 0.000 2.819 98 S HA 0.273 4.742 4.470 -0.000 0.000 0.299 98 S C 0.218 174.881 174.600 0.104 0.000 1.192 98 S CA -0.822 57.402 58.200 0.040 0.000 0.847 98 S CB 1.580 64.790 63.200 0.017 0.000 1.224 98 S HN 0.585 nan 8.310 nan 0.000 0.537 99 Q N 1.233 121.062 119.800 0.049 0.000 2.118 99 Q HA -0.190 4.150 4.340 -0.000 0.000 0.211 99 Q C 1.853 177.883 176.000 0.050 0.000 0.998 99 Q CA 2.501 58.332 55.803 0.048 0.000 0.872 99 Q CB -0.769 27.981 28.738 0.021 0.000 0.925 99 Q HN 0.770 nan 8.270 nan 0.000 0.414 100 N N 0.053 118.776 118.700 0.037 0.000 2.258 100 N HA -0.167 4.573 4.740 -0.000 0.000 0.187 100 N C 0.698 176.220 175.510 0.019 0.000 1.012 100 N CA 1.498 54.559 53.050 0.019 0.000 0.870 100 N CB -0.074 38.416 38.487 0.005 0.000 0.977 100 N HN 0.263 nan 8.380 nan 0.000 0.434 101 D N -0.288 120.147 120.400 0.057 0.000 2.277 101 D HA -0.027 4.613 4.640 -0.000 0.000 0.208 101 D C 0.171 176.490 176.300 0.032 0.000 0.962 101 D CA 0.234 54.260 54.000 0.043 0.000 0.865 101 D CB 0.087 40.944 40.800 0.095 0.000 0.939 101 D HN 0.339 nan 8.370 nan 0.000 0.510 102 L N 1.965 123.223 121.223 0.059 0.000 2.462 102 L HA 0.096 4.436 4.340 -0.000 0.000 0.272 102 L C 0.539 177.425 176.870 0.027 0.000 1.166 102 L CA -0.303 54.563 54.840 0.043 0.000 0.880 102 L CB 0.704 42.800 42.059 0.061 0.000 1.142 102 L HN -0.164 nan 8.230 nan 0.000 0.473 103 V N 0.191 120.121 119.914 0.027 0.000 3.113 103 V HA 0.499 4.619 4.120 -0.000 0.000 0.316 103 V C -0.105 176.021 176.094 0.053 0.000 1.125 103 V CA -1.128 61.197 62.300 0.041 0.000 1.026 103 V CB 1.757 33.615 31.823 0.058 0.000 1.080 103 V HN 0.859 nan 8.190 nan 0.000 0.444 104 E N 1.111 121.354 120.200 0.072 0.000 2.467 104 E HA 0.017 4.367 4.350 -0.000 0.000 0.264 104 E C -0.411 176.287 176.600 0.162 0.000 1.020 104 E CA 0.001 56.460 56.400 0.099 0.000 0.945 104 E CB 0.002 29.762 29.700 0.101 0.000 0.942 104 E HN 1.333 nan 8.360 nan 0.000 0.449 105 Y N 1.754 122.068 120.300 0.023 0.000 2.944 105 Y HA -0.247 4.303 4.550 -0.000 0.000 0.136 105 Y C -1.210 174.700 175.900 0.016 0.000 1.830 105 Y CA 1.035 59.146 58.100 0.020 0.000 0.957 105 Y CB -1.323 37.150 38.460 0.022 0.000 1.558 105 Y HN 0.528 nan 8.280 nan 0.000 0.345 106 S N 5.191 120.682 115.700 -0.349 0.000 2.526 106 S HA 0.193 4.663 4.470 -0.000 0.000 0.220 106 S C -1.207 173.229 174.600 -0.274 0.000 1.159 106 S CA -0.063 57.965 58.200 -0.286 0.000 1.196 106 S CB 1.024 64.159 63.200 -0.108 0.000 1.225 106 S HN 0.527 nan 8.310 nan 0.000 0.432 107 P HA -0.138 nan 4.420 nan 0.000 0.215 107 P C 1.393 178.607 177.300 -0.145 0.000 1.157 107 P CA 1.203 64.151 63.100 -0.254 0.000 0.874 107 P CB 0.064 31.585 31.700 -0.297 0.000 0.790 108 V N 0.598 120.434 119.914 -0.131 0.000 2.346 108 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 108 V C 2.940 179.074 176.094 0.066 0.000 1.037 108 V CA 2.661 64.949 62.300 -0.021 0.000 1.029 108 V CB -2.127 29.697 31.823 0.002 0.000 0.663 108 V HN 0.273 nan 8.190 nan 0.000 0.454 109 T N -1.815 112.751 114.554 0.020 0.000 2.867 109 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 109 T C 1.789 176.607 174.700 0.196 0.000 1.057 109 T CA 1.453 63.617 62.100 0.106 0.000 1.136 109 T CB -0.271 68.541 68.868 -0.093 0.000 0.874 109 T HN 0.441 nan 8.240 nan 0.000 0.466 110 E N 1.663 121.901 120.200 0.062 0.000 2.072 110 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 110 E C 2.272 178.881 176.600 0.014 0.000 0.985 110 E CA 0.991 57.420 56.400 0.049 0.000 0.801 110 E CB -0.302 29.391 29.700 -0.011 0.000 0.750 110 E HN 0.411 nan 8.360 nan 0.000 0.452 111 K N 0.446 120.816 120.400 -0.050 0.000 2.147 111 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 111 K C 1.020 177.495 176.600 -0.209 0.000 1.049 111 K CA 1.322 57.513 56.287 -0.159 0.000 0.936 111 K CB -0.337 32.006 32.500 -0.262 0.000 0.722 111 K HN 0.295 nan 8.250 nan 0.000 0.446 112 H N -0.100 118.999 119.070 0.049 0.000 2.517 112 H HA 0.058 4.614 4.556 -0.000 0.000 0.282 112 H C 1.199 176.513 175.328 -0.023 0.000 1.023 112 H CA -0.185 55.889 56.048 0.044 0.000 1.169 112 H CB 0.502 30.320 29.762 0.093 0.000 1.454 112 H HN 0.026 nan 8.280 nan 0.000 0.556 113 L N 1.222 122.473 121.223 0.047 0.000 2.054 113 L HA -0.274 4.066 4.340 -0.000 0.000 0.220 113 L C 2.120 178.821 176.870 -0.282 0.000 1.081 113 L CA 2.512 57.259 54.840 -0.155 0.000 0.780 113 L CB -0.764 41.267 42.059 -0.047 0.000 0.893 113 L HN 0.423 nan 8.230 nan 0.000 0.438 114 T N -5.746 108.737 114.554 -0.118 0.000 3.040 114 T HA 0.088 4.438 4.350 -0.000 0.000 0.250 114 T C 1.183 175.872 174.700 -0.019 0.000 1.058 114 T CA 0.383 62.433 62.100 -0.083 0.000 0.988 114 T CB -0.320 68.522 68.868 -0.043 0.000 0.993 114 T HN 0.367 nan 8.240 nan 0.000 0.519 115 D N 1.634 122.042 120.400 0.014 0.000 2.354 115 D HA 0.283 4.923 4.640 -0.000 0.000 0.209 115 D C 1.413 177.709 176.300 -0.007 0.000 1.015 115 D CA 0.747 54.786 54.000 0.066 0.000 0.867 115 D CB -0.016 40.890 40.800 0.177 0.000 0.933 115 D HN 0.657 nan 8.370 nan 0.000 0.520 116 G N 1.003 109.739 108.800 -0.107 0.000 2.888 116 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.441 116 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.441 116 G C -0.531 174.308 174.900 -0.103 0.000 1.461 116 G CA -0.309 44.650 45.100 -0.234 0.000 0.897 116 G HN 0.138 nan 8.290 nan 0.000 0.547 117 M N 0.392 119.955 119.600 -0.061 0.000 2.470 117 M HA 0.475 4.955 4.480 -0.000 0.000 0.285 117 M C 0.550 176.779 176.300 -0.117 0.000 1.213 117 M CA -0.396 54.830 55.300 -0.123 0.000 0.901 117 M CB 2.734 35.288 32.600 -0.077 0.000 1.718 117 M HN 1.119 nan 8.290 nan 0.000 0.469 118 T N -1.242 113.242 114.554 -0.116 0.000 2.882 118 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 118 T C 1.054 175.717 174.700 -0.061 0.000 1.014 118 T CA -0.881 61.177 62.100 -0.070 0.000 1.049 118 T CB 1.004 69.848 68.868 -0.039 0.000 1.001 118 T HN 0.409 nan 8.240 nan 0.000 0.525 119 V N 1.515 121.409 119.914 -0.033 0.000 2.392 119 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 119 V C 2.985 179.061 176.094 -0.030 0.000 1.059 119 V CA 2.290 64.569 62.300 -0.034 0.000 1.051 119 V CB -1.053 30.771 31.823 0.001 0.000 0.658 119 V HN 0.958 nan 8.190 nan 0.000 0.455 120 R N 0.185 120.713 120.500 0.047 0.000 2.073 120 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 120 R C 2.291 178.606 176.300 0.024 0.000 1.134 120 R CA 2.101 58.301 56.100 0.168 0.000 0.952 120 R CB -0.246 30.178 30.300 0.207 0.000 0.850 120 R HN 0.631 nan 8.270 nan 0.000 0.433 121 E N 0.424 120.602 120.200 -0.035 0.000 2.110 121 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 121 E C 2.133 178.622 176.600 -0.185 0.000 0.988 121 E CA 1.232 57.574 56.400 -0.096 0.000 0.804 121 E CB -0.075 29.549 29.700 -0.126 0.000 0.745 121 E HN 0.382 nan 