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 1szr_1_A DATA FIRST_RESID 37 DATA SEQUENCE GDPFFVADLG DIVRKHETWK KCLPRVTPFY AVKCNDDWRV LGTLAALGTG DATA SEQUENCE FDCASNTEIQ RVRGIGVPPE KIIYANPCKQ ISHIRYARDS GVDVMTFDCV DATA SEQUENCE DELEKVAKTH PKAKMVLRIS TXXXXXXXXX XXXXGAKVED CRFILEQAKK DATA SEQUENCE LNIDVTGVSF HVGSGSTDAS TFAQAISDSR FVFDMGTELG FNMHILDIGG DATA SEQUENCE GFPGTRDAPL KFEEIAGVIN NALEKHFPPD LKLTIVAEPG RYYVASAFTL DATA SEQUENCE AVNVIAKAVT XXXXXXXXXX XXXXXQSFMY YVNDGVYGSF NCILYDHAVV DATA SEQUENCE RPLPQREPIP NEKLYPSSVW GPTCDGLDQI VERYYLPEMQ VGEWLLFEDM DATA SEQUENCE GAYTVVGTSS FNGFQSPTIY YVV 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 37 G HA2 0.000 nan 3.960 nan 0.000 0.244 37 G HA3 0.000 3.991 3.960 0.052 0.000 0.244 37 G C 0.000 175.007 174.900 0.178 0.000 0.946 37 G CA 0.000 45.199 45.100 0.165 0.000 0.502 38 D N 1.864 122.446 120.400 0.304 0.000 2.362 38 D HA 0.360 5.031 4.640 0.052 0.000 0.242 38 D C -1.683 174.916 176.300 0.499 0.000 1.132 38 D CA -0.759 53.424 54.000 0.306 0.000 0.907 38 D CB 1.690 42.649 40.800 0.264 0.000 1.195 38 D HN 0.196 nan 8.370 nan 0.000 0.429 39 P HA 0.253 nan 4.420 nan 0.000 0.274 39 P C -0.841 176.697 177.300 0.397 0.000 1.231 39 P CA -0.333 62.979 63.100 0.354 0.000 0.790 39 P CB 0.393 32.176 31.700 0.138 0.000 0.951 40 F N -0.957 119.060 119.950 0.111 0.000 2.654 40 F HA 0.641 5.199 4.527 0.052 0.000 0.308 40 F C -1.573 174.211 175.800 -0.027 0.000 1.108 40 F CA -1.476 56.585 58.000 0.102 0.000 0.957 40 F CB 0.870 40.025 39.000 0.259 0.000 1.309 40 F HN 0.036 nan 8.300 nan 0.000 0.446 41 F N 1.557 121.666 119.950 0.264 0.000 2.399 41 F HA 0.676 5.233 4.527 0.050 0.000 0.334 41 F C -0.243 175.665 175.800 0.180 0.000 1.097 41 F CA -1.092 56.997 58.000 0.149 0.000 1.076 41 F CB 2.058 41.185 39.000 0.212 0.000 1.162 41 F HN 0.325 nan 8.300 nan 0.000 0.495 42 V N 3.198 123.265 119.914 0.256 0.000 2.350 42 V HA 0.581 4.732 4.120 0.052 0.000 0.285 42 V C -0.343 175.661 176.094 -0.150 0.000 1.014 42 V CA -0.806 61.545 62.300 0.086 0.000 0.831 42 V CB 1.210 33.085 31.823 0.087 0.000 1.000 42 V HN 0.823 nan 8.190 nan 0.000 0.433 43 A N 3.266 125.841 122.820 -0.408 0.000 2.249 43 A HA 0.591 4.943 4.320 0.052 0.000 0.314 43 A C -0.333 177.039 177.584 -0.354 0.000 1.290 43 A CA -0.420 51.136 52.037 -0.801 0.000 0.893 43 A CB 0.532 18.731 19.000 -1.335 0.000 1.165 43 A HN 0.754 nan 8.150 nan 0.000 0.530 44 D N 3.160 123.400 120.400 -0.266 0.000 2.393 44 D HA 0.296 4.967 4.640 0.052 0.000 0.232 44 D C 0.916 177.146 176.300 -0.118 0.000 1.192 44 D CA -0.160 53.761 54.000 -0.131 0.000 0.882 44 D CB 0.404 41.155 40.800 -0.081 0.000 1.038 44 D HN 0.451 nan 8.370 nan 0.000 0.499 45 L N 2.717 123.880 121.223 -0.100 0.000 2.217 45 L HA 0.064 4.435 4.340 0.052 0.000 0.211 45 L C 2.345 179.168 176.870 -0.078 0.000 1.107 45 L CA 0.827 55.605 54.840 -0.103 0.000 0.783 45 L CB -0.122 41.857 42.059 -0.134 0.000 0.919 45 L HN 0.476 nan 8.230 nan 0.000 0.442 46 G N -0.280 108.484 108.800 -0.061 0.000 2.471 46 G HA2 -0.290 3.701 3.960 0.052 0.000 0.219 46 G HA3 -0.290 3.701 3.960 0.052 0.000 0.219 46 G C 1.149 176.031 174.900 -0.030 0.000 1.125 46 G CA 0.857 45.933 45.100 -0.041 0.000 0.775 46 G HN 0.384 nan 8.290 nan 0.000 0.548 47 D N 0.252 120.630 120.400 -0.037 0.000 2.144 47 D HA -0.043 4.629 4.640 0.052 0.000 0.200 47 D C 2.433 178.717 176.300 -0.027 0.000 0.978 47 D CA 0.505 54.486 54.000 -0.033 0.000 0.833 47 D CB -0.111 40.668 40.800 -0.035 0.000 0.961 47 D HN 0.364 nan 8.370 nan 0.000 0.470 48 I N -0.247 120.312 120.570 -0.019 0.000 2.315 48 I HA -0.199 4.002 4.170 0.052 0.000 0.248 48 I C 2.189 178.347 176.117 0.068 0.000 1.117 48 I CA 0.402 61.715 61.300 0.021 0.000 1.404 48 I CB -0.165 37.811 38.000 -0.039 0.000 1.071 48 I HN 0.018 nan 8.210 nan 0.000 0.419 49 V N 0.979 120.907 119.914 0.024 0.000 2.295 49 V HA -0.252 3.899 4.120 0.052 0.000 0.246 49 V C 2.578 178.733 176.094 0.103 0.000 1.049 49 V CA 1.816 64.151 62.300 0.058 0.000 1.024 49 V CB -0.746 31.085 31.823 0.014 0.000 0.648 49 V HN 0.375 nan 8.190 nan 0.000 0.447 50 R N -0.118 120.412 120.500 0.051 0.000 2.096 50 R HA -0.107 4.264 4.340 0.052 0.000 0.235 50 R C 2.421 178.746 176.300 0.043 0.000 1.127 50 R CA 0.944 57.069 56.100 0.040 0.000 0.968 50 R CB -0.268 30.036 30.300 0.006 0.000 0.861 50 R HN 0.394 nan 8.270 nan 0.000 0.440 51 K N -0.139 120.261 120.400 -0.001 0.000 2.097 51 K HA -0.180 4.171 4.320 0.052 0.000 0.206 51 K C 1.903 178.594 176.600 0.152 0.000 1.049 51 K CA 1.447 57.666 56.287 -0.113 0.000 0.933 51 K CB -0.406 31.854 32.500 -0.399 0.000 0.717 51 K HN 0.298 nan 8.250 nan 0.000 0.442 52 H N 1.367 120.557 119.070 0.199 0.000 2.395 52 H HA -0.006 4.582 4.556 0.052 0.000 0.299 52 H C 1.699 177.167 175.328 0.233 0.000 1.070 52 H CA 1.663 57.898 56.048 0.311 0.000 1.356 52 H CB 0.267 30.178 29.762 0.249 0.000 1.401 52 H HN 0.285 nan 8.280 nan 0.000 0.524 53 E N -0.901 119.387 120.200 0.145 0.000 2.051 53 E HA -0.139 4.242 4.350 0.052 0.000 0.192 53 E C 2.005 178.649 176.600 0.072 0.000 0.991 53 E CA 1.675 58.116 56.400 0.069 0.000 0.799 53 E CB -0.002 29.743 29.700 0.075 0.000 0.748 53 E HN 0.436 nan 8.360 nan 0.000 0.449 54 T N 0.745 115.372 114.554 0.121 0.000 2.833 54 T HA -0.167 4.214 4.350 0.052 0.000 0.269 54 T C 1.171 176.009 174.700 0.231 0.000 1.054 54 T CA 0.787 62.987 62.100 0.167 0.000 1.135 54 T CB -0.202 68.778 68.868 0.187 0.000 0.869 54 T HN 0.391 nan 8.240 nan 0.000 0.466 55 W N 2.411 123.714 121.300 0.006 0.000 2.378 55 W HA -0.054 4.638 4.660 0.052 0.000 0.313 55 W C 1.783 178.241 176.519 -0.102 0.000 1.197 55 W CA 1.033 58.329 57.345 -0.083 0.000 1.304 55 W CB -0.318 28.994 29.460 -0.247 0.000 1.148 55 W HN 0.207 nan 8.180 nan 0.000 0.494 56 K N 0.307 120.761 120.400 0.091 0.000 2.211 56 K HA -0.233 4.118 4.320 0.052 0.000 0.204 56 K C 2.112 178.685 176.600 -0.045 0.000 1.047 56 K CA 1.732 58.020 56.287 0.002 0.000 0.935 56 K CB -0.280 32.182 32.500 -0.063 0.000 0.728 56 K HN 0.127 nan 8.250 nan 0.000 0.452 57 K N 0.549 120.929 120.400 -0.034 0.000 2.044 57 K HA -0.069 4.282 4.320 0.052 0.000 0.204 57 K C 1.931 178.469 176.600 -0.104 0.000 1.049 57 K CA 1.252 57.512 56.287 -0.045 0.000 0.945 57 K CB 0.015 32.511 32.500 -0.007 0.000 0.724 57 K HN 0.104 nan 8.250 nan 0.000 0.440 58 C N 0.642 119.855 119.300 -0.144 0.000 2.485 58 C HA 0.208 4.700 4.460 0.052 0.000 0.277 58 C C 1.058 175.805 174.990 -0.406 0.000 1.376 58 C CA -0.049 58.803 59.018 -0.276 0.000 1.759 58 C CB -0.399 27.125 27.740 -0.360 0.000 1.970 58 C HN 0.393 nan 8.230 nan 0.000 0.509 59 L N 0.890 121.828 121.223 -0.475 0.000 2.625 59 L HA 0.220 4.591 4.340 0.052 0.000 0.255 59 L C -1.639 175.050 176.870 -0.301 0.000 1.493 59 L CA -0.851 53.679 54.840 -0.518 0.000 0.796 59 L CB 0.821 42.302 42.059 -0.964 0.000 1.064 59 L HN 0.001 nan 8.230 nan 0.000 0.516 60 P HA -0.132 nan 4.420 nan 0.000 0.220 60 P C 1.180 178.469 177.300 -0.018 0.000 1.148 60 P CA 1.113 64.174 63.100 -0.065 0.000 0.803 60 P CB 0.201 31.869 31.700 -0.052 0.000 0.782 61 R N -0.476 120.002 120.500 -0.037 0.000 2.299 61 R HA 0.138 4.509 4.340 0.052 0.000 0.197 61 R C 0.202 176.527 176.300 0.041 0.000 0.971 61 R CA 0.292 56.395 56.100 0.005 0.000 1.030 61 R CB 0.130 30.425 30.300 -0.009 0.000 0.932 61 R HN 0.128 nan 8.270 nan 0.000 0.477 62 V N 1.809 121.756 119.914 0.054 0.000 2.370 62 V HA 0.153 4.305 4.120 0.052 0.000 0.283 62 V C 0.175 176.479 176.094 0.349 0.000 1.023 62 V CA -0.486 61.911 62.300 0.161 0.000 0.857 62 V CB 1.676 33.562 31.823 0.105 0.000 0.985 62 V HN -0.000 nan 8.190 nan 0.000 0.443 63 T N 8.544 123.275 114.554 0.295 0.000 2.749 63 T HA 0.297 4.678 4.350 0.052 0.000 0.295 63 T C -2.385 172.501 174.700 0.310 0.000 0.936 63 T CA -0.813 61.459 62.100 0.286 0.000 1.060 63 T CB 1.095 70.126 68.868 0.272 0.000 0.904 63 T HN 0.499 nan 8.240 nan 0.000 0.500 64 P HA 0.335 nan 4.420 nan 0.000 0.281 64 P C -1.046 176.175 177.300 -0.131 0.000 1.252 64 P CA -0.543 62.472 63.100 -0.141 0.000 0.778 64 P CB 0.399 31.688 31.700 -0.684 0.000 0.895 65 F N 3.164 123.028 119.950 -0.143 0.000 2.311 65 F HA 0.225 4.783 4.527 0.051 0.000 0.371 65 F C 0.634 176.358 175.800 -0.127 0.000 1.083 65 F CA -0.948 56.961 58.000 -0.151 0.000 1.113 65 F CB 0.291 39.263 39.000 -0.047 0.000 1.349 65 F HN 0.275 nan 8.300 nan 0.000 0.470 66 Y N 3.229 123.332 120.300 -0.328 0.000 2.721 66 Y HA 0.286 4.868 4.550 0.053 0.000 0.329 66 Y C 0.317 176.233 175.900 0.026 0.000 1.211 66 Y CA -0.919 57.051 58.100 -0.218 0.000 1.512 66 Y CB 0.397 38.572 38.460 -0.475 0.000 1.249 66 Y HN 0.631 nan 8.280 nan 0.000 0.549 67 A N 6.995 129.467 122.820 -0.580 0.000 2.544 67 A HA 0.304 4.655 4.320 0.052 0.000 0.301 67 A C 0.923 178.017 177.584 -0.816 0.000 1.368 67 A CA -0.208 51.551 52.037 -0.464 0.000 1.045 67 A CB -0.489 18.389 19.000 -0.203 0.000 1.129 67 A HN 0.888 nan 8.150 nan 0.000 0.540 68 V N 3.903 123.558 119.914 -0.431 0.000 2.469 68 V HA -0.328 3.823 4.120 0.052 0.000 0.251 68 V C 2.694 178.680 176.094 -0.179 0.000 1.064 68 V CA 2.471 64.640 62.300 -0.219 0.000 1.066 68 V CB -0.771 31.056 31.823 0.008 0.000 0.667 68 V HN 1.079 nan 8.190 nan 0.000 0.461 69 K N 0.036 120.345 120.400 -0.152 0.000 2.160 69 K HA -0.276 4.075 4.320 0.052 0.000 0.206 69 K C 2.260 178.764 176.600 -0.160 0.000 1.047 69 K CA 2.045 58.283 56.287 -0.080 0.000 0.930 69 K CB -1.171 31.336 32.500 0.013 0.000 0.720 69 K HN 0.502 nan 8.250 nan 0.000 0.450 70 C N 1.016 120.108 119.300 -0.347 0.000 2.453 70 C HA -0.012 4.479 4.460 0.052 0.000 0.277 70 C C 0.644 175.335 174.990 -0.498 0.000 1.262 70 C CA 1.135 59.686 59.018 -0.779 0.000 1.718 70 C CB -1.229 26.108 27.740 -0.672 0.000 2.031 70 C HN 0.757 nan 8.230 nan 0.000 0.480 71 N N -0.610 117.972 118.700 -0.196 0.000 2.697 71 N HA 0.169 4.940 4.740 0.052 0.000 0.271 71 N C -1.216 174.325 175.510 0.052 0.000 1.149 71 N CA 0.069 53.041 53.050 -0.129 0.000 0.939 71 N CB 0.763 39.137 38.487 -0.189 0.000 1.534 71 N HN 0.420 nan 8.380 nan 0.000 0.556 72 D N 1.844 122.246 120.400 0.003 0.000 2.501 72 D HA 0.009 4.681 4.640 0.052 0.000 0.226 72 D C -0.237 176.111 176.300 0.079 0.000 1.198 72 D CA -0.237 53.801 54.000 0.064 0.000 0.830 72 D CB 0.034 40.848 40.800 0.024 0.000 1.014 72 D HN 0.472 nan 8.370 nan 0.000 0.496 73 D N 1.412 121.852 120.400 0.067 0.000 2.488 73 D HA -0.139 4.532 4.640 0.052 0.000 0.238 73 D C 1.266 177.624 176.300 0.096 0.000 1.138 73 D CA -0.273 53.804 54.000 0.130 0.000 0.873 73 D CB 0.632 41.533 40.800 0.169 0.000 1.183 73 D HN 0.374 nan 8.370 nan 0.000 0.458 74 W N 5.538 126.847 121.300 0.016 0.000 2.436 74 W HA -0.050 4.641 4.660 0.050 0.000 0.284 74 W C 1.338 177.800 176.519 -0.095 0.000 1.225 74 W CA -0.079 57.237 57.345 -0.048 0.000 1.271 74 W CB -0.670 28.756 29.460 -0.056 0.000 1.114 74 W HN 0.428 nan 8.180 nan 0.000 0.559 75 R N 0.826 120.612 120.500 -1.189 0.000 2.148 75 R HA -0.048 4.324 4.340 0.052 0.000 0.223 75 R C 2.381 178.382 176.300 -0.499 0.000 1.088 75 R CA 1.291 56.737 56.100 -1.091 0.000 0.985 75 R CB -0.313 29.061 30.300 -1.543 0.000 0.880 75 R HN 0.061 nan 8.270 nan 0.000 0.451 76 V N 1.467 121.217 119.914 -0.273 0.000 2.295 76 V HA -0.240 3.911 4.120 0.052 0.000 0.246 76 V C 2.242 178.221 176.094 -0.192 0.000 1.049 76 V CA 1.666 63.869 62.300 -0.162 0.000 1.024 76 V CB -0.316 31.487 31.823 -0.033 0.000 0.648 76 V HN 0.295 nan 8.190 nan 0.000 0.447 77 L N 0.148 121.309 121.223 -0.104 0.000 2.093 77 L HA -0.043 4.328 4.340 0.052 0.000 0.208 77 L C 2.611 179.453 176.870 -0.047 0.000 1.085 77 L CA 1.621 56.448 54.840 -0.022 0.000 0.755 77 L CB -1.142 40.890 42.059 -0.046 0.000 0.904 77 L HN 0.472 nan 8.230 nan 0.000 0.435 78 G N -0.673 108.057 108.800 -0.117 0.000 2.408 78 G HA2 -0.193 3.798 3.960 0.052 0.000 0.217 78 G HA3 -0.193 3.798 3.960 0.052 0.000 0.217 78 G C 1.594 176.413 174.900 -0.134 