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 1wdu_1_A DATA FIRST_RESID 21 DATA SEQUENCE PPYRVLQANL QRKKLATAEL AIEAATRKAA IALIQEPYVX XXXXXKGFRG DATA SEQUENCE VRVFQSTAQG DGTVKAAIAV FDHDLDVIQY PQLTTNNIVV VGIRTRAWEI DATA SEQUENCE TLVSYYFEPD KPIESYLEQI KRVERKMGPK RLIFGGDANA KSTWWGSKED DATA SEQUENCE DARGDQLMGT LGELGLHILN EGDVPTFDTX XXXXRYQSRV DVTFCTEDML DATA SEQUENCE DLIDGWRVDE DLVSSDHNGM VFNIRLQK 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 21 P HA 0.000 nan 4.420 nan 0.000 0.216 21 P C 0.000 177.263 177.300 -0.061 0.000 1.155 21 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 21 P CB 0.000 31.690 31.700 -0.016 0.000 0.726 22 P HA 0.274 nan 4.420 nan 0.000 0.286 22 P C -0.958 176.331 177.300 -0.017 0.000 1.269 22 P CA -0.058 63.070 63.100 0.047 0.000 0.787 22 P CB 1.005 32.740 31.700 0.059 0.000 0.920 23 Y N 2.290 122.659 120.300 0.115 0.000 2.539 23 Y HA 0.201 4.748 4.550 -0.006 0.000 0.352 23 Y C 1.505 177.411 175.900 0.009 0.000 1.004 23 Y CA -0.016 58.142 58.100 0.096 0.000 1.278 23 Y CB 0.576 39.154 38.460 0.197 0.000 1.136 23 Y HN 0.113 nan 8.280 nan 0.000 0.528 24 R N 2.383 122.911 120.500 0.046 0.000 2.390 24 R HA 0.497 4.833 4.340 -0.007 0.000 0.291 24 R C -0.972 175.235 176.300 -0.155 0.000 1.070 24 R CA -0.619 55.436 56.100 -0.075 0.000 1.014 24 R CB 1.003 31.252 30.300 -0.085 0.000 1.007 24 R HN 0.307 nan 8.270 nan 0.000 0.466 25 V N 5.129 124.791 119.914 -0.420 0.000 2.555 25 V HA 0.395 4.510 4.120 -0.007 0.000 0.302 25 V C -0.075 175.745 176.094 -0.457 0.000 1.038 25 V CA -0.824 61.163 62.300 -0.520 0.000 0.887 25 V CB 1.844 33.054 31.823 -1.022 0.000 0.991 25 V HN 0.552 nan 8.190 nan 0.000 0.434 26 L N 4.161 125.258 121.223 -0.210 0.000 2.317 26 L HA 0.648 4.984 4.340 -0.007 0.000 0.281 26 L C -0.292 176.546 176.870 -0.053 0.000 1.024 26 L CA -0.352 54.413 54.840 -0.126 0.000 0.810 26 L CB 1.683 43.704 42.059 -0.063 0.000 1.240 26 L HN 0.654 nan 8.230 nan 0.000 0.427 27 Q N 2.596 122.378 119.800 -0.030 0.000 2.310 27 Q HA 0.773 5.109 4.340 -0.007 0.000 0.270 27 Q C -1.604 174.385 176.000 -0.018 0.000 1.025 27 Q CA -0.521 55.285 55.803 0.005 0.000 0.772 27 Q CB 2.272 31.058 28.738 0.080 0.000 1.253 27 Q HN 0.791 nan 8.270 nan 0.000 0.450 28 A N 3.683 126.487 122.820 -0.028 0.000 2.566 28 A HA 0.427 4.742 4.320 -0.007 0.000 0.297 28 A C -1.740 175.809 177.584 -0.058 0.000 1.059 28 A CA -0.799 51.223 52.037 -0.024 0.000 0.691 28 A CB 1.636 20.641 19.000 0.007 0.000 1.282 28 A HN 0.686 nan 8.150 nan 0.000 