8.360 nan 0.000 0.458 122 L N 0.192 121.295 121.223 -0.200 0.000 2.056 122 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 122 L C 2.586 179.241 176.870 -0.359 0.000 1.078 122 L CA 0.749 55.447 54.840 -0.236 0.000 0.749 122 L CB -0.325 41.618 42.059 -0.193 0.000 0.901 122 L HN 0.288 nan 8.230 nan 0.000 0.433 123 c N -1.350 116.931 118.600 -0.532 0.000 2.440 123 c HA -0.146 4.424 4.570 -0.000 0.000 0.278 123 c C 3.352 176.789 174.090 -1.089 0.000 1.295 123 c CA 1.256 57.047 56.329 -0.897 0.000 1.738 123 c CB -0.493 41.148 42.510 -1.448 0.000 1.987 123 c HN 0.579 nan 8.230 nan 0.000 0.492 124 S N 0.645 115.735 115.700 -1.016 0.000 2.368 124 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 124 S C 2.015 176.409 174.600 -0.343 0.000 1.030 124 S CA 1.729 59.523 58.200 -0.677 0.000 0.999 124 S CB -0.270 62.803 63.200 -0.211 0.000 0.844 124 S HN 0.614 nan 8.310 nan 0.000 0.459 125 A N 1.180 123.836 122.820 -0.273 0.000 1.898 125 A HA 0.288 4.608 4.320 -0.000 0.000 0.216 125 A C 2.463 179.945 177.584 -0.170 0.000 1.181 125 A CA 1.728 53.664 52.037 -0.168 0.000 0.620 125 A CB -1.328 17.589 19.000 -0.138 0.000 0.819 125 A HN 0.755 nan 8.150 nan 0.000 0.442 126 A N -0.279 122.397 122.820 -0.241 0.000 1.898 126 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 126 A C 2.131 179.592 177.584 -0.205 0.000 1.181 126 A CA 1.549 53.454 52.037 -0.220 0.000 0.620 126 A CB -0.472 18.360 19.000 -0.282 0.000 0.819 126 A HN 0.484 nan 8.150 nan 0.000 0.442 127 I N -0.519 119.902 120.570 -0.249 0.000 2.296 127 I HA -0.140 4.030 4.170 -0.000 0.000 0.242 127 I C 2.849 178.920 176.117 -0.077 0.000 1.087 127 I CA 1.686 62.890 61.300 -0.160 0.000 1.393 127 I CB -0.348 37.565 38.000 -0.144 0.000 1.093 127 I HN 0.517 nan 8.210 nan 0.000 0.421 128 T N -1.462 113.047 114.554 -0.074 0.000 2.942 128 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 128 T C 1.600 176.301 174.700 0.001 0.000 1.062 128 T CA 0.774 62.865 62.100 -0.015 0.000 1.139 128 T CB 0.127 69.001 68.868 0.009 0.000 0.883 128 T HN 0.043 nan 8.240 nan 0.000 0.468 129 M N 0.265 119.863 119.600 -0.003 0.000 2.308 129 M HA 0.417 4.897 4.480 -0.000 0.000 0.269 129 M C 1.246 177.633 176.300 0.144 0.000 1.040 129 M CA 0.158 55.493 55.300 0.059 0.000 1.024 129 M CB -0.102 32.511 32.600 0.023 0.000 1.465 129 M HN 0.424 nan 8.290 nan 0.000 0.517 130 S N 2.154 117.894 115.700 0.068 0.000 3.561 130 S HA -0.140 4.330 4.470 -0.000 0.000 0.318 130 S C 0.178 174.914 174.600 0.228 0.000 1.181 130 S CA 0.479 58.741 58.200 0.104 0.000 0.916 130 S CB -1.322 61.941 63.200 0.105 0.000 0.966 130 S HN 0.665 nan 8.310 nan 0.000 0.550 131 D N 0.664 121.110 120.400 0.076 0.000 2.520 131 D HA 0.045 4.685 4.640 -0.000 0.000 0.243 131 D C 1.240 177.548 176.300 0.013 0.000 1.160 131 D CA 0.610 54.580 54.000 -0.050 0.000 0.877 131 D CB 0.104 40.822 40.800 -0.138 0.000 1.150 131 D HN 0.661 nan 8.370 nan 0.000 0.494 132 N N 1.645 120.390 118.700 0.075 0.000 2.106 132 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 132 N C 1.522 177.062 175.510 0.051 0.000 1.029 132 N CA 1.088 54.206 53.050 0.114 0.000 0.848 132 N CB 0.188 38.780 38.487 0.175 0.000 1.007 132 N HN 0.390 nan 8.380 nan 0.000 0.423 133 T N 0.671 115.215 114.554 -0.017 0.000 2.833 133 T HA -0.085 4.264 4.350 -0.000 0.000 0.269 133 T C 1.993 176.624 174.700 -0.116 0.000 1.054 133 T CA 1.060 63.124 62.100 -0.059 0.000 1.135 133 T CB -0.262 68.537 68.868 -0.115 0.000 0.869 133 T HN 0.308 nan 8.240 nan 0.000 0.466 134 A N 1.487 124.222 122.820 -0.140 0.000 1.902 134 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 134 A C 2.650 180.167 177.584 -0.111 0.000 1.181 134 A CA 1.819 53.753 52.037 -0.171 0.000 0.623 134 A CB -1.097 17.799 19.000 -0.175 0.000 0.818 134 A HN 0.508 nan 8.150 nan 0.000 0.443 135 A N 0.375 123.162 122.820 -0.055 0.000 1.877 135 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 135 A C 1.949 179.587 177.584 0.090 0.000 1.186 135 A CA 1.850 53.884 52.037 -0.005 0.000 0.620 135 A CB -0.673 18.365 19.000 0.064 0.000 0.822 135 A HN 0.542 nan 8.150 nan 0.000 0.443 136 N N 0.205 119.003 118.700 0.163 0.000 2.120 136 N HA -0.103 4.637 4.740 -0.000 0.000 0.188 136 N C 1.689 177.355 175.510 0.260 0.000 1.024 136 N CA 1.368 54.619 53.050 0.334 0.000 0.852 136 N CB -0.551 38.150 38.487 0.357 0.000 1.003 136 N HN 0.516 nan 8.380 nan 0.000 0.424 137 L N 0.657 121.922 121.223 0.071 0.000 2.012 137 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 137 L C 2.289 179.177 176.870 0.029 0.000 1.073 137 L CA 0.907 55.755 54.840 0.014 0.000 0.748 137 L CB -0.498 41.479 42.059 -0.137 0.000 0.891 137 L HN 0.136 nan 8.230 nan 0.000 0.431 138 L N -0.648 120.567 121.223 -0.015 0.000 2.046 138 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 138 L C 2.572 179.435 176.870 -0.012 0.000 1.077 138 L CA 1.227 56.044 54.840 -0.037 0.000 0.747 138 L CB -0.445 41.561 42.059 -0.089 0.000 0.896 138 L HN 0.268 nan 8.230 nan 0.000 0.432 139 L N -0.734 120.491 121.223 0.003 0.000 2.012 139 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 139 L C 2.633 179.513 176.870 0.017 0.000 1.073 139 L CA 1.703 56.492 54.840 -0.086 0.000 0.748 139 L CB -0.741 41.115 42.059 -0.339 0.000 0.891 139 L HN 0.279 nan 8.230 nan 0.000 0.431 140 T N -1.302 113.382 114.554 0.216 0.000 2.759 140 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 140 T C 1.847 176.619 174.700 0.120 0.000 1.042 140 T CA 1.914 64.171 62.100 0.262 0.000 1.140 140 T CB -0.388 68.622 68.868 0.236 0.000 0.864 140 T HN 0.610 nan 8.240 nan 0.000 0.455 141 T N 1.071 115.663 114.554 0.064 0.000 2.915 141 T HA 0.001 4.351 4.350 -0.000 0.000 0.269 141 T C 1.924 176.632 174.700 0.013 0.000 1.071 141 T CA 1.021 63.141 62.100 0.032 0.000 1.132 141 T CB -0.670 68.203 68.868 0.008 0.000 0.878 141 T HN 0.692 nan 8.240 nan 0.000 0.479 142 I N -2.804 117.763 120.570 -0.005 0.000 3.783 142 I HA 0.608 4.778 4.170 -0.000 0.000 0.310 142 I C 1.545 177.659 176.117 -0.006 0.000 1.274 142 I CA 0.179 61.464 61.300 -0.026 0.000 1.294 142 I CB -0.064 37.890 38.000 -0.076 0.000 1.051 142 I HN 0.369 nan 8.210 nan 0.000 0.435 143 G N 0.938 109.751 108.800 0.023 0.000 2.143 143 G HA2 0.149 4.109 3.960 -0.000 0.000 0.175 143 G HA3 0.149 4.109 3.960 -0.000 0.000 0.175 143 G C 0.614 175.534 174.900 0.033 0.000 1.004 143 G CA -0.264 44.863 45.100 0.045 0.000 0.671 143 G HN 1.435 nan 8.290 nan 0.000 0.512 144 G N -0.886 107.888 108.800 -0.044 0.000 2.796 144 G HA2 0.145 4.105 3.960 -0.000 0.000 0.571 144 G HA3 0.145 4.105 3.960 -0.000 0.000 0.571 144 G C -0.867 173.823 174.900 -0.349 0.000 1.370 144 G CA 0.194 45.129 45.100 -0.275 0.000 0.856 144 G HN 0.547 nan 8.290 nan 0.000 0.538 145 P HA -0.132 nan 4.420 nan 0.000 0.216 145 P C 1.945 179.124 177.300 -0.202 0.000 