0.000 1.150 78 G CA 1.112 46.147 45.100 -0.108 0.000 0.776 78 G HN 0.251 nan 8.290 nan 0.000 0.542 79 T N 1.407 115.843 114.554 -0.197 0.000 2.708 79 T HA -0.040 4.341 4.350 0.052 0.000 0.266 79 T C 2.431 176.993 174.700 -0.229 0.000 1.037 79 T CA 0.932 62.907 62.100 -0.207 0.000 1.146 79 T CB -0.204 68.527 68.868 -0.228 0.000 0.865 79 T HN 0.136 nan 8.240 nan 0.000 0.435 80 L N 0.727 121.792 121.223 -0.263 0.000 2.093 80 L HA -0.023 4.349 4.340 0.052 0.000 0.208 80 L C 3.005 179.716 176.870 -0.264 0.000 1.085 80 L CA 1.067 55.663 54.840 -0.407 0.000 0.755 80 L CB -0.631 41.082 42.059 -0.576 0.000 0.904 80 L HN 0.225 nan 8.230 nan 0.000 0.435 81 A N 0.051 122.895 122.820 0.041 0.000 1.908 81 A HA -0.202 4.149 4.320 0.052 0.000 0.218 81 A C 2.490 180.040 177.584 -0.055 0.000 1.181 81 A CA 1.893 53.994 52.037 0.107 0.000 0.627 81 A CB -0.722 18.346 19.000 0.114 0.000 0.818 81 A HN 0.403 nan 8.150 nan 0.000 0.445 82 A N -0.649 122.114 122.820 -0.096 0.000 1.968 82 A HA 0.125 4.476 4.320 0.052 0.000 0.217 82 A C 2.050 179.553 177.584 -0.137 0.000 1.169 82 A CA 1.150 53.127 52.037 -0.099 0.000 0.638 82 A CB -0.481 18.463 19.000 -0.093 0.000 0.812 82 A HN 0.454 nan 8.150 nan 0.000 0.446 83 L N -1.427 119.657 121.223 -0.232 0.000 2.275 83 L HA 0.043 4.414 4.340 0.052 0.000 0.215 83 L C 1.755 178.442 176.870 -0.305 0.000 1.119 83 L CA 0.896 55.541 54.840 -0.325 0.000 0.790 83 L CB -0.192 41.489 42.059 -0.629 0.000 0.919 83 L HN 0.608 nan 8.230 nan 0.000 0.443 84 G N -0.270 108.367 108.800 -0.271 0.000 2.154 84 G HA2 -0.225 3.766 3.960 0.052 0.000 0.186 84 G HA3 -0.225 3.766 3.960 0.052 0.000 0.186 84 G C 0.378 175.116 174.900 -0.269 0.000 1.000 84 G CA 0.108 45.098 45.100 -0.183 0.000 0.664 84 G HN 0.344 nan 8.290 nan 0.000 0.513 85 T N -0.738 113.538 114.554 -0.463 0.000 2.868 85 T HA 0.643 5.024 4.350 0.052 0.000 0.292 85 T C 1.262 175.491 174.700 -0.784 0.000 1.028 85 T CA 0.608 62.324 62.100 -0.640 0.000 1.059 85 T CB 1.850 70.184 68.868 -0.890 0.000 0.991 85 T HN 1.369 nan 8.240 nan 0.000 0.531 86 G N -0.015 108.144 108.800 -1.068 0.000 2.535 86 G HA2 0.591 4.582 3.960 0.052 0.000 0.282 86 G HA3 0.591 4.582 3.960 0.052 0.000 0.282 86 G C -1.244 173.026 174.900 -1.051 0.000 1.350 86 G CA -1.013 43.314 45.100 -1.288 0.000 1.039 86 G HN 0.656 nan 8.290 nan 0.000 0.509 87 F N -0.960 118.936 119.950 -0.090 0.000 2.588 87 F HA 0.288 4.846 4.527 0.051 0.000 0.314 87 F C -0.887 175.069 175.800 0.260 0.000 1.134 87 F CA -0.945 57.119 58.000 0.108 0.000 0.961 87 F CB 2.538 41.568 39.000 0.050 0.000 1.239 87 F HN 0.381 nan 8.300 nan 0.000 0.448 88 D N 2.939 123.524 120.400 0.309 0.000 2.359 88 D HA 0.417 5.088 4.640 0.052 0.000 0.230 88 D C -1.045 175.336 176.300 0.135 0.000 1.118 88 D CA 0.021 54.141 54.000 0.201 0.000 0.844 88 D CB 0.739 41.604 40.800 0.107 0.000 1.059 88 D HN 0.444 nan 8.370 nan 0.000 0.493 89 C N 3.098 122.486 119.300 0.147 0.000 2.391 89 C HA 0.835 5.326 4.460 0.052 0.000 0.339 89 C C 1.207 176.289 174.990 0.153 0.000 1.205 89 C CA -0.546 58.522 59.018 0.082 0.000 1.937 89 C CB 0.906 28.648 27.740 0.005 0.000 2.341 89 C HN 0.794 nan 8.230 nan 0.000 0.516 90 A N 1.489 124.380 122.820 0.119 0.000 2.508 90 A HA 0.573 4.924 4.320 0.052 0.000 0.257 90 A C 0.449 178.175 177.584 0.236 0.000 1.226 90 A CA 0.244 52.419 52.037 0.230 0.000 0.947 90 A CB -0.086 18.989 19.000 0.126 0.000 1.079 90 A HN 1.106 nan 8.150 nan 0.000 0.531 91 S N -1.038 114.671 115.700 0.015 0.000 2.588 91 S HA 0.289 4.791 4.470 0.052 0.000 0.269 91 S C 0.533 174.903 174.600 -0.384 0.000 1.157 91 S CA -0.112 58.007 58.200 -0.136 0.000 0.824 91 S CB 0.570 63.695 63.200 -0.125 0.000 1.126 91 S HN 0.242 nan 8.310 nan 0.000 0.464 92 N N 1.293 119.623 118.700 -0.617 0.000 2.149 92 N HA -0.141 4.630 4.740 0.052 0.000 0.188 92 N C 1.205 176.391 175.510 -0.539 0.000 1.019 92 N CA 2.324 54.982 53.050 -0.653 0.000 0.857 92 N CB -1.572 36.369 38.487 -0.910 0.000 0.997 92 N HN 0.653 nan 8.380 nan 0.000 0.426 93 T N 1.055 115.357 114.554 -0.419 0.000 2.821 93 T HA -0.046 4.336 4.350 0.052 0.000 0.267 93 T C 1.619 176.210 174.700 -0.183 0.000 1.046 93 T CA 1.221 63.158 62.100 -0.273 0.000 1.139 93 T CB -0.093 68.658 68.868 -0.196 0.000 0.871 93 T HN 0.419 nan 8.240 nan 0.000 0.454 94 E N 0.413 120.515 120.200 -0.163 0.000 2.107 94 E HA 0.027 4.409 4.350 0.052 0.000 0.191 94 E C 2.164 178.701 176.600 -0.105 0.000 0.982 94 E CA 0.596 56.930 56.400 -0.109 0.000 0.809 94 E CB -0.160 29.494 29.700 -0.077 0.000 0.756 94 E HN 0.460 nan 8.360 nan 0.000 0.459 95 I N 1.275 121.770 120.570 -0.124 0.000 2.179 95 I HA -0.322 3.879 4.170 0.052 0.000 0.242 95 I C 2.817 178.936 176.117 0.003 0.000 1.088 95 I CA 1.245 62.508 61.300 -0.061 0.000 1.357 95 I CB -0.234 37.733 38.000 -0.054 0.000 1.051 95 I HN 0.140 nan 8.210 nan 0.000 0.409 96 Q N 1.029 120.843 119.800 0.023 0.000 2.112 96 Q HA -0.288 4.083 4.340 0.052 0.000 0.206 96 Q C 2.355 178.336 176.000 -0.031 0.000 0.987 96 Q CA 1.802 57.632 55.803 0.045 0.000 0.858 96 Q CB -0.057 28.653 28.738 -0.048 0.000 0.905 96 Q HN 0.341 nan 8.270 nan 0.000 0.420 97 R N -0.301 120.156 120.500 -0.072 0.000 2.075 97 R HA -0.126 4.245 4.340 0.052 0.000 0.232 97 R C 2.345 178.571 176.300 -0.123 0.000 1.126 97 R CA 1.576 57.624 56.100 -0.086 0.000 0.963 97 R CB -0.126 30.126 30.300 -0.081 0.000 0.858 97 R HN 0.373 nan 8.270 nan 0.000 0.435 98 V N -1.544 118.268 119.914 -0.170 0.000 2.488 98 V HA -0.017 4.134 4.120 0.052 0.000 0.246 98 V C 2.096 178.070 176.094 -0.200 0.000 1.046 98 V CA 1.033 63.154 62.300 -0.298 0.000 1.053 98 V CB -0.540 31.010 31.823 -0.454 0.000 0.679 98 V HN 0.207 nan 8.190 nan 0.000 0.458 99 R N 1.287 121.721 120.500 -0.110 0.000 2.120 99 R HA -0.055 4.316 4.340 0.052 0.000 0.234 99 R C 2.460 178.721 176.300 -0.064 0.000 1.123 99 R CA 1.575 57.635 56.100 -0.068 0.000 0.975 99 R CB -1.092 29.187 30.300 -0.035 0.000 0.866 99 R HN 0.658 nan 8.270 nan 0.000 0.446 100 G N 1.719 110.479 108.800 -0.066 0.000 2.422 100 G HA2 -0.185 3.807 3.960 0.052 0.000 0.218 100 G HA3 -0.185 3.807 3.960 0.052 0.000 0.218 100 G C 1.434 176.296 174.900 -0.064 0.000 1.140 100 G CA 0.605 45.670 45.100 -0.059 0.000 0.775 100 G HN 0.476 nan 8.290 nan 0.000 0.545 101 I N -3.038 117.483 120.570 -0.081 0.000 3.812 101 I HA 0.520 4.722 4.170 0.052 0.000 0.320 101 I C 1.392 177.473 176.117 -0.060 0.000 1.276 101 I CA 0.450 61.712 61.300 -0.063 0.000 1.164 101 I CB 0.208 38.170 38.000 -0.063 0.000 1.009 101 I HN 0.164 nan 8.210 nan 0.000 0.431 102 G N 1.033 109.796 108.800 -0.061 0.000 2.184 102 G HA2 -0.195 3.796 3.960 0.052 0.000 0.206 102 G HA3 -0.195 3.796 3.960 0.052 0.000 0.206 102 G C 0.112 174.990 174.900 -0.036 0.000 0.995 102 G CA -0.058 45.017 45.100 -0.042 0.000 0.651 102 G HN 0.240 nan 8.290 nan 0.000 0.511 103 V N 3.562 123.441 119.914 -0.057 0.000 2.521 103 V HA 0.376 4.527 4.120 0.052 0.000 0.286 103 V C -0.906 175.187 176.094 -0.003 0.000 1.034 103 V CA -0.755 61.530 62.300 -0.024 0.000 1.045 103 V CB 1.034 32.818 31.823 -0.065 0.000 0.974 103 V HN 0.292 nan 8.190 nan 0.000 0.480 104 P HA 0.225 nan 4.420 nan 0.000 0.274 104 P C -2.178 175.155 177.300 0.055 0.000 1.231 104 P CA -1.836 61.281 63.100 0.029 0.000 0.790 104 P CB 0.427 32.148 31.700 0.033 0.000 0.951 105 P HA -0.161 nan 4.420 nan 0.000 0.222 105 P C 1.183 178.555 177.300 0.120 0.000 1.147 105 P CA 1.475 64.618 63.100 0.070 0.000 0.790 105 P CB -0.092 31.634 31.700 0.044 0.000 0.780 106 E N 1.017 121.290 120.200 0.121 0.000 2.358 106 E HA -0.117 4.264 4.350 0.052 0.000 0.195 106 E C 1.068 177.812 176.600 0.240 0.000 1.010 106 E CA 0.750 57.246 56.400 0.160 0.000 0.856 106 E CB -0.457 29.320 29.700 0.129 0.000 0.795 106 E HN 0.289 nan 8.360 nan 0.000 0.504 107 K N 0.796 121.320 120.400 0.208 0.000 2.446 107 K HA 0.324 4.675 4.320 0.052 0.000 0.203 107 K C 0.030 176.845 176.600 0.359 0.000 1.027 107 K CA -0.029 56.376 56.287 0.197 0.000 1.166 107 K CB 0.392 32.914 32.500 0.035 0.000 0.869 107 K HN 0.125 nan 8.250 nan 0.000 0.504 108 I N 1.220 122.036 120.570 0.410 0.000 2.509 108 I HA 0.362 4.563 4.170 0.052 0.000 0.293 108 I C -0.500 175.816 176.117 0.332 0.000 1.020 108 I CA -0.925 60.609 61.300 0.390 0.000 1.088 108 I CB 1.901 40.030 38.000 0.216 0.000 1.267 108 I HN -0.131 nan 8.210 nan 0.000 0.430 109 I N 5.447 126.188 120.570 0.285 0.000 2.474 109 I HA 0.225 4.426 4.170 0.052 0.000 0.294 109 I C -1.093 175.150 176.117 0.208 0.000 1.005 109 I CA -0.798 60.572 61.300 0.117 0.000 1.113 109 I CB 2.025 39.939 38.000 -0.143 0.000 1.289 109 I HN 0.461 nan 8.210 nan 0.000 0.436 110 Y N 6.472 126.803 120.300 0.051 0.000 2.880 110 Y HA 0.535 5.115 4.550 0.050 0.000 0.329 110 Y C 0.272 176.194 175.900 0.036 0.000 1.156 110 Y CA -1.851 56.286 58.100 0.061 0.000 1.348 110 Y CB 0.611 39.123 38.460 0.086 0.000 1.280 110 Y HN 0.558 nan 8.280 nan 0.000 0.516 111 A N 4.792 127.726 122.820 0.190 0.000 3.258 111 A HA 0.176 4.527 4.320 0.052 0.000 0.275 111 A C 0.197 177.789 177.584 0.014 0.000 1.452 111 A CA -0.498 51.561 52.037 0.037 0.000 1.120 111 A CB -0.938 18.061 19.000 -0.002 0.000 1.107 111 A HN 0.779 nan 8.150 nan 0.000 0.651 112 N N 0.950 119.635 118.700 -0.025 0.000 2.469 112 N HA 0.340 5.111 4.740 0.052 0.000 0.253 112 N C -2.105 173.334 175.510 -0.118 0.000 0.970 112 N CA -2.002 51.023 53.050 -0.042 0.000 0.940 112 N CB 1.780 40.292 38.487 0.041 0.000 1.128 112 N HN -0.020 nan 8.380 nan 0.000 0.503 113 P HA 0.034 nan 4.420 nan 0.000 0.221 113 P C -0.373 176.914 177.300 -0.022 0.000 1.150 113 P CA 0.587 63.665 63.100 -0.036 0.000 0.800 113 P CB 0.246 31.931 31.700 -0.025 0.000 0.787 114 C N 1.121 120.408 119.300 -0.022 0.000 2.492 114 C HA 0.373 4.865 4.460 0.052 0.000 0.284 114 C C 0.256 175.245 174.990 -0.001 0.000 1.082 114 C CA -0.875 58.140 59.018 -0.004 0.000 1.555 114 C CB -0.755 26.993 27.740 0.013 0.000 1.798 114 C HN 0.095 nan 8.230 nan 0.000 0.413 115 K N 1.388 121.774 120.400 -0.023 0.000 2.159 115 K HA 0.387 4.738 4.320 0.052 0.000 0.266 115 K C 0.003 176.621 176.600 0.031 0.000 0.975 115 K CA -0.289 56.007 56.287 0.015 0.000 0.865 115 K CB 1.328 33.781 32.500 -0.080 0.000 1.087 115 K HN 0.620 nan 8.250 nan 0.000 0.446 116 Q N 2.360 122.171 119.800 0.019 0.000 2.330 116 Q HA -0.025 4.346 4.340 0.052 0.000 0.279 116 Q C 0.735 176.722 176.000 -0.022 0.000 1.024 116 Q CA 0.185 55.928 55.803 -0.100 0.000 0.900 116 Q CB 0.576 29.061 28.738 -0.422 0.000 1.221 116 Q HN 0.645 nan 8.270 nan 0.000 0.396 117 I N 2.068 122.626 120.570 -0.019 0.000 2.151 117 I HA -0.384 3.817 4.170 0.052 0.000 0.243 117 I C 2.260 178.415 176.117 0.064 0.000 1.080 117 I CA 1.783 63.100 61.300 0.029 0.000 1.339 117 I CB -0.281 37.727 38.000 0.014 0.000 1.039 117 I HN 0.793 nan 8.210 nan 0.000 0.409 118 S N -0.354 115.362 115.700 0.027 0.000 2.382 118 S HA -0.233 4.268 4.470 0.052 0.000 0.228 118 S C 1.950 176.698 174.600 0.247 0.000 1.027 118 S CA 1.101 59.358 58.200 0.095 0.000 0.991 118 S CB -0.657 62.576 63.200 0.054 0.000 0.823 118 S HN 0.436 nan 8.310 nan 0.000 0.469 119 H N 1.676 120.823 119.070 0.129 0.000 2.387 119 H HA 0.191 4.777 4.556 0.050 0.000 0.299 119 H C 2.035 177.542 175.328 0.299 0.000 1.090 119 H CA 1.041 57.201 56.048 0.186 0.000 1.332 119 H CB -0.621 29.270 29.762 0.215 0.000 1.386 119 H HN 0.437 nan 8.280 nan 0.000 0.516 120 I N 0.067 120.879 120.570 0.403 0.000 2.252 120 I HA -0.227 3.974 4.170 0.052 0.000 0.245 120 I C 2.753 179.009 176.117 0.231 0.000 1.102 120 I CA 0.953 62.473 61.300 0.365 0.000 1.385 120 I CB -0.195 37.944 38.000 0.232 0.000 1.064 120 I HN 0.097 nan 8.210 nan 0.000 0.414 121 R N 0.038 120.638 120.500 0.168 0.000 2.091 121 R HA -0.258 4.114 4.340 0.052 0.000 0.238 121 R C 2.492 178.834 176.300 0.070 0.000 1.136 121 R CA 1.950 58.098 56.100 0.080 0.000 0.959 121 R CB -0.419 29.933 30.300 0.087 0.000 0.856 121 R HN 0.343 nan 