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 2o26_1_U DATA FIRST_RESID 36 DATA SEQUENCE PPSIHPAQSE LIVEAGDTLS LTcIDPDFVR WTFKTYFNEM VENKKNEWIQ DATA SEQUENCE EKAEATRTGT YTcSNSNGLT SSIYVFVRDP AKLFLVGLPL FGKEDSDALV DATA SEQUENCE RcPLTDPQVS QYSLIEcDGK SLPTDLTFVP NPKAGITIKN VKRAYHRLcV DATA SEQUENCE RcAAQRDGTW LHSDKFTLKV REAIKAIPVV SVPETSHLLK KGDTFTVVcT DATA SEQUENCE IKDVSTSVNS MWLKMNPQPQ HIAQVKHNSW HRGDFNYERQ ETLTISSARV DATA SEQUENCE DDSGVFMcYA NNTFGSANVT TTLKV 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 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.296 177.300 -0.007 0.000 1.155 36 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 36 P CB 0.000 31.705 31.700 0.008 0.000 0.726 37 P HA 0.177 nan 4.420 nan 0.000 0.267 37 P C -0.189 177.090 177.300 -0.036 0.000 1.195 37 P CA 0.224 63.298 63.100 -0.043 0.000 0.773 37 P CB 0.425 32.080 31.700 -0.075 0.000 0.837 38 S N 2.099 117.765 115.700 -0.056 0.000 2.566 38 S HA 0.452 4.921 4.470 -0.001 0.000 0.324 38 S C -0.373 174.199 174.600 -0.047 0.000 1.081 38 S CA -0.755 57.428 58.200 -0.028 0.000 1.105 38 S CB -0.403 62.786 63.200 -0.018 0.000 0.981 38 S HN 0.210 nan 8.310 nan 0.000 0.464 39 I N 5.900 126.489 120.570 0.032 0.000 2.371 39 I HA 0.234 4.403 4.170 -0.001 0.000 0.290 39 I C 1.479 177.682 176.117 0.144 0.000 1.028 39 I CA -0.669 60.692 61.300 0.102 0.000 1.345 39 I CB 0.763 38.887 38.000 0.206 0.000 1.407 39 I HN 0.765 nan 8.210 nan 0.000 0.501 40 H N 6.239 125.360 119.070 0.084 0.000 2.289 40 H HA -0.063 4.492 4.556 -0.001 0.000 0.296 40 H C -1.241 174.110 175.328 0.039 0.000 1.091 40 H CA 1.007 57.083 56.048 0.048 0.000 1.274 40 H CB -1.313 28.470 29.762 0.037 0.000 1.364 40 H HN 0.382 nan 8.280 nan 0.000 0.490 41 P HA 0.082 nan 4.420 nan 0.000 0.264 41 P C -0.725 176.629 177.300 0.090 0.000 1.537 41 P CA 0.174 63.325 63.100 0.085 0.000 1.189 41 P CB 0.010 31.733 31.700 0.038 0.000 1.687 42 A N 4.580 127.451 122.820 0.085 0.000 3.065 42 A HA 0.063 4.382 4.320 -0.001 0.000 0.262 42 A C 0.481 178.102 177.584 0.062 0.000 1.901 42 A CA 0.270 52.353 52.037 0.078 0.000 1.475 42 A CB -0.987 18.053 19.000 0.068 0.000 0.984 42 A HN 0.550 nan 8.150 nan 0.000 0.618 43 Q N -1.147 118.695 119.800 0.069 0.000 2.391 43 Q HA 0.445 4.785 4.340 -0.001 0.000 0.279 43 Q C 0.276 176.327 176.000 0.084 0.000 1.028 43 Q CA -0.235 55.608 55.803 0.066 0.000 0.836 43 Q CB 0.936 29.707 28.738 0.056 0.000 1.414 43 Q HN 0.336 nan 8.270 nan 0.000 0.397 44 S N 0.800 116.552 115.700 0.085 0.000 2.402 44 S HA -0.050 4.419 4.470 -0.001 0.000 0.229 44 S C 0.146 174.826 174.600 0.135 0.000 1.021 44 S CA 0.833 59.095 58.200 0.104 0.000 0.974 44 S CB -0.139 63.112 63.200 0.085 0.000 0.800 44 S HN 0.630 nan 8.310 nan 0.000 0.484 45 E N 0.083 120.363 120.200 0.135 0.000 2.288 45 E HA 0.710 5.059 4.350 -0.001 0.000 0.268 45 E C -1.504 175.193 176.600 0.163 0.000 0.885 45 E CA -0.662 55.853 56.400 0.192 0.000 0.767 45 E CB 2.407 32.252 29.700 0.240 0.000 1.220 45 E HN 0.245 nan 8.360 nan 0.000 0.427 46 L N 3.260 124.594 121.223 0.186 0.000 2.455 46 L HA 0.559 4.898 4.340 -0.001 0.000 0.264 46 L C -1.685 175.298 176.870 0.189 0.000 0.968 46 L CA -0.611 54.300 54.840 0.118 0.000 0.827 46 L CB 1.311 43.377 42.059 0.013 0.000 1.317 46 L HN 0.589 nan 8.230 nan 0.000 0.407 47 I N 6.010 126.659 120.570 0.132 0.000 2.428 47 I HA 0.314 4.483 4.170 -0.001 0.000 0.279 47 I C -0.278 175.862 176.117 0.038 0.000 1.040 47 I CA -0.502 60.875 61.300 0.129 0.000 1.171 47 I CB 1.682 39.711 38.000 0.048 0.000 1.312 47 I HN 0.325 nan 8.210 nan 0.000 0.470 48 V N 5.610 125.537 119.914 0.022 0.000 2.837 48 V HA 0.424 4.543 4.120 -0.001 0.000 0.310 48 V C -0.158 175.925 176.094 -0.020 0.000 1.059 48 V CA -0.238 62.045 62.300 -0.028 0.000 1.004 48 V CB 2.229 34.003 31.823 -0.082 0.000 1.045 48 V HN 0.618 nan 8.190 nan 0.000 0.465 49 E N 2.901 123.081 120.200 -0.033 0.000 2.216 49 E HA 0.629 4.978 4.350 -0.001 0.000 0.279 49 E C -0.105 176.477 176.600 -0.031 0.000 0.997 49 E CA 0.015 56.398 56.400 -0.028 0.000 0.817 49 E CB 1.506 31.188 29.700 -0.029 0.000 1.096 49 E HN 0.963 nan 8.360 nan 0.000 0.393 50 A N 2.587 125.394 122.820 -0.021 0.000 2.524 50 A HA 0.460 4.779 4.320 -0.001 0.000 0.250 50 A C 1.254 178.826 177.584 -0.021 0.000 1.078 50 A CA 0.884 52.910 52.037 -0.020 0.000 0.761 50 A CB -0.559 18.437 19.000 -0.008 0.000 1.012 50 A HN 0.870 nan 8.150 nan 0.000 0.500 51 G N 2.525 111.310 108.800 -0.025 0.000 2.313 51 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.215 51 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.215 51 G C -0.002 174.881 174.900 -0.028 0.000 1.023 51 G CA 0.277 45.365 45.100 -0.021 0.000 0.626 51 G HN 0.785 nan 8.290 nan 0.000 0.503 52 D N 0.929 121.308 120.400 -0.035 0.000 2.344 52 D HA 0.525 5.164 4.640 -0.001 0.000 0.244 52 D C 0.740 177.007 176.300 -0.055 0.000 1.134 52 D CA 0.702 54.677 54.000 -0.041 0.000 0.930 52 D CB 1.024 41.798 40.800 -0.042 0.000 1.175 52 D HN 0.164 nan 8.370 nan 0.000 0.437 53 T N 0.833 115.354 114.554 -0.055 0.000 2.918 53 T HA 0.275 4.625 4.350 -0.001 0.000 0.302 53 T C -0.583 174.056 174.700 -0.102 0.000 1.045 53 T CA -0.593 61.466 62.100 -0.068 0.000 1.114 53 T CB 0.173 69.010 68.868 -0.051 0.000 0.965 53 T HN 0.175 nan 8.240 nan 0.000 0.540 54 L N 5.426 126.562 121.223 -0.144 0.000 2.372 54 L HA 0.586 4.925 4.340 -0.001 0.000 0.273 54 L C -0.805 175.911 176.870 -0.258 0.000 0.989 54 L CA -0.422 54.284 54.840 -0.224 0.000 0.841 54 L CB 1.255 43.131 42.059 -0.305 0.000 1.225 54 L HN 0.870 nan 8.230 nan 0.000 0.414 55 S N 6.147 121.718 115.700 -0.215 0.000 2.519 55 S HA 0.775 5.244 4.470 -0.001 0.000 0.309 55 S C -0.845 173.637 174.600 -0.198 0.000 1.100 55 S CA -0.905 57.189 58.200 -0.177 0.000 1.059 55 S CB 2.084 65.240 63.200 -0.074 0.000 1.008 55 S HN 0.453 nan 8.310 nan 0.000 0.478 56 L N 2.565 123.635 121.223 -0.254 0.000 2.342 56 L HA 0.760 5.099 4.340 -0.001 0.000 0.271 56 L C -0.098 176.814 176.870 0.070 0.000 1.008 56 L CA -0.299 54.416 54.840 -0.208 0.000 0.818 56 L CB 1.603 43.276 42.059 -0.643 0.000 1.296 56 L HN 0.883 nan 8.230 nan 0.000 0.427 57 T N 0.882 115.593 114.554 0.262 0.000 3.032 57 T HA 0.445 4.795 4.350 -0.001 0.000 0.312 57 T C -0.676 174.131 174.700 0.177 0.000 1.078 57 T CA -0.539 61.717 62.100 0.261 0.000 1.028 57 T CB 1.754 70.702 68.868 0.134 0.000 1.091 57 T HN 0.796 nan 8.240 nan 0.000 0.457 58 c N 2.618 121.228 118.600 0.016 0.000 2.441 58 c HA 0.883 5.452 4.570 -0.001 0.000 0.318 58 c C -0.846 173.012 174.090 -0.387 0.000 1.222 58 c CA -1.046 55.145 56.329 -0.230 0.000 1.474 58 c CB -0.717 41.566 42.510 -0.378 0.000 2.125 58 c HN 0.691 nan 8.230 nan 0.000 0.479 59 I N 4.004 124.373 120.570 -0.334 0.000 2.321 59 I HA 0.611 4.781 4.170 -0.001 0.000 0.291 59 I C 0.094 176.117 176.117 -0.157 0.000 0.998 59 I CA 0.029 61.168 61.300 -0.268 0.000 1.227 59 I CB 0.745 38.599 38.000 -0.244 0.000 1.368 59 I HN 0.810 nan 8.210 nan 0.000 0.466 60 D N 7.191 127.525 120.400 -0.110 0.000 2.878 60 D HA 0.243 4.883 4.640 -0.001 0.000 0.211 60 D C -2.294 174.019 176.300 0.023 0.000 1.271 60 D CA -0.964 53.022 54.000 -0.023 0.000 0.845 60 D CB 3.141 43.951 40.800 0.017 0.000 1.679 60 D HN 0.111 nan 8.370 nan 0.000 0.536 61 P HA 0.018 nan 4.420 nan 0.000 0.220 61 P C -0.113 177.213 177.300 0.045 0.000 1.148 61 P CA 0.874 63.990 63.100 0.026 0.000 0.803 61 P CB 0.332 32.039 31.700 0.012 0.000 0.782 62 D N -1.319 119.108 120.400 0.045 0.000 2.755 62 D HA 0.115 4.754 4.640 -0.001 0.000 0.257 62 D C -0.161 176.166 176.300 0.045 0.000 1.291 62 D CA -0.514 53.505 54.000 0.031 0.000 0.836 62 D CB -0.769 40.033 40.800 0.004 0.000 1.059 62 D HN 0.093 nan 8.370 nan 0.000 0.486 63 F N 0.921 120.826 119.950 -0.075 0.000 2.518 63 F HA 0.093 4.619 4.527 -0.001 0.000 0.359 63 F C 0.812 176.561 175.800 -0.085 0.000 1.118 63 F CA 0.011 57.948 58.000 -0.104 0.000 1.287 63 F CB 0.852 39.780 39.000 -0.119 0.000 1.132 63 F HN -0.165 nan 8.300 nan 0.000 0.587 64 V N 3.839 123.111 119.914 -1.071 0.000 3.240 64 V HA 0.346 4.466 4.120 -0.001 0.000 0.218 64 V C 0.182 175.537 176.094 -1.231 0.000 1.190 64 V CA 0.327 62.110 62.300 -0.861 0.000 1.280 64 V CB -0.124 31.440 31.823 -0.431 0.000 1.244 64 V HN 0.817 nan 8.190 nan 0.000 0.512 65 R N -1.073 118.829 120.500 -0.996 0.000 2.766 65 R HA 0.260 4.599 4.340 -0.001 0.000 0.270 65 R C -2.415 173.828 176.300 -0.095 0.000 1.035 65 R CA -0.766 55.027 56.100 -0.511 0.000 0.911 65 R CB 0.943 31.125 30.300 -0.196 0.000 1.243 65 R HN 0.280 nan 8.270 nan 0.000 0.460 66 W N 0.234 121.624 121.300 0.151 0.000 2.496 66 W HA 0.567 5.226 4.660 -0.001 0.000 0.327 66 W C -0.290 176.411 176.519 0.303 0.000 1.086 66 W CA -0.422 57.129 57.345 0.343 0.000 1.222 66 W CB 2.545 32.293 29.460 0.481 0.000 1.304 66 W HN 0.410 nan 8.180 nan 0.000 0.547 67 T N 3.626 118.625 114.554 0.741 0.000 2.893 67 T HA 0.535 4.884 4.350 -0.001 0.000 0.291 67 T C -1.925 173.088 174.700 0.523 0.000 1.028 67 T CA -0.433 61.962 62.100 0.492 0.000 0.995 67 T CB 1.250 70.281 68.868 0.271 0.000 1.051 67 T HN 0.151 nan 8.240 nan 0.000 0.470 68 F N 2.349 122.392 119.950 0.156 0.000 2.585 68 F HA 0.525 5.052 4.527 -0.001 0.000 0.319 68 F C -0.865 174.858 175.800 -0.129 0.000 1.165 68 F CA -1.064 56.827 58.000 -0.181 0.000 0.949 68 F CB 1.359 40.138 39.000 -0.369 0.000 1.218 68 F HN 0.309 nan 8.300 nan 0.000 0.453 69 K N 4.568 124.463 120.400 -0.841 0.000 2.262 69 K HA 0.395 4.714 4.320 -0.001 0.000 0.282 69 K C -0.145 175.765 176.600 -1.149 0.000 1.066 69 K CA -0.298 55.556 56.287 -0.723 0.000 0.901 69 K CB 1.071 33.345 32.500 -0.377 0.000 1.089 69 K HN 0.708 nan 8.250 