1.157 145 P CA 2.279 65.146 63.100 -0.388 0.000 0.880 145 P CB -0.101 31.340 31.700 -0.432 0.000 0.791 146 K N -0.527 119.791 120.400 -0.137 0.000 2.089 146 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 146 K C 1.988 178.541 176.600 -0.078 0.000 1.048 146 K CA 1.365 57.603 56.287 -0.083 0.000 0.926 146 K CB -0.437 32.041 32.500 -0.036 0.000 0.714 146 K HN 0.188 nan 8.250 nan 0.000 0.448 147 E N 0.606 120.767 120.200 -0.064 0.000 2.208 147 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 147 E C 1.972 178.570 176.600 -0.003 0.000 0.988 147 E CA 0.560 56.942 56.400 -0.030 0.000 0.828 147 E CB -0.085 29.604 29.700 -0.018 0.000 0.763 147 E HN 0.166 nan 8.360 nan 0.000 0.478 148 L N 1.021 122.222 121.223 -0.036 0.000 2.072 148 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 148 L C 2.087 178.996 176.870 0.064 0.000 1.079 148 L CA 1.731 56.591 54.840 0.033 0.000 0.752 148 L CB -0.804 41.248 42.059 -0.012 0.000 0.906 148 L HN -0.017 nan 8.230 nan 0.000 0.436 149 T N -0.022 114.505 114.554 -0.046 0.000 2.708 149 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 149 T C 1.925 176.491 174.700 -0.224 0.000 1.037 149 T CA 1.409 63.449 62.100 -0.101 0.000 1.146 149 T CB -0.588 68.207 68.868 -0.122 0.000 0.865 149 T HN 0.509 nan 8.240 nan 0.000 0.435 150 A N 1.327 123.990 122.820 -0.262 0.000 1.908 150 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 150 A C 2.029 179.501 177.584 -0.186 0.000 1.181 150 A CA 1.652 53.411 52.037 -0.462 0.000 0.627 150 A CB -1.066 17.827 19.000 -0.177 0.000 0.818 150 A HN 0.499 nan 8.150 nan 0.000 0.445 151 F N 0.740 120.618 119.950 -0.119 0.000 2.126 151 F HA -0.179 4.348 4.527 -0.000 0.000 0.299 151 F C 1.847 177.639 175.800 -0.014 0.000 1.096 151 F CA 1.809 59.790 58.000 -0.031 0.000 1.255 151 F CB -0.347 38.639 39.000 -0.023 0.000 0.997 151 F HN 0.156 nan 8.300 nan 0.000 0.479 152 L N -0.015 121.108 121.223 -0.167 0.000 2.017 152 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 152 L C 2.750 179.484 176.870 -0.227 0.000 1.073 152 L CA 1.917 56.612 54.840 -0.241 0.000 0.745 152 L CB -1.443 40.582 42.059 -0.057 0.000 0.894 152 L HN 0.415 nan 8.230 nan 0.000 0.432 153 H N -1.707 117.198 119.070 -0.275 0.000 2.491 153 H HA -0.106 4.450 4.556 -0.000 0.000 0.290 153 H C 1.894 176.955 175.328 -0.445 0.000 1.050 153 H CA 0.833 56.594 56.048 -0.478 0.000 1.309 153 H CB -0.161 29.462 29.762 -0.232 0.000 1.392 153 H HN 0.338 nan 8.280 nan 0.000 0.554 154 N N 1.372 120.149 118.700 0.127 0.000 2.396 154 N HA -0.084 4.656 4.740 -0.000 0.000 0.180 154 N C 1.847 177.248 175.510 -0.180 0.000 1.028 154 N CA 1.211 54.248 53.050 -0.021 0.000 0.893 154 N CB 0.074 38.584 38.487 0.038 0.000 0.967 154 N HN 0.681 nan 8.380 nan 0.000 0.440 155 M N -3.383 116.035 119.600 -0.303 0.000 2.428 155 M HA 0.352 4.832 4.480 -0.000 0.000 0.239 155 M C 0.978 177.156 176.300 -0.204 0.000 1.121 155 M CA 0.772 55.904 55.300 -0.279 0.000 1.019 155 M CB 0.906 33.260 32.600 -0.410 0.000 1.485 155 M HN -0.046 nan 8.290 nan 0.000 0.484 156 G N 0.273 108.921 108.800 -0.253 0.000 2.255 156 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.196 156 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.196 156 G C -0.473 174.284 174.900 -0.238 0.000 0.998 156 G CA 0.021 44.998 45.100 -0.205 0.000 0.656 156 G HN 0.526 nan 8.290 nan 0.000 0.490 157 D N 0.846 121.092 120.400 -0.258 0.000 2.422 157 D HA 0.355 4.995 4.640 -0.000 0.000 0.227 157 D C 0.689 176.873 176.300 -0.193 0.000 1.190 157 D CA -0.329 53.580 54.000 -0.152 0.000 0.905 157 D CB -0.030 40.718 40.800 -0.086 0.000 1.034 157 D HN 0.407 nan 8.370 nan 0.000 0.507 158 H N 2.463 121.552 119.070 0.032 0.000 2.517 158 H HA 0.112 4.668 4.556 -0.000 0.000 0.282 158 H C 1.249 176.597 175.328 0.034 0.000 1.023 158 H CA 0.078 56.157 56.048 0.052 0.000 1.169 158 H CB 1.036 30.814 29.762 0.027 0.000 1.454 158 H HN 0.265 nan 8.280 nan 0.000 0.556 159 V N 0.042 120.013 119.914 0.096 0.000 2.743 159 V HA -0.032 4.088 4.120 -0.000 0.000 0.237 159 V C 0.958 177.070 176.094 0.030 0.000 1.113 159 V CA 0.665 63.001 62.300 0.060 0.000 1.141 159 V CB 0.181 32.033 31.823 0.048 0.000 0.873 159 V HN 0.212 nan 8.190 nan 0.000 0.486 160 T N 4.322 118.889 114.554 0.022 0.000 2.934 160 T HA 0.305 4.655 4.350 -0.000 0.000 0.306 160 T C -0.045 174.651 174.700 -0.007 0.000 1.042 160 T CA 0.329 62.435 62.100 0.010 0.000 1.145 160 T CB -0.076 68.808 68.868 0.028 0.000 0.982 160 T HN 0.624 nan 8.240 nan 0.000 0.544 161 R N 1.598 122.081 120.500 -0.028 0.000 2.626 161 R HA 0.718 5.058 4.340 -0.000 0.000 0.274 161 R C -2.025 174.217 176.300 -0.097 0.000 1.031 161 R CA -1.179 54.888 56.100 -0.055 0.000 0.898 161 R CB 1.069 31.340 30.300 -0.049 0.000 1.222 161 R HN 0.428 nan 8.270 nan 0.000 0.455 162 L N 1.992 123.132 121.223 -0.139 0.000 2.349 162 L HA 0.464 4.803 4.340 -0.000 0.000 0.278 162 L C -1.007 175.729 176.870 -0.223 0.000 0.996 162 L CA 0.118 54.811 54.840 -0.245 0.000 0.825 162 L CB 1.986 43.842 42.059 -0.338 0.000 1.243 162 L HN 0.844 nan 8.230 nan 0.000 0.412 163 D N 2.352 122.629 120.400 -0.204 0.000 2.470 163 D HA 0.238 4.878 4.640 -0.000 0.000 0.238 163 D C 0.238 176.458 176.300 -0.134 0.000 1.054 163 D CA 0.329 54.244 54.000 -0.141 0.000 0.896 163 D CB 0.483 41.234 40.800 -0.081 0.000 1.118 163 D HN 0.404 nan 8.370 nan 0.000 0.497 164 R N -0.675 119.729 120.500 -0.159 0.000 2.893 164 R HA 0.560 4.900 4.340 -0.000 0.000 0.245 164 R C -0.986 175.212 176.300 -0.170 0.000 1.192 164 R CA -0.865 55.205 56.100 -0.050 0.000 1.077 164 R CB 1.082 31.395 30.300 0.022 0.000 1.253 164 R HN -0.049 nan 8.270 nan 0.000 0.505 165 W N 0.102 121.353 121.300 -0.081 0.000 2.481 165 W HA 0.332 4.992 4.660 -0.000 0.000 0.369 165 W C 0.167 176.673 176.519 -0.021 0.000 1.235 165 W CA -0.532 56.783 57.345 -0.051 0.000 1.344 165 W CB 0.382 29.833 29.460 -0.015 0.000 1.360 165 W HN 0.144 nan 8.180 nan 0.000 0.658 166 E N 2.289 122.667 120.200 0.297 0.000 2.354 166 E HA 0.073 4.423 4.350 -0.000 0.000 0.269 166 E C -1.552 175.157 176.600 0.183 0.000 1.036 166 E CA -1.194 55.335 56.400 0.216 0.000 0.876 166 E CB 1.032 30.872 29.700 0.233 0.000 1.009 166 E HN 0.131 nan 8.360 nan 0.000 0.416 167 P HA 0.125 nan 4.420 nan 0.000 0.267 167 P C 0.293 177.646 177.300 0.088 0.000 1.289 167 P CA 0.216 63.385 63.100 0.116 0.000 0.866 167 P CB 0.653 32.413 31.700 0.101 0.000 1.309 168 E N 1.214 121.464 120.200 0.084 0.000 2.171 168 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 168 E C 1.790 178.410 176.600 0.034 0.000 0.997 168 E CA 1.252 57.687 56.400 0.058 0.000 0.810 168 E CB -1.177 28.562 29.700 0.066 0.000 0.738 168 E HN 0.304 nan 8.360 nan 0.000 0.467 169 L N -0.590 120.645 121.223 0.020 0.000 2.549 169 L HA -0.028 4.312 4.340 -0.000 0.000 0.230 169 