8.270 nan 0.000 0.437 122 Y N 0.304 120.626 120.300 0.035 0.000 2.242 122 Y HA -0.159 4.424 4.550 0.055 0.000 0.291 122 Y C 2.043 177.918 175.900 -0.041 0.000 1.137 122 Y CA 1.455 59.550 58.100 -0.008 0.000 1.181 122 Y CB -0.254 38.199 38.460 -0.011 0.000 0.989 122 Y HN 0.155 nan 8.280 nan 0.000 0.527 123 A N 0.768 123.645 122.820 0.094 0.000 1.877 123 A HA -0.203 4.149 4.320 0.052 0.000 0.216 123 A C 2.384 179.928 177.584 -0.066 0.000 1.186 123 A CA 1.725 53.776 52.037 0.023 0.000 0.620 123 A CB -0.868 18.254 19.000 0.202 0.000 0.822 123 A HN 0.529 nan 8.150 nan 0.000 0.443 124 R N -0.258 120.139 120.500 -0.171 0.000 2.096 124 R HA -0.196 4.175 4.340 0.052 0.000 0.240 124 R C 0.974 177.100 176.300 -0.289 0.000 1.139 124 R CA 2.053 57.850 56.100 -0.505 0.000 0.952 124 R CB -0.417 29.400 30.300 -0.805 0.000 0.854 124 R HN 0.446 nan 8.270 nan 0.000 0.436 125 D N -0.402 119.844 120.400 -0.257 0.000 2.347 125 D HA -0.016 4.655 4.640 0.052 0.000 0.215 125 D C 1.056 177.194 176.300 -0.270 0.000 0.976 125 D CA 0.790 54.648 54.000 -0.236 0.000 0.884 125 D CB 0.291 40.958 40.800 -0.223 0.000 0.915 125 D HN 0.194 nan 8.370 nan 0.000 0.526 126 S N -0.764 114.740 115.700 -0.327 0.000 2.556 126 S HA 0.294 4.795 4.470 0.052 0.000 0.216 126 S C 1.590 176.112 174.600 -0.130 0.000 0.970 126 S CA 0.325 58.356 58.200 -0.281 0.000 0.912 126 S CB 0.935 63.903 63.200 -0.386 0.000 0.790 126 S HN 0.373 nan 8.310 nan 0.000 0.504 127 G N 1.379 110.126 108.800 -0.089 0.000 2.148 127 G HA2 -0.252 3.739 3.960 0.052 0.000 0.254 127 G HA3 -0.252 3.739 3.960 0.052 0.000 0.254 127 G C 0.073 175.005 174.900 0.053 0.000 0.981 127 G CA 0.062 45.156 45.100 -0.010 0.000 0.670 127 G HN 0.439 nan 8.290 nan 0.000 0.528 128 V N 1.304 121.256 119.914 0.064 0.000 2.389 128 V HA 0.303 4.454 4.120 0.052 0.000 0.264 128 V C 0.772 177.017 176.094 0.252 0.000 1.049 128 V CA 0.322 62.703 62.300 0.134 0.000 0.932 128 V CB 1.332 33.218 31.823 0.105 0.000 1.011 128 V HN 0.284 nan 8.190 nan 0.000 0.475 129 D N 2.730 123.252 120.400 0.205 0.000 2.379 129 D HA 0.067 4.738 4.640 0.052 0.000 0.218 129 D C 0.675 177.012 176.300 0.061 0.000 1.006 129 D CA 0.556 54.650 54.000 0.156 0.000 0.893 129 D CB 0.759 41.621 40.800 0.104 0.000 1.019 129 D HN 0.378 nan 8.370 nan 0.000 0.503 130 V N 3.162 123.129 119.914 0.089 0.000 2.415 130 V HA 0.180 4.331 4.120 0.052 0.000 0.267 130 V C 0.376 176.517 176.094 0.079 0.000 1.042 130 V CA 0.396 62.726 62.300 0.050 0.000 1.000 130 V CB 0.257 32.089 31.823 0.016 0.000 1.015 130 V HN 0.008 nan 8.190 nan 0.000 0.478 131 M N 4.123 123.744 119.600 0.035 0.000 2.572 131 M HA 0.538 5.049 4.480 0.052 0.000 0.299 131 M C -0.020 176.293 176.300 0.021 0.000 1.205 131 M CA -0.570 54.739 55.300 0.014 0.000 0.876 131 M CB 2.663 35.236 32.600 -0.046 0.000 1.728 131 M HN 0.622 nan 8.290 nan 0.000 0.458 132 T N -0.738 113.817 114.554 0.001 0.000 2.912 132 T HA 0.879 5.260 4.350 0.052 0.000 0.280 132 T C -0.677 174.119 174.700 0.161 0.000 0.989 132 T CA -0.559 61.577 62.100 0.060 0.000 0.995 132 T CB 1.323 70.173 68.868 -0.030 0.000 1.077 132 T HN 0.674 nan 8.240 nan 0.000 0.531 133 F N -0.636 119.261 119.950 -0.090 0.000 2.693 133 F HA 0.615 5.173 4.527 0.051 0.000 0.309 133 F C -0.871 174.900 175.800 -0.048 0.000 1.129 133 F CA -1.008 56.945 58.000 -0.077 0.000 0.948 133 F CB 1.401 40.349 39.000 -0.086 0.000 1.315 133 F HN 0.607 nan 8.300 nan 0.000 0.447 134 D N 0.301 120.633 120.400 -0.113 0.000 2.539 134 D HA 0.259 4.930 4.640 0.052 0.000 0.232 134 D C -0.217 176.066 176.300 -0.028 0.000 1.256 134 D CA 0.221 54.114 54.000 -0.178 0.000 0.810 134 D CB 0.220 40.961 40.800 -0.098 0.000 1.090 134 D HN 0.982 nan 8.370 nan 0.000 0.519 135 C N -2.311 117.065 119.300 0.126 0.000 3.321 135 C HA 0.614 5.105 4.460 0.052 0.000 0.329 135 C C 1.502 176.618 174.990 0.209 0.000 1.394 135 C CA -0.628 58.480 59.018 0.149 0.000 1.291 135 C CB 1.001 28.801 27.740 0.100 0.000 1.606 135 C HN -0.101 nan 8.230 nan 0.000 0.463 136 V N 1.345 121.340 119.914 0.136 0.000 2.453 136 V HA -0.104 4.048 4.120 0.052 0.000 0.247 136 V C 2.240 178.359 176.094 0.042 0.000 1.048 136 V CA 2.438 64.779 62.300 0.068 0.000 1.049 136 V CB -0.652 31.187 31.823 0.027 0.000 0.672 136 V HN 0.935 nan 8.190 nan 0.000 0.457 137 D N -0.084 120.352 120.400 0.060 0.000 2.149 137 D HA -0.228 4.444 4.640 0.052 0.000 0.198 137 D C 2.138 178.452 176.300 0.023 0.000 0.990 137 D CA 1.583 55.606 54.000 0.039 0.000 0.839 137 D CB 0.133 40.960 40.800 0.045 0.000 0.948 137 D HN 0.469 nan 8.370 nan 0.000 0.460 138 E N 0.852 121.077 120.200 0.042 0.000 2.106 138 E HA -0.077 4.305 4.350 0.052 0.000 0.192 138 E C 2.331 178.899 176.600 -0.053 0.000 0.984 138 E CA 0.446 56.860 56.400 0.022 0.000 0.806 138 E CB -0.236 29.518 29.700 0.090 0.000 0.750 138 E HN 0.249 nan 8.360 nan 0.000 0.458 139 L N 0.376 121.536 121.223 -0.104 0.000 2.083 139 L HA -0.161 4.210 4.340 0.052 0.000 0.209 139 L C 2.318 179.117 176.870 -0.118 0.000 1.083 139 L CA 1.427 56.139 54.840 -0.212 0.000 0.752 139 L CB -0.455 41.443 42.059 -0.268 0.000 0.899 139 L HN 0.208 nan 8.230 nan 0.000 0.433 140 E N 0.208 120.370 120.200 -0.062 0.000 2.110 140 E HA -0.215 4.166 4.350 0.052 0.000 0.193 140 E C 2.190 178.775 176.600 -0.026 0.000 0.988 140 E CA 0.991 57.370 56.400 -0.036 0.000 0.804 140 E CB 0.033 29.726 29.700 -0.013 0.000 0.745 140 E HN 0.415 nan 8.360 nan 0.000 0.458 141 K N 0.407 120.794 120.400 -0.021 0.000 2.057 141 K HA -0.105 4.246 4.320 0.052 0.000 0.207 141 K C 2.137 178.733 176.600 -0.006 0.000 1.049 141 K CA 1.030 57.313 56.287 -0.007 0.000 0.931 141 K CB 0.006 32.505 32.500 -0.001 0.000 0.714 141 K HN -0.004 nan 8.250 nan 0.000 0.440 142 V N 1.080 120.973 119.914 -0.035 0.000 2.548 142 V HA -0.180 3.972 4.120 0.052 0.000 0.249 142 V C 2.228 178.307 176.094 -0.025 0.000 1.055 142 V CA 1.747 64.027 62.300 -0.034 0.000 1.065 142 V CB -0.400 31.352 31.823 -0.118 0.000 0.681 142 V HN 0.322 nan 8.190 nan 0.000 0.462 143 A N -0.071 122.723 122.820 -0.043 0.000 1.930 143 A HA -0.199 4.153 4.320 0.052 0.000 0.217 143 A C 2.287 179.871 177.584 0.000 0.000 1.175 143 A CA 1.686 53.706 52.037 -0.029 0.000 0.627 143 A CB -0.330 18.648 19.000 -0.037 0.000 0.815 143 A HN 0.524 nan 8.150 nan 0.000 0.443 144 K N -1.211 119.192 120.400 0.005 0.000 2.228 144 K HA -0.014 4.337 4.320 0.052 0.000 0.202 144 K C 1.475 178.093 176.600 0.030 0.000 1.051 144 K CA 1.573 57.869 56.287 0.015 0.000 0.960 144 K CB 0.003 32.510 32.500 0.011 0.000 0.743 144 K HN 0.512 nan 8.250 nan 0.000 0.458 145 T N -1.692 112.891 114.554 0.049 0.000 3.085 145 T HA 0.009 4.390 4.350 0.052 0.000 0.241 145 T C 0.247 175.018 174.700 0.119 0.000 0.988 145 T CA 0.278 62.419 62.100 0.068 0.000 1.117 145 T CB 0.207 69.119 68.868 0.074 0.000 0.978 145 T HN 0.244 nan 8.240 nan 0.000 0.454 146 H N 1.828 120.902 119.070 0.007 0.000 2.514 146 H HA 0.228 4.815 4.556 0.052 0.000 0.226 146 H C -2.107 173.215 175.328 -0.010 0.000 1.421 146 H CA -2.018 54.035 56.048 0.009 0.000 1.394 146 H CB 1.455 31.234 29.762 0.028 0.000 1.701 146 H HN 0.022 nan 8.280 nan 0.000 0.515 147 P HA -0.149 nan 4.420 nan 0.000 0.222 147 P C 0.632 177.915 177.300 -0.029 0.000 1.147 147 P CA 0.977 64.083 63.100 0.011 0.000 0.790 147 P CB 0.273 31.988 31.700 0.024 0.000 0.780 148 K N -0.476 119.926 120.400 0.004 0.000 2.417 148 K HA 0.292 4.643 4.320 0.052 0.000 0.196 148 K C 0.899 177.398 176.600 -0.167 0.000 1.023 148 K CA -0.350 55.918 56.287 -0.032 0.000 1.122 148 K CB 0.157 32.687 32.500 0.050 0.000 0.850 148 K HN 0.057 nan 8.250 nan 0.000 0.521 149 A N 1.661 124.221 122.820 -0.435 0.000 2.483 149 A HA 0.068 4.420 4.320 0.052 0.000 0.238 149 A C -0.353 177.096 177.584 -0.225 0.000 1.070 149 A CA 0.121 51.836 52.037 -0.536 0.000 0.770 149 A CB 0.165 18.753 19.000 -0.686 0.000 1.008 149 A HN 0.095 nan 8.150 nan 0.000 0.497 150 K N 2.271 122.592 120.400 -0.131 0.000 2.263 150 K HA 0.353 4.704 4.320 0.052 0.000 0.282 150 K C -0.497 176.074 176.600 -0.049 0.000 1.089 150 K CA 0.177 56.436 56.287 -0.047 0.000 0.907 150 K CB 0.791 33.312 32.500 0.036 0.000 1.148 150 K HN 0.582 nan 8.250 nan 0.000 0.470 151 M N 2.672 122.229 119.600 -0.072 0.000 2.264 151 M HA 0.316 4.828 4.480 0.052 0.000 0.352 151 M C -0.473 175.918 176.300 0.151 0.000 1.173 151 M CA -0.921 54.370 55.300 -0.015 0.000 1.075 151 M CB 1.409 33.837 32.600 -0.286 0.000 1.621 151 M HN 0.128 nan 8.290 nan 0.000 0.457 152 V N 4.819 124.866 119.914 0.220 0.000 2.357 152 V HA 0.292 4.443 4.120 0.052 0.000 0.284 152 V C -0.360 175.712 176.094 -0.036 0.000 1.018 152 V CA -0.939 61.416 62.300 0.091 0.000 0.841 152 V CB 1.684 33.504 31.823 -0.006 0.000 0.991 152 V HN 0.684 nan 8.190 nan 0.000 0.437 153 L N 6.269 127.358 121.223 -0.224 0.000 2.369 153 L HA 0.385 4.756 4.340 0.052 0.000 0.279 153 L C 0.414 177.062 176.870 -0.370 0.000 1.108 153 L CA 0.290 54.688 54.840 -0.736 0.000 0.852 153 L CB 0.329 42.074 42.059 -0.523 0.000 1.169 153 L HN 0.701 nan 8.230 nan 0.000 0.452 154 R N 5.960 126.230 120.500 -0.383 0.000 2.340 154 R HA 0.579 4.950 4.340 0.052 0.000 0.300 154 R C -0.568 175.664 176.300 -0.113 0.000 1.069 154 R CA -0.424 55.580 56.100 -0.161 0.000 0.984 154 R CB 0.450 30.676 30.300 -0.123 0.000 1.003 154 R HN 0.799 nan 8.270 nan 0.000 0.459 155 I N 0.435 121.005 120.570 0.000 0.000 2.562 155 I HA 0.442 4.643 4.170 0.052 0.000 0.301 155 I C -0.034 176.102 176.117 0.031 0.000 1.003 155 I CA -0.922 60.386 61.300 0.013 0.000 1.127 155 I CB 2.074 40.101 38.000 0.044 0.000 1.304 155 I HN 0.475 nan 8.210 nan 0.000 0.446 156 S N 2.654 118.354 115.700 -0.000 0.000 2.572 156 S HA 0.385 4.886 4.470 0.052 0.000 0.279 156 S C 0.232 174.806 174.600 -0.043 0.000 1.341 156 S CA 0.154 58.347 58.200 -0.012 0.000 1.043 156 S CB 0.206 63.393 63.200 -0.022 0.000 0.887 156 S HN 0.909 nan 8.310 nan 0.000 0.516 172 A N 2.612 125.405 122.820 -0.046 0.000 2.425 172 A HA 0.633 4.984 4.320 0.052 0.000 0.249 172 A C 0.747 178.329 177.584 -0.003 0.000 1.084 172 A CA -0.081 51.943 52.037 -0.022 0.000 0.781 172 A CB 0.405 19.379 19.000 -0.044 0.000 1.019 172 A HN 0.643 nan 8.150 nan 0.000 0.490 173 K N 1.189 121.596 120.400 0.011 0.000 2.355 173 K HA 0.154 4.505 4.320 0.052 0.000 0.270 173 K C 1.479 178.100 176.600 0.035 0.000 1.003 173 K CA 0.266 56.560 56.287 0.011 0.000 0.957 173 K CB 0.945 33.449 32.500 0.008 0.000 0.939 173 K HN 0.617 nan 8.250 nan 0.000 0.482 174 V N 0.176 120.108 119.914 0.031 0.000 2.568 174 V HA -0.254 3.897 4.120 0.052 0.000 0.253 174 V C 1.327 177.491 176.094 0.117 0.000 1.072 174 V CA 1.564 63.914 62.300 0.084 0.000 1.084 174 V CB -0.678 31.168 31.823 0.038 0.000 0.676 174 V HN 0.697 nan 8.190 nan 0.000 0.469 175 E N 0.863 121.101 120.200 0.063 0.000 2.150 175 E HA -0.129 4.253 4.350 0.052 0.000 0.193 175 E C 1.844 178.506 176.600 0.103 0.000 0.985 175 E CA 1.417 57.860 56.400 0.073 0.000 0.814 175 E CB -0.368 29.349 29.700 0.027 0.000 0.752 175 E HN 0.629 nan 8.360 nan 0.000 0.466 176 D N -0.427 120.032 120.400 0.099 0.000 2.323 176 D HA -0.012 4.659 4.640 0.052 0.000 0.209 176 D C 1.284 177.693 176.300 0.181 0.000 0.973 176 D CA 0.345 54.428 54.000 0.140 0.000 0.874 176 D CB -0.090 40.780 40.800 0.117 0.000 0.930 176 D HN 0.213 nan 8.370 nan 0.000 0.521 177 C N 0.624 120.012 119.300 0.146 0.000 2.432 177 C HA -0.034 4.457 4.460 0.052 0.000 0.280 177 C C 2.635 177.706 174.990 0.135 0.000 1.353 177 C CA 0.142 59.233 59.018 0.123 0.000 1.766 177 C CB -0.684 27.124 27.740 0.113 0.000 1.924 177 C HN 0.341 nan 8.230 nan 0.000 0.509 178 R N 0.218 120.819 120.500 0.167 0.000 2.070 178 R HA -0.161 4.210 4.340 0.052 0.000 0.232 178 R C 2.153 178.559 176.300 0.178 0.000 1.138 178 R CA 1.921 58.113 56.100 0.153 0.000 0.936 178 R CB -0.664 29.730 30.300 0.158 0.000 0.839 178 R HN 0.456 nan 8.270 nan 0.000 0.429 179 F N 1.162 121.156 119.950 0.073 0.000 