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 2htv_1_B DATA FIRST_RESID 82 DATA SEQUENCE VIHYSSGKDL cPVKGWAPLS KDNGIRIGSR GEVFVIREPF IScSINEcRT DATA SEQUENCE FFLTQGALLN DKHSNGTVKD RSPFRTLMSC PIGVAPSSNS RFESVAWSAT DATA SEQUENCE AcSDGPGWLT IGITGPDATA VAVLKYNGII TDTLKSWKGN IMRTQESEcV DATA SEQUENCE cQDEFcYTLI TDGPSDAQAF YKILKIKKGK IVSVKDVDAP GFHFEEcScY DATA SEQUENCE PSGENVEcVc RDNWRGSNRP WIRFNXSDLD YQIGYVcSGV FGDNPRPMDX DATA SEQUENCE STXGScNSPI NGKGRYGVKG FSFRYGDGVW IGRTKSLESR SGFEMVWDAN DATA SEQUENCE GWVSTDKDSN GXVQDIIDND NWSGYSGSFS TTGRNcTVPc FWVEMIRGQP DATA SEQUENCE KEXKTIWTSG SSIAFcGVNS DTTGWSWPDG ALLPFDI 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 82 V HA 0.000 nan 4.120 nan 0.000 0.244 82 V C 0.000 176.091 176.094 -0.005 0.000 1.182 82 V CA 0.000 62.292 62.300 -0.013 0.000 1.235 82 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 83 I N -1.492 119.062 120.570 -0.026 0.000 2.827 83 I HA 0.698 4.868 4.170 0.000 0.000 0.298 83 I C -0.165 175.913 176.117 -0.066 0.000 1.235 83 I CA -0.781 60.502 61.300 -0.027 0.000 1.021 83 I CB 1.411 39.361 38.000 -0.083 0.000 1.259 83 I HN 0.219 nan 8.210 nan 0.000 0.427 84 H N 2.487 121.511 119.070 -0.077 0.000 2.607 84 H HA 0.229 4.785 4.556 0.000 0.000 0.367 84 H C -0.946 174.388 175.328 0.010 0.000 1.181 84 H CA -0.491 55.495 56.048 -0.103 0.000 1.402 84 H CB 0.153 29.869 29.762 -0.076 0.000 1.474 84 H HN 0.769 nan 8.280 nan 0.000 0.596 85 Y N 1.556 121.896 120.300 0.066 0.000 2.641 85 Y HA -0.075 4.475 4.550 0.000 0.000 0.338 85 Y C 0.714 176.636 175.900 0.036 0.000 1.203 85 Y CA -0.599 57.518 58.100 0.028 0.000 1.954 85 Y CB -0.377 38.122 38.460 0.065 0.000 1.960 85 Y HN 0.497 nan 8.280 nan 0.000 0.417 86 S N 0.672 116.415 115.700 0.071 0.000 2.589 86 S HA 0.108 4.578 4.470 0.000 0.000 0.306 86 S C 0.119 174.769 174.600 0.084 0.000 1.221 86 S CA -0.524 57.703 58.200 0.044 0.000 1.159 86 S CB 0.499 63.646 63.200 -0.089 0.000 0.990 86 S HN 0.362 nan 8.310 nan 0.000 0.514 87 S N 2.183 117.953 115.700 0.118 0.000 2.532 87 S HA 0.785 5.255 4.470 0.000 0.000 0.299 87 S C 0.508 175.140 174.600 0.054 0.000 1.105 87 S CA -0.636 57.609 58.200 0.074 0.000 1.018 87 S CB 1.826 65.071 63.200 0.076 0.000 1.021 87 S HN 1.014 nan 8.310 nan 0.000 0.483 88 G N 2.341 111.155 108.800 0.022 0.000 5.528 88 G HA2 0.293 4.253 3.960 0.000 0.000 0.194 88 G HA3 0.293 4.253 3.960 0.000 0.000 0.194 88 G C -0.576 174.319 174.900 -0.009 0.000 0.679 88 G CA -0.450 44.654 45.100 0.008 0.000 0.640 88 G HN 0.404 nan 8.290 nan 0.000 0.397 89 K N 0.330 120.720 120.400 -0.017 0.000 2.211 89 K HA 0.749 5.069 4.320 0.000 0.000 0.237 89 K C -0.854 175.721 176.600 -0.041 0.000 1.002 89 K CA -0.634 55.636 56.287 -0.029 0.000 0.885 89 K CB 1.400 33.879 32.500 -0.035 0.000 1.136 89 K HN 0.041 nan 8.250 nan 0.000 0.448 90 D N 0.217 120.587 120.400 -0.051 0.000 2.419 90 D HA 0.321 4.961 4.640 0.000 0.000 0.234 90 D C -0.380 175.862 176.300 -0.096 0.000 1.014 90 D CA -0.559 53.397 54.000 -0.074 0.000 0.919 90 D CB 1.095 41.850 40.800 -0.075 0.000 1.366 90 D HN 0.241 nan 8.370 nan 0.000 0.490 91 L N 1.157 122.281 121.223 -0.166 0.000 2.513 91 L HA 0.079 4.419 4.340 0.000 0.000 0.272 91 L C 0.487 177.297 176.870 -0.100 0.000 1.187 91 L CA -0.294 54.419 54.840 -0.212 0.000 0.895 91 L CB -0.008 41.757 42.059 -0.491 0.000 1.147 91 L HN 0.281 nan 8.230 nan 0.000 0.483 92 c N 4.290 122.850 118.600 -0.067 0.000 2.741 92 c HA 0.121 4.691 4.570 0.000 0.000 0.403 92 c C -1.566 172.551 174.090 0.046 0.000 1.282 92 c CA -0.835 55.472 56.329 -0.036 0.000 2.053 92 c CB -0.537 41.915 42.510 -0.097 0.000 2.731 92 c HN 0.558 nan 8.230 nan 0.000 0.680 93 P HA 0.291 nan 4.420 nan 0.000 0.269 93 P C -1.027 176.128 177.300 -0.242 0.000 1.209 93 P CA 0.281 63.347 63.100 -0.057 0.000 0.776 93 P CB 0.349 32.007 31.700 -0.070 0.000 0.876 94 V N 3.758 123.412 119.914 -0.433 0.000 2.668 94 V HA 0.243 4.363 4.120 0.000 0.000 0.304 94 V C 0.662 176.443 176.094 -0.522 0.000 1.071 94 V CA -0.416 61.512 62.300 -0.619 0.000 0.894 94 V CB 1.980 33.174 31.823 -1.048 0.000 1.008 94 V HN 0.484 nan 8.190 nan 0.000 0.425 95 K N 2.364 122.508 120.400 -0.427 0.000 2.240 95 K HA 0.474 4.794 4.320 0.000 0.000 0.202 95 K C 0.836 177.317 176.600 -0.199 0.000 1.053 95 K CA 0.856 57.001 56.287 -0.235 0.000 0.973 95 K CB 0.676 33.080 32.500 -0.159 0.000 0.924 95 K HN 0.816 nan 8.250 nan 0.000 0.477 96 G N -0.293 108.265 108.800 -0.403 0.000 2.866 96 G HA2 0.463 4.423 3.960 0.000 0.000 0.289 96 G HA3 0.463 4.423 3.960 0.000 0.000 0.289 96 G C -1.980 172.522 174.900 -0.664 0.000 1.396 96 G CA -0.852 44.031 45.100 -0.362 0.000 0.848 96 G HN 0.082 nan 8.290 nan 0.000 0.515 97 W N 0.183 121.419 121.300 -0.105 0.000 2.532 97 W HA 0.684 5.344 4.660 0.000 0.000 0.321 97 W C 0.208 176.785 176.519 0.097 0.000 1.037 97 W CA -0.619 56.699 57.345 -0.045 0.000 1.220 97 W CB 2.088 31.560 29.460 0.021 0.000 1.361 97 W HN 0.691 nan 8.180 nan 0.000 0.468 98 A N 5.623 128.583 122.820 0.233 0.000 2.306 98 A HA 0.745 5.065 4.320 0.000 0.000 0.314 98 A C -2.307 175.350 177.584 0.120 0.000 1.164 98 A CA -1.780 50.360 52.037 0.172 0.000 0.822 98 A CB 0.371 19.393 19.000 0.036 0.000 1.130 98 A HN 0.384 nan 8.150 nan 0.000 0.496 99 P HA 0.108 nan 4.420 nan 0.000 0.276 99 P C 0.200 177.212 177.300 -0.479 0.000 1.235 99 P CA -0.063 62.558 63.100 -0.799 0.000 0.772 99 P CB 1.362 32.478 31.700 -0.973 0.000 0.871 100 L N 3.518 124.433 121.223 -0.514 0.000 2.347 100 L HA 0.206 4.546 4.340 0.000 0.000 0.196 100 L C 0.579 177.311 176.870 -0.230 0.000 1.072 100 L CA 1.485 56.178 54.840 -0.245 0.000 0.817 100 L CB -0.169 41.831 42.059 -0.100 0.000 1.029 100 L HN 0.589 nan 8.230 nan 0.000 0.478 101 S N -0.912 114.611 115.700 -0.296 0.000 2.550 101 S HA 0.558 5.028 4.470 0.000 0.000 0.270 101 S C -0.946 173.518 174.600 -0.227 0.000 1.145 101 S CA -0.849 57.226 58.200 -0.208 0.000 0.852 101 S CB 1.849 64.973 63.200 -0.127 0.000 1.119 101 S HN 0.188 nan 8.310 nan 0.000 0.465 102 K N 0.602 120.917 120.400 -0.142 0.000 2.513 102 K HA 0.418 4.738 4.320 0.000 0.000 0.251 102 K C -0.952 175.621 176.600 -0.045 0.000 0.939 102 K CA -0.484 55.755 56.287 -0.080 0.000 0.793 102 K CB 1.437 33.915 32.500 -0.037 0.000 1.241 102 K HN 0.793 nan 8.250 nan 0.000 0.431 103 D N 2.136 122.516 120.400 -0.033 0.000 2.392 103 D HA -0.001 4.639 4.640 0.000 0.000 0.206 103 D C -0.208 176.081 176.300 -0.018 0.000 1.046 103 D CA 0.013 53.988 54.000 -0.042 0.000 0.865 103 D CB -0.174 40.579 40.800 -0.077 0.000 0.969 103 D HN 0.776 nan 8.370 nan 0.000 0.509 104 N N -0.307 118.402 118.700 0.016 0.000 2.678 104 N HA -0.210 4.530 4.740 0.000 0.000 0.249 104 N C 1.300 176.823 175.510 0.022 0.000 1.119 104 N CA 0.237 53.310 53.050 0.037 0.000 0.718 104 N CB -0.971 37.538 38.487 0.037 0.000 1.060 104 N HN 0.435 nan 8.380 nan 0.000 0.552 105 G N 0.555 109.350 108.800 -0.007 0.000 2.505 105 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 105 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 105 G C 1.275 176.176 174.900 0.003 0.000 1.145 105 G CA 1.317 46.395 45.100 -0.036 0.000 0.761 105 G HN 0.504 nan 8.290 nan 0.000 0.571 106 I N -0.289 120.316 120.570 0.059 0.000 2.353 106 I HA -0.058 4.112 4.170 0.000 0.000 0.248 106 I C 3.022 179.281 176.117 0.236 0.000 1.119 106 I CA 0.676 62.054 61.300 0.129 0.000 1.417 106 I CB -0.247 37.850 38.000 0.160 0.000 1.078 106 I HN 0.090 nan 8.210 nan 0.000 0.421 107 R N 0.875 121.482 120.500 0.179 0.000 2.081 107 R HA -0.116 4.224 4.340 0.000 0.000 0.235 107 R C 2.287 178.616 176.300 0.048 0.000 1.131 107 R CA 1.400 57.589 56.100 0.148 0.000 0.960 107 R CB -0.270 30.090 30.300 0.101 0.000 0.856 107 R HN 0.339 nan 8.270 nan 0.000 0.436 108 I N -0.383 120.201 120.570 0.023 0.000 2.315 108 I HA -0.133 4.037 4.170 0.000 0.000 0.248 108 I C 2.258 178.344 176.117 -0.051 0.000 1.117 108 I CA 1.273 62.557 61.300 -0.026 0.000 1.404 108 I CB -0.470 37.508 38.000 -0.035 0.000 1.071 108 I HN 0.294 nan 8.210 nan 0.000 0.419 109 G N -0.404 108.385 108.800 -0.019 0.000 2.708 109 G HA2 -0.188 3.772 3.960 0.000 0.000 0.210 109 G HA3 -0.188 3.772 3.960 0.000 0.000 0.210 109 G C 1.630 176.485 174.900 -0.076 0.000 1.141 109 G CA 0.737 45.814 45.100 -0.038 0.000 0.788 109 G HN 0.343 nan 8.290 nan 0.000 0.531 110 S N -0.066 115.513 115.700 -0.201 0.000 2.399 110 S HA -0.085 4.385 4.470 0.000 0.000 0.231 110 S C 2.198 176.599 174.600 -0.330 0.000 1.022 110 S CA 1.772 59.626 58.200 -0.578 0.000 0.983 110 S CB -0.035 62.768 63.200 -0.661 0.000 0.803 110 S HN 0.632 nan 8.310 nan 0.000 0.480 111 R N -0.847 119.532 120.500 -0.200 0.000 2.551 111 R HA 0.278 4.618 4.340 0.000 0.000 0.202 111 R C 1.065 177.299 176.300 -0.111 0.000 0.861 111 R CA 0.576 56.591 56.100 -0.143 0.000 1.018 111 R CB -0.273 29.953 30.300 -0.123 0.000 1.435 111 R HN 0.306 nan 8.270 nan 0.000 0.659 112 G N 0.765 109.502 108.800 -0.106 0.000 2.562 112 G HA2 0.173 4.133 3.960 0.000 0.000 0.275 112 G HA3 0.173 4.133 3.960 0.000 0.000 0.275 112 G C -1.008 173.824 174.900 -0.113 0.000 1.196 112 G CA -0.552 44.489 45.100 -0.099 0.000 0.908 112 G HN 0.280 nan 8.290 nan 0.000 0.524 113 E N -0.615 119.508 120.200 -0.127 0.000 2.166 113 E HA 0.346 4.696 4.350 0.000 0.000 0.279 113 E C -0.680 175.794 176.600 -0.211 0.000 1.095 113 E CA 0.035 56.334 56.400 -0.168 0.000 0.888 113 E CB 1.103 30.693 29.700 -0.184 0.000 1.041 113 E HN 0.101 nan 8.360 nan 0.000 0.414 114 V N 4.617 124.405 119.914 -0.210 0.000 2.733 114 V HA 0.263 4.383 4.120 0.000 0.000 0.306 114 V C -0.369 175.633 176.094 -0.154 0.000 1.084 114 V CA -0.912 61.265 62.300 -0.206 0.000 0.905 114 V CB 1.322 33.066 31.823 -0.131 0.000 1.010 114 V HN 0.574 nan 8.190 nan 0.000 0.424 115 F N 1.944 121.841 119.950 -0.087 0.000 2.496 115 F HA 0.240 4.767 4.527 0.000 0.000 0.344 115 F C 0.736 176.485 175.800 -0.085 0.000 1.155 115 F CA -0.243 57.728 58.000 -0.049 0.000 1.302 115 F CB 0.964 39.985 39.000 0.035 0.000 1.159 115 F HN 0.206 nan 8.300 nan 0.000 0.595 116 V N 5.000 125.043 119.914 0.215 0.000 2.455 116 V HA 0.069 4.189 4.120 0.000 0.000 0.273 116 V C 0.144 176.301 176.094 0.105 0.000 1.045 116 V CA -0.039 62.323 62.300 0.103 0.000 0.976 116 V CB 0.615 32.510 31.823 0.119 0.000 0.993 116 V HN 0.383 nan 8.190 nan 0.000 0.475 117 I N 6.208 126.806 120.570 0.046 0.000 2.863 117 I HA 0.776 4.946 4.170 0.000 0.000 0.311 117 I C 0.095 176.242 176.117 0.051 0.000 1.026 117 I CA -0.457 60.853 61.300 0.016 0.000 1.077 117 I CB 1.797 39.690 38.000 -0.178 0.000 1.262 117 I HN 0.443 nan 8.210 nan 0.000 0.461 118 R N 2.201 122.741 120.500 0.068 0.000 2.634 118 R HA 0.329 4.669 4.340 0.000 0.000 0.263 118 R C -1.068 175.270 176.300 0.063 0.000 1.060 118 R CA -1.024 55.094 56.100 0.031 0.000 0.898 118 R CB 1.212 31.520 30.300 0.015 0.000 1.253 118 R HN 0.663 nan 8.270 nan 0.000 0.461 119 E N 0.621 120.838 120.200 0.029 0.000 2.416 119 E HA -0.138 4.212 4.350 0.000 0.000 0.249 119 E C -2.081 174.495 176.600 -0.040 0.000 1.124 119 E CA 0.321 56.797 56.400 0.126 0.000 0.732 119 E CB -0.599 29.263 29.700 0.270 0.000 1.286 119 E HN 0.301 nan 8.360 nan 0.000 0.394 120 P HA -0.022 nan 4.420 nan 0.000 0.249 120 P C -0.476 176.222 177.300 -1.003 0.000 1.737 120 P CA 0.237 63.099 63.100 -0.397 0.000 1.128 120 P CB -1.101 30.451 31.700 -0.246 0.000 1.942 121 F N 2.035 121.393 119.950 -0.988 0.000 2.404 121 F HA 0.586 5.113 4.527 0.000 0.000 0.339 121 F C -0.125 175.361 175.800 -0.523 0.000 1.105 121 F CA -1.797 55.415 58.000 -1.314 0.000 1.087 121 F CB 0.593 39.334 39.000 -0.432 0.000 1.143 121 F HN -0.050 nan 8.300 nan 0.000 0.491 122 I N 2.679 123.017 120.570 -0.385 0.000 2.577 122 I HA 0.444 4.614 4.170 0.000 0.000 0.300 122 I C 0.104 176.234 176.117 0.021 0.000 0.990 122 I CA -0.586 60.490 61.300 -0.372 0.000 1.283 122 I CB 1.692 39.058 38.000 -1.056 0.000 1.411 122 I HN 0.791 nan 8.210 nan 0.000 0.515 123 S N 3.650 119.469 115.700 0.198 0.000 2.543 123 S HA 0.590 5.060 4.470 0.000 0.000 0.271 123 S C -1.242 173.718 174.600 0.599 0.000 1.148 123 S CA -0.509 57.992 58.200 0.501 0.000 0.914 123 S CB 1.089 64.675 63.200 0.644 0.000 1.096 123 S HN 0.690 nan 8.310 nan 0.000 0.471 124 c N 2.826 121.729 118.600 0.504 0.000 2.707 124 c HA 0.955 5.525 4.570 0.000 0.000 0.313 124 c C 0.513 174.703 174.090 0.167 0.000 1.209 124 c CA -0.702 55.871 56.329 0.408 0.000 1.635 124 c CB 1.244 43.958 42.510 0.341 0.000 2.206 124 c HN 0.973 nan 8.230 nan 0.000 0.485 125 S N 0.452 116.152 115.700 0.000 0.000 2.766 125 S HA 0.612 5.082 4.470 0.000 0.000 0.307 125 S C 0.847 175.478 174.600 0.050 0.000 1.121 125 S CA -0.678 57.380 58.200 -0.238 0.000 0.980 125 S CB 0.410 63.268 63.200 -0.570 0.000 1.159 125 S HN 0.619 nan 8.310 nan 0.000 0.546 126 I N 1.209 121.757 120.570 -0.037 0.000 2.248 126 I HA -0.210 3.960 4.170 0.000 0.000 0.248 126 I C 1.156 177.318 176.117 0.076 0.000 1.107 126 I CA 1.285 62.636 61.300 0.086 0.000 1.373 126 I CB -0.501 37.502 38.000 0.005 0.000 1.055 126 I HN 0.632 nan 8.210 nan 0.000 0.418 127 N N -0.086 118.642 118.700 0.047 0.000 2.184 127 N HA 0.126 4.866 4.740 0.000 0.000 0.206 127 N C 0.125 175.693 175.510 0.096 0.000 1.151 127 N CA 0.186 53.274 53.050 0.064 0.000 0.878 127 N CB 1.090 39.604 38.487 0.045 0.000 1.014 127 N HN 0.447 nan 8.380 nan 0.000 0.512 128 E N -0.100 120.184 120.200 0.141 0.000 2.392 128 E HA 0.387 4.737 4.350 0.000 0.000 0.279 128 E C -1.640 175.121 176.600 0.269 0.000 0.964 128 E CA -0.558 55.956 56.400 0.190 0.000 0.777 128 E CB 2.057 31.894 29.700 0.228 0.000 1.249 128 E HN -0.089 nan 8.360 nan 0.000 0.449 129 c N 2.325 121.047 118.600 0.205 0.000 2.498 129 c HA 0.685 5.255 4.570 0.000 0.000 0.316 129 c C -0.392 173.745 174.090 0.078 0.000 1.209 129 c CA -0.526 55.925 56.329 0.203 0.000 1.518 129 c CB 0.788 43.371 42.510 0.123 0.000 2.147 129 c HN 0.654 nan 8.230 nan 0.000 0.483 130 R N 0.833 121.349 120.500 0.026 0.000 2.867 130 R HA 0.681 5.021 4.340 0.000 0.000 0.268 130 R C -1.100 174.987 176.300 -0.355 0.000 1.014 130 R CA -0.579 55.357 56.100 -0.273 0.000 0.946 130 R CB 1.936 31.865 30.300 -0.618 0.000 1.208 130 R HN 0.586 nan 8.270 nan 0.000 0.477 131 T N 2.198 116.483 114.554 -0.449 0.000 2.788 131 T HA 0.429 4.779 4.350 0.000 0.000 0.296 131 T C -0.851 173.534 174.700 -0.524 0.000 1.009 131 T CA -0.316 61.542 62.100 -0.403 0.000 0.949 131 T CB 0.084 68.791 68.868 -0.268 0.000 0.946 131 T HN 0.160 nan 8.240 nan 0.000 0.453 132 F N 4.399 123.903 119.950 -0.745 0.000 2.377 132 F HA 0.732 5.259 4.527 0.000 0.000 0.328 132 F C 0.199 175.590 175.800 -0.682 0.000 1.094 132 F CA -0.907 56.551 58.000 -0.904 0.000 1.093 132 F CB 0.771 38.970 39.000 -1.335 0.000 1.214 132 F HN 0.578 nan 8.300 nan 0.000 0.518 133 F N -0.696 119.053 119.950 -0.335 0.000 2.817 133 F HA 0.755 5.282 4.527 0.000 0.000 0.317 133 F C -2.274 173.459 175.800 -0.112 0.000 1.168 133 F CA -1.664 56.217 58.000 -0.198 0.000 0.911 133 F CB 0.936 39.814 39.000 -0.204 0.000 1.337 133 F HN 0.204 nan 8.300 nan 0.000 0.464 134 L N 0.834 122.169 121.223 0.186 0.000 2.322 134 L HA 0.930 5.270 4.340 0.000 0.000 0.269 134 L C -0.780 176.180 176.870 0.149 0.000 1.012 134 L CA -0.793 54.092 54.840 0.075 0.000 0.815 134 L CB 2.461 44.584 42.059 0.107 0.000 1.295 134 L HN 0.919 nan 8.230 nan 0.000 0.438 135 T N -1.360 113.206 114.554 0.020 0.000 2.885 135 T HA 0.203 4.553 4.350 0.000 0.000 0.322 135 T C -0.180 174.526 174.700 0.011 0.000 1.387 135 T CA -0.757 61.333 62.100 -0.017 0.000 1.041 135 T CB 2.094 70.782 68.868 -0.299 0.000 1.287 135 T HN 0.386 nan 8.240 nan 0.000 0.491 136 Q N 0.497 120.337 119.800 0.067 0.000 2.360 136 Q HA 0.242 4.582 4.340 0.000 0.000 0.202 136 Q C 1.296 177.349 176.000 0.089 0.000 0.915 136 Q CA 0.712 56.602 55.803 0.145 0.000 0.943 136 Q CB 0.424 29.266 28.738 0.173 0.000 1.064 136 Q HN 1.270 nan 8.270 nan 0.000 0.511 137 G N 1.079 109.875 108.800 -0.007 0.000 2.225 137 G HA2 -0.195 3.765 3.960 0.000 0.000 0.264 137 G HA3 -0.195 3.765 3.960 0.000 0.000 0.264 137 G C -0.047 174.938 174.900 0.141 0.000 1.060 137 G CA 0.311 45.422 45.100 0.019 0.000 0.833 137 G HN 0.517 nan 8.290 nan 0.000 0.498 138 A N -0.320 122.623 122.820 0.205 0.000 2.386 138 A HA 0.872 5.192 4.320 0.000 0.000 0.311 138 A C 0.132 177.856 177.584 0.234 0.000 1.068 138 A CA -0.750 51.397 52.037 0.183 0.000 0.743 138 A CB 1.350 20.441 19.000 0.152 0.000 1.258 138 A HN 0.726 nan 8.150 nan 0.000 0.429 139 L N 2.448 123.746 121.223 0.125 0.000 2.421 139 L HA 0.303 4.643 4.340 0.000 0.000 0.263 139 L C 1.456 178.305 176.870 -0.034 0.000 1.122 139 L CA -0.625 54.232 54.840 0.029 0.000 0.804 139 L CB 0.781 42.808 42.059 -0.053 0.000 1.150 139 L HN 0.860 nan 8.230 nan 0.000 0.457 140 L N 1.155 122.310 121.223 -0.113 0.000 1.990 140 L HA -0.226 4.114 4.340 0.000 0.000 0.213 140 L C 1.368 178.062 176.870 -0.294 0.000 1.072 140 L CA 1.568 56.247 54.840 -0.268 0.000 0.755 140 L CB -0.200 41.703 42.059 -0.260 0.000 0.889 140 L HN 0.699 nan 8.230 nan 0.000 0.432 141 N N -0.045 118.572 118.700 -0.139 0.000 2.455 141 N HA 0.051 4.791 4.740 0.000 0.000 0.258 141 N C -0.914 174.574 175.510 -0.036 0.000 1.158 141 N CA 0.142 53.147 53.050 -0.075 0.000 0.893 141 N CB -0.111 38.353 38.487 -0.038 0.000 1.173 141 N HN 0.287 nan 8.380 nan 0.000 0.503 142 D N -0.700 119.683 120.400 -0.029 0.000 2.269 142 D HA 0.149 4.789 4.640 0.000 0.000 0.244 142 D C 1.284 177.598 176.300 0.023 0.000 0.992 142 D CA -0.568 53.444 54.000 0.020 0.000 0.894 142 D CB 1.553 42.394 40.800 0.069 0.000 1.248 142 D HN 0.006 nan 8.370 nan 0.000 0.468 143 K N 1.282 121.671 120.400 -0.019 0.000 2.152 143 K HA -0.192 4.128 4.320 0.000 0.000 0.206 143 K C 0.967 177.495 176.600 -0.120 0.000 1.048 143 K CA 1.189 57.423 56.287 -0.089 0.000 0.933 143 K CB -0.214 32.180 32.500 -0.178 0.000 0.721 143 K HN 0.486 nan 8.250 nan 0.000 0.447 144 H N 1.179 120.254 119.070 0.008 0.000 2.567 144 H HA 0.023 4.579 4.556 0.000 0.000 0.276 144 H C 1.330 176.676 175.328 0.030 0.000 1.016 144 H CA 1.228 57.276 56.048 -0.001 0.000 1.186 144 H CB 0.188 29.934 29.762 -0.028 0.000 1.351 144 H HN 0.500 nan 8.280 nan 0.000 0.605 145 S N -0.385 115.391 115.700 0.126 0.000 2.577 145 S HA -0.023 4.447 4.470 0.000 0.000 0.219 145 S C 0.712 175.418 174.600 0.176 0.000 0.962 145 S CA -0.606 57.678 58.200 0.141 0.000 0.921 145 S CB 0.004 63.255 63.200 0.085 0.000 0.789 145 S HN 0.163 nan 8.310 nan 0.000 0.497 146 N N 2.212 120.988 118.700 0.126 0.000 2.411 146 N HA 0.039 4.779 4.740 0.000 0.000 0.265 146 N C 1.317 176.890 175.510 0.105 0.000 1.266 146 N CA 0.736 53.851 53.050 0.108 0.000 0.889 146 N CB 0.974 39.496 38.487 0.058 0.000 1.069 146 N HN 0.481 nan 8.380 nan 0.000 0.476 147 G N 2.751 111.605 108.800 0.091 0.000 2.537 147 G HA2 -0.248 3.712 3.960 0.000 0.000 0.220 147 G HA3 -0.248 3.712 3.960 0.000 0.000 0.220 147 G C 1.380 176.309 174.900 0.049 0.000 1.111 147 G CA 1.057 46.194 45.100 0.061 0.000 0.748 147 G HN 0.591 nan 8.290 nan 0.000 0.564 148 T N 1.007 115.590 114.554 0.049 0.000 2.544 148 T HA -0.168 4.182 4.350 0.000 0.000 0.264 148 T C 1.364 176.100 174.700 0.060 0.000 1.096 148 T CA 1.033 63.160 62.100 0.044 0.000 1.181 148 T CB -0.609 68.287 68.868 0.046 0.000 0.864 148 T HN 0.068 nan 8.240 nan 0.000 0.415 149 V N 3.432 123.402 119.914 0.093 0.000 2.886 149 V HA -0.153 3.967 4.120 0.000 0.000 0.294 149 V C 0.821 176.967 176.094 0.087 0.000 1.219 149 V CA 0.433 62.810 62.300 0.128 0.000 1.334 149 V CB -0.641 31.299 31.823 0.196 0.000 0.828 149 V HN 0.396 nan 8.190 nan 0.000 0.480 150 K N 4.132 124.564 120.400 0.054 0.000 2.494 150 K HA -0.049 4.271 4.320 0.000 0.000 0.273 150 K C 1.056 177.656 176.600 -0.001 0.000 0.970 150 K CA -0.164 56.121 56.287 -0.003 0.000 0.963 150 K CB 0.270 32.735 32.500 -0.059 0.000 0.913 150 K HN 0.632 nan 8.250 nan 0.000 0.502 151 D N 1.542 121.923 120.400 -0.032 0.000 2.144 151 D HA -0.100 4.540 4.640 0.000 0.000 0.200 151 D C 0.093 176.365 176.300 -0.046 0.000 0.978 151 D CA 1.279 55.273 54.000 -0.011 0.000 0.833 151 D CB 0.348 41.140 40.800 -0.014 0.000 0.961 151 D HN 0.326 nan 8.370 nan 0.000 0.470 152 R N 0.765 121.126 120.500 -0.231 0.000 2.369 152 R HA 0.253 4.593 4.340 0.000 0.000 0.310 152 R C -0.201 175.907 176.300 -0.320 0.000 1.141 152 R CA -0.223 55.556 56.100 -0.534 0.000 1.116 152 R CB 1.207 30.729 30.300 -1.296 0.000 1.135 152 R HN -0.005 nan 8.270 nan 0.000 0.529 153 S N 0.935 116.599 115.700 -0.060 0.000 2.638 153 S HA 0.484 4.954 4.470 0.000 0.000 0.302 153 S C -1.870 172.670 174.600 -0.100 0.000 1.096 153 S CA -1.411 56.714 58.200 -0.125 0.000 0.953 153 S CB 2.231 65.381 63.200 -0.085 0.000 1.107 153 S HN 0.236 nan 8.310 nan 0.000 0.503 154 P HA 0.025 nan 4.420 nan 0.000 0.230 154 P C 0.782 177.964 177.300 -0.196 0.000 1.158 154 P CA 0.840 63.765 63.100 -0.291 0.000 0.769 154 P CB -0.243 31.210 31.700 -0.412 0.000 0.807 155 F N -0.475 119.541 119.950 0.110 0.000 2.473 155 F HA 0.171 4.698 4.527 0.000 0.000 0.294 155 F C 1.488 177.336 175.800 0.081 0.000 1.103 155 F CA -0.773 57.276 58.000 0.081 0.000 1.442 155 F CB -0.553 38.487 39.000 0.066 0.000 1.097 155 F HN -0.256 nan 8.300 nan 0.000 0.547 156 R N 2.273 122.917 120.500 0.240 0.000 2.480 156 R HA 0.067 4.407 4.340 0.000 0.000 0.303 156 R C -0.234 176.133 176.300 0.111 0.000 0.985 156 R CA 0.428 56.640 56.100 0.187 0.000 1.051 156 R CB -0.154 30.300 30.300 0.257 0.000 0.935 156 R HN 0.210 nan 8.270 nan 0.000 0.410 157 T N 1.954 116.525 114.554 0.028 0.000 2.893 157 T HA 0.488 4.838 4.350 0.000 0.000 0.293 157 T C -0.905 173.667 174.700 -0.213 0.000 1.027 157 T CA -1.102 60.964 62.100 -0.057 0.000 0.988 157 T CB 1.365 70.246 68.868 0.022 0.000 1.043 157 T HN 0.351 nan 8.240 nan 0.000 0.461 158 L N 3.349 124.381 121.223 -0.319 0.000 2.312 158 L HA 0.816 5.156 4.340 0.000 0.000 0.281 158 L C -0.790 175.708 176.870 -0.620 0.000 1.070 158 L CA -0.270 54.340 54.840 -0.384 0.000 0.805 158 L CB 0.439 42.347 42.059 -0.250 0.000 1.174 158 L HN 0.901 nan 8.230 nan 0.000 0.434 159 M N 3.301 122.416 119.600 -0.808 0.000 2.683 159 M HA 0.577 5.057 4.480 0.000 0.000 0.274 159 M C -0.876 174.741 176.300 -1.139 0.000 1.272 159 M CA -0.662 54.085 55.300 -0.920 0.000 0.833 159 M CB 2.498 34.565 32.600 -0.889 0.000 1.708 159 M HN 0.666 nan 8.290 nan 0.000 0.463 160 S N 0.257 115.429 115.700 -0.880 0.000 2.569 160 S HA 0.923 5.393 4.470 0.000 0.000 0.280 160 S C -0.858 173.463 174.600 -0.464 0.000 1.111 160 S CA -0.789 56.861 58.200 -0.916 0.000 0.887 160 S CB 1.861 64.004 63.200 -1.761 0.000 1.095 160 S HN 1.086 nan 8.310 nan 0.000 0.476 161 C N -0.973 118.143 119.300 -0.307 0.000 3.171 161 C HA 0.877 5.337 4.460 0.000 0.000 0.308 161 C C -3.188 171.671 174.990 -0.218 0.000 1.334 161 C CA -2.186 56.730 59.018 -0.169 0.000 1.473 161 C CB 0.681 28.420 27.740 -0.001 0.000 1.866 161 C HN 0.657 nan 8.230 nan 0.000 0.465 162 P HA 0.254 nan 4.420 nan 0.000 0.269 162 P C 0.080 177.303 177.300 -0.128 0.000 1.215 162 P CA -0.038 62.983 63.100 -0.133 0.000 0.780 162 P CB 0.302 31.949 31.700 -0.087 0.000 0.898 163 I N -1.285 119.214 120.570 -0.118 0.000 2.648 163 I HA 0.390 4.560 4.170 0.000 0.000 0.284 163 I C 1.145 177.205 176.117 -0.094 0.000 1.153 163 I CA 0.135 61.363 61.300 -0.119 0.000 1.426 163 I CB -0.439 37.495 38.000 -0.111 0.000 1.381 163 I HN 0.686 nan 8.210 nan 0.000 0.571 164 G N 4.194 112.935 108.800 -0.099 0.000 2.175 164 G HA2 -0.172 3.788 3.960 0.000 0.000 0.244 164 G HA3 -0.172 3.788 3.960 0.000 0.000 0.244 164 G C 0.011 174.867 174.900 -0.073 0.000 0.982 164 G CA 0.050 45.102 45.100 -0.081 0.000 0.641 164 G HN 1.504 nan 8.290 nan 0.000 0.527 165 V N -2.308 117.555 119.914 -0.086 0.000 2.769 165 V HA 0.949 5.069 4.120 0.000 0.000 0.312 165 V C 0.599 176.632 176.094 -0.102 0.000 1.061 165 V CA -0.570 61.682 62.300 -0.081 0.000 0.931 165 V CB 1.537 33.316 31.823 -0.073 0.000 1.010 165 V HN 1.879 nan 8.190 nan 0.000 0.433 166 A N 4.933 127.695 122.820 -0.096 0.000 2.565 166 A HA 0.430 4.750 4.320 0.000 0.000 0.237 166 A C -1.795 175.701 177.584 -0.146 0.000 1.053 166 A CA -0.520 51.444 52.037 -0.121 0.000 0.755 166 A CB -0.472 18.467 19.000 -0.103 0.000 0.980 166 A HN 0.874 nan 8.150 nan 0.000 0.506 167 P HA 0.089 nan 4.420 nan 0.000 0.244 167 P C 0.217 177.467 177.300 -0.084 0.000 1.769 167 P CA 0.192 63.148 63.100 -0.240 0.000 1.102 167 P CB 0.221 31.390 31.700 -0.885 0.000 1.937 168 S N 1.249 116.885 115.700 -0.107 0.000 4.213 168 S HA 0.179 4.649 4.470 0.000 0.000 0.198 168 S C 1.425 175.853 174.600 -0.285 0.000 0.970 168 S CA 0.471 58.508 58.200 -0.272 0.000 1.707 168 S CB -0.708 62.365 63.200 -0.211 0.000 0.685 168 S HN 0.194 nan 8.310 nan 0.000 0.736 169 S N 2.872 118.500 115.700 -0.120 0.000 2.338 169 S HA -0.300 4.170 4.470 0.000 0.000 0.243 169 S C 1.020 175.593 174.600 -0.045 0.000 1.354 169 S CA 2.206 60.363 58.200 -0.072 0.000 1.754 169 S CB -1.833 61.319 63.200 -0.081 0.000 2.425 169 S HN 0.881 nan 8.310 nan 0.000 0.669 170 N N -0.675 118.000 118.700 -0.042 0.000 2.200 170 N HA 0.214 4.954 4.740 0.000 0.000 0.224 170 N C -0.811 174.692 175.510 -0.011 0.000 1.179 170 N CA -0.161 52.870 53.050 -0.032 0.000 0.877 170 N CB 0.688 39.147 38.487 -0.048 0.000 1.072 170 N HN 0.201 nan 8.380 nan 0.000 0.519 171 S N 1.130 116.859 115.700 0.049 0.000 2.525 171 S HA 0.291 4.761 4.470 0.000 0.000 0.290 171 S C -0.234 174.380 174.600 0.024 0.000 1.152 171 S CA -0.765 57.489 58.200 0.090 0.000 1.072 171 S CB 2.378 65.784 63.200 0.344 0.000 1.027 171 S HN 0.271 nan 8.310 nan 0.000 0.500 172 R N 1.515 121.958 120.500 -0.094 0.000 2.540 172 R HA 0.402 4.742 4.340 0.000 0.000 0.287 172 R C -1.127 175.105 176.300 -0.114 0.000 0.980 172 R CA -0.611 55.428 56.100 -0.101 0.000 0.966 172 R CB 0.631 30.813 30.300 -0.197 0.000 1.106 172 R HN 0.591 nan 8.270 nan 0.000 0.480 173 F N 3.245 123.112 119.950 -0.138 0.000 2.427 173 F HA 0.183 4.710 4.527 0.000 0.000 0.352 173 F C 0.569 176.279 175.800 -0.150 0.000 1.100 173 F CA 0.006 57.920 58.000 -0.143 0.000 1.191 173 F CB 1.140 40.088 39.000 -0.087 0.000 1.128 173 F HN 0.639 