REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2o26_1_Y DATA FIRST_RESID 36 DATA SEQUENCE PPSIHPAQSE LIVEAGDTLS LTcIDPDFVR WTFKTYFNEM VENKKNEWIQ DATA SEQUENCE EKAEATRTGT YTcSNSNGLT SSIYVFVRDP AKLFLVGLPL FGKEDSDALV DATA SEQUENCE RcPLTDPQVS QYSLIEcDGK SLPTDLTFVP NPKAGITIKN VKRAYHRLcV DATA SEQUENCE RcAAQRDGTW LHSDKFTLKV REAIKAIPVV SVPETSHLLK KGDTFTVVcT DATA SEQUENCE IKDVSTSVNS MWLKMNPQPQ HIAQVKHNSW HRGDFNYERQ ETLTISSARV DATA SEQUENCE DDSGVFMcYA NNTFGSANVT TTLKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 36 P HA 0.000 nan 4.420 nan 0.000 0.216 36 P C 0.000 177.296 177.300 -0.006 0.000 1.155 36 P CA 0.000 63.101 63.100 0.002 0.000 0.800 36 P CB 0.000 31.706 31.700 0.010 0.000 0.726 37 P HA 0.328 nan 4.420 nan 0.000 0.269 37 P C -0.365 176.910 177.300 -0.041 0.000 1.215 37 P CA -0.022 63.052 63.100 -0.043 0.000 0.780 37 P CB 0.422 32.080 31.700 -0.070 0.000 0.898 38 S N 1.791 117.454 115.700 -0.061 0.000 2.498 38 S HA 0.440 4.909 4.470 -0.002 0.000 0.324 38 S C -0.265 174.303 174.600 -0.054 0.000 1.071 38 S CA -0.715 57.465 58.200 -0.034 0.000 1.113 38 S CB -0.473 62.717 63.200 -0.018 0.000 0.976 38 S HN 0.223 nan 8.310 nan 0.000 0.462 39 I N 5.987 126.572 120.570 0.025 0.000 2.396 39 I HA 0.191 4.360 4.170 -0.002 0.000 0.289 39 I C 1.511 177.715 176.117 0.146 0.000 1.056 39 I CA -0.596 60.765 61.300 0.101 0.000 1.365 39 I CB 0.676 38.800 38.000 0.206 0.000 1.407 39 I HN 0.760 nan 8.210 nan 0.000 0.509 40 H N 6.562 125.683 119.070 0.085 0.000 2.265 40 H HA -0.082 4.473 4.556 -0.002 0.000 0.295 40 H C -1.191 174.162 175.328 0.041 0.000 1.084 40 H CA 1.102 57.180 56.048 0.049 0.000 1.261 40 H CB -1.353 28.432 29.762 0.038 0.000 1.360 40 H HN 0.393 nan 8.280 nan 0.000 0.487 41 P HA 0.084 nan 4.420 nan 0.000 0.259 41 P C -0.776 176.579 177.300 0.092 0.000 1.635 41 P CA 0.162 63.314 63.100 0.087 0.000 1.199 41 P CB -0.125 31.599 31.700 0.040 0.000 1.850 42 A N 4.479 127.352 122.820 0.090 0.000 3.125 42 A HA 0.067 4.386 4.320 -0.002 0.000 0.272 42 A C 0.493 178.116 177.584 0.065 0.000 1.976 42 A CA 0.351 52.436 52.037 0.081 0.000 1.502 42 A CB -1.007 18.036 19.000 0.072 0.000 0.959 42 A HN 0.545 nan 8.150 nan 0.000 0.608 43 Q N -0.917 118.928 119.800 0.074 0.000 2.426 43 Q HA 0.433 4.772 4.340 -0.002 0.000 0.278 43 Q C 0.267 176.323 176.000 0.094 0.000 1.007 43 Q CA -0.249 55.597 55.803 0.072 0.000 0.850 43 Q CB 0.798 29.572 28.738 0.060 0.000 1.427 43 Q HN 0.362 nan 8.270 nan 0.000 0.391 44 S N 0.678 116.436 115.700 0.096 0.000 2.402 44 S HA -0.044 4.425 4.470 -0.002 0.000 0.229 44 S C 0.123 174.820 174.600 0.161 0.000 1.021 44 S CA 0.845 59.117 58.200 0.119 0.000 0.974 44 S CB -0.156 63.103 63.200 0.098 0.000 0.800 44 S HN 0.617 nan 8.310 nan 0.000 0.484 45 E N 0.172 120.468 120.200 0.161 0.000 2.266 45 E HA 0.672 5.021 4.350 -0.002 0.000 0.268 45 E C -1.576 175.140 176.600 0.193 0.000 0.879 45 E CA -0.574 55.968 56.400 0.237 0.000 0.762 45 E CB 2.439 32.307 29.700 0.281 0.000 1.199 45 E HN 0.238 nan 8.360 nan 0.000 0.422 46 L N 3.969 125.324 121.223 0.221 0.000 2.410 46 L HA 0.561 4.899 4.340 -0.002 0.000 0.270 46 L C -1.569 175.410 176.870 0.182 0.000 0.983 46 L CA -0.653 54.265 54.840 0.129 0.000 0.822 46 L CB 1.140 43.214 42.059 0.026 0.000 1.285 46 L HN 0.591 nan 8.230 nan 0.000 0.409 47 I N 6.110 126.746 120.570 0.112 0.000 2.337 47 I HA 0.316 4.484 4.170 -0.002 0.000 0.285 47 I C -0.377 175.754 176.117 0.023 0.000 1.041 47 I CA -0.520 60.837 61.300 0.096 0.000 1.199 47 I CB 1.693 39.698 38.000 0.007 0.000 1.370 47 I HN 0.314 nan 8.210 nan 0.000 0.470 48 V N 6.074 125.996 119.914 0.013 0.000 2.630 48 V HA 0.416 4.535 4.120 -0.002 0.000 0.305 48 V C -0.131 175.946 176.094 -0.028 0.000 1.046 48 V CA -0.333 61.945 62.300 -0.035 0.000 0.934 48 V CB 2.217 33.988 31.823 -0.087 0.000 1.003 48 V HN 0.625 nan 8.190 nan 0.000 0.451 49 E N 3.588 123.765 120.200 -0.039 0.000 2.301 49 E HA 0.602 4.951 4.350 -0.002 0.000 0.275 49 E C 0.049 176.626 176.600 -0.038 0.000 1.030 49 E CA 0.206 56.585 56.400 -0.035 0.000 0.852 49 E CB 1.458 31.136 29.700 -0.037 0.000 1.060 49 E HN 0.965 nan 8.360 nan 0.000 0.401 50 A N 2.438 125.240 122.820 -0.030 0.000 2.488 50 A HA 0.472 4.791 4.320 -0.002 0.000 0.249 50 A C 1.261 178.827 177.584 -0.029 0.000 1.083 50 A CA 0.740 52.760 52.037 -0.029 0.000 0.768 50 A CB -0.424 18.565 19.000 -0.019 0.000 1.017 50 A HN 0.855 nan 8.150 nan 0.000 0.496 51 G N 2.422 111.203 108.800 -0.031 0.000 2.308 51 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.221 51 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.221 51 G C 0.034 174.914 174.900 -0.033 0.000 1.032 51 G CA 0.353 45.437 45.100 -0.027 0.000 0.623 51 G HN 0.800 nan 8.290 nan 0.000 0.506 52 D N 0.765 121.141 120.400 -0.040 0.000 2.358 52 D HA 0.530 5.169 4.640 -0.002 0.000 0.244 52 D C 0.749 177.013 176.300 -0.059 0.000 1.163 52 D CA 0.745 54.718 54.000 -0.045 0.000 0.945 52 D CB 0.924 41.696 40.800 -0.047 0.000 1.152 52 D HN 0.176 nan 8.370 nan 0.000 0.451 53 T N 0.600 115.119 114.554 -0.059 0.000 2.913 53 T HA 0.328 4.677 4.350 -0.002 0.000 0.297 53 T C -0.667 173.970 174.700 -0.106 0.000 1.029 53 T CA -0.692 61.365 62.100 -0.072 0.000 1.104 53 T CB 0.228 69.064 68.868 -0.053 0.000 0.964 53 T HN 0.173 nan 8.240 nan 0.000 0.532 54 L N 5.323 126.456 121.223 -0.149 0.000 2.377 54 L HA 0.583 4.922 4.340 -0.002 0.000 0.270 54 L C -0.804 175.908 176.870 -0.263 0.000 0.991 54 L CA -0.414 54.289 54.840 -0.229 0.000 0.851 54 L CB 1.153 43.025 42.059 -0.312 0.000 1.218 54 L HN 0.874 nan 8.230 nan 0.000 0.420 55 S N 6.114 121.685 115.700 -0.215 0.000 2.519 55 S HA 0.798 5.266 4.470 -0.002 0.000 0.309 55 S C -0.833 173.649 174.600 -0.196 0.000 1.100 55 S CA -0.906 57.188 58.200 -0.177 0.000 1.059 55 S CB 2.187 65.343 63.200 -0.073 0.000 1.008 55 S HN 0.452 nan 8.310 nan 0.000 0.478 56 L N 2.477 123.552 121.223 -0.246 0.000 2.342 56 L HA 0.757 5.095 4.340 -0.002 0.000 0.271 56 L C -0.125 176.789 176.870 0.074 0.000 1.008 56 L CA -0.322 54.400 54.840 -0.196 0.000 0.818 56 L CB 1.636 43.317 42.059 -0.630 0.000 1.296 56 L HN 0.883 nan 8.230 nan 0.000 0.427 57 T N 0.837 115.549 114.554 0.263 0.000 3.032 57 T HA 0.458 4.806 4.350 -0.002 0.000 0.312 57 T C -0.682 174.121 174.700 0.172 0.000 1.078 57 T CA -0.533 61.719 62.100 0.254 0.000 1.028 57 T CB 1.830 70.779 68.868 0.136 0.000 1.091 57 T HN 0.798 nan 8.240 nan 0.000 0.457 58 c N 3.094 121.693 118.600 -0.001 0.000 2.396 58 c HA 0.844 5.412 4.570 -0.002 0.000 0.321 58 c C -0.759 173.093 174.090 -0.396 0.000 1.233 58 c CA -1.080 55.102 56.329 -0.245 0.000 1.440 58 c CB -0.605 41.666 42.510 -0.398 0.000 2.110 58 c HN 0.706 nan 8.230 nan 0.000 0.473 59 I N 4.235 124.600 120.570 -0.342 0.000 2.315 59 I HA 0.588 4.757 4.170 -0.002 0.000 0.291 59 I C 0.130 176.149 176.117 -0.163 0.000 1.006 59 I CA 0.185 61.321 61.300 -0.272 0.000 1.265 59 I CB 0.533 38.383 38.000 -0.249 0.000 1.387 59 I HN 0.827 nan 8.210 nan 0.000 0.475 60 D N 7.401 127.730 120.400 -0.118 0.000 2.836 60 D HA 0.258 4.897 4.640 -0.002 0.000 0.215 60 D C -2.291 174.020 176.300 0.017 0.000 1.255 60 D CA -0.913 53.069 54.000 -0.030 0.000 0.822 60 D CB 3.336 44.140 40.800 0.006 0.000 1.656 60 D HN 0.104 nan 8.370 nan 0.000 0.511 61 P HA 0.060 nan 4.420 nan 0.000 0.221 61 P C -0.139 177.188 177.300 0.046 0.000 1.150 61 P CA 0.767 63.883 63.100 0.027 0.000 0.800 61 P CB 0.356 32.064 31.700 0.013 0.000 0.787 62 D N -1.129 119.299 120.400 0.046 0.000 2.895 62 D HA 0.116 4.755 4.640 -0.002 0.000 0.258 62 D C -0.208 176.123 176.300 0.052 0.000 1.311 62 D CA -0.509 53.511 54.000 0.033 0.000 0.843 62 D CB -0.763 40.041 40.800 0.007 0.000 1.055 62 D HN 0.082 nan 8.370 nan 0.000 0.486 63 F N 0.893 120.800 119.950 -0.071 0.000 2.471 63 F HA 0.105 4.631 4.527 -0.002 0.000 0.353 63 F C 0.808 176.560 175.800 -0.080 0.000 1.113 63 F CA -0.034 57.906 58.000 -0.099 0.000 1.262 63 F CB 0.849 39.782 39.000 -0.111 0.000 1.146 63 F HN -0.159 nan 8.300 nan 0.000 0.578 64 V N 3.789 123.096 119.914 -1.011 0.000 3.240 64 V HA 0.355 4.474 4.120 -0.002 0.000 0.218 64 V C 0.146 175.522 176.094 -1.197 0.000 1.190 64 V CA 0.294 62.099 62.300 -0.825 0.000 1.280 64 V CB -0.121 31.460 31.823 -0.404 0.000 1.244 64 V HN 0.810 nan 8.190 nan 0.000 0.512 65 R N -1.046 118.890 120.500 -0.940 0.000 2.752 65 R HA 0.261 4.600 4.340 -0.002 0.000 0.271 65 R C -2.384 173.882 176.300 -0.057 0.000 1.026 65 R CA -0.746 55.066 56.100 -0.480 0.000 0.901 65 R CB 0.913 31.100 30.300 -0.188 0.000 1.243 65 R HN 0.281 nan 8.270 nan 0.000 0.463 66 W N 0.177 121.574 121.300 0.162 0.000 2.516 66 W HA 0.587 5.245 4.660 -0.002 0.000 0.343 66 W C -0.236 176.462 176.519 0.298 0.000 1.094 66 W CA -0.345 57.209 57.345 0.350 0.000 1.250 66 W CB 2.439 32.195 29.460 0.493 0.000 1.308 66 W HN 0.419 nan 8.180 nan 0.000 0.588 67 T N 3.296 118.298 114.554 0.746 0.000 2.886 67 T HA 0.482 4.830 4.350 -0.002 0.000 0.292 67 T C -1.993 173.021 174.700 0.523 0.000 1.012 67 T CA -0.456 61.940 62.100 0.494 0.000 0.982 67 T CB 1.106 70.138 68.868 0.274 0.000 1.018 67 T HN 0.149 nan 8.240 nan 0.000 0.451 68 F N 2.715 122.768 119.950 0.172 0.000 2.585 68 F HA 0.548 5.074 4.527 -0.002 0.000 0.319 68 F C -0.738 174.989 175.800 -0.121 0.000 1.165 68 F CA -1.024 56.875 58.000 -0.169 0.000 0.949 68 F CB 1.292 40.059 39.000 -0.389 0.000 1.218 68 F HN 0.304 nan 8.300 nan 0.000 0.453 69 K N 4.403 124.312 120.400 -0.817 0.000 2.276 69 K HA 0.395 4.714 4.320 -0.002 0.000 0.285 69 K C -0.140 175.770 176.600 -1.150 0.000 1.062 69 K CA -0.263 55.601 56.287 -0.705 0.000 0.918 69 K CB 1.088 33.362 32.500 -0.377 0.000 1.055 69 K HN 0.697 nan 8.250 