nan 0.000 0.476 70 T N 2.155 116.271 114.554 -0.730 0.000 2.828 70 T HA -0.044 4.305 4.350 -0.001 0.000 0.290 70 T C 1.006 175.590 174.700 -0.193 0.000 1.019 70 T CA -0.344 61.502 62.100 -0.424 0.000 1.031 70 T CB 0.332 69.180 68.868 -0.033 0.000 1.001 70 T HN 0.526 nan 8.240 nan 0.000 0.531 71 Y N 1.106 121.299 120.300 -0.179 0.000 2.114 71 Y HA -0.066 4.483 4.550 -0.001 0.000 0.282 71 Y C 0.392 176.066 175.900 -0.376 0.000 1.165 71 Y CA 1.156 59.077 58.100 -0.298 0.000 1.148 71 Y CB -0.496 37.706 38.460 -0.429 0.000 0.972 71 Y HN 0.509 nan 8.280 nan 0.000 0.504 72 F N 1.775 121.697 119.950 -0.046 0.000 2.413 72 F HA 0.170 4.697 4.527 -0.001 0.000 0.359 72 F C 0.457 176.191 175.800 -0.110 0.000 1.122 72 F CA -0.884 57.056 58.000 -0.101 0.000 1.160 72 F CB -0.240 38.777 39.000 0.027 0.000 1.146 72 F HN -0.077 nan 8.300 nan 0.000 0.514 73 N N 4.354 123.036 118.700 -0.029 0.000 2.328 73 N HA -0.079 4.661 4.740 -0.001 0.000 0.290 73 N C -0.884 174.621 175.510 -0.008 0.000 1.355 73 N CA 0.640 53.658 53.050 -0.052 0.000 1.009 73 N CB -0.134 38.315 38.487 -0.064 0.000 1.426 73 N HN 0.621 nan 8.380 nan 0.000 0.488 74 E N 1.950 122.134 120.200 -0.026 0.000 2.356 74 E HA 0.330 4.679 4.350 -0.001 0.000 0.275 74 E C -0.670 175.903 176.600 -0.045 0.000 0.904 74 E CA -0.847 55.549 56.400 -0.006 0.000 0.757 74 E CB 1.362 31.090 29.700 0.047 0.000 1.232 74 E HN 0.259 nan 8.360 nan 0.000 0.442 75 M N 2.416 122.016 119.600 0.000 0.000 2.044 75 M HA 0.315 4.794 4.480 -0.001 0.000 0.333 75 M C -0.647 175.715 176.300 0.105 0.000 1.004 75 M CA -0.834 54.481 55.300 0.025 0.000 0.954 75 M CB 0.848 33.466 32.600 0.031 0.000 1.468 75 M HN 0.244 nan 8.290 nan 0.000 0.414 76 V N 2.809 122.844 119.914 0.202 0.000 2.546 76 V HA 0.317 4.436 4.120 -0.001 0.000 0.284 76 V C 0.346 176.633 176.094 0.322 0.000 1.050 76 V CA -0.473 62.016 62.300 0.314 0.000 0.981 76 V CB 1.437 33.588 31.823 0.547 0.000 0.990 76 V HN 0.777 nan 8.190 nan 0.000 0.474 77 E N 3.685 123.978 120.200 0.155 0.000 2.256 77 E HA 0.444 4.793 4.350 -0.001 0.000 0.267 77 E C -1.111 175.382 176.600 -0.178 0.000 0.892 77 E CA -0.748 55.682 56.400 0.050 0.000 0.775 77 E CB 1.625 31.346 29.700 0.035 0.000 1.207 77 E HN 0.682 nan 8.360 nan 0.000 0.420 78 N N 2.800 121.356 118.700 -0.239 0.000 2.454 78 N HA 0.163 4.902 4.740 -0.001 0.000 0.291 78 N C -1.002 174.494 175.510 -0.023 0.000 1.079 78 N CA -0.305 52.522 53.050 -0.372 0.000 0.893 78 N CB 1.441 39.274 38.487 -1.090 0.000 1.512 78 N HN 0.437 nan 8.380 nan 0.000 0.497 79 K N 1.601 121.994 120.400 -0.012 0.000 2.469 79 K HA 0.182 4.501 4.320 -0.001 0.000 0.201 79 K C -0.213 176.549 176.600 0.271 0.000 1.028 79 K CA -0.084 56.237 56.287 0.057 0.000 1.170 79 K CB 0.422 32.910 32.500 -0.019 0.000 0.874 79 K HN 0.217 nan 8.250 nan 0.000 0.507 80 K N 0.672 121.261 120.400 0.316 0.000 2.156 80 K HA 0.222 4.541 4.320 -0.001 0.000 0.254 80 K C 0.528 177.287 176.600 0.265 0.000 0.950 80 K CA -0.582 55.873 56.287 0.280 0.000 0.849 80 K CB 1.159 33.721 32.500 0.103 0.000 1.100 80 K HN -0.145 nan 8.250 nan 0.000 0.434 81 N N 1.592 120.251 118.700 -0.068 0.000 2.104 81 N HA -0.170 4.569 4.740 -0.001 0.000 0.190 81 N C -0.018 175.513 175.510 0.035 0.000 1.024 81 N CA 1.277 54.068 53.050 -0.433 0.000 0.853 81 N CB 0.326 38.610 38.487 -0.338 0.000 1.008 81 N HN 0.636 nan 8.380 nan 0.000 0.424 82 E N -0.551 119.717 120.200 0.113 0.000 2.151 82 E HA 0.112 4.461 4.350 -0.001 0.000 0.275 82 E C -1.023 175.685 176.600 0.180 0.000 0.936 82 E CA -0.783 55.720 56.400 0.171 0.000 0.777 82 E CB 1.087 30.842 29.700 0.090 0.000 1.108 82 E HN 0.035 nan 8.360 nan 0.000 0.401 83 W N 7.041 128.269 121.300 -0.120 0.000 2.288 83 W HA 0.335 4.994 4.660 -0.001 0.000 0.325 83 W C -0.803 175.581 176.519 -0.225 0.000 1.019 83 W CA -2.015 55.185 57.345 -0.241 0.000 1.403 83 W CB 0.224 29.326 29.460 -0.597 0.000 1.226 83 W HN 0.624 nan 8.180 nan 0.000 0.391 84 I N 2.756 123.480 120.570 0.256 0.000 2.365 84 I HA 0.425 4.594 4.170 -0.001 0.000 0.291 84 I C -0.389 175.799 176.117 0.118 0.000 1.004 84 I CA -0.698 60.664 61.300 0.103 0.000 1.311 84 I CB 1.556 39.594 38.000 0.062 0.000 1.401 84 I HN 0.234 nan 8.210 nan 0.000 0.491 85 Q N 4.366 124.146 119.800 -0.034 0.000 2.464 85 Q HA 0.331 4.671 4.340 -0.001 0.000 0.256 85 Q C -1.311 174.654 176.000 -0.057 0.000 1.020 85 Q CA -0.398 55.367 55.803 -0.063 0.000 0.716 85 Q CB 1.399 30.000 28.738 -0.229 0.000 1.230 85 Q HN 0.653 nan 8.270 nan 0.000 0.494 86 E N 1.763 121.954 120.200 -0.016 0.000 2.338 86 E HA 0.206 4.555 4.350 -0.001 0.000 0.272 86 E C -0.578 176.009 176.600 -0.022 0.000 1.029 86 E CA -0.441 55.948 56.400 -0.019 0.000 0.872 86 E CB 0.679 30.378 29.700 -0.002 0.000 1.015 86 E HN 0.278 nan 8.360 nan 0.000 0.417 87 K N 1.467 121.850 120.400 -0.027 0.000 3.419 87 K HA -0.229 4.090 4.320 -0.001 0.000 0.272 87 K C -0.896 175.685 176.600 -0.031 0.000 0.973 87 K CA 0.610 56.883 56.287 -0.024 0.000 0.749 87 K CB -1.634 30.860 32.500 -0.010 0.000 1.403 87 K HN 0.671 nan 8.250 nan 0.000 0.456 88 A N 1.790 124.577 122.820 -0.055 0.000 2.566 88 A HA 0.109 4.428 4.320 -0.001 0.000 0.245 88 A C 0.234 177.791 177.584 -0.046 0.000 1.056 88 A CA 0.590 52.582 52.037 -0.075 0.000 0.757 88 A CB 0.084 19.014 19.000 -0.117 0.000 0.979 88 A HN 0.514 nan 8.150 nan 0.000 0.508 89 E N 1.445 121.624 120.200 -0.034 0.000 2.248 89 E HA 0.457 4.806 4.350 -0.001 0.000 0.272 89 E C 1.241 177.843 176.600 0.003 0.000 1.008 89 E CA -0.051 56.347 56.400 -0.004 0.000 0.856 89 E CB 1.339 31.050 29.700 0.019 0.000 1.120 89 E HN 0.726 nan 8.360 nan 0.000 0.397 90 A N 1.541 124.373 122.820 0.021 0.000 1.978 90 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 90 A C 2.110 179.727 177.584 0.056 0.000 1.170 90 A CA 2.248 54.306 52.037 0.035 0.000 0.636 90 A CB -1.127 17.895 19.000 0.037 0.000 0.810 90 A HN 0.765 nan 8.150 nan 0.000 0.448 91 T N -3.038 111.560 114.554 0.072 0.000 2.977 91 T HA -0.078 4.271 4.350 -0.001 0.000 0.271 91 T C 1.604 176.421 174.700 0.195 0.000 1.105 91 T CA 0.961 63.137 62.100 0.127 0.000 1.116 91 T CB -0.284 68.676 68.868 0.154 0.000 0.878 91 T HN 0.337 nan 8.240 nan 0.000 0.509 92 R N 1.356 121.912 120.500 0.092 0.000 2.313 92 R HA 0.171 4.510 4.340 -0.001 0.000 0.199 92 R C 0.431 176.736 176.300 0.008 0.000 0.958 92 R CA 0.125 56.204 56.100 -0.035 0.000 1.047 92 R CB -0.694 29.476 30.300 -0.217 0.000 0.955 92 R HN 0.400 nan 8.270 nan 0.000 0.481 93 T N 0.778 115.387 114.554 0.092 0.000 2.928 93 T HA 0.388 4.737 4.350 -0.001 0.000 0.305 93 T C 0.617 175.333 174.700 0.028 0.000 1.035 93 T CA 0.862 62.973 62.100 0.019 0.000 1.145 93 T CB 1.215 70.121 68.868 0.063 0.000 0.963 93 T HN 0.523 nan 8.240 nan 0.000 0.545 94 G N 1.344 109.921 108.800 -0.371 0.000 2.369 94 G HA2 0.309 4.268 3.960 -0.001 0.000 0.293 94 G HA3 0.309 4.268 3.960 -0.001 0.000 0.293 94 G C -0.505 173.923 174.900 -0.786 0.000 1.301 94 G CA -0.384 44.373 45.100 -0.570 0.000 0.913 94 G HN 0.810 nan 8.290 nan 0.000 0.540 95 T N -0.582 113.690 114.554 -0.470 0.000 2.771 95 T HA 0.649 4.998 4.350 -0.001 0.000 0.291 95 T C -0.945 173.754 174.700 -0.001 0.000 0.954 95 T CA -0.267 61.758 62.100 -0.126 0.000 1.045 95 T CB 0.279 69.214 68.868 0.111 0.000 0.917 95 T HN 0.506 nan 8.240 nan 0.000 0.484 96 Y N 2.918 123.280 120.300 0.103 0.000 2.328 96 Y HA 0.465 5.014 4.550 -0.001 0.000 0.337 96 Y C 0.948 177.104 175.900 0.426 0.000 1.008 96 Y CA -0.726 57.519 58.100 0.241 0.000 1.129 96 Y CB 1.895 40.329 38.460 -0.045 0.000 1.185 96 Y HN 0.609 nan 8.280 nan 0.000 0.476 97 T N 2.730 117.651 114.554 0.612 0.000 2.807 97 T HA 0.270 4.619 4.350 -0.001 0.000 0.279 97 T C -0.957 173.962 174.700 0.365 0.000 0.993 97 T CA -0.590 61.769 62.100 0.430 0.000 0.970 97 T CB 0.859 69.871 68.868 0.240 0.000 0.950 97 T HN 0.781 nan 8.240 nan 0.000 0.441 98 c N 4.085 122.682 118.600 -0.004 0.000 2.285 98 c HA 0.682 5.251 4.570 -0.001 0.000 0.335 98 c C 0.424 174.435 174.090 -0.132 0.000 1.267 98 c CA -0.332 55.754 56.329 -0.404 0.000 1.762 98 c CB -1.149 40.942 42.510 -0.699 0.000 2.365 98 c HN 0.891 nan 8.230 nan 0.000 0.527 99 S N 5.155 120.786 115.700 -0.115 0.000 2.525 99 S HA 0.401 4.870 4.470 -0.001 0.000 0.290 99 S C -0.416 174.113 174.600 -0.118 0.000 1.152 99 S CA -0.420 57.722 58.200 -0.096 0.000 1.072 99 S CB 0.977 64.117 63.200 -0.101 0.000 1.027 99 S HN 0.922 nan 8.310 nan 0.000 0.500 100 N N -0.001 118.653 118.700 -0.076 0.000 2.384 100 N HA 0.259 4.998 4.740 -0.001 0.000 0.301 100 N C 0.820 176.287 175.510 -0.071 0.000 1.133 100 N CA -0.319 52.695 53.050 -0.060 0.000 0.853 100 N CB 1.337 39.808 38.487 -0.028 0.000 1.241 100 N HN 0.475 nan 8.380 nan 0.000 0.502 101 S N 1.003 116.664 115.700 -0.065 0.000 2.489 101 S HA -0.042 4.427 4.470 -0.001 0.000 0.228 101 S C 1.264 175.841 174.600 -0.039 0.000 0.995 101 S CA 0.977 59.141 58.200 -0.061 0.000 0.934 101 S CB -0.380 62.788 63.200 -0.054 0.000 0.771 101 S HN 0.667 nan 8.310 nan 0.000 0.522 102 N N -0.327 118.356 118.700 -0.028 0.000 2.376 102 N HA 0.083 4.822 4.740 -0.001 0.000 0.177 102 N C 0.940 176.438 175.510 -0.019 0.000 1.024 102 N CA 0.752 53.790 53.050 -0.019 0.000 0.893 102 N CB 0.114 38.593 38.487 -0.013 0.000 0.980 102 N HN 0.512 nan 8.380 nan 0.000 0.439 103 G N 0.406 109.193 108.800 -0.023 0.000 2.151 103 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.140 103 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.140 103 G C -0.440 174.453 174.900 -0.012 0.000 1.020 103 G CA -0.442 44.647 45.100 -0.018 0.000 0.688 103 G HN 0.094 nan 8.290 nan 0.000 0.500 104 L N 1.399 122.614 121.223 -0.013 0.000 2.344 104 L HA 0.854 5.193 4.340 -0.001 0.000 0.272 104 L C 0.728 177.594 176.870 -0.007 0.000 1.035 104 L CA -0.408 54.429 54.840 -0.006 0.000 0.807 104 L CB 2.016 44.073 42.059 -0.004 0.000 1.237 104 L HN 0.334 nan 8.230 nan 0.000 0.442 105 T N -1.945 112.612 114.554 0.005 0.000 2.906 105 T HA 0.686 5.035 4.350 -0.001 0.000 0.295 105 T C -0.613 174.102 174.700 0.026 0.000 1.061 105 T CA -0.786 61.321 62.100 0.012 0.000 1.000 105 T CB 1.940 70.825 68.868 0.027 0.000 1.103 105 T HN 0.412 nan 8.240 nan 0.000 0.486 106 S N 1.236 116.956 115.700 0.034 0.000 2.619 106 S HA 0.744 5.213 4.470 -0.001 0.000 0.280 106 S C -0.559 174.112 174.600 0.118 0.000 1.150 106 S CA -0.919 57.316 58.200 0.059 0.000 0.978 106 S CB 1.615 64.836 63.200 0.035 0.000 1.041 106 S HN 1.124 nan 8.310 nan 0.000 0.485 107 S N 2.523 118.312 115.700 0.147 0.000 2.607 107 S HA 0.860 5.329 4.470 -0.001 0.000 0.303 107 S C -0.668 174.064 174.600 0.220 0.000 1.086 107 S CA -0.805 57.525 58.200 0.217 0.000 0.995 107 S CB 1.536 64.851 63.200 0.192 0.000 1.084 107 S HN 0.761 nan 8.310 nan 0.000 0.507 108 I N 1.610 122.341 120.570 0.268 0.000 2.571 108 I HA 0.443 4.613 4.170 -0.001 0.000 0.289 108 I C -1.999 174.245 176.117 0.212 0.000 1.115 108 I CA -0.985 60.444 61.300 0.214 0.000 1.045 108 I CB 1.571 39.673 38.000 0.171 0.000 1.238 108 I HN 0.914 nan 8.210 nan 0.000 0.424 109 Y N 7.128 127.467 120.300 0.065 0.000 2.336 109 Y HA 0.545 5.094 4.550 -0.001 0.000 0.335 109 Y C -0.803 175.039 175.900 -0.098 0.000 1.046 109 Y CA 0.008 58.097 58.100 -0.018 0.000 1.198 109 Y CB 1.248 39.637 38.460 -0.117 0.000 1.182 109 Y HN 0.304 nan 8.280 nan 0.000 0.502 110 V N 7.184 126.900 119.914 -0.330 0.000 2.555 110 V HA 0.327 4.446 4.120 -0.001 0.000 0.302 110 V C -0.951 174.965 176.094 -0.296 0.000 1.038 110 V CA -0.954 61.213 62.300 -0.221 0.000 0.887 110 V CB 1.375 33.027 31.823 -0.285 0.000 0.991 110 V HN 0.538 nan 8.190 nan 0.000 0.434 111 F N 3.092 123.067 119.950 0.041 0.000 2.361 111 F HA 0.466 4.992 4.527 -0.001 0.000 0.364 111 F C 0.261 176.048 175.800 -0.022 0.000 1.117 111 F CA -0.650 57.381 58.000 0.051 0.000 1.071 111 F CB 1.761 40.798 39.000 0.062 0.000 1.188 111 F HN 0.173 nan 8.300 nan 0.000 0.464 112 V N 5.220 125.208 119.914 0.123 0.000 2.258 112 V HA 0.233 4.353 4.120 -0.001 0.000 0.258 112 V C 0.710 176.838 176.094 0.057 0.000 1.121 112 V CA -0.727 61.598 62.300 0.042 0.000 0.942 112 V CB -0.070 31.742 31.823 -0.018 0.000 1.170 112 V HN 0.606 nan 8.190 nan 0.000 0.487 113 R N 2.986 123.517 120.500 0.052 0.000 2.537 113 R HA 0.046 4.386 4.340 -0.001 0.000 0.281 113 R C -0.366 175.935 176.300 0.001 0.000 0.988 113 R CA 0.575 56.684 56.100 0.014 0.000 1.077 113 R CB 0.288 30.575 30.300 -0.022 0.000 0.932 113 R HN 0.645 nan 8.270 nan 0.000 0.409 114 D N 4.088 124.488 120.400 -0.000 0.000 2.787 114 D HA 0.238 4.877 4.640 -0.001 0.000 0.246 114 D C -2.074 174.225 176.300 -0.002 0.000 1.150 114 D CA -2.022 51.980 54.000 0.004 0.000 0.864 114 D CB 2.318 43.129 40.800 0.018 0.000 1.481 114 D HN 0.162 nan 8.370 nan 0.000 0.509 115 P HA 0.014 nan 4.420 nan 0.000 0.215 115 P C 0.912 178.224 177.300 0.020 0.000 1.157 115 P CA 1.096 64.195 63.100 -0.001 0.000 0.859 115 P CB 0.382 32.080 31.700 -0.003 0.000 0.786 116 A N 0.046 122.883 122.820 0.029 0.000 1.840 116 A HA -0.095 4.224 4.320 -0.001 0.000 0.214 116 A C 1.503 179.130 177.584 0.073 0.000 1.198 116 A CA 1.132 53.197 52.037 0.046 0.000 0.608 116 A CB -1.000 18.022 19.000 0.037 0.000 0.839 116 A HN 0.059 nan 8.150 nan 0.000 0.443 117 K N 1.137 121.576 120.400 0.065 0.000 2.278 117 K HA 0.280 4.599 4.320 -0.001 0.000 0.237 117 K C 0.687 177.343 176.600 0.093 0.000 1.229 117 K CA -0.239 56.101 56.287 0.088 0.000 1.155 117 K CB 0.026 32.562 32.500 0.060 0.000 1.590 117 K HN 0.490 nan 8.250 nan 0.000 0.290 118 L N 1.422 122.729 121.223 0.141 0.000 2.056 118 L HA 0.014 4.353 4.340 -0.001 0.000 0.207 118 L C -0.153 176.670 176.870 -0.078 0.000 1.078 118 L CA 1.309 56.148 54.840 -0.002 0.000 0.749 118 L CB 0.243 42.282 42.059 -0.033 0.000 0.901 118 L HN 0.231 nan 8.230 nan 0.000 0.433 119 F N -0.248 119.741 119.950 0.065 0.000 2.458 119 F HA 0.401 4.927 4.527 -0.001 0.000 0.330 119 F C 0.006 175.834 175.800 0.046 0.000 1.082 119 F CA -0.889 57.167 58.000 0.094 0.000 0.995 119 F CB 1.037 40.134 39.000 0.162 0.000 1.170 119 F HN -0.268 nan 8.300 nan 0.000 0.478 120 L N 3.587 124.927 121.223 0.194 0.000 2.265 120 L HA 0.595 4.934 4.340 -0.001 0.000 0.288 120 L C -0.387 176.390 176.870 -0.155 0.000 1.058 120 L CA -0.544 54.245 54.840 -0.085 0.000 0.809 120 L CB 1.032 42.975 42.059 -0.194 0.000 1.179 120 L HN 0.401 nan 8.230 nan 0.000 0.429 121 V N 1.597 121.363 119.914 -0.246 0.000 3.158 121 V HA 0.821 4.941 4.120 -0.001 0.000 0.315 121 V C 0.670 176.625 176.094 -0.232 0.000 1.148 121 V CA 0.264 62.516 62.300 -0.080 0.000 1.042 121 V CB 1.804 33.620 31.823 -0.011 0.000 1.101 121 V HN 0.948 nan 8.190 nan 0.000 0.448 122 G N 0.612 109.469 108.800 0.094 0.000 3.110 122 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.205 122 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.205 122 G C -0.432 174.736 174.900 0.448 0.000 1.019 122 G CA -0.327 44.963 45.100 0.317 0.000 0.826 122 G HN 0.436 nan 8.290 nan 0.000 0.481 123 L N 1.896 123.395 121.223 0.461 0.000 2.352 123 L HA 0.621 4.960 4.340 -0.001 0.000 0.269 123 L C -1.741 175.300 176.870 0.286 0.000 1.034 123 L CA -2.059 52.970 54.840 0.314 0.000 0.806 123 L CB 1.635 43.759 42.059 0.107 0.000 1.244 123 L HN -0.025 nan 8.230 nan 0.000 0.447 124 P HA 0.243 nan 4.420 nan 0.000 0.289 124 P C -1.264 176.215 177.300 0.299 0.000 1.299 124 P CA -0.519 62.737 63.100 0.260 0.000 0.766 124 P CB 0.601 32.548 31.700 0.413 0.000 1.226 125 L N 0.965 122.247 121.223 0.098 0.000 2.353 125 L HA 0.433 4.772 4.340 -0.001 0.000 0.270 125 L C -1.249 175.543 176.870 -0.131 0.000 1.003 125 L CA -0.422 54.466 54.840 0.081 0.000 0.862 125 L CB -0.041 42.069 42.059 0.084 0.000 1.221 125 L HN 0.267 nan 8.230 nan 0.000 0.430 126 F N 1.534 121.534 119.950 0.082 0.000 2.541 126 F HA 0.858 5.384 4.527 -0.001 0.000 0.331 126 F C 0.762 176.607 175.800 0.074 0.000 1.057 126 F CA -0.664 57.382 58.000 0.077 0.000 0.975 126 F CB 2.252 41.289 39.000 0.062 0.000 1.246 126 F HN 0.319 nan 8.300 nan 0.000 0.484 127 G N 1.492 110.456 108.800 0.274 0.000 2.716 127 G HA2 0.447 4.406 3.960 -0.001 0.000 0.299 127 G HA3 0.447 4.406 3.960 -0.001 0.000 0.299 127 G C -2.216 172.789 174.900 0.175 0.000 1.450 127 G CA -0.958 44.254 45.100 0.188 0.000 0.968 127 G HN 0.500 nan 8.290 nan 0.000 0.566 128 K N 0.913 121.394 120.400 0.134 0.000 2.144 128 K HA 0.424 4.744 4.320 -0.001 0.000 0.270 128 K C 0.477 177.132 176.600 0.092 0.000 1.005 128 K CA -0.590 55.762 56.287 0.109 0.000 0.932 128 K CB 1.134 33.681 32.500 0.079 0.000 1.021 128 K HN 0.545 nan 8.250 nan 0.000 0.462 129 E N 2.216 122.457 120.200 0.069 0.000 2.384 129 E HA -0.056 4.293 4.350 -0.001 0.000 0.266 129 E C -0.698 175.913 176.600 0.018 0.000 1.012 129 E CA 0.364 56.781 56.400 0.028 0.000 0.901 129 E CB 0.254 29.936 29.700 -0.029 0.000 0.967 129 E HN 0.680 nan 8.360 nan 0.000 0.435 130 D N 1.321 121.730 120.400 0.015 0.000 3.090 130 D HA -0.173 4.466 4.640 -0.001 0.000 0.215 130 D C -0.468 175.854 176.300 0.036 0.000 1.140 130 D CA 1.247 55.256 54.000 0.016 0.000 0.937 130 D CB -1.364 39.436 40.800 -0.001 0.000 1.108 130 D HN 0.292 nan 8.370 nan 0.000 0.420 131 S N -1.255 114.477 115.700 0.054 0.000 2.900 131 S HA 0.517 4.986 4.470 -0.001 0.000 0.320 131 S C -1.145 173.499 174.600 0.073 0.000 1.130 131 S CA -0.617 57.617 58.200 0.057 0.000 0.863 131 S CB 1.929 65.162 63.200 0.056 0.000 1.295 131 S HN -0.040 nan 8.310 nan 0.000 0.596 132 D N 0.719 121.159 120.400 0.067 0.000 2.385 132 D HA 0.705 5.344 4.640 -0.001 0.000 0.254 132 D C -0.890 175.457 176.300 0.078 0.000 1.053 132 D CA -0.184 53.859 54.000 0.071 0.000 0.992 132 D CB 1.626 42.460 40.800 0.056 0.000 1.145 132 D HN 0.653 nan 8.370 nan 0.000 0.523 133 A N 1.209 124.071 122.820 0.070 0.000 2.530 133 A HA 0.323 4.642 4.320 -0.001 0.000 0.279 133 A C -0.978 176.626 177.584 0.034 0.000 1.109 133 A CA -0.619 51.459 52.037 0.069 0.000 0.763 133 A CB 0.602 19.650 19.000 0.079 0.000 1.257 133 A HN 0.488 nan 8.150 nan 0.000 0.424 134 L N 3.936 125.178 121.223 0.032 0.000 2.315 134 L HA 0.333 4.672 4.340 -0.001 0.000 0.283 134 L C -0.481 176.364 176.870 -0.041 0.000 1.089 134 L CA -0.313 54.528 54.840 0.001 0.000 0.833 134 L CB 1.121 43.188 42.059 0.013 0.000 1.170 134 L HN 0.459 nan 8.230 nan 0.000 0.442 135 V N 6.736 126.573 119.914 -0.129 0.000 2.287 135 V HA 0.148 4.267 4.120 -0.001 0.000 0.246 135 V C 0.909 176.810 176.094 -0.320 0.000 1.165 135 V CA -0.327 61.775 62.300 -0.331 0.000 1.088 135 V CB -0.236 31.302 31.823 -0.475 0.000 1.242 135 V HN 0.687 nan 8.190 nan 0.000 0.497 136 R N 3.421 123.842 120.500 -0.131 0.000 2.842 136 R HA 0.056 4.396 4.340 -0.001 0.000 0.260 136 R C 0.215 176.668 176.300 0.254 0.000 1.495 136 R CA 0.005 56.152 56.100 0.079 0.000 1.024 136 R CB -0.515 29.832 30.300 0.078 0.000 1.147 136 R HN 0.859 nan 8.270 nan 0.000 0.553 137 c N 0.585 119.282 118.600 0.162 0.000 3.335 137 c HA 0.454 5.024 4.570 -0.001 0.000 0.217 137 c C -2.545 171.768 174.090 0.371 0.000 1.330 137 c CA -3.086 53.440 56.329 0.328 0.000 1.470 137 c CB 0.215 42.880 42.510 0.258 0.000 1.806 137 c HN 0.339 nan 8.230 nan 0.000 0.468 138 P HA 0.371 nan 4.420 nan 0.000 0.274 138 P C -0.079 177.283 177.300 0.105 0.000 1.237 138 P CA 0.235 63.466 63.100 0.218 0.000 0.793 138 P CB 0.768 32.608 31.700 0.233 0.000 0.977 139 L N -0.791 120.415 121.223 -0.029 0.000 2.352 139 