2.161 179 F HA -0.139 4.419 4.527 0.051 0.000 0.300 179 F C 1.755 177.605 175.800 0.082 0.000 1.089 179 F CA 1.414 59.455 58.000 0.069 0.000 1.282 179 F CB -0.119 38.915 39.000 0.056 0.000 1.010 179 F HN 0.045 nan 8.300 nan 0.000 0.485 180 I N -0.224 120.343 120.570 -0.004 0.000 2.252 180 I HA -0.295 3.906 4.170 0.052 0.000 0.245 180 I C 2.245 178.338 176.117 -0.039 0.000 1.102 180 I CA 1.115 62.374 61.300 -0.068 0.000 1.385 180 I CB -0.434 37.618 38.000 0.087 0.000 1.064 180 I HN 0.140 nan 8.210 nan 0.000 0.414 181 L N 0.060 121.305 121.223 0.037 0.000 2.156 181 L HA -0.157 4.214 4.340 0.052 0.000 0.208 181 L C 2.391 179.367 176.870 0.176 0.000 1.095 181 L CA 1.197 56.105 54.840 0.112 0.000 0.770 181 L CB -0.523 41.634 42.059 0.163 0.000 0.914 181 L HN 0.229 nan 8.230 nan 0.000 0.439 182 E N -0.322 119.906 120.200 0.047 0.000 2.077 182 E HA -0.222 4.159 4.350 0.052 0.000 0.193 182 E C 2.270 178.832 176.600 -0.063 0.000 0.989 182 E CA 0.935 57.338 56.400 0.005 0.000 0.800 182 E CB 0.037 29.731 29.700 -0.010 0.000 0.746 182 E HN 0.439 nan 8.360 nan 0.000 0.452 183 Q N -0.201 119.471 119.800 -0.213 0.000 2.167 183 Q HA -0.057 4.314 4.340 0.052 0.000 0.202 183 Q C 2.122 178.069 176.000 -0.089 0.000 0.970 183 Q CA 1.102 56.773 55.803 -0.221 0.000 0.855 183 Q CB -0.102 28.384 28.738 -0.419 0.000 0.911 183 Q HN 0.235 nan 8.270 nan 0.000 0.438 184 A N 1.134 123.940 122.820 -0.024 0.000 1.930 184 A HA -0.180 4.171 4.320 0.052 0.000 0.217 184 A C 2.154 179.845 177.584 0.178 0.000 1.175 184 A CA 1.695 53.745 52.037 0.021 0.000 0.627 184 A CB -0.247 18.723 19.000 -0.050 0.000 0.815 184 A HN 0.169 nan 8.150 nan 0.000 0.443 185 K N 0.403 120.962 120.400 0.266 0.000 2.057 185 K HA -0.082 4.269 4.320 0.052 0.000 0.207 185 K C 1.887 178.492 176.600 0.008 0.000 1.049 185 K CA 1.812 58.157 56.287 0.097 0.000 0.931 185 K CB -0.219 32.242 32.500 -0.065 0.000 0.714 185 K HN 0.449 nan 8.250 nan 0.000 0.440 186 K N -0.135 120.263 120.400 -0.003 0.000 2.147 186 K HA -0.072 4.279 4.320 0.052 0.000 0.205 186 K C 1.674 178.265 176.600 -0.016 0.000 1.049 186 K CA 1.257 57.532 56.287 -0.019 0.000 0.936 186 K CB -0.057 32.427 32.500 -0.026 0.000 0.722 186 K HN 0.161 nan 8.250 nan 0.000 0.446 187 L N 0.370 121.584 121.223 -0.015 0.000 2.591 187 L HA 0.027 4.398 4.340 0.052 0.000 0.228 187 L C 0.257 177.119 176.870 -0.013 0.000 1.133 187 L CA -0.136 54.690 54.840 -0.024 0.000 0.880 187 L CB -0.300 41.729 42.059 -0.050 0.000 1.033 187 L HN 0.277 nan 8.230 nan 0.000 0.450 188 N N 0.427 119.133 118.700 0.010 0.000 2.754 188 N HA -0.199 4.572 4.740 0.052 0.000 0.248 188 N C -0.279 175.251 175.510 0.033 0.000 1.093 188 N CA 0.273 53.336 53.050 0.021 0.000 0.699 188 N CB -0.834 37.651 38.487 -0.003 0.000 1.016 188 N HN 0.039 nan 8.380 nan 0.000 0.552 189 I N 0.470 121.066 120.570 0.043 0.000 2.529 189 I HA 0.062 4.263 4.170 0.052 0.000 0.284 189 I C 0.877 177.030 176.117 0.061 0.000 1.082 189 I CA -0.016 61.266 61.300 -0.031 0.000 1.406 189 I CB 0.763 38.654 38.000 -0.182 0.000 1.405 189 I HN 0.183 nan 8.210 nan 0.000 0.548 190 D N 6.349 126.745 120.400 -0.007 0.000 2.508 190 D HA 0.119 4.790 4.640 0.052 0.000 0.224 190 D C -0.364 175.902 176.300 -0.056 0.000 1.171 190 D CA -0.181 53.843 54.000 0.039 0.000 1.006 190 D CB 0.079 40.887 40.800 0.012 0.000 1.073 190 D HN 0.112 nan 8.370 nan 0.000 0.513 191 V N 3.183 122.981 119.914 -0.193 0.000 2.479 191 V HA 0.132 4.283 4.120 0.052 0.000 0.281 191 V C 1.620 177.629 176.094 -0.143 0.000 1.031 191 V CA 0.521 62.617 62.300 -0.341 0.000 1.038 191 V CB 0.943 32.225 31.823 -0.902 0.000 0.981 191 V HN 0.651 nan 8.190 nan 0.000 0.478 192 T N 0.574 115.099 114.554 -0.048 0.000 3.091 192 T HA 0.567 4.948 4.350 0.052 0.000 0.277 192 T C 0.471 175.148 174.700 -0.038 0.000 0.996 192 T CA 0.299 62.425 62.100 0.043 0.000 0.897 192 T CB 0.540 69.519 68.868 0.184 0.000 1.109 192 T HN 1.037 nan 8.240 nan 0.000 0.534 193 G N 0.194 108.950 108.800 -0.073 0.000 2.428 193 G HA2 0.530 4.522 3.960 0.052 0.000 0.304 193 G HA3 0.530 4.522 3.960 0.052 0.000 0.304 193 G C -2.265 172.662 174.900 0.044 0.000 1.303 193 G CA -0.465 44.631 45.100 -0.007 0.000 0.825 193 G HN 0.297 nan 8.290 nan 0.000 0.484 194 V N 0.513 120.531 119.914 0.173 0.000 2.841 194 V HA 0.815 4.966 4.120 0.052 0.000 0.310 194 V C 0.014 176.153 176.094 0.074 0.000 1.090 194 V CA -0.148 62.238 62.300 0.143 0.000 0.930 194 V CB 1.730 33.741 31.823 0.314 0.000 1.014 194 V HN 1.481 nan 8.190 nan 0.000 0.425 195 S N 3.661 119.377 115.700 0.026 0.000 2.632 195 S HA 0.986 5.488 4.470 0.052 0.000 0.289 195 S C -1.050 173.604 174.600 0.090 0.000 1.115 195 S CA -0.633 57.544 58.200 -0.038 0.000 0.889 195 S CB 2.485 65.628 63.200 -0.095 0.000 1.116 195 S HN 1.189 nan 8.310 nan 0.000 0.486 196 F N -1.408 118.554 119.950 0.020 0.000 2.686 196 F HA 0.794 5.352 4.527 0.051 0.000 0.311 196 F C -1.271 174.587 175.800 0.096 0.000 1.128 196 F CA -1.003 57.011 58.000 0.024 0.000 0.946 196 F CB 1.115 40.108 39.000 -0.010 0.000 1.336 196 F HN 0.839 nan 8.300 nan 0.000 0.457 197 H N 0.934 120.110 119.070 0.177 0.000 3.013 197 H HA 0.573 5.160 4.556 0.052 0.000 0.326 197 H C -0.386 174.966 175.328 0.040 0.000 0.973 197 H CA -0.770 55.317 56.048 0.065 0.000 1.369 197 H CB 1.854 31.621 29.762 0.008 0.000 1.598 197 H HN 0.574 nan 8.280 nan 0.000 0.518 198 V N 3.732 123.449 119.914 -0.328 0.000 2.453 198 V HA 0.152 4.303 4.120 0.052 0.000 0.247 198 V C 1.441 177.215 176.094 -0.533 0.000 1.048 198 V CA 1.492 63.499 62.300 -0.487 0.000 1.049 198 V CB -1.033 30.247 31.823 -0.903 0.000 0.672 198 V HN 1.151 nan 8.190 nan 0.000 0.457 199 G N 0.116 108.429 108.800 -0.812 0.000 2.710 199 G HA2 -0.173 3.819 3.960 0.052 0.000 0.668 199 G HA3 -0.173 3.819 3.960 0.052 0.000 0.668 199 G C 0.490 175.220 174.900 -0.283 0.000 1.320 199 G CA 0.150 44.929 45.100 -0.534 0.000 0.860 199 G HN 0.769 nan 8.290 nan 0.000 0.538 200 S N -1.210 114.409 115.700 -0.136 0.000 2.528 200 S HA 0.345 4.846 4.470 0.052 0.000 0.219 200 S C 1.833 176.413 174.600 -0.034 0.000 0.985 200 S CA 1.301 59.481 58.200 -0.033 0.000 0.914 200 S CB 0.657 63.876 63.200 0.032 0.000 0.776 200 S HN 2.110 nan 8.310 nan 0.000 0.526 201 G N 1.148 109.894 108.800 -0.090 0.000 3.530 201 G HA2 0.369 4.360 3.960 0.052 0.000 0.269 201 G HA3 0.369 4.360 3.960 0.052 0.000 0.269 201 G C -0.277 174.588 174.900 -0.059 0.000 1.314 201 G CA -0.440 44.615 45.100 -0.075 0.000 1.441 201 G HN 0.380 nan 8.290 nan 0.000 0.595 202 S N -0.136 115.545 115.700 -0.032 0.000 2.452 202 S HA 0.334 4.835 4.470 0.052 0.000 0.284 202 S C 1.708 176.320 174.600 0.020 0.000 1.171 202 S CA -0.078 58.109 58.200 -0.021 0.000 1.064 202 S CB 1.317 64.520 63.200 0.005 0.000 0.967 202 S HN 0.550 nan 8.310 nan 0.000 0.484 203 T N 0.193 114.751 114.554 0.006 0.000 3.031 203 T HA 0.108 4.489 4.350 0.052 0.000 0.254 203 T C 0.290 175.007 174.700 0.029 0.000 1.060 203 T CA 0.283 62.395 62.100 0.019 0.000 1.135 203 T CB 0.024 68.896 68.868 0.007 0.000 0.896 203 T HN 0.449 nan 8.240 nan 0.000 0.472 204 D N 0.166 120.580 120.400 0.022 0.000 2.350 204 D HA 0.659 5.330 4.640 0.052 0.000 0.245 204 D C 0.686 177.026 176.300 0.067 0.000 1.036 204 D CA -0.445 53.574 54.000 0.033 0.000 0.848 204 D CB 2.018 42.825 40.800 0.011 0.000 1.307 204 D HN 0.148 nan 8.370 nan 0.000 0.469 205 A N 2.079 124.958 122.820 0.097 0.000 2.209 205 A HA -0.068 4.283 4.320 0.052 0.000 0.212 205 A C 1.866 179.549 177.584 0.165 0.000 1.158 205 A CA 1.271 53.418 52.037 0.183 0.000 0.742 205 A CB -0.507 18.561 19.000 0.113 0.000 0.790 205 A HN 0.549 nan 8.150 nan 0.000 0.472 206 S N -0.443 115.299 115.700 0.071 0.000 2.440 206 S HA -0.164 4.337 4.470 0.052 0.000 0.238 206 S C 1.678 176.271 174.600 -0.012 0.000 1.010 206 S CA 1.846 60.065 58.200 0.030 0.000 0.972 206 S CB -1.086 62.115 63.200 0.001 0.000 0.774 206 S HN 0.517 nan 8.310 nan 0.000 0.501 207 T N 1.476 116.001 114.554 -0.049 0.000 2.746 207 T HA 0.031 4.412 4.350 0.052 0.000 0.267 207 T C 1.227 175.770 174.700 -0.261 0.000 1.039 207 T CA 1.393 63.377 62.100 -0.193 0.000 1.142 207 T CB -0.565 68.125 68.868 -0.297 0.000 0.866 207 T HN 0.464 nan 8.240 nan 0.000 0.444 208 F N 1.752 121.652 119.950 -0.084 0.000 2.146 208 F HA 0.100 4.658 4.527 0.052 0.000 0.298 208 F C 2.730 178.474 175.800 -0.094 0.000 1.096 208 F CA 0.772 58.741 58.000 -0.052 0.000 1.275 208 F CB -0.811 38.217 39.000 0.047 0.000 1.008 208 F HN 0.126 nan 8.300 nan 0.000 0.480 209 A N -0.629 122.268 122.820 0.128 0.000 1.933 209 A HA -0.257 4.095 4.320 0.052 0.000 0.218 209 A C 2.074 179.628 177.584 -0.049 0.000 1.175 209 A CA 1.806 53.882 52.037 0.064 0.000 0.628 209 A CB -0.787 18.256 19.000 0.072 0.000 0.814 209 A HN 0.365 nan 8.150 nan 0.000 0.444 210 Q N -0.068 119.668 119.800 -0.107 0.000 2.079 210 Q HA 0.004 4.375 4.340 0.052 0.000 0.200 210 Q C 2.023 177.859 176.000 -0.273 0.000 0.974 210 Q CA 2.132 57.835 55.803 -0.166 0.000 0.840 210 Q CB -0.634 28.010 28.738 -0.157 0.000 0.898 210 Q HN 0.541 nan 8.270 nan 0.000 0.430 211 A N -0.153 122.408 122.820 -0.432 0.000 1.969 211 A HA -0.078 4.273 4.320 0.052 0.000 0.218 211 A C 2.101 179.293 177.584 -0.654 0.000 1.169 211 A CA 1.247 52.818 52.037 -0.776 0.000 0.635 211 A CB -0.592 17.467 19.000 -1.569 0.000 0.810 211 A HN 0.460 nan 8.150 nan 0.000 0.445 212 I N -0.803 119.554 120.570 -0.356 0.000 2.315 212 I HA -0.181 4.020 4.170 0.052 0.000 0.248 212 I C 2.819 178.887 176.117 -0.082 0.000 1.117 212 I CA 1.334 62.630 61.300 -0.006 0.000 1.404 212 I CB -0.145 37.953 38.000 0.163 0.000 1.071 212 I HN 0.419 nan 8.210 nan 0.000 0.419 213 S N 0.889 116.371 115.700 -0.364 0.000 2.356 213 S HA -0.237 4.265 4.470 0.052 0.000 0.223 213 S C 1.615 176.086 174.600 -0.215 0.000 1.032 213 S CA 2.080 59.910 58.200 -0.617 0.000 1.005 213 S CB -0.311 62.606 63.200 -0.472 0.000 0.867 213 S HN 0.385 nan 8.310 nan 0.000 0.449 214 D N 0.702 121.018 120.400 -0.139 0.000 2.144 214 D HA -0.019 4.652 4.640 0.052 0.000 0.199 214 D C 2.211 178.586 176.300 0.125 0.000 0.984 214 D CA 1.328 55.313 54.000 -0.025 0.000 0.834 214 D CB -0.271 40.472 40.800 -0.096 0.000 0.955 214 D HN 0.355 nan 8.370 nan 0.000 0.465 215 S N -0.116 115.665 115.700 0.134 0.000 2.368 215 S HA -0.167 4.335 4.470 0.052 0.000 0.225 215 S C 1.881 176.747 174.600 0.443 0.000 1.030 215 S CA 0.914 59.304 58.200 0.317 0.000 0.999 215 S CB -0.120 63.301 63.200 0.368 0.000 0.844 215 S HN 0.108 nan 8.310 nan 0.000 0.459 216 R N 0.963 121.650 120.500 0.311 0.000 2.105 216 R HA -0.039 4.332 4.340 0.052 0.000 0.239 216 R C 1.829 178.234 176.300 0.174 0.000 1.135 216 R CA 1.360 57.481 56.100 0.034 0.000 0.967 216 R CB -0.831 29.314 30.300 -0.259 0.000 0.861 216 R HN 0.434 nan 8.270 nan 0.000 0.442 217 F N -0.403 119.585 119.950 0.062 0.000 2.146 217 F HA -0.111 4.447 4.527 0.052 0.000 0.298 217 F C 1.732 177.600 175.800 0.113 0.000 1.096 217 F CA 1.390 59.430 58.000 0.066 0.000 1.275 217 F CB -0.114 38.903 39.000 0.029 0.000 1.008 217 F HN -0.133 nan 8.300 nan 0.000 0.480 218 V N -0.511 119.539 119.914 0.227 0.000 2.548 218 V HA -0.234 3.917 4.120 0.052 0.000 0.249 218 V C 2.131 178.308 176.094 0.139 0.000 1.055 218 V CA 1.466 63.847 62.300 0.136 0.000 1.065 218 V CB -0.935 31.004 31.823 0.194 0.000 0.681 218 V HN 0.307 nan 8.190 nan 0.000 0.462 219 F N 1.408 121.409 119.950 0.086 0.000 2.095 219 F HA -0.194 4.364 4.527 0.052 0.000 0.298 219 F C 2.280 178.104 175.800 0.040 0.000 1.104 219 F CA 2.013 60.081 58.000 0.113 0.000 1.232 219 F CB -0.257 38.874 39.000 0.218 0.000 0.987 219 F HN 0.224 nan 8.300 nan 0.000 0.475 220 D N -0.559 119.930 120.400 0.148 0.000 2.178 220 D HA -0.173 4.498 4.640 0.052 0.000 0.202 220 D C 2.433 178.695 176.300 -0.063 0.000 0.974 220 D CA 1.061 55.074 54.000 0.021 0.000 0.841 220 D CB -0.301 40.472 40.800 -0.044 0.000 0.953 220 D HN 0.319 nan 8.370 nan 0.000 