nan 0.000 0.477 70 T N 2.142 116.287 114.554 -0.682 0.000 2.849 70 T HA -0.024 4.325 4.350 -0.002 0.000 0.284 70 T C 0.965 175.557 174.700 -0.180 0.000 1.004 70 T CA -0.408 61.455 62.100 -0.395 0.000 1.021 70 T CB 0.380 69.246 68.868 -0.004 0.000 1.013 70 T HN 0.541 nan 8.240 nan 0.000 0.527 71 Y N 1.159 121.357 120.300 -0.170 0.000 2.151 71 Y HA -0.073 4.475 4.550 -0.002 0.000 0.284 71 Y C 0.277 175.962 175.900 -0.358 0.000 1.166 71 Y CA 1.199 59.128 58.100 -0.285 0.000 1.163 71 Y CB -0.460 37.754 38.460 -0.410 0.000 0.974 71 Y HN 0.500 nan 8.280 nan 0.000 0.511 72 F N 1.462 121.385 119.950 -0.045 0.000 2.404 72 F HA 0.183 4.708 4.527 -0.002 0.000 0.358 72 F C 0.544 176.277 175.800 -0.113 0.000 1.120 72 F CA -0.971 56.965 58.000 -0.107 0.000 1.144 72 F CB 0.031 39.048 39.000 0.029 0.000 1.133 72 F HN -0.110 nan 8.300 nan 0.000 0.495 73 N N 4.041 122.729 118.700 -0.021 0.000 2.253 73 N HA -0.099 4.640 4.740 -0.002 0.000 0.291 73 N C -0.921 174.583 175.510 -0.010 0.000 1.309 73 N CA 0.601 53.622 53.050 -0.047 0.000 1.097 73 N CB -0.272 38.182 38.487 -0.055 0.000 1.499 73 N HN 0.621 nan 8.380 nan 0.000 0.484 74 E N 1.378 121.564 120.200 -0.022 0.000 2.343 74 E HA 0.360 4.709 4.350 -0.002 0.000 0.270 74 E C -0.574 176.002 176.600 -0.040 0.000 0.895 74 E CA -0.903 55.495 56.400 -0.003 0.000 0.767 74 E CB 1.323 31.052 29.700 0.047 0.000 1.248 74 E HN 0.218 nan 8.360 nan 0.000 0.440 75 M N 2.250 121.852 119.600 0.002 0.000 2.066 75 M HA 0.312 4.791 4.480 -0.002 0.000 0.340 75 M C -0.721 175.642 176.300 0.104 0.000 1.053 75 M CA -0.831 54.485 55.300 0.027 0.000 0.983 75 M CB 0.830 33.449 32.600 0.031 0.000 1.520 75 M HN 0.237 nan 8.290 nan 0.000 0.428 76 V N 2.872 122.906 119.914 0.201 0.000 2.498 76 V HA 0.308 4.427 4.120 -0.002 0.000 0.279 76 V C 0.358 176.640 176.094 0.314 0.000 1.048 76 V CA -0.499 61.987 62.300 0.310 0.000 0.967 76 V CB 1.364 33.511 31.823 0.542 0.000 0.988 76 V HN 0.777 nan 8.190 nan 0.000 0.473 77 E N 3.890 124.177 120.200 0.145 0.000 2.227 77 E HA 0.451 4.800 4.350 -0.002 0.000 0.268 77 E C -1.004 175.492 176.600 -0.175 0.000 0.907 77 E CA -0.729 55.697 56.400 0.044 0.000 0.786 77 E CB 1.512 31.229 29.700 0.028 0.000 1.191 77 E HN 0.683 nan 8.360 nan 0.000 0.411 78 N N 2.744 121.306 118.700 -0.229 0.000 2.478 78 N HA 0.150 4.889 4.740 -0.002 0.000 0.291 78 N C -1.080 174.415 175.510 -0.024 0.000 1.090 78 N CA -0.306 52.526 53.050 -0.363 0.000 0.911 78 N CB 1.407 39.245 38.487 -1.082 0.000 1.546 78 N HN 0.430 nan 8.380 nan 0.000 0.500 79 K N 1.659 122.049 120.400 -0.017 0.000 2.500 79 K HA 0.191 4.510 4.320 -0.002 0.000 0.206 79 K C -0.216 176.537 176.600 0.255 0.000 1.034 79 K CA -0.119 56.190 56.287 0.037 0.000 1.179 79 K CB 0.428 32.906 32.500 -0.038 0.000 0.884 79 K HN 0.218 nan 8.250 nan 0.000 0.493 80 K N 0.625 121.225 120.400 0.334 0.000 2.156 80 K HA 0.228 4.546 4.320 -0.002 0.000 0.250 80 K C 0.544 177.336 176.600 0.320 0.000 0.955 80 K CA -0.611 55.865 56.287 0.315 0.000 0.855 80 K CB 1.155 33.726 32.500 0.119 0.000 1.101 80 K HN -0.147 nan 8.250 nan 0.000 0.434 81 N N 1.618 120.309 118.700 -0.016 0.000 2.069 81 N HA -0.172 4.566 4.740 -0.002 0.000 0.191 81 N C 0.010 175.547 175.510 0.045 0.000 1.031 81 N CA 1.327 54.136 53.050 -0.402 0.000 0.852 81 N CB 0.284 38.590 38.487 -0.303 0.000 1.018 81 N HN 0.637 nan 8.380 nan 0.000 0.423 82 E N -0.522 119.748 120.200 0.117 0.000 2.151 82 E HA 0.108 4.456 4.350 -0.002 0.000 0.275 82 E C -0.980 175.725 176.600 0.174 0.000 0.936 82 E CA -0.757 55.744 56.400 0.170 0.000 0.777 82 E CB 1.062 30.818 29.700 0.092 0.000 1.108 82 E HN 0.059 nan 8.360 nan 0.000 0.401 83 W N 7.076 128.295 121.300 -0.134 0.000 2.288 83 W HA 0.326 4.985 4.660 -0.002 0.000 0.325 83 W C -0.803 175.575 176.519 -0.234 0.000 1.019 83 W CA -2.053 55.140 57.345 -0.254 0.000 1.403 83 W CB 0.155 29.245 29.460 -0.615 0.000 1.226 83 W HN 0.618 nan 8.180 nan 0.000 0.391 84 I N 2.681 123.400 120.570 0.248 0.000 2.365 84 I HA 0.411 4.580 4.170 -0.002 0.000 0.291 84 I C -0.357 175.830 176.117 0.117 0.000 1.004 84 I CA -0.634 60.725 61.300 0.100 0.000 1.311 84 I CB 1.470 39.506 38.000 0.060 0.000 1.401 84 I HN 0.227 nan 8.210 nan 0.000 0.491 85 Q N 4.466 124.245 119.800 -0.035 0.000 2.464 85 Q HA 0.333 4.672 4.340 -0.002 0.000 0.256 85 Q C -1.280 174.684 176.000 -0.060 0.000 1.020 85 Q CA -0.404 55.362 55.803 -0.063 0.000 0.716 85 Q CB 1.418 30.017 28.738 -0.232 0.000 1.230 85 Q HN 0.657 nan 8.270 nan 0.000 0.494 86 E N 1.743 121.932 120.200 -0.018 0.000 2.354 86 E HA 0.208 4.557 4.350 -0.002 0.000 0.269 86 E C -0.616 175.969 176.600 -0.025 0.000 1.036 86 E CA -0.479 55.908 56.400 -0.021 0.000 0.876 86 E CB 0.666 30.363 29.700 -0.004 0.000 1.009 86 E HN 0.275 nan 8.360 nan 0.000 0.416 87 K N 1.360 121.742 120.400 -0.030 0.000 3.419 87 K HA -0.232 4.087 4.320 -0.002 0.000 0.272 87 K C -0.971 175.608 176.600 -0.035 0.000 0.973 87 K CA 0.617 56.888 56.287 -0.027 0.000 0.749 87 K CB -1.562 30.930 32.500 -0.013 0.000 1.403 87 K HN 0.651 nan 8.250 nan 0.000 0.456 88 A N 2.126 124.911 122.820 -0.059 0.000 2.548 88 A HA 0.150 4.469 4.320 -0.002 0.000 0.247 88 A C 0.181 177.734 177.584 -0.052 0.000 1.067 88 A CA 0.378 52.367 52.037 -0.080 0.000 0.757 88 A CB 0.097 19.023 19.000 -0.123 0.000 0.996 88 A HN 0.525 nan 8.150 nan 0.000 0.504 89 E N 1.598 121.774 120.200 -0.040 0.000 2.283 89 E HA 0.436 4.785 4.350 -0.002 0.000 0.271 89 E C 1.258 177.854 176.600 -0.007 0.000 1.031 89 E CA 0.001 56.394 56.400 -0.012 0.000 0.868 89 E CB 1.279 30.986 29.700 0.012 0.000 1.094 89 E HN 0.729 nan 8.360 nan 0.000 0.401 90 A N 1.792 124.618 122.820 0.009 0.000 1.986 90 A HA -0.225 4.094 4.320 -0.002 0.000 0.220 90 A C 2.122 179.731 177.584 0.042 0.000 1.171 90 A CA 2.308 54.358 52.037 0.020 0.000 0.640 90 A CB -1.163 17.849 19.000 0.019 0.000 0.811 90 A HN 0.773 nan 8.150 nan 0.000 0.451 91 T N -3.025 111.564 114.554 0.060 0.000 2.977 91 T HA -0.079 4.269 4.350 -0.002 0.000 0.271 91 T C 1.591 176.400 174.700 0.182 0.000 1.105 91 T CA 0.971 63.140 62.100 0.115 0.000 1.116 91 T CB -0.283 68.671 68.868 0.142 0.000 0.878 91 T HN 0.340 nan 8.240 nan 0.000 0.509 92 R N 1.370 121.918 120.500 0.079 0.000 2.313 92 R HA 0.181 4.520 4.340 -0.002 0.000 0.199 92 R C 0.450 176.744 176.300 -0.010 0.000 0.958 92 R CA 0.117 56.187 56.100 -0.050 0.000 1.047 92 R CB -0.701 29.463 30.300 -0.227 0.000 0.955 92 R HN 0.399 nan 8.270 nan 0.000 0.481 93 T N 0.598 115.200 114.554 0.079 0.000 2.930 93 T HA 0.403 4.752 4.350 -0.002 0.000 0.306 93 T C 0.627 175.341 174.700 0.023 0.000 1.045 93 T CA 0.861 62.961 62.100 -0.000 0.000 1.134 93 T CB 1.262 70.146 68.868 0.028 0.000 0.961 93 T HN 0.529 nan 8.240 nan 0.000 0.545 94 G N 1.155 109.722 108.800 -0.389 0.000 2.357 94 G HA2 0.294 4.252 3.960 -0.002 0.000 0.289 94 G HA3 0.294 4.252 3.960 -0.002 0.000 0.289 94 G C -0.479 173.935 174.900 -0.810 0.000 1.302 94 G CA -0.345 44.410 45.100 -0.575 0.000 0.936 94 G HN 0.838 nan 8.290 nan 0.000 0.513 95 T N -0.701 113.582 114.554 -0.452 0.000 2.799 95 T HA 0.669 5.017 4.350 -0.002 0.000 0.286 95 T C -0.986 173.725 174.700 0.018 0.000 0.973 95 T CA -0.292 61.742 62.100 -0.111 0.000 1.035 95 T CB 0.446 69.392 68.868 0.129 0.000 0.932 95 T HN 0.545 nan 8.240 nan 0.000 0.469 96 Y N 2.678 123.054 120.300 0.127 0.000 2.341 96 Y HA 0.480 5.029 4.550 -0.002 0.000 0.337 96 Y C 0.857 177.020 175.900 0.438 0.000 1.014 96 Y CA -0.747 57.516 58.100 0.271 0.000 1.111 96 Y CB 2.050 40.514 38.460 0.007 0.000 1.194 96 Y HN 0.620 nan 8.280 nan 0.000 0.462 97 T N 2.629 117.557 114.554 0.622 0.000 2.812 97 T HA 0.255 4.604 4.350 -0.002 0.000 0.282 97 T C -0.920 173.985 174.700 0.342 0.000 0.990 97 T CA -0.598 61.758 62.100 0.425 0.000 0.960 97 T CB 0.726 69.738 68.868 0.240 0.000 0.948 97 T HN 0.793 nan 8.240 nan 0.000 0.438 98 c N 4.247 122.824 118.600 -0.038 0.000 2.347 98 c HA 0.677 5.245 4.570 -0.002 0.000 0.353 98 c C 0.463 174.473 174.090 -0.134 0.000 1.273 98 c CA -0.303 55.760 56.329 -0.443 0.000 1.861 98 c CB -1.177 40.868 42.510 -0.774 0.000 2.420 98 c HN 0.880 nan 8.230 nan 0.000 0.542 99 S N 5.143 120.784 115.700 -0.098 0.000 2.525 99 S HA 0.400 4.869 4.470 -0.002 0.000 0.290 99 S C -0.415 174.131 174.600 -0.090 0.000 1.152 99 S CA -0.425 57.729 58.200 -0.076 0.000 1.072 99 S CB 0.967 64.118 63.200 -0.082 0.000 1.027 99 S HN 0.927 nan 8.310 nan 0.000 0.500 100 N N 0.038 118.702 118.700 -0.059 0.000 2.430 100 N HA 0.249 4.988 4.740 -0.002 0.000 0.298 100 N C 0.851 176.325 175.510 -0.060 0.000 1.130 100 N CA -0.310 52.713 53.050 -0.045 0.000 0.894 100 N CB 1.320 39.794 38.487 -0.020 0.000 1.209 100 N HN 0.475 nan 8.380 nan 0.000 0.503 101 S N 1.142 116.808 115.700 -0.055 0.000 2.453 101 S HA -0.055 4.413 4.470 -0.002 0.000 0.231 101 S C 1.251 175.830 174.600 -0.034 0.000 1.005 101 S CA 1.015 59.183 58.200 -0.054 0.000 0.949 101 S CB -0.382 62.789 63.200 -0.048 0.000 0.774 101 S HN 0.673 nan 8.310 nan 0.000 0.510 102 N N -0.324 118.362 118.700 -0.024 0.000 2.422 102 N HA 0.083 4.822 4.740 -0.002 0.000 0.181 102 N C 0.876 176.377 175.510 -0.015 0.000 1.080 102 N CA 0.670 53.711 53.050 -0.016 0.000 0.893 102 N CB 0.065 38.546 38.487 -0.010 0.000 0.973 102 N HN 0.520 nan 8.380 nan 0.000 0.456 103 G N 0.624 109.413 108.800 -0.019 0.000 2.143 103 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.175 103 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.175 103 G C -0.398 174.497 174.900 -0.009 0.000 1.004 103 G CA -0.355 44.736 45.100 -0.015 0.000 0.671 103 G HN 0.123 nan 8.290 nan 0.000 0.512 104 L N 1.298 122.515 121.223 -0.010 0.000 2.331 104 L HA 0.829 5.168 4.340 -0.002 