L HA 0.639 4.979 4.340 -0.001 0.000 0.269 139 L C 1.117 178.036 176.870 0.081 0.000 1.034 139 L CA -0.599 54.142 54.840 -0.164 0.000 0.806 139 L CB 0.859 42.614 42.059 -0.506 0.000 1.244 139 L HN 0.306 nan 8.230 nan 0.000 0.447 140 T N -4.540 110.022 114.554 0.012 0.000 3.069 140 T HA 0.126 4.475 4.350 -0.001 0.000 0.252 140 T C 0.084 174.787 174.700 0.006 0.000 1.053 140 T CA 0.029 62.207 62.100 0.131 0.000 0.964 140 T CB -0.199 68.708 68.868 0.065 0.000 1.005 140 T HN 0.636 nan 8.240 nan 0.000 0.532 141 D N 1.941 122.225 120.400 -0.194 0.000 2.473 141 D HA 0.323 4.962 4.640 -0.001 0.000 0.253 141 D C -2.112 173.897 176.300 -0.486 0.000 1.233 141 D CA -2.335 51.478 54.000 -0.310 0.000 0.908 141 D CB 2.425 43.089 40.800 -0.227 0.000 1.170 141 D HN -0.058 nan 8.370 nan 0.000 0.558 142 P HA -0.029 nan 4.420 nan 0.000 0.236 142 P C 0.474 177.516 177.300 -0.429 0.000 1.177 142 P CA 0.229 62.892 63.100 -0.729 0.000 0.773 142 P CB 0.415 31.419 31.700 -1.159 0.000 0.878 143 Q N 1.370 120.959 119.800 -0.351 0.000 3.170 143 Q HA 0.290 4.629 4.340 -0.001 0.000 0.346 143 Q C -0.419 175.453 176.000 -0.213 0.000 1.333 143 Q CA -0.325 55.335 55.803 -0.238 0.000 0.958 143 Q CB -0.478 28.144 28.738 -0.193 0.000 1.600 143 Q HN 0.035 nan 8.270 nan 0.000 0.482 144 V N -2.018 117.761 119.914 -0.225 0.000 3.049 144 V HA 0.812 4.931 4.120 -0.001 0.000 0.309 144 V C -0.493 175.502 176.094 -0.164 0.000 1.148 144 V CA -0.820 61.358 62.300 -0.204 0.000 0.990 144 V CB 1.917 33.599 31.823 -0.235 0.000 1.039 144 V HN 0.325 nan 8.190 nan 0.000 0.430 145 S N 1.128 116.730 115.700 -0.162 0.000 2.704 145 S HA 0.647 5.117 4.470 -0.001 0.000 0.305 145 S C -0.069 174.472 174.600 -0.098 0.000 1.107 145 S CA -0.202 57.931 58.200 -0.111 0.000 0.993 145 S CB 1.355 64.485 63.200 -0.117 0.000 1.110 145 S HN 1.323 nan 8.310 nan 0.000 0.534 146 Q N -1.104 118.701 119.800 0.007 0.000 2.475 146 Q HA -0.232 4.107 4.340 -0.001 0.000 0.280 146 Q C -1.188 174.963 176.000 0.252 0.000 1.234 146 Q CA 0.558 56.433 55.803 0.120 0.000 0.873 146 Q CB -1.897 26.875 28.738 0.056 0.000 1.256 146 Q HN 0.677 nan 8.270 nan 0.000 0.475 147 Y N 1.532 121.888 120.300 0.094 0.000 2.637 147 Y HA 0.277 4.826 4.550 -0.001 0.000 0.350 147 Y C 0.335 176.367 175.900 0.220 0.000 1.069 147 Y CA 0.551 58.732 58.100 0.134 0.000 1.397 147 Y CB 0.061 38.552 38.460 0.052 0.000 1.163 147 Y HN 0.251 nan 8.280 nan 0.000 0.527 148 S N 5.228 120.943 115.700 0.025 0.000 2.776 148 S HA 0.670 5.139 4.470 -0.001 0.000 0.292 148 S C -1.397 172.944 174.600 -0.431 0.000 1.187 148 S CA -1.235 56.906 58.200 -0.098 0.000 0.834 148 S CB 1.424 64.793 63.200 0.282 0.000 1.199 148 S HN 0.525 nan 8.310 nan 0.000 0.514 149 L N 1.107 121.729 121.223 -1.001 0.000 2.322 149 L HA 0.687 5.026 4.340 -0.001 0.000 0.279 149 L C -1.158 175.446 176.870 -0.443 0.000 1.036 149 L CA -0.894 53.465 54.840 -0.802 0.000 0.807 149 L CB 1.576 42.956 42.059 -1.133 0.000 1.226 149 L HN 0.647 nan 8.230 nan 0.000 0.433 150 I N 1.871 122.281 120.570 -0.268 0.000 2.894 150 I HA 0.259 4.428 4.170 -0.001 0.000 0.302 150 I C -0.434 175.582 176.117 -0.169 0.000 1.188 150 I CA -1.000 60.192 61.300 -0.181 0.000 1.014 150 I CB 2.087 39.997 38.000 -0.151 0.000 1.242 150 I HN 0.567 nan 8.210 nan 0.000 0.430 151 E N 4.151 124.264 120.200 -0.145 0.000 2.452 151 E HA -0.020 4.330 4.350 -0.001 0.000 0.261 151 E C 1.131 177.647 176.600 -0.140 0.000 0.987 151 E CA 0.486 56.810 56.400 -0.126 0.000 0.926 151 E CB 0.473 30.111 29.700 -0.103 0.000 0.934 151 E HN 0.700 nan 8.360 nan 0.000 0.452 152 c N 3.328 121.857 118.600 -0.118 0.000 2.430 152 c HA 0.052 4.621 4.570 -0.001 0.000 0.288 152 c C 0.720 174.725 174.090 -0.141 0.000 1.448 152 c CA 0.430 56.684 56.329 -0.126 0.000 1.784 152 c CB -0.456 42.001 42.510 -0.088 0.000 1.776 152 c HN 0.663 nan 8.230 nan 0.000 0.547 153 D N -0.149 120.175 120.400 -0.126 0.000 2.501 153 D HA 0.262 4.901 4.640 -0.001 0.000 0.224 153 D C 1.772 177.996 176.300 -0.126 0.000 1.202 153 D CA 0.968 54.897 54.000 -0.118 0.000 0.829 153 D CB 0.539 41.287 40.800 -0.086 0.000 1.023 153 D HN 0.689 nan 8.370 nan 0.000 0.499 154 G N 1.579 110.287 108.800 -0.154 0.000 2.179 154 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.260 154 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.260 154 G C 0.646 175.480 174.900 -0.111 0.000 0.977 154 G CA 0.347 45.356 45.100 -0.150 0.000 0.641 154 G HN 0.320 nan 8.290 nan 0.000 0.533 155 K N 0.675 121.020 120.400 -0.091 0.000 2.332 155 K HA 0.526 4.845 4.320 -0.001 0.000 0.246 155 K C 1.108 177.670 176.600 -0.063 0.000 1.066 155 K CA 0.267 56.514 56.287 -0.067 0.000 0.898 155 K CB 0.162 32.630 32.500 -0.054 0.000 1.192 155 K HN 0.503 nan 8.250 nan 0.000 0.509 156 S N 0.348 116.023 115.700 -0.043 0.000 2.525 156 S HA 0.322 4.791 4.470 -0.001 0.000 0.278 156 S C -0.230 174.355 174.600 -0.025 0.000 1.234 156 S CA -0.955 57.226 58.200 -0.031 0.000 1.058 156 S CB 0.465 63.655 63.200 -0.017 0.000 0.983 156 S HN 0.256 nan 8.310 nan 0.000 0.495 157 L N 2.801 124.010 121.223 -0.022 0.000 2.453 157 L HA 0.459 4.798 4.340 -0.001 0.000 0.261 157 L C -1.933 174.940 176.870 0.005 0.000 1.179 157 L CA -1.645 53.181 54.840 -0.024 0.000 0.813 157 L CB -0.839 41.209 42.059 -0.019 0.000 1.110 157 L HN 0.545 nan 8.230 nan 0.000 0.466 158 P HA 0.040 nan 4.420 nan 0.000 0.266 158 P C 0.702 178.049 177.300 0.077 0.000 1.193 158 P CA 0.069 63.220 63.100 0.085 0.000 0.770 158 P CB 0.321 32.146 31.700 0.208 0.000 0.836 159 T N -1.200 113.402 114.554 0.080 0.000 2.684 159 T HA -0.230 4.119 4.350 -0.001 0.000 0.267 159 T C 0.856 175.597 174.700 0.069 0.000 1.036 159 T CA 1.771 63.906 62.100 0.059 0.000 1.148 159 T CB -0.885 68.010 68.868 0.046 0.000 0.863 159 T HN 0.490 nan 8.240 nan 0.000 0.436 160 D N 0.852 121.318 120.400 0.110 0.000 2.325 160 D HA 0.159 4.799 4.640 -0.001 0.000 0.234 160 D C 0.420 176.822 176.300 0.169 0.000 1.122 160 D CA -0.369 53.702 54.000 0.119 0.000 0.850 160 D CB -0.429 40.439 40.800 0.113 0.000 0.921 160 D HN 0.318 nan 8.370 nan 0.000 0.513 161 L N 1.514 122.813 121.223 0.127 0.000 2.313 161 L HA 0.318 4.657 4.340 -0.001 0.000 0.282 161 L C -0.833 176.063 176.870 0.043 0.000 1.092 161 L CA 0.482 55.342 54.840 0.033 0.000 0.831 161 L CB 0.521 42.490 42.059 -0.150 0.000 1.159 161 L HN -0.068 nan 8.230 nan 0.000 0.442 162 T N 6.617 121.199 114.554 0.047 0.000 2.807 162 T HA 0.576 4.925 4.350 -0.001 0.000 0.279 162 T C -0.505 174.228 174.700 0.055 0.000 0.993 162 T CA -0.252 61.840 62.100 -0.013 0.000 0.970 162 T CB 1.105 69.957 68.868 -0.025 0.000 0.950 162 T HN 0.432 nan 8.240 nan 0.000 0.441 163 F N 0.460 120.381 119.950 -0.049 0.000 2.577 163 F HA 0.889 5.415 4.527 -0.001 0.000 0.318 163 F C -1.312 174.461 175.800 -0.044 0.000 1.065 163 F CA -1.540 56.424 58.000 -0.060 0.000 0.929 163 F CB 1.186 40.128 39.000 -0.097 0.000 1.237 163 F HN 0.234 nan 8.300 nan 0.000 0.468 164 V N 2.776 122.815 119.914 0.208 0.000 2.380 164 V HA 0.418 4.537 4.120 -0.001 0.000 0.286 164 V C -2.418 173.775 176.094 0.164 0.000 1.015 164 V CA -1.845 60.527 62.300 0.119 0.000 0.834 164 V CB 1.241 33.099 31.823 0.058 0.000 1.009 164 V HN 0.641 nan 8.190 nan 0.000 0.428 165 P HA 0.205 nan 4.420 nan 0.000 0.269 165 P C -0.390 177.056 177.300 0.243 0.000 1.215 165 P CA -0.025 63.191 63.100 0.193 0.000 0.780 165 P CB 0.425 32.273 31.700 0.247 0.000 0.898 166 N N 2.307 121.229 118.700 0.370 0.000 2.875 166 N HA 0.144 4.883 4.740 -0.001 0.000 0.253 166 N C -2.483 173.152 175.510 0.208 0.000 1.296 166 N CA -1.582 51.600 53.050 0.220 0.000 0.816 166 N CB 0.809 39.373 38.487 0.128 0.000 1.504 166 N HN -0.016 nan 8.380 nan 0.000 0.582 167 P HA -0.116 nan 4.420 nan 0.000 0.218 167 P C 0.558 177.871 177.300 0.021 0.000 1.146 167 P CA 1.460 64.499 63.100 -0.102 0.000 0.820 167 P CB 0.406 32.034 31.700 -0.121 0.000 0.778 168 K N -2.157 118.200 120.400 -0.072 0.000 2.400 168 K HA 0.229 4.548 4.320 -0.001 0.000 0.194 168 K C 1.556 178.193 176.600 0.060 0.000 1.033 168 K CA 0.777 56.943 56.287 -0.202 0.000 1.021 168 K CB 0.208 32.339 32.500 -0.616 0.000 0.808 168 K HN 0.098 nan 8.250 nan 0.000 0.505 169 A N 0.324 123.196 122.820 0.087 0.000 1.852 169 A HA 0.539 4.858 4.320 -0.001 0.000 0.205 169 A C 0.783 178.453 177.584 0.144 0.000 1.757 169 A CA 0.702 52.804 52.037 0.107 0.000 1.088 169 A CB 0.729 19.769 19.000 0.067 0.000 1.079 169 A HN 0.290 nan 8.150 nan 0.000 0.524 170 G N -1.118 107.790 108.800 0.179 0.000 2.356 170 G HA2 0.330 4.289 3.960 -0.001 0.000 0.266 170 G HA3 0.330 4.289 3.960 -0.001 0.000 0.266 170 G C -1.597 173.396 174.900 0.155 0.000 1.312 170 G CA -0.329 44.897 45.100 0.210 0.000 0.922 170 G HN 0.494 nan 8.290 nan 0.000 0.480 171 I N 1.270 121.835 120.570 -0.008 0.000 2.377 171 I HA 0.459 4.628 4.170 -0.001 0.000 0.293 171 I C 0.020 176.111 176.117 -0.044 0.000 0.987 171 I CA -0.599 60.657 61.300 -0.072 0.000 1.185 171 I CB 2.101 39.925 38.000 -0.293 0.000 1.341 171 I HN 0.375 nan 8.210 nan 0.000 0.455 172 T N 6.609 121.181 114.554 0.031 0.000 2.837 172 T HA 0.521 4.870 4.350 -0.001 0.000 0.285 172 T C 0.058 174.797 174.700 0.064 0.000 0.984 172 T CA -0.355 61.767 62.100 0.037 0.000 1.049 172 T CB 1.142 70.041 68.868 0.052 0.000 0.947 172 T HN 0.274 nan 8.240 nan 0.000 0.472 173 I N 3.662 124.256 120.570 0.040 0.000 2.315 173 I HA 0.276 4.445 4.170 -0.001 0.000 0.291 173 I C 0.545 176.706 176.117 0.074 0.000 1.006 173 I CA -0.899 60.432 61.300 0.052 0.000 1.265 173 I CB 0.908 38.906 38.000 -0.004 0.000 1.387 173 I HN 0.272 nan 8.210 nan 0.000 0.475 174 K N 5.184 125.634 120.400 0.084 0.000 2.118 174 K HA 0.206 4.525 4.320 -0.001 0.000 