0.401 29 N N 2.348 120.992 118.700 -0.095 0.000 2.485 29 N HA 0.298 5.033 4.740 -0.007 0.000 0.243 29 N C 0.045 175.538 175.510 -0.029 0.000 0.987 29 N CA -0.609 52.342 53.050 -0.165 0.000 0.940 29 N CB 0.829 39.013 38.487 -0.505 0.000 1.122 29 N HN 0.422 nan 8.380 nan 0.000 0.509 30 L N 2.719 123.939 121.223 -0.005 0.000 2.395 30 L HA 0.127 4.463 4.340 -0.007 0.000 0.218 30 L C 1.141 178.052 176.870 0.067 0.000 1.130 30 L CA 0.860 55.729 54.840 0.047 0.000 0.826 30 L CB -1.129 40.969 42.059 0.064 0.000 0.941 30 L HN 0.668 nan 8.230 nan 0.000 0.451 31 Q N -0.025 119.806 119.800 0.051 0.000 2.481 31 Q HA -0.310 4.026 4.340 -0.007 0.000 0.272 31 Q C 0.091 176.136 176.000 0.075 0.000 1.157 31 Q CA 0.542 56.394 55.803 0.081 0.000 0.935 31 Q CB -1.046 27.792 28.738 0.168 0.000 1.338 31 Q HN 0.496 nan 8.270 nan 0.000 0.494 32 R N -2.100 118.443 120.500 0.072 0.000 3.951 32 R HA -0.177 4.159 4.340 -0.007 0.000 0.352 32 R C -0.708 175.702 176.300 0.184 0.000 1.178 32 R CA 1.394 57.580 56.100 0.143 0.000 0.949 32 R CB -1.379 28.991 30.300 0.117 0.000 1.452 32 R HN 0.274 nan 8.270 nan 0.000 0.540 33 K N 1.685 122.144 120.400 0.098 0.000 2.316 33 K HA 0.133 4.449 4.320 -0.007 0.000 0.289 33 K C 0.942 177.500 176.600 -0.070 0.000 1.070 33 K CA -0.236 56.059 56.287 0.015 0.000 0.928 33 K CB 0.768 33.274 32.500 0.011 0.000 1.039 33 K HN 0.105 nan 8.250 nan 0.000 0.480 34 K N 2.098 122.322 120.400 -0.292 0.000 2.113 34 K HA -0.218 4.097 4.320 -0.007 0.000 0.208 34 K C 1.895 178.361 176.600 -0.225 0.000 1.047 34 K CA 1.607 57.602 56.287 -0.487 0.000 0.928 34 K CB -0.370 31.705 32.500 -0.709 0.000 0.716 34 K HN 0.540 nan 8.250 nan 0.000 0.446 35 L N -1.318 119.811 121.223 -0.156 0.000 2.056 35 L HA 0.034 4.370 4.340 -0.007 0.000 0.207 35 L C 2.586 179.416 176.870 -0.067 0.000 1.078 35 L CA 1.306 56.084 54.840 -0.103 0.000 0.749 35 L CB -0.889 41.122 42.059 -0.080 0.000 0.901 35 L HN -0.021 nan 8.230 nan 0.000 0.433 36 A N 1.183 123.980 122.820 -0.038 0.000 1.940 36 A HA -0.219 4.097 4.320 -0.007 0.000 0.219 36 A C 2.515 180.108 177.584 0.016 0.000 1.176 36 A CA 2.506 54.541 52.037 -0.003 0.000 0.631 36 A CB -1.255 17.760 19.000 0.025 0.000 0.814 36 A HN 0.644 nan 8.150 nan 0.000 0.446 37 T N -2.417 112.153 114.554 0.026 0.000 2.995 37 T HA 0.193 4.539 4.350 -0.007 0.000 0.269 37 T C 1.779 176.439 174.700 -0.067 0.000 1.091 37 T CA 1.557 63.701 62.100 0.074 0.000 1.128 37 T CB -0.332 68.632 68.868 0.160 0.000 0.891 37 T HN 0.501 nan 8.240 nan 0.000 0.492 38 