L C 0.904 177.769 176.870 -0.009 0.000 1.162 169 L CA 1.398 56.214 54.840 -0.039 0.000 0.834 169 L CB -0.302 41.667 42.059 -0.151 0.000 0.947 169 L HN -0.020 nan 8.230 nan 0.000 0.452 170 N N 0.133 118.851 118.700 0.029 0.000 2.230 170 N HA -0.034 4.706 4.740 -0.000 0.000 0.202 170 N C 1.334 176.864 175.510 0.033 0.000 1.119 170 N CA 0.328 53.404 53.050 0.043 0.000 0.851 170 N CB 0.272 38.795 38.487 0.060 0.000 0.990 170 N HN 0.619 nan 8.380 nan 0.000 0.497 171 E N 1.548 121.761 120.200 0.022 0.000 2.097 171 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 171 E C 0.254 176.864 176.600 0.016 0.000 1.000 171 E CA 1.279 57.690 56.400 0.018 0.000 0.804 171 E CB -0.009 29.697 29.700 0.012 0.000 0.740 171 E HN 0.267 nan 8.360 nan 0.000 0.454 172 A N 0.076 122.903 122.820 0.011 0.000 2.800 172 A HA -0.174 4.146 4.320 -0.000 0.000 0.292 172 A C 0.167 177.752 177.584 0.000 0.000 1.474 172 A CA 0.483 52.526 52.037 0.010 0.000 0.744 172 A CB -2.165 16.854 19.000 0.031 0.000 1.044 172 A HN 0.283 nan 8.150 nan 0.000 0.489 173 I N 0.332 120.897 120.570 -0.008 0.000 2.683 173 I HA 0.118 4.288 4.170 -0.000 0.000 0.286 173 I C -1.719 174.384 176.117 -0.023 0.000 1.175 173 I CA -1.698 59.595 61.300 -0.012 0.000 1.429 173 I CB -0.109 37.883 38.000 -0.013 0.000 1.371 173 I HN 0.137 nan 8.210 nan 0.000 0.569 174 P HA 0.094 nan 4.420 nan 0.000 0.263 174 P C 0.233 177.505 177.300 -0.046 0.000 1.195 174 P CA 0.402 63.480 63.100 -0.036 0.000 0.762 174 P CB 0.311 31.995 31.700 -0.026 0.000 0.799 175 N N -0.342 118.318 118.700 -0.067 0.000 2.965 175 N HA -0.171 4.569 4.740 -0.000 0.000 0.232 175 N C -0.133 175.342 175.510 -0.059 0.000 0.913 175 N CA 0.988 53.997 53.050 -0.069 0.000 0.981 175 N CB -1.397 37.058 38.487 -0.054 0.000 1.077 175 N HN 0.504 nan 8.380 nan 0.000 0.589 176 D N 1.646 122.015 120.400 -0.052 0.000 2.325 176 D HA 0.159 4.799 4.640 -0.000 0.000 0.251 176 D C 0.808 177.075 176.300 -0.055 0.000 1.196 176 D CA 0.200 54.174 54.000 -0.044 0.000 0.866 176 D CB 0.556 41.336 40.800 -0.034 0.000 1.101 176 D HN 0.155 nan 8.370 nan 0.000 0.476 177 E N 2.580 122.749 120.200 -0.052 0.000 2.476 177 E HA 0.043 4.393 4.350 -0.000 0.000 0.191 177 E C 0.262 176.830 176.600 -0.054 0.000 1.064 177 E CA -0.054 56.312 56.400 -0.057 0.000 0.866 177 E CB 0.481 30.151 29.700 -0.049 0.000 0.952 177 E HN 0.275 nan 8.360 nan 0.000 0.492 178 R N 1.751 122.221 120.500 -0.051 0.000 2.543 178 R HA 0.005 4.345 4.340 -0.000 0.000 0.277 178 R C -0.139 176.117 176.300 -0.074 0.000 1.074 178 R CA 0.011 56.076 56.100 -0.058 0.000 1.076 178 R CB 0.341 30.612 30.300 -0.049 0.000 0.993 178 R HN 0.078 nan 8.270 nan 0.000 0.459 179 D N 0.473 120.813 120.400 -0.099 0.000 2.708 179 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 179 D C -0.173 176.072 176.300 -0.092 0.000 1.146 179 D CA 1.684 55.608 54.000 -0.127 0.000 0.662 179 D CB -1.063 39.650 40.800 -0.144 0.000 1.059 179 D HN 0.738 nan 8.370 nan 0.000 0.428 180 T N -4.010 110.496 114.554 -0.079 0.000 2.907 180 T HA 0.739 5.088 4.350 -0.000 0.000 0.290 180 T C -0.056 174.604 174.700 -0.067 0.000 1.066 180 T CA -0.388 61.663 62.100 -0.083 0.000 1.012 180 T CB 3.577 72.397 68.868 -0.080 0.000 1.184 180 T HN 0.053 nan 8.240 nan 0.000 0.522 181 T N -0.104 114.397 114.554 -0.088 0.000 2.696 181 T HA 0.695 5.045 4.350 -0.000 0.000 0.291 181 T C -1.520 173.177 174.700 -0.004 0.000 1.095 181 T CA -0.894 61.184 62.100 -0.037 0.000 1.026 181 T CB 1.548 70.406 68.868 -0.017 0.000 1.390 181 T HN 0.758 nan 8.240 nan 0.000 0.513 182 M N 1.681 121.314 119.600 0.056 0.000 2.465 182 M HA 0.384 4.864 4.480 -0.000 0.000 0.316 182 M C -1.919 174.469 176.300 0.147 0.000 1.121 182 M CA -2.193 53.180 55.300 0.122 0.000 0.934 182 M CB 2.586 35.240 32.600 0.089 0.000 1.692 182 M HN 0.372 nan 8.290 nan 0.000 0.444 183 P HA -0.193 nan 4.420 nan 0.000 0.216 183 P C 0.934 178.292 177.300 0.096 0.000 1.157 183 P CA 1.817 65.016 63.100 0.164 0.000 0.880 183 P CB 0.083 31.850 31.700 0.112 0.000 0.791 184 A N -0.400 122.465 122.820 0.074 0.000 1.902 184 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 184 A C 2.313 179.925 177.584 0.046 0.000 1.181 184 A CA 2.135 54.198 52.037 0.044 0.000 0.623 184 A CB -1.594 17.429 19.000 0.038 0.000 0.818 184 A HN 0.198 nan 8.150 nan 0.000 0.443 185 A N -0.906 121.949 122.820 0.058 0.000 1.873 185 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 185 A C 2.199 179.819 177.584 0.060 0.000 1.186 185 A CA 2.260 54.328 52.037 0.051 0.000 0.616 185 A CB -0.529 18.501 19.000 0.050 0.000 0.823 185 A HN 0.576 nan 8.150 nan 0.000 0.442 186 M N 0.482 120.138 119.600 0.093 0.000 2.086 186 M HA -0.047 4.433 4.480 -0.000 0.000 0.261 186 M C 2.117 178.470 176.300 0.089 0.000 1.067 186 M CA 1.890 57.262 55.300 0.119 0.000 1.116 186 M CB -0.709 32.019 32.600 0.213 0.000 1.348 186 M HN 0.360 nan 8.290 nan 0.000 0.407 187 A N -1.224 121.636 122.820 0.067 0.000 1.902 187 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 187 A C 2.226 179.828 177.584 0.030 0.000 1.181 187 A CA 2.321 54.378 52.037 0.034 0.000 0.623 187 A CB -1.406 17.594 19.000 -0.000 0.000 0.818 187 A HN 0.583 nan 8.150 nan 0.000 0.443 188 T N -0.457 114.113 114.554 0.027 0.000 2.701 188 T HA -0.113 4.237 4.350 -0.000 0.000 0.263 188 T C 2.073 176.786 174.700 0.022 0.000 1.040 188 T CA 1.942 64.054 62.100 0.019 0.000 1.147 188 T CB -0.598 68.278 68.868 0.014 0.000 0.865 188 T HN 0.530 nan 8.240 nan 0.000 0.426 189 T N 2.464 117.035 114.554 0.028 0.000 2.665 189 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 189 T C 1.894 176.624 174.700 0.050 0.000 1.035 189 T CA 1.151 63.267 62.100 0.028 0.000 1.151 189 T CB -0.525 68.367 68.868 0.040 0.000 0.862 189 T HN 0.123 nan 8.240 nan 0.000 0.438 190 L N 1.265 122.526 121.223 0.063 0.000 2.083 190 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 190 L C 2.470 179.377 176.870 0.061 0.000 1.083 190 L CA 1.805 56.688 54.840 0.072 0.000 0.752 190 L CB -0.542 41.560 42.059 0.072 0.000 0.899 190 L HN 0.098 nan 8.230 nan 0.000 0.433 191 R N -0.410 120.117 120.500 0.045 0.000 2.073 191 R HA -0.195 4.145 4.340 -0.000 0.000 0.234 191 R C 2.280 178.600 176.300 0.032 0.000 1.134 191 R CA 1.891 58.013 56.100 0.036 0.000 0.952 191 R CB -0.138 30.175 30.300 0.023 0.000 0.850 191 R HN 0.376 nan 8.270 nan 0.000 0.433 192 K N 0.386 120.802 120.400 0.027 0.000 2.002 192 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 192 K C 2.184 178.809 176.600 0.041 0.000 1.048 192 K CA 1.713 58.013 56.287 0.022 0.000 0.930 192 K CB -0.301 32.202 32.500 0.004 0.000 0.714 192 K HN 0.178 nan 8.250 nan 0.000 0.438 193 L N 0.954 122.215 121.223 0.063 0.000 2.051 193 L HA -0.248 4.092 4.340 -0.000 0.000 0.214 193 L C 2.329 179.244 176.870 0.075 0.000 1.076 193 L CA 