0.264 174 K C 0.017 176.689 176.600 0.119 0.000 1.000 174 K CA -0.515 55.821 56.287 0.082 0.000 0.929 174 K CB 0.534 33.068 32.500 0.056 0.000 1.021 174 K HN 0.500 nan 8.250 nan 0.000 0.463 175 N N 0.395 119.157 118.700 0.102 0.000 2.676 175 N HA -0.194 4.545 4.740 -0.001 0.000 0.290 175 N C -0.523 175.094 175.510 0.177 0.000 1.109 175 N CA 0.395 53.510 53.050 0.108 0.000 0.779 175 N CB -1.017 37.519 38.487 0.081 0.000 0.947 175 N HN 0.234 nan 8.380 nan 0.000 0.566 176 V N 1.651 121.671 119.914 0.178 0.000 2.585 176 V HA 0.002 4.121 4.120 -0.001 0.000 0.296 176 V C 1.062 177.185 176.094 0.049 0.000 1.035 176 V CA 0.482 62.929 62.300 0.246 0.000 1.084 176 V CB 0.751 32.701 31.823 0.211 0.000 0.953 176 V HN 0.292 nan 8.190 nan 0.000 0.483 177 K N 3.932 124.220 120.400 -0.186 0.000 2.295 177 K HA 0.531 4.851 4.320 -0.001 0.000 0.239 177 K C 0.810 177.241 176.600 -0.282 0.000 0.991 177 K CA -0.967 55.091 56.287 -0.381 0.000 0.845 177 K CB 1.844 33.934 32.500 -0.683 0.000 1.197 177 K HN 0.345 nan 8.250 nan 0.000 0.441 178 R N 0.363 120.709 120.500 -0.257 0.000 2.193 178 R HA -0.100 4.239 4.340 -0.001 0.000 0.229 178 R C 1.685 177.984 176.300 -0.002 0.000 1.110 178 R CA 1.292 57.284 56.100 -0.179 0.000 0.988 178 R CB -0.245 29.726 30.300 -0.549 0.000 0.871 178 R HN 0.654 nan 8.270 nan 0.000 0.458 179 A N 0.132 122.860 122.820 -0.154 0.000 2.168 179 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 179 A C 0.939 178.596 177.584 0.121 0.000 1.152 179 A CA 0.814 52.823 52.037 -0.046 0.000 0.716 179 A CB -0.196 18.726 19.000 -0.129 0.000 0.794 179 A HN 0.246 nan 8.150 nan 0.000 0.465 180 Y N -1.205 119.157 120.300 0.103 0.000 2.478 180 Y HA 0.140 4.689 4.550 -0.001 0.000 0.261 180 Y C 0.995 176.958 175.900 0.105 0.000 1.127 180 Y CA -1.012 57.136 58.100 0.080 0.000 1.288 180 Y CB -1.227 37.270 38.460 0.063 0.000 1.084 180 Y HN 0.516 nan 8.280 nan 0.000 0.530 181 H N 2.083 121.290 119.070 0.227 0.000 3.173 181 H HA -0.045 4.510 4.556 -0.002 0.000 0.311 181 H C 1.170 176.553 175.328 0.091 0.000 0.972 181 H CA 0.827 56.971 56.048 0.159 0.000 1.384 181 H CB 0.191 30.070 29.762 0.195 0.000 1.349 181 H HN 0.274 nan 8.280 nan 0.000 0.582 182 R N 1.562 121.763 120.500 -0.498 0.000 3.770 182 R HA -0.198 4.141 4.340 -0.001 0.000 0.305 182 R C -0.908 175.291 176.300 -0.169 0.000 1.184 182 R CA 0.575 56.422 56.100 -0.421 0.000 0.823 182 R CB -1.474 28.547 30.300 -0.465 0.000 1.285 182 R HN 0.505 nan 8.270 nan 0.000 0.499 183 L N 1.421 122.592 121.223 -0.086 0.000 2.360 183 L HA 0.304 4.643 4.340 -0.001 0.000 0.276 183 L C 0.377 177.204 176.870 -0.071 0.000 1.121 183 L CA -0.020 54.787 54.840 -0.055 0.000 0.845 183 L CB 0.807 42.847 42.059 -0.032 0.000 1.143 183 L HN 0.321 nan 8.230 nan 0.000 0.452 184 c N 5.868 124.427 118.600 -0.068 0.000 2.329 184 c HA 0.894 5.463 4.570 -0.001 0.000 0.329 184 c C 0.164 174.221 174.090 -0.054 0.000 1.275 184 c CA -0.572 55.726 56.329 -0.053 0.000 1.726 184 c CB 0.090 42.563 42.510 -0.063 0.000 2.291 184 c HN 0.859 nan 8.230 nan 0.000 0.514 185 V N 1.762 121.665 119.914 -0.019 0.000 3.126 185 V HA 0.798 4.917 4.120 -0.001 0.000 0.314 185 V C -0.588 175.512 176.094 0.011 0.000 1.138 185 V CA -0.936 61.329 62.300 -0.057 0.000 1.034 185 V CB 1.696 33.444 31.823 -0.126 0.000 1.075 185 V HN 1.032 nan 8.190 nan 0.000 0.442 186 R N 0.018 120.482 120.500 -0.061 0.000 2.725 186 R HA 0.690 5.029 4.340 -0.001 0.000 0.277 186 R C -1.585 174.654 176.300 -0.103 0.000 0.987 186 R CA -0.480 55.602 56.100 -0.029 0.000 0.901 186 R CB 2.124 32.376 30.300 -0.080 0.000 1.207 186 R HN 0.885 nan 8.270 nan 0.000 0.463 187 c N 1.984 120.505 118.600 -0.131 0.000 2.388 187 c HA 0.768 5.338 4.570 -0.001 0.000 0.362 187 c C 0.409 174.495 174.090 -0.006 0.000 1.266 187 c CA -0.286 55.994 56.329 -0.082 0.000 2.028 187 c CB 0.526 43.110 42.510 0.125 0.000 2.440 187 c HN 0.800 nan 8.230 nan 0.000 0.547 188 A N 2.344 125.326 122.820 0.270 0.000 2.401 188 A HA 0.995 5.314 4.320 -0.001 0.000 0.310 188 A C -0.717 177.287 177.584 0.700 0.000 1.075 188 A CA -0.317 52.024 52.037 0.508 0.000 0.746 188 A CB 1.304 20.579 19.000 0.459 0.000 1.277 188 A HN 1.550 nan 8.150 nan 0.000 0.425 189 A N 0.804 124.015 122.820 0.652 0.000 2.566 189 A HA 0.650 4.969 4.320 -0.001 0.000 0.297 189 A C -0.934 176.533 177.584 -0.194 0.000 1.059 189 A CA -0.402 51.785 52.037 0.251 0.000 0.691 189 A CB 1.127 20.246 19.000 0.198 0.000 1.282 189 A HN 0.951 nan 8.150 nan 0.000 0.401 190 Q N 1.526 120.941 119.800 -0.642 0.000 2.296 190 Q HA 0.433 4.772 4.340 -0.001 0.000 0.257 190 Q C -0.410 175.346 176.000 -0.407 0.000 0.942 190 Q CA -0.418 54.880 55.803 -0.842 0.000 0.939 190 Q CB 0.694 28.765 28.738 -1.113 0.000 1.198 190 Q HN 0.584 nan 8.270 nan 0.000 0.429 191 R N 4.592 124.916 120.500 -0.294 0.000 2.396 191 R HA 0.131 4.470 4.340 -0.001 0.000 0.292 191 R C -1.176 175.032 176.300 -0.152 0.000 1.240 191 R CA 0.050 56.037 56.100 -0.188 0.000 1.270 191 R CB 0.101 30.324 30.300 -0.129 0.000 1.108 191 R HN 0.893 nan 8.270 nan 0.000 0.573 192 D N 2.719 123.028 120.400 -0.152 0.000 2.809 192 D HA -0.158 4.481 4.640 -0.001 0.000 0.234 192 D C 0.761 176.997 176.300 -0.107 0.000 1.111 192 D CA 1.474 55.407 54.000 -0.111 0.000 0.726 192 D CB -1.048 39.703 40.800 -0.081 0.000 1.089 192 D HN 0.935 nan 8.370 nan 0.000 0.436 193 G N -1.097 107.613 108.800 -0.151 0.000 2.454 193 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.225 193 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.225 193 G C 0.552 175.366 174.900 -0.142 0.000 1.138 193 G CA 1.066 46.090 45.100 -0.127 0.000 0.667 193 G HN 1.118 nan 8.290 nan 0.000 0.512 194 T N -1.423 113.065 114.554 -0.111 0.000 2.899 194 T HA 0.503 4.853 4.350 -0.001 0.000 0.295 194 T C -0.057 174.571 174.700 -0.120 0.000 1.033 194 T CA -0.084 61.991 62.100 -0.041 0.000 1.084 194 T CB 1.484 70.353 68.868 0.001 0.000 0.979 194 T HN 0.422 nan 8.240 nan 0.000 0.532 195 W N 1.402 122.678 121.300 -0.041 0.000 2.438 195 W HA 0.668 5.328 4.660 -0.001 0.000 0.324 195 W C -0.422 175.972 176.519 -0.208 0.000 1.119 195 W CA -0.959 56.320 57.345 -0.110 0.000 1.221 195 W CB 1.236 30.626 29.460 -0.117 0.000 1.253 195 W HN 0.518 nan 8.180 nan 0.000 0.555 196 L N 3.871 125.118 121.223 0.040 0.000 2.401 196 L HA 0.458 4.797 4.340 -0.001 0.000 0.266 196 L C -0.377 176.397 176.870 -0.160 0.000 0.991 196 L CA -1.119 53.707 54.840 -0.024 0.000 0.818 196 L CB 1.943 44.110 42.059 0.181 0.000 1.321 196 L HN 0.371 nan 8.230 nan 0.000 0.413 197 H N 0.247 119.373 119.070 0.092 0.000 2.731 197 H HA 0.524 5.079 4.556 -0.001 0.000 0.368 197 H C -0.439 174.630 175.328 -0.432 0.000 1.168 197 H CA -0.642 55.309 56.048 -0.161 0.000 1.181 197 H CB 2.276 31.986 29.762 -0.086 0.000 1.743 197 H HN 0.638 nan 8.280 nan 0.000 0.547 198 S N 0.676 116.042 115.700 -0.557 0.000 2.758 198 S HA 0.245 4.714 4.470 -0.001 0.000 0.292 198 S C -0.043 174.479 174.600 -0.131 0.000 1.131 198 S CA -0.887 57.034 58.200 -0.465 0.000 0.997 198 S CB 1.228 64.113 63.200 -0.525 0.000 1.111 198 S HN 0.455 nan 8.310 nan 0.000 0.552 199 D N 0.818 121.168 120.400 -0.083 0.000 2.369 199 D HA 0.229 4.869 4.640 -0.001 0.000 0.241 199 D C -0.149 176.063 176.300 -0.147 0.000 1.271 199 D CA 0.071 53.992 54.000 -0.133 0.000 0.942 199 D CB 0.297 40.976 40.800 -0.202 0.000 1.129 199 D HN 0.480 nan 8.370 nan 0.000 0.476 200 K N 0.341 120.636 120.400 -0.175 0.000 2.368 200 K HA 0.190 4.509 4.320 -0.001 0.000 0.282 200 K C -0.570 175.886 176.600 -0.240 0.000 1.035 200 K CA 0.162 56.371 56.287 -0.130 0.000 0.973 200 K CB 0.367 32.799 32.500 -0.113 0.000 0.957 200 K HN 0.193 nan 8.250 nan 0.000 0.474 201 F N 1.309 121.212 119.950 -0.078 0.000 2.403 201 F HA 0.172 4.698 4.527 -0.001 0.000 0.355 201 F C 0.246 175.990 175.800 -0.093 0.000 1.119 201 F CA -0.594 57.367 58.000 -0.065 0.000 1.007 201 F CB 1.838 40.805 39.000 -0.056 0.000 1.194 201 F HN 0.312 nan 8.300 nan 0.000 0.443 202 T N 5.556 120.118 114.554 0.014 0.000 2.753 202 T HA 0.277 4.626 4.350 -0.001 0.000 0.297 202 T C -0.399 174.243 174.700 -0.096 0.000 0.981 202 T CA -0.422 61.642 62.100 -0.059 0.000 0.956 202 T CB 0.381 69.182 68.868 -0.111 0.000 0.936 202 T HN 0.363 nan 8.240 nan 0.000 0.463 203 L N 4.853 126.026 121.223 -0.082 0.000 2.462 203 L HA 0.327 4.666 4.340 -0.001 0.000 0.272 203 L C -0.267 176.509 176.870 -0.156 0.000 1.166 203 L CA 0.400 55.184 54.840 -0.094 0.000 0.880 203 L CB 0.054 42.097 42.059 -0.025 0.000 1.142 203 L HN 0.252 nan 8.230 nan 0.000 0.473 204 K N 5.955 126.216 120.400 -0.232 0.000 2.307 204 K HA 0.500 4.819 4.320 -0.001 0.000 0.263 204 K C -0.955 175.676 176.600 0.052 0.000 0.973 204 K CA -0.568 55.625 56.287 -0.157 0.000 0.846 204 K CB 1.819 34.006 32.500 -0.521 0.000 1.100 204 K HN 0.565 nan 8.250 nan 0.000 0.438 205 V N 0.705 120.799 119.914 0.301 0.000 2.547 205 V HA 0.565 4.684 4.120 -0.001 0.000 0.299 205 V C -0.141 176.095 176.094 0.237 0.000 1.040 205 V CA -0.993 61.468 62.300 0.267 0.000 0.913 205 V CB 1.430 33.442 31.823 0.315 0.000 0.992 205 V HN 0.621 nan 8.190 nan 0.000 0.449 206 R N 3.550 124.181 120.500 0.219 0.000 2.308 206 R HA 0.349 4.688 4.340 -0.001 0.000 0.305 206 R C -0.210 176.203 176.300 0.189 0.000 1.053 206 R CA -0.466 55.746 56.100 0.187 0.000 0.957 206 R CB 0.891 31.282 30.300 0.151 0.000 1.022 206 R HN 0.893 nan 8.270 nan 0.000 0.461 207 E N 2.573 122.912 120.200 0.232 0.000 2.265 207 E HA 0.107 4.456 4.350 -0.001 0.000 0.272 207 E C -0.631 175.998 176.600 0.048 0.000 1.067 207 E CA -0.271 56.226 56.400 0.161 0.000 0.900 207 E CB 0.895 30.765 29.700 0.282 0.000 1.017 207 E HN 0.533 nan 8.360 nan 0.000 0.431 208 