nan 8.300 nan 0.000 0.533 174 E N 2.655 122.231 120.200 -1.040 0.000 2.256 174 E HA 0.149 4.499 4.350 0.000 0.000 0.198 174 E C -0.238 175.872 176.600 -0.815 0.000 0.908 174 E CA 0.851 56.844 56.400 -0.678 0.000 0.915 174 E CB 0.335 29.805 29.700 -0.382 0.000 0.890 174 E HN 0.599 nan 8.360 nan 0.000 0.484 175 S N -1.264 113.665 115.700 -1.284 0.000 2.686 175 S HA 0.228 4.698 4.470 0.000 0.000 0.273 175 S C -0.761 173.637 174.600 -0.335 0.000 1.060 175 S CA -0.934 56.897 58.200 -0.615 0.000 0.845 175 S CB 1.171 64.228 63.200 -0.237 0.000 1.086 175 S HN -0.125 nan 8.310 nan 0.000 0.461 176 V N 1.418 121.367 119.914 0.057 0.000 2.387 176 V HA 0.689 4.809 4.120 0.000 0.000 0.260 176 V C 0.516 176.559 176.094 -0.085 0.000 1.054 176 V CA 0.957 63.301 62.300 0.073 0.000 0.967 176 V CB -0.301 31.588 31.823 0.110 0.000 1.036 176 V HN 1.375 nan 8.190 nan 0.000 0.481 177 A N 5.667 128.424 122.820 -0.106 0.000 2.605 177 A HA 0.692 5.012 4.320 0.000 0.000 0.294 177 A C -0.383 177.171 177.584 -0.049 0.000 1.062 177 A CA -0.739 51.175 52.037 -0.206 0.000 0.682 177 A CB 1.284 20.167 19.000 -0.195 0.000 1.278 177 A HN 0.923 nan 8.150 nan 0.000 0.410 178 W N 0.982 122.295 121.300 0.022 0.000 2.818 178 W HA 0.580 5.240 4.660 0.000 0.000 0.403 178 W C -0.078 176.474 176.519 0.055 0.000 0.991 178 W CA 0.177 57.542 57.345 0.033 0.000 1.925 178 W CB 0.251 29.725 29.460 0.024 0.000 1.166 178 W HN 0.996 nan 8.180 nan 0.000 0.605 179 S N 0.812 116.620 115.700 0.180 0.000 2.586 179 S HA 0.594 5.064 4.470 0.000 0.000 0.296 179 S C -1.083 173.535 174.600 0.029 0.000 1.120 179 S CA 0.198 58.509 58.200 0.184 0.000 0.927 179 S CB 0.640 64.011 63.200 0.284 0.000 1.114 179 S HN 0.454 nan 8.310 nan 0.000 0.453 180 A N 2.371 125.242 122.820 0.084 0.000 2.535 180 A HA 1.004 5.324 4.320 0.000 0.000 0.296 180 A C -0.321 177.277 177.584 0.023 0.000 1.248 180 A CA -0.345 51.719 52.037 0.045 0.000 0.686 180 A CB 1.374 20.412 19.000 0.063 0.000 1.315 180 A HN 1.455 nan 8.150 nan 0.000 0.460 181 T N -1.669 112.891 114.554 0.010 0.000 3.087 181 T HA 0.695 5.045 4.350 0.000 0.000 0.351 181 T C -1.424 173.273 174.700 -0.005 0.000 1.520 181 T CA 0.508 62.559 62.100 -0.083 0.000 1.111 181 T CB 0.999 69.838 68.868 -0.048 0.000 1.353 181 T HN 2.423 nan 8.240 nan 0.000 0.481 182 A N 1.736 124.556 122.820 -0.000 0.000 2.609 182 A HA 0.980 5.300 4.320 0.000 0.000 0.291 182 A C -0.714 176.897 177.584 0.045 0.000 1.096 182 A CA -0.272 51.708 52.037 -0.094 0.000 0.684 182 A CB 0.728 19.340 19.000 -0.647 0.000 1.282 182 A HN 2.262 nan 8.150 nan 0.000 0.412 183 c N -0.815 117.869 118.600 0.139 0.000 3.224 183 c HA 0.797 5.367 4.570 0.000 0.000 0.348 183 c C -0.345 173.870 174.090 0.209 0.000 1.242 183 c CA -0.250 56.232 56.329 0.255 0.000 1.180 183 c CB 0.727 43.378 42.510 0.235 0.000 1.458 183 c HN 1.870 nan 8.230 nan 0.000 0.485 184 S N 0.067 115.796 115.700 0.049 0.000 2.608 184 S HA 0.669 5.139 4.470 0.000 0.000 0.291 184 S C 0.428 174.980 174.600 -0.081 0.000 1.146 184 S CA 0.305 58.342 58.200 -0.272 0.000 1.043 184 S CB 1.126 63.819 63.200 -0.846 0.000 1.037 184 S HN 1.041 nan 8.310 nan 0.000 0.520 185 D N 1.156 121.458 120.400 -0.163 0.000 2.368 185 D HA 0.363 5.003 4.640 0.000 0.000 0.218 185 D C 1.166 177.166 176.300 -0.500 0.000 1.112 185 D CA 0.447 54.389 54.000 -0.098 0.000 0.834 185 D CB 0.015 40.831 40.800 0.026 0.000 0.953 185 D HN 0.838 nan 8.370 nan 0.000 0.505 186 G N 1.532 109.740 108.800 -0.987 0.000 2.882 186 G HA2 -0.215 3.745 3.960 0.000 0.000 0.198 186 G HA3 -0.215 3.745 3.960 0.000 0.000 0.198 186 G C -1.550 173.001 174.900 -0.582 0.000 1.977 186 G CA 0.090 44.472 45.100 -1.197 0.000 1.541 186 G HN 0.314 nan 8.290 nan 0.000 0.567 187 P HA 0.279 nan 4.420 nan 0.000 0.228 187 P C 1.083 178.254 177.300 -0.215 0.000 1.166 187 P CA 2.037 65.019 63.100 -0.196 0.000 0.812 187 P CB 0.759 32.416 31.700 -0.072 0.000 0.857 188 G N -0.956 107.696 108.800 -0.247 0.000 3.140 188 G HA2 0.510 4.470 3.960 0.000 0.000 0.271 188 G HA3 0.510 4.470 3.960 0.000 0.000 0.271 188 G C -1.967 172.561 174.900 -0.619 0.000 1.370 188 G CA -0.635 44.234 45.100 -0.385 0.000 1.014 188 G HN -0.008 nan 8.290 nan 0.000 0.541 189 W N -0.400 120.577 121.300 -0.539 0.000 2.683 189 W HA 0.560 5.220 4.660 0.000 0.000 0.329 189 W C -0.684 175.636 176.519 -0.332 0.000 1.037 189 W CA -0.659 56.509 57.345 -0.295 0.000 1.232 189 W CB 2.140 31.525 29.460 -0.124 0.000 1.390 189 W HN 0.377 nan 8.180 nan 0.000 0.465 190 L N 4.640 125.953 121.223 0.149 0.000 2.275 190 L HA 0.731 5.071 4.340 0.000 0.000 0.288 190 L C 0.066 176.996 176.870 0.100 0.000 1.046 190 L CA -0.006 54.928 54.840 0.158 0.000 0.805 190 L CB 0.842 43.018 42.059 0.194 0.000 1.193 190 L HN 0.403 nan 8.230 nan 0.000 0.426 191 T N 3.445 118.036 114.554 0.061 0.000 2.848 191 T HA 0.695 5.045 4.350 0.000 0.000 0.285 191 T C -0.314 174.386 174.700 0.001 0.000 0.995 191 T CA -0.444 61.653 62.100 -0.005 0.000 0.970 191 T CB 0.935 69.784 68.868 -0.033 0.000 0.976 191 T HN 0.471 nan 8.240 nan 0.000 0.441 192 I N 2.588 123.149 120.570 -0.014 0.000 2.448 192 I HA 0.535 4.705 4.170 0.000 0.000 0.281 192 I C 0.451 176.540 176.117 -0.047 0.000 1.027 192 I CA -0.840 60.450 61.300 -0.016 0.000 1.111 192 I CB 1.611 39.615 38.000 0.007 0.000 1.236 192 I HN 0.953 nan 8.210 nan 0.000 0.452 193 G N 7.167 115.919 108.800 -0.080 0.000 2.417 193 G HA2 0.722 4.682 3.960 0.000 0.000 0.320 193 G HA3 0.722 4.682 3.960 0.000 0.000 0.320 193 G C -0.696 174.080 174.900 -0.207 0.000 1.204 193 G CA -0.419 44.601 45.100 -0.134 0.000 0.923 193 G HN 0.454 nan 8.290 nan 0.000 0.466 194 I N 1.769 122.144 120.570 -0.325 0.000 2.353 194 I HA 0.520 4.690 4.170 0.000 0.000 0.293 194 I C 0.658 176.155 176.117 -1.033 0.000 0.992 194 I CA -0.133 60.846 61.300 -0.536 0.000 1.268 194 I CB 2.112 39.804 38.000 -0.514 0.000 1.387 194 I HN 0.504 nan 8.210 nan 0.000 0.478 195 T N 3.124 117.157 114.554 -0.868 0.000 2.647 195 T HA 0.792 5.142 4.350 0.000 0.000 0.295 195 T C -0.324 174.242 174.700 -0.224 0.000 1.126 195 T CA 0.323 61.891 62.100 -0.887 0.000 1.040 195 T CB 1.345 69.985 68.868 -0.380 0.000 1.472 195 T HN 1.088 nan 8.240 nan 0.000 0.500 196 G N 1.395 110.284 108.800 0.148 0.000 2.627 196 G HA2 0.025 3.985 3.960 0.000 0.000 0.214 196 G HA3 0.025 3.985 3.960 0.000 0.000 0.214 196 G C -2.921 172.199 174.900 0.368 0.000 1.331 196 G CA -0.312 44.916 45.100 0.214 0.000 0.891 196 G HN 0.766 nan 8.290 nan 0.000 0.539 197 P HA 0.328 nan 4.420 nan 0.000 0.276 197 P C 0.008 177.400 177.300 0.154 0.000 1.261 197 P CA -0.168 63.012 63.100 0.133 0.000 0.800 197 P CB 0.789 32.526 31.700 0.062 0.000 1.066 198 D N 0.299 120.718 120.400 0.032 0.000 2.178 198 D HA -0.090 4.550 4.640 0.000 0.000 0.202 198 D C 1.868 178.180 176.300 0.020 0.000 0.974 198 D CA 1.500 55.497 54.000 -0.004 0.000 0.841 198 D CB -0.362 40.385 40.800 -0.089 0.000 0.953 198 D HN 0.399 nan 8.370 nan 0.000 0.478 199 A N 0.214 123.039 122.820 0.009 0.000 1.970 199 A HA -0.038 4.282 4.320 0.000 0.000 0.216 199 A C 1.610 179.197 177.584 0.005 0.000 1.170 199 A CA 1.544 53.576 52.037 -0.008 0.000 0.645 199 A CB -0.068 18.923 19.000 -0.015 0.000 0.816 199 A HN 0.266 nan 8.150 nan 0.000 0.447 200 T N -2.510 112.067 114.554 0.038 0.000 3.483 200 T HA 0.657 5.007 4.350 0.000 0.000 0.258 200 T C 0.098 174.844 174.700 0.076 0.000 1.013 200 T CA 0.121 62.247 62.100 0.043 0.000 1.078 200 T CB -0.008 68.879 68.868 0.032 0.000 1.111 200 T HN 0.588 nan 8.240 nan 0.000 0.538 201 A N 1.115 124.008 122.820 0.122 0.000 2.498 201 A HA 0.601 4.921 4.320 0.000 0.000 0.239 201 A C 0.189 177.801 177.584 0.048 0.000 1.068 201 A CA -0.199 51.925 52.037 0.145 0.000 0.766 201 A CB 0.274 19.448 19.000 0.290 0.000 1.003 201 A HN 0.570 nan 8.150 nan 0.000 0.497 202 V N 1.317 121.219 119.914 -0.019 0.000 2.680 202 V HA 0.626 4.746 4.120 0.000 0.000 0.309 202 V C 0.422 176.468 176.094 -0.079 0.000 1.052 202 V CA -0.194 62.092 62.300 -0.024 0.000 0.908 202 V CB 1.861 33.677 31.823 -0.011 0.000 1.001 202 V HN 1.213 nan 8.190 nan 0.000 0.431 203 A N 4.328 127.127 122.820 -0.036 0.000 2.260 203 A HA 0.703 5.023 4.320 0.000 0.000 0.312 203 A C -0.590 176.975 177.584 -0.033 0.000 1.321 203 A CA -0.365 51.643 52.037 -0.049 0.000 0.928 203 A CB 0.647 19.646 19.000 -0.002 0.000 1.158 203 A HN 0.661 nan 8.150 nan 0.000 0.542 204 V N 5.289 125.173 119.914 -0.049 0.000 2.348 204 V HA 0.242 4.362 4.120 0.000 0.000 0.270 204 V C 0.098 176.187 176.094 -0.009 0.000 1.037 204 V CA -0.186 62.101 62.300 -0.022 0.000 0.872 204 V CB 0.679 32.490 31.823 -0.020 0.000 1.002 204 V HN 0.738 nan 8.190 nan 0.000 0.464 205 L N 5.271 126.500 121.223 0.011 0.000 2.357 205 L HA 0.649 4.989 4.340 0.000 0.000 0.273 205 L C -0.013 176.886 176.870 0.050 0.000 1.080 205 L CA -0.588 54.270 54.840 0.029 0.000 0.803 205 L CB 1.120 43.200 42.059 0.036 0.000 1.174 205 L HN 0.547 nan 8.230 nan 0.000 0.443 206 K N 1.842 122.284 120.400 0.070 0.000 2.502 206 K HA 0.453 4.773 4.320 0.000 0.000 0.257 206 K C -1.810 174.882 176.600 0.153 0.000 0.938 206 K CA -0.766 55.577 56.287 0.094 0.000 0.819 206 K CB 2.940 35.477 32.500 0.061 0.000 1.333 206 K HN 0.360 nan 8.250 nan 0.000 0.434 207 Y N 2.288 122.616 120.300 0.047 0.000 2.338 207 Y HA 0.195 4.745 4.550 0.000 0.000 0.333 207 Y C -0.258 175.689 175.900 0.078 0.000 0.968 207 Y CA -0.438 57.698 58.100 0.060 0.000 1.123 207 Y CB 1.041 39.516 38.460 0.025 0.000 1.165 207 Y HN 0.720 nan 8.280 nan 0.000 0.452 208 N N 4.164 122.669 118.700 -0.324 0.000 2.721 208 N HA -0.220 4.520 4.740 0.000 0.000 0.249 208 N C 0.900 176.413 175.510 0.004 0.000 1.072 208 N CA 1.674 54.647 53.050 -0.128 0.000 0.710 208 N CB -1.204 37.231 38.487 -0.086 0.000 0.993 208 N HN 1.323 nan 8.380 nan 0.000 0.547 209 G N -1.690 107.121 108.800 0.019 0.000 2.225 209 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 209 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 209 G C 0.008 174.950 174.900 0.070 0.000 0.988 209 G CA 0.412 45.541 45.100 0.048 0.000 0.625 209 G HN 0.390 nan 8.290 nan 0.000 0.527 210 I N 1.980 122.597 120.570 0.078 0.000 2.336 210 I HA 0.389 4.559 4.170 0.000 0.000 0.292 210 I C 1.246 177.414 176.117 0.085 0.000 0.991 210 I CA -1.501 59.847 61.300 0.080 0.000 1.227 210 I CB 1.097 39.147 38.000 0.083 0.000 1.366 210 I HN 0.060 nan 8.210 nan 0.000 0.466 211 I N 6.201 126.811 120.570 0.066 0.000 2.821 211 I HA -0.121 4.050 4.170 0.000 0.000 0.294 211 I C 1.362 177.513 176.117 0.056 0.000 1.210 211 I CA 0.656 61.990 61.300 0.057 0.000 1.430 211 I CB 0.381 38.406 38.000 0.041 0.000 1.356 211 I HN 0.729 nan 8.210 nan 0.000 0.563 212 T N -0.194 114.395 114.554 0.059 0.000 3.004 212 T HA 0.258 4.608 4.350 0.000 0.000 0.266 212 T C 0.124 174.839 174.700 0.025 0.000 0.986 212 T CA -0.289 61.839 62.100 0.046 0.000 0.902 212 T CB 0.559 69.467 68.868 0.066 0.000 1.118 212 T HN 0.614 nan 8.240 nan 0.000 0.522 213 D N -0.767 119.647 120.400 0.024 0.000 2.808 213 D HA 0.418 5.058 4.640 0.000 0.000 0.294 213 D C -1.666 174.640 176.300 0.011 0.000 1.278 213 D CA -0.089 53.919 54.000 0.012 0.000 0.756 213 D CB 1.700 42.504 40.800 0.007 0.000 1.271 213 D HN 0.071 nan 8.370 nan 0.000 0.425 214 T N 0.415 114.972 114.554 0.005 0.000 2.868 214 T HA 0.675 5.025 4.350 0.000 0.000 0.306 214 T C -1.443 173.261 174.700 0.006 0.000 1.224 214 T CA -0.480 61.623 62.100 0.005 0.000 1.012 214 T CB 1.757 70.628 68.868 0.006 0.000 1.221 214 T HN 0.326 nan 8.240 nan 0.000 0.499 215 L N 1.933 123.165 121.223 0.014 0.000 2.505 215 L HA 0.680 5.020 4.340 0.000 0.000 0.266 215 L C -0.970 175.937 176.870 0.062 0.000 0.954 215 L CA -0.480 54.378 54.840 0.030 0.000 0.852 215 L CB 1.828 43.903 42.059 0.026 0.000 1.282 215 L HN 0.602 nan 8.230 nan 0.000 0.403 216 K N 1.821 122.271 120.400 0.085 0.000 2.139 216 K HA 0.623 4.943 4.320 0.000 0.000 0.243 216 K C -0.384 176.333 176.600 0.195 0.000 0.983 216 K CA -0.635 55.714 56.287 0.103 0.000 0.890 216 K CB 1.766 34.308 32.500 0.070 0.000 1.090 216 K HN 0.667 nan 8.250 nan 0.000 0.445 217 S N 1.466 117.251 115.700 0.141 0.000 2.549 217 S HA -0.012 4.458 4.470 0.000 0.000 0.286 217 S C 0.339 175.031 174.600 0.153 0.000 1.314 217 S CA -0.055 58.207 58.200 0.103 0.000 1.062 217 S CB 0.101 63.289 63.200 -0.019 0.000 0.865 217 S HN 0.671 nan 8.310 nan 0.000 0.498 218 W N 3.803 125.071 121.300 -0.052 0.000 3.008 218 W HA 0.595 5.255 4.660 0.000 0.000 0.355 218 W C 0.857 177.290 176.519 -0.144 0.000 1.095 218 W CA -0.597 56.697 57.345 -0.085 0.000 1.738 218 W CB 0.219 29.630 29.460 -0.083 0.000 1.091 218 W HN 0.554 nan 8.180 nan 0.000 0.574 219 K N 0.774 120.791 120.400 -0.638 0.000 2.477 219 K HA 0.304 4.624 4.320 0.000 0.000 0.208 219 K C 1.295 177.665 176.600 -0.384 0.000 1.117 219 K CA 0.390 56.298 56.287 -0.631 0.000 1.039 219 K CB 0.603 32.511 32.500 -0.985 0.000 0.937 219 K HN 0.118 nan 8.250 nan 0.000 0.570 220 G N 1.676 110.314 108.800 -0.270 0.000 2.341 220 G HA2 -0.342 3.618 3.960 0.000 0.000 0.292 220 G HA3 -0.342 3.618 3.960 0.000 0.000 0.292 