A N 1.595 124.350 122.820 -0.108 0.000 1.872 38 A HA 0.053 4.369 4.320 -0.007 0.000 0.214 38 A C 2.262 179.779 177.584 -0.111 0.000 1.187 38 A CA 1.374 53.318 52.037 -0.155 0.000 0.614 38 A CB -0.613 18.310 19.000 -0.128 0.000 0.826 38 A HN 0.654 nan 8.150 nan 0.000 0.442 39 E N -0.178 119.982 120.200 -0.067 0.000 2.085 39 E HA -0.167 4.178 4.350 -0.007 0.000 0.194 39 E C 1.986 178.565 176.600 -0.036 0.000 0.994 39 E CA 0.981 57.351 56.400 -0.050 0.000 0.801 39 E CB -0.243 29.436 29.700 -0.035 0.000 0.743 39 E HN 0.482 nan 8.360 nan 0.000 0.453 40 L N 0.932 122.159 121.223 0.007 0.000 2.012 40 L HA -0.210 4.126 4.340 -0.007 0.000 0.210 40 L C 2.351 179.251 176.870 0.049 0.000 1.073 40 L CA 2.027 56.906 54.840 0.065 0.000 0.748 40 L CB -0.918 41.255 42.059 0.190 0.000 0.891 40 L HN 0.116 nan 8.230 nan 0.000 0.431 41 A N 0.184 123.016 122.820 0.020 0.000 1.883 41 A HA -0.244 4.072 4.320 -0.007 0.000 0.217 41 A C 2.197 179.721 177.584 -0.100 0.000 1.186 41 A CA 1.982 54.000 52.037 -0.031 0.000 0.624 41 A CB -0.699 18.128 19.000 -0.288 0.000 0.822 41 A HN 0.516 nan 8.150 nan 0.000 0.444 42 I N -0.426 120.085 120.570 -0.100 0.000 2.226 42 I HA -0.224 3.942 4.170 -0.007 0.000 0.245 42 I C 2.456 178.509 176.117 -0.107 0.000 1.100 42 I CA 1.317 62.560 61.300 -0.094 0.000 1.374 42 I CB -0.344 37.609 38.000 -0.079 0.000 1.057 42 I HN 0.326 nan 8.210 nan 0.000 0.413 43 E N 0.882 121.017 120.200 -0.107 0.000 2.106 43 E HA -0.167 4.179 4.350 -0.007 0.000 0.192 43 E C 2.327 178.819 176.600 -0.180 0.000 0.984 43 E CA 1.376 57.705 56.400 -0.118 0.000 0.806 43 E CB -0.249 29.394 29.700 -0.094 0.000 0.750 43 E HN 0.498 nan 8.360 nan 0.000 0.458 44 A N 1.537 124.190 122.820 -0.278 0.000 1.898 44 A HA -0.043 4.272 4.320 -0.007 0.000 0.216 44 A C 2.414 179.775 177.584 -0.372 0.000 1.181 44 A CA 1.882 53.620 52.037 -0.498 0.000 0.620 44 A CB -0.493 17.802 19.000 -1.174 0.000 0.819 44 A HN 0.261 nan 8.150 nan 0.000 0.442 45 A N -0.837 121.828 122.820 -0.258 0.000 1.855 45 A HA -0.071 4.245 4.320 -0.007 0.000 0.215 45 A C 2.330 179.844 177.584 -0.116 0.000 1.191 45 A CA 2.319 54.267 52.037 -0.147 0.000 0.613 45 A CB -1.397 17.547 19.000 -0.093 0.000 0.829 45 A HN 0.416 nan 8.150 nan 0.000 0.442 46 T N -0.086 114.402 114.554 -0.110 0.000 2.622 46 T HA -0.174 4.172 4.350 -0.007 0.000 0.266 46 T C 1.966 176.613 174.700 -0.088 0.000 1.047 46 T CA 1.693 63.742 62.100 -0.086 0.000 1.159 46 T CB -0.282 68.538 68.868 -0.079 0.000 0.863 46 T HN 0.456 nan 8.240 nan 0.000 