A N 4.939 127.752 122.820 -0.012 0.000 2.395 208 A HA 0.215 4.535 4.320 -0.001 0.000 0.286 208 A C 0.173 177.725 177.584 -0.053 0.000 1.193 208 A CA -0.687 51.340 52.037 -0.017 0.000 0.852 208 A CB -0.334 18.649 19.000 -0.027 0.000 1.118 208 A HN 0.683 nan 8.150 nan 0.000 0.524 209 I N 2.844 123.398 120.570 -0.027 0.000 2.587 209 I HA 0.211 4.380 4.170 -0.001 0.000 0.284 209 I C 0.792 176.832 176.117 -0.129 0.000 1.134 209 I CA 0.625 61.889 61.300 -0.059 0.000 1.410 209 I CB 0.213 38.216 38.000 0.004 0.000 1.392 209 I HN 0.675 nan 8.210 nan 0.000 0.545 210 K N 6.408 126.595 120.400 -0.357 0.000 3.147 210 K HA 0.720 5.040 4.320 -0.001 0.000 0.190 210 K C -1.065 174.772 176.600 -1.271 0.000 1.094 210 K CA -0.419 55.380 56.287 -0.813 0.000 1.024 210 K CB 0.064 32.313 32.500 -0.418 0.000 0.700 210 K HN 0.573 nan 8.250 nan 0.000 0.424 211 A N 0.907 123.145 122.820 -0.969 0.000 2.547 211 A HA 0.611 4.931 4.320 -0.001 0.000 0.297 211 A C -1.167 176.327 177.584 -0.149 0.000 1.056 211 A CA -0.810 50.895 52.037 -0.553 0.000 0.688 211 A CB 0.781 19.611 19.000 -0.282 0.000 1.282 211 A HN 0.250 nan 8.150 nan 0.000 0.400 212 I N 2.436 123.041 120.570 0.058 0.000 2.634 212 I HA 0.297 4.466 4.170 -0.001 0.000 0.284 212 I C -1.840 174.300 176.117 0.037 0.000 1.124 212 I CA -1.115 60.267 61.300 0.138 0.000 1.417 212 I CB 0.169 38.259 38.000 0.150 0.000 1.396 212 I HN 0.419 nan 8.210 nan 0.000 0.571 213 P HA 0.102 nan 4.420 nan 0.000 0.271 213 P C -1.065 176.227 177.300 -0.012 0.000 1.238 213 P CA -0.169 62.926 63.100 -0.008 0.000 0.794 213 P CB 0.438 32.112 31.700 -0.044 0.000 0.959 214 V N 1.906 121.812 119.914 -0.013 0.000 2.407 214 V HA 0.280 4.399 4.120 -0.001 0.000 0.291 214 V C -0.028 176.050 176.094 -0.027 0.000 1.018 214 V CA -0.460 61.832 62.300 -0.013 0.000 0.842 214 V CB 1.723 33.544 31.823 -0.004 0.000 0.996 214 V HN 0.194 nan 8.190 nan 0.000 0.426 215 V N 4.004 123.899 119.914 -0.031 0.000 2.667 215 V HA 0.881 5.000 4.120 -0.001 0.000 0.308 215 V C -0.002 176.078 176.094 -0.022 0.000 1.048 215 V CA -0.390 61.882 62.300 -0.046 0.000 0.928 215 V CB 2.124 33.904 31.823 -0.071 0.000 1.004 215 V HN 0.999 nan 8.190 nan 0.000 0.444 216 S N 2.264 117.952 115.700 -0.021 0.000 2.533 216 S HA 0.864 5.333 4.470 -0.001 0.000 0.271 216 S C -1.394 173.221 174.600 0.024 0.000 1.143 216 S CA -0.704 57.499 58.200 0.005 0.000 0.891 216 S CB 1.910 65.112 63.200 0.003 0.000 1.105 216 S HN 0.558 nan 8.310 nan 0.000 0.468 217 V N 3.130 123.076 119.914 0.054 0.000 2.686 217 V HA 0.431 4.550 4.120 -0.001 0.000 0.306 217 V C -1.668 174.465 176.094 0.065 0.000 1.065 217 V CA -1.538 60.817 62.300 0.090 0.000 0.894 217 V CB 1.280 33.205 31.823 0.169 0.000 1.004 217 V HN 0.825 nan 8.190 nan 0.000 0.424 218 P HA -0.098 nan 4.420 nan 0.000 0.211 218 P C 0.224 177.535 177.300 0.020 0.000 1.181 218 P CA 1.179 64.289 63.100 0.016 0.000 0.929 218 P CB 0.261 31.955 31.700 -0.010 0.000 0.789 219 E N -1.245 118.962 120.200 0.010 0.000 2.283 219 E HA 0.184 4.533 4.350 -0.001 0.000 0.271 219 E C 0.532 177.185 176.600 0.089 0.000 1.031 219 E CA -0.064 56.352 56.400 0.026 0.000 0.868 219 E CB 0.908 30.585 29.700 -0.039 0.000 1.094 219 E HN 0.033 nan 8.360 nan 0.000 0.401 220 T N 0.009 114.622 114.554 0.098 0.000 3.031 220 T HA 0.005 4.354 4.350 -0.001 0.000 0.254 220 T C 0.305 175.097 174.700 0.154 0.000 1.060 220 T CA 0.281 62.452 62.100 0.118 0.000 1.135 220 T CB 0.199 69.119 68.868 0.086 0.000 0.896 220 T HN 0.547 nan 8.240 nan 0.000 0.472 221 S N 1.998 117.800 115.700 0.169 0.000 2.548 221 S HA 0.562 5.032 4.470 -0.001 0.000 0.278 221 S C -1.461 173.286 174.600 0.246 0.000 1.150 221 S CA -1.124 57.192 58.200 0.192 0.000 0.907 221 S CB 2.034 65.299 63.200 0.109 0.000 1.108 221 S HN 0.539 nan 8.310 nan 0.000 0.459 222 H N 1.290 120.388 119.070 0.046 0.000 3.064 222 H HA 0.779 5.334 4.556 -0.001 0.000 0.352 222 H C -1.652 173.675 175.328 -0.001 0.000 1.260 222 H CA -1.069 54.997 56.048 0.029 0.000 1.160 222 H CB 0.930 30.720 29.762 0.046 0.000 1.879 222 H HN 1.088 nan 8.280 nan 0.000 0.544 223 L N 0.286 121.449 121.223 -0.099 0.000 2.465 223 L HA 0.839 5.179 4.340 -0.001 0.000 0.257 223 L C -1.718 175.101 176.870 -0.084 0.000 0.988 223 L CA -1.037 53.695 54.840 -0.181 0.000 0.827 223 L CB 2.648 44.633 42.059 -0.125 0.000 1.397 223 L HN 0.534 nan 8.230 nan 0.000 0.410 224 L N 0.349 121.504 121.223 -0.113 0.000 2.502 224 L HA 0.613 4.952 4.340 -0.001 0.000 0.253 224 L C -0.580 176.248 176.870 -0.069 0.000 1.070 224 L CA -1.081 53.725 54.840 -0.056 0.000 0.871 224 L CB 2.372 44.419 42.059 -0.021 0.000 1.487 224 L HN 0.586 nan 8.230 nan 0.000 0.408 225 K N 1.190 121.565 120.400 -0.041 0.000 2.090 225 K HA 0.264 4.583 4.320 -0.001 0.000 0.250 225 K C -0.635 175.940 176.600 -0.041 0.000 1.004 225 K CA -0.526 55.738 56.287 -0.039 0.000 0.919 225 K CB 1.082 33.568 32.500 -0.023 0.000 1.045 225 K HN 0.510 nan 8.250 nan 0.000 0.471 226 K N -0.773 119.605 120.400 -0.038 0.000 2.414 226 K HA 0.205 4.524 4.320 -0.001 0.000 0.272 226 K C 0.833 177.422 176.600 -0.018 0.000 0.993 226 K CA 0.469 56.736 56.287 -0.033 0.000 0.964 226 K CB 0.200 32.683 32.500 -0.028 0.000 0.925 226 K HN 0.671 nan 8.250 nan 0.000 0.487 227 G N 1.911 110.703 108.800 -0.012 0.000 2.399 227 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.216 227 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.216 227 G C -0.693 174.211 174.900 0.008 0.000 1.096 227 G CA 0.176 45.275 45.100 -0.001 0.000 0.650 227 G HN 0.750 nan 8.290 nan 0.000 0.512 228 D N 2.477 122.882 120.400 0.007 0.000 2.390 228 D HA 0.484 5.123 4.640 -0.001 0.000 0.249 228 D C 0.993 177.324 176.300 0.051 0.000 1.144 228 D CA 1.012 55.027 54.000 0.024 0.000 0.880 228 D CB 1.138 41.950 40.800 0.021 0.000 1.182 228 D HN 0.522 nan 8.370 nan 0.000 0.451 229 T N 0.056 114.652 114.554 0.069 0.000 2.897 229 T HA 0.533 4.882 4.350 -0.001 0.000 0.294 229 T C -0.173 174.640 174.700 0.188 0.000 1.004 229 T CA -0.923 61.246 62.100 0.114 0.000 1.106 229 T CB 0.335 69.235 68.868 0.054 0.000 0.949 229 T HN 0.373 nan 8.240 nan 0.000 0.520 230 F N 0.278 120.196 119.950 -0.054 0.000 2.577 230 F HA 0.802 5.328 4.527 -0.001 0.000 0.318 230 F C -0.598 175.147 175.800 -0.091 0.000 1.065 230 F CA -1.028 56.949 58.000 -0.039 0.000 0.929 230 F CB 2.144 41.148 39.000 0.006 0.000 1.237 230 F HN 0.800 nan 8.300 nan 0.000 0.468 231 T N 0.880 115.150 114.554 -0.473 0.000 2.916 231 T HA 0.717 5.066 4.350 -0.001 0.000 0.298 231 T C -1.422 172.976 174.700 -0.503 0.000 1.031 231 T CA -0.776 60.964 62.100 -0.601 0.000 0.993 231 T CB 1.381 70.069 68.868 -0.300 0.000 1.045 231 T HN 0.678 nan 8.240 nan 0.000 0.454 232 V N 2.661 122.236 119.914 -0.564 0.000 2.531 232 V HA 0.574 4.693 4.120 -0.001 0.000 0.301 232 V C -0.452 175.592 176.094 -0.083 0.000 1.034 232 V CA -0.871 61.243 62.300 -0.310 0.000 0.865 232 V CB 1.939 33.528 31.823 -0.391 0.000 0.995 232 V HN 0.905 nan 8.190 nan 0.000 0.424 233 V N 3.910 123.848 119.914 0.041 0.000 2.347 233 V HA 0.334 4.453 4.120 -0.001 0.000 0.280 233 V C 0.086 176.299 176.094 0.197 0.000 1.021 233 V CA -0.432 61.944 62.300 0.127 0.000 0.847 233 V CB 1.489 33.341 31.823 0.049 0.000 0.990 233 V HN 1.040 nan 8.190 nan 0.000 0.444 234 c N 4.828 123.583 118.600 0.257 0.000 2.350 234 c HA 0.694 5.263 4.570 -0.001 0.000 0.348 234 c C 0.695 174.786 174.090 0.002 0.000 1.260 234 c CA 0.029 56.405 56.329 0.078 0.000 1.966 234 c CB 0.482 42.846 42.510 -0.243 0.000 2.380 234 c HN 0.923 nan 8.230 nan 0.000 0.535 235 T N 7.233 121.777 114.554 -0.017 0.000 2.788 235 T HA 0.515 4.864 4.350 -0.001 0.000 0.296 235 T C -0.569 174.102 174.700 -0.047 0.000 1.009 235 T CA -0.059 62.029 62.100 -0.021 0.000 0.949 235 T CB 0.320 69.182 68.868 -0.011 0.000 0.946 235 T HN 0.482 nan 8.240 nan 0.000 0.453 236 I N 3.582 124.119 120.570 -0.056 0.000 2.359 236 I HA 0.423 4.592 4.170 -0.001 0.000 0.294 236 I C 0.318 176.409 176.117 -0.044 0.000 0.987 236 I CA -0.492 60.775 61.300 -0.055 0.000 1.225 236 I CB 1.183 39.152 38.000 -0.053 0.000 1.366 236 I HN 0.343 nan 8.210 nan 0.000 0.466 237 K N 4.046 124.437 120.400 -0.015 0.000 2.316 237 K HA 0.748 5.067 4.320 -0.001 0.000 0.251 237 K C -1.312 175.320 176.600 0.055 0.000 0.934 237 K CA -0.858 55.435 56.287 0.010 0.000 0.802 237 K CB 2.349 34.851 32.500 0.003 0.000 1.171 237 K HN 0.570 nan 8.250 nan 0.000 0.426 238 D N -0.406 120.064 120.400 0.116 0.000 2.764 238 D HA 0.033 4.672 4.640 -0.001 0.000 0.293 238 D C 0.055 176.459 176.300 0.173 0.000 1.287 238 D CA -0.558 53.517 54.000 0.124 0.000 0.768 238 D CB 1.305 42.176 40.800 0.119 0.000 1.288 238 D HN 0.186 nan 8.370 nan 0.000 0.426 239 V N -0.749 119.244 119.914 0.133 0.000 3.541 239 V HA 0.340 4.459 4.120 -0.001 0.000 0.267 239 V C 0.591 176.783 176.094 0.164 0.000 1.213 239 V CA 1.419 63.830 62.300 0.185 0.000 1.149 239 V CB -0.802 31.117 31.823 0.161 0.000 0.822 239 V HN 0.524 nan 8.190 nan 0.000 0.462 240 S N -0.403 115.337 115.700 0.067 0.000 2.685 240 S HA 0.461 4.930 4.470 -0.001 0.000 0.282 240 S C 0.635 175.013 174.600 -0.371 0.000 1.159 240 S CA 0.279 58.440 58.200 -0.065 0.000 0.833 240 S CB 1.355 64.536 63.200 -0.032 0.000 1.151 240 S HN 0.597 nan 8.310 nan 0.000 0.485 241 T N -1.421 112.800 114.554 -0.556 0.000 3.100 241 T HA 0.134 4.483 4.350 -0.001 0.000 0.253 241 T C 1.362 175.809 174.700 -0.421 0.000 1.118 241 T CA 0.705 62.218 62.100 -0.978 0.000 1.058 241 T CB -0.606 67.838 68.868 -0.707 0.000 0.953 241 T HN 0.439 nan 8.240 nan 0.000 0.515 242 S N 1.653 117.218 115.700 -0.226 0.000 2.507 242 S HA 0.083 4.553 4.470 -0.001 0.000 0.235 242 S C 1.107 175.670 174.600 -0.063 