0.000 0.275 104 L C 0.690 177.558 176.870 -0.004 0.000 1.022 104 L CA -0.385 54.453 54.840 -0.003 0.000 0.812 104 L CB 2.054 44.111 42.059 -0.002 0.000 1.257 104 L HN 0.343 nan 8.230 nan 0.000 0.435 105 T N -1.735 112.823 114.554 0.007 0.000 2.900 105 T HA 0.679 5.028 4.350 -0.002 0.000 0.295 105 T C -0.577 174.139 174.700 0.026 0.000 1.044 105 T CA -0.768 61.340 62.100 0.013 0.000 0.995 105 T CB 1.937 70.822 68.868 0.029 0.000 1.072 105 T HN 0.409 nan 8.240 nan 0.000 0.473 106 S N 1.344 117.062 115.700 0.030 0.000 2.571 106 S HA 0.792 5.260 4.470 -0.002 0.000 0.284 106 S C -0.587 174.080 174.600 0.112 0.000 1.128 106 S CA -0.915 57.318 58.200 0.056 0.000 0.970 106 S CB 1.676 64.894 63.200 0.030 0.000 1.039 106 S HN 1.137 nan 8.310 nan 0.000 0.485 107 S N 2.446 118.235 115.700 0.148 0.000 2.568 107 S HA 0.853 5.321 4.470 -0.002 0.000 0.293 107 S C -0.788 173.948 174.600 0.227 0.000 1.089 107 S CA -0.792 57.541 58.200 0.222 0.000 0.945 107 S CB 1.519 64.840 63.200 0.200 0.000 1.077 107 S HN 0.764 nan 8.310 nan 0.000 0.485 108 I N 1.655 122.392 120.570 0.278 0.000 2.569 108 I HA 0.508 4.677 4.170 -0.002 0.000 0.290 108 I C -2.015 174.245 176.117 0.238 0.000 1.088 108 I CA -1.083 60.355 61.300 0.229 0.000 1.047 108 I CB 1.782 39.892 38.000 0.183 0.000 1.237 108 I HN 0.919 nan 8.210 nan 0.000 0.421 109 Y N 6.975 127.336 120.300 0.102 0.000 2.327 109 Y HA 0.568 5.116 4.550 -0.002 0.000 0.336 109 Y C -0.870 175.020 175.900 -0.017 0.000 1.035 109 Y CA -0.107 58.015 58.100 0.036 0.000 1.165 109 Y CB 1.338 39.769 38.460 -0.048 0.000 1.181 109 Y HN 0.303 nan 8.280 nan 0.000 0.494 110 V N 7.166 126.900 119.914 -0.301 0.000 2.513 110 V HA 0.338 4.456 4.120 -0.002 0.000 0.299 110 V C -0.927 175.011 176.094 -0.260 0.000 1.035 110 V CA -0.908 61.285 62.300 -0.179 0.000 0.889 110 V CB 1.375 33.038 31.823 -0.267 0.000 0.988 110 V HN 0.556 nan 8.190 nan 0.000 0.440 111 F N 3.047 123.019 119.950 0.036 0.000 2.402 111 F HA 0.486 5.012 4.527 -0.002 0.000 0.355 111 F C 0.192 175.978 175.800 -0.024 0.000 1.123 111 F CA -0.644 57.388 58.000 0.054 0.000 1.021 111 F CB 1.839 40.882 39.000 0.072 0.000 1.160 111 F HN 0.174 nan 8.300 nan 0.000 0.451 112 V N 4.803 124.785 119.914 0.114 0.000 2.247 112 V HA 0.258 4.376 4.120 -0.002 0.000 0.262 112 V C 0.422 176.544 176.094 0.047 0.000 1.096 112 V CA -0.781 61.538 62.300 0.033 0.000 0.895 112 V CB 0.299 32.106 31.823 -0.027 0.000 1.141 112 V HN 0.601 nan 8.190 nan 0.000 0.478 113 R N 3.231 123.756 120.500 0.041 0.000 2.446 113 R HA 0.141 4.480 4.340 -0.002 0.000 0.314 113 R C -0.515 175.775 176.300 -0.018 0.000 1.003 113 R CA 0.215 56.318 56.100 0.004 0.000 1.018 113 R CB 0.220 30.503 30.300 -0.028 0.000 0.945 113 R HN 0.693 nan 8.270 nan 0.000 0.419 114 D N 4.979 125.366 120.400 -0.022 0.000 2.629 114 D HA 0.276 4.915 4.640 -0.002 0.000 0.250 114 D C -2.078 174.201 176.300 -0.035 0.000 1.126 114 D CA -2.493 51.493 54.000 -0.023 0.000 0.852 114 D CB 2.319 43.114 40.800 -0.010 0.000 1.335 114 D HN 0.239 nan 8.370 nan 0.000 0.518 115 P HA 0.015 nan 4.420 nan 0.000 0.219 115 P C 0.912 178.200 177.300 -0.021 0.000 1.150 115 P CA 1.051 64.129 63.100 -0.037 0.000 0.814 115 P CB 0.345 32.027 31.700 -0.030 0.000 0.787 116 A N -0.003 122.813 122.820 -0.007 0.000 1.855 116 A HA -0.120 4.199 4.320 -0.002 0.000 0.215 116 A C 1.394 178.991 177.584 0.022 0.000 1.191 116 A CA 1.283 53.327 52.037 0.011 0.000 0.613 116 A CB -0.765 18.243 19.000 0.013 0.000 0.829 116 A HN 0.101 nan 8.150 nan 0.000 0.442 117 K N 1.162 121.569 120.400 0.012 0.000 2.291 117 K HA 0.282 4.600 4.320 -0.002 0.000 0.242 117 K C 0.418 177.003 176.600 -0.024 0.000 1.098 117 K CA -0.323 55.978 56.287 0.023 0.000 1.036 117 K CB 0.711 33.225 32.500 0.023 0.000 1.655 117 K HN 0.332 nan 8.250 nan 0.000 0.432 118 L N 2.161 123.340 121.223 -0.074 0.000 2.217 118 L HA 0.131 4.470 4.340 -0.002 0.000 0.211 118 L C -0.291 176.295 176.870 -0.474 0.000 1.107 118 L CA 1.580 56.230 54.840 -0.317 0.000 0.783 118 L CB 0.100 41.875 42.059 -0.474 0.000 0.919 118 L HN 0.287 nan 8.230 nan 0.000 0.442 119 F N -0.322 119.669 119.950 0.068 0.000 2.522 119 F HA 0.445 4.971 4.527 -0.001 0.000 0.324 119 F C 0.035 175.859 175.800 0.040 0.000 1.077 119 F CA -0.789 57.269 58.000 0.096 0.000 0.944 119 F CB 1.417 40.512 39.000 0.160 0.000 1.175 119 F HN -0.310 nan 8.300 nan 0.000 0.468 120 L N 3.457 124.797 121.223 0.195 0.000 2.282 120 L HA 0.679 5.018 4.340 -0.002 0.000 0.288 120 L C -0.522 176.223 176.870 -0.209 0.000 1.033 120 L CA -0.637 54.145 54.840 -0.097 0.000 0.807 120 L CB 1.300 43.244 42.059 -0.191 0.000 1.209 120 L HN 0.416 nan 8.230 nan 0.000 0.423 121 V N 1.234 120.955 119.914 -0.322 0.000 3.164 121 V HA 0.820 4.939 4.120 -0.002 0.000 0.313 121 V C 0.658 176.575 176.094 -0.296 0.000 1.188 121 V CA 0.227 62.430 62.300 -0.162 0.000 1.058 121 V CB 1.756 33.544 31.823 -0.059 0.000 1.110 121 V HN 0.938 nan 8.190 nan 0.000 0.453 122 G N 0.034 108.874 108.800 0.066 0.000 2.813 122 G HA2 -0.080 3.878 3.960 -0.002 0.000 0.194 122 G HA3 -0.080 3.878 3.960 -0.002 0.000 0.194 122 G C -0.414 174.764 174.900 0.464 0.000 1.010 122 G CA -0.268 45.019 45.100 0.312 0.000 0.771 122 G HN 0.431 nan 8.290 nan 0.000 0.485 123 L N 1.922 123.423 121.223 0.464 0.000 2.334 123 L HA 0.594 4.933 4.340 -0.002 0.000 0.272 123 L C -1.793 175.258 176.870 0.302 0.000 1.020 123 L CA -2.119 52.920 54.840 0.331 0.000 0.812 123 L CB 1.720 43.854 42.059 0.125 0.000 1.264 123 L HN -0.033 nan 8.230 nan 0.000 0.439 124 P HA 0.198 nan 4.420 nan 0.000 0.277 124 P C -1.180 176.314 177.300 0.323 0.000 1.276 124 P CA -0.504 62.765 63.100 0.280 0.000 0.788 124 P CB 0.698 32.659 31.700 0.435 0.000 1.114 125 L N 1.129 122.445 121.223 0.155 0.000 2.318 125 L HA 0.448 4.787 4.340 -0.002 0.000 0.277 125 L C -1.260 175.580 176.870 -0.050 0.000 1.008 125 L CA -0.478 54.439 54.840 0.129 0.000 0.846 125 L CB -0.073 42.054 42.059 0.113 0.000 1.220 125 L HN 0.247 nan 8.230 nan 0.000 0.423 126 F N 1.919 121.915 119.950 0.077 0.000 2.575 126 F HA 0.864 5.390 4.527 -0.001 0.000 0.330 126 F C 0.703 176.545 175.800 0.070 0.000 1.056 126 F CA -0.656 57.388 58.000 0.074 0.000 0.964 126 F CB 2.283 41.319 39.000 0.060 0.000 1.258 126 F HN 0.352 nan 8.300 nan 0.000 0.484 127 G N 1.593 110.557 108.800 0.274 0.000 2.717 127 G HA2 0.429 4.388 3.960 -0.002 0.000 0.300 127 G HA3 0.429 4.388 3.960 -0.002 0.000 0.300 127 G C -2.168 172.834 174.900 0.170 0.000 1.424 127 G CA -0.974 44.237 45.100 0.185 0.000 1.033 127 G HN 0.509 nan 8.290 nan 0.000 0.577 128 K N 1.026 121.503 120.400 0.129 0.000 2.154 128 K HA 0.388 4.706 4.320 -0.002 0.000 0.264 128 K C 0.527 177.178 176.600 0.085 0.000 1.008 128 K CA -0.517 55.832 56.287 0.103 0.000 0.937 128 K CB 1.008 33.552 32.500 0.073 0.000 1.002 128 K HN 0.549 nan 8.250 nan 0.000 0.469 129 E N 2.307 122.543 120.200 0.060 0.000 2.376 129 E HA -0.059 4.290 4.350 -0.002 0.000 0.266 129 E C -0.696 175.910 176.600 0.009 0.000 1.009 129 E CA 0.345 56.755 56.400 0.017 0.000 0.902 129 E CB 0.232 29.907 29.700 -0.042 0.000 0.972 129 E HN 0.683 nan 8.360 nan 0.000 0.439 130 D N 1.370 121.775 120.400 0.007 0.000 3.070 130 D HA -0.169 4.469 4.640 -0.002 0.000 0.210 130 D C -0.391 175.927 176.300 0.029 0.000 1.103 130 D CA 1.226 55.231 54.000 0.009 0.000 0.980 130 D CB -1.318 39.478 40.800 -0.007 0.000 1.100 130 D HN 0.310 nan 8.370 nan 0.000 0.423 131 S N -1.082 114.646 115.700 0.047 0.000 2.874 131 S HA 0.512 4.981 4.470 -0.002 0.000 0.318 131 S C -1.042 173.598 174.600 0.067 0.000 1.109 131 S CA -0.603 57.628 58.200 0.051 0.000 0.878 131 S CB 1.839 65.069 63.200 0.050 0.000 1.307 131 S HN -0.025 nan 8.310 nan 0.000 0.592 132 D N 0.774 121.211 120.400 0.062 0.000 2.385 132 D HA 0.681 5.319 4.640 -0.002 0.000 0.254 132 D C -0.872 175.471 176.300 0.072 0.000 1.053 132 D CA -0.191 53.848 54.000 0.065 0.000 0.992 132 D CB 1.608 42.439 40.800 0.050 0.000 1.145 132 D HN 0.627 nan 8.370 nan 0.000 0.523 133 A N 1.248 124.107 122.820 0.064 0.000 2.446 133 A HA 0.354 4.673 4.320 -0.002 0.000 0.282 133 A C -0.971 176.627 177.584 0.023 0.000 1.102 133 A CA -0.645 51.429 52.037 0.061 0.000 0.737 133 A CB 0.729 19.772 19.000 0.072 0.000 1.212 133 A HN 0.497 nan 8.150 nan 0.000 0.434 134 L N 4.118 125.352 121.223 0.020 0.000 2.278 134 L HA 0.378 4.717 4.340 -0.002 0.000 0.287 134 L C -0.640 176.190 176.870 -0.066 0.000 1.072 134 L CA -0.378 54.453 54.840 -0.015 0.000 0.819 134 L CB 1.144 43.202 42.059 -0.001 0.000 1.176 134 L HN 0.462 nan 8.230 nan 0.000 0.435 135 V N 6.691 126.506 119.914 -0.165 0.000 2.338 135 V HA 0.178 4.297 4.120 -0.002 0.000 0.255 135 V C 0.865 176.741 176.094 -0.364 0.000 1.082 135 V CA -0.383 61.682 62.300 -0.391 0.000 0.951 135 V CB 0.163 31.657 31.823 -0.550 0.000 1.102 135 V HN 0.692 nan 8.190 nan 0.000 0.489 136 R N 3.737 124.130 120.500 -0.178 0.000 3.097 136 R HA 0.066 4.405 4.340 -0.002 0.000 0.212 136 R C 0.491 176.931 176.300 0.234 0.000 1.651 136 R CA 0.046 56.180 56.100 0.057 0.000 1.134 136 R CB -0.442 29.904 30.300 0.077 0.000 1.241 136 R HN 0.910 nan 8.270 nan 0.000 0.640 137 c N -0.110 118.569 118.600 0.132 0.000 3.114 137 c HA 0.376 4.945 4.570 -0.002 0.000 0.215 137 c C -2.114 172.238 174.090 0.435 0.000 1.759 137 c CA -2.724 53.790 56.329 0.308 0.000 1.455 137 c CB -0.197 42.388 42.510 0.125 0.000 2.528 137 c HN 0.389 nan 8.230 nan 0.000 0.511 138 P HA 0.161 nan 4.420 nan 0.000 0.266 138 P C -0.089 177.352 177.300 0.234 0.000 1.193 138 P CA 0.840 64.113 63.100 0.289 0.000 0.770 138 P CB 0.926 32.782 31.700 0.261 0.000 0.836 139 L N 0.431 121.723 121.223 0.116 0.000 2.375 139 L HA 0.587 4.925 