1.362 56.258 54.840 0.093 0.000 0.758 193 L CB -0.483 41.649 42.059 0.122 0.000 0.890 193 L HN 0.224 nan 8.230 nan 0.000 0.433 194 L N -1.456 119.805 121.223 0.064 0.000 2.202 194 L HA -0.040 4.300 4.340 -0.000 0.000 0.205 194 L C 2.262 179.152 176.870 0.033 0.000 1.083 194 L CA 1.461 56.333 54.840 0.054 0.000 0.790 194 L CB -0.365 41.734 42.059 0.067 0.000 0.942 194 L HN 0.394 nan 8.230 nan 0.000 0.452 195 T N -4.490 110.080 114.554 0.027 0.000 2.975 195 T HA 0.238 4.588 4.350 -0.000 0.000 0.261 195 T C 1.050 175.756 174.700 0.011 0.000 0.984 195 T CA 0.276 62.383 62.100 0.013 0.000 0.911 195 T CB 0.083 68.956 68.868 0.008 0.000 1.127 195 T HN 0.138 nan 8.240 nan 0.000 0.514 196 G N 0.965 109.775 108.800 0.017 0.000 2.529 196 G HA2 0.338 4.298 3.960 -0.000 0.000 0.277 196 G HA3 0.338 4.298 3.960 -0.000 0.000 0.277 196 G C 0.459 175.367 174.900 0.014 0.000 1.383 196 G CA -0.339 44.768 45.100 0.013 0.000 1.050 196 G HN 0.259 nan 8.290 nan 0.000 0.526 197 E N -0.722 119.485 120.200 0.012 0.000 2.481 197 E HA 0.013 4.363 4.350 -0.000 0.000 0.198 197 E C 2.293 178.908 176.600 0.025 0.000 1.027 197 E CA -0.463 55.945 56.400 0.014 0.000 0.900 197 E CB 0.298 30.003 29.700 0.008 0.000 0.993 197 E HN 0.288 nan 8.360 nan 0.000 0.482 198 L N 0.742 121.983 121.223 0.030 0.000 2.021 198 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 198 L C 0.755 177.670 176.870 0.075 0.000 1.074 198 L CA 1.754 56.623 54.840 0.050 0.000 0.760 198 L CB -0.177 41.914 42.059 0.054 0.000 0.889 198 L HN -0.014 nan 8.230 nan 0.000 0.433 199 L N -0.729 120.536 121.223 0.070 0.000 2.331 199 L HA 0.350 4.690 4.340 -0.000 0.000 0.275 199 L C 0.546 177.437 176.870 0.035 0.000 1.022 199 L CA -0.632 54.247 54.840 0.065 0.000 0.812 199 L CB 1.346 43.448 42.059 0.071 0.000 1.257 199 L HN 0.142 nan 8.230 nan 0.000 0.435 200 T N -1.249 113.320 114.554 0.025 0.000 2.795 200 T HA 0.022 4.372 4.350 -0.000 0.000 0.314 200 T C 1.015 175.714 174.700 -0.002 0.000 1.069 200 T CA -0.485 61.621 62.100 0.009 0.000 1.071 200 T CB 0.783 69.653 68.868 0.004 0.000 0.988 200 T HN 0.480 nan 8.240 nan 0.000 0.543 201 L N 1.852 123.070 121.223 -0.009 0.000 2.079 201 L HA 0.038 4.378 4.340 -0.000 0.000 0.210 201 L C 2.762 179.612 176.870 -0.033 0.000 1.081 201 L CA 2.349 57.177 54.840 -0.019 0.000 0.752 201 L CB -1.492 40.554 42.059 -0.020 0.000 0.896 201 L HN 0.959 nan 8.230 nan 0.000 0.433 202 A N -1.740 121.058 122.820 -0.036 0.000 1.877 202 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 202 A C 2.408 179.944 177.584 -0.081 0.000 1.186 202 A CA 2.052 54.055 52.037 -0.057 0.000 0.620 202 A CB -0.978 17.993 19.000 -0.047 0.000 0.822 202 A HN 0.491 nan 8.150 nan 0.000 0.443 203 S N -0.604 115.062 115.700 -0.057 0.000 2.402 203 S HA -0.125 4.345 4.470 -0.000 0.000 0.229 203 S C 2.049 176.613 174.600 -0.061 0.000 1.021 203 S CA 1.283 59.446 58.200 -0.062 0.000 0.974 203 S CB -0.276 62.917 63.200 -0.010 0.000 0.800 203 S HN 0.597 nan 8.310 nan 0.000 0.484 204 R N 0.927 121.407 120.500 -0.033 0.000 2.070 204 R HA -0.022 4.318 4.340 -0.000 0.000 0.233 204 R C 2.576 178.849 176.300 -0.044 0.000 1.137 204 R CA 1.049 57.140 56.100 -0.016 0.000 0.945 204 R CB -0.312 29.985 30.300 -0.005 0.000 0.845 204 R HN 0.303 nan 8.270 nan 0.000 0.430 205 Q N 0.667 120.426 119.800 -0.069 0.000 2.096 205 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 205 Q C 2.133 178.034 176.000 -0.165 0.000 0.982 205 Q CA 1.644 57.396 55.803 -0.086 0.000 0.850 205 Q CB -0.077 28.610 28.738 -0.085 0.000 0.901 205 Q HN 0.224 nan 8.270 nan 0.000 0.422 206 Q N 0.513 120.152 119.800 -0.268 0.000 2.050 206 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 206 Q C 1.965 177.587 176.000 -0.630 0.000 0.980 206 Q CA 1.258 56.720 55.803 -0.568 0.000 0.840 206 Q CB -0.569 27.775 28.738 -0.656 0.000 0.898 206 Q HN 0.296 nan 8.270 nan 0.000 0.424 207 L N 0.033 121.092 121.223 -0.274 0.000 1.989 207 L HA -0.097 4.243 4.340 -0.000 0.000 0.211 207 L C 2.305 179.223 176.870 0.080 0.000 1.071 207 L CA 1.891 56.751 54.840 0.033 0.000 0.749 207 L CB -0.809 41.311 42.059 0.103 0.000 0.890 207 L HN 0.509 nan 8.230 nan 0.000 0.431 208 I N -0.890 119.704 120.570 0.040 0.000 2.361 208 I HA -0.285 3.885 4.170 -0.000 0.000 0.251 208 I C 1.738 177.912 176.117 0.096 0.000 1.133 208 I CA 1.353 62.715 61.300 0.102 0.000 1.413 208 I CB -0.199 37.877 38.000 0.128 0.000 1.073 208 I HN 0.358 nan 8.210 nan 0.000 0.424 209 D N 0.188 120.583 120.400 -0.009 0.000 2.117 209 D HA -0.202 4.437 4.640 -0.000 0.000 0.197 209 D C 1.863 178.189 176.300 0.043 0.000 0.987 209 D CA 1.129 55.108 54.000 -0.035 0.000 0.829 209 D CB -0.226 40.461 40.800 -0.188 0.000 0.961 209 D HN 0.418 nan 8.370 nan 0.000 0.460 210 W N 0.638 121.947 121.300 0.014 0.000 2.381 210 W HA 0.010 4.670 4.660 -0.000 0.000 0.301 210 W C 2.287 178.798 176.519 -0.013 0.000 1.205 210 W CA 0.479 57.822 57.345 -0.005 0.000 1.285 210 W CB -0.867 28.585 29.460 -0.013 0.000 1.133 210 W HN 0.099 nan 8.180 nan 0.000 0.521 211 M N -0.375 119.358 119.600 0.222 0.000 2.175 211 M HA -0.172 4.308 4.480 -0.000 0.000 0.264 211 M C 1.964 178.282 176.300 0.030 0.000 1.063 211 M CA 1.592 56.958 55.300 0.110 0.000 1.119 211 M CB -0.690 31.970 32.600 0.101 0.000 1.377 211 M HN -0.033 nan 8.290 nan 0.000 0.415 212 E N 0.730 120.934 120.200 0.007 0.000 2.150 212 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 212 E C 1.568 178.131 176.600 -0.063 0.000 0.985 212 E CA 1.140 57.468 56.400 -0.119 0.000 0.814 212 E CB 0.091 29.719 29.700 -0.120 0.000 0.752 212 E HN 0.478 nan 8.360 nan 0.000 0.466 213 A N 1.138 123.971 122.820 0.022 0.000 2.259 213 A HA -0.033 4.287 4.320 -0.000 0.000 0.208 213 A C 0.441 178.044 177.584 0.032 0.000 1.201 213 A CA -0.032 52.028 52.037 0.038 0.000 0.824 213 A CB -0.149 18.908 19.000 0.095 0.000 0.838 213 A HN 0.204 nan 8.150 nan 0.000 0.485 214 D N 0.576 120.986 120.400 0.016 0.000 2.658 214 D HA -0.044 4.596 4.640 -0.000 0.000 0.230 214 D C 0.664 176.964 176.300 0.001 0.000 1.118 214 D CA 0.543 54.548 54.000 0.007 0.000 0.848 214 D CB 0.695 41.489 40.800 -0.009 0.000 1.160 214 D HN 0.113 nan 8.370 nan 0.000 0.497 215 K N 2.555 122.960 120.400 0.009 0.000 2.360 215 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 215 K C 0.818 177.423 176.600 0.009 0.000 1.049 215 K CA 0.195 56.488 56.287 0.010 0.000 1.049 215 K CB 0.635 33.147 32.500 0.020 0.000 0.881 215 K HN 0.398 nan 8.250 nan 0.000 0.542 216 V N -2.095 117.824 119.914 0.007 0.000 2.854 216 V HA 0.605 4.725 4.120 -0.000 0.000 0.366 216 V C 0.474 176.560 176.094 -0.013 0.000 1.322 216 V CA -0.240 62.061 62.300 0.002 0.000 1.243 216 V CB 0.373 32.205 31.823 0.015 0.000 1.337 216 V HN 0.004 nan 8.190 nan 0.000 0.585 217 A N -0.164 122.645 122.820 -0.017 0.000 2.610 