0.478 221 M N 0.280 119.800 119.600 -0.133 0.000 2.132 221 M HA -0.066 4.445 4.480 0.052 0.000 0.263 221 M C 2.246 178.552 176.300 0.010 0.000 1.065 221 M CA 1.473 56.704 55.300 -0.115 0.000 1.122 221 M CB -0.353 32.151 32.600 -0.160 0.000 1.365 221 M HN 0.019 nan 8.290 nan 0.000 0.411 222 G N -0.400 108.420 108.800 0.033 0.000 2.421 222 G HA2 -0.187 3.805 3.960 0.052 0.000 0.216 222 G HA3 -0.187 3.805 3.960 0.052 0.000 0.216 222 G C 1.396 176.388 174.900 0.152 0.000 1.171 222 G CA 1.454 46.647 45.100 0.155 0.000 0.775 222 G HN 0.373 nan 8.290 nan 0.000 0.543 223 T N 0.486 115.057 114.554 0.028 0.000 2.708 223 T HA -0.110 4.272 4.350 0.052 0.000 0.266 223 T C 2.088 176.788 174.700 -0.001 0.000 1.037 223 T CA 1.455 63.565 62.100 0.017 0.000 1.146 223 T CB -0.251 68.631 68.868 0.023 0.000 0.865 223 T HN 0.518 nan 8.240 nan 0.000 0.435 224 E N 0.815 121.011 120.200 -0.007 0.000 2.097 224 E HA -0.153 4.228 4.350 0.052 0.000 0.196 224 E C 1.885 178.457 176.600 -0.047 0.000 1.000 224 E CA 1.043 57.428 56.400 -0.025 0.000 0.804 224 E CB -0.222 29.460 29.700 -0.031 0.000 0.740 224 E HN 0.465 nan 8.360 nan 0.000 0.454 225 L N -0.916 120.279 121.223 -0.045 0.000 2.554 225 L HA 0.114 4.485 4.340 0.052 0.000 0.226 225 L C 1.487 178.164 176.870 -0.321 0.000 1.137 225 L CA 0.566 55.326 54.840 -0.133 0.000 0.863 225 L CB 0.264 42.291 42.059 -0.053 0.000 0.985 225 L HN 0.472 nan 8.230 nan 0.000 0.451 226 G N -0.857 107.790 108.800 -0.254 0.000 2.168 226 G HA2 -0.240 3.751 3.960 0.052 0.000 0.197 226 G HA3 -0.240 3.751 3.960 0.052 0.000 0.197 226 G C 0.100 174.818 174.900 -0.304 0.000 0.997 226 G CA -0.684 44.252 45.100 -0.273 0.000 0.658 226 G HN 0.139 nan 8.290 nan 0.000 0.513 227 F N 0.670 120.590 119.950 -0.050 0.000 2.410 227 F HA 0.476 5.034 4.527 0.053 0.000 0.334 227 F C 0.968 176.733 175.800 -0.058 0.000 1.134 227 F CA -0.556 57.411 58.000 -0.055 0.000 1.227 227 F CB 0.768 39.728 39.000 -0.066 0.000 1.194 227 F HN 0.044 nan 8.300 nan 0.000 0.571 228 N N 3.401 122.204 118.700 0.172 0.000 2.663 228 N HA 0.102 4.874 4.740 0.052 0.000 0.250 228 N C -1.063 174.499 175.510 0.087 0.000 1.129 228 N CA -0.290 52.814 53.050 0.090 0.000 0.995 228 N CB 0.015 38.536 38.487 0.057 0.000 1.324 228 N HN 0.331 nan 8.380 nan 0.000 0.512 229 M N 3.215 122.805 119.600 -0.016 0.000 2.146 229 M HA 0.103 4.614 4.480 0.052 0.000 0.352 229 M C 0.824 177.151 176.300 0.045 0.000 1.343 229 M CA 0.076 55.233 55.300 -0.238 0.000 1.115 229 M CB 0.316 32.407 32.600 -0.848 0.000 1.657 229 M HN 0.597 nan 8.290 nan 0.000 0.471 230 H N 2.945 122.051 119.070 0.059 0.000 3.650 230 H HA 0.436 5.023 4.556 0.052 0.000 0.260 230 H C -0.852 174.647 175.328 0.285 0.000 1.194 230 H CA -0.046 56.142 56.048 0.234 0.000 1.135 230 H CB 0.644 30.486 29.762 0.133 0.000 1.612 230 H HN 0.572 nan 8.280 nan 0.000 0.703 231 I N 2.249 122.808 120.570 -0.018 0.000 2.466 231 I HA 0.240 4.441 4.170 0.052 0.000 0.289 231 I C -1.270 174.919 176.117 0.120 0.000 1.026 231 I CA -1.190 60.053 61.300 -0.095 0.000 1.078 231 I CB 2.839 40.664 38.000 -0.292 0.000 1.249 231 I HN -0.021 nan 8.210 nan 0.000 0.429 232 L N 6.489 127.672 121.223 -0.067 0.000 2.313 232 L HA 0.567 4.938 4.340 0.052 0.000 0.283 232 L C -0.977 175.776 176.870 -0.195 0.000 1.013 232 L CA 0.108 54.822 54.840 -0.210 0.000 0.816 232 L CB 1.348 42.997 42.059 -0.684 0.000 1.236 232 L HN 0.454 nan 8.230 nan 0.000 0.419 233 D N 4.590 124.879 120.400 -0.186 0.000 2.440 233 D HA 0.248 4.919 4.640 0.052 0.000 0.239 233 D C 0.547 176.596 176.300 -0.418 0.000 1.084 233 D CA -0.349 53.521 54.000 -0.217 0.000 0.843 233 D CB 0.991 41.679 40.800 -0.186 0.000 1.097 233 D HN 0.610 nan 8.370 nan 0.000 0.531 234 I N 1.210 121.543 120.570 -0.395 0.000 3.861 234 I HA 0.487 4.688 4.170 0.052 0.000 0.329 234 I C 1.020 176.863 176.117 -0.456 0.000 1.321 234 I CA -0.181 60.635 61.300 -0.807 0.000 1.126 234 I CB -0.244 37.676 38.000 -0.132 0.000 1.018 234 I HN 0.443 nan 8.210 nan 0.000 0.407 235 G N 1.005 109.707 108.800 -0.163 0.000 2.598 235 G HA2 -0.057 3.935 3.960 0.052 0.000 0.244 235 G HA3 -0.057 3.935 3.960 0.052 0.000 0.244 235 G C -0.003 175.127 174.900 0.384 0.000 1.302 235 G CA -0.372 44.801 45.100 0.121 0.000 0.903 235 G HN 0.830 nan 8.290 nan 0.000 0.575 236 G N -3.250 105.849 108.800 0.498 0.000 3.119 236 G HA2 0.786 4.777 3.960 0.052 0.000 0.206 236 G HA3 0.786 4.777 3.960 0.052 0.000 0.206 236 G C 1.150 176.050 174.900 -0.000 0.000 1.313 236 G CA 0.989 46.343 45.100 0.424 0.000 1.010 236 G HN 2.574 nan 8.290 nan 0.000 0.578 237 G N -2.162 106.685 108.800 0.079 0.000 2.192 237 G HA2 -0.149 3.842 3.960 0.052 0.000 0.193 237 G HA3 -0.149 3.842 3.960 0.052 0.000 0.193 237 G C 0.200 175.141 174.900 0.069 0.000 0.999 237 G CA -0.122 44.964 45.100 -0.023 0.000 0.659 237 G HN 0.596 nan 8.290 nan 0.000 0.503 238 F N 3.020 123.205 119.950 0.391 0.000 2.518 238 F HA 0.438 4.996 4.527 0.052 0.000 0.359 238 F C -1.010 175.012 175.800 0.370 0.000 1.118 238 F CA -1.722 56.514 58.000 0.393 0.000 1.287 238 F CB 0.292 39.537 39.000 0.408 0.000 1.132 238 F HN -0.096 nan 8.300 nan 0.000 0.587 239 P HA 0.128 nan 4.420 nan 0.000 0.275 239 P C 0.214 177.692 177.300 0.296 0.000 1.227 239 P CA -0.179 63.128 63.100 0.344 0.000 0.781 239 P CB 1.132 33.007 31.700 0.290 0.000 0.906 240 G N 1.049 109.949 108.800 0.168 0.000 3.519 240 G HA2 0.218 4.209 3.960 0.052 0.000 0.269 240 G HA3 0.218 4.209 3.960 0.052 0.000 0.269 240 G C 0.205 175.101 174.900 -0.007 0.000 1.028 240 G CA -0.001 45.096 45.100 -0.005 0.000 0.809 240 G HN 0.661 nan 8.290 nan 0.000 0.521 241 T N -3.864 110.726 114.554 0.059 0.000 2.907 241 T HA 0.470 4.851 4.350 0.052 0.000 0.290 241 T C 0.825 175.566 174.700 0.068 0.000 1.066 241 T CA -0.838 61.298 62.100 0.061 0.000 1.012 241 T CB 2.230 71.151 68.868 0.089 0.000 1.184 241 T HN -0.049 nan 8.240 nan 0.000 0.522 242 R N -0.104 120.433 120.500 0.061 0.000 2.240 242 R HA 0.071 4.442 4.340 0.052 0.000 0.203 242 R C 0.845 177.188 176.300 0.071 0.000 1.011 242 R CA 0.652 56.789 56.100 0.063 0.000 1.007 242 R CB -0.193 30.137 30.300 0.050 0.000 0.911 242 R HN 0.647 nan 8.270 nan 0.000 0.468 243 D N 1.444 121.891 120.400 0.078 0.000 2.178 243 D HA -0.023 4.648 4.640 0.052 0.000 0.202 243 D C 0.452 176.803 176.300 0.084 0.000 0.974 243 D CA 0.719 54.767 54.000 0.081 0.000 0.841 243 D CB -0.049 40.804 40.800 0.088 0.000 0.953 243 D HN 0.172 nan 8.370 nan 0.000 0.478 244 A N 1.372 124.250 122.820 0.096 0.000 2.565 244 A HA 0.104 4.455 4.320 0.052 0.000 0.237 244 A C -1.038 176.601 177.584 0.092 0.000 1.053 244 A CA -0.681 51.418 52.037 0.103 0.000 0.755 244 A CB 0.212 19.291 19.000 0.131 0.000 0.980 244 A HN 0.079 nan 8.150 nan 0.000 0.506 245 P HA -0.032 nan 4.420 nan 0.000 0.215 245 P C 0.415 177.759 177.300 0.073 0.000 1.157 245 P CA 0.542 63.683 63.100 0.068 0.000 0.856 245 P CB -0.010 31.724 31.700 0.058 0.000 0.786 246 L N 1.278 122.552 121.223 0.086 0.000 2.283 246 L HA 0.208 4.579 4.340 0.052 0.000 0.287 246 L C 0.341 177.286 176.870 0.124 0.000 1.073 246 L CA -0.362 54.534 54.840 0.093 0.000 0.822 246 L CB -0.084 42.034 42.059 0.098 0.000 1.186 246 L HN -0.198 nan 8.230 nan 0.000 0.436 247 K N 3.783 124.248 120.400 0.109 0.000 2.168 247 K HA 0.038 4.389 4.320 0.052 0.000 0.258 247 K C 0.751 177.458 176.600 0.178 0.000 1.010 247 K CA -0.347 56.027 56.287 0.145 0.000 0.929 247 K CB 0.783 33.345 32.500 0.103 0.000 0.998 247 K HN 0.552 nan 8.250 nan 0.000 0.479 248 F N 2.198 122.210 119.950 0.103 0.000 2.216 248 F HA -0.160 4.399 4.527 0.052 0.000 0.300 248 F C 1.776 177.571 175.800 -0.008 0.000 1.085 248 F CA 1.734 59.791 58.000 0.095 0.000 1.326 248 F CB 0.122 39.235 39.000 0.188 0.000 1.027 248 F HN 0.636 nan 8.300 nan 0.000 0.497 249 E N 0.447 120.597 120.200 -0.082 0.000 2.047 249 E HA -0.225 4.156 4.350 0.052 0.000 0.191 249 E C 2.192 178.652 176.600 -0.234 0.000 0.987 249 E CA 1.752 58.029 56.400 -0.205 0.000 0.799 249 E CB -0.369 29.304 29.700 -0.044 0.000 0.752 249 E HN 0.737 nan 8.360 nan 0.000 0.449 250 E N 0.279 120.401 120.200 -0.129 0.000 2.152 250 E HA -0.129 4.253 4.350 0.052 0.000 0.192 250 E C 2.041 178.556 176.600 -0.141 0.000 0.983 250 E CA 0.733 57.069 56.400 -0.107 0.000 0.818 250 E CB -0.285 29.391 29.700 -0.040 0.000 0.758 250 E HN 0.249 nan 8.360 nan 0.000 0.467 251 I N 2.028 122.496 120.570 -0.171 0.000 2.179 251 I HA -0.264 3.937 4.170 0.052 0.000 0.242 251 I C 2.741 178.639 176.117 -0.365 0.000 1.088 251 I CA 1.306 62.474 61.300 -0.220 0.000 1.357 251 I CB -0.337 37.560 38.000 -0.172 0.000 1.051 251 I HN 0.222 nan 8.210 nan 0.000 0.409 252 A N 0.742 123.227 122.820 -0.558 0.000 1.933 252 A HA -0.140 4.212 4.320 0.052 0.000 0.218 252 A C 2.410 179.776 177.584 -0.364 0.000 1.175 252 A CA 1.895 53.565 52.037 -0.613 0.000 0.628 252 A CB -1.406 17.051 19.000 -0.905 0.000 0.814 252 A HN 0.486 nan 8.150 nan 0.000 0.444 253 G N -0.699 107.936 108.800 -0.275 0.000 2.418 253 G HA2 -0.096 3.895 3.960 0.052 0.000 0.217 253 G HA3 -0.096 3.895 3.960 0.052 0.000 0.217 253 G C 1.470 176.298 174.900 -0.119 0.000 1.158 253 G CA 1.204 46.200 45.100 -0.172 0.000 0.771 253 G HN 0.324 nan 8.290 nan 0.000 0.545 254 V N 0.838 120.689 119.914 -0.105 0.000 2.548 254 V HA -0.053 4.098 4.120 0.052 0.000 0.249 254 V C 2.715 178.793 176.094 -0.026 0.000 1.055 254 V CA 1.098 63.372 62.300 -0.043 0.000 1.065 254 V CB -0.225 31.595 31.823 -0.006 0.000 0.681 254 V HN 0.372 nan 8.190 nan 0.000 0.462 255 I N 0.396 120.912 120.570 -0.089 0.000 2.202 255 I HA -0.232 3.969 4.170 0.052 0.000 0.242 255 I C 2.212 178.307 176.117 -0.036 0.000 1.091 255 I CA 1.842 63.110 61.300 -0.054 0.000 1.368 255 I CB -0.455 37.447 38.000 -0.162 0.000 1.058 255 I HN 0.390 nan 8.210 nan 0.000 0.410 256 N N 0.643 119.286 118.700 -0.095 0.000 2.120 256 N HA -0.185 4.586 4.740 0.052 0.000 0.188 256 N C 1.557 177.053 175.510 -0.023 0.000 1.024 256 N CA 1.206 54.213 53.050 -0.072 0.000 0.852 256 N CB -0.121 38.298 38.487 -0.113 0.000 1.003 256 N HN 0.272 nan 8.380 nan 0.000 0.424 257 N N 0.877 119.564 118.700 -0.021 0.000 2.084 257 N HA -0.059 4.712 4.740 0.052 0.000 0.190 257 N C 1.582 177.114 175.510 0.036 0.000 1.030 257 N CA 1.159 54.207 53.050 -0.003 0.000 0.849 257 N CB -0.332 38.150 38.487 -0.009 0.000 1.012 257 N HN 0.215 nan 8.380 nan 0.000 0.423 258 A N -0.113 122.759 122.820 0.088 0.000 2.015 258 A HA -0.031 4.321 4.320 0.052 0.000 0.219 258 A C 1.943 179.683 177.584 0.260 0.000 1.163 258 A CA 0.841 53.003 52.037 0.209 0.000 0.646 258 A CB -0.398 18.740 19.000 0.229 0.000 0.806 258 A HN 0.136 nan 8.150 nan 0.000 0.448 259 L N -0.412 120.913 121.223 0.170 0.000 2.044 259 L HA -0.064 4.307 4.340 0.052 0.000 0.205 259 L C 2.388 179.343 176.870 0.141 0.000 1.075 259 L CA 2.238 57.192 54.840 0.189 0.000 0.747 259 L CB -0.988 41.126 42.059 0.090 0.000 0.903 259 L HN 0.507 nan 8.230 nan 0.000 0.435 260 E N 0.093 120.329 120.200 0.060 0.000 2.058 260 E HA -0.276 4.105 4.350 0.052 0.000 0.194 260 E C 2.284 178.872 176.600 -0.020 0.000 0.997 260 E CA 1.766 58.177 56.400 0.017 0.000 0.801 260 E CB -0.118 29.578 29.700 -0.008 0.000 0.746 260 E HN 0.324 nan 8.360 nan 0.000 0.450 261 K N -1.508 118.854 120.400 -0.063 0.000 2.002 261 K HA -0.174 4.178 4.320 0.052 0.000 0.209 261 K C 1.821 178.234 176.600 -0.312 0.000 1.048 261 K CA 1.883 58.033 56.287 -0.229 0.000 0.930 261 K CB -0.159 32.119 32.500 -0.370 0.000 0.714 261 K HN 0.312 nan 8.250 nan 0.000 0.438 262 H N -2.633 116.424 119.070 -0.021 0.000 2.557 262 H HA 0.170 4.758 4.556 0.052 0.000 0.281 262 H C -0.161 174.923 175.328 -0.407 0.000 0.990 262 H CA 0.413 56.357 56.048 -0.173 0.000 1.278 262 H CB 0.586 30.285 29.762 -0.105 0.000 1.451 262 H HN 0.000 nan 8.280 nan 0.000 0.516 263 F N 2.392 122.375 119.950 0.055 0.000 2.542 263 F HA 0.287 4.846 4.527 0.052 0.000 0.323 263 F C -2.381 173.411 175.800 -0.013 