220 G C -0.260 174.555 174.900 -0.141 0.000 1.021 220 G CA 0.771 45.777 45.100 -0.157 0.000 0.905 220 G HN 0.467 nan 8.290 nan 0.000 0.508 221 N N -0.383 118.214 118.700 -0.173 0.000 2.722 221 N HA 0.404 5.144 4.740 0.000 0.000 0.242 221 N C 0.580 176.046 175.510 -0.074 0.000 1.398 221 N CA -0.826 52.156 53.050 -0.113 0.000 0.755 221 N CB 0.114 38.533 38.487 -0.114 0.000 1.268 221 N HN 0.369 nan 8.380 nan 0.000 0.522 222 I N 1.413 121.975 120.570 -0.013 0.000 7.316 222 I HA -0.290 3.880 4.170 0.000 0.000 0.126 222 I C 0.262 176.451 176.117 0.119 0.000 1.806 222 I CA 0.428 61.772 61.300 0.072 0.000 2.125 222 I CB -0.857 37.144 38.000 0.001 0.000 3.572 222 I HN 0.681 nan 8.210 nan 0.000 0.196 223 M N 5.041 124.712 119.600 0.118 0.000 2.269 223 M HA 0.168 4.648 4.480 0.000 0.000 0.350 223 M C 0.551 176.972 176.300 0.202 0.000 1.429 223 M CA 1.039 56.374 55.300 0.058 0.000 1.063 223 M CB 0.213 32.843 32.600 0.050 0.000 1.841 223 M HN 0.350 nan 8.290 nan 0.000 0.455 224 R N 2.634 123.244 120.500 0.182 0.000 2.919 224 R HA 0.728 5.068 4.340 0.000 0.000 0.260 224 R C -0.674 175.741 176.300 0.191 0.000 1.067 224 R CA -0.951 55.284 56.100 0.225 0.000 1.003 224 R CB 2.186 32.621 30.300 0.226 0.000 1.192 224 R HN 0.692 nan 8.270 nan 0.000 0.488 225 T N -1.187 113.472 114.554 0.174 0.000 2.696 225 T HA 0.109 4.459 4.350 0.000 0.000 0.291 225 T C 0.623 175.403 174.700 0.134 0.000 1.095 225 T CA -0.494 61.691 62.100 0.141 0.000 1.026 225 T CB 1.627 70.552 68.868 0.096 0.000 1.390 225 T HN 0.619 nan 8.240 nan 0.000 0.513 226 Q N 0.294 120.152 119.800 0.096 0.000 2.082 226 Q HA -0.184 4.156 4.340 0.000 0.000 0.211 226 Q C -0.085 175.959 176.000 0.072 0.000 1.002 226 Q CA 2.128 57.977 55.803 0.077 0.000 0.868 226 Q CB -0.119 28.636 28.738 0.028 0.000 0.931 226 Q HN 0.693 nan 8.270 nan 0.000 0.414 227 E N -0.604 119.581 120.200 -0.025 0.000 3.181 227 E HA -0.151 4.199 4.350 0.000 0.000 0.293 227 E C -0.449 176.006 176.600 -0.240 0.000 0.936 227 E CA 1.104 57.507 56.400 0.004 0.000 0.975 227 E CB -2.067 27.825 29.700 0.319 0.000 1.496 227 E HN 0.423 nan 8.360 nan 0.000 0.429 228 S N -1.041 114.266 115.700 -0.656 0.000 2.611 228 S HA 0.375 4.845 4.470 0.000 0.000 0.268 228 S C -0.629 173.634 174.600 -0.562 0.000 1.156 228 S CA -0.373 57.475 58.200 -0.586 0.000 0.817 228 S CB 2.156 65.500 63.200 0.241 0.000 1.122 228 S HN 0.262 nan 8.310 nan 0.000 0.466 229 E N 0.865 121.048 120.200 -0.027 0.000 2.465 229 E HA 0.288 4.638 4.350 0.000 0.000 0.260 229 E C 0.571 177.274 176.600 0.171 0.000 0.980 229 E CA -0.455 56.060 56.400 0.191 0.000 0.927 229 E CB -0.111 29.853 29.700 0.440 0.000 0.934 229 E HN 0.793 nan 8.360 nan 0.000 0.459 230 c N 2.494 121.187 118.600 0.156 0.000 2.574 230 c HA 0.703 5.273 4.570 0.000 0.000 0.335 230 c C 0.240 174.472 174.090 0.236 0.000 1.493 230 c CA -1.009 55.431 56.329 0.184 0.000 2.217 230 c CB 0.090 42.699 42.510 0.164 0.000 2.056 230 c HN 0.575 nan 8.230 nan 0.000 0.607 231 V N -0.006 120.067 119.914 0.264 0.000 2.656 231 V HA 0.534 4.654 4.120 0.000 0.000 0.307 231 V C -0.241 176.074 176.094 0.369 0.000 1.051 231 V CA -0.157 62.309 62.300 0.276 0.000 0.893 231 V CB 1.241 33.172 31.823 0.182 0.000 0.999 231 V HN 1.177 nan 8.190 nan 0.000 0.426 232 c N 3.811 122.618 118.600 0.345 0.000 2.561 232 c HA 0.828 5.398 4.570 0.000 0.000 0.319 232 c C -0.400 173.919 174.090 0.382 0.000 1.198 232 c CA -0.774 55.780 56.329 0.374 0.000 1.665 232 c CB 1.302 43.991 42.510 0.300 0.000 2.258 232 c HN 0.931 nan 8.230 nan 0.000 0.493 233 Q N 0.873 120.922 119.800 0.415 0.000 2.327 233 Q HA 0.257 4.597 4.340 0.000 0.000 0.265 233 Q C -1.491 174.731 176.000 0.369 0.000 0.993 233 Q CA -0.501 55.513 55.803 0.351 0.000 0.885 233 Q CB 1.888 30.791 28.738 0.275 0.000 1.379 233 Q HN 0.860 nan 8.270 nan 0.000 0.408 234 D N 3.044 123.642 120.400 0.330 0.000 2.803 234 D HA -0.208 4.432 4.640 0.000 0.000 0.233 234 D C -0.235 176.102 176.300 0.062 0.000 1.182 234 D CA 1.609 55.796 54.000 0.311 0.000 0.726 234 D CB -0.525 40.468 40.800 0.321 0.000 0.987 234 D HN 0.931 nan 8.370 nan 0.000 0.412 235 E N -2.382 117.765 120.200 -0.089 0.000 3.562 235 E HA -0.285 4.065 4.350 0.000 0.000 0.298 235 E C -0.014 176.255 176.600 -0.553 0.000 0.830 235 E CA 1.121 57.273 56.400 -0.413 0.000 1.013 235 E CB -1.159 28.121 29.700 -0.700 0.000 1.510 235 E HN 0.512 nan 8.360 nan 0.000 0.463 236 F N 0.198 120.143 119.950 -0.008 0.000 2.482 236 F HA 0.389 4.916 4.527 0.000 0.000 0.331 236 F C 0.443 176.135 175.800 -0.180 0.000 1.115 236 F CA -0.978 56.934 58.000 -0.147 0.000 0.955 236 F CB 1.396 40.291 39.000 -0.174 0.000 1.136 236 F HN -0.143 nan 8.300 nan 0.000 0.452 237 c N 2.918 121.451 118.600 -0.112 0.000 2.411 237 c HA 0.679 5.249 4.570 0.000 0.000 0.330 237 c C -0.777 173.173 174.090 -0.232 0.000 1.224 237 c CA -1.115 55.204 56.329 -0.016 0.000 1.770 237 c CB 0.341 42.904 42.510 0.088 0.000 2.297 237 c HN 0.657 nan 8.230 nan 0.000 0.507 238 Y N 0.376 120.811 120.300 0.226 0.000 2.562 238 Y HA 0.771 5.321 4.550 0.000 0.000 0.343 238 Y C 0.590 176.636 175.900 0.243 0.000 1.025 238 Y CA -0.595 57.666 58.100 0.269 0.000 1.082 238 Y CB 1.796 40.547 38.460 0.485 0.000 1.264 238 Y HN 0.649 nan 8.280 nan 0.000 0.478 239 T N 1.621 116.378 114.554 0.338 0.000 2.739 239 T HA 0.529 4.879 4.350 0.000 0.000 0.303 239 T C -1.920 172.847 174.700 0.111 0.000 1.389 239 T CA -0.803 61.432 62.100 0.225 0.000 1.001 239 T CB 1.864 70.814 68.868 0.137 0.000 1.436 239 T HN 0.592 nan 8.240 nan 0.000 0.500 240 L N 1.200 122.480 121.223 0.095 0.000 2.386 240 L HA 0.800 5.140 4.340 0.000 0.000 0.271 240 L C -1.688 175.243 176.870 0.101 0.000 0.993 240 L CA -0.871 53.988 54.840 0.031 0.000 0.819 240 L CB 1.161 43.220 42.059 0.000 0.000 1.294 240 L HN 0.621 nan 8.230 nan 0.000 0.414 241 I N 2.900 123.555 120.570 0.142 0.000 2.608 241 I HA 0.434 4.604 4.170 0.000 0.000 0.295 241 I C -0.648 175.728 176.117 0.432 0.000 1.049 241 I CA -0.470 60.989 61.300 0.265 0.000 1.063 241 I CB 2.502 40.673 38.000 0.286 0.000 1.248 241 I HN 0.525 nan 8.210 nan 0.000 0.424 242 T N 3.220 117.994 114.554 0.368 0.000 2.856 242 T HA 0.407 4.757 4.350 0.000 0.000 0.283 242 T C -1.175 173.541 174.700 0.027 0.000 1.008 242 T CA -0.503 61.788 62.100 0.317 0.000 0.997 242 T CB 1.806 70.868 68.868 0.323 0.000 0.992 242 T HN 0.439 nan 8.240 nan 0.000 0.454 243 D N 0.232 120.488 120.400 -0.240 0.000 2.964 243 D HA 0.642 5.282 4.640 0.000 0.000 0.234 243 D C 0.043 176.183 176.300 -0.266 0.000 1.223 243 D CA 0.409 54.079 54.000 -0.551 0.000 0.889 243 D CB 1.774 41.596 40.800 -1.630 0.000 1.609 243 D HN 0.927 nan 8.370 nan 0.000 0.523 244 G N 2.785 111.490 108.800 -0.158 0.000 2.316 244 G HA2 0.027 3.987 3.960 0.000 0.000 0.349 244 G HA3 0.027 3.987 3.960 0.000 0.000 0.349 244 G C -2.924 171.989 174.900 0.021 0.000 1.274 244 G CA -0.772 44.325 45.100 -0.004 0.000 1.018 244 G HN 0.412 nan 8.290 nan 0.000 0.486 245 P HA 0.284 nan 4.420 nan 0.000 0.272 245 P C 0.629 178.001 177.300 0.119 0.000 1.230 245 P CA 0.700 63.803 63.100 0.005 0.000 0.788 245 P CB 1.403 33.048 31.700 -0.090 0.000 0.949 246 S N -1.567 114.187 115.700 0.090 0.000 2.559 246 S HA 0.091 4.561 4.470 0.000 0.000 0.226 246 S C 1.049 175.596 174.600 -0.088 0.000 1.000 246 S CA -0.121 58.194 58.200 0.192 0.000 0.948 246 S CB -0.299 63.017 63.200 0.194 0.000 0.870 246 S HN 0.267 nan 8.310 nan 0.000 0.497 247 D N 1.983 122.276 120.400 -0.179 0.000 2.149 247 D HA 0.375 5.015 4.640 0.000 0.000 0.206 247 D C 1.107 177.075 176.300 -0.552 0.000 0.967 247 D CA 1.223 55.072 54.000 -0.252 0.000 0.848 247 D CB 0.524 41.208 40.800 -0.194 0.000 0.998 247 D HN 0.555 nan 8.370 nan 0.000 0.474 248 A N -0.399 121.883 122.820 -0.896 0.000 4.238 248 A HA 0.335 4.655 4.320 0.000 0.000 0.196 248 A C -0.647 175.998 177.584 -1.564 0.000 0.732 248 A CA -0.372 50.418 52.037 -2.079 0.000 0.721 248 A CB 0.494 18.658 19.000 -1.394 0.000 1.642 248 A HN -0.129 nan 8.150 nan 0.000 0.861 249 Q N 0.255 119.104 119.800 -1.585 0.000 2.304 249 Q HA 0.386 4.726 4.340 0.000 0.000 0.301 249 Q C 0.082 175.856 176.000 -0.376 0.000 1.063 249 Q CA 0.758 56.178 55.803 -0.639 0.000 0.947 249 Q CB 0.844 29.286 28.738 -0.492 0.000 1.201 249 Q HN 0.831 nan 8.270 nan 0.000 0.389 250 A N 2.820 125.525 122.820 -0.192 0.000 2.464 250 A HA 0.853 5.173 4.320 0.000 0.000 0.268 250 A C -1.309 175.593 177.584 -1.136 0.000 1.244 250 A CA -0.556 51.261 52.037 -0.366 0.000 0.871 250 A CB 0.983 19.961 19.000 -0.037 0.000 1.400 250 A HN 0.528 nan 8.150 nan 0.000 0.455 251 F N -0.858 118.605 119.950 -0.812 0.000 2.540 251 F HA 0.661 5.188 4.527 0.000 0.000 0.317 251 F C -0.952 174.417 175.800 -0.717 0.000 1.104 251 F CA -0.384 57.187 58.000 -0.716 0.000 0.913 251 F CB 1.629 40.543 39.000 -0.143 0.000 1.170 251 F HN 0.452 nan 8.300 nan 0.000 0.450 252 Y N 0.240 120.766 120.300 0.377 0.000 2.570 252 Y HA 0.776 5.326 4.550 0.000 0.000 0.345 252 Y C -0.490 175.457 175.900 0.078 0.000 1.014 252 Y CA -1.383 56.864 58.100 0.246 0.000 1.063 252 Y CB 2.051 40.511 38.460 -0.001 0.000 1.272 252 Y HN 0.371 nan 8.280 nan 0.000 0.477 253 K N 1.923 122.387 120.400 0.107 0.000 2.469 253 K HA 0.596 4.916 4.320 0.000 0.000 0.254 253 K C -1.677 174.810 176.600 -0.188 0.000 0.939 253 K CA -0.883 55.305 56.287 -0.166 0.000 0.812 253 K CB 2.585 34.821 32.500 -0.441 0.000 1.301 253 K HN 0.417 nan 8.250 nan 0.000 0.433 254 I N 3.436 123.845 120.570 -0.270 0.000 2.412 254 I HA 0.426 4.596 4.170 0.000 0.000 0.296 254 I C -0.278 175.709 176.117 -0.215 0.000 0.987 254 I CA -0.668 60.424 61.300 -0.347 0.000 1.180 254 I CB 1.175 38.823 38.000 -0.586 0.000 1.340 254 I HN 0.442 nan 8.210 nan 0.000 0.455 255 L N 4.994 126.145 121.223 -0.121 0.000 2.354 255 L HA 0.569 4.909 4.340 0.000 0.000 0.269 255 L C -0.165 176.698 176.870 -0.011 0.000 1.005 255 L CA -0.906 53.897 54.840 -0.062 0.000 0.819 255 L CB 2.369 44.404 42.059 -0.041 0.000 1.311 255 L HN 0.495 nan 8.230 nan 0.000 0.423 256 K N 3.266 123.620 120.400 -0.075 0.000 2.507 256 K HA 0.628 4.948 4.320 0.000 0.000 0.253 256 K C -1.428 175.092 176.600 -0.132 0.000 0.969 256 K CA -0.357 55.800 56.287 -0.215 0.000 0.908 256 K CB 1.166 33.561 32.500 -0.175 0.000 1.127 256 K HN 0.517 nan 8.250 nan 0.000 0.437 257 I N 3.210 123.702 120.570 -0.131 0.000 2.474 257 I HA 0.365 4.535 4.170 0.000 0.000 0.294 257 I C -0.493 175.626 176.117 0.004 0.000 1.005 257 I CA -0.899 60.384 61.300 -0.028 0.000 1.113 257 I CB 1.985 39.977 38.000 -0.013 0.000 1.289 257 I HN 0.401 nan 8.210 nan 0.000 0.436 258 K N 5.874 126.263 120.400 -0.019 0.000 2.502 258 K HA 0.283 4.603 4.320 0.000 0.000 0.254 258 K C -0.611 175.834 176.600 -0.258 0.000 0.947 258 K CA -0.578 55.599 56.287 -0.184 0.000 0.834 258 K CB 0.819 33.188 32.500 -0.218 0.000 1.112 258 K HN 0.425 nan 8.250 nan 0.000 0.427 259 K N 2.368 122.516 120.400 -0.420 0.000 3.071 259 K HA -0.236 4.085 4.320 0.000 0.000 0.262 259 K C 0.554 176.949 176.600 -0.342 0.000 0.977 259 K CA 1.190 57.010 56.287 -0.780 0.000 0.721 259 K CB -1.974 30.073 32.500 -0.756 0.000 1.293 259 K HN 1.194 nan 8.250 nan 0.000 0.475 260 G N -0.854 107.907 108.800 -0.065 0.000 2.205 260 G HA2 -0.365 3.595 3.960 0.000 0.000 0.261 260 G HA3 -0.365 3.595 3.960 0.000 0.000 0.261 260 G C -0.052 174.851 174.900 0.005 0.000 0.980 260 G CA 0.776 45.907 45.100 0.053 0.000 0.632 260 G HN 0.406 nan 8.290 nan 0.000 0.533 261 K N 0.499 120.876 120.400 -0.038 0.000 2.211 261 K HA 0.604 4.924 4.320 0.000 0.000 0.275 261 K C 0.477 177.067 176.600 -0.015 0.000 1.024 261 K CA -0.800 55.471 56.287 -0.026 0.000 0.887 261 K CB 1.623 34.099 32.500 -0.040 0.000 1.084 261 K HN 0.242 nan 8.250 nan 0.000 0.463 262 I N 3.622 124.184 120.570 -0.015 0.000 2.483 262 I HA -0.059 4.111 4.170 0.000 0.000 0.291 262 I C 0.701 176.806 176.117 -0.021 0.000 1.112 262 I CA -0.119 61.168 61.300 -0.022 0.000 1.350 262 I CB 0.441 38.422 38.000 -0.033 0.000 1.419 262 I HN 0.442 nan 8.210 nan 0.000 0.523 263 V N 4.884 124.792 119.914 -0.011 0.000 3.577 263 V HA 0.063 4.183 4.120 0.000 0.000 0.294 263 V C 0.405 176.471 176.094 -0.047 0.000 1.317 263 V CA 0.422 62.719 62.300 -0.004 0.000 1.169 263 V CB -1.386 30.479 31.823 0.070 0.000 1.011 263 V HN 1.004 nan 8.190 nan 0.000 0.426 264 S N -0.874 114.790 115.700 -0.059 0.000 2.963 264 S HA 0.211 4.681 4.470 0.000 0.000 0.249 264 S C -1.103 173.446 174.600 -0.084 0.000 0.669 264 S CA -0.369 57.788 58.200 -0.071 0.000 0.892 264 S CB 0.123 63.278 63.200 -0.075 0.000 1.119 264 S HN 1.180 nan 8.310 nan 0.000 0.578 265 V N -0.706 119.148 119.914 -0.101 0.000 3.074 265 V HA 1.049 5.169 4.120 0.000 0.000 0.314 265 V C -0.758 175.257 176.094 -0.133 0.000 1.117 265 V CA -0.798 61.420 62.300 -0.136 0.000 1.014 265 V CB 1.965 33.678 31.823 -0.184 0.000 1.057 265 V HN 1.368 nan 8.190 nan 0.000 0.438 266 K N 1.407 121.714 120.400 -0.155 0.000 2.535 266 K HA 0.467 4.787 4.320 0.000 0.000 0.250 266 K C -1.199 175.321 176.600 -0.133 0.000 0.948 266 K CA -0.275 55.948 56.287 -0.107 0.000 0.796 266 K CB 