217 A HA 0.682 5.002 4.320 -0.000 0.000 0.291 217 A C 1.752 179.320 177.584 -0.028 0.000 1.116 217 A CA 0.496 52.518 52.037 -0.025 0.000 0.963 217 A CB 0.055 19.040 19.000 -0.026 0.000 1.220 217 A HN 0.783 nan 8.150 nan 0.000 0.530 218 G N 2.316 111.101 108.800 -0.025 0.000 2.529 218 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 218 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 218 G C 0.088 174.969 174.900 -0.032 0.000 1.177 218 G CA 1.667 46.750 45.100 -0.028 0.000 0.773 218 G HN 0.507 nan 8.290 nan 0.000 0.573 219 P HA 0.104 nan 4.420 nan 0.000 0.242 219 P C 0.944 178.224 177.300 -0.034 0.000 1.197 219 P CA 0.436 63.517 63.100 -0.031 0.000 0.765 219 P CB 0.084 31.768 31.700 -0.026 0.000 0.936 220 L N -1.223 119.979 121.223 -0.035 0.000 2.718 220 L HA 0.220 4.560 4.340 -0.000 0.000 0.166 220 L C 2.542 179.388 176.870 -0.040 0.000 1.893 220 L CA -0.841 53.978 54.840 -0.035 0.000 2.845 220 L CB -1.016 41.024 42.059 -0.033 0.000 2.993 220 L HN -0.263 nan 8.230 nan 0.000 0.684 221 L N -0.203 121.000 121.223 -0.032 0.000 2.064 221 L HA -0.277 4.063 4.340 -0.000 0.000 0.216 221 L C 2.809 179.645 176.870 -0.058 0.000 1.077 221 L CA 1.598 56.419 54.840 -0.032 0.000 0.766 221 L CB -0.686 41.372 42.059 -0.002 0.000 0.890 221 L HN 0.472 nan 8.230 nan 0.000 0.435 222 R N 0.111 120.579 120.500 -0.054 0.000 2.117 222 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 222 R C 2.522 178.776 176.300 -0.078 0.000 1.143 222 R CA 1.734 57.795 56.100 -0.066 0.000 0.968 222 R CB -0.516 29.751 30.300 -0.054 0.000 0.863 222 R HN 0.532 nan 8.270 nan 0.000 0.444 223 S N -0.237 115.422 115.700 -0.069 0.000 2.500 223 S HA -0.046 4.424 4.470 -0.000 0.000 0.239 223 S C 1.527 176.070 174.600 -0.094 0.000 0.989 223 S CA 0.998 59.155 58.200 -0.071 0.000 0.951 223 S CB 0.249 63.414 63.200 -0.057 0.000 0.759 223 S HN 0.356 nan 8.310 nan 0.000 0.523 224 A N -0.083 122.666 122.820 -0.118 0.000 2.538 224 A HA 0.599 4.919 4.320 -0.000 0.000 0.269 224 A C 0.132 177.566 177.584 -0.251 0.000 1.231 224 A CA -0.507 51.434 52.037 -0.160 0.000 0.948 224 A CB 0.053 18.969 19.000 -0.141 0.000 1.110 224 A HN 0.443 nan 8.150 nan 0.000 0.529 225 L N 1.990 123.071 121.223 -0.237 0.000 2.283 225 L HA 0.473 4.813 4.340 -0.000 0.000 0.287 225 L C -2.557 174.109 176.870 -0.341 0.000 1.073 225 L CA -1.795 52.840 54.840 -0.340 0.000 0.822 225 L CB 0.563 42.512 42.059 -0.184 0.000 1.186 225 L HN -0.012 nan 8.230 nan 0.000 0.436 226 P HA 0.221 nan 4.420 nan 0.000 0.271 226 P C -0.655 176.580 177.300 -0.108 0.000 1.216 226 P CA -0.294 62.595 63.100 -0.351 0.000 0.776 226 P CB 0.672 32.089 31.700 -0.473 0.000 0.881 227 A N 2.716 125.529 122.820 -0.011 0.000 2.577 227 A HA 0.356 4.676 4.320 -0.000 0.000 0.233 227 A C 1.673 179.361 177.584 0.172 0.000 1.076 227 A CA 0.868 52.942 52.037 0.062 0.000 0.767 227 A CB -1.259 17.761 19.000 0.032 0.000 1.017 227 A HN 0.921 nan 8.150 nan 0.000 0.511 228 G N -0.851 108.034 108.800 0.142 0.000 2.267 228 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 228 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 228 G C 0.088 175.083 174.900 0.159 0.000 0.998 228 G CA 0.613 45.791 45.100 0.130 0.000 0.620 228 G HN 0.828 nan 8.290 nan 0.000 0.529 229 W N 0.167 121.441 121.300 -0.044 0.000 2.215 229 W HA 0.703 5.363 4.660 -0.000 0.000 0.342 229 W C 0.428 176.965 176.519 0.031 0.000 1.237 229 W CA -0.718 56.600 57.345 -0.045 0.000 1.283 229 W CB 0.316 29.707 29.460 -0.115 0.000 1.131 229 W HN 0.135 nan 8.180 nan 0.000 0.606 230 F N 3.902 123.907 119.950 0.091 0.000 2.480 230 F HA 0.718 5.245 4.527 -0.000 0.000 0.329 230 F C -0.919 174.939 175.800 0.097 0.000 1.091 230 F CA -1.197 56.835 58.000 0.054 0.000 0.972 230 F CB 0.748 39.739 39.000 -0.015 0.000 1.150 230 F HN 0.171 nan 8.300 nan 0.000 0.467 231 I N 4.568 124.724 120.570 -0.690 0.000 2.722 231 I HA 0.680 4.850 4.170 -0.000 0.000 0.292 231 I C -1.935 173.816 176.117 -0.610 0.000 1.267 231 I CA -0.567 60.498 61.300 -0.392 0.000 1.036 231 I CB 1.869 39.802 38.000 -0.112 0.000 1.281 231 I HN 0.812 nan 8.210 nan 0.000 0.423 232 A N 5.626 128.287 122.820 -0.264 0.000 2.357 232 A HA 0.779 5.099 4.320 -0.000 0.000 0.295 232 A C -1.527 176.051 177.584 -0.009 0.000 1.121 232 A CA -0.390 51.571 52.037 -0.127 0.000 0.742 232 A CB 0.874 19.902 19.000 0.047 0.000 1.181 232 A HN 0.729 nan 8.150 nan 0.000 0.454 233 D N 0.969 121.359 120.400 -0.017 0.000 2.744 233 D HA 0.779 5.419 4.640 -0.000 0.000 0.304 233 D C -0.904 175.398 176.300 0.003 0.000 1.179 233 D CA -0.681 53.321 54.000 0.002 0.000 1.024 233 D CB 1.119 41.912 40.800 -0.011 0.000 1.453 233 D HN 0.291 nan 8.370 nan 0.000 0.529 234 K N -0.274 120.123 120.400 -0.005 0.000 2.589 234 K HA 0.508 4.827 4.320 -0.000 0.000 0.253 234 K C -1.261 175.327 176.600 -0.020 0.000 0.974 234 K CA -0.300 55.981 56.287 -0.010 0.000 0.835 234 K CB 1.487 33.983 32.500 -0.005 0.000 1.272 234 K HN 0.636 nan 8.250 nan 0.000 0.444 235 S N 1.330 117.018 115.700 -0.019 0.000 2.758 235 S HA 0.952 5.422 4.470 -0.000 0.000 0.292 235 S C 0.126 174.730 174.600 0.008 0.000 1.131 235 S CA -0.380 57.809 58.200 -0.020 0.000 0.997 235 S CB 1.676 64.862 63.200 -0.025 0.000 1.111 235 S HN 0.808 nan 8.310 nan 0.000 0.552 236 G N -1.170 107.644 108.800 0.025 0.000 2.698 236 G HA2 0.745 4.705 3.960 -0.000 0.000 0.293 236 G HA3 0.745 4.705 3.960 -0.000 0.000 0.293 236 G C -1.503 173.431 174.900 0.056 0.000 1.437 236 G CA -0.407 44.731 45.100 0.063 0.000 0.852 236 G HN 1.285 nan 8.290 nan 0.000 0.499 237 A N -0.620 122.230 122.820 0.049 0.000 2.549 237 A HA 1.019 5.339 4.320 -0.000 0.000 0.297 237 A C 0.076 177.688 177.584 0.047 0.000 1.061 237 A CA 0.159 52.218 52.037 0.037 0.000 0.690 237 A CB 1.821 20.817 19.000 -0.006 0.000 1.287 237 A HN 2.167 nan 8.150 nan 0.000 0.402 238 G N -0.150 108.682 108.800 0.053 0.000 2.911 238 G HA2 0.605 4.565 3.960 -0.000 0.000 0.299 238 G HA3 0.605 4.565 3.960 -0.000 0.000 0.299 238 G C -1.140 173.785 174.900 0.041 0.000 1.283 238 G CA -0.484 44.646 45.100 0.051 0.000 0.805 238 G HN 0.598 nan 8.290 nan 0.000 0.548 239 E N 0.182 120.405 120.200 0.039 0.000 2.351 239 E HA 0.338 4.688 4.350 -0.000 0.000 0.255 239 E C 0.114 176.737 176.600 0.037 0.000 1.188 239 E CA -0.478 55.941 56.400 0.032 0.000 0.940 239 E CB 0.545 30.260 29.700 0.026 0.000 1.094 239 E HN 0.482 nan 8.360 nan 0.000 0.474 240 R N -0.668 119.851 120.500 0.031 0.000 3.770 240 R HA -0.199 4.141 4.340 -0.000 0.000 0.305 240 R C 0.777 177.104 176.300 0.046 0.000 1.184 240 R CA 0.879 57.000 56.100 0.034 0.000 0.823 240 R CB -2.725 27.594 30.300 0.032 0.000 1.285 240 R HN 0.983 nan 8.270 nan 0.000 0.499 241 G N -0.331 108.496 108.800 0.044 0.000 2.198 241 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.260 241 