0.000 0.988 242 S CA 0.368 58.502 58.200 -0.110 0.000 0.944 242 S CB -0.761 62.401 63.200 -0.063 0.000 0.762 242 S HN 0.747 nan 8.310 nan 0.000 0.526 243 V N 1.757 121.643 119.914 -0.046 0.000 2.788 243 V HA 0.234 4.353 4.120 -0.001 0.000 0.307 243 V C 0.227 176.322 176.094 0.003 0.000 1.069 243 V CA -0.618 61.682 62.300 0.000 0.000 1.173 243 V CB 0.288 32.141 31.823 0.050 0.000 0.925 243 V HN 0.181 nan 8.190 nan 0.000 0.492 244 N N 3.056 121.750 118.700 -0.009 0.000 2.444 244 N HA 0.394 5.133 4.740 -0.001 0.000 0.262 244 N C -0.452 175.058 175.510 -0.001 0.000 0.974 244 N CA 0.089 53.143 53.050 0.007 0.000 0.933 244 N CB 1.761 40.263 38.487 0.024 0.000 1.137 244 N HN 1.126 nan 8.380 nan 0.000 0.498 245 S N 3.126 118.844 115.700 0.029 0.000 2.568 245 S HA 0.883 5.352 4.470 -0.001 0.000 0.302 245 S C -0.148 174.510 174.600 0.097 0.000 1.082 245 S CA -0.755 57.451 58.200 0.009 0.000 1.009 245 S CB 1.655 64.843 63.200 -0.020 0.000 1.069 245 S HN 0.594 nan 8.310 nan 0.000 0.500 246 M N 0.165 119.806 119.600 0.068 0.000 2.643 246 M HA 0.534 5.013 4.480 -0.001 0.000 0.276 246 M C -2.442 173.871 176.300 0.023 0.000 1.200 246 M CA -0.783 54.622 55.300 0.175 0.000 0.863 246 M CB 1.138 33.992 32.600 0.424 0.000 1.711 246 M HN 0.739 nan 8.290 nan 0.000 0.492 247 W N 2.136 123.436 121.300 -0.000 0.000 2.469 247 W HA 0.696 5.355 4.660 -0.002 0.000 0.320 247 W C -1.210 175.273 176.519 -0.061 0.000 1.086 247 W CA -0.768 56.569 57.345 -0.012 0.000 1.211 247 W CB 1.659 31.092 29.460 -0.046 0.000 1.298 247 W HN 0.376 nan 8.180 nan 0.000 0.525 248 L N 3.165 124.695 121.223 0.513 0.000 2.333 248 L HA 0.475 4.814 4.340 -0.001 0.000 0.269 248 L C -0.358 176.693 176.870 0.302 0.000 1.010 248 L CA -1.314 53.706 54.840 0.300 0.000 0.818 248 L CB 1.737 43.925 42.059 0.214 0.000 1.306 248 L HN 0.413 nan 8.230 nan 0.000 0.430 249 K N 3.473 123.941 120.400 0.113 0.000 2.540 249 K HA 0.435 4.754 4.320 -0.001 0.000 0.218 249 K C -0.770 175.741 176.600 -0.149 0.000 1.017 249 K CA -0.360 55.856 56.287 -0.118 0.000 1.029 249 K CB 0.611 33.096 32.500 -0.024 0.000 1.348 249 K HN 0.688 nan 8.250 nan 0.000 0.508 250 M N 2.524 122.017 119.600 -0.178 0.000 2.111 250 M HA 0.309 4.788 4.480 -0.001 0.000 0.351 250 M C -0.900 175.309 176.300 -0.151 0.000 1.214 250 M CA -0.038 55.193 55.300 -0.116 0.000 1.120 250 M CB 0.645 33.212 32.600 -0.056 0.000 1.443 250 M HN 0.376 nan 8.290 nan 0.000 0.429 251 N N 2.374 121.000 118.700 -0.124 0.000 3.046 251 N HA 0.238 4.977 4.740 -0.001 0.000 0.240 251 N C -1.114 174.356 175.510 -0.067 0.000 1.017 251 N CA -0.062 52.922 53.050 -0.110 0.000 1.126 251 N CB -0.055 38.359 38.487 -0.121 0.000 1.642 251 N HN 0.482 nan 8.380 nan 0.000 0.548 252 P HA 0.110 nan 4.420 nan 0.000 0.224 252 P C -0.513 176.769 177.300 -0.030 0.000 1.159 252 P CA 0.771 63.850 63.100 -0.035 0.000 0.824 252 P CB 0.810 32.494 31.700 -0.027 0.000 0.833 253 Q N -1.423 118.359 119.800 -0.030 0.000 2.594 253 Q HA 0.285 4.624 4.340 -0.001 0.000 0.278 253 Q C -3.047 172.941 176.000 -0.021 0.000 0.961 253 Q CA -2.109 53.680 55.803 -0.023 0.000 0.844 253 Q CB 1.847 30.576 28.738 -0.014 0.000 1.475 253 Q HN -0.256 nan 8.270 nan 0.000 0.389 254 P HA 0.028 nan 4.420 nan 0.000 0.258 254 P C -1.295 176.022 177.300 0.029 0.000 1.214 254 P CA 0.454 63.553 63.100 -0.001 0.000 0.872 254 P CB 0.383 32.075 31.700 -0.014 0.000 0.890 255 Q N 1.838 121.662 119.800 0.040 0.000 2.222 255 Q HA 0.320 4.659 4.340 -0.001 0.000 0.252 255 Q C -0.213 175.872 176.000 0.141 0.000 0.926 255 Q CA -0.276 55.574 55.803 0.079 0.000 0.899 255 Q CB 0.799 29.569 28.738 0.054 0.000 1.250 255 Q HN 0.438 nan 8.270 nan 0.000 0.441 256 H N 2.134 121.255 119.070 0.085 0.000 2.458 256 H HA 0.447 5.002 4.556 -0.001 0.000 0.330 256 H C -1.268 174.138 175.328 0.129 0.000 1.111 256 H CA -0.758 55.365 56.048 0.125 0.000 1.245 256 H CB 1.046 30.873 29.762 0.108 0.000 1.456 256 H HN 0.566 nan 8.280 nan 0.000 0.488 257 I N 4.033 124.484 120.570 -0.198 0.000 2.412 257 I HA 0.327 4.496 4.170 -0.001 0.000 0.296 257 I C 0.572 176.702 176.117 0.023 0.000 0.987 257 I CA -0.285 61.016 61.300 0.001 0.000 1.180 257 I CB 1.272 39.285 38.000 0.021 0.000 1.340 257 I HN 0.684 nan 8.210 nan 0.000 0.455 258 A N 5.857 128.784 122.820 0.178 0.000 2.132 258 A HA 0.115 4.435 4.320 -0.001 0.000 0.213 258 A C 0.859 178.511 177.584 0.113 0.000 1.154 258 A CA 0.333 52.498 52.037 0.214 0.000 0.753 258 A CB -0.253 18.860 19.000 0.189 0.000 0.826 258 A HN 0.680 nan 8.150 nan 0.000 0.469 259 Q N 1.063 120.897 119.800 0.055 0.000 3.004 259 Q HA 0.293 4.632 4.340 -0.001 0.000 0.256 259 Q C -1.110 174.867 176.000 -0.038 0.000 1.387 259 Q CA 0.325 56.132 55.803 0.008 0.000 0.962 259 Q CB -0.146 28.590 28.738 -0.004 0.000 1.676 259 Q HN 0.247 nan 8.270 nan 0.000 0.568 260 V N 2.152 122.034 119.914 -0.052 0.000 2.686 260 V HA 0.325 4.445 4.120 -0.001 0.000 0.306 260 V C -0.072 175.850 176.094 -0.287 0.000 1.065 260 V CA -1.117 61.109 62.300 -0.123 0.000 0.894 260 V CB 2.440 34.238 31.823 -0.042 0.000 1.004 260 V HN 0.257 nan 8.190 nan 0.000 0.424 261 K N 3.489 123.754 120.400 -0.224 0.000 2.234 261 K HA 0.463 4.782 4.320 -0.001 0.000 0.282 261 K C -0.488 175.944 176.600 -0.280 0.000 1.039 261 K CA -0.401 55.762 56.287 -0.205 0.000 0.928 261 K CB 0.675 33.122 32.500 -0.089 0.000 1.039 261 K HN 0.654 nan 8.250 nan 0.000 0.470 262 H N 1.921 120.994 119.070 0.006 0.000 2.458 262 H HA 0.356 4.911 4.556 -0.001 0.000 0.330 262 H C -0.483 174.793 175.328 -0.086 0.000 1.111 262 H CA -0.554 55.481 56.048 -0.021 0.000 1.245 262 H CB 1.246 30.998 29.762 -0.017 0.000 1.456 262 H HN 0.524 nan 8.280 nan 0.000 0.488 263 N N 0.670 119.362 118.700 -0.014 0.000 2.425 263 N HA 0.258 4.997 4.740 -0.001 0.000 0.289 263 N C -1.307 173.946 175.510 -0.428 0.000 1.074 263 N CA -0.535 52.364 53.050 -0.251 0.000 0.905 263 N CB 2.036 40.467 38.487 -0.093 0.000 1.586 263 N HN 0.559 nan 8.380 nan 0.000 0.490 264 S N 0.318 115.552 115.700 -0.778 0.000 2.570 264 S HA 0.819 5.288 4.470 -0.001 0.000 0.286 264 S C -1.664 172.323 174.600 -1.022 0.000 1.099 264 S CA -0.915 56.840 58.200 -0.742 0.000 0.913 264 S CB 1.380 64.413 63.200 -0.279 0.000 1.085 264 S HN 0.551 nan 8.310 nan 0.000 0.480 265 W N -0.070 121.057 121.300 -0.288 0.000 3.217 265 W HA 0.446 5.106 4.660 -0.000 0.000 0.323 265 W C -0.792 175.615 176.519 -0.186 0.000 1.216 265 W CA -0.749 56.502 57.345 -0.157 0.000 1.194 265 W CB 0.697 30.097 29.460 -0.101 0.000 1.397 265 W HN 0.638 nan 8.180 nan 0.000 0.537 266 H N 3.597 122.823 119.070 0.260 0.000 2.787 266 H HA 0.285 4.840 4.556 -0.002 0.000 0.275 266 H C 1.106 176.516 175.328 0.137 0.000 1.183 266 H CA -0.189 55.980 56.048 0.201 0.000 1.290 266 H CB 0.985 30.839 29.762 0.153 0.000 1.438 266 H HN 0.288 nan 8.280 nan 0.000 0.487 267 R N 1.798 122.417 120.500 0.197 0.000 2.115 267 R HA 0.084 4.424 4.340 -0.001 0.000 0.226 267 R C 1.117 177.473 176.300 0.094 0.000 1.100 267 R CA 0.486 56.651 56.100 0.108 0.000 0.980 267 R CB 0.356 30.686 30.300 0.050 0.000 0.875 267 R HN 0.653 nan 8.270 nan 0.000 0.445 268 G N -0.839 108.027 108.800 0.109 0.000 2.634 268 G HA2 0.135 4.094 3.960 -0.001 0.000 0.309 268 G HA3 0.135 4.094 3.960 -0.001 0.000 0.309 268 G C -0.529 174.371 174.900 0.001 0.000 1.299 268 G CA -0.442 44.694 45.100 0.060 0.000 0.798 268 G HN -0.193 nan 8.290 nan 0.000 0.490 269 D N -0.591 119.772 120.400 -0.061 0.000 2.116 269 D HA -0.048 4.591 4.640 -0.001 0.000 0.193 269 D C 0.937 176.839 176.300 -0.664 0.000 0.998 269 D CA 1.596 55.389 54.000 -0.345 0.000 0.836 269 D CB -0.050 40.609 40.800 -0.235 0.000 0.951 269 D HN 0.179 nan 8.370 nan 0.000 0.449 270 F N -0.501 119.442 119.950 -0.012 0.000 2.841 270 F HA 0.249 4.775 4.527 -0.002 0.000 0.358 270 F C 0.194 176.028 175.800 0.057 0.000 1.261 270 F CA -0.738 57.261 58.000 -0.001 0.000 1.233 270 F CB 0.218 39.194 39.000 -0.041 0.000 1.008 270 F HN -0.301 nan 8.300 nan 0.000 0.507 271 N N 1.123 119.931 118.700 0.179 0.000 2.626 271 N HA 0.122 4.861 4.740 -0.001 0.000 0.249 271 N C -1.469 174.171 175.510 0.216 0.000 1.021 271 N CA -0.353 52.798 53.050 0.169 0.000 0.886 271 N CB 0.432 38.987 38.487 0.113 0.000 1.149 271 N HN 0.193 nan 8.380 nan 0.000 0.517 272 Y N 1.654 121.998 120.300 0.072 0.000 2.387 272 Y HA 0.543 5.092 4.550 -0.001 0.000 0.330 272 Y C -0.379 175.534 175.900 0.020 0.000 1.133 272 Y CA -0.781 57.323 58.100 0.006 0.000 1.152 272 Y CB 1.103 39.541 38.460 -0.036 0.000 1.215 272 Y HN 0.476 nan 8.280 nan 0.000 0.466 273 E N 5.892 125.687 120.200 -0.674 0.000 2.290 273 E HA 0.398 4.747 4.350 -0.001 0.000 0.274 273 E C -1.791 174.460 176.600 -0.581 0.000 0.889 273 E CA -0.959 55.189 56.400 -0.420 0.000 0.760 273 E CB 1.441 31.091 29.700 -0.083 0.000 1.206 273 E HN 0.783 nan 8.360 nan 0.000 0.419 274 R N 3.533 123.822 120.500 -0.352 0.000 2.575 274 R HA 0.293 4.632 4.340 -0.001 0.000 0.293 274 R C -1.265 175.019 176.300 -0.027 0.000 0.983 274 R CA -0.519 55.452 56.100 -0.214 0.000 0.887 274 R CB 1.883 32.100 30.300 -0.138 0.000 1.184 274 R HN 0.617 nan 8.270 nan 0.000 0.445 275 Q N 2.302 122.134 119.800 0.054 0.000 2.368 275 Q HA 0.176 4.515 4.340 -0.001 0.000 0.263 275 Q C -1.236 174.811 176.000 0.079 0.000 1.009 275 Q CA -0.606 55.251 55.803 0.090 0.000 0.818 275 Q CB 2.114 30.958 28.738 0.177 0.000 1.239 275 Q HN 0.332 nan 8.270 nan 0.000 0.464 276 E N 1.669 121.909 120.200 0.067 0.000 2.089 276 E HA 0.183 4.533 4.350 -0.001 0.000 0.284 276 E C -1.087 175.673 176.600 0.268 0.000 1.023 276 E CA 0.035 56.497 56.400 0.103 0.000 0.819 276 E CB 1.021 30.695 29.700 -0.043 0.000 1.076 276 E HN 0.278 nan 8.360 nan 0.000 0.396 277 