0.000 1.411 263 F CA -2.521 55.465 58.000 -0.023 0.000 1.124 263 F CB 0.808 39.763 39.000 -0.075 0.000 1.331 263 F HN -0.054 nan 8.300 nan 0.000 0.560 264 P HA 0.111 nan 4.420 nan 0.000 0.270 264 P C -2.492 174.854 177.300 0.077 0.000 1.223 264 P CA -1.200 61.936 63.100 0.060 0.000 0.785 264 P CB 0.071 31.782 31.700 0.018 0.000 0.923 265 P HA 0.043 nan 4.420 nan 0.000 0.263 265 P C -0.408 176.935 177.300 0.071 0.000 1.175 265 P CA 1.116 64.254 63.100 0.064 0.000 0.761 265 P CB 0.162 31.888 31.700 0.044 0.000 0.794 266 D N 2.162 122.614 120.400 0.087 0.000 2.931 266 D HA 0.084 4.755 4.640 0.052 0.000 0.215 266 D C 0.764 177.127 176.300 0.104 0.000 1.297 266 D CA -0.476 53.583 54.000 0.097 0.000 0.892 266 D CB 1.266 42.141 40.800 0.126 0.000 1.642 266 D HN 0.073 nan 8.370 nan 0.000 0.560 267 L N 2.279 123.556 121.223 0.090 0.000 2.191 267 L HA -0.112 4.259 4.340 0.052 0.000 0.212 267 L C 1.850 178.788 176.870 0.112 0.000 1.103 267 L CA 0.780 55.673 54.840 0.089 0.000 0.769 267 L CB -0.158 41.942 42.059 0.068 0.000 0.908 267 L HN 0.192 nan 8.230 nan 0.000 0.438 268 K N 0.046 120.525 120.400 0.130 0.000 2.365 268 K HA 0.093 4.444 4.320 0.052 0.000 0.197 268 K C 0.407 177.158 176.600 0.252 0.000 1.042 268 K CA 0.267 56.654 56.287 0.166 0.000 0.987 268 K CB -0.326 32.267 32.500 0.156 0.000 0.779 268 K HN 0.101 nan 8.250 nan 0.000 0.484 269 L N 1.446 122.803 121.223 0.222 0.000 2.275 269 L HA 0.265 4.636 4.340 0.052 0.000 0.288 269 L C -0.860 176.105 176.870 0.158 0.000 1.046 269 L CA 0.207 55.183 54.840 0.227 0.000 0.805 269 L CB 1.539 43.724 42.059 0.210 0.000 1.193 269 L HN -0.088 nan 8.230 nan 0.000 0.426 270 T N 6.320 120.947 114.554 0.123 0.000 2.792 270 T HA 0.564 4.946 4.350 0.052 0.000 0.280 270 T C -0.218 174.485 174.700 0.005 0.000 0.990 270 T CA -0.381 61.764 62.100 0.075 0.000 0.960 270 T CB 0.946 69.864 68.868 0.082 0.000 0.939 270 T HN 0.311 nan 8.240 nan 0.000 0.439 271 I N 3.418 123.994 120.570 0.010 0.000 2.385 271 I HA 0.595 4.796 4.170 0.052 0.000 0.294 271 I C -0.004 176.136 176.117 0.040 0.000 0.988 271 I CA -0.785 60.495 61.300 -0.034 0.000 1.265 271 I CB 1.232 39.206 38.000 -0.044 0.000 1.388 271 I HN 0.326 nan 8.210 nan 0.000 0.480 272 V N 4.317 124.240 119.914 0.015 0.000 3.049 272 V HA 0.887 5.038 4.120 0.052 0.000 0.309 272 V C -0.376 175.779 176.094 0.101 0.000 1.148 272 V CA -0.477 61.871 62.300 0.081 0.000 0.990 272 V CB 2.427 34.198 31.823 -0.087 0.000 1.039 272 V HN 0.987 nan 8.190 nan 0.000 0.430 273 A N 2.800 125.758 122.820 0.230 0.000 2.532 273 A HA 0.904 5.255 4.320 0.052 0.000 0.290 273 A C -0.801 176.933 177.584 0.251 0.000 1.143 273 A CA -0.563 51.644 52.037 0.284 0.000 0.728 273 A CB 1.785 21.108 19.000 0.538 0.000 1.317 273 A HN 0.799 nan 8.150 nan 0.000 0.414 274 E N 1.273 121.640 120.200 0.278 0.000 3.896 274 E HA 0.230 4.611 4.350 0.052 0.000 0.217 274 E C -2.651 174.121 176.600 0.286 0.000 1.150 274 E CA -1.584 54.943 56.400 0.212 0.000 1.338 274 E CB 0.848 30.612 29.700 0.107 0.000 1.242 274 E HN 0.452 nan 8.360 nan 0.000 0.435 275 P HA 0.050 nan 4.420 nan 0.000 0.276 275 P C 0.204 177.724 177.300 0.367 0.000 1.230 275 P CA 0.227 63.578 63.100 0.419 0.000 0.776 275 P CB 2.091 33.884 31.700 0.156 0.000 0.888 276 G N 3.875 112.899 108.800 0.374 0.000 2.531 276 G HA2 -0.031 3.960 3.960 0.052 0.000 0.210 276 G HA3 -0.031 3.960 3.960 0.052 0.000 0.210 276 G C 1.295 176.411 174.900 0.360 0.000 1.547 276 G CA -0.137 45.108 45.100 0.243 0.000 0.740 276 G HN 0.511 nan 8.290 nan 0.000 0.611 277 R N -0.587 120.108 120.500 0.325 0.000 2.152 277 R HA -0.069 4.302 4.340 0.052 0.000 0.232 277 R C 2.157 178.603 176.300 0.242 0.000 1.117 277 R CA 1.598 57.858 56.100 0.266 0.000 0.981 277 R CB -0.977 29.524 30.300 0.334 0.000 0.870 277 R HN 0.401 nan 8.270 nan 0.000 0.451 278 Y N 1.193 121.607 120.300 0.190 0.000 2.114 278 Y HA -0.325 4.256 4.550 0.051 0.000 0.282 278 Y C 1.557 177.395 175.900 -0.103 0.000 1.165 278 Y CA 1.849 59.960 58.100 0.018 0.000 1.148 278 Y CB -0.460 37.971 38.460 -0.048 0.000 0.972 278 Y HN 0.034 nan 8.280 nan 0.000 0.504 279 Y N -1.242 119.091 120.300 0.055 0.000 2.395 279 Y HA -0.080 4.501 4.550 0.051 0.000 0.293 279 Y C 2.299 178.131 175.900 -0.115 0.000 1.123 279 Y CA 1.515 59.558 58.100 -0.096 0.000 1.227 279 Y CB 0.194 38.612 38.460 -0.070 0.000 1.012 279 Y HN 0.173 nan 8.280 nan 0.000 0.552 280 V N -5.147 114.837 119.914 0.118 0.000 3.548 280 V HA 0.442 4.593 4.120 0.052 0.000 0.279 280 V C 1.826 177.975 176.094 0.092 0.000 1.446 280 V CA 0.459 62.822 62.300 0.105 0.000 1.023 280 V CB -0.312 31.558 31.823 0.079 0.000 0.820 280 V HN 0.086 nan 8.190 nan 0.000 0.438 281 A N 2.570 125.426 122.820 0.060 0.000 1.873 281 A HA -0.190 4.161 4.320 0.052 0.000 0.218 281 A C 2.438 180.081 177.584 0.099 0.000 1.193 281 A CA 2.958 55.039 52.037 0.073 0.000 0.629 281 A CB -1.023 18.031 19.000 0.090 0.000 0.826 281 A HN 1.110 nan 8.150 nan 0.000 0.447 282 S N -0.756 114.982 115.700 0.063 0.000 2.527 282 S HA 0.371 4.872 4.470 0.052 0.000 0.222 282 S C 1.760 176.413 174.600 0.089 0.000 0.985 282 S CA 0.823 59.062 58.200 0.066 0.000 0.921 282 S CB -0.187 63.021 63.200 0.012 0.000 0.772 282 S HN 0.840 nan 8.310 nan 0.000 0.529 283 A N 0.455 123.352 122.820 0.128 0.000 2.119 283 A HA 0.371 4.722 4.320 0.052 0.000 0.217 283 A C 0.273 177.893 177.584 0.059 0.000 1.153 283 A CA 0.331 52.423 52.037 0.093 0.000 0.692 283 A CB -0.405 18.658 19.000 0.106 0.000 0.799 283 A HN 0.493 nan 8.150 nan 0.000 0.458 284 F N -0.328 119.628 119.950 0.010 0.000 2.443 284 F HA 0.493 5.053 4.527 0.054 0.000 0.335 284 F C 0.211 176.099 175.800 0.146 0.000 1.104 284 F CA -0.377 57.658 58.000 0.059 0.000 1.013 284 F CB 2.032 41.001 39.000 -0.052 0.000 1.136 284 F HN -0.256 nan 8.300 nan 0.000 0.470 285 T N 4.692 119.428 114.554 0.302 0.000 2.824 285 T HA 0.482 4.863 4.350 0.052 0.000 0.282 285 T C -1.198 173.620 174.700 0.196 0.000 0.993 285 T CA -0.477 61.753 62.100 0.217 0.000 0.967 285 T CB 1.380 70.296 68.868 0.081 0.000 0.960 285 T HN 0.330 nan 8.240 nan 0.000 0.441 286 L N 3.602 124.880 121.223 0.091 0.000 2.289 286 L HA 0.796 5.167 4.340 0.052 0.000 0.285 286 L C -0.276 176.497 176.870 -0.162 0.000 1.049 286 L CA -0.463 54.227 54.840 -0.250 0.000 0.804 286 L CB 0.592 42.412 42.059 -0.398 0.000 1.195 286 L HN 0.760 nan 8.230 nan 0.000 0.428 287 A N 5.065 127.625 122.820 -0.433 0.000 2.288 287 A HA 0.746 5.097 4.320 0.052 0.000 0.320 287 A C -1.190 176.387 177.584 -0.011 0.000 1.217 287 A CA -0.515 51.304 52.037 -0.362 0.000 0.840 287 A CB 1.399 19.700 19.000 -1.165 0.000 1.179 287 A HN 0.612 nan 8.150 nan 0.000 0.504 288 V N 2.714 122.815 119.914 0.312 0.000 2.789 288 V HA 0.414 4.565 4.120 0.052 0.000 0.311 288 V C -0.472 175.711 176.094 0.148 0.000 1.073 288 V CA -0.830 61.632 62.300 0.271 0.000 0.921 288 V CB 2.204 34.192 31.823 0.275 0.000 1.009 288 V HN 1.048 nan 8.190 nan 0.000 0.426 289 N N 2.985 121.572 118.700 -0.188 0.000 2.456 289 N HA 0.452 5.223 4.740 0.052 0.000 0.288 289 N C -0.765 174.594 175.510 -0.251 0.000 1.059 289 N CA -0.444 52.260 53.050 -0.577 0.000 0.946 289 N CB 1.741 39.732 38.487 -0.827 0.000 1.150 289 N HN 0.461 nan 8.380 nan 0.000 0.479 290 V N 5.931 125.701 119.914 -0.240 0.000 2.403 290 V HA 0.025 4.176 4.120 0.052 0.000 0.265 290 V C 1.459 177.513 176.094 -0.067 0.000 1.034 290 V CA 0.167 62.414 62.300 -0.088 0.000 1.036 290 V CB -0.515 31.249 31.823 -0.098 0.000 1.032 290 V HN 0.667 nan 8.190 nan 0.000 0.478 291 I N 2.348 122.919 120.570 0.002 0.000 3.427 291 I HA 0.594 4.795 4.170 0.052 0.000 0.288 291 I C 0.836 176.975 176.117 0.038 0.000 1.249 291 I CA 0.554 61.852 61.300 -0.004 0.000 1.421 291 I CB 0.185 38.180 38.000 -0.008 0.000 1.086 291 I HN 0.537 nan 8.210 nan 0.000 0.448 292 A N 1.159 124.057 122.820 0.130 0.000 2.599 292 A HA 0.772 5.123 4.320 0.052 0.000 0.290 292 A C -1.236 176.543 177.584 0.324 0.000 1.101 292 A CA -0.694 51.432 52.037 0.150 0.000 0.674 292 A CB 1.600 20.596 19.000 -0.007 0.000 1.277 292 A HN 0.225 nan 8.150 nan 0.000 0.419 293 K N 0.154 120.710 120.400 0.260 0.000 2.557 293 K HA 0.704 5.055 4.320 0.052 0.000 0.257 293 K C -1.669 175.034 176.600 0.173 0.000 0.933 293 K CA -0.118 56.319 56.287 0.251 0.000 0.820 293 K CB 2.070 34.717 32.500 0.244 0.000 1.330 293 K HN 1.770 nan 8.250 nan 0.000 0.432 294 A N 3.188 126.086 122.820 0.130 0.000 2.398 294 A HA 0.608 4.959 4.320 0.052 0.000 0.301 294 A C -1.175 176.409 177.584 0.000 0.000 1.041 294 A CA -0.697 51.382 52.037 0.069 0.000 0.711 294 A CB 1.548 20.595 19.000 0.078 0.000 1.240 294 A HN 0.345 nan 8.150 nan 0.000 0.420 295 V N 1.614 121.501 119.914 -0.045 0.000 2.617 295 V HA 0.834 4.986 4.120 0.052 0.000 0.298 295 V C 0.726 176.679 176.094 -0.235 0.000 1.048 295 V CA 0.235 62.398 62.300 -0.228 0.000 0.964 295 V CB 1.319 33.037 31.823 -0.176 0.000 1.004 295 V HN 1.226 nan 8.190 nan 0.000 0.466 313 S N 1.217 116.728 115.700 -0.315 0.000 2.689 313 S HA 0.888 5.389 4.470 0.052 0.000 0.306 313 S C -0.862 173.343 174.600 -0.659 0.000 1.104 313 S CA -0.298 57.723 58.200 -0.297 0.000 0.973 313 S CB 1.246 64.346 63.200 -0.167 0.000 1.121 313 S HN 0.332 nan 8.310 nan 0.000 0.523 314 F N 0.785 120.604 119.950 -0.218 0.000 2.599 314 F HA 0.577 5.135 4.527 0.051 0.000 0.311 314 F C -0.268 175.263 175.800 -0.448 0.000 1.076 314 F CA -0.759 56.995 58.000 -0.411 0.000 0.937 314 F CB 1.729 40.353 39.000 -0.627 0.000 1.282 314 F HN 0.209 nan 8.300 nan 0.000 0.460 315 M N 2.998 122.429 119.600 -0.281 0.000 2.134 315 M HA 0.401 4.912 4.480 0.052 0.000 0.310 315 M C -1.779 174.317 176.300 -0.340 0.000 0.966 315 M CA -0.435 54.739 55.300 -0.210 0.000 0.922 315 M CB 1.605 34.139 32.600 -0.110 0.000 1.537 315 M HN 0.482 nan 8.290 nan 0.000 0.424 316 Y N 1.964 122.290 120.300 0.043 0.000 2.341 316 Y HA 0.486 5.067 4.550 0.051 0.000 0.337 316 Y C -0.883 174.980 175.900 -0.060 0.000 1.014 316 Y CA -0.806 57.314 58.100 0.034 0.000 1.111 316 Y CB 1.157 39.639 38.460 0.036 0.000 1.194 316 Y HN 0.441 nan 8.280 nan 0.000 0.462 317 Y N 2.420 122.877 120.300 0.262 0.000 2.330 317 Y HA 0.539 5.119 4.550 0.050 0.000 0.336 317 Y C 0.162 176.124 175.900 0.104 0.000 1.036 317 Y CA -1.197 57.010 58.100 0.179 0.000 1.125 317 Y CB 1.237 39.748 38.460 0.084 0.000 1.194 317 Y HN 0.397 nan 8.280 nan 0.000 0.469 318 V N -0.363 119.664 119.914 0.188 0.000 3.113 318 V HA 0.551 4.703 4.120 0.052 0.000 0.316 318 V C -0.088 176.020 176.094 0.023 0.000 1.125 318 V CA -1.185 61.167 62.300 0.086 0.000 1.026 318 V CB 2.158 34.034 31.823 0.089 0.000 1.080 318 V HN 0.789 nan 8.190 nan 0.000 0.444 319 N N -0.087 118.604 118.700 -0.014 0.000 2.346 319 N HA 0.283 5.054 4.740 0.052 0.000 0.225 319 N C -0.577 174.911 175.510 -0.037 0.000 1.144 319 N CA -0.058 52.943 53.050 -0.081 0.000 0.837 319 N CB -0.151 38.309 38.487 -0.046 0.000 1.069 319 N HN 0.816 nan 8.380 nan 0.000 0.487 320 D N -1.703 118.718 120.400 0.035 0.000 2.753 320 D HA 0.703 5.375 4.640 0.052 0.000 0.224 320 D C -0.583 175.851 176.300 0.224 0.000 1.213 320 D CA -0.385 53.688 54.000 0.121 0.000 0.833 320 D CB 2.165 43.041 40.800 0.127 0.000 1.607 320 D HN 0.209 nan 8.370 nan 0.000 0.463 321 G N -0.438 108.541 108.800 0.297 0.000 2.753 321 G HA2 0.343 4.334 3.960 0.052 0.000 0.303 321 G HA3 0.343 4.334 3.960 0.052 0.000 0.303 321 G C 0.770 175.860 174.900 0.317 0.000 1.242 321 G CA 0.039 45.308 45.100 0.282 0.000 0.810 321 G HN 0.611 nan 8.290 nan 0.000 0.515 322 V N -1.989 118.031 119.914 0.176 0.000 2.759 322 V HA -0.003 4.149 4.120 0.052 0.000 0.256 322 V C 1.967 178.046 176.094 -0.026 0.000 1.080 322 V CA 1.743 64.073 62.300 0.049 0.000 1.101 322 V CB -1.168 30.585 31.823 -0.117 0.000 0.698 322 V HN 0.560 nan 8.190 nan 0.000 0.477 323 Y N 1.874 122.282 120.300 0.181 0.000 2.457 323 Y HA 0.388 4.959 4.550 0.036 0.000 0.292 323 Y C 2.312 178.328 