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.260 241 G C 0.141 175.085 174.900 0.073 0.000 1.025 241 G CA 0.557 45.688 45.100 0.051 0.000 0.769 241 G HN 0.451 nan 8.290 nan 0.000 0.507 242 S N -0.684 115.064 115.700 0.080 0.000 2.564 242 S HA 0.683 5.153 4.470 -0.000 0.000 0.278 242 S C 0.472 175.136 174.600 0.107 0.000 1.333 242 S CA 0.197 58.466 58.200 0.114 0.000 1.048 242 S CB 1.736 65.004 63.200 0.113 0.000 0.900 242 S HN 0.806 nan 8.310 nan 0.000 0.505 243 R N 0.231 120.813 120.500 0.136 0.000 2.663 243 R HA 0.664 5.004 4.340 -0.000 0.000 0.267 243 R C -0.665 175.707 176.300 0.119 0.000 1.038 243 R CA 0.001 56.160 56.100 0.099 0.000 0.886 243 R CB 1.490 31.823 30.300 0.056 0.000 1.249 243 R HN 0.887 nan 8.270 nan 0.000 0.463 244 G N 1.678 110.505 108.800 0.044 0.000 2.451 244 G HA2 0.577 4.537 3.960 -0.000 0.000 0.292 244 G HA3 0.577 4.537 3.960 -0.000 0.000 0.292 244 G C -1.890 172.899 174.900 -0.185 0.000 1.427 244 G CA -0.296 44.734 45.100 -0.117 0.000 0.792 244 G HN 0.703 nan 8.290 nan 0.000 0.498 245 I N -0.138 120.216 120.570 -0.360 0.000 2.771 245 I HA 0.618 4.788 4.170 -0.000 0.000 0.291 245 I C -1.471 174.494 176.117 -0.254 0.000 1.527 245 I CA -1.280 59.890 61.300 -0.216 0.000 1.024 245 I CB 2.112 40.045 38.000 -0.112 0.000 1.388 245 I HN 0.782 nan 8.210 nan 0.000 0.447 246 I N 4.270 124.760 120.570 -0.133 0.000 2.608 246 I HA 1.017 5.187 4.170 -0.000 0.000 0.295 246 I C -0.806 175.304 176.117 -0.013 0.000 1.049 246 I CA -0.360 60.894 61.300 -0.077 0.000 1.063 246 I CB 1.841 39.828 38.000 -0.022 0.000 1.248 246 I HN 0.684 nan 8.210 nan 0.000 0.424 247 A N 3.937 126.769 122.820 0.020 0.000 2.586 247 A HA 0.937 5.257 4.320 -0.000 0.000 0.290 247 A C -1.597 176.052 177.584 0.109 0.000 1.086 247 A CA -0.431 51.642 52.037 0.060 0.000 0.665 247 A CB 1.536 20.570 19.000 0.055 0.000 1.279 247 A HN 1.426 nan 8.150 nan 0.000 0.423 248 A N 0.648 123.561 122.820 0.154 0.000 2.353 248 A HA 0.770 5.090 4.320 -0.000 0.000 0.299 248 A C -0.576 177.196 177.584 0.314 0.000 1.089 248 A CA -0.164 52.009 52.037 0.227 0.000 0.736 248 A CB 0.354 19.498 19.000 0.239 0.000 1.195 248 A HN 2.179 nan 8.150 nan 0.000 0.447 249 L N 0.251 121.695 121.223 0.368 0.000 2.397 249 L HA 1.104 5.444 4.340 -0.000 0.000 0.251 249 L C -0.116 176.980 176.870 0.378 0.000 1.064 249 L CA -0.663 54.424 54.840 0.411 0.000 0.859 249 L CB 1.970 44.247 42.059 0.365 0.000 1.468 249 L HN 1.336 nan 8.230 nan 0.000 0.411 250 G N -0.323 108.558 108.800 0.135 0.000 2.328 250 G HA2 0.483 4.443 3.960 -0.000 0.000 0.295 250 G HA3 0.483 4.443 3.960 -0.000 0.000 0.295 250 G C -3.461 170.792 174.900 -1.079 0.000 1.413 250 G CA -0.576 44.256 45.100 -0.446 0.000 0.817 250 G HN 0.563 nan 8.290 nan 0.000 0.546 251 P HA 0.359 nan 4.420 nan 0.000 0.278 251 P C -0.332 176.515 177.300 -0.755 0.000 1.266 251 P CA 0.215 62.229 63.100 -1.811 0.000 0.807 251 P CB 1.199 31.962 31.700 -1.562 0.000 1.094 252 D N 0.308 120.391 120.400 -0.529 0.000 2.697 252 D HA -0.167 4.473 4.640 -0.000 0.000 0.238 252 D C 0.907 177.111 176.300 -0.161 0.000 1.152 252 D CA 1.655 55.507 54.000 -0.247 0.000 0.666 252 D CB -1.871 38.804 40.800 -0.208 0.000 1.037 252 D HN 0.801 nan 8.370 nan 0.000 0.423 253 G N 0.742 109.496 108.800 -0.076 0.000 2.379 253 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.297 253 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.297 253 G C 0.105 174.952 174.900 -0.088 0.000 1.004 253 G CA 1.143 46.282 45.100 0.065 0.000 0.921 253 G HN 0.636 nan 8.290 nan 0.000 0.511 254 K N 0.178 120.463 120.400 -0.191 0.000 2.501 254 K HA 0.496 4.816 4.320 -0.000 0.000 0.252 254 K C -2.895 173.531 176.600 -0.290 0.000 0.934 254 K CA -2.046 54.012 56.287 -0.383 0.000 0.797 254 K CB 3.477 35.823 32.500 -0.257 0.000 1.270 254 K HN 0.001 nan 8.250 nan 0.000 0.431 255 P HA 0.098 nan 4.420 nan 0.000 0.292 255 P C -0.300 177.017 177.300 0.028 0.000 1.287 255 P CA -0.403 62.683 63.100 -0.023 0.000 0.800 255 P CB 1.539 33.234 31.700 -0.008 0.000 0.945 256 S N 2.551 118.358 115.700 0.178 0.000 2.679 256 S HA 0.279 4.749 4.470 -0.000 0.000 0.258 256 S C 0.552 175.260 174.600 0.180 0.000 1.068 256 S CA -0.428 57.877 58.200 0.175 0.000 1.115 256 S CB 0.332 63.673 63.200 0.234 0.000 1.078 256 S HN 0.390 nan 8.310 nan 0.000 0.603 257 R N 0.037 120.697 120.500 0.268 0.000 2.771 257 R HA 0.648 4.987 4.340 -0.000 0.000 0.274 257 R C -1.636 174.762 176.300 0.164 0.000 0.987 257 R CA -0.651 55.536 56.100 0.145 0.000 0.908 257 R CB 1.777 32.085 30.300 0.013 0.000 1.213 257 R HN 0.175 nan 8.270 nan 0.000 0.468 258 I N 1.971 122.585 120.570 0.074 0.000 2.378 258 I HA 0.371 4.541 4.170 -0.000 0.000 0.291 258 I C -0.740 175.386 176.117 0.014 0.000 0.992 258 I CA -0.981 60.357 61.300 0.064 0.000 1.154 258 I CB 2.103 40.126 38.000 0.039 0.000 1.315 258 I HN 0.190 nan 8.210 nan 0.000 0.448 259 V N 7.296 127.229 119.914 0.031 0.000 2.540 259 V HA 0.460 4.580 4.120 -0.000 0.000 0.302 259 V C -0.315 175.746 176.094 -0.054 0.000 1.035 259 V CA -0.666 61.618 62.300 -0.025 0.000 0.873 259 V CB 2.198 34.069 31.823 0.080 0.000 0.992 259 V HN 0.364 nan 8.190 nan 0.000 0.428 260 V N 6.345 126.183 119.914 -0.126 0.000 2.487 260 V HA 0.597 4.717 4.120 -0.000 0.000 0.298 260 V C -0.513 175.490 176.094 -0.152 0.000 1.028 260 V CA -0.356 61.854 62.300 -0.150 0.000 0.860 260 V CB 1.911 33.691 31.823 -0.071 0.000 0.991 260 V HN 0.727 nan 8.190 nan 0.000 0.427 261 I N 5.385 125.784 120.570 -0.286 0.000 2.548 261 I HA 0.514 4.684 4.170 -0.000 0.000 0.287 261 I C -1.454 174.401 176.117 -0.436 0.000 1.103 261 I CA -0.406 60.785 61.300 -0.181 0.000 1.049 261 I CB 1.942 39.935 38.000 -0.012 0.000 1.232 261 I HN 0.499 nan 8.210 nan 0.000 0.429 262 Y N 3.023 123.186 120.300 -0.229 0.000 2.545 262 Y HA 0.711 5.261 4.550 -0.000 0.000 0.348 262 Y C 0.200 175.932 175.900 -0.280 0.000 1.002 262 Y CA -0.762 57.166 58.100 -0.286 0.000 1.039 262 Y CB 2.598 40.770 38.460 -0.481 0.000 1.271 262 Y HN 0.406 nan 8.280 nan 0.000 0.467 263 T N 0.499 115.159 114.554 0.177 0.000 2.932 263 T HA 0.608 4.958 4.350 -0.000 0.000 0.318 263 T C -1.534 173.351 174.700 0.308 0.000 1.265 263 T CA -0.349 61.903 62.100 0.253 0.000 1.036 263 T CB 1.671 70.630 68.868 0.151 0.000 1.209 263 T HN 0.756 nan 8.240 nan 0.000 0.484 264 T N 1.164 115.906 114.554 0.313 0.000 2.886 264 T HA 0.594 4.944 4.350 -0.000 0.000 0.330 264 T C 0.677 175.456 174.700 0.131 0.000 1.488 264 T CA 0.926 63.148 62.100 0.203 0.000 1.054 264 T CB 0.746 69.736 68.868 0.203 0.000 1.348 264 T HN 1.932 nan 8.240 nan 0.000 0.489 265 G N 1.861 110.711 108.800 0.084 0.000 2.238 265 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 265 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 265 G C 0.527 175.458 174.900 0.052 0.000 0.996 