T N 4.844 119.487 114.554 0.148 0.000 2.770 277 T HA 0.291 4.640 4.350 -0.001 0.000 0.297 277 T C -0.739 173.924 174.700 -0.061 0.000 0.997 277 T CA -0.607 61.533 62.100 0.068 0.000 0.949 277 T CB 0.169 69.026 68.868 -0.018 0.000 0.941 277 T HN 0.246 nan 8.240 nan 0.000 0.457 278 L N 4.878 125.942 121.223 -0.266 0.000 2.265 278 L HA 0.559 4.899 4.340 -0.001 0.000 0.288 278 L C -0.260 176.243 176.870 -0.611 0.000 1.058 278 L CA 0.394 54.882 54.840 -0.587 0.000 0.809 278 L CB 0.582 41.874 42.059 -1.278 0.000 1.179 278 L HN 0.511 nan 8.230 nan 0.000 0.429 279 T N 6.862 121.163 114.554 -0.422 0.000 2.841 279 T HA 0.582 4.931 4.350 -0.001 0.000 0.285 279 T C -0.457 174.112 174.700 -0.219 0.000 0.991 279 T CA -0.282 61.598 62.100 -0.367 0.000 0.966 279 T CB 1.041 69.778 68.868 -0.218 0.000 0.962 279 T HN 0.377 nan 8.240 nan 0.000 0.438 280 I N 3.719 124.205 120.570 -0.140 0.000 2.410 280 I HA 0.300 4.469 4.170 -0.001 0.000 0.286 280 I C 0.569 176.737 176.117 0.085 0.000 1.009 280 I CA -0.764 60.573 61.300 0.061 0.000 1.111 280 I CB 1.823 39.992 38.000 0.282 0.000 1.262 280 I HN 0.672 nan 8.210 nan 0.000 0.443 281 S N 3.658 119.381 115.700 0.039 0.000 2.523 281 S HA 0.359 4.828 4.470 -0.001 0.000 0.275 281 S C 0.292 174.914 174.600 0.037 0.000 1.281 281 S CA -0.410 57.809 58.200 0.033 0.000 1.050 281 S CB 1.233 64.441 63.200 0.013 0.000 0.937 281 S HN 0.641 nan 8.310 nan 0.000 0.492 282 S N 1.005 116.726 115.700 0.034 0.000 3.488 282 S HA -0.056 4.413 4.470 -0.001 0.000 0.492 282 S C 0.477 175.086 174.600 0.015 0.000 0.779 282 S CA 0.147 58.359 58.200 0.020 0.000 1.378 282 S CB -1.916 61.291 63.200 0.013 0.000 0.924 282 S HN 1.570 nan 8.310 nan 0.000 0.719 283 A N 3.421 126.244 122.820 0.006 0.000 2.448 283 A HA 0.649 4.969 4.320 -0.001 0.000 0.239 283 A C 0.768 178.331 177.584 -0.036 0.000 1.080 283 A CA 0.347 52.365 52.037 -0.032 0.000 0.779 283 A CB 0.439 19.379 19.000 -0.101 0.000 1.026 283 A HN 0.761 nan 8.150 nan 0.000 0.499 284 R N -0.197 120.277 120.500 -0.043 0.000 2.962 284 R HA 0.431 4.771 4.340 -0.001 0.000 0.256 284 R C 0.618 176.891 176.300 -0.045 0.000 1.199 284 R CA -0.780 55.299 56.100 -0.035 0.000 1.012 284 R CB 0.814 31.104 30.300 -0.017 0.000 1.289 284 R HN 0.328 nan 8.270 nan 0.000 0.462 285 V N 0.849 120.742 119.914 -0.035 0.000 2.667 285 V HA -0.190 3.929 4.120 -0.001 0.000 0.252 285 V C 1.722 177.795 176.094 -0.035 0.000 1.065 285 V CA 1.894 64.171 62.300 -0.038 0.000 1.083 285 V CB -0.474 31.330 31.823 -0.030 0.000 0.692 285 V HN 0.749 nan 8.190 nan 0.000 0.468 286 D N 0.548 120.933 120.400 -0.024 0.000 2.117 286 D HA -0.135 4.504 4.640 -0.001 0.000 0.198 286 D C 0.381 176.673 176.300 -0.014 0.000 0.982 286 D CA 0.968 54.958 54.000 -0.017 0.000 0.828 286 D CB -0.041 40.756 40.800 -0.006 0.000 0.967 286 D HN 0.373 nan 8.370 nan 0.000 0.464 287 D N 0.823 121.220 120.400 -0.006 0.000 2.517 287 D HA 0.159 4.798 4.640 -0.001 0.000 0.220 287 D C -0.470 175.826 176.300 -0.006 0.000 1.158 287 D CA 0.102 54.119 54.000 0.028 0.000 0.992 287 D CB 0.327 41.144 40.800 0.029 0.000 1.058 287 D HN 0.028 nan 8.370 nan 0.000 0.516 288 S N -0.397 115.292 115.700 -0.019 0.000 2.535 288 S HA 0.846 5.315 4.470 -0.001 0.000 0.272 288 S C 0.058 174.586 174.600 -0.120 0.000 1.149 288 S CA -0.445 57.723 58.200 -0.054 0.000 0.888 288 S CB 2.519 65.673 63.200 -0.076 0.000 1.110 288 S HN 0.512 nan 8.310 nan 0.000 0.463 289 G N 0.313 109.042 108.800 -0.118 0.000 2.260 289 G HA2 0.313 4.272 3.960 -0.001 0.000 0.250 289 G HA3 0.313 4.272 3.960 -0.001 0.000 0.250 289 G C -1.726 173.055 174.900 -0.198 0.000 1.340 289 G CA -0.169 44.817 45.100 -0.191 0.000 1.056 289 G HN 1.528 nan 8.290 nan 0.000 0.471 290 V N 0.828 120.591 119.914 -0.252 0.000 2.427 290 V HA 0.699 4.818 4.120 -0.001 0.000 0.286 290 V C -0.654 175.288 176.094 -0.254 0.000 1.034 290 V CA -0.297 61.936 62.300 -0.112 0.000 0.893 290 V CB 0.954 32.760 31.823 -0.027 0.000 0.982 290 V HN 0.521 nan 8.190 nan 0.000 0.452 291 F N 4.317 124.342 119.950 0.124 0.000 2.458 291 F HA 0.659 5.186 4.527 -0.001 0.000 0.336 291 F C 0.162 176.182 175.800 0.367 0.000 1.114 291 F CA -0.518 57.603 58.000 0.201 0.000 0.987 291 F CB 1.815 40.871 39.000 0.093 0.000 1.130 291 F HN 0.360 nan 8.300 nan 0.000 0.458 292 M N 3.993 123.918 119.600 0.542 0.000 2.436 292 M HA 0.503 4.983 4.480 -0.001 0.000 0.331 292 M C -1.542 174.969 176.300 0.352 0.000 1.135 292 M CA -0.504 55.044 55.300 0.414 0.000 0.987 292 M CB 1.487 34.223 32.600 0.226 0.000 1.687 292 M HN 0.772 nan 8.290 nan 0.000 0.445 293 c N 5.987 124.583 118.600 -0.007 0.000 2.239 293 c HA 0.492 5.061 4.570 -0.001 0.000 0.323 293 c C -1.035 172.981 174.090 -0.122 0.000 1.205 293 c CA -0.400 55.627 56.329 -0.504 0.000 1.584 293 c CB -0.639 41.294 42.510 -0.962 0.000 2.201 293 c HN 0.833 nan 8.230 nan 0.000 0.475 294 Y N 4.536 124.744 120.300 -0.154 0.000 2.361 294 Y HA 0.683 5.232 4.550 -0.001 0.000 0.332 294 Y C -0.048 175.816 175.900 -0.060 0.000 1.101 294 Y CA -0.349 57.717 58.100 -0.057 0.000 1.137 294 Y CB 1.431 39.899 38.460 0.014 0.000 1.207 294 Y HN 0.870 nan 8.280 nan 0.000 0.463 295 A N 5.759 128.196 122.820 -0.639 0.000 2.456 295 A HA 0.480 4.800 4.320 -0.001 0.000 0.288 295 A C -1.851 175.366 177.584 -0.612 0.000 1.042 295 A CA -0.906 50.857 52.037 -0.457 0.000 0.738 295 A CB 0.640 19.500 19.000 -0.233 0.000 1.266 295 A HN 0.779 nan 8.150 nan 0.000 0.407 296 N N 2.409 120.837 118.700 -0.453 0.000 2.269 296 N HA 0.429 5.169 4.740 -0.001 0.000 0.304 296 N C -0.998 174.460 175.510 -0.088 0.000 1.072 296 N CA -0.657 52.220 53.050 -0.288 0.000 0.802 296 N CB 1.274 39.634 38.487 -0.211 0.000 1.348 296 N HN 0.418 nan 8.380 nan 0.000 0.484 297 N N -0.765 117.921 118.700 -0.023 0.000 2.593 297 N HA 0.303 5.042 4.740 -0.001 0.000 0.304 297 N C 0.827 176.374 175.510 0.062 0.000 1.296 297 N CA -0.001 53.072 53.050 0.037 0.000 0.950 297 N CB 0.753 39.296 38.487 0.094 0.000 1.127 297 N HN 0.770 nan 8.380 nan 0.000 0.587 298 T N -3.019 111.590 114.554 0.091 0.000 3.107 298 T HA 0.104 4.453 4.350 -0.001 0.000 0.249 298 T C 1.380 176.159 174.700 0.131 0.000 1.096 298 T CA 0.317 62.468 62.100 0.085 0.000 1.012 298 T CB -0.194 68.718 68.868 0.074 0.000 0.977 298 T HN 0.356 nan 8.240 nan 0.000 0.527 299 F N 1.941 121.887 119.950 -0.006 0.000 2.293 299 F HA 0.641 5.167 4.527 -0.001 0.000 0.272 299 F C 1.422 177.221 175.800 -0.002 0.000 1.053 299 F CA 0.715 58.713 58.000 -0.005 0.000 1.152 299 F CB -0.053 38.942 39.000 -0.009 0.000 1.119 299 F HN 0.298 nan 8.300 nan 0.000 0.564 300 G N -0.850 108.059 108.800 0.182 0.000 3.247 300 G HA2 0.529 4.488 3.960 -0.001 0.000 0.226 300 G HA3 0.529 4.488 3.960 -0.001 0.000 0.226 300 G C -1.516 173.408 174.900 0.040 0.000 1.220 300 G CA -0.047 45.080 45.100 0.046 0.000 0.875 300 G HN 0.581 nan 8.290 nan 0.000 0.606 301 S N -2.204 113.508 115.700 0.020 0.000 2.625 301 S HA 0.875 5.344 4.470 -0.001 0.000 0.271 301 S C -0.724 173.847 174.600 -0.048 0.000 1.161 301 S CA 0.010 58.162 58.200 -0.080 0.000 0.820 301 S CB 1.561 64.735 63.200 -0.044 0.000 1.137 301 S HN 2.204 nan 8.310 nan 0.000 0.470 302 A N 1.055 123.792 122.820 -0.139 0.000 2.594 302 A HA 0.929 5.248 4.320 -0.001 0.000 0.291 302 A C -1.671 175.899 177.584 -0.024 0.000 1.105 302 A CA -0.849 51.162 52.037 -0.043 0.000 0.694 302 A CB 1.440 20.414 19.000 -0.044 0.000 1.291 302 A HN 1.453 nan 8.150 nan 0.000 0.410 303 N N -0.471 118.257 118.700 0.046 0.000 2.555 303 N HA 0.499 5.238 4.740 -0.001 0.000 0.265 303 N C -2.061 173.490 175.510 0.068 0.000 1.135 303 N CA -0.385 52.717 53.050 0.086 0.000 0.925 303 N CB 1.600 40.211 38.487 0.207 0.000 1.662 303 N HN 0.539 nan 8.380 nan 0.000 0.489 304 V N 0.586 120.537 119.914 0.061 0.000 2.638 304 V HA 0.644 4.763 4.120 -0.001 0.000 0.306 304 V C -0.166 176.017 176.094 0.148 0.000 1.052 304 V CA -0.557 61.793 62.300 0.084 0.000 0.885 304 V CB 1.825 33.684 31.823 0.060 0.000 0.999 304 V HN 0.940 nan 8.190 nan 0.000 0.424 305 T N 0.212 114.865 114.554 0.166 0.000 2.855 305 T HA 0.720 5.069 4.350 -0.001 0.000 0.281 305 T C -0.347 174.496 174.700 0.238 0.000 1.007 305 T CA -0.658 61.576 62.100 0.223 0.000 1.009 305 T CB 1.874 70.841 68.868 0.165 0.000 0.983 305 T HN 0.652 nan 8.240 nan 0.000 0.455 306 T N 1.101 115.844 114.554 0.317 0.000 2.907 306 T HA 0.646 4.995 4.350 -0.001 0.000 0.292 306 T C -0.814 174.063 174.700 0.296 0.000 1.043 306 T CA -0.465 61.815 62.100 0.300 0.000 1.003 306 T CB 1.509 70.586 68.868 0.348 0.000 1.084 306 T HN 0.817 nan 8.240 nan 0.000 0.483 307 T N 3.917 118.609 114.554 0.231 0.000 2.823 307 T HA 0.712 5.061 4.350 -0.001 0.000 0.279 307 T C -1.165 173.589 174.700 0.089 0.000 0.998 307 T CA -0.593 61.602 62.100 0.159 0.000 0.994 307 T CB 1.263 70.185 68.868 0.090 0.000 0.960 307 T HN 0.507 nan 8.240 nan 0.000 0.448 308 L N 2.936 124.189 121.223 0.049 0.000 2.422 308 L HA 0.709 5.048 4.340 -0.001 0.000 0.264 308 L C -1.466 175.336 176.870 -0.113 0.000 0.984 308 L CA -0.587 54.167 54.840 -0.143 0.000 0.819 308 L CB 1.671 43.609 42.059 -0.201 0.000 1.330 308 L HN 0.714 nan 8.230 nan 0.000 0.410 309 K N 4.534 124.831 120.400 -0.172 0.000 2.716 309 K HA 0.729 5.049 4.320 -0.001 0.000 0.249 309 K C -1.828 174.690 176.600 -0.138 0.000 1.004 309 K CA -0.689 55.525 56.287 -0.122 0.000 0.968 309 K CB 1.681 34.132 32.500 -0.081 0.000 1.214 309 K HN 0.367 nan 8.250 nan 0.000 0.476 310 V N 0.000 119.830 119.914 -0.139 0.000 2.409 310 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 310 V CA 0.000 62.224 62.300 -0.126 0.000 1.235 310 V CB 0.000 31.719 31.823 -0.174 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556