175.900 0.195 0.000 1.125 323 Y CA 0.938 59.152 58.100 0.190 0.000 1.254 323 Y CB -0.341 38.288 38.460 0.282 0.000 1.012 323 Y HN 0.413 nan 8.280 nan 0.000 0.555 324 G N -1.109 107.880 108.800 0.314 0.000 3.411 324 G HA2 0.010 4.002 3.960 0.052 0.000 0.186 324 G HA3 0.010 4.002 3.960 0.052 0.000 0.186 324 G C 1.415 176.388 174.900 0.123 0.000 1.766 324 G CA 0.350 45.579 45.100 0.216 0.000 0.971 324 G HN 0.132 nan 8.290 nan 0.000 0.590 325 S N 0.354 116.066 115.700 0.020 0.000 2.383 325 S HA -0.014 4.487 4.470 0.052 0.000 0.227 325 S C 1.659 176.114 174.600 -0.242 0.000 1.026 325 S CA 0.949 59.072 58.200 -0.129 0.000 0.981 325 S CB -0.327 62.681 63.200 -0.320 0.000 0.818 325 S HN 0.326 nan 8.310 nan 0.000 0.472 326 F N 2.924 122.866 119.950 -0.012 0.000 2.725 326 F HA 0.119 4.675 4.527 0.049 0.000 0.303 326 F C 1.667 177.464 175.800 -0.004 0.000 1.167 326 F CA -0.227 57.742 58.000 -0.051 0.000 1.403 326 F CB -1.104 37.809 39.000 -0.145 0.000 1.077 326 F HN 0.304 nan 8.300 nan 0.000 0.537 327 N N 0.214 119.005 118.700 0.151 0.000 2.289 327 N HA -0.234 4.537 4.740 0.052 0.000 0.184 327 N C 1.845 177.493 175.510 0.230 0.000 1.016 327 N CA 1.338 54.500 53.050 0.186 0.000 0.872 327 N CB -0.948 37.661 38.487 0.204 0.000 0.973 327 N HN 0.400 nan 8.380 nan 0.000 0.433 328 C N -0.457 118.947 119.300 0.174 0.000 2.403 328 C HA -0.028 4.463 4.460 0.052 0.000 0.282 328 C C 2.367 177.438 174.990 0.134 0.000 1.297 328 C CA -0.006 59.116 59.018 0.173 0.000 1.785 328 C CB -1.713 26.120 27.740 0.154 0.000 1.963 328 C HN 0.526 nan 8.230 nan 0.000 0.507 329 I N 0.289 120.922 120.570 0.106 0.000 2.226 329 I HA -0.168 4.033 4.170 0.052 0.000 0.245 329 I C 2.655 178.737 176.117 -0.059 0.000 1.100 329 I CA 1.473 62.792 61.300 0.032 0.000 1.374 329 I CB -0.338 37.667 38.000 0.010 0.000 1.057 329 I HN 0.268 nan 8.210 nan 0.000 0.413 330 L N -0.922 120.252 121.223 -0.082 0.000 2.102 330 L HA -0.099 4.272 4.340 0.052 0.000 0.202 330 L C 2.137 178.845 176.870 -0.271 0.000 1.076 330 L CA 1.815 56.509 54.840 -0.242 0.000 0.761 330 L CB -0.879 40.963 42.059 -0.361 0.000 0.921 330 L HN 0.142 nan 8.230 nan 0.000 0.444 331 Y N -1.813 118.448 120.300 -0.065 0.000 2.490 331 Y HA -0.008 4.564 4.550 0.038 0.000 0.285 331 Y C 1.449 177.358 175.900 0.015 0.000 1.117 331 Y CA 0.723 58.804 58.100 -0.031 0.000 1.262 331 Y CB 0.248 38.704 38.460 -0.008 0.000 1.043 331 Y HN 0.147 nan 8.280 nan 0.000 0.553 332 D N -2.057 118.452 120.400 0.181 0.000 2.563 332 D HA 0.100 4.771 4.640 0.052 0.000 0.237 332 D C -0.586 175.876 176.300 0.270 0.000 1.282 332 D CA 0.020 54.124 54.000 0.172 0.000 0.816 332 D CB -0.278 40.563 40.800 0.068 0.000 1.066 332 D HN 0.141 nan 8.370 nan 0.000 0.501 333 H N -1.296 117.779 119.070 0.009 0.000 2.820 333 H HA -0.188 4.400 4.556 0.053 0.000 0.295 333 H C 0.074 175.421 175.328 0.032 0.000 1.187 333 H CA 0.621 56.673 56.048 0.008 0.000 1.144 333 H CB -2.075 27.687 29.762 -0.001 0.000 1.354 333 H HN 0.243 nan 8.280 nan 0.000 0.395 334 A N 0.580 123.478 122.820 0.130 0.000 2.363 334 A HA 0.602 4.953 4.320 0.052 0.000 0.270 334 A C 0.395 178.039 177.584 0.101 0.000 1.121 334 A CA 0.086 52.200 52.037 0.128 0.000 0.800 334 A CB 0.834 19.920 19.000 0.143 0.000 1.052 334 A HN 0.656 nan 8.150 nan 0.000 0.493 335 V N 3.762 123.740 119.914 0.105 0.000 2.495 335 V HA 0.786 4.938 4.120 0.052 0.000 0.298 335 V C -0.292 175.871 176.094 0.114 0.000 1.031 335 V CA -0.204 62.149 62.300 0.088 0.000 0.871 335 V CB 1.278 33.147 31.823 0.076 0.000 0.988 335 V HN 1.464 nan 8.190 nan 0.000 0.432 336 V N 4.042 124.024 119.914 0.114 0.000 3.046 336 V HA 0.801 4.952 4.120 0.052 0.000 0.316 336 V C -0.587 175.553 176.094 0.077 0.000 1.104 336 V CA -1.105 61.305 62.300 0.183 0.000 1.006 336 V CB 2.184 34.211 31.823 0.341 0.000 1.058 336 V HN 1.024 nan 8.190 nan 0.000 0.440 337 R N 2.064 122.585 120.500 0.036 0.000 2.502 337 R HA 0.542 4.914 4.340 0.052 0.000 0.300 337 R C -3.028 172.984 176.300 -0.481 0.000 0.984 337 R CA -1.637 54.255 56.100 -0.347 0.000 0.882 337 R CB 2.204 32.379 30.300 -0.209 0.000 1.180 337 R HN 0.602 nan 8.270 nan 0.000 0.444 338 P HA 0.226 nan 4.420 nan 0.000 0.279 338 P C -0.864 176.117 177.300 -0.531 0.000 1.239 338 P CA -0.482 62.054 63.100 -0.939 0.000 0.789 338 P CB 1.102 32.453 31.700 -0.581 0.000 0.933 339 L N 5.509 126.436 121.223 -0.494 0.000 2.406 339 L HA 0.404 4.776 4.340 0.052 0.000 0.270 339 L C -2.409 174.358 176.870 -0.171 0.000 0.982 339 L CA -1.981 52.724 54.840 -0.224 0.000 0.843 339 L CB 2.108 44.065 42.059 -0.170 0.000 1.225 339 L HN 0.192 nan 8.230 nan 0.000 0.412 340 P HA -0.034 nan 4.420 nan 0.000 0.264 340 P C -0.108 177.173 177.300 -0.033 0.000 1.183 340 P CA -0.042 63.020 63.100 -0.065 0.000 0.763 340 P CB 0.660 32.333 31.700 -0.045 0.000 0.807 341 Q N 3.900 123.703 119.800 0.005 0.000 2.311 341 Q HA -0.086 4.285 4.340 0.052 0.000 0.203 341 Q C 0.877 176.885 176.000 0.013 0.000 0.954 341 Q CA 0.787 56.595 55.803 0.008 0.000 0.885 341 Q CB -0.026 28.729 28.738 0.028 0.000 0.963 341 Q HN 0.255 nan 8.270 nan 0.000 0.471 342 R N 1.175 121.692 120.500 0.027 0.000 2.594 342 R HA 0.066 4.438 4.340 0.052 0.000 0.272 342 R C -0.779 175.526 176.300 0.008 0.000 1.074 342 R CA -0.219 55.895 56.100 0.023 0.000 1.105 342 R CB 0.495 30.810 30.300 0.026 0.000 1.008 342 R HN 0.258 nan 8.270 nan 0.000 0.472 343 E N 4.406 124.611 120.200 0.008 0.000 2.465 343 E HA 0.028 4.409 4.350 0.052 0.000 0.260 343 E C -1.965 174.639 176.600 0.006 0.000 0.980 343 E CA -1.108 55.294 56.400 0.005 0.000 0.927 343 E CB 0.562 30.265 29.700 0.005 0.000 0.934 343 E HN 0.417 nan 8.360 nan 0.000 0.459 344 P HA 0.080 nan 4.420 nan 0.000 0.282 344 P C -0.532 176.773 177.300 0.008 0.000 1.274 344 P CA -0.130 62.974 63.100 0.008 0.000 0.770 344 P CB 0.154 31.859 31.700 0.008 0.000 0.867 345 I N 2.105 122.682 120.570 0.011 0.000 2.519 345 I HA 0.475 4.676 4.170 0.052 0.000 0.287 345 I C -2.400 173.722 176.117 0.009 0.000 1.047 345 I CA -2.992 58.314 61.300 0.011 0.000 1.381 345 I CB -0.062 37.947 38.000 0.015 0.000 1.417 345 I HN 0.087 nan 8.210 nan 0.000 0.540 346 P HA 0.084 nan 4.420 nan 0.000 0.268 346 P C 0.116 177.417 177.300 0.003 0.000 1.205 346 P CA 0.210 63.312 63.100 0.003 0.000 0.771 346 P CB 0.350 32.052 31.700 0.003 0.000 0.858 347 N N -0.495 118.203 118.700 -0.003 0.000 2.936 347 N HA -0.158 4.613 4.740 0.052 0.000 0.236 347 N C -0.049 175.457 175.510 -0.007 0.000 0.930 347 N CA 0.986 54.033 53.050 -0.006 0.000 0.966 347 N CB -0.857 37.629 38.487 -0.002 0.000 1.090 347 N HN 0.761 nan 8.380 nan 0.000 0.592 348 E N 0.708 120.908 120.200 -0.000 0.000 2.415 348 E HA 0.119 4.500 4.350 0.052 0.000 0.262 348 E C 0.225 176.808 176.600 -0.028 0.000 1.038 348 E CA -0.138 56.266 56.400 0.006 0.000 0.921 348 E CB 0.714 30.429 29.700 0.024 0.000 0.950 348 E HN 0.032 nan 8.360 nan 0.000 0.438 349 K N 2.703 123.069 120.400 -0.058 0.000 2.322 349 K HA 0.146 4.497 4.320 0.052 0.000 0.283 349 K C -1.167 175.256 176.600 -0.296 0.000 1.042 349 K CA -0.452 55.705 56.287 -0.216 0.000 0.958 349 K CB 0.354 32.660 32.500 -0.325 0.000 0.984 349 K HN 0.372 nan 8.250 nan 0.000 0.473 350 L N 6.244 127.330 121.223 -0.228 0.000 2.282 350 L HA 0.369 4.740 4.340 0.052 0.000 0.288 350 L C -0.885 175.963 176.870 -0.037 0.000 1.033 350 L CA -0.408 54.414 54.840 -0.030 0.000 0.807 350 L CB 0.355 42.494 42.059 0.134 0.000 1.209 350 L HN 0.559 nan 8.230 nan 0.000 0.423 351 Y N 3.754 124.172 120.300 0.197 0.000 2.457 351 Y HA 0.544 5.125 4.550 0.052 0.000 0.333 351 Y C -1.917 173.784 175.900 -0.332 0.000 1.119 351 Y CA -2.860 55.285 58.100 0.075 0.000 1.143 351 Y CB 0.668 39.297 38.460 0.282 0.000 1.230 351 Y HN 0.462 nan 8.280 nan 0.000 0.469 352 P HA 0.130 nan 4.420 nan 0.000 0.271 352 P C -0.953 176.256 177.300 -0.152 0.000 1.220 352 P CA 0.017 62.715 63.100 -0.669 0.000 0.768 352 P CB 0.980 32.398 31.700 -0.470 0.000 0.848 353 S N 1.271 116.930 115.700 -0.068 0.000 2.540 353 S HA 0.501 5.002 4.470 0.052 0.000 0.275 353 S C -0.444 174.189 174.600 0.055 0.000 1.123 353 S CA -0.663 57.583 58.200 0.078 0.000 0.907 353 S CB 1.464 64.839 63.200 0.291 0.000 1.081 353 S HN 0.536 nan 8.310 nan 0.000 0.476 354 S N 0.882 116.594 115.700 0.020 0.000 2.565 354 S HA 0.829 5.331 4.470 0.052 0.000 0.290 354 S C -0.630 173.917 174.600 -0.088 0.000 1.150 354 S CA -0.728 57.414 58.200 -0.097 0.000 1.058 354 S CB 1.169 64.298 63.200 -0.120 0.000 1.032 354 S HN 0.473 nan 8.310 nan 0.000 0.510 355 V N 2.097 121.843 119.914 -0.279 0.000 2.444 355 V HA 0.502 4.654 4.120 0.052 0.000 0.294 355 V C -1.240 174.598 176.094 -0.427 0.000 1.022 355 V CA -0.607 61.594 62.300 -0.164 0.000 0.850 355 V CB 0.643 32.440 31.823 -0.043 0.000 0.992 355 V HN 0.978 nan 8.190 nan 0.000 0.426 356 W N 1.997 123.162 121.300 -0.224 0.000 2.706 356 W HA 0.768 5.457 4.660 0.048 0.000 0.346 356 W C 0.712 177.181 176.519 -0.082 0.000 1.071 356 W CA -0.563 56.670 57.345 -0.188 0.000 1.206 356 W CB 1.448 30.735 29.460 -0.288 0.000 1.413 356 W HN 0.762 nan 8.180 nan 0.000 0.542 357 G N 1.485 110.406 108.800 0.202 0.000 2.616 357 G HA2 0.336 4.327 3.960 0.052 0.000 0.268 357 G HA3 0.336 4.327 3.960 0.052 0.000 0.268 357 G C -1.705 173.297 174.900 0.170 0.000 1.213 357 G CA -1.014 44.169 45.100 0.139 0.000 0.926 357 G HN 0.317 nan 8.290 nan 0.000 0.523 358 P HA 0.011 nan 4.420 nan 0.000 0.233 358 P C 1.176 178.424 177.300 -0.087 0.000 1.167 358 P CA 0.697 63.636 63.100 -0.268 0.000 0.770 358 P CB -0.173 30.926 31.700 -1.002 0.000 0.837 359 T N -2.644 111.998 114.554 0.146 0.000 2.788 359 T HA 0.109 4.490 4.350 0.052 0.000 0.287 359 T C 1.092 175.952 174.700 0.267 0.000 1.007 359 T CA -0.418 61.887 62.100 0.341 0.000 1.005 359 T CB 0.130 69.272 68.868 0.457 0.000 1.012 359 T HN -0.019 nan 8.240 nan 0.000 0.530 360 C N 0.947 120.379 119.300 0.220 0.000 2.573 360 C HA 0.219 4.711 4.460 0.052 0.000 0.273 360 C C 0.910 176.010 174.990 0.183 0.000 1.346 360 C CA -0.221 58.884 59.018 0.145 0.000 1.702 360 C CB -1.965 25.819 27.740 0.072 0.000 1.751 360 C HN 0.837 nan 8.230 nan 0.000 0.583 361 D N 0.112 120.683 120.400 0.286 0.000 2.256 361 D HA 0.285 4.956 4.640 0.052 0.000 0.250 361 D C 1.240 177.698 176.300 0.263 0.000 1.093 361 D CA 0.251 54.431 54.000 0.300 0.000 0.882 361 D CB 1.577 42.647 40.800 0.450 0.000 1.185 361 D HN 0.257 nan 8.370 nan 0.000 0.437 362 G N 2.829 111.750 108.800 0.202 0.000 2.443 362 G HA2 -0.203 3.789 3.960 0.052 0.000 0.219 362 G HA3 -0.203 3.789 3.960 0.052 0.000 0.219 362 G C 1.401 176.487 174.900 0.310 0.000 1.131 362 G CA 0.180 45.409 45.100 0.215 0.000 0.775 362 G HN 0.502 nan 8.290 nan 0.000 0.547 363 L N 0.443 121.800 121.223 0.223 0.000 2.465 363 L HA 0.165 4.536 4.340 0.052 0.000 0.224 363 L C 0.797 177.751 176.870 0.140 0.000 1.145 363 L CA 0.615 55.543 54.840 0.148 0.000 0.834 363 L CB 0.078 42.180 42.059 0.072 0.000 0.944 363 L HN 0.008 nan 8.230 nan 0.000 0.451 364 D N 1.158 121.713 120.400 0.258 0.000 2.551 364 D HA 0.032 4.703 4.640 0.052 0.000 0.223 364 D C -0.494 175.947 176.300 0.235 0.000 1.144 364 D CA 0.142 54.286 54.000 0.240 0.000 1.025 364 D CB -0.106 40.919 40.800 0.376 0.000 1.085 364 D HN 0.393 nan 8.370 nan 0.000 0.506 365 Q N 2.474 122.261 119.800 -0.021 0.000 2.321 365 Q HA 0.356 4.727 4.340 0.052 0.000 0.270 365 Q C 0.212 175.982 176.000 -0.384 0.000 1.032 365 Q CA -0.652 54.921 55.803 -0.384 0.000 0.784 365 Q CB 1.514 29.793 28.738 -0.766 0.000 1.264 365 Q HN 0.283 nan 8.270 nan 0.000 0.448 366 I N 2.439 122.725 120.570 -0.472 0.000 2.628 366 I HA 0.079 4.280 4.170 0.052 0.000 0.255 366 I C -0.088 175.805 176.117 -0.373 0.000 1.119 366 I CA 0.429 61.425 61.300 -0.506 0.000 1.448 366 I CB 0.945 38.441 38.000 -0.840 0.000 1.133 366 I HN 0.307 nan 8.210 nan 0.000 0.438 367 V N 0.470 120.158 119.914 -0.377 0.000 2.577 367 V HA 0.183 4.334 4.120 0.052 0.000 0.303 