4.340 -0.002 0.000 0.268 139 L C 1.356 178.335 176.870 0.180 0.000 1.058 139 L CA -0.687 54.146 54.840 -0.012 0.000 0.803 139 L CB 0.620 42.508 42.059 -0.286 0.000 1.212 139 L HN 0.347 nan 8.230 nan 0.000 0.451 140 T N -4.561 110.040 114.554 0.080 0.000 3.069 140 T HA 0.141 4.490 4.350 -0.002 0.000 0.252 140 T C 0.046 174.811 174.700 0.108 0.000 1.053 140 T CA -0.016 62.205 62.100 0.201 0.000 0.964 140 T CB -0.213 68.697 68.868 0.070 0.000 1.005 140 T HN 0.646 nan 8.240 nan 0.000 0.532 141 D N 1.847 122.180 120.400 -0.111 0.000 2.402 141 D HA 0.314 4.953 4.640 -0.002 0.000 0.252 141 D C -2.166 173.874 176.300 -0.434 0.000 1.294 141 D CA -2.258 51.575 54.000 -0.278 0.000 0.948 141 D CB 2.415 43.081 40.800 -0.225 0.000 1.202 141 D HN -0.068 nan 8.370 nan 0.000 0.561 142 P HA -0.030 nan 4.420 nan 0.000 0.241 142 P C 0.483 177.544 177.300 -0.398 0.000 1.191 142 P CA 0.233 62.935 63.100 -0.663 0.000 0.771 142 P CB 0.412 31.458 31.700 -1.091 0.000 0.929 143 Q N 1.363 120.960 119.800 -0.338 0.000 3.170 143 Q HA 0.284 4.622 4.340 -0.002 0.000 0.346 143 Q C -0.397 175.482 176.000 -0.203 0.000 1.333 143 Q CA -0.326 55.338 55.803 -0.231 0.000 0.958 143 Q CB -0.469 28.151 28.738 -0.197 0.000 1.600 143 Q HN 0.039 nan 8.270 nan 0.000 0.482 144 V N -2.089 117.702 119.914 -0.206 0.000 3.049 144 V HA 0.817 4.936 4.120 -0.002 0.000 0.309 144 V C -0.457 175.551 176.094 -0.143 0.000 1.148 144 V CA -0.828 61.359 62.300 -0.188 0.000 0.990 144 V CB 1.903 33.598 31.823 -0.214 0.000 1.039 144 V HN 0.317 nan 8.190 nan 0.000 0.430 145 S N 1.164 116.775 115.700 -0.147 0.000 2.739 145 S HA 0.621 5.090 4.470 -0.002 0.000 0.306 145 S C -0.093 174.459 174.600 -0.080 0.000 1.115 145 S CA -0.202 57.941 58.200 -0.095 0.000 0.985 145 S CB 1.392 64.530 63.200 -0.104 0.000 1.133 145 S HN 1.368 nan 8.310 nan 0.000 0.541 146 Q N -1.335 118.480 119.800 0.025 0.000 2.475 146 Q HA -0.240 4.099 4.340 -0.002 0.000 0.280 146 Q C -1.119 175.045 176.000 0.273 0.000 1.234 146 Q CA 0.562 56.447 55.803 0.136 0.000 0.873 146 Q CB -2.159 26.625 28.738 0.077 0.000 1.256 146 Q HN 0.728 nan 8.270 nan 0.000 0.475 147 Y N 1.953 122.324 120.300 0.118 0.000 2.730 147 Y HA 0.223 4.772 4.550 -0.001 0.000 0.354 147 Y C 0.435 176.464 175.900 0.214 0.000 1.139 147 Y CA 0.603 58.804 58.100 0.168 0.000 1.516 147 Y CB 0.020 38.553 38.460 0.122 0.000 1.204 147 Y HN 0.276 nan 8.280 nan 0.000 0.520 148 S N 5.162 120.869 115.700 0.012 0.000 2.776 148 S HA 0.674 5.143 4.470 -0.002 0.000 0.292 148 S C -1.302 172.999 174.600 -0.499 0.000 1.187 148 S CA -1.240 56.860 58.200 -0.167 0.000 0.834 148 S CB 1.467 64.782 63.200 0.192 0.000 1.199 148 S HN 0.515 nan 8.310 nan 0.000 0.514 149 L N 0.898 121.505 121.223 -1.026 0.000 2.344 149 L HA 0.725 5.063 4.340 -0.002 0.000 0.272 149 L C -1.132 175.459 176.870 -0.466 0.000 1.035 149 L CA -0.891 53.454 54.840 -0.825 0.000 0.807 149 L CB 1.591 42.981 42.059 -1.115 0.000 1.237 149 L HN 0.702 nan 8.230 nan 0.000 0.442 150 I N 1.263 121.651 120.570 -0.303 0.000 2.918 150 I HA 0.244 4.413 4.170 -0.002 0.000 0.301 150 I C -0.659 175.345 176.117 -0.188 0.000 1.312 150 I CA -0.838 60.339 61.300 -0.205 0.000 1.007 150 I CB 2.099 39.994 38.000 -0.175 0.000 1.281 150 I HN 0.569 nan 8.210 nan 0.000 0.440 151 E N 4.198 124.304 120.200 -0.157 0.000 2.376 151 E HA 0.061 4.409 4.350 -0.002 0.000 0.266 151 E C 1.138 177.650 176.600 -0.148 0.000 1.009 151 E CA 0.423 56.742 56.400 -0.136 0.000 0.902 151 E CB 0.565 30.200 29.700 -0.109 0.000 0.972 151 E HN 0.736 nan 8.360 nan 0.000 0.439 152 c N 3.557 122.081 118.600 -0.125 0.000 2.413 152 c HA -0.008 4.561 4.570 -0.002 0.000 0.292 152 c C 0.681 174.688 174.090 -0.139 0.000 1.435 152 c CA 0.543 56.795 56.329 -0.128 0.000 1.791 152 c CB -0.495 41.961 42.510 -0.090 0.000 1.784 152 c HN 0.677 nan 8.230 nan 0.000 0.548 153 D N -0.239 120.086 120.400 -0.125 0.000 2.538 153 D HA 0.268 4.907 4.640 -0.002 0.000 0.231 153 D C 1.773 177.999 176.300 -0.123 0.000 1.229 153 D CA 0.945 54.876 54.000 -0.115 0.000 0.828 153 D CB 0.498 41.248 40.800 -0.084 0.000 1.035 153 D HN 0.684 nan 8.370 nan 0.000 0.495 154 G N 1.543 110.251 108.800 -0.154 0.000 2.205 154 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.261 154 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.261 154 G C 0.694 175.527 174.900 -0.112 0.000 0.980 154 G CA 0.429 45.439 45.100 -0.150 0.000 0.632 154 G HN 0.330 nan 8.290 nan 0.000 0.533 155 K N 0.779 121.124 120.400 -0.092 0.000 2.284 155 K HA 0.486 4.805 4.320 -0.002 0.000 0.243 155 K C 1.149 177.710 176.600 -0.066 0.000 1.075 155 K CA 0.349 56.595 56.287 -0.068 0.000 0.868 155 K CB 0.108 32.575 32.500 -0.055 0.000 1.157 155 K HN 0.519 nan 8.250 nan 0.000 0.512 156 S N 0.238 115.910 115.700 -0.046 0.000 2.554 156 S HA 0.338 4.807 4.470 -0.002 0.000 0.278 156 S C -0.296 174.286 174.600 -0.030 0.000 1.242 156 S CA -0.969 57.210 58.200 -0.035 0.000 1.051 156 S CB 0.536 63.724 63.200 -0.020 0.000 0.986 156 S HN 0.253 nan 8.310 nan 0.000 0.502 157 L N 2.620 123.826 121.223 -0.028 0.000 2.418 157 L HA 0.486 4.825 4.340 -0.002 0.000 0.265 157 L C -1.998 174.871 176.870 -0.001 0.000 1.143 157 L CA -1.784 53.038 54.840 -0.031 0.000 0.809 157 L CB -0.671 41.372 42.059 -0.028 0.000 1.124 157 L HN 0.547 nan 8.230 nan 0.000 0.456 158 P HA 0.010 nan 4.420 nan 0.000 0.264 158 P C 0.723 178.065 177.300 0.070 0.000 1.179 158 P CA 0.173 63.320 63.100 0.078 0.000 0.763 158 P CB 0.318 32.132 31.700 0.189 0.000 0.806 159 T N -1.045 113.553 114.554 0.073 0.000 2.684 159 T HA -0.233 4.116 4.350 -0.002 0.000 0.267 159 T C 0.890 175.627 174.700 0.062 0.000 1.036 159 T CA 1.768 63.900 62.100 0.053 0.000 1.148 159 T CB -0.807 68.086 68.868 0.042 0.000 0.863 159 T HN 0.483 nan 8.240 nan 0.000 0.436 160 D N 0.697 121.159 120.400 0.103 0.000 2.328 160 D HA 0.150 4.788 4.640 -0.002 0.000 0.226 160 D C 0.541 176.935 176.300 0.157 0.000 1.066 160 D CA -0.362 53.705 54.000 0.111 0.000 0.861 160 D CB -0.426 40.439 40.800 0.107 0.000 0.912 160 D HN 0.322 nan 8.370 nan 0.000 0.521 161 L N 1.639 122.936 121.223 0.124 0.000 2.361 161 L HA 0.286 4.625 4.340 -0.002 0.000 0.278 161 L C -0.821 176.066 176.870 0.029 0.000 1.113 161 L CA 0.611 55.467 54.840 0.026 0.000 0.849 161 L CB 0.387 42.346 42.059 -0.166 0.000 1.155 161 L HN -0.065 nan 8.230 nan 0.000 0.452 162 T N 6.700 121.273 114.554 0.032 0.000 2.807 162 T HA 0.585 4.934 4.350 -0.002 0.000 0.279 162 T C -0.499 174.216 174.700 0.025 0.000 0.993 162 T CA -0.254 61.823 62.100 -0.038 0.000 0.970 162 T CB 1.128 69.970 68.868 -0.042 0.000 0.950 162 T HN 0.436 nan 8.240 nan 0.000 0.441 163 F N 0.450 120.367 119.950 -0.055 0.000 2.593 163 F HA 0.903 5.429 4.527 -0.003 0.000 0.320 163 F C -1.360 174.411 175.800 -0.049 0.000 1.060 163 F CA -1.553 56.406 58.000 -0.067 0.000 0.940 163 F CB 1.144 40.079 39.000 -0.108 0.000 1.268 163 F HN 0.242 nan 8.300 nan 0.000 0.475 164 V N 2.510 122.550 119.914 0.210 0.000 2.409 164 V HA 0.444 4.563 4.120 -0.002 0.000 0.290 164 V C -2.490 173.706 176.094 0.170 0.000 1.017 164 V CA -1.822 60.553 62.300 0.126 0.000 0.841 164 V CB 1.482 33.340 31.823 0.059 0.000 1.003 164 V HN 0.633 nan 8.190 nan 0.000 0.426 165 P HA 0.293 nan 4.420 nan 0.000 0.275 165 P C -0.563 176.891 177.300 0.257 0.000 1.228 165 P CA -0.197 63.018 63.100 0.192 0.000 0.786 165 P CB 0.490 32.338 31.700 0.247 0.000 0.927 166 N N 2.801 121.731 118.700 0.383 0.000 2.747 166 N HA 0.165 4.904 4.740 -0.002 0.000 0.262 166 N C -2.443 173.216 175.510 0.248 0.000 1.261 166 N CA -1.752 51.446 53.050 0.246 0.000 0.809 166 N CB 0.977 39.548 38.487 0.139 0.000 1.450 166 N HN -0.016 nan 8.380 nan 0.000 0.560 167 P HA -0.127 nan 4.420 nan 0.000 0.218 167 P C 0.416 177.736 177.300 0.033 0.000 1.146 167 P CA 1.520 64.595 63.100 -0.043 0.000 0.820 167 P CB 0.384 32.053 31.700 -0.053 0.000 0.778 168 K N -2.341 118.024 120.400 -0.057 0.000 2.404 168 K HA 0.304 4.623 4.320 -0.002 0.000 0.194 168 K C 1.417 178.046 176.600 0.049 0.000 1.023 168 K CA 0.595 56.777 56.287 -0.176 0.000 1.094 168 K CB 0.368 32.572 32.500 -0.494 0.000 0.841 168 K HN 0.085 nan 8.250 nan 0.000 0.523 169 A N 0.275 123.151 122.820 0.093 0.000 1.817 169 A HA 0.514 4.833 4.320 -0.002 0.000 0.204 169 A C 0.740 178.407 177.584 0.138 0.000 1.741 169 A CA 0.595 52.694 52.037 0.103 0.000 1.196 169 A CB 0.824 19.861 19.000 0.063 0.000 1.211 169 A HN 0.287 nan 8.150 nan 0.000 0.450 170 G N -0.954 107.961 108.800 0.192 0.000 2.302 170 G HA2 0.269 4.228 3.960 -0.002 0.000 0.264 170 G HA3 0.269 4.228 3.960 -0.002 0.000 0.264 170 G C -1.495 173.487 174.900 0.137 0.000 1.335 170 G CA -0.331 44.891 45.100 0.203 0.000 0.982 170 G HN 0.542 nan 8.290 nan 0.000 0.473 171 I N 1.301 121.843 120.570 -0.048 0.000 2.378 171 I HA 0.447 4.616 4.170 -0.002 0.000 0.291 171 I C -0.005 176.067 176.117 -0.075 0.000 0.992 171 I CA -0.619 60.614 61.300 -0.112 0.000 1.154 171 I CB 2.136 39.928 38.000 -0.348 0.000 1.315 171 I HN 0.406 nan 8.210 nan 0.000 0.448 172 T N 6.746 121.307 114.554 0.011 0.000 2.799 172 T HA 0.500 4.849 4.350 -0.002 0.000 0.286 172 T C 0.125 174.857 174.700 0.054 0.000 0.973 172 T CA -0.328 61.786 62.100 0.023 0.000 1.035 172 T CB 0.978 69.872 68.868 0.043 0.000 0.932 172 T HN 0.276 nan 8.240 nan 0.000 0.469 173 I N 3.968 124.555 120.570 0.030 0.000 2.325 173 I HA 0.238 4.407 4.170 -0.002 0.000 0.291 173 I C 0.648 176.806 176.117 0.068 0.000 1.019 173 I CA -0.835 60.492 61.300 0.045 0.000 1.302 173 I CB 0.728 38.723 38.000 -0.009 0.000 1.401 173 I HN 0.276 nan 8.210 nan 0.000 0.485 174 K N 5.339 125.785 120.400 0.077 0.000 2.154 174 K HA 0.184 4.503 4.320 -0.002 0.000 0.264 174 