1.728 34.200 32.500 -0.047 0.000 1.216 266 K HN 0.902 nan 8.250 nan 0.000 0.432 267 D N 2.418 122.761 120.400 -0.095 0.000 2.350 267 D HA 0.126 4.766 4.640 0.000 0.000 0.249 267 D C -0.491 175.790 176.300 -0.031 0.000 1.119 267 D CA -0.045 53.904 54.000 -0.085 0.000 0.886 267 D CB 1.454 42.231 40.800 -0.038 0.000 1.195 267 D HN 0.179 nan 8.370 nan 0.000 0.437 268 V N 3.424 123.269 119.914 -0.116 0.000 2.333 268 V HA 0.025 4.145 4.120 0.000 0.000 0.274 268 V C 0.360 176.397 176.094 -0.095 0.000 1.028 268 V CA -0.604 61.481 62.300 -0.359 0.000 0.851 268 V CB 1.441 32.908 31.823 -0.593 0.000 1.000 268 V HN 0.426 nan 8.190 nan 0.000 0.456 269 D N 5.279 125.680 120.400 0.001 0.000 2.393 269 D HA 0.444 5.084 4.640 0.000 0.000 0.232 269 D C -0.061 176.239 176.300 -0.001 0.000 1.192 269 D CA -0.032 54.013 54.000 0.076 0.000 0.882 269 D CB 1.478 42.356 40.800 0.130 0.000 1.038 269 D HN 0.636 nan 8.370 nan 0.000 0.499 270 A N 5.628 128.472 122.820 0.040 0.000 3.216 270 A HA 0.342 4.662 4.320 0.000 0.000 0.321 270 A C -2.591 175.137 177.584 0.240 0.000 1.042 270 A CA -1.112 50.879 52.037 -0.077 0.000 0.838 270 A CB 0.926 19.843 19.000 -0.138 0.000 1.136 270 A HN 0.330 nan 8.150 nan 0.000 0.483 271 P HA 0.292 nan 4.420 nan 0.000 0.271 271 P C 0.979 178.550 177.300 0.451 0.000 1.226 271 P CA 1.694 64.967 63.100 0.289 0.000 0.765 271 P CB 1.110 32.920 31.700 0.183 0.000 0.835 272 G N 2.219 111.299 108.800 0.466 0.000 2.194 272 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 272 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 272 G C -0.273 174.782 174.900 0.258 0.000 0.987 272 G CA -0.463 44.826 45.100 0.315 0.000 0.635 272 G HN 0.408 nan 8.290 nan 0.000 0.520 273 F N 1.167 121.265 119.950 0.247 0.000 2.425 273 F HA 0.688 5.215 4.527 0.000 0.000 0.331 273 F C 0.597 176.529 175.800 0.220 0.000 1.085 273 F CA -1.005 57.064 58.000 0.115 0.000 1.028 273 F CB 1.407 40.370 39.000 -0.062 0.000 1.177 273 F HN 0.078 nan 8.300 nan 0.000 0.487 274 H N 3.764 122.841 119.070 0.012 0.000 2.991 274 H HA 0.320 4.876 4.556 0.000 0.000 0.304 274 H C -1.651 173.519 175.328 -0.263 0.000 1.040 274 H CA -0.546 55.570 56.048 0.115 0.000 1.410 274 H CB 0.636 30.589 29.762 0.319 0.000 1.529 274 H HN 0.446 nan 8.280 nan 0.000 0.509 275 F N 3.289 122.886 119.950 -0.589 0.000 2.415 275 F HA 0.354 4.881 4.527 0.000 0.000 0.348 275 F C 0.289 175.942 175.800 -0.245 0.000 1.119 275 F CA -0.304 57.409 58.000 -0.478 0.000 1.069 275 F CB 1.453 40.026 39.000 -0.712 0.000 1.124 275 F HN 0.415 nan 8.300 nan 0.000 0.472 276 E N 1.666 121.902 120.200 0.061 0.000 2.366 276 E HA 0.220 4.570 4.350 0.000 0.000 0.278 276 E C -1.131 175.544 176.600 0.126 0.000 0.923 276 E CA -1.050 55.410 56.400 0.099 0.000 0.761 276 E CB 2.038 31.784 29.700 0.077 0.000 1.231 276 E HN 0.582 nan 8.360 nan 0.000 0.443 277 E N 0.162 120.453 120.200 0.151 0.000 2.197 277 E HA -0.236 4.114 4.350 0.000 0.000 0.184 277 E C -0.735 175.950 176.600 0.141 0.000 1.439 277 E CA 0.078 56.571 56.400 0.154 0.000 0.688 277 E CB -1.728 28.059 29.700 0.144 0.000 1.090 277 E HN 0.325 nan 8.360 nan 0.000 0.341 278 c N 1.396 120.087 118.600 0.152 0.000 2.652 278 c HA 0.240 4.810 4.570 0.000 0.000 0.412 278 c C 1.184 175.374 174.090 0.167 0.000 1.294 278 c CA -0.288 56.140 56.329 0.165 0.000 2.127 278 c CB 0.808 43.419 42.510 0.170 0.000 2.691 278 c HN 0.454 nan 8.230 nan 0.000 0.615 279 S N 1.460 117.271 115.700 0.184 0.000 2.438 279 S HA 0.501 4.971 4.470 0.000 0.000 0.316 279 S C -0.279 174.451 174.600 0.215 0.000 1.084 279 S CA -0.457 57.866 58.200 0.205 0.000 1.107 279 S CB 0.472 63.802 63.200 0.217 0.000 0.981 279 S HN 0.853 nan 8.310 nan 0.000 0.466 280 c N 2.756 121.487 118.600 0.218 0.000 2.668 280 c HA 0.970 5.540 4.570 0.000 0.000 0.355 280 c C -0.936 173.332 174.090 0.297 0.000 1.277 280 c CA -0.901 55.517 56.329 0.148 0.000 1.787 280 c CB 0.645 43.210 42.510 0.091 0.000 2.233 280 c HN 0.961 nan 8.230 nan 0.000 0.495 281 Y N -1.890 118.461 120.300 0.086 0.000 2.638 281 Y HA 0.572 5.122 4.550 0.000 0.000 0.334 281 Y C -3.306 172.601 175.900 0.012 0.000 1.182 281 Y CA -2.221 55.946 58.100 0.112 0.000 1.102 281 Y CB 0.043 38.647 38.460 0.241 0.000 1.343 281 Y HN 0.488 nan 8.280 nan 0.000 0.463 282 P HA 0.310 nan 4.420 nan 0.000 0.278 282 P C -0.692 176.622 177.300 0.022 0.000 1.238 282 P CA -0.127 62.958 63.100 -0.026 0.000 0.794 282 P CB 1.987 33.694 31.700 0.012 0.000 0.955 283 S N 1.275 116.918 115.700 -0.094 0.000 2.680 283 S HA 0.538 5.008 4.470 0.000 0.000 0.262 283 S C 0.539 175.080 174.600 -0.099 0.000 1.138 283 S CA 0.458 58.615 58.200 -0.071 0.000 1.072 283 S CB -0.087 63.047 63.200 -0.109 0.000 1.097 283 S HN 0.929 nan 8.310 nan 0.000 0.468 284 G N 4.699 113.457 108.800 -0.070 0.000 2.815 284 G HA2 -0.310 3.650 3.960 0.000 0.000 0.326 284 G HA3 -0.310 3.650 3.960 0.000 0.000 0.326 284 G C 0.441 175.308 174.900 -0.055 0.000 1.191 284 G CA 1.065 46.130 45.100 -0.059 0.000 0.965 284 G HN 0.678 nan 8.290 nan 0.000 0.564 285 E N 0.906 121.065 120.200 -0.069 0.000 2.601 285 E HA 0.220 4.570 4.350 0.000 0.000 0.219 285 E C 0.709 177.234 176.600 -0.125 0.000 0.964 285 E CA -0.279 56.082 56.400 -0.064 0.000 1.050 285 E CB 0.260 29.939 29.700 -0.035 0.000 1.068 285 E HN 0.428 nan 8.360 nan 0.000 0.496 286 N N -0.289 118.308 118.700 -0.171 0.000 2.725 286 N HA 0.378 5.118 4.740 0.000 0.000 0.312 286 N C -0.917 174.348 175.510 -0.409 0.000 1.295 286 N CA -0.422 52.459 53.050 -0.280 0.000 0.914 286 N CB 1.716 40.070 38.487 -0.222 0.000 1.177 286 N HN -0.242 nan 8.380 nan 0.000 0.601 287 V N 0.904 120.432 119.914 -0.644 0.000 2.488 287 V HA 0.253 4.373 4.120 0.000 0.000 0.293 287 V C -0.528 175.115 176.094 -0.751 0.000 1.027 287 V CA -0.607 61.240 62.300 -0.756 0.000 0.862 287 V CB 1.583 32.759 31.823 -1.079 0.000 1.008 287 V HN 0.518 nan 8.190 nan 0.000 0.428 288 E N 2.970 122.759 120.200 -0.685 0.000 2.214 288 E HA 0.717 5.067 4.350 0.000 0.000 0.274 288 E C -1.166 175.147 176.600 -0.478 0.000 0.977 288 E CA -0.495 55.574 56.400 -0.552 0.000 0.827 288 E CB 2.037 31.323 29.700 -0.691 0.000 1.130 288 E HN 0.677 nan 8.360 nan 0.000 0.394 289 c N 1.596 120.167 118.600 -0.049 0.000 2.782 289 c HA 0.462 5.032 4.570 0.000 0.000 0.328 289 c C -0.565 173.710 174.090 0.308 0.000 1.145 289 c CA -0.870 55.524 56.329 0.109 0.000 1.358 289 c CB 1.060 43.663 42.510 0.154 0.000 1.841 289 c HN 0.453 nan 8.230 nan 0.000 0.477 290 V N 1.881 121.973 119.914 0.297 0.000 2.459 290 V HA 0.679 4.799 4.120 0.000 0.000 0.295 290 V C 0.148 176.374 176.094 0.219 0.000 1.029 290 V CA -0.118 62.370 62.300 0.313 0.000 0.874 290 V CB 1.140 33.126 31.823 0.272 0.000 0.985 290 V HN 1.169 nan 8.190 nan 0.000 0.438 291 c N 3.199 121.905 118.600 0.178 0.000 3.459 291 c HA 0.746 5.316 4.570 0.000 0.000 0.358 291 c C 0.031 174.142 174.090 0.036 0.000 2.992 291 c CA -1.039 55.366 56.329 0.125 0.000 1.568 291 c CB 1.677 44.311 42.510 0.206 0.000 3.388 291 c HN 0.908 nan 8.230 nan 0.000 0.515 292 R N 1.208 121.725 120.500 0.027 0.000 2.480 292 R HA 0.407 4.747 4.340 0.000 0.000 0.306 292 R C -1.763 174.556 176.300 0.033 0.000 0.958 292 R CA -0.013 56.099 56.100 0.020 0.000 0.861 292 R CB 0.947 31.269 30.300 0.036 0.000 1.171 292 R HN 0.835 nan 8.270 nan 0.000 0.445 293 D N 3.453 123.880 120.400 0.045 0.000 2.443 293 D HA 0.050 4.690 4.640 0.000 0.000 0.221 293 D C -0.284 176.140 176.300 0.206 0.000 1.097 293 D CA -0.075 54.017 54.000 0.154 0.000 0.865 293 D CB 0.905 41.750 40.800 0.075 0.000 1.034 293 D HN 0.668 nan 8.370 nan 0.000 0.511 294 N N 3.359 122.311 118.700 0.420 0.000 2.412 294 N HA -0.068 4.672 4.740 0.000 0.000 0.184 294 N C 1.075 176.596 175.510 0.018 0.000 1.101 294 N CA -0.133 53.050 53.050 0.221 0.000 0.881 294 N CB 0.197 38.873 38.487 0.314 0.000 0.969 294 N HN 0.508 nan 8.380 nan 0.000 0.459 295 W N 2.800 123.874 121.300 -0.377 0.000 2.519 295 W HA 0.045 4.705 4.660 0.000 0.000 0.313 295 W C 1.287 177.622 176.519 -0.306 0.000 1.156 295 W CA 1.480 58.524 57.345 -0.503 0.000 1.394 295 W CB -0.096 28.950 29.460 -0.689 0.000 1.154 295 W HN 0.022 nan 8.180 nan 0.000 0.498 296 R N 0.034 120.324 120.500 -0.350 0.000 2.493 296 R HA 0.270 4.610 4.340 0.000 0.000 0.404 296 R C -0.419 175.638 176.300 -0.405 0.000 0.834 296 R CA 0.343 56.159 56.100 -0.474 0.000 1.056 296 R CB -0.784 29.040 30.300 -0.792 0.000 1.620 296 R HN 0.147 nan 8.270 nan 0.000 0.570 297 G N 0.052 108.696 108.800 -0.259 0.000 2.417 297 G HA2 0.433 4.393 3.960 0.000 0.000 0.320 297 G HA3 0.433 4.393 3.960 0.000 0.000 0.320 297 G C -0.106 174.684 174.900 -0.183 0.000 1.204 297 G CA -0.386 44.575 45.100 -0.232 0.000 0.923 297 G HN 0.072 nan 8.290 nan 0.000 0.466 298 S N 1.186 116.709 115.700 -0.295 0.000 2.478 298 S HA 0.005 4.475 4.470 0.000 0.000 0.222 298 S C 1.235 175.682 174.600 -0.255 0.000 1.008 298 S CA -0.018 57.998 58.200 -0.306 0.000 0.928 298 S CB -0.074 62.814 63.200 -0.520 0.000 0.781 298 S HN 0.834 nan 8.310 nan 0.000 0.518 299 N N 1.569 120.127 118.700 -0.237 0.000 2.476 299 N HA 0.252 4.992 4.740 0.000 0.000 0.276 299 N C -0.642 174.916 175.510 0.080 0.000 1.204 299 N CA -0.550 52.492 53.050 -0.013 0.000 0.974 299 N CB 0.486 39.000 38.487 0.045 0.000 1.204 299 N HN -0.007 nan 8.380 nan 0.000 0.543 300 R N 0.108 120.664 120.500 0.093 0.000 2.294 300 R HA 0.399 4.739 4.340 0.000 0.000 0.319 300 R C -2.181 174.051 176.300 -0.114 0.000 0.984 300 R CA -1.612 54.497 56.100 0.016 0.000 0.861 300 R CB 1.326 31.646 30.300 0.035 0.000 1.104 300 R HN 0.539 nan 8.270 nan 0.000 0.451 301 P HA 0.039 nan 4.420 nan 0.000 0.275 301 P C -0.701 176.488 177.300 -0.185 0.000 1.227 301 P CA -0.075 62.422 63.100 -1.005 0.000 0.781 301 P CB 0.713 31.506 31.700 -1.511 0.000 0.906 302 W N 3.922 125.190 121.300 -0.053 0.000 2.967 302 W HA 0.830 5.490 4.660 0.000 0.000 0.342 302 W C -1.867 174.874 176.519 0.371 0.000 1.162 302 W CA -1.318 56.171 57.345 0.240 0.000 1.085 302 W CB 1.158 30.805 29.460 0.313 0.000 1.460 302 W HN 0.275 nan 8.180 nan 0.000 0.584 303 I N 1.368 122.381 120.570 0.739 0.000 2.785 303 I HA 0.445 4.615 4.170 0.000 0.000 0.293 303 I C -1.582 174.853 176.117 0.530 0.000 1.446 303 I CA -0.762 60.798 61.300 0.433 0.000 1.028 303 I CB 2.431 40.430 38.000 -0.002 0.000 1.349 303 I HN 0.682 nan 8.210 nan 0.000 0.438 304 R N 6.672 127.481 120.500 0.516 0.000 2.628 304 R HA 0.712 5.052 4.340 0.000 0.000 0.288 304 R C -2.126 174.355 176.300 0.303 0.000 0.980 304 R CA -0.423 55.838 56.100 0.269 0.000 0.891 304 R CB 1.822 32.289 30.300 0.280 0.000 1.188 304 R HN 0.547 nan 8.270 nan 0.000 0.450 305 F N 1.107 121.067 119.950 0.017 0.000 2.645 305 F HA 0.467 4.994 4.527 0.000 0.000 0.310 305 F C -0.967 174.763 175.800 -0.117 0.000 1.102 305 F CA -1.158 56.837 58.000 -0.008 0.000 0.952 305 F CB 1.074 40.091 39.000 0.028 0.000 1.326 305 F HN 0.600 nan 8.300 nan 0.000 0.456 309 D N 1.990 122.410 120.400 0.032 0.000 2.378 309 D HA 0.217 4.857 4.640 0.000 0.000 0.227 309 D C 0.136 176.453 176.300 0.028 0.000 1.012 309 D CA 0.531 54.535 54.000 0.006 0.000 0.905 309 D CB -0.005 40.786 40.800 -0.016 0.000 0.895 309 D HN 0.232 nan 8.370 nan 0.000 0.532 310 L N 0.652 121.931 121.223 0.094 0.000 4.140 310 L HA -0.186 4.154 4.340 0.000 0.000 0.406 310 L C -0.786 176.123 176.870 0.065 0.000 1.175 310 L CA 0.292 55.187 54.840 0.092 0.000 0.939 310 L CB -1.509 40.559 42.059 0.015 0.000 2.105 310 L HN -0.002 nan 8.230 nan 0.000 0.803 311 D N 0.370 120.789 120.400 0.032 0.000 2.325 311 D HA 0.423 5.063 4.640 0.000 0.000 0.251 311 D C 0.450 176.753 176.300 0.005 0.000 1.196 311 D CA 0.009 53.953 54.000 -0.092 0.000 0.866 311 D CB 0.454 41.206 40.800 -0.081 0.000 1.101 311 D HN 0.394 nan 8.370 nan 0.000 0.476 312 Y N 0.053 120.376 120.300 0.038 0.000 2.593 312 Y HA 0.646 5.196 4.550 0.000 0.000 0.330 312 Y C -0.217 175.719 175.900 0.060 0.000 1.223 312 Y CA -1.076 57.071 58.100 0.078 0.000 1.350 312 Y CB 0.991 39.446 38.460 -0.008 0.000 1.499 312 Y HN 0.128 nan 8.280 nan 0.000 0.554 313 Q N 1.349 121.391 119.800 0.404 0.000 2.380 313 Q HA 0.451 4.791 4.340 0.000 0.000 0.245 313 Q C -1.282 174.744 176.000 0.042 0.000 0.893 313 Q CA -0.450 55.510 55.803 0.261 0.000 0.922 313 Q CB 2.554 31.496 28.738 0.340 0.000 1.432 313 Q HN 0.795 nan 8.270 nan 0.000 0.434 314 I N -1.561 118.875 120.570 -0.223 0.000 3.205 314 I HA 1.021 5.191 4.170 0.000 0.000 0.310 314 I C 0.428 175.935 176.117 -1.016 0.000 1.089 314 I CA -0.802 60.120 61.300 -0.630 0.000 1.023 314 I CB 1.771 39.485 38.000 -0.476 0.000 1.269 314 I HN 0.623 nan 8.210 nan 0.000 0.512 315 G N 0.224 108.416 108.800 -1.014 0.000 2.327 315 G HA2 0.362 4.322 3.960 0.000 0.000 0.291 315 G HA3 0.362 4.322 3.960 0.000 0.000 0.291 315 G C -2.386 172.094 174.900 -0.700 0.000 1.290 315 G CA -0.724 43.987 45.100 -0.648 0.000 0.857 315 G HN 0.593 nan 8.290 nan 0.000 0.520 316 Y N -0.914 119.278 120.300 -0.179 0.000 2.524 316 Y HA 0.535 5.085 4.550 0.000 0.000 0.344 316 Y C 0.676 176.684 175.900 0.179 0.000 1.012 316 Y CA -0.747 57.336 58.100 -0.028 0.000 1.068 316 Y CB 2.450 40.799 38.460 -0.185 0.000 1.249 316 Y HN 0.374 nan 8.280 nan 0.000 0.468 317 V N 3.358 123.413 119.914 0.234 0.000 2.420 317 V HA -0.128 3.992 4.120 0.000 0.000 0.274 317 V C 0.896 176.967 176.094 -0.038 0.000 1.003 317 V CA -0.065 62.191 62.300 -0.072 0.000 1.092 317 V CB -0.876 30.956 31.823 0.014 0.000 1.002 317 V HN 1.079 nan 8.190 nan 0.000 0.473 318 c N 3.090 121.599 118.600 -0.152 0.000 2.336 318 c HA -0.188 4.382 4.570 0.000 0.000 0.278 318 c C 2.231 176.299 174.090 -0.036 0.000 1.172 318 c CA 1.424 57.706 56.329 -0.078 0.000 1.779 318 c CB -0.720 41.717 42.510 -0.122 0.000 1.986 318 c HN 1.038 nan 8.230 nan 0.000 0.430 319 S N 0.516 116.173 115.700 -0.071 0.000 3.255 319 S HA -0.017 4.453 4.470 0.000 0.000 0.393 319 S C 1.117 175.650 174.600 -0.112 0.000 1.170 319 S CA 0.623 58.767 58.200 -0.093 0.000 0.926 319 S CB 0.222 63.363 63.200 -0.097 0.000 0.627 319 S HN 0.731 nan 8.310 nan 0.000 0.465 320 G N 3.098 111.764 108.800 -0.224 0.000 2.650 320 G HA2 0.096 4.056 3.960 0.000 0.000 0.214 320 G HA3 0.096 4.056 3.960 0.000 0.000 0.214 320 G C 0.394 174.815 174.900 -0.799 0.000 1.136 320 G CA 0.421 45.240 45.100 -0.468 0.000 0.789 320 G HN 0.807 nan 8.290 nan 0.000 0.536 321 V N 2.805 122.463 119.914 -0.428 0.000 2.149 321 V HA 0.205 4.325 4.120 0.000 0.000 0.245 321 V C 0.010 175.984 176.094 -0.200 0.000 1.349 321 V CA -0.769 61.324 62.300 -0.345 0.000 1.289 321 V CB -1.425 30.273 31.823 -0.209 0.000 1.401 321 V HN 0.220 nan 8.190 nan 0.000 0.501 322 F N 1.866 121.770 119.950 -0.077 0.000 2.612 322 F HA 0.192 4.719 4.527 0.000 0.000 0.389 322 F C 1.566 177.313 175.800 -0.087 0.000 1.055 322 F CA 0.066 58.023 58.000 -0.072 0.000 1.232 322 F CB 0.559 39.520 39.000 -0.065 0.000 1.044 322 F HN 0.465 nan 8.300 nan 0.000 0.560 323 G N 1.816 110.678 108.800 0.102 0.000 3.434 323 G HA2 0.027 3.987 3.960 0.000 0.000 0.258 323 G HA3 0.027 3.987 3.960 0.000 0.000 0.258 323 G C -0.488 174.392 174.900 -0.034 0.000 1.128 323 G CA -0.104 44.978 45.100 -0.030 0.000 0.792 323 G HN 0.544 nan 8.290 nan 0.000 0.539 324 D N 0.098 120.507 120.400 0.016 0.000 2.340 324 D HA 0.343 4.984 4.640 0.000 0.000 0.243 324 D C -0.900 175.414 176.300 0.023 0.000 0.988 324 D CA -0.768 53.236 54.000 0.006 0.000 0.959 324 D CB 1.506 42.305 40.800 -0.001 0.000 1.226 324 D HN 0.002 nan 8.370 nan 0.000 0.509 325 N N 1.654 120.378 118.700 0.039 0.000 2.397 325 N HA 0.308 5.048 4.740 0.000 0.000 0.291 325 N C -2.976 172.584 175.510 0.085 0.000 1.065 325 N CA -1.422 51.665 53.050 0.062 0.000 0.884 325 N CB 2.767 41.300 38.487 0.078 0.000 1.551 325 N HN 0.161 nan 8.380 nan 0.000 0.487 326 P HA 0.266 nan 4.420 nan 0.000 0.274 326 P C -0.808 176.515 177.300 0.038 0.000 1.260 326 P CA 0.011 63.153 63.100 0.070 0.000 0.793 326 P CB 1.216 32.964 31.700 0.081 0.000 1.048 327 R N -1.760 118.760 120.500 0.033 0.000 2.752 327 R HA 0.619 4.959 4.340 0.000 0.000 0.277 327 R C -3.087 173.241 176.300 0.047 0.000 1.024 327 R CA -1.694 54.413 56.100 0.012 0.000 0.866 327 R CB 0.536 30.878 30.300 0.071 0.000 1.278 327 R HN 0.188 nan 8.270 nan 0.000 0.473 328 P HA 0.294 nan 4.420 nan 0.000 0.314 328 P C -0.382 177.039 177.300 0.203 0.000 1.306 328 P CA -1.000 62.164 63.100 0.105 0.000 0.782 328 P CB 0.842 32.581 31.700 0.066 0.000 1.337 329 M N -1.326 118.356 119.600 0.136 0.000 2.113 329 M HA 0.222 4.702 4.480 0.000 0.000 0.288 329 M C 0.066 176.398 176.300 0.052 0.000 1.225 329 M CA 0.225 55.569 55.300 0.072 0.000 1.148 329 M CB -0.506 32.106 32.600 0.020 0.000 1.388 329 M HN 0.073 nan 8.290 nan 0.000 0.469 336 S N -1.914 113.791 115.700 0.008 0.000 2.572 336 S HA 0.451 4.922 4.470 0.000 0.000 0.274 336 S C 0.419 174.999 174.600 -0.034 0.000 1.150 336 S CA -0.055 58.107 58.200 -0.062 0.000 0.944 336 S CB 0.985 64.085 63.200 -0.168 0.000 1.071 336 S HN 1.036 nan 8.310 nan 0.000 0.479 337 c N 3.692 122.286 118.600 -0.010 0.000 2.562 337 c HA 0.213 4.783 4.570 0.000 0.000 0.266 337 c C 1.765 175.922 174.090 0.113 0.000 1.382 337 c CA 0.241 56.601 56.329 0.051 0.000 1.742 337 c CB -1.568 40.967 42.510 0.041 0.000 1.812 337 c HN 0.890 nan 8.230 nan 0.000 0.559 338 N N -0.060 118.648 118.700 0.014 0.000 2.167 338 N HA 0.015 4.755 4.740 0.000 0.000 0.234 338 N C -0.430 174.928 175.510 -0.253 0.000 1.312 338 N CA 0.360 53.426 53.050 0.027 0.000 0.861 338 N CB 0.263 38.791 38.487 0.069 0.000 1.217 338 N HN 0.522 nan 8.380 nan 0.000 0.504 339 S N -0.386 114.961 115.700 -0.587 0.000 2.565 339 S HA 0.575 5.045 4.470 0.000 0.000 0.269 339 S C -3.417 170.333 174.600 -1.417 0.000 1.153 339 S CA -0.979 56.623 58.200 -0.998 0.000 0.835 339 S CB 2.428 65.299 63.200 -0.548 0.000 1.122 339 S HN -0.035 nan 8.310 nan 0.000 0.462 340 P HA 0.352 nan 4.420 nan 0.000 0.276 340 P C -0.757 176.143 177.300 -0.666 0.000 1.253 340 P CA -0.111 62.349 63.100 -1.067 0.000 0.766 340 P CB 0.296 31.505 31.700 -0.818 0.000 0.845 341 I N 3.916 124.148 120.570 -0.563 0.000 2.566 341 I HA 0.223 4.393 4.170 0.000 0.000 0.303 341 I C 0.963 176.792 176.117 -0.479 0.000 0.983 341 I CA 0.020 61.032 61.300 -0.481 0.000 1.235 341 I CB 1.097 38.798 38.000 -0.498 0.000 1.386 341 I HN 0.447 nan 8.210 nan 0.000 0.494 342 N N 2.563 121.138 118.700 -0.209 0.000 2.459 342 N HA -0.076 4.664 4.740 0.000 0.000 0.252 342 N C 0.433 175.878 175.510 -0.108 0.000 1.651 342 N CA 0.881 53.848 53.050 -0.139 0.000 3.277 342 N CB -0.842 37.572 38.487 -0.122 0.000 1.520 342 N HN 0.744 nan 8.380 nan 0.000 1.135 343 G N -1.029 107.709 108.800 -0.102 0.000 4.211 343 G HA2 0.138 4.098 3.960 0.000 0.000 0.192 343 G HA3 0.138 4.098 3.960 0.000 0.000 0.192 343 G C 0.229 175.100 174.900 -0.048 0.000 0.951 343 G CA 0.023 45.082 45.100 -0.067 0.000 0.804 343 G HN 0.051 nan 8.290 nan 0.000 0.489 344 K N 0.890 121.250 120.400 -0.068 0.000 2.438 344 K HA 0.256 4.576 4.320 0.000 0.000 0.206 344 K C 2.069 178.632 176.600 -0.062 0.000 1.081 344 K CA 0.415 56.683 56.287 -0.032 0.000 1.053 344 K CB 1.094 33.584 32.500 -0.016 0.000 0.908 344 K HN 0.183 nan 8.250 nan 0.000 0.556 345 G N 2.160 110.876 108.800 -0.139 0.000 2.442 345 G HA2 -0.321 3.639 3.960 0.000 0.000 0.219 345 G HA3 -0.321 3.639 3.960 0.000 0.000 0.219 345 G C 1.584 176.402 174.900 -0.137 0.000 1.141 345 G CA 0.891 45.882 45.100 -0.181 0.000 0.763 345 G HN 0.209 nan 8.290 nan 0.000 0.554 346 R N 0.704 121.120 120.500 -0.141 0.000 2.645 346 R HA -0.187 4.153 4.340 0.000 0.000 0.171 346 R C 1.535 177.727 176.300 -0.181 0.000 0.733 346 R CA 1.194 57.161 56.100 -0.222 0.000 0.915 346 R CB -1.550 28.538 30.300 -0.353 0.000 0.583 346 R HN 0.388 nan 8.270 nan 0.000 0.506 347 Y N -1.492 118.822 120.300 0.023 0.000 2.942 347 Y HA 0.192 4.742 4.550 0.000 0.000 0.522 347 Y C 1.579 177.508 175.900 0.049 0.000 1.333 347 Y CA 1.142 59.270 58.100 0.048 0.000 2.218 347 Y CB -0.925 37.564 38.460 0.048 0.000 1.770 347 Y HN 0.653 nan 8.280 nan 0.000 0.698 348 G N -1.842 107.119 108.800 0.267 0.000 2.352 348 G HA2 0.352 4.312 3.960 0.000 0.000 0.283 348 G HA3 0.352 4.312 3.960 0.000 0.000 0.283 348 G C -2.151 172.820 174.900 0.117 0.000 1.308 348 G CA -0.242 44.946 45.100 0.146 0.000 0.892 348 G HN 0.780 nan 8.290 nan 0.000 0.504 349 V N -0.376 119.562 119.914 0.040 0.000 3.120 349 V HA 0.739 4.859 4.120 0.000 0.000 0.303 349 V C -0.426 175.545 176.094 -0.205 0.000 1.238 349 V CA -0.685 61.577 62.300 -0.063 0.000 1.008 349 V CB 1.977 33.827 31.823 0.044 0.000 1.064 349 V HN 1.104 nan 8.190 nan 0.000 0.434 350 K N 2.807 122.853 120.400 -0.590 0.000 2.416 350 K HA 0.591 4.911 4.320 0.000 0.000 0.283 350 K C 0.028 176.542 176.600 -0.143 0.000 1.037 350 K CA 0.807 56.848 56.287 -0.409 0.000 0.995 350 K CB 0.642 32.763 32.500 -0.631 0.000 0.938 350 K HN 0.994 nan 8.250 nan 0.000 0.475 351 G N 2.691 111.476 108.800 -0.024 0.000 3.022 351 G HA2 0.713 4.673 3.960 0.000 0.000 0.284 351 G HA3 0.713 4.673 3.960 0.000 0.000 0.284 351 G C -1.454 173.515 174.900 0.115 0.000 1.375 351 G CA -0.899 44.224 45.100 0.038 0.000 0.902 351 G HN 0.647 nan 8.290 nan 0.000 0.538 352 F N -2.461 117.441 119.950 -0.080 0.000 2.789 352 F HA 0.887 5.414 4.527 0.000 0.000 0.319 352 F C -0.606 175.108 175.800 -0.144 0.000 1.168 352 F CA -1.410 56.512 58.000 -0.129 0.000 0.934 352 F CB 1.572 40.429 39.000 -0.237 0.000 1.375 352 F HN 0.645 nan 8.300 nan 0.000 0.480 353 S N -0.157 115.440 115.700 -0.171 0.000 2.580 353 S HA 0.606 5.076 4.470 0.000 0.000 0.281 353 S C -2.028 172.480 174.600 -0.154 0.000 1.129 353 S CA -0.723 57.395 58.200 -0.137 0.000 0.862 353 S CB 1.127 64.359 63.200 0.053 0.000 1.090 353 S HN 0.598 nan 8.310 nan 0.000 0.451 354 F N 1.783 121.937 119.950 0.340 0.000 2.482 354 F HA 0.584 5.111 4.527 0.000 0.000 0.331 354 F C 0.520 176.518 175.800 0.329 0.000 1.115 354 F CA -0.698 57.404 58.000 0.171 0.000 0.955 354 F CB 1.413 40.580 39.000 0.278 0.000 1.136 354 F HN 0.326 nan 8.300 nan 0.000 0.452 355 R N 2.579 123.214 120.500 0.225 0.000 2.428 355 R HA 0.413 4.753 4.340 0.000 0.000 0.294 355 R C -1.925 174.388 176.300 0.021 0.000 1.000 355 R CA -0.475 55.625 56.100 -0.000 0.000 0.960 355 R CB 0.783 30.595 30.300 -0.814 0.000 1.076 355 R HN 0.714 nan 8.270 nan 0.000 0.475 356 Y N 3.532 123.917 120.300 0.141 0.000 2.628 356 Y HA 0.257 4.807 4.550 0.000 0.000 0.354 356 Y C 0.819 176.796 175.900 0.129 0.000 1.061 356 Y CA 0.510 58.715 58.100 0.175 0.000 1.251 356 Y CB 1.584 40.246 38.460 0.336 0.000 1.098 356 Y HN 1.104 nan 8.280 nan 0.000 0.626 357 G N 1.548 110.393 108.800 0.075 0.000 2.561 357 G HA2 -0.356 3.604 3.960 0.000 0.000 0.289 357 G HA3 -0.356 3.604 3.960 0.000 0.000 0.289 357 G C 0.784 175.726 174.900 0.069 0.000 1.169 357 G CA 0.649 45.785 45.100 0.060 0.000 0.980 357 G HN 0.443 nan 8.290 nan 0.000 0.550 358 D N 2.051 122.519 120.400 0.113 0.000 2.323 358 D HA 0.209 4.849 4.640 0.000 0.000 0.209 358 D C 1.562 177.931 176.300 0.114 0.000 0.973 358 D CA 1.169 55.247 54.000 0.130 0.000 0.874 358 D CB -0.340 40.501 40.800 0.069 0.000 0.930 358 D HN 0.676 nan 8.370 nan 0.000 0.521 359 G N 0.153 109.012 108.800 0.098 0.000 2.504 359 G HA2 0.472 4.433 3.960 0.000 0.000 0.288 359 G HA3 0.472 4.433 3.960 0.000 0.000 0.288 359 G C -0.528 174.483 174.900 0.185 0.000 1.182 359 G CA -0.229 44.819 45.100 -0.086 0.000 0.894 359 G HN -0.007 nan 8.290 nan 0.000 0.521 360 V N -0.264 119.676 119.914 0.043 0.000 2.891 360 V HA 0.321 4.441 4.120 0.000 0.000 0.304 360 V C -1.509 174.852 176.094 0.445 0.000 1.171 360 V CA -0.788 61.751 62.300 0.399 0.000 0.943 360 V CB 2.151 34.188 31.823 0.357 0.000 1.037 360 V HN 0.821 nan 8.190 nan 0.000 0.427 361 W N 4.795 126.481 121.300 0.643 0.000 2.308 361 W HA 0.690 5.350 4.660 0.000 0.000 0.311 361 W C -0.134 176.527 176.519 0.236 0.000 1.088 361 W CA -0.175 57.511 57.345 0.569 0.000 1.309 361 W CB 1.176 31.065 29.460 0.714 0.000 1.229 361 W HN 0.377 nan 8.180 nan 0.000 0.427 362 I N 4.137 124.879 120.570 0.286 0.000 2.336 362 I HA 0.447 4.617 4.170 0.000 0.000 0.292 362 I C 0.813 176.787 176.117 -0.239 0.000 0.991 362 I CA -0.681 60.598 61.300 -0.035 0.000 1.227 362 I CB 1.114 39.077 38.000 -0.061 0.000 1.366 362 I HN 0.468 nan 8.210 nan 0.000 0.466 363 G N 6.719 115.137 108.800 -0.636 0.000 2.437 363 G HA2 0.693 4.653 3.960 0.000 0.000 0.315 363 G HA3 0.693 4.653 3.960 0.000 0.000 0.315 363 G C -0.584 173.763 174.900 -0.921 0.000 1.210 363 G CA -0.552 44.038 45.100 -0.850 0.000 0.943 363 G HN 0.763 nan 8.290 nan 0.000 0.471 364 R N 0.260 120.141 120.500 -1.031 0.000 2.817 364 R HA 0.745 5.085 4.340 0.000 0.000 0.268 364 R C -0.125 175.727 176.300 -0.746 0.000 1.027 364 R CA -0.842 54.819 56.100 -0.731 0.000 0.928 364 R CB 0.623 30.715 30.300 -0.347 0.000 1.228 364 R HN 0.444 nan 8.270 nan 0.000 0.469 365 T N -1.107 113.267 114.554 -0.300 0.000 2.860 365 T HA 0.189 4.539 4.350 0.000 0.000 0.299 365 T C 0.681 175.333 174.700 -0.079 0.000 1.045 365 T CA -0.587 61.467 62.100 -0.077 0.000 1.071 365 T CB 1.140 70.056 68.868 0.081 0.000 0.985 365 T HN 0.685 nan 8.240 nan 0.000 0.537 366 K N 0.474 120.866 120.400 -0.014 0.000 2.243 366 K HA 0.085 4.405 4.320 0.000 0.000 0.201 366 K C 1.326 177.929 176.600 0.005 0.000 1.051 366 K CA 0.253 56.532 56.287 -0.014 0.000 0.970 366 K CB 0.104 32.607 32.500 0.006 0.000 0.755 366 K HN 0.604 nan 8.250 nan 0.000 0.465 367 S N 0.430 116.150 115.700 0.033 0.000 2.565 367 S HA 0.123 4.593 4.470 0.000 0.000 0.274 367 S C 0.894 175.524 174.600 0.049 0.000 1.309 367 S CA -0.593 57.634 58.200 0.045 0.000 1.043 367 S CB 0.701 63.946 63.200 0.074 0.000 0.939 367 S HN 0.031 nan 8.310 nan 0.000 0.504 368 L N 3.739 124.989 121.223 0.045 0.000 2.270 368 L HA 0.226 4.566 4.340 0.000 0.000 0.210 368 L C 2.203 179.108 176.870 0.059 0.000 1.104 368 L CA 1.463 56.332 54.840 0.049 0.000 0.804 368 L CB -0.499 41.586 42.059 0.043 0.000 0.937 368 L HN 0.684 nan 8.230 nan 0.000 0.450 369 E N -1.870 118.369 120.200 0.066 0.000 2.256 369 E HA 0.230 4.580 4.350 0.000 0.000 0.198 369 E C 0.515 177.169 176.600 0.091 0.000 0.908 369 E CA 0.222 56.664 