367 V C 0.652 176.561 176.094 -0.309 0.000 1.042 367 V CA -0.643 61.509 62.300 -0.247 0.000 0.872 367 V CB 1.955 33.691 31.823 -0.145 0.000 0.998 367 V HN 0.146 nan 8.190 nan 0.000 0.423 368 E N 3.554 123.632 120.200 -0.203 0.000 2.060 368 E HA 0.088 4.469 4.350 0.052 0.000 0.189 368 E C 0.988 177.526 176.600 -0.104 0.000 0.974 368 E CA 0.633 56.914 56.400 -0.199 0.000 0.808 368 E CB 0.390 30.020 29.700 -0.118 0.000 0.768 368 E HN 0.571 nan 8.360 nan 0.000 0.453 369 R N -0.119 120.376 120.500 -0.009 0.000 3.090 369 R HA 0.168 4.539 4.340 0.052 0.000 0.279 369 R C -2.296 174.085 176.300 0.136 0.000 1.462 369 R CA -0.368 55.751 56.100 0.032 0.000 1.044 369 R CB 0.271 30.585 30.300 0.023 0.000 1.365 369 R HN 0.116 nan 8.270 nan 0.000 0.399 370 Y N 2.716 123.009 120.300 -0.011 0.000 2.477 370 Y HA 0.425 5.007 4.550 0.053 0.000 0.347 370 Y C -1.457 174.468 175.900 0.043 0.000 0.981 370 Y CA -0.931 57.210 58.100 0.068 0.000 1.033 370 Y CB 1.422 39.913 38.460 0.052 0.000 1.245 370 Y HN 0.430 nan 8.280 nan 0.000 0.455 371 Y N 5.995 126.139 120.300 -0.260 0.000 2.436 371 Y HA 0.461 5.043 4.550 0.052 0.000 0.343 371 Y C -0.564 175.353 175.900 0.028 0.000 1.008 371 Y CA 0.236 58.282 58.100 -0.090 0.000 1.241 371 Y CB 0.314 38.673 38.460 -0.169 0.000 1.153 371 Y HN 0.420 nan 8.280 nan 0.000 0.521 372 L N 6.249 127.608 121.223 0.226 0.000 2.309 372 L HA 0.613 4.985 4.340 0.052 0.000 0.261 372 L C -2.251 174.746 176.870 0.212 0.000 1.021 372 L CA -2.421 52.547 54.840 0.213 0.000 0.823 372 L CB 2.512 44.687 42.059 0.193 0.000 1.366 372 L HN 0.362 nan 8.230 nan 0.000 0.423 373 P HA 0.008 nan 4.420 nan 0.000 0.274 373 P C -1.034 176.346 177.300 0.133 0.000 1.260 373 P CA -0.387 62.806 63.100 0.154 0.000 0.793 373 P CB 0.452 32.192 31.700 0.066 0.000 1.048 374 E N 0.775 121.053 120.200 0.129 0.000 2.328 374 E HA 0.105 4.487 4.350 0.052 0.000 0.265 374 E C -0.268 176.215 176.600 -0.195 0.000 1.057 374 E CA -0.256 56.023 56.400 -0.202 0.000 0.916 374 E CB 0.039 29.605 29.700 -0.224 0.000 0.993 374 E HN 0.160 nan 8.360 nan 0.000 0.446 375 M N 2.860 122.283 119.600 -0.296 0.000 2.359 375 M HA 0.305 4.816 4.480 0.052 0.000 0.322 375 M C -0.134 176.070 176.300 -0.159 0.000 1.166 375 M CA -0.624 54.480 55.300 -0.326 0.000 1.067 375 M CB 1.328 33.471 32.600 -0.762 0.000 1.523 375 M HN 0.475 nan 8.290 nan 0.000 0.467 376 Q N 0.758 120.488 119.800 -0.117 0.000 2.348 376 Q HA 0.534 4.905 4.340 0.052 0.000 0.271 376 Q C -0.845 175.125 176.000 -0.049 0.000 1.067 376 Q CA -0.902 54.873 55.803 -0.047 0.000 0.839 376 Q CB 2.075 30.792 28.738 -0.034 0.000 1.354 376 Q HN 0.486 nan 8.270 nan 0.000 0.447 377 V N 1.320 121.229 119.914 -0.009 0.000 2.617 377 V HA 0.232 4.383 4.120 0.052 0.000 0.304 377 V C 1.387 177.438 176.094 -0.071 0.000 1.040 377 V CA 2.018 64.302 62.300 -0.027 0.000 1.149 377 V CB 0.167 31.990 31.823 0.001 0.000 0.914 377 V HN 1.093 nan 8.190 nan 0.000 0.487 378 G N 3.613 112.328 108.800 -0.141 0.000 2.238 378 G HA2 -0.166 3.826 3.960 0.052 0.000 0.217 378 G HA3 -0.166 3.826 3.960 0.052 0.000 0.217 378 G C 0.062 174.802 174.900 -0.267 0.000 0.996 378 G CA 0.062 45.052 45.100 -0.184 0.000 0.632 378 G HN 0.643 nan 8.290 nan 0.000 0.503 379 E N -0.749 119.323 120.200 -0.212 0.000 2.314 379 E HA 0.510 4.891 4.350 0.052 0.000 0.262 379 E C -0.536 175.905 176.600 -0.265 0.000 1.093 379 E CA -0.724 55.592 56.400 -0.141 0.000 0.908 379 E CB 0.720 30.380 29.700 -0.066 0.000 1.091 379 E HN 0.325 nan 8.360 nan 0.000 0.425 380 W N 1.351 122.629 121.300 -0.037 0.000 2.551 380 W HA 0.428 5.119 4.660 0.051 0.000 0.330 380 W C -0.570 175.899 176.519 -0.084 0.000 1.063 380 W CA -0.464 56.859 57.345 -0.036 0.000 1.222 380 W CB 0.677 30.128 29.460 -0.016 0.000 1.349 380 W HN 0.181 nan 8.180 nan 0.000 0.536 381 L N 3.557 124.867 121.223 0.145 0.000 2.334 381 L HA 0.593 4.964 4.340 0.052 0.000 0.276 381 L C -0.348 176.526 176.870 0.006 0.000 1.014 381 L CA -0.984 53.849 54.840 -0.012 0.000 0.815 381 L CB 1.075 43.095 42.059 -0.065 0.000 1.268 381 L HN 0.239 nan 8.230 nan 0.000 0.428 382 L N 2.406 123.507 121.223 -0.204 0.000 2.342 382 L HA 0.552 4.923 4.340 0.052 0.000 0.271 382 L C -1.317 175.329 176.870 -0.373 0.000 1.008 382 L CA -0.470 54.288 54.840 -0.138 0.000 0.818 382 L CB 1.899 43.897 42.059 -0.102 0.000 1.296 382 L HN 0.357 nan 8.230 nan 0.000 0.427 383 F N 0.375 120.340 119.950 0.024 0.000 2.577 383 F HA 0.358 4.919 4.527 0.055 0.000 0.344 383 F C 0.285 176.123 175.800 0.063 0.000 1.145 383 F CA -0.654 57.387 58.000 0.068 0.000 0.996 383 F CB 1.489 40.593 39.000 0.172 0.000 1.248 383 F HN 0.422 nan 8.300 nan 0.000 0.447 384 E N 1.549 121.851 120.200 0.170 0.000 2.342 384 E HA 0.183 4.564 4.350 0.052 0.000 0.257 384 E C -0.621 176.085 176.600 0.177 0.000 1.150 384 E CA -0.484 56.003 56.400 0.144 0.000 0.926 384 E CB 0.418 30.168 29.700 0.084 0.000 1.074 384 E HN 0.473 nan 8.360 nan 0.000 0.449 385 D N 0.803 121.298 120.400 0.159 0.000 2.699 385 D HA -0.172 4.500 4.640 0.052 0.000 0.239 385 D C -0.304 176.096 176.300 0.168 0.000 1.136 385 D CA 0.725 54.815 54.000 0.150 0.000 0.668 385 D CB -0.477 40.398 40.800 0.125 0.000 1.060 385 D HN 0.351 nan 8.370 nan 0.000 0.429 386 M N -0.581 119.144 119.600 0.209 0.000 2.869 386 M HA 0.262 4.773 4.480 0.052 0.000 0.338 386 M C 1.720 178.065 176.300 0.075 0.000 1.227 386 M CA 0.115 55.528 55.300 0.189 0.000 0.946 386 M CB 0.599 33.367 32.600 0.280 0.000 1.299 386 M HN 0.141 nan 8.290 nan 0.000 0.518 387 G N 0.112 108.913 108.800 0.002 0.000 2.656 387 G HA2 0.324 4.315 3.960 0.052 0.000 0.211 387 G HA3 0.324 4.315 3.960 0.052 0.000 0.211 387 G C 0.500 175.192 174.900 -0.346 0.000 1.137 387 G CA 0.118 45.038 45.100 -0.300 0.000 0.802 387 G HN 0.504 nan 8.290 nan 0.000 0.527 388 A N -0.316 122.426 122.820 -0.130 0.000 2.274 388 A HA 0.613 4.964 4.320 0.052 0.000 0.309 388 A C -0.144 177.417 177.584 -0.038 0.000 1.226 388 A CA -0.706 51.243 52.037 -0.147 0.000 0.853 388 A CB -0.144 18.903 19.000 0.078 0.000 1.146 388 A HN 0.728 nan 8.150 nan 0.000 0.518 389 Y N 1.204 121.469 120.300 -0.058 0.000 3.305 389 Y HA -0.328 4.252 4.550 0.050 0.000 0.212 389 Y C 1.575 177.441 175.900 -0.057 0.000 1.248 389 Y CA 1.096 59.170 58.100 -0.044 0.000 1.359 389 Y CB -2.387 36.082 38.460 0.014 0.000 1.407 389 Y HN 0.921 nan 8.280 nan 0.000 0.572 390 T N -5.156 109.363 114.554 -0.059 0.000 3.499 390 T HA 0.064 4.446 4.350 0.052 0.000 0.227 390 T C 1.700 176.362 174.700 -0.063 0.000 0.946 390 T CA 0.624 62.693 62.100 -0.053 0.000 1.368 390 T CB -0.881 67.943 68.868 -0.073 0.000 1.227 390 T HN 0.338 nan 8.240 nan 0.000 0.398 391 V N 2.609 122.417 119.914 -0.175 0.000 2.469 391 V HA -0.107 4.045 4.120 0.052 0.000 0.251 391 V C 2.816 178.869 176.094 -0.068 0.000 1.064 391 V CA 1.638 63.870 62.300 -0.112 0.000 1.066 391 V CB -1.919 29.756 31.823 -0.247 0.000 0.667 391 V HN 0.566 nan 8.190 nan 0.000 0.461 392 V N -0.393 119.459 119.914 -0.102 0.000 2.759 392 V HA 0.194 4.346 4.120 0.052 0.000 0.256 392 V C 2.154 178.216 176.094 -0.054 0.000 1.080 392 V CA 1.822 64.079 62.300 -0.070 0.000 1.101 392 V CB -1.284 30.486 31.823 -0.087 0.000 0.698 392 V HN 0.554 nan 8.190 nan 0.000 0.477 393 G N 1.135 109.901 108.800 -0.056 0.000 3.434 393 G HA2 0.240 4.231 3.960 0.052 0.000 0.258 393 G HA3 0.240 4.231 3.960 0.052 0.000 0.258 393 G C 0.587 175.467 174.900 -0.034 0.000 1.128 393 G CA 0.531 45.563 45.100 -0.113 0.000 0.792 393 G HN 0.686 nan 8.290 nan 0.000 0.539 394 T N -0.657 113.913 114.554 0.027 0.000 2.913 394 T HA 0.558 4.939 4.350 0.052 0.000 0.297 394 T C 0.395 175.167 174.700 0.120 0.000 1.029 394 T CA -0.009 62.150 62.100 0.097 0.000 1.104 394 T CB 1.769 70.706 68.868 0.114 0.000 0.964 394 T HN 0.347 nan 8.240 nan 0.000 0.532 395 S N 0.426 116.242 115.700 0.194 0.000 2.634 395 S HA 0.561 5.063 4.470 0.052 0.000 0.296 395 S C 0.404 175.151 174.600 0.245 0.000 1.104 395 S CA -0.461 57.869 58.200 0.215 0.000 0.920 395 S CB 1.602 64.968 63.200 0.276 0.000 1.111 395 S HN 1.136 nan 8.310 nan 0.000 0.493 396 S N 0.690 116.513 115.700 0.206 0.000 2.582 396 S HA 0.301 4.803 4.470 0.052 0.000 0.249 396 S C -0.215 174.488 174.600 0.171 0.000 1.072 396 S CA -0.684 57.622 58.200 0.176 0.000 1.115 396 S CB -1.056 62.206 63.200 0.104 0.000 0.790 396 S HN 0.607 nan 8.310 nan 0.000 0.459 397 F N 3.262 123.250 119.950 0.064 0.000 2.563 397 F HA 0.217 4.773 4.527 0.049 0.000 0.363 397 F C 1.183 176.948 175.800 -0.059 0.000 1.123 397 F CA 0.304 58.258 58.000 -0.077 0.000 1.307 397 F CB -0.298 38.498 39.000 -0.339 0.000 1.115 397 F HN 0.549 nan 8.300 nan 0.000 0.592 398 N N 2.712 120.853 118.700 -0.932 0.000 2.732 398 N HA -0.261 4.510 4.740 0.052 0.000 0.250 398 N C 1.005 176.129 175.510 -0.643 0.000 1.097 398 N CA 0.611 53.217 53.050 -0.741 0.000 0.812 398 N CB -1.205 36.992 38.487 -0.484 0.000 1.148 398 N HN 1.208 nan 8.380 nan 0.000 0.572 399 G N -0.493 108.080 108.800 -0.378 0.000 2.184 399 G HA2 -0.353 3.639 3.960 0.052 0.000 0.264 399 G HA3 -0.353 3.639 3.960 0.052 0.000 0.264 399 G C 0.174 174.949 174.900 -0.208 0.000 0.975 399 G CA 0.475 45.406 45.100 -0.282 0.000 0.642 399 G HN 0.437 nan 8.290 nan 0.000 0.536 400 F N 1.735 121.684 119.950 -0.002 0.000 2.538 400 F HA 0.344 4.900 4.527 0.049 0.000 0.371 400 F C 1.173 177.020 175.800 0.078 0.000 1.087 400 F CA -0.177 57.851 58.000 0.047 0.000 1.250 400 F CB 0.648 39.693 39.000 0.076 0.000 1.110 400 F HN 0.021 nan 8.300 nan 0.000 0.570 401 Q N 2.249 122.215 119.800 0.278 0.000 2.261 401 Q HA 0.206 4.577 4.340 0.052 0.000 0.252 401 Q C -0.199 175.920 176.000 0.197 0.000 0.915 401 Q CA -0.516 55.402 55.803 0.192 0.000 0.915 401 Q CB 1.645 30.474 28.738 0.151 0.000 1.204 401 Q HN 0.713 nan 8.270 nan 0.000 0.421 402 S N 2.589 118.394 115.700 0.175 0.000 2.549 402 S HA 0.336 4.838 4.470 0.052 0.000 0.279 402 S C -2.001 172.707 174.600 0.180 0.000 1.321 402 S CA -1.105 57.201 58.200 0.175 0.000 1.054 402 S CB -0.033 63.267 63.200 0.167 0.000 0.899 402 S HN 0.353 nan 8.310 nan 0.000 0.497 403 P HA 0.134 nan 4.420 nan 0.000 0.267 403 P C -0.304 177.150 177.300 0.257 0.000 1.200 403 P CA -0.203 63.016 63.100 0.198 0.000 0.772 403 P CB 0.091 31.825 31.700 0.058 0.000 0.855 404 T N 2.467 117.158 114.554 0.228 0.000 2.897 404 T HA 0.372 4.753 4.350 0.052 0.000 0.294 404 T C 0.617 175.383 174.700 0.109 0.000 1.004 404 T CA -0.136 62.028 62.100 0.105 0.000 1.106 404 T CB 0.157 69.007 68.868 -0.030 0.000 0.949 404 T HN 0.207 nan 8.240 nan 0.000 0.520 405 I N 2.987 123.525 120.570 -0.054 0.000 2.312 405 I HA 0.305 4.506 4.170 0.052 0.000 0.290 405 I C -0.680 175.080 176.117 -0.594 0.000 1.008 405 I CA -0.724 60.486 61.300 -0.149 0.000 1.226 405 I CB 0.466 38.366 38.000 -0.166 0.000 1.371 405 I HN 0.570 nan 8.210 nan 0.000 0.468 406 Y N 5.506 125.637 120.300 -0.282 0.000 2.352 406 Y HA 0.492 5.073 4.550 0.052 0.000 0.326 406 Y C -0.455 175.157 175.900 -0.481 0.000 1.166 406 Y CA -0.380 57.534 58.100 -0.309 0.000 1.182 406 Y CB 0.918 39.316 38.460 -0.102 0.000 1.216 406 Y HN 0.341 nan 8.280 nan 0.000 0.474 407 Y N 1.092 121.439 120.300 0.077 0.000 2.468 407 Y HA 0.663 5.244 4.550 0.052 0.000 0.342 407 Y C -0.123 175.756 175.900 -0.034 0.000 1.021 407 Y CA -1.226 56.843 58.100 -0.052 0.000 1.079 407 Y CB 1.742 40.132 38.460 -0.117 0.000 1.226 407 Y HN 0.400 nan 8.280 nan 0.000 0.460 408 V N -0.579 119.384 119.914 0.081 0.000 3.181 408 V HA 0.957 5.109 4.120 0.052 0.000 0.308 408 V C -1.286 174.803 176.094 -0.008 0.000 1.214 408 V CA -0.935 61.381 62.300 0.026 0.000 1.053 408 V CB 1.550 33.372 31.823 -0.001 0.000 1.069 408 V HN 0.578 nan 8.190 nan 0.000 0.441 409 V N 0.000 119.903 119.914 -0.019 0.000 2.409 409 V HA 0.000 4.151 4.120 0.052 0.000 0.244 409 V CA 0.000 62.280 62.300 -0.033 0.000 1.235 409 V CB 0.000 31.798 31.823 -0.042 0.000 1.184 409 V HN 0.000 nan 8.190 nan 0.000 0.556