K C 0.023 176.690 176.600 0.111 0.000 1.008 174 K CA -0.466 55.865 56.287 0.074 0.000 0.937 174 K CB 0.471 32.999 32.500 0.048 0.000 1.002 174 K HN 0.508 nan 8.250 nan 0.000 0.469 175 N N 0.375 119.131 118.700 0.095 0.000 2.620 175 N HA -0.195 4.544 4.740 -0.002 0.000 0.293 175 N C -0.618 174.995 175.510 0.172 0.000 1.178 175 N CA 0.396 53.507 53.050 0.101 0.000 0.750 175 N CB -0.918 37.613 38.487 0.074 0.000 0.949 175 N HN 0.219 nan 8.380 nan 0.000 0.555 176 V N 2.209 122.221 119.914 0.164 0.000 2.555 176 V HA 0.089 4.208 4.120 -0.002 0.000 0.286 176 V C 1.000 177.113 176.094 0.033 0.000 1.044 176 V CA 0.231 62.672 62.300 0.234 0.000 1.026 176 V CB 1.024 32.972 31.823 0.208 0.000 0.981 176 V HN 0.301 nan 8.190 nan 0.000 0.480 177 K N 3.904 124.176 120.400 -0.213 0.000 2.238 177 K HA 0.532 4.851 4.320 -0.002 0.000 0.239 177 K C 0.798 177.212 176.600 -0.310 0.000 0.987 177 K CA -0.943 55.100 56.287 -0.408 0.000 0.857 177 K CB 1.849 33.923 32.500 -0.710 0.000 1.154 177 K HN 0.358 nan 8.250 nan 0.000 0.439 178 R N 0.426 120.747 120.500 -0.297 0.000 2.193 178 R HA -0.118 4.221 4.340 -0.002 0.000 0.229 178 R C 1.705 177.997 176.300 -0.014 0.000 1.110 178 R CA 1.303 57.247 56.100 -0.260 0.000 0.988 178 R CB -0.272 29.594 30.300 -0.723 0.000 0.871 178 R HN 0.662 nan 8.270 nan 0.000 0.458 179 A N 0.186 122.907 122.820 -0.165 0.000 2.168 179 A HA -0.106 4.213 4.320 -0.002 0.000 0.215 179 A C 1.018 178.687 177.584 0.141 0.000 1.152 179 A CA 0.819 52.831 52.037 -0.042 0.000 0.716 179 A CB -0.219 18.703 19.000 -0.131 0.000 0.794 179 A HN 0.243 nan 8.150 nan 0.000 0.465 180 Y N -1.049 119.317 120.300 0.110 0.000 2.510 180 Y HA 0.124 4.672 4.550 -0.003 0.000 0.273 180 Y C 1.062 177.033 175.900 0.119 0.000 1.119 180 Y CA -0.874 57.278 58.100 0.087 0.000 1.286 180 Y CB -1.315 37.185 38.460 0.066 0.000 1.061 180 Y HN 0.509 nan 8.280 nan 0.000 0.542 181 H N 1.937 121.155 119.070 0.247 0.000 3.177 181 H HA -0.064 4.491 4.556 -0.003 0.000 0.313 181 H C 1.106 176.486 175.328 0.086 0.000 0.983 181 H CA 0.782 56.931 56.048 0.167 0.000 1.358 181 H CB 0.215 30.099 29.762 0.203 0.000 1.294 181 H HN 0.247 nan 8.280 nan 0.000 0.587 182 R N 1.114 121.263 120.500 -0.585 0.000 3.758 182 R HA -0.204 4.135 4.340 -0.002 0.000 0.299 182 R C -0.888 175.315 176.300 -0.162 0.000 1.182 182 R CA 0.602 56.452 56.100 -0.418 0.000 0.809 182 R CB -1.381 28.663 30.300 -0.425 0.000 1.249 182 R HN 0.468 nan 8.270 nan 0.000 0.497 183 L N 1.137 122.308 121.223 -0.086 0.000 2.290 183 L HA 0.353 4.692 4.340 -0.002 0.000 0.284 183 L C 0.310 177.136 176.870 -0.074 0.000 1.078 183 L CA -0.258 54.548 54.840 -0.055 0.000 0.815 183 L CB 0.954 42.994 42.059 -0.031 0.000 1.162 183 L HN 0.306 nan 8.230 nan 0.000 0.435 184 c N 5.789 124.346 118.600 -0.072 0.000 2.329 184 c HA 0.901 5.470 4.570 -0.002 0.000 0.329 184 c C 0.196 174.248 174.090 -0.062 0.000 1.275 184 c CA -0.586 55.709 56.329 -0.058 0.000 1.726 184 c CB 0.057 42.528 42.510 -0.065 0.000 2.291 184 c HN 0.852 nan 8.230 nan 0.000 0.514 185 V N 1.750 121.646 119.914 -0.031 0.000 3.126 185 V HA 0.798 4.917 4.120 -0.002 0.000 0.314 185 V C -0.542 175.543 176.094 -0.014 0.000 1.138 185 V CA -0.946 61.309 62.300 -0.075 0.000 1.034 185 V CB 1.682 33.416 31.823 -0.148 0.000 1.075 185 V HN 1.032 nan 8.190 nan 0.000 0.442 186 R N -0.194 120.250 120.500 -0.093 0.000 2.673 186 R HA 0.669 5.008 4.340 -0.002 0.000 0.281 186 R C -1.608 174.580 176.300 -0.187 0.000 0.991 186 R CA -0.468 55.588 56.100 -0.073 0.000 0.896 186 R CB 2.113 32.354 30.300 -0.098 0.000 1.201 186 R HN 0.898 nan 8.270 nan 0.000 0.457 187 c N 1.982 120.408 118.600 -0.291 0.000 2.452 187 c HA 0.780 5.349 4.570 -0.002 0.000 0.379 187 c C 0.417 174.335 174.090 -0.286 0.000 1.275 187 c CA -0.227 55.872 56.329 -0.384 0.000 2.056 187 c CB 0.587 42.823 42.510 -0.458 0.000 2.506 187 c HN 0.802 nan 8.230 nan 0.000 0.560 188 A N 2.172 125.034 122.820 0.070 0.000 2.454 188 A HA 0.998 5.317 4.320 -0.002 0.000 0.302 188 A C -0.763 177.209 177.584 0.646 0.000 1.079 188 A CA -0.283 52.011 52.037 0.429 0.000 0.731 188 A CB 1.348 20.619 19.000 0.453 0.000 1.299 188 A HN 1.575 nan 8.150 nan 0.000 0.413 189 A N 0.627 123.823 122.820 0.626 0.000 2.589 189 A HA 0.669 4.988 4.320 -0.002 0.000 0.296 189 A C -1.006 176.438 177.584 -0.235 0.000 1.062 189 A CA -0.393 51.796 52.037 0.253 0.000 0.686 189 A CB 1.183 20.354 19.000 0.285 0.000 1.282 189 A HN 0.968 nan 8.150 nan 0.000 0.404 190 Q N 1.424 120.836 119.800 -0.646 0.000 2.303 190 Q HA 0.477 4.816 4.340 -0.002 0.000 0.257 190 Q C -0.531 175.219 176.000 -0.416 0.000 0.941 190 Q CA -0.522 54.772 55.803 -0.848 0.000 0.931 190 Q CB 0.818 28.885 28.738 -1.119 0.000 1.215 190 Q HN 0.597 nan 8.270 nan 0.000 0.437 191 R N 4.484 124.797 120.500 -0.311 0.000 2.335 191 R HA 0.134 4.473 4.340 -0.002 0.000 0.302 191 R C -1.130 175.068 176.300 -0.169 0.000 1.147 191 R CA 0.041 56.016 56.100 -0.209 0.000 1.111 191 R CB 0.209 30.409 30.300 -0.166 0.000 1.122 191 R HN 0.898 nan 8.270 nan 0.000 0.557 192 D N 2.999 123.303 120.400 -0.160 0.000 2.775 192 D HA -0.175 4.463 4.640 -0.002 0.000 0.235 192 D C 0.774 177.007 176.300 -0.113 0.000 1.120 192 D CA 1.551 55.480 54.000 -0.119 0.000 0.708 192 D CB -0.991 39.755 40.800 -0.091 0.000 1.084 192 D HN 0.974 nan 8.370 nan 0.000 0.434 193 G N -1.196 107.511 108.800 -0.154 0.000 2.420 193 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.221 193 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.221 193 G C 0.528 175.343 174.900 -0.142 0.000 1.117 193 G CA 0.962 45.985 45.100 -0.128 0.000 0.657 193 G HN 1.084 nan 8.290 nan 0.000 0.512 194 T N -1.407 113.076 114.554 -0.119 0.000 2.910 194 T HA 0.514 4.863 4.350 -0.002 0.000 0.293 194 T C -0.077 174.544 174.700 -0.132 0.000 1.015 194 T CA -0.182 61.887 62.100 -0.052 0.000 1.094 194 T CB 1.545 70.406 68.868 -0.011 0.000 0.968 194 T HN 0.401 nan 8.240 nan 0.000 0.521 195 W N 1.555 122.828 121.300 -0.044 0.000 2.438 195 W HA 0.650 5.310 4.660 -0.001 0.000 0.324 195 W C -0.379 176.012 176.519 -0.214 0.000 1.119 195 W CA -0.942 56.337 57.345 -0.111 0.000 1.221 195 W CB 1.129 30.524 29.460 -0.108 0.000 1.253 195 W HN 0.504 nan 8.180 nan 0.000 0.555 196 L N 4.138 125.382 121.223 0.035 0.000 2.401 196 L HA 0.451 4.790 4.340 -0.002 0.000 0.266 196 L C -0.389 176.484 176.870 0.005 0.000 0.991 196 L CA -1.119 53.726 54.840 0.009 0.000 0.818 196 L CB 1.869 44.006 42.059 0.130 0.000 1.321 196 L HN 0.364 nan 8.230 nan 0.000 0.413 197 H N 0.374 119.642 119.070 0.329 0.000 2.679 197 H HA 0.489 5.044 4.556 -0.001 0.000 0.367 197 H C -0.380 174.939 175.328 -0.016 0.000 1.162 197 H CA -0.638 55.474 56.048 0.107 0.000 1.181 197 H CB 2.253 32.038 29.762 0.038 0.000 1.693 197 H HN 0.640 nan 8.280 nan 0.000 0.538 198 S N 0.957 116.483 115.700 -0.291 0.000 2.719 198 S HA 0.228 4.697 4.470 -0.002 0.000 0.285 198 S C 0.006 174.583 174.600 -0.039 0.000 1.137 198 S CA -0.858 57.194 58.200 -0.246 0.000 1.012 198 S CB 1.095 63.977 63.200 -0.531 0.000 1.134 198 S HN 0.460 nan 8.310 nan 0.000 0.544 199 D N 0.761 121.140 120.400 -0.036 0.000 2.371 199 D HA 0.254 4.892 4.640 -0.002 0.000 0.242 199 D C -0.165 176.030 176.300 -0.175 0.000 1.218 199 D CA -0.015 53.913 54.000 -0.120 0.000 0.945 199 D CB 0.319 41.004 40.800 -0.192 0.000 1.137 199 D HN 0.469 nan 8.370 nan 0.000 0.464 200 K N 0.353 120.641 120.400 -0.186 0.000 2.412 200 K HA 0.173 4.492 4.320 -0.002 0.000 0.281 200 K C -0.564 175.871 176.600 -0.276 0.000 1.027 200 K CA 0.230 56.428 56.287 -0.148 0.000 0.989 200 K CB 0.358 32.788 32.500 -0.117 0.000 0.935 200 K HN 0.204 nan 8.250 nan 0.000 0.475 201 F N 1.294 121.191 119.950 -0.088 0.000 2.403 201 F HA 0.168 4.693 4.527 -0.003 0.000 0.355 201 F C 0.211 175.950 175.800 -0.102 0.000 1.119 201 F CA -0.616 57.337 58.000 -0.078 0.000 1.007 201 F CB 1.851 40.803 39.000 -0.080 0.000 1.194 201 F HN 0.307 nan 8.300 nan 0.000 0.443 202 T N 5.580 120.143 114.554 0.014 0.000 2.781 202 T HA 0.260 4.609 4.350 -0.002 0.000 0.305 202 T C -0.347 174.295 174.700 -0.097 0.000 1.001 202 T CA -0.418 61.646 62.100 -0.060 0.000 0.950 202 T CB 0.263 69.065 68.868 -0.111 0.000 0.955 202 T HN 0.356 nan 8.240 nan 0.000 0.471 203 L N 4.740 125.915 121.223 -0.080 0.000 2.499 203 L HA 0.290 4.629 4.340 -0.002 0.000 0.273 203 L C -0.243 176.538 176.870 -0.147 0.000 1.195 203 L CA 0.500 55.287 54.840 -0.089 0.000 0.882 203 L CB 0.071 42.117 42.059 -0.022 0.000 1.133 203 L HN 0.253 nan 8.230 nan 0.000 0.483 204 K N 6.029 126.300 120.400 -0.216 0.000 2.358 204 K HA 0.479 4.798 4.320 -0.002 0.000 0.260 204 K C -0.995 175.637 176.600 0.054 0.000 0.956 204 K CA -0.562 55.634 56.287 -0.151 0.000 0.834 204 K CB 1.753 33.927 32.500 -0.543 0.000 1.102 204 K HN 0.563 nan 8.250 nan 0.000 0.431 205 V N 0.784 120.873 119.914 0.293 0.000 2.547 205 V HA 0.566 4.685 4.120 -0.002 0.000 0.299 205 V C -0.177 176.058 176.094 0.235 0.000 1.040 205 V CA -0.970 61.491 62.300 0.268 0.000 0.913 205 V CB 1.366 33.385 31.823 0.327 0.000 0.992 205 V HN 0.618 nan 8.190 nan 0.000 0.449 206 R N 3.831 124.461 120.500 0.215 0.000 2.254 206 R HA 0.355 4.694 4.340 -0.002 0.000 0.318 206 R C -0.180 176.224 176.300 0.172 0.000 1.031 206 R CA -0.480 55.729 56.100 0.181 0.000 0.905 206 R CB 0.918 31.305 30.300 0.145 0.000 1.050 206 R HN 0.899 nan 8.270 nan 0.000 0.456 207 E N 2.524 122.852 120.200 0.212 0.000 2.376 207 E HA 0.089 4.437 4.350 -0.002 0.000 0.266 207 E C -0.620 175.995 176.600 0.024 0.000 1.009 207 E CA -0.281 56.184 56.400 0.109 0.000 0.902 207 E CB 0.896 30.705 29.700 0.183 0.000 0.972 207 E HN 0.551 nan 8.360 nan 0.000 0.439 208 A N 4.854 127.652 