0.422 47 R N 0.791 121.227 120.500 -0.108 0.000 2.316 47 R HA 0.101 4.437 4.340 -0.007 0.000 0.202 47 R C 0.296 176.535 176.300 -0.102 0.000 1.029 47 R CA 0.281 56.320 56.100 -0.101 0.000 1.018 47 R CB -0.078 30.153 30.300 -0.114 0.000 0.888 47 R HN 0.389 nan 8.270 nan 0.000 0.471 48 K N -0.104 120.227 120.400 -0.114 0.000 3.244 48 K HA -0.176 4.140 4.320 -0.007 0.000 0.270 48 K C -0.644 175.899 176.600 -0.094 0.000 1.016 48 K CA 0.257 56.486 56.287 -0.095 0.000 0.754 48 K CB -1.211 31.247 32.500 -0.069 0.000 1.326 48 K HN 0.310 nan 8.250 nan 0.000 0.465 49 A N 0.112 122.844 122.820 -0.146 0.000 2.371 49 A HA 0.611 4.926 4.320 -0.007 0.000 0.257 49 A C 1.256 178.860 177.584 0.035 0.000 1.089 49 A CA 0.383 52.358 52.037 -0.103 0.000 0.794 49 A CB 0.875 19.762 19.000 -0.187 0.000 1.029 49 A HN 0.516 nan 8.150 nan 0.000 0.488 50 A N 1.620 124.521 122.820 0.134 0.000 2.014 50 A HA 0.469 4.785 4.320 -0.007 0.000 0.210 50 A C 0.608 178.396 177.584 0.341 0.000 1.188 50 A CA 0.728 52.928 52.037 0.271 0.000 0.731 50 A CB 0.121 19.337 19.000 0.359 0.000 0.858 50 A HN 0.630 nan 8.150 nan 0.000 0.464 51 I N -1.268 119.455 120.570 0.255 0.000 2.828 51 I HA 0.635 4.801 4.170 -0.007 0.000 0.302 51 I C -0.547 175.689 176.117 0.198 0.000 1.101 51 I CA -0.665 60.752 61.300 0.195 0.000 1.031 51 I CB 1.652 39.683 38.000 0.053 0.000 1.231 51 I HN 0.115 nan 8.210 nan 0.000 0.427 52 A N 6.125 129.056 122.820 0.185 0.000 2.375 52 A HA 0.756 5.072 4.320 -0.007 0.000 0.295 52 A C -1.155 176.448 177.584 0.033 0.000 1.066 52 A CA -0.478 51.651 52.037 0.155 0.000 0.722 52 A CB 1.167 20.378 19.000 0.352 0.000 1.206 52 A HN 0.622 nan 8.150 nan 0.000 0.435 53 L N 4.170 125.398 121.223 0.007 0.000 2.272 53 L HA 0.446 4.782 4.340 -0.007 0.000 0.284 53 L C -0.597 176.244 176.870 -0.047 0.000 1.045 53 L CA -0.052 54.773 54.840 -0.026 0.000 0.842 53 L CB 0.390 42.441 42.059 -0.013 0.000 1.224 53 L HN 0.582 nan 8.230 nan 0.000 0.430 54 I N 2.734 123.271 120.570 -0.055 0.000 2.577 54 I HA 0.425 4.591 4.170 -0.007 0.000 0.305 54 I C -0.419 175.640 176.117 -0.096 0.000 0.986 54 I CA -0.700 60.564 61.300 -0.060 0.000 1.189 54 I CB 1.812 39.788 38.000 -0.040 0.000 1.355 54 I HN 0.501 nan 8.210 nan 0.000 0.476 55 Q N 3.146 122.877 119.800 -0.115 0.000 2.359 55 Q HA 0.368 4.704 4.340 -0.007 0.000 0.274 55 Q C -1.076 174.801 176.000 -0.204 0.000 1.074 55 Q CA -0.746 54.956 55.803 -0.168 0.000 0.810 55 Q CB 1.932 30.573 28.738 -0.162 0.000 1.342 55 Q HN 0.402 nan 8.270 nan 0.000 0.427 