56.400 0.069 0.000 0.915 369 E CB 0.393 30.128 29.700 0.060 0.000 0.890 369 E HN 0.222 nan 8.360 nan 0.000 0.484 370 S N 0.641 116.418 115.700 0.128 0.000 2.664 370 S HA 0.432 4.902 4.470 0.000 0.000 0.304 370 S C 0.125 174.865 174.600 0.234 0.000 1.099 370 S CA -0.708 57.604 58.200 0.186 0.000 1.003 370 S CB 1.675 65.046 63.200 0.284 0.000 1.092 370 S HN 0.015 nan 8.310 nan 0.000 0.525 371 R N 2.149 122.810 120.500 0.267 0.000 3.688 371 R HA 0.198 4.538 4.340 0.000 0.000 0.194 371 R C -0.200 176.383 176.300 0.471 0.000 1.677 371 R CA -0.128 56.158 56.100 0.310 0.000 1.351 371 R CB -0.555 29.901 30.300 0.260 0.000 1.338 371 R HN 0.604 nan 8.270 nan 0.000 0.731 372 S N -0.417 115.501 115.700 0.364 0.000 2.541 372 S HA 0.774 5.244 4.470 0.000 0.000 0.280 372 S C 0.063 174.768 174.600 0.176 0.000 1.112 372 S CA -0.339 58.026 58.200 0.275 0.000 0.925 372 S CB 2.314 65.547 63.200 0.055 0.000 1.067 372 S HN 0.654 nan 8.310 nan 0.000 0.479 373 G N 0.716 109.615 108.800 0.164 0.000 2.819 373 G HA2 0.165 4.125 3.960 0.000 0.000 0.682 373 G HA3 0.165 4.125 3.960 0.000 0.000 0.682 373 G C -1.036 174.039 174.900 0.292 0.000 1.481 373 G CA -0.271 44.931 45.100 0.169 0.000 0.904 373 G HN 1.693 nan 8.290 nan 0.000 0.563 374 F N 0.892 120.904 119.950 0.104 0.000 2.654 374 F HA 0.582 5.109 4.527 0.000 0.000 0.314 374 F C -0.386 175.463 175.800 0.081 0.000 1.116 374 F CA -0.036 58.023 58.000 0.100 0.000 1.017 374 F CB 1.633 40.728 39.000 0.159 0.000 1.285 374 F HN 1.014 nan 8.300 nan 0.000 0.448 375 E N 5.228 125.262 120.200 -0.276 0.000 2.408 375 E HA 0.568 4.918 4.350 0.000 0.000 0.275 375 E C -1.815 174.679 176.600 -0.176 0.000 0.935 375 E CA -1.268 55.092 56.400 -0.066 0.000 0.775 375 E CB 2.471 32.152 29.700 -0.032 0.000 1.277 375 E HN 0.350 nan 8.360 nan 0.000 0.455 376 M N 1.971 121.596 119.600 0.042 0.000 2.205 376 M HA 0.405 4.885 4.480 0.000 0.000 0.344 376 M C -0.975 175.524 176.300 0.331 0.000 1.085 376 M CA -1.050 54.326 55.300 0.126 0.000 1.001 376 M CB 1.346 34.030 32.600 0.140 0.000 1.626 376 M HN 0.487 nan 8.290 nan 0.000 0.442 377 V N 3.341 123.426 119.914 0.285 0.000 2.495 377 V HA 0.458 4.578 4.120 0.000 0.000 0.298 377 V C -0.948 175.212 176.094 0.110 0.000 1.031 377 V CA -0.916 61.487 62.300 0.172 0.000 0.871 377 V CB 2.454 34.280 31.823 0.006 0.000 0.988 377 V HN 0.902 nan 8.190 nan 0.000 0.432 378 W N 4.824 125.870 121.300 -0.424 0.000 2.429 378 W HA 0.546 5.206 4.660 0.000 0.000 0.314 378 W C -1.238 175.032 176.519 -0.415 0.000 1.062 378 W CA -0.417 56.430 57.345 -0.830 0.000 1.211 378 W CB 1.660 30.402 29.460 -1.198 0.000 1.305 378 W HN 0.582 nan 8.180 nan 0.000 0.476 379 D N 4.454 124.235 120.400 -1.032 0.000 2.358 379 D HA 0.285 4.925 4.640 0.000 0.000 0.253 379 D C 0.925 176.544 176.300 -1.136 0.000 1.288 379 D CA -0.126 53.380 54.000 -0.823 0.000 0.950 379 D CB 1.487 42.032 40.800 -0.426 0.000 1.197 379 D HN 0.474 nan 8.370 nan 0.000 0.550 380 A N 3.598 125.694 122.820 -1.205 0.000 2.204 380 A HA -0.224 4.096 4.320 0.000 0.000 0.220 380 A C 1.482 178.812 177.584 -0.423 0.000 1.165 380 A CA 1.372 52.896 52.037 -0.855 0.000 0.671 380 A CB -0.071 18.667 19.000 -0.436 0.000 0.792 380 A HN 0.510 nan 8.150 nan 0.000 0.473 381 N N -1.372 117.120 118.700 -0.347 0.000 2.397 381 N HA 0.060 4.800 4.740 0.000 0.000 0.190 381 N C 1.810 177.255 175.510 -0.107 0.000 1.099 381 N CA 0.901 53.851 53.050 -0.168 0.000 0.876 381 N CB -0.832 37.571 38.487 -0.141 0.000 1.143 381 N HN 0.344 nan 8.380 nan 0.000 0.468 382 G N 1.122 109.820 108.800 -0.170 0.000 3.224 382 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 382 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 382 G C 1.045 175.961 174.900 0.027 0.000 1.059 382 G CA 1.191 46.246 45.100 -0.075 0.000 0.715 382 G HN 0.450 nan 8.290 nan 0.000 0.689 383 W N 0.679 121.924 121.300 -0.092 0.000 2.737 383 W HA 0.171 4.831 4.660 0.000 0.000 0.262 383 W C 2.131 178.623 176.519 -0.046 0.000 1.282 383 W CA 1.586 58.883 57.345 -0.080 0.000 1.386 383 W CB 0.351 29.754 29.460 -0.096 0.000 1.099 383 W HN 0.262 nan 8.180 nan 0.000 0.621 384 V N -2.975 116.977 119.914 0.063 0.000 3.572 384 V HA 0.232 4.352 4.120 0.000 0.000 0.260 384 V C 0.653 176.737 176.094 -0.016 0.000 1.324 384 V CA 0.151 62.469 62.300 0.029 0.000 1.068 384 V CB 0.165 32.032 31.823 0.072 0.000 0.837 384 V HN -0.037 nan 8.190 nan 0.000 0.450 385 S N 1.024 116.699 115.700 -0.041 0.000 2.739 385 S HA 0.579 5.049 4.470 0.000 0.000 0.306 385 S C 0.849 175.409 174.600 -0.067 0.000 1.115 385 S CA 0.400 58.568 58.200 -0.053 0.000 0.985 385 S CB 1.895 65.055 63.200 -0.066 0.000 1.133 385 S HN 0.725 nan 8.310 nan 0.000 0.541 386 T N -0.557 113.958 114.554 -0.065 0.000 3.129 386 T HA 0.227 4.577 4.350 0.000 0.000 0.267 386 T C 0.088 174.730 174.700 -0.097 0.000 1.018 386 T CA -0.528 61.531 62.100 -0.068 0.000 0.903 386 T CB -0.719 68.123 68.868 -0.045 0.000 1.067 386 T HN 0.705 nan 8.240 nan 0.000 0.549 387 D N 2.150 122.484 120.400 -0.109 0.000 2.419 387 D HA -0.027 4.613 4.640 0.000 0.000 0.236 387 D C 0.631 176.829 176.300 -0.171 0.000 1.165 387 D CA -0.325 53.599 54.000 -0.127 0.000 0.882 387 D CB 1.231 41.956 40.800 -0.125 0.000 1.201 387 D HN 0.565 nan 8.370 nan 0.000 0.443 388 K N -0.168 120.125 120.400 -0.178 0.000 2.446 388 K HA 0.099 4.419 4.320 0.000 0.000 0.203 388 K C -0.759 175.732 176.600 -0.181 0.000 1.027 388 K CA -0.458 55.694 56.287 -0.225 0.000 1.166 388 K CB 0.237 32.602 32.500 -0.225 0.000 0.869 388 K HN 0.144 nan 8.250 nan 0.000 0.504 389 D N 2.351 122.654 120.400 -0.162 0.000 2.317 389 D HA 0.082 4.722 4.640 0.000 0.000 0.234 389 D C -0.151 176.041 176.300 -0.180 0.000 1.112 389 D CA -0.124 53.788 54.000 -0.148 0.000 0.840 389 D CB 1.716 42.441 40.800 -0.126 0.000 1.078 389 D HN 0.357 nan 8.370 nan 0.000 0.486 390 S N 1.937 117.533 115.700 -0.172 0.000 2.786 390 S HA 0.540 5.010 4.470 0.000 0.000 0.307 390 S C 0.001 174.492 174.600 -0.183 0.000 1.121 390 S CA -0.925 57.150 58.200 -0.209 0.000 0.975 390 S CB 1.593 64.694 63.200 -0.165 0.000 1.220 390 S HN 0.323 nan 8.310 nan 0.000 0.550 391 N N 0.568 119.151 118.700 -0.195 0.000 2.703 391 N HA 0.452 5.192 4.740 0.000 0.000 0.283 391 N C 0.041 175.578 175.510 0.044 0.000 1.851 391 N CA -0.023 52.974 53.050 -0.089 0.000 0.826 391 N CB 0.910 39.314 38.487 -0.138 0.000 1.239 391 N HN 1.154 nan 8.380 nan 0.000 0.495 395 Q N 3.414 123.399 119.800 0.309 0.000 2.296 395 Q HA 0.356 4.696 4.340 0.000 0.000 0.257 395 Q C -0.728 175.427 176.000 0.258 0.000 0.942 395 Q CA -0.586 55.402 55.803 0.308 0.000 0.939 395 Q CB 1.182 30.165 28.738 0.408 0.000 1.198 395 Q HN 0.728 nan 8.270 nan 0.000 0.429 396 D N 4.590 125.136 120.400 0.243 0.000 2.345 396 D HA 0.086 4.726 4.640 0.000 0.000 0.247 396 D C 0.619 177.118 176.300 0.331 0.000 1.108 396 D CA 0.005 54.144 54.000 0.231 0.000 0.894 396 D CB 1.287 42.199 40.800 0.187 0.000 1.203 396 D HN 0.536 nan 8.370 nan 0.000 0.430 397 I N 0.978 121.753 120.570 0.342 0.000 3.570 397 I HA 0.195 4.365 4.170 0.000 0.000 0.270 397 I C 0.787 177.198 176.117 0.489 0.000 1.162 397 I CA 0.436 62.014 61.300 0.463 0.000 1.413 397 I CB 0.160 38.392 38.000 0.386 0.000 1.437 397 I HN 0.239 nan 8.210 nan 0.000 0.457 398 I N 1.864 122.649 120.570 0.359 0.000 2.499 398 I HA 0.141 4.312 4.170 0.000 0.000 0.288 398 I C -0.943 175.262 176.117 0.147 0.000 1.048 398 I CA -0.893 60.558 61.300 0.252 0.000 1.062 398 I CB 2.213 40.393 38.000 0.299 0.000 1.238 398 I HN 0.103 nan 8.210 nan 0.000 0.426 399 D N 3.763 124.190 120.400 0.045 0.000 2.357 399 D HA 0.003 4.643 4.640 0.000 0.000 0.242 399 D C 0.636 176.928 176.300 -0.013 0.000 1.153 399 D CA -0.315 53.690 54.000 0.008 0.000 0.918 399 D CB 0.687 41.461 40.800 -0.042 0.000 1.181 399 D HN 0.566 nan 8.370 nan 0.000 0.435 400 N N -0.150 118.535 118.700 -0.025 0.000 2.443 400 N HA -0.163 4.577 4.740 0.000 0.000 0.184 400 N C 0.104 175.527 175.510 -0.145 0.000 1.037 400 N CA 0.422 53.439 53.050 -0.056 0.000 0.896 400 N CB 0.045 38.509 38.487 -0.039 0.000 0.959 400 N HN 0.398 nan 8.380 nan 0.000 0.442 401 D N 0.116 120.424 120.400 -0.153 0.000 2.319 401 D HA 0.072 4.712 4.640 0.000 0.000 0.230 401 D C -0.427 175.674 176.300 -0.332 0.000 1.094 401 D CA 0.480 54.344 54.000 -0.226 0.000 0.856 401 D CB 0.075 40.784 40.800 -0.152 0.000 0.915 401 D HN 0.256 nan 8.370 nan 0.000 0.517 402 N N -0.116 118.397 118.700 -0.312 0.000 2.225 402 N HA 0.145 4.885 4.740 0.000 0.000 0.298 402 N C -0.626 174.734 175.510 -0.251 0.000 1.076 402 N CA -0.549 52.313 53.050 -0.314 0.000 0.792 402 N CB 1.451 39.878 38.487 -0.100 0.000 1.498 402 N HN -0.056 nan 8.380 nan 0.000 0.474 403 W N 1.140 122.491 121.300 0.085 0.000 2.158 403 W HA 0.163 4.823 4.660 0.000 0.000 0.339 403 W C 1.424 178.033 176.519 0.150 0.000 1.294 403 W CA -0.235 57.173 57.345 0.104 0.000 1.231 403 W CB 0.532 30.040 29.460 0.079 0.000 1.143 403 W HN 0.519 nan 8.180 nan 0.000 0.571 404 S N 1.213 117.203 115.700 0.483 0.000 4.341 404 S HA 0.969 5.439 4.470 0.000 0.000 0.223 404 S C 0.288 175.115 174.600 0.378 0.000 1.085 404 S CA -0.156 58.282 58.200 0.397 0.000 1.732 404 S CB 1.161 64.623 63.200 0.436 0.000 0.999 404 S HN 1.108 nan 8.310 nan 0.000 0.742 405 G N -0.415 108.619 108.800 0.390 0.000 2.288 405 G HA2 0.231 4.191 3.960 0.000 0.000 0.227 405 G HA3 0.231 4.191 3.960 0.000 0.000 0.227 405 G C -1.571 173.616 174.900 0.480 0.000 1.339 405 G CA -0.729 44.619 45.100 0.412 0.000 1.057 405 G HN 0.609 nan 8.290 nan 0.000 0.470 406 Y N 1.572 122.054 120.300 0.304 0.000 2.757 406 Y HA 0.411 4.961 4.550 0.000 0.000 0.344 406 Y C 1.341 177.330 175.900 0.148 0.000 1.263 406 Y CA 0.588 58.878 58.100 0.317 0.000 1.493 406 Y CB 0.811 39.576 38.460 0.509 0.000 1.342 406 Y HN 1.111 nan 8.280 nan 0.000 0.627 407 S N 0.036 115.674 115.700 -0.103 0.000 2.543 407 S HA 0.869 5.339 4.470 0.000 0.000 0.274 407 S C -0.665 173.468 174.600 -0.778 0.000 1.149 407 S CA -0.370 57.456 58.200 -0.624 0.000 0.866 407 S CB 1.728 64.930 63.200 0.003 0.000 1.111 407 S HN 1.100 nan 8.310 nan 0.000 0.457 408 G N 0.671 108.574 108.800 -1.495 0.000 2.682 408 G HA2 0.721 4.681 3.960 0.000 0.000 0.290 408 G HA3 0.721 4.681 3.960 0.000 0.000 0.290 408 G C -0.888 173.617 174.900 -0.658 0.000 1.425 408 G CA -0.313 44.363 45.100 -0.707 0.000 0.807 408 G HN 1.526 nan 8.290 nan 0.000 0.482 409 S N -1.039 114.582 115.700 -0.130 0.000 2.608 409 S HA 0.899 5.369 4.470 0.000 0.000 0.291 409 S C -0.660 174.240 174.600 0.501 0.000 1.146 409 S CA -0.625 57.609 58.200 0.056 0.000 1.043 409 S CB 1.356 64.552 63.200 -0.008 0.000 1.037 409 S HN 1.689 nan 8.310 nan 0.000 0.520 410 F N -1.383 118.795 119.950 0.380 0.000 2.713 410 F HA 0.852 5.379 4.527 0.000 0.000 0.311 410 F C -0.591 175.399 175.800 0.317 0.000 1.141 410 F CA -0.695 57.532 58.000 0.378 0.000 0.939 410 F CB 0.854 40.111 39.000 0.429 0.000 1.325 410 F HN 0.858 nan 8.300 nan 0.000 0.453 411 S N -0.819 115.066 115.700 0.308 0.000 2.973 411 S HA 0.840 5.310 4.470 0.000 0.000 0.317 411 S C -0.354 174.308 174.600 0.104 0.000 1.196 411 S CA -0.192 58.050 58.200 0.069 0.000 0.894 411 S CB 1.428 64.670 63.200 0.071 0.000 1.292 411 S HN 1.471 nan 8.310 nan 0.000 0.614 412 T N -0.232 114.373 114.554 0.086 0.000 9.519 412 T HA -0.137 4.213 4.350 0.000 0.000 0.331 412 T C 0.635 175.358 174.700 0.038 0.000 1.968 412 T CA 1.342 63.486 62.100 0.074 0.000 3.281 412 T CB -1.985 66.940 68.868 0.094 0.000 1.818 412 T HN 0.875 nan 8.240 nan 0.000 0.597 413 T N 0.071 114.636 114.554 0.019 0.000 2.914 413 T HA 0.556 4.906 4.350 0.000 0.000 0.313 413 T C 1.442 176.142 174.700 0.000 0.000 1.137 413 T CA 0.175 62.277 62.100 0.002 0.000 0.946 413 T CB 0.841 69.700 68.868 -0.016 0.000 1.558 413 T HN 0.514 nan 8.240 nan 0.000 0.565 414 G N -0.647 108.148 108.800 -0.009 0.000 3.274 414 G HA2 0.190 4.150 3.960 0.000 0.000 0.250 414 G HA3 0.190 4.150 3.960 0.000 0.000 0.250 414 G C 0.431 175.322 174.900 -0.014 0.000 1.024 414 G CA -0.306 44.789 45.100 -0.008 0.000 0.840 414 G HN 0.314 nan 8.290 nan 0.000 0.522 415 R N 0.891 121.378 120.500 -0.021 0.000 2.726 415 R HA 0.178 4.518 4.340 0.000 0.000 0.272 415 R C 0.184 176.468 176.300 -0.026 0.000 1.097 415 R CA -0.087 55.997 56.100 -0.028 0.000 1.198 415 R CB 0.308 30.585 30.300 -0.039 0.000 1.114 415 R HN 0.214 nan 8.270 nan 0.000 0.550 416 N N 0.036 118.720 118.700 -0.028 0.000 2.389 416 N HA 0.081 4.821 4.740 0.000 0.000 0.260 416 N C -0.465 175.026 175.510 -0.032 0.000 1.191 416 N CA -0.397 52.638 53.050 -0.025 0.000 0.885 416 N CB -0.061 38.415 38.487 -0.019 0.000 1.162 416 N HN 0.529 nan 8.380 nan 0.000 0.512 417 c N -2.343 116.231 118.600 -0.042 0.000 3.239 417 c HA 0.687 5.257 4.570 0.000 0.000 0.317 417 c C -0.120 173.929 174.090 -0.068 0.000 1.310 417 c CA -0.749 55.549 56.329 -0.053 0.000 1.371 417 c CB 1.151 43.630 42.510 -0.052 0.000 1.714 417 c HN 0.162 nan 8.230 nan 0.000 0.473 418 T N 1.606 116.113 114.554 -0.078 0.000 2.845 418 T HA 0.499 4.849 4.350 0.000 0.000 0.288 418 T C -0.023 174.606 174.700 -0.118 