122.820 -0.037 0.000 2.415 208 A HA 0.215 4.534 4.320 -0.002 0.000 0.309 208 A C 0.131 177.680 177.584 -0.057 0.000 1.356 208 A CA -0.736 51.283 52.037 -0.030 0.000 0.998 208 A CB -0.465 18.511 19.000 -0.039 0.000 1.145 208 A HN 0.627 nan 8.150 nan 0.000 0.545 209 I N 3.268 123.822 120.570 -0.026 0.000 2.680 209 I HA 0.055 4.223 4.170 -0.002 0.000 0.286 209 I C 0.932 177.005 176.117 -0.074 0.000 1.144 209 I CA 0.625 61.899 61.300 -0.043 0.000 1.370 209 I CB -0.129 37.874 38.000 0.006 0.000 1.420 209 I HN 0.633 nan 8.210 nan 0.000 0.540 210 K N 6.423 126.672 120.400 -0.253 0.000 2.706 210 K HA 0.725 5.043 4.320 -0.002 0.000 0.203 210 K C -0.534 175.274 176.600 -1.320 0.000 1.102 210 K CA -0.408 55.527 56.287 -0.586 0.000 1.058 210 K CB 0.336 32.617 32.500 -0.364 0.000 0.779 210 K HN 0.483 nan 8.250 nan 0.000 0.483 211 A N 0.845 123.169 122.820 -0.828 0.000 2.515 211 A HA 0.680 4.999 4.320 -0.002 0.000 0.296 211 A C -1.087 176.409 177.584 -0.146 0.000 1.094 211 A CA -0.869 50.797 52.037 -0.617 0.000 0.718 211 A CB 0.830 19.643 19.000 -0.310 0.000 1.307 211 A HN 0.213 nan 8.150 nan 0.000 0.408 212 I N 1.705 122.302 120.570 0.045 0.000 2.519 212 I HA 0.337 4.505 4.170 -0.002 0.000 0.287 212 I C -1.890 174.247 176.117 0.033 0.000 1.047 212 I CA -1.345 60.037 61.300 0.135 0.000 1.381 212 I CB 0.478 38.567 38.000 0.148 0.000 1.417 212 I HN 0.418 nan 8.210 nan 0.000 0.540 213 P HA 0.152 nan 4.420 nan 0.000 0.272 213 P C -1.142 176.148 177.300 -0.017 0.000 1.254 213 P CA -0.229 62.863 63.100 -0.012 0.000 0.795 213 P CB 0.469 32.140 31.700 -0.048 0.000 1.022 214 V N 1.277 121.179 119.914 -0.020 0.000 2.409 214 V HA 0.266 4.385 4.120 -0.002 0.000 0.290 214 V C -0.113 175.960 176.094 -0.035 0.000 1.017 214 V CA -0.473 61.815 62.300 -0.020 0.000 0.841 214 V CB 1.704 33.521 31.823 -0.011 0.000 1.003 214 V HN 0.186 nan 8.190 nan 0.000 0.426 215 V N 3.857 123.748 119.914 -0.039 0.000 2.667 215 V HA 0.892 5.011 4.120 -0.002 0.000 0.308 215 V C 0.026 176.102 176.094 -0.030 0.000 1.048 215 V CA -0.410 61.858 62.300 -0.054 0.000 0.928 215 V CB 2.112 33.888 31.823 -0.080 0.000 1.004 215 V HN 0.993 nan 8.190 nan 0.000 0.444 216 S N 2.104 117.787 115.700 -0.030 0.000 2.533 216 S HA 0.829 5.298 4.470 -0.002 0.000 0.271 216 S C -1.396 173.213 174.600 0.015 0.000 1.143 216 S CA -0.687 57.512 58.200 -0.002 0.000 0.891 216 S CB 1.773 64.971 63.200 -0.004 0.000 1.105 216 S HN 0.547 nan 8.310 nan 0.000 0.468 217 V N 3.453 123.395 119.914 0.046 0.000 2.638 217 V HA 0.448 4.567 4.120 -0.002 0.000 0.306 217 V C -1.593 174.537 176.094 0.060 0.000 1.052 217 V CA -1.605 60.745 62.300 0.083 0.000 0.885 217 V CB 1.237 33.157 31.823 0.161 0.000 0.999 217 V HN 0.820 nan 8.190 nan 0.000 0.424 218 P HA -0.093 nan 4.420 nan 0.000 0.211 218 P C 0.215 177.526 177.300 0.018 0.000 1.181 218 P CA 1.158 64.266 63.100 0.014 0.000 0.929 218 P CB 0.260 31.954 31.700 -0.011 0.000 0.789 219 E N -1.267 118.939 120.200 0.010 0.000 2.283 219 E HA 0.190 4.539 4.350 -0.002 0.000 0.271 219 E C 0.544 177.197 176.600 0.088 0.000 1.031 219 E CA -0.091 56.324 56.400 0.026 0.000 0.868 219 E CB 0.938 30.616 29.700 -0.036 0.000 1.094 219 E HN 0.025 nan 8.360 nan 0.000 0.401 220 T N 0.015 114.627 114.554 0.097 0.000 3.031 220 T HA -0.000 4.348 4.350 -0.002 0.000 0.254 220 T C 0.351 175.144 174.700 0.155 0.000 1.060 220 T CA 0.318 62.489 62.100 0.117 0.000 1.135 220 T CB 0.192 69.112 68.868 0.086 0.000 0.896 220 T HN 0.548 nan 8.240 nan 0.000 0.472 221 S N 2.002 117.803 115.700 0.169 0.000 2.548 221 S HA 0.570 5.039 4.470 -0.002 0.000 0.278 221 S C -1.447 173.300 174.600 0.245 0.000 1.150 221 S CA -1.121 57.195 58.200 0.193 0.000 0.907 221 S CB 2.076 65.342 63.200 0.110 0.000 1.108 221 S HN 0.551 nan 8.310 nan 0.000 0.459 222 H N 1.289 120.388 119.070 0.048 0.000 3.064 222 H HA 0.785 5.340 4.556 -0.002 0.000 0.352 222 H C -1.626 173.701 175.328 -0.001 0.000 1.260 222 H CA -1.095 54.971 56.048 0.030 0.000 1.160 222 H CB 0.970 30.761 29.762 0.048 0.000 1.879 222 H HN 1.077 nan 8.280 nan 0.000 0.544 223 L N 0.297 121.456 121.223 -0.106 0.000 2.465 223 L HA 0.832 5.171 4.340 -0.002 0.000 0.257 223 L C -1.726 175.090 176.870 -0.090 0.000 0.988 223 L CA -1.025 53.704 54.840 -0.186 0.000 0.827 223 L CB 2.618 44.601 42.059 -0.127 0.000 1.397 223 L HN 0.533 nan 8.230 nan 0.000 0.410 224 L N 0.370 121.522 121.223 -0.119 0.000 2.510 224 L HA 0.622 4.961 4.340 -0.002 0.000 0.252 224 L C -0.564 176.263 176.870 -0.073 0.000 1.091 224 L CA -1.090 53.714 54.840 -0.061 0.000 0.888 224 L CB 2.338 44.381 42.059 -0.027 0.000 1.507 224 L HN 0.583 nan 8.230 nan 0.000 0.407 225 K N 1.177 121.551 120.400 -0.044 0.000 2.090 225 K HA 0.272 4.591 4.320 -0.002 0.000 0.250 225 K C -0.654 175.919 176.600 -0.044 0.000 1.004 225 K CA -0.539 55.723 56.287 -0.042 0.000 0.919 225 K CB 1.126 33.611 32.500 -0.025 0.000 1.045 225 K HN 0.506 nan 8.250 nan 0.000 0.471 226 K N -0.777 119.599 120.400 -0.040 0.000 2.414 226 K HA 0.203 4.521 4.320 -0.002 0.000 0.272 226 K C 0.839 177.427 176.600 -0.020 0.000 0.993 226 K CA 0.474 56.740 56.287 -0.035 0.000 0.964 226 K CB 0.182 32.665 32.500 -0.029 0.000 0.925 226 K HN 0.669 nan 8.250 nan 0.000 0.487 227 G N 1.828 110.620 108.800 -0.014 0.000 2.399 227 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.216 227 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.216 227 G C -0.689 174.215 174.900 0.007 0.000 1.096 227 G CA 0.189 45.288 45.100 -0.003 0.000 0.650 227 G HN 0.752 nan 8.290 nan 0.000 0.512 228 D N 2.461 122.864 120.400 0.006 0.000 2.390 228 D HA 0.482 5.121 4.640 -0.002 0.000 0.249 228 D C 0.982 177.312 176.300 0.050 0.000 1.144 228 D CA 1.027 55.041 54.000 0.023 0.000 0.880 228 D CB 1.132 41.944 40.800 0.020 0.000 1.182 228 D HN 0.526 nan 8.370 nan 0.000 0.451 229 T N 0.066 114.661 114.554 0.068 0.000 2.889 229 T HA 0.535 4.883 4.350 -0.002 0.000 0.291 229 T C -0.169 174.644 174.700 0.188 0.000 0.995 229 T CA -0.933 61.236 62.100 0.114 0.000 1.092 229 T CB 0.304 69.205 68.868 0.055 0.000 0.954 229 T HN 0.371 nan 8.240 nan 0.000 0.506 230 F N 0.354 120.273 119.950 -0.053 0.000 2.561 230 F HA 0.810 5.336 4.527 -0.002 0.000 0.321 230 F C -0.583 175.165 175.800 -0.087 0.000 1.065 230 F CA -1.038 56.941 58.000 -0.036 0.000 0.934 230 F CB 2.163 41.169 39.000 0.011 0.000 1.215 230 F HN 0.782 nan 8.300 nan 0.000 0.471 231 T N 0.831 115.115 114.554 -0.449 0.000 2.921 231 T HA 0.681 5.030 4.350 -0.002 0.000 0.297 231 T C -1.425 172.989 174.700 -0.476 0.000 1.013 231 T CA -0.754 60.999 62.100 -0.578 0.000 0.990 231 T CB 1.239 69.934 68.868 -0.288 0.000 1.023 231 T HN 0.666 nan 8.240 nan 0.000 0.447 232 V N 3.015 122.599 119.914 -0.551 0.000 2.444 232 V HA 0.555 4.673 4.120 -0.002 0.000 0.294 232 V C -0.313 175.744 176.094 -0.061 0.000 1.022 232 V CA -0.862 61.264 62.300 -0.290 0.000 0.850 232 V CB 1.813 33.420 31.823 -0.360 0.000 0.992 232 V HN 0.898 nan 8.190 nan 0.000 0.426 233 V N 4.119 124.061 119.914 0.047 0.000 2.347 233 V HA 0.326 4.445 4.120 -0.002 0.000 0.280 233 V C 0.123 176.331 176.094 0.190 0.000 1.021 233 V CA -0.419 61.958 62.300 0.128 0.000 0.847 233 V CB 1.487 33.340 31.823 0.049 0.000 0.990 233 V HN 1.034 nan 8.190 nan 0.000 0.444 234 c N 4.840 123.581 118.600 0.235 0.000 2.350 234 c HA 0.683 5.252 4.570 -0.002 0.000 0.348 234 c C 0.696 174.776 174.090 -0.016 0.000 1.260 234 c CA -0.016 56.344 56.329 0.052 0.000 1.966 234 c CB 0.491 42.829 42.510 -0.286 0.000 2.380 234 c HN 0.925 nan 8.230 nan 0.000 0.535 235 T N 7.281 121.817 114.554 -0.031 0.000 2.788 235 T HA 0.515 4.864 4.350 -0.002 0.000 0.296 235 T C -0.545 174.119 174.700 -0.060 0.000 1.009 235 T CA -0.052 62.028 62.100 -0.033 0.000 0.949 235 T CB 0.250 69.106 68.868 -0.021 0.000 0.946 235 T HN 0.484 nan 8.240 nan 0.000 0.453 236 I N 3.619 124.147 120.570 -0.071 0.000 2.354 236 I HA 0.415 4.584 4.170 -0.002 0.000 0.292 236 I C 0.285 176.363 176.117 -0.065 0.000 0.989 236 I CA -0.538 60.720 61.300 -0.071 0.000 1.188 236 I CB 1.199 39.158 38.000 -0.068 0.000 1.342 236 I HN 0.341 nan 8.210 nan 0.000 0.457 237 K N 4.229 124.609 120.400 -0.033 0.000 2.345 237 K HA 0.713 5.032 4.320 -0.002 0.000 0.255 237 K C -1.295 175.328 176.600 0.039 0.000 0.934 237 K CA -0.812 55.470 56.287 -0.009 0.000 0.801 237 K CB 2.310 34.804 32.500 -0.010 0.000 1.137 237 K HN 0.565 nan 8.250 nan 0.000 0.424 238 D N -0.066 120.395 120.400 0.102 0.000 2.692 238 D HA 0.076 4.715 4.640 -0.002 0.000 0.290 238 D C 0.280 176.680 176.300 0.166 0.000 1.281 238 D CA -0.598 53.471 54.000 0.115 0.000 0.804 238 D CB 1.466 42.336 40.800 0.117 0.000 1.331 238 D HN 0.176 nan 8.370 nan 0.000 0.432 239 V N -0.825 119.166 119.914 0.128 0.000 3.129 239 V HA 0.287 4.406 4.120 -0.002 0.000 0.259 239 V C 0.696 176.894 176.094 0.173 0.000 1.116 239 V CA 1.492 63.900 62.300 0.180 0.000 1.127 239 V CB -0.811 31.095 31.823 0.138 0.000 0.742 239 V HN 0.494 nan 8.190 nan 0.000 0.474 240 S N -0.049 115.701 115.700 0.083 0.000 2.740 240 S HA 0.478 4.947 4.470 -0.002 0.000 0.300 240 S C 0.710 175.105 174.600 -0.342 0.000 1.147 240 S CA 0.279 58.453 58.200 -0.044 0.000 0.871 240 S CB 1.360 64.545 63.200 -0.025 0.000 1.173 240 S HN 0.596 nan 8.310 nan 0.000 0.510 241 T N -1.659 112.577 114.554 -0.531 0.000 3.081 241 T HA 0.160 4.509 4.350 -0.002 0.000 0.250 241 T C 1.383 175.840 174.700 -0.406 0.000 1.100 241 T CA 0.601 62.121 62.100 -0.966 0.000 1.038 241 T CB -0.563 67.878 68.868 -0.711 0.000 0.962 241 T HN 0.416 nan 8.240 nan 0.000 0.516 242 S N 1.734 117.308 115.700 -0.211 0.000 2.507 242 S HA 0.075 4.544 4.470 -0.002 0.000 0.235 242 S C 1.111 175.680 174.600 -0.051 