265 G CA 0.595 45.728 45.100 0.054 0.000 0.632 265 G HN 1.237 nan 8.290 nan 0.000 0.503 266 S N -0.303 115.435 115.700 0.064 0.000 2.589 266 S HA 0.511 4.981 4.470 -0.000 0.000 0.265 266 S C 1.159 175.782 174.600 0.039 0.000 1.342 266 S CA 1.073 59.305 58.200 0.052 0.000 1.005 266 S CB 1.099 64.334 63.200 0.058 0.000 0.909 266 S HN 0.439 nan 8.310 nan 0.000 0.555 267 Q N 0.575 120.394 119.800 0.031 0.000 2.164 267 Q HA 0.361 4.701 4.340 -0.000 0.000 0.226 267 Q C 0.294 176.307 176.000 0.021 0.000 0.813 267 Q CA -0.263 55.554 55.803 0.024 0.000 0.978 267 Q CB 0.790 29.540 28.738 0.020 0.000 1.149 267 Q HN 0.757 nan 8.270 nan 0.000 0.489 268 A N 1.490 124.324 122.820 0.023 0.000 2.448 268 A HA 0.256 4.576 4.320 -0.000 0.000 0.239 268 A C 0.714 178.308 177.584 0.016 0.000 1.080 268 A CA 0.046 52.094 52.037 0.018 0.000 0.779 268 A CB 0.082 19.094 19.000 0.019 0.000 1.026 268 A HN 0.294 nan 8.150 nan 0.000 0.499 269 T N -0.346 114.214 114.554 0.010 0.000 2.813 269 T HA 0.247 4.597 4.350 -0.000 0.000 0.297 269 T C 1.091 175.795 174.700 0.006 0.000 1.036 269 T CA 0.433 62.537 62.100 0.007 0.000 1.044 269 T CB 0.320 69.190 68.868 0.003 0.000 0.993 269 T HN 0.603 nan 8.240 nan 0.000 0.535 270 M N 1.042 120.644 119.600 0.003 0.000 2.108 270 M HA -0.076 4.404 4.480 -0.000 0.000 0.261 270 M C 1.349 177.647 176.300 -0.003 0.000 1.066 270 M CA 1.893 57.194 55.300 0.000 0.000 1.107 270 M CB -1.235 31.361 32.600 -0.005 0.000 1.356 270 M HN 0.815 nan 8.290 nan 0.000 0.406 271 D N -0.429 119.968 120.400 -0.005 0.000 2.144 271 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 271 D C 1.812 178.108 176.300 -0.008 0.000 0.984 271 D CA 1.634 55.629 54.000 -0.008 0.000 0.834 271 D CB -0.174 40.621 40.800 -0.008 0.000 0.955 271 D HN 0.571 nan 8.370 nan 0.000 0.465 272 E N 0.375 120.572 120.200 -0.003 0.000 2.072 272 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 272 E C 2.156 178.755 176.600 -0.002 0.000 0.985 272 E CA 0.549 56.947 56.400 -0.003 0.000 0.801 272 E CB 0.000 29.701 29.700 0.002 0.000 0.750 272 E HN 0.216 nan 8.360 nan 0.000 0.452 273 R N 0.750 121.252 120.500 0.003 0.000 2.081 273 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 273 R C 2.097 178.395 176.300 -0.003 0.000 1.131 273 R CA 1.246 57.350 56.100 0.007 0.000 0.960 273 R CB -0.134 30.176 30.300 0.017 0.000 0.856 273 R HN 0.130 nan 8.270 nan 0.000 0.436 274 N N 0.824 119.519 118.700 -0.009 0.000 2.142 274 N HA -0.174 4.566 4.740 -0.000 0.000 0.186 274 N C 1.767 177.263 175.510 -0.023 0.000 1.023 274 N CA 1.470 54.510 53.050 -0.017 0.000 0.852 274 N CB -0.340 38.135 38.487 -0.019 0.000 0.998 274 N HN 0.367 nan 8.380 nan 0.000 0.424 275 R N 0.922 121.409 120.500 -0.022 0.000 2.091 275 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 275 R C 1.632 177.913 176.300 -0.033 0.000 1.136 275 R CA 1.163 57.246 56.100 -0.028 0.000 0.959 275 R CB -0.398 29.887 30.300 -0.025 0.000 0.856 275 R HN 0.114 nan 8.270 nan 0.000 0.437 276 Q N 1.150 120.933 119.800 -0.028 0.000 2.020 276 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 276 Q C 2.350 178.323 176.000 -0.045 0.000 0.982 276 Q CA 1.654 57.437 55.803 -0.035 0.000 0.838 276 Q CB -0.288 28.437 28.738 -0.023 0.000 0.899 276 Q HN 0.503 nan 8.270 nan 0.000 0.423 277 I N 0.521 121.070 120.570 -0.035 0.000 2.361 277 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 277 I C 2.287 178.380 176.117 -0.040 0.000 1.133 277 I CA 0.861 62.139 61.300 -0.037 0.000 1.413 277 I CB -0.402 37.580 38.000 -0.028 0.000 1.073 277 I HN 0.062 nan 8.210 nan 0.000 0.424 278 A N 0.719 123.514 122.820 -0.042 0.000 1.858 278 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 278 A C 2.226 179.775 177.584 -0.057 0.000 1.190 278 A CA 1.607 53.615 52.037 -0.048 0.000 0.617 278 A CB -0.596 18.376 19.000 -0.047 0.000 0.827 278 A HN 0.398 nan 8.150 nan 0.000 0.443 279 E N -0.301 119.864 120.200 -0.058 0.000 2.085 279 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 279 E C 1.888 178.444 176.600 -0.074 0.000 0.994 279 E CA 1.300 57.661 56.400 -0.065 0.000 0.801 279 E CB -0.340 29.324 29.700 -0.060 0.000 0.743 279 E HN 0.699 nan 8.360 nan 0.000 0.453 280 I N 0.677 121.194 120.570 -0.087 0.000 2.264 280 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 280 I C 2.501 178.580 176.117 -0.063 0.000 1.111 280 I CA 1.198 62.423 61.300 -0.125 0.000 1.382 280 I CB -0.492 37.398 38.000 -0.182 0.000 1.060 280 I HN 0.171 nan 8.210 nan 0.000 0.418 281 G N 0.350 109.131 108.800 -0.031 0.000 2.394 281 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 281 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 281 G C 1.899 176.779 174.900 -0.034 0.000 1.165 281 G CA 0.703 45.806 45.100 0.004 0.000 0.784 281 G HN 0.467 nan 8.290 nan 0.000 0.535 282 A N 0.941 123.717 122.820 -0.073 0.000 1.892 282 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 282 A C 2.665 180.188 177.584 -0.102 0.000 1.188 282 A CA 2.631 54.604 52.037 -0.108 0.000 0.631 282 A CB -1.012 17.927 19.000 -0.101 0.000 0.822 282 A HN 0.504 nan 8.150 nan 0.000 0.447 283 S N -0.688 114.972 115.700 -0.068 0.000 2.368 283 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 283 S C 1.988 176.606 174.600 0.029 0.000 1.030 283 S CA 1.378 59.554 58.200 -0.040 0.000 0.999 283 S CB -0.460 62.743 63.200 0.005 0.000 0.844 283 S HN 0.499 nan 8.310 nan 0.000 0.459 284 L N 1.371 122.640 121.223 0.078 0.000 2.012 284 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 284 L C 2.141 179.185 176.870 0.289 0.000 1.073 284 L CA 2.114 57.077 54.840 0.205 0.000 0.748 284 L CB -1.120 41.087 42.059 0.247 0.000 0.891 284 L HN 0.463 nan 8.230 nan 0.000 0.431 285 I N -0.133 120.526 120.570 0.148 0.000 2.286 285 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 285 I C 2.636 178.795 176.117 0.071 0.000 1.104 285 I CA 1.009 62.363 61.300 0.091 0.000 1.397 285 I CB -0.353 37.422 38.000 -0.375 0.000 1.072 285 I HN 0.306 nan 8.210 nan 0.000 0.417 286 K N 0.688 121.021 120.400 -0.111 0.000 2.044 286 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 286 K C 1.335 177.772 176.600 -0.272 0.000 1.049 286 K CA 1.525 57.650 56.287 -0.270 0.000 0.927 286 K CB -0.055 32.141 32.500 -0.507 0.000 0.713 286 K HN 0.399 nan 8.250 nan 0.000 0.443 287 H N -0.960 118.128 119.070 0.031 0.000 2.605 287 H HA -0.007 4.549 4.556 -0.000 0.000 0.308 287 H C 0.224 175.663 175.328 0.184 0.000 1.080 287 H CA -0.285 55.753 56.048 -0.017 0.000 1.119 287 H CB -0.396 29.127 29.762 -0.400 0.000 1.479 287 H HN 0.320 nan 8.280 nan 0.000 0.537 288 W N 0.000 121.395 121.300 0.158 0.000 2.388 288 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 288 W CA 0.000 57.470 57.345 0.208 0.000 1.226 288 W CB 0.000 29.645 29.460 0.309 0.000 1.126 288 W HN 0.000 nan 8.180 nan 0.000 0.535