0.000 0.980 418 T CA -0.223 61.822 62.100 -0.091 0.000 1.071 418 T CB 1.226 70.052 68.868 -0.070 0.000 0.941 418 T HN 0.699 nan 8.240 nan 0.000 0.487 419 V N 7.272 127.111 119.914 -0.125 0.000 2.368 419 V HA 0.259 4.379 4.120 0.000 0.000 0.266 419 V C -1.767 174.189 176.094 -0.231 0.000 1.045 419 V CA -1.826 60.373 62.300 -0.168 0.000 0.899 419 V CB 0.667 32.411 31.823 -0.132 0.000 1.006 419 V HN 0.731 nan 8.190 nan 0.000 0.470 420 P HA 0.306 nan 4.420 nan 0.000 0.276 420 P C -0.734 176.345 177.300 -0.370 0.000 1.230 420 P CA -0.086 62.658 63.100 -0.592 0.000 0.776 420 P CB 1.167 32.164 31.700 -1.171 0.000 0.888 421 c N 3.359 121.707 118.600 -0.419 0.000 3.285 421 c HA 0.850 5.420 4.570 0.000 0.000 0.320 421 c C -0.403 173.429 174.090 -0.430 0.000 1.411 421 c CA -0.339 55.677 56.329 -0.522 0.000 1.429 421 c CB 1.387 43.127 42.510 -1.282 0.000 1.812 421 c HN 0.739 nan 8.230 nan 0.000 0.454 422 F N -0.588 119.142 119.950 -0.368 0.000 2.713 422 F HA 0.850 5.377 4.527 0.000 0.000 0.311 422 F C -1.719 174.244 175.800 0.272 0.000 1.141 422 F CA -1.189 56.663 58.000 -0.245 0.000 0.939 422 F CB 0.907 39.326 39.000 -0.968 0.000 1.325 422 F HN 0.840 nan 8.300 nan 0.000 0.453 423 W N 1.442 122.969 121.300 0.379 0.000 2.936 423 W HA 0.825 5.485 4.660 0.000 0.000 0.338 423 W C -2.422 174.247 176.519 0.250 0.000 1.121 423 W CA -1.590 55.913 57.345 0.264 0.000 1.209 423 W CB 1.041 30.640 29.460 0.231 0.000 1.420 423 W HN 0.535 nan 8.180 nan 0.000 0.516 424 V N 2.172 122.344 119.914 0.430 0.000 2.487 424 V HA 0.195 4.315 4.120 0.000 0.000 0.298 424 V C -0.049 176.317 176.094 0.452 0.000 1.028 424 V CA -0.716 61.708 62.300 0.207 0.000 0.860 424 V CB 1.522 33.259 31.823 -0.143 0.000 0.991 424 V HN 0.637 nan 8.190 nan 0.000 0.427 425 E N 4.935 125.475 120.200 0.566 0.000 2.259 425 E HA 0.453 4.803 4.350 0.000 0.000 0.281 425 E C -0.883 175.924 176.600 0.345 0.000 1.027 425 E CA -0.542 56.153 56.400 0.492 0.000 0.838 425 E CB 0.958 31.019 29.700 0.601 0.000 1.066 425 E HN 0.658 nan 8.360 nan 0.000 0.401 426 M N 6.013 125.778 119.600 0.276 0.000 2.131 426 M HA 0.338 4.818 4.480 0.000 0.000 0.345 426 M C -0.568 175.869 176.300 0.228 0.000 1.060 426 M CA -0.447 55.014 55.300 0.270 0.000 1.011 426 M CB 0.786 33.538 32.600 0.254 0.000 1.328 426 M HN 0.387 nan 8.290 nan 0.000 0.396 427 I N 3.982 124.675 120.570 0.205 0.000 2.598 427 I HA 0.136 4.306 4.170 0.000 0.000 0.284 427 I C 0.382 176.501 176.117 0.004 0.000 1.140 427 I CA 0.069 61.424 61.300 0.092 0.000 1.420 427 I CB 0.044 38.066 38.000 0.037 0.000 1.387 427 I HN 0.518 nan 8.210 nan 0.000 0.553 428 R N 4.439 124.929 120.500 -0.017 0.000 2.803 428 R HA 0.776 5.116 4.340 0.000 0.000 0.276 428 R C 0.300 176.349 176.300 -0.418 0.000 0.978 428 R CA -0.314 55.709 56.100 -0.128 0.000 0.939 428 R CB 1.581 31.919 30.300 0.063 0.000 1.179 428 R HN 0.900 nan 8.270 nan 0.000 0.472 429 G N 1.322 109.752 108.800 -0.618 0.000 2.475 429 G HA2 -0.220 3.740 3.960 0.000 0.000 0.223 429 G HA3 -0.220 3.740 3.960 0.000 0.000 0.223 429 G C -0.927 173.628 174.900 -0.575 0.000 1.201 429 G CA -0.660 43.913 45.100 -0.877 0.000 0.962 429 G HN 0.480 nan 8.290 nan 0.000 0.586 430 Q N 1.672 121.177 119.800 -0.493 0.000 2.394 430 Q HA 0.353 4.693 4.340 0.000 0.000 0.248 430 Q C -1.224 174.606 176.000 -0.283 0.000 0.992 430 Q CA -0.839 54.767 55.803 -0.327 0.000 0.888 430 Q CB 1.553 30.149 28.738 -0.237 0.000 1.257 430 Q HN 0.458 nan 8.270 nan 0.000 0.462 431 P HA -0.032 nan 4.420 nan 0.000 0.239 431 P C 0.330 177.482 177.300 -0.246 0.000 1.188 431 P CA 0.571 63.543 63.100 -0.213 0.000 0.794 431 P CB 0.531 32.135 31.700 -0.160 0.000 0.937 432 K N 1.227 121.407 120.400 -0.368 0.000 1.969 432 K HA -0.056 4.264 4.320 0.000 0.000 0.216 432 K C 1.219 177.669 176.600 -0.250 0.000 1.048 432 K CA 1.222 57.271 56.287 -0.398 0.000 0.948 432 K CB -0.802 31.132 32.500 -0.944 0.000 0.726 432 K HN 0.373 nan 8.250 nan 0.000 0.442 436 T N -2.384 112.004 114.554 -0.278 0.000 2.787 436 T HA 0.509 4.859 4.350 0.000 0.000 0.297 436 T C 0.809 175.359 174.700 -0.251 0.000 1.221 436 T CA -1.072 60.826 62.100 -0.337 0.000 1.006 436 T CB 1.037 69.355 68.868 -0.916 0.000 1.328 436 T HN 0.378 nan 8.240 nan 0.000 0.509 437 I N -2.191 118.324 120.570 -0.092 0.000 3.860 437 I HA 0.423 4.593 4.170 0.000 0.000 0.319 437 I C 0.362 176.518 176.117 0.065 0.000 1.279 437 I CA -0.734 60.576 61.300 0.016 0.000 1.220 437 I CB 0.018 38.083 38.000 0.109 0.000 1.027 437 I HN 0.624 nan 8.210 nan 0.000 0.428 438 W N 1.180 122.456 121.300 -0.041 0.000 2.869 438 W HA 0.743 5.403 4.660 0.000 0.000 0.345 438 W C -1.260 175.217 176.519 -0.069 0.000 1.191 438 W CA -1.154 56.166 57.345 -0.042 0.000 1.104 438 W CB 0.568 30.006 29.460 -0.037 0.000 1.471 438 W HN -0.293 nan 8.180 nan 0.000 0.612 439 T N 1.562 116.252 114.554 0.227 0.000 3.293 439 T HA 0.344 4.694 4.350 0.000 0.000 0.320 439 T C -1.082 173.782 174.700 0.274 0.000 0.995 439 T CA -0.229 61.904 62.100 0.056 0.000 1.041 439 T CB 1.610 70.451 68.868 -0.045 0.000 1.058 439 T HN 0.591 nan 8.240 nan 0.000 0.453 440 S N 1.825 117.738 115.700 0.354 0.000 2.806 440 S HA 0.970 5.440 4.470 0.000 0.000 0.306 440 S C -0.601 174.103 174.600 0.173 0.000 1.167 440 S CA -0.290 58.064 58.200 0.256 0.000 0.847 440 S CB 1.757 65.107 63.200 0.251 0.000 1.216 440 S HN 1.018 nan 8.310 nan 0.000 0.532 441 G N 0.205 109.072 108.800 0.111 0.000 2.642 441 G HA2 0.652 4.612 3.960 0.000 0.000 0.293 441 G HA3 0.652 4.612 3.960 0.000 0.000 0.293 441 G C -1.190 173.752 174.900 0.070 0.000 1.341 441 G CA -0.335 44.828 45.100 0.104 0.000 0.916 441 G HN 0.784 nan 8.290 nan 0.000 0.474 442 S N -1.272 114.488 115.700 0.100 0.000 2.709 442 S HA 0.877 5.347 4.470 0.000 0.000 0.302 442 S C -0.191 174.467 174.600 0.097 0.000 1.127 442 S CA 0.192 58.434 58.200 0.071 0.000 0.905 442 S CB 1.707 64.968 63.200 0.102 0.000 1.151 442 S HN 1.817 nan 8.310 nan 0.000 0.510 443 S N 0.890 116.632 115.700 0.069 0.000 2.579 443 S HA 0.785 5.255 4.470 0.000 0.000 0.272 443 S C -1.054 173.593 174.600 0.078 0.000 1.141 443 S CA -0.848 57.419 58.200 0.111 0.000 0.843 443 S CB 1.001 64.242 63.200 0.068 0.000 1.122 443 S HN 1.128 nan 8.310 nan 0.000 0.468 444 I N -1.195 119.444 120.570 0.116 0.000 2.802 444 I HA 0.971 5.141 4.170 0.000 0.000 0.298 444 I C -0.806 175.306 176.117 -0.008 0.000 1.176 444 I CA -1.413 59.878 61.300 -0.016 0.000 1.025 444 I CB 1.714 39.745 38.000 0.051 0.000 1.243 444 I HN 0.992 nan 8.210 nan 0.000 0.424 445 A N 3.865 126.517 122.820 -0.279 0.000 2.486 445 A HA 0.898 5.218 4.320 0.000 0.000 0.300 445 A C -1.684 175.546 177.584 -0.591 0.000 1.048 445 A CA -0.380 51.557 52.037 -0.166 0.000 0.696 445 A CB 1.382 20.449 19.000 0.112 0.000 1.278 445 A HN 0.614 nan 8.150 nan 0.000 0.405 446 F N -0.187 119.417 119.950 -0.578 0.000 2.611 446 F HA 0.751 5.278 4.527 0.000 0.000 0.324 446 F C 0.277 175.899 175.800 -0.297 0.000 1.061 446 F CA -0.795 56.913 58.000 -0.487 0.000 0.954 446 F CB 2.026 40.645 39.000 -0.635 0.000 1.301 446 F HN 0.642 nan 8.300 nan 0.000 0.482 447 c N 0.312 118.981 118.600 0.115 0.000 2.889 447 c HA 0.630 5.200 4.570 0.000 0.000 0.307 447 c C 1.547 175.653 174.090 0.027 0.000 1.251 447 c CA -0.289 56.081 56.329 0.070 0.000 1.593 447 c CB 1.290 43.774 42.510 -0.043 0.000 2.104 447 c HN 1.073 nan 8.230 nan 0.000 0.476 448 G N 0.564 109.227 108.800 -0.227 0.000 2.940 448 G HA2 -0.010 3.950 3.960 0.000 0.000 0.215 448 G HA3 -0.010 3.950 3.960 0.000 0.000 0.215 448 G C 0.578 175.103 174.900 -0.625 0.000 1.322 448 G CA 1.742 46.413 45.100 -0.714 0.000 0.781 448 G HN 1.656 nan 8.290 nan 0.000 0.728 449 V N -0.385 119.295 119.914 -0.391 0.000 3.493 449 V HA -0.167 3.953 4.120 0.000 0.000 0.498 449 V C -0.114 175.780 176.094 -0.334 0.000 0.682 449 V CA 0.908 63.034 62.300 -0.291 0.000 2.046 449 V CB -0.372 31.326 31.823 -0.208 0.000 2.479 449 V HN 1.084 nan 8.190 nan 0.000 0.507 450 N N 3.498 122.056 118.700 -0.236 0.000 2.908 450 N HA 0.601 5.341 4.740 0.000 0.000 0.316 450 N C -0.360 175.065 175.510 -0.142 0.000 1.619 450 N CA 0.367 53.291 53.050 -0.210 0.000 1.045 450 N CB 0.688 39.070 38.487 -0.175 0.000 1.357 450 N HN 1.048 nan 8.380 nan 0.000 0.501 451 S N -1.385 114.235 115.700 -0.133 0.000 2.790 451 S HA 0.441 4.911 4.470 0.000 0.000 0.292 451 S C -1.206 173.352 174.600 -0.069 0.000 1.197 451 S CA -1.096 57.053 58.200 -0.084 0.000 0.851 451 S CB 0.839 63.998 63.200 -0.068 0.000 1.217 451 S HN 0.063 nan 8.310 nan 0.000 0.526 452 D N 2.093 122.471 120.400 -0.037 0.000 2.414 452 D HA 0.467 5.107 4.640 0.000 0.000 0.242 452 D C 0.464 176.768 176.300 0.007 0.000 1.129 452 D CA 0.592 54.586 54.000 -0.012 0.000 0.885 452 D CB 1.114 41.914 40.800 -0.001 0.000 1.198 452 D HN 0.741 nan 8.370 nan 0.000 0.437 453 T N -1.476 113.101 114.554 0.038 0.000 2.626 453 T HA 0.747 5.097 4.350 0.000 0.000 0.279 453 T C -0.396 174.388 174.700 0.139 0.000 0.983 453 T CA -0.681 61.475 62.100 0.094 0.000 1.059 453 T CB 1.858 70.789 68.868 0.104 0.000 1.396 453 T HN 0.273 nan 8.240 nan 0.000 0.519 454 T N -0.304 114.389 114.554 0.232 0.000 3.012 454 T HA 0.674 5.024 4.350 0.000 0.000 0.330 454 T C 0.015 174.958 174.700 0.404 0.000 1.321 454 T CA -0.616 61.633 62.100 0.247 0.000 1.067 454 T CB 1.504 70.483 68.868 0.186 0.000 1.235 454 T HN 1.095 nan 8.240 nan 0.000 0.479 455 G N -0.128 108.868 108.800 0.326 0.000 2.522 455 G HA2 0.691 4.651 3.960 0.000 0.000 0.304 455 G HA3 0.691 4.651 3.960 0.000 0.000 0.304 455 G C -1.521 173.600 174.900 0.368 0.000 1.210 455 G CA -0.217 45.122 45.100 0.397 0.000 0.960 455 G HN 0.671 nan 8.290 nan 0.000 0.497 456 W N -1.436 119.855 121.300 -0.014 0.000 2.571 456 W HA 0.471 5.131 4.660 0.000 0.000 0.406 456 W C -1.227 175.110 176.519 -0.303 0.000 0.825 456 W CA -0.117 57.007 57.345 -0.370 0.000 1.562 456 W CB 0.218 29.105 29.460 -0.954 0.000 1.264 456 W HN 0.966 nan 8.180 nan 0.000 0.661 457 S N 1.435 116.650 115.700 -0.808 0.000 2.614 457 S HA 0.444 4.914 4.470 0.000 0.000 0.259 457 S C -1.680 172.538 174.600 -0.636 0.000 1.118 457 S CA -0.437 57.479 58.200 -0.473 0.000 1.065 457 S CB -0.095 62.859 63.200 -0.411 0.000 1.121 457 S HN 0.320 nan 8.310 nan 0.000 0.458 458 W N 6.682 127.968 121.300 -0.023 0.000 1.967 458 W HA 0.279 4.939 4.660 0.000 0.000 0.296 458 W C -2.447 174.098 176.519 0.045 0.000 0.817 458 W CA -1.694 55.652 57.345 0.002 0.000 1.981 458 W CB 0.579 30.148 29.460 0.182 0.000 2.207 458 W HN 0.504 nan 8.180 nan 0.000 0.374 459 P HA -0.045 nan 4.420 nan 0.000 0.282 459 P C 0.643 178.033 177.300 0.150 0.000 1.286 459 P CA 0.381 63.561 63.100 0.134 0.000 0.777 459 P CB 1.454 33.178 31.700 0.039 0.000 1.184 460 D N -1.120 119.375 120.400 0.157 0.000 2.117 460 D HA -0.055 4.585 4.640 0.000 0.000 0.198 460 D C 1.505 177.889 176.300 0.140 0.000 0.982 460 D CA 2.019 56.116 54.000 0.162 0.000 0.828 460 D CB -0.787 40.130 40.800 0.194 0.000 0.967 460 D HN 0.659 nan 8.370 nan 0.000 0.464 461 G N -0.379 108.494 108.800 0.121 0.000 2.189 461 G HA2 -0.265 3.695 3.960 0.000 0.000 0.267 461 G HA3 -0.265 3.695 3.960 0.000 0.000 0.267 461 G C 0.407 175.393 174.900 0.143 0.000 0.975 461 G CA 0.572 45.734 45.100 0.104 0.000 0.644 461 G HN 0.749 nan 8.290 nan 0.000 0.537 462 A N 0.048 122.987 122.820 0.197 0.000 2.371 462 A HA 0.707 5.027 4.320 0.000 0.000 0.257 462 A C 0.522 178.288 177.584 0.303 0.000 1.089 462 A CA -0.199 52.014 52.037 0.293 0.000 0.794 462 A CB 0.401 19.622 19.000 0.370 0.000 1.029 462 A HN 0.855 nan 8.150 nan 0.000 0.488 463 L N 3.419 124.867 121.223 0.375 0.000 2.264 463 L HA 0.363 4.703 4.340 0.000 0.000 0.287 463 L C -0.475 176.669 176.870 0.457 0.000 1.039 463 L CA -0.098 54.928 54.840 0.310 0.000 0.829 463 L CB 0.157 42.334 42.059 0.197 0.000 1.211 463 L HN 0.552 nan 8.230 nan 0.000 0.427 464 L N 4.210 125.620 121.223 0.312 0.000 2.352 464 L HA 0.627 4.967 4.340 0.000 0.000 0.269 464 L C -1.627 175.365 176.870 0.203 0.000 1.034 464 L CA -1.702 53.303 54.840 0.276 0.000 0.806 464 L CB 1.304 43.415 42.059 0.088 0.000 1.244 464 L HN 0.465 nan 8.230 nan 0.000 0.447 465 P HA 0.358 nan 4.420 nan 0.000 0.278 465 P C -0.816 176.779 177.300 0.492 0.000 1.266 465 P CA -0.427 62.824 63.100 0.252 0.000 0.807 465 P CB 0.969 32.760 31.700 0.151 0.000 1.094 466 F N -0.330 119.788 119.950 0.280 0.000 2.266 466 F HA 0.133 4.660 4.527 0.000 0.000 0.306 466 F C 1.378 177.259 175.800 0.135 0.000 1.016 466 F CA -0.828 57.287 58.000 0.191 0.000 1.127 466 F CB -0.589 38.512 39.000 0.169 0.000 1.735 466 F HN 0.221 nan 8.300 nan 0.000 0.540 467 D N 2.441 122.997 120.400 0.261 0.000 2.885 467 D HA 0.163 4.803 4.640 0.000 0.000 0.234 467 D C 0.529 176.938 176.300 0.182 0.000 1.129 467 D CA 0.096 54.183 54.000 0.145 0.000 0.991 467 D CB -1.013 39.821 40.800 0.057 0.000 1.137 467 D HN 0.179 nan 8.370 nan 0.000 0.459 468 I N 0.000 120.725 120.570 0.258 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.466 61.300 0.277 0.000 1.566 468 I CB 0.000 38.146 38.000 0.243 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494