0.000 0.988 242 S CA 0.407 58.547 58.200 -0.099 0.000 0.944 242 S CB -0.751 62.415 63.200 -0.056 0.000 0.762 242 S HN 0.747 nan 8.310 nan 0.000 0.526 243 V N 1.924 121.821 119.914 -0.028 0.000 2.694 243 V HA 0.209 4.328 4.120 -0.002 0.000 0.306 243 V C 0.221 176.322 176.094 0.012 0.000 1.054 243 V CA -0.577 61.731 62.300 0.012 0.000 1.161 243 V CB 0.223 32.083 31.823 0.062 0.000 0.916 243 V HN 0.182 nan 8.190 nan 0.000 0.490 244 N N 3.376 122.073 118.700 -0.004 0.000 2.457 244 N HA 0.372 5.111 4.740 -0.002 0.000 0.250 244 N C -0.393 175.118 175.510 0.002 0.000 0.982 244 N CA 0.124 53.181 53.050 0.011 0.000 0.941 244 N CB 1.688 40.191 38.487 0.027 0.000 1.120 244 N HN 1.121 nan 8.380 nan 0.000 0.505 245 S N 3.180 118.899 115.700 0.031 0.000 2.568 245 S HA 0.873 5.342 4.470 -0.002 0.000 0.302 245 S C -0.134 174.526 174.600 0.100 0.000 1.082 245 S CA -0.770 57.436 58.200 0.011 0.000 1.009 245 S CB 1.624 64.810 63.200 -0.022 0.000 1.069 245 S HN 0.586 nan 8.310 nan 0.000 0.500 246 M N 0.331 119.978 119.600 0.078 0.000 2.643 246 M HA 0.541 5.020 4.480 -0.002 0.000 0.276 246 M C -2.410 173.917 176.300 0.045 0.000 1.200 246 M CA -0.783 54.628 55.300 0.185 0.000 0.863 246 M CB 1.185 34.041 32.600 0.427 0.000 1.711 246 M HN 0.741 nan 8.290 nan 0.000 0.492 247 W N 2.173 123.475 121.300 0.002 0.000 2.469 247 W HA 0.695 5.353 4.660 -0.002 0.000 0.320 247 W C -1.210 175.275 176.519 -0.056 0.000 1.086 247 W CA -0.771 56.568 57.345 -0.010 0.000 1.211 247 W CB 1.661 31.091 29.460 -0.050 0.000 1.298 247 W HN 0.382 nan 8.180 nan 0.000 0.525 248 L N 3.155 124.693 121.223 0.525 0.000 2.333 248 L HA 0.475 4.814 4.340 -0.002 0.000 0.269 248 L C -0.373 176.679 176.870 0.304 0.000 1.010 248 L CA -1.312 53.712 54.840 0.307 0.000 0.818 248 L CB 1.744 43.936 42.059 0.221 0.000 1.306 248 L HN 0.412 nan 8.230 nan 0.000 0.430 249 K N 3.417 123.887 120.400 0.117 0.000 2.592 249 K HA 0.432 4.751 4.320 -0.002 0.000 0.212 249 K C -0.761 175.753 176.600 -0.144 0.000 1.013 249 K CA -0.361 55.861 56.287 -0.110 0.000 1.034 249 K CB 0.612 33.106 32.500 -0.010 0.000 1.292 249 K HN 0.688 nan 8.250 nan 0.000 0.521 250 M N 2.539 122.033 119.600 -0.176 0.000 2.111 250 M HA 0.304 4.783 4.480 -0.002 0.000 0.351 250 M C -0.894 175.316 176.300 -0.149 0.000 1.214 250 M CA -0.030 55.202 55.300 -0.115 0.000 1.120 250 M CB 0.587 33.153 32.600 -0.056 0.000 1.443 250 M HN 0.374 nan 8.290 nan 0.000 0.429 251 N N 2.335 120.961 118.700 -0.123 0.000 2.909 251 N HA 0.235 4.974 4.740 -0.002 0.000 0.243 251 N C -1.096 174.374 175.510 -0.066 0.000 1.018 251 N CA -0.052 52.933 53.050 -0.109 0.000 1.068 251 N CB -0.051 38.364 38.487 -0.120 0.000 1.651 251 N HN 0.478 nan 8.380 nan 0.000 0.509 252 P HA 0.109 nan 4.420 nan 0.000 0.220 252 P C -0.510 176.773 177.300 -0.029 0.000 1.154 252 P CA 0.765 63.844 63.100 -0.034 0.000 0.837 252 P CB 0.801 32.485 31.700 -0.026 0.000 0.815 253 Q N -1.412 118.371 119.800 -0.029 0.000 2.527 253 Q HA 0.284 4.623 4.340 -0.002 0.000 0.280 253 Q C -3.035 172.954 176.000 -0.019 0.000 0.977 253 Q CA -2.115 53.675 55.803 -0.022 0.000 0.837 253 Q CB 1.873 30.603 28.738 -0.013 0.000 1.454 253 Q HN -0.254 nan 8.270 nan 0.000 0.387 254 P HA 0.014 nan 4.420 nan 0.000 0.257 254 P C -1.267 176.052 177.300 0.031 0.000 1.227 254 P CA 0.485 63.586 63.100 0.001 0.000 0.981 254 P CB 0.345 32.037 31.700 -0.013 0.000 1.044 255 Q N 1.835 121.661 119.800 0.043 0.000 2.214 255 Q HA 0.320 4.658 4.340 -0.002 0.000 0.251 255 Q C -0.174 175.914 176.000 0.146 0.000 0.936 255 Q CA -0.228 55.624 55.803 0.082 0.000 0.894 255 Q CB 0.757 29.529 28.738 0.057 0.000 1.252 255 Q HN 0.438 nan 8.270 nan 0.000 0.448 256 H N 1.976 121.097 119.070 0.086 0.000 2.457 256 H HA 0.459 5.014 4.556 -0.002 0.000 0.335 256 H C -1.301 174.104 175.328 0.127 0.000 1.115 256 H CA -0.787 55.336 56.048 0.125 0.000 1.219 256 H CB 1.082 30.910 29.762 0.109 0.000 1.471 256 H HN 0.564 nan 8.280 nan 0.000 0.491 257 I N 3.884 124.346 120.570 -0.180 0.000 2.412 257 I HA 0.342 4.511 4.170 -0.002 0.000 0.296 257 I C 0.526 176.656 176.117 0.022 0.000 0.987 257 I CA -0.311 60.992 61.300 0.004 0.000 1.180 257 I CB 1.319 39.327 38.000 0.013 0.000 1.340 257 I HN 0.682 nan 8.210 nan 0.000 0.455 258 A N 5.781 128.704 122.820 0.172 0.000 2.195 258 A HA 0.139 4.458 4.320 -0.002 0.000 0.210 258 A C 0.795 178.444 177.584 0.108 0.000 1.165 258 A CA 0.266 52.427 52.037 0.207 0.000 0.806 258 A CB -0.237 18.875 19.000 0.187 0.000 0.847 258 A HN 0.674 nan 8.150 nan 0.000 0.482 259 Q N 1.079 120.908 119.800 0.049 0.000 3.026 259 Q HA 0.307 4.646 4.340 -0.002 0.000 0.258 259 Q C -1.097 174.876 176.000 -0.044 0.000 1.388 259 Q CA 0.298 56.102 55.803 0.003 0.000 1.000 259 Q CB -0.055 28.678 28.738 -0.008 0.000 1.634 259 Q HN 0.247 nan 8.270 nan 0.000 0.571 260 V N 1.938 121.818 119.914 -0.057 0.000 2.709 260 V HA 0.339 4.458 4.120 -0.002 0.000 0.308 260 V C -0.070 175.854 176.094 -0.283 0.000 1.062 260 V CA -1.109 61.115 62.300 -0.127 0.000 0.901 260 V CB 2.476 34.270 31.823 -0.048 0.000 1.003 260 V HN 0.242 nan 8.190 nan 0.000 0.425 261 K N 3.556 123.824 120.400 -0.221 0.000 2.234 261 K HA 0.455 4.774 4.320 -0.002 0.000 0.282 261 K C -0.469 175.973 176.600 -0.263 0.000 1.039 261 K CA -0.398 55.770 56.287 -0.198 0.000 0.928 261 K CB 0.650 33.099 32.500 -0.085 0.000 1.039 261 K HN 0.654 nan 8.250 nan 0.000 0.470 262 H N 2.024 121.099 119.070 0.008 0.000 2.473 262 H HA 0.342 4.897 4.556 -0.002 0.000 0.327 262 H C -0.430 174.849 175.328 -0.081 0.000 1.105 262 H CA -0.471 55.566 56.048 -0.018 0.000 1.280 262 H CB 1.186 30.939 29.762 -0.014 0.000 1.450 262 H HN 0.524 nan 8.280 nan 0.000 0.492 263 N N 0.627 119.325 118.700 -0.004 0.000 2.425 263 N HA 0.269 5.008 4.740 -0.002 0.000 0.289 263 N C -1.313 173.951 175.510 -0.409 0.000 1.074 263 N CA -0.553 52.355 53.050 -0.237 0.000 0.905 263 N CB 2.067 40.506 38.487 -0.080 0.000 1.586 263 N HN 0.564 nan 8.380 nan 0.000 0.490 264 S N 0.325 115.561 115.700 -0.774 0.000 2.549 264 S HA 0.811 5.280 4.470 -0.002 0.000 0.280 264 S C -1.695 172.325 174.600 -0.968 0.000 1.109 264 S CA -0.915 56.858 58.200 -0.711 0.000 0.905 264 S CB 1.349 64.412 63.200 -0.230 0.000 1.081 264 S HN 0.563 nan 8.310 nan 0.000 0.477 265 W N -0.040 121.115 121.300 -0.242 0.000 3.167 265 W HA 0.462 5.122 4.660 -0.000 0.000 0.324 265 W C -0.788 175.633 176.519 -0.163 0.000 1.230 265 W CA -0.754 56.515 57.345 -0.126 0.000 1.184 265 W CB 0.708 30.116 29.460 -0.087 0.000 1.414 265 W HN 0.639 nan 8.180 nan 0.000 0.551 266 H N 3.420 122.658 119.070 0.280 0.000 2.685 266 H HA 0.296 4.851 4.556 -0.003 0.000 0.286 266 H C 1.062 176.475 175.328 0.142 0.000 1.102 266 H CA -0.247 55.927 56.048 0.211 0.000 1.254 266 H CB 1.065 30.921 29.762 0.156 0.000 1.397 266 H HN 0.284 nan 8.280 nan 0.000 0.473 267 R N 1.838 122.453 120.500 0.191 0.000 2.090 267 R HA 0.083 4.422 4.340 -0.002 0.000 0.228 267 R C 1.132 177.488 176.300 0.093 0.000 1.110 267 R CA 0.516 56.678 56.100 0.104 0.000 0.973 267 R CB 0.309 30.636 30.300 0.045 0.000 0.869 267 R HN 0.639 nan 8.270 nan 0.000 0.440 268 G N -0.811 108.055 108.800 0.110 0.000 2.682 268 G HA2 0.167 4.126 3.960 -0.002 0.000 0.303 268 G HA3 0.167 4.126 3.960 -0.002 0.000 0.303 268 G C -0.519 174.391 174.900 0.017 0.000 1.341 268 G CA -0.451 44.689 45.100 0.067 0.000 0.784 268 G HN -0.194 nan 8.290 nan 0.000 0.497 269 D N -0.542 119.829 120.400 -0.047 0.000 2.106 269 D HA -0.065 4.573 4.640 -0.002 0.000 0.191 269 D C 0.841 176.750 176.300 -0.653 0.000 0.997 269 D CA 1.643 55.442 54.000 -0.335 0.000 0.834 269 D CB -0.062 40.605 40.800 -0.221 0.000 0.956 269 D HN 0.190 nan 8.370 nan 0.000 0.448 270 F N -0.479 119.469 119.950 -0.004 0.000 2.818 270 F HA 0.257 4.782 4.527 -0.003 0.000 0.369 270 F C 0.195 176.028 175.800 0.055 0.000 1.327 270 F CA -0.738 57.263 58.000 0.001 0.000 1.211 270 F CB 0.253 39.229 39.000 -0.041 0.000 1.036 270 F HN -0.300 nan 8.300 nan 0.000 0.510 271 N N 1.149 119.960 118.700 0.185 0.000 2.682 271 N HA 0.110 4.849 4.740 -0.002 0.000 0.252 271 N C -1.506 174.123 175.510 0.198 0.000 1.081 271 N CA -0.370 52.779 53.050 0.164 0.000 0.844 271 N CB 0.394 38.947 38.487 0.110 0.000 1.167 271 N HN 0.196 nan 8.380 nan 0.000 0.523 272 Y N 1.539 121.872 120.300 0.056 0.000 2.334 272 Y HA 0.524 5.073 4.550 -0.002 0.000 0.328 272 Y C -0.323 175.579 175.900 0.003 0.000 1.130 272 Y CA -0.750 57.336 58.100 -0.024 0.000 1.163 272 Y CB 1.018 39.441 38.460 -0.063 0.000 1.207 272 Y HN 0.448 nan 8.280 nan 0.000 0.471 273 E N 6.329 126.123 120.200 -0.677 0.000 2.275 273 E HA 0.384 4.732 4.350 -0.002 0.000 0.270 273 E C -1.735 174.525 176.600 -0.566 0.000 0.882 273 E CA -0.952 55.186 56.400 -0.436 0.000 0.758 273 E CB 1.335 30.976 29.700 -0.098 0.000 1.195 273 E HN 0.781 nan 8.360 nan 0.000 0.419 274 R N 3.711 123.983 120.500 -0.381 0.000 2.561 274 R HA 0.280 4.619 4.340 -0.002 0.000 0.297 274 R C -1.208 175.070 176.300 -0.037 0.000 0.969 274 R CA -0.519 55.447 56.100 -0.224 0.000 0.879 274 R CB 1.822 32.024 30.300 -0.163 0.000 1.178 274 R HN 0.619 nan 8.270 nan 0.000 0.445 275 Q N 2.410 122.241 119.800 0.052 0.000 2.394 275 Q HA 0.158 4.497 4.340 -0.002 0.000 0.259 275 Q C -1.212 174.833 176.000 0.075 0.000 1.021 275 Q CA -0.553 55.301 55.803 0.086 0.000 0.805 275 Q CB 1.922 30.765 28.738 0.175 0.000 1.226 275 Q HN 0.335 nan 8.270 nan 0.000 0.476 276 E N 1.681 121.913 120.200 0.055 0.000 2.105 276 E HA 0.155 4.503 4.350 -0.002 0.000 0.285 276 E C -1.026 175.727 176.600 0.255 0.000 1.055 276 E CA 0.117 56.569 56.400 0.088 0.000 0.843 276 E CB 0.915 30.578 29.700 -0.062 0.000 1.067 276 E HN 0.266 nan 8.360 nan 0.000 0.398 277 T N 4.861 119.505 114.554 0.150 0.000 2.770 277 T HA 0.301 4.650 4.350 -0.002 0.000 0.297 277 T C -0.740 173.933 174.700 -0.044 0.000 0.997 277 T CA -0.610 61.537 62.100 0.079 0.000 0.949 277 T CB 0.222 69.082 68.868 -0.014 0.000 0.941 277 T HN 0.246 nan 8.240 nan 0.000 0.457 278 L N 4.875 125.950 121.223 -0.246 0.000 2.265 278 L HA 0.570 4.909 4.340 -0.002 0.000 0.288 278 L C -0.285 176.217 176.870 -0.614 0.000 1.058 278 L CA 0.349 54.834 54.840 -0.591 0.000 0.809 278 L CB 0.636 41.909 42.059 -1.310 0.000 1.179 278 L HN 0.527 nan 8.230 nan 0.000 0.429 279 T N 6.821 121.119 114.554 -0.427 0.000 2.841 279 T HA 0.594 4.943 4.350 -0.002 0.000 0.285 279 T C -0.457 174.108 174.700 -0.225 0.000 0.991 279 T CA -0.277 61.599 62.100 -0.373 0.000 0.966 279 T CB 1.074 69.810 68.868 -0.220 0.000 0.962 279 T HN 0.389 nan 8.240 nan 0.000 0.438 280 I N 3.595 124.080 120.570 -0.142 0.000 2.439 280 I HA 0.295 4.464 4.170 -0.002 0.000 0.285 280 I C 0.517 176.685 176.117 0.085 0.000 1.021 280 I CA -0.790 60.542 61.300 0.053 0.000 1.091 280 I CB 1.905 40.059 38.000 0.257 0.000 1.242 280 I HN 0.676 nan 8.210 nan 0.000 0.439 281 S N 3.656 119.379 115.700 0.038 0.000 2.523 281 S HA 0.358 4.827 4.470 -0.002 0.000 0.275 281 S C 0.283 174.904 174.600 0.036 0.000 1.281 281 S CA -0.397 57.822 58.200 0.032 0.000 1.050 281 S CB 1.253 64.460 63.200 0.012 0.000 0.937 281 S HN 0.650 nan 8.310 nan 0.000 0.492 282 S N 0.981 116.701 115.700 0.033 0.000 3.488 282 S HA -0.054 4.415 4.470 -0.002 0.000 0.492 282 S C 0.427 175.035 174.600 0.013 0.000 0.779 282 S CA 0.139 58.351 58.200 0.019 0.000 1.378 282 S CB -1.859 61.348 63.200 0.012 0.000 0.924 282 S HN 1.582 nan 8.310 nan 0.000 0.719 283 A N 3.709 126.530 122.820 0.002 0.000 2.466 283 A HA 0.631 4.950 4.320 -0.002 0.000 0.238 283 A C 0.759 178.319 177.584 -0.039 0.000 1.074 283 A CA 0.291 52.306 52.037 -0.038 0.000 0.774 283 A CB 0.450 19.386 19.000 -0.106 0.000 1.015 283 A HN 0.750 nan 8.150 nan 0.000 0.498 284 R N 0.351 120.824 120.500 -0.044 0.000 3.003 284 R HA 0.466 4.804 4.340 -0.002 0.000 0.251 284 R C 0.629 176.902 176.300 -0.045 0.000 1.265 284 R CA -0.847 55.232 56.100 -0.035 0.000 1.026 284 R CB 0.875 31.164 30.300 -0.017 0.000 1.307 284 R HN 0.349 nan 8.270 nan 0.000 0.475 285 V N 0.799 120.692 119.914 -0.035 0.000 2.719 285 V HA -0.173 3.946 4.120 -0.002 0.000 0.252 285 V C 1.688 177.762 176.094 -0.035 0.000 1.065 285 V CA 1.761 64.038 62.300 -0.038 0.000 1.086 285 V CB -0.448 31.357 31.823 -0.030 0.000 0.700 285 V HN 0.748 nan 8.190 nan 0.000 0.467 286 D N 0.535 120.920 120.400 -0.024 0.000 2.144 286 D HA -0.130 4.509 4.640 -0.002 0.000 0.200 286 D C 0.369 176.662 176.300 -0.011 0.000 0.978 286 D CA 0.903 54.893 54.000 -0.016 0.000 0.833 286 D CB -0.016 40.781 40.800 -0.005 0.000 0.961 286 D HN 0.363 nan 8.370 nan 0.000 0.470 287 D N 0.832 121.229 120.400 -0.004 0.000 2.558 287 D HA 0.157 4.796 4.640 -0.002 0.000 0.221 287 D C -0.475 175.826 176.300 0.001 0.000 1.143 287 D CA 0.094 54.113 54.000 0.031 0.000 1.010 287 D CB 0.289 41.105 40.800 0.027 0.000 1.068 287 D HN 0.031 nan 8.370 nan 0.000 0.511 288 S N -0.523 115.172 115.700 -0.009 0.000 2.535 288 S HA 0.851 5.320 4.470 -0.002 0.000 0.272 288 S C 0.067 174.598 174.600 -0.114 0.000 1.149 288 S CA -0.442 57.731 58.200 -0.044 0.000 0.888 288 S CB 2.554 65.710 63.200 -0.073 0.000 1.110 288 S HN 0.488 nan 8.310 nan 0.000 0.463 289 G N 0.295 109.026 108.800 -0.115 0.000 2.291 289 G HA2 0.313 4.272 3.960 -0.002 0.000 0.249 289 G HA3 0.313 4.272 3.960 -0.002 0.000 0.249 289 G C -1.748 173.028 174.900 -0.206 0.000 1.340 289 G CA -0.158 44.826 45.100 -0.194 0.000 1.017 289 G HN 1.524 nan 8.290 nan 0.000 0.470 290 V N 0.918 120.673 119.914 -0.265 0.000 2.394 290 V HA 0.685 4.804 4.120 -0.002 0.000 0.282 290 V C -0.676 175.256 176.094 -0.270 0.000 1.031 290 V CA -0.287 61.938 62.300 -0.126 0.000 0.881 290 V CB 0.887 32.689 31.823 -0.035 0.000 0.982 290 V HN 0.511 nan 8.190 nan 0.000 0.451 291 F N 4.463 124.487 119.950 0.123 0.000 2.458 291 F HA 0.655 5.181 4.527 -0.002 0.000 0.336 291 F C 0.174 176.196 175.800 0.369 0.000 1.114 291 F CA -0.506 57.613 58.000 0.198 0.000 0.987 291 F CB 1.783 40.833 39.000 0.082 0.000 1.130 291 F HN 0.359 nan 8.300 nan 0.000 0.458 292 M N 4.101 124.028 119.600 0.544 0.000 2.456 292 M HA 0.501 4.979 4.480 -0.002 0.000 0.324 292 M C -1.553 174.963 176.300 0.361 0.000 1.124 292 M CA -0.511 55.039 55.300 0.417 0.000 0.959 292 M CB 1.492 34.229 32.600 0.229 0.000 1.692 292 M HN 0.772 nan 8.290 nan 0.000 0.444 293 c N 5.995 124.591 118.600 -0.006 0.000 2.239 293 c HA 0.501 5.069 4.570 -0.002 0.000 0.323 293 c C -1.055 172.965 174.090 -0.117 0.000 1.205 293 c CA -0.384 55.645 56.329 -0.501 0.000 1.584 293 c CB -0.584 41.349 42.510 -0.962 0.000 2.201 293 c HN 0.834 nan 8.230 nan 0.000 0.475 294 Y N 4.580 124.791 120.300 -0.148 0.000 2.387 294 Y HA 0.692 5.241 4.550 -0.001 0.000 0.336 294 Y C -0.081 175.784 175.900 -0.057 0.000 1.067 294 Y CA -0.381 57.686 58.100 -0.054 0.000 1.114 294 Y CB 1.465 39.935 38.460 0.017 0.000 1.208 294 Y HN 0.880 nan 8.280 nan 0.000 0.458 295 A N 5.736 128.164 122.820 -0.653 0.000 2.456 295 A HA 0.488 4.807 4.320 -0.002 0.000 0.288 295 A C -1.858 175.352 177.584 -0.623 0.000 1.042 295 A CA -0.905 50.852 52.037 -0.466 0.000 0.738 295 A CB 0.678 19.535 19.000 -0.238 0.000 1.266 295 A HN 0.779 nan 8.150 nan 0.000 0.407 296 N N 2.451 120.878 118.700 -0.455 0.000 2.269 296 N HA 0.416 5.154 4.740 -0.002 0.000 0.304 296 N C -1.000 174.458 175.510 -0.086 0.000 1.072 296 N CA -0.653 52.226 53.050 -0.285 0.000 0.802 296 N CB 1.278 39.646 38.487 -0.198 0.000 1.348 296 N HN 0.425 nan 8.380 nan 0.000 0.484 297 N N -0.699 117.988 118.700 -0.022 0.000 2.593 297 N HA 0.297 5.036 4.740 -0.002 0.000 0.304 297 N C 0.803 176.350 175.510 0.061 0.000 1.296 297 N CA 0.016 53.089 53.050 0.038 0.000 0.950 297 N CB 0.711 39.254 38.487 0.093 0.000 1.127 297 N HN 0.771 nan 8.380 nan 0.000 0.587 298 T N -3.017 111.591 114.554 0.090 0.000 3.107 298 T HA 0.122 4.471 4.350 -0.002 0.000 0.249 298 T C 1.302 176.080 174.700 0.130 0.000 1.096 298 T CA 0.227 62.377 62.100 0.083 0.000 1.012 298 T CB -0.214 68.697 68.868 0.071 0.000 0.977 298 T HN 0.359 nan 8.240 nan 0.000 0.527 299 F N 1.817 121.762 119.950 -0.008 0.000 2.394 299 F HA 0.652 5.178 4.527 -0.001 0.000 0.269 299 F C 1.397 177.195 175.800 -0.003 0.000 1.012 299 F CA 0.671 58.667 58.000 -0.007 0.000 1.138 299 F CB 0.005 38.998 39.000 -0.012 0.000 1.140 299 F HN 0.290 nan 8.300 nan 0.000 0.623 300 G N -0.813 108.094 108.800 0.179 0.000 3.247 300 G HA2 0.525 4.484 3.960 -0.002 0.000 0.199 300 G HA3 0.525 4.484 3.960 -0.002 0.000 0.199 300 G C -1.509 173.415 174.900 0.040 0.000 1.172 300 G CA -0.044 45.083 45.100 0.045 0.000 0.844 300 G HN 0.602 nan 8.290 nan 0.000 0.619 301 S N -2.114 113.599 115.700 0.022 0.000 2.565 301 S HA 0.837 5.306 4.470 -0.002 0.000 0.269 301 S C -0.750 173.822 174.600 -0.046 0.000 1.153 301 S CA 0.064 58.218 58.200 -0.077 0.000 0.835 301 S CB 1.462 64.641 63.200 -0.035 0.000 1.122 301 S HN 2.159 nan 8.310 nan 0.000 0.462 302 A N 1.271 124.006 122.820 -0.141 0.000 2.566 302 A HA 0.963 5.282 4.320 -0.002 0.000 0.292 302 A C -1.465 176.101 177.584 -0.030 0.000 1.112 302 A CA -0.841 51.167 52.037 -0.047 0.000 0.707 302 A CB 1.435 20.407 19.000 -0.048 0.000 1.302 302 A HN 1.470 nan 8.150 nan 0.000 0.409 303 N N -0.572 118.153 118.700 0.042 0.000 2.555 303 N HA 0.488 5.227 4.740 -0.002 0.000 0.265 303 N C -2.086 173.463 175.510 0.065 0.000 1.135 303 N CA -0.372 52.728 53.050 0.084 0.000 0.925 303 N CB 1.567 40.178 38.487 0.206 0.000 1.662 303 N HN 0.512 nan 8.380 nan 0.000 0.489 304 V N 0.580 120.528 119.914 0.057 0.000 2.686 304 V HA 0.641 4.760 4.120 -0.002 0.000 0.306 304 V C -0.201 175.977 176.094 0.141 0.000 1.065 304 V CA -0.561 61.786 62.300 0.079 0.000 0.894 304 V CB 1.856 33.711 31.823 0.053 0.000 1.004 304 V HN 0.939 nan 8.190 nan 0.000 0.424 305 T N 0.165 114.816 114.554 0.161 0.000 2.855 305 T HA 0.716 5.065 4.350 -0.002 0.000 0.281 305 T C -0.357 174.485 174.700 0.236 0.000 1.007 305 T CA -0.667 61.565 62.100 0.218 0.000 1.009 305 T CB 1.849 70.815 68.868 0.162 0.000 0.983 305 T HN 0.652 nan 8.240 nan 0.000 0.455 306 T N 1.260 116.004 114.554 0.317 0.000 2.893 306 T HA 0.627 4.976 4.350 -0.002 0.000 0.291 306 T C -0.752 174.130 174.700 0.302 0.000 1.028 306 T CA -0.466 61.816 62.100 0.303 0.000 0.995 306 T CB 1.455 70.536 68.868 0.354 0.000 1.051 306 T HN 0.813 nan 8.240 nan 0.000 0.470 307 T N 4.204 118.898 114.554 0.233 0.000 2.824 307 T HA 0.709 5.058 4.350 -0.002 0.000 0.280 307 T C -1.071 173.688 174.700 0.098 0.000 0.995 307 T CA -0.599 61.599 62.100 0.163 0.000 1.009 307 T CB 1.226 70.149 68.868 0.091 0.000 0.955 307 T HN 0.503 nan 8.240 nan 0.000 0.452 308 L N 2.905 124.163 121.223 0.059 0.000 2.422 308 L HA 0.695 5.034 4.340 -0.002 0.000 0.264 308 L C -1.437 175.368 176.870 -0.108 0.000 0.984 308 L CA -0.593 54.167 54.840 -0.133 0.000 0.819 308 L CB 1.672 43.624 42.059 -0.178 0.000 1.330 308 L HN 0.717 nan 8.230 nan 0.000 0.410 309 K N 4.541 124.839 120.400 -0.169 0.000 2.716 309 K HA 0.717 5.036 4.320 -0.002 0.000 0.249 309 K C -1.818 174.700 176.600 -0.137 0.000 1.004 309 K CA -0.685 55.530 56.287 -0.121 0.000 0.968 309 K CB 1.626 34.078 32.500 -0.080 0.000 1.214 309 K HN 0.362 nan 8.250 nan 0.000 0.476 310 V N 0.000 119.830 119.914 -0.140 0.000 2.409 310 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 310 V CA 0.000 62.224 62.300 -0.127 0.000 1.235 310 V CB 0.000 31.717 31.823 -0.177 0.000 1.184 310 V HN 0.000 nan 8.190 nan 0.000 0.556