56 E N -0.167 119.858 120.200 -0.291 0.000 2.271 56 E HA -0.159 4.187 4.350 -0.007 0.000 0.223 56 E C -2.358 174.192 176.600 -0.084 0.000 1.223 56 E CA 0.369 56.622 56.400 -0.246 0.000 0.704 56 E CB -1.267 28.260 29.700 -0.287 0.000 1.194 56 E HN 0.447 nan 8.360 nan 0.000 0.375 57 P HA 0.032 nan 4.420 nan 0.000 0.274 57 P C -0.250 177.092 177.300 0.070 0.000 1.237 57 P CA -0.310 62.813 63.100 0.038 0.000 0.793 57 P CB 0.496 32.208 31.700 0.020 0.000 0.977 58 Y N 3.336 123.651 120.300 0.025 0.000 2.335 58 Y HA 0.295 4.841 4.550 -0.007 0.000 0.331 58 Y C 0.435 176.348 175.900 0.022 0.000 1.094 58 Y CA 0.267 58.379 58.100 0.020 0.000 1.253 58 Y CB 0.103 38.578 38.460 0.026 0.000 1.203 58 Y HN 0.329 nan 8.280 nan 0.000 0.508 67 G N 1.284 109.982 108.800 -0.171 0.000 2.453 67 G HA2 0.069 4.025 3.960 -0.007 0.000 0.215 67 G HA3 0.069 4.025 3.960 -0.007 0.000 0.215 67 G C 0.243 175.002 174.900 -0.235 0.000 1.147 67 G CA 0.181 45.114 45.100 -0.278 0.000 0.802 67 G HN 0.032 nan 8.290 nan 0.000 0.535 68 F N 1.517 121.505 119.950 0.063 0.000 2.468 68 F HA 0.559 5.082 4.527 -0.007 0.000 0.356 68 F C 1.508 177.327 175.800 0.032 0.000 1.167 68 F CA -0.294 57.746 58.000 0.067 0.000 1.135 68 F CB 0.392 39.406 39.000 0.023 0.000 1.197 68 F HN 0.186 nan 8.300 nan 0.000 0.569 69 R N 2.415 123.032 120.500 0.195 0.000 1.991 69 R HA 0.318 4.653 4.340 -0.007 0.000 0.205 69 R C 1.868 178.233 176.300 0.107 0.000 1.356 69 R CA 0.635 56.807 56.100 0.119 0.000 1.066 69 R CB -1.301 29.053 30.300 0.090 0.000 0.854 69 R HN 0.689 nan 8.270 nan 0.000 0.487 70 G N 0.648 109.522 108.800 0.124 0.000 3.424 70 G HA2 0.421 4.377 3.960 -0.007 0.000 0.263 70 G HA3 0.421 4.377 3.960 -0.007 0.000 0.263 70 G C -0.440 174.510 174.900 0.084 0.000 1.310 70 G CA 0.041 45.211 45.100 0.117 0.000 1.089 70 G HN 0.323 nan 8.290 nan 0.000 0.534 71 V N 0.855 120.797 119.914 0.047 0.000 2.394 71 V HA 0.348 4.464 4.120 -0.007 0.000 0.282 71 V C 0.287 176.253 176.094 -0.215 0.000 1.031 71 V CA -0.943 61.299 62.300 -0.097 0.000 0.881 71 V CB 1.287 33.039 31.823 -0.117 0.000 0.982 71 V HN 0.327 nan 8.190 nan 0.000 0.451 72 R N 3.408 123.758 120.500 -0.250 0.000 2.265 72 R HA 0.593 4.929 4.340 -0.007 0.000 0.314 72 R C -1.083 174.928 176.300 -0.481 0.000 1.053 72 R CA -0.422 55.480 56.100 -0.331 0.000 0.931 72 R CB 1.483 31.692 30.300 -0.150 0.000 1.024 72 R HN 0.506 nan 8.270 nan 0.000 0.457 73 V N 4.941 124.453 119.914 -0.670 0.000 2.448 73 V HA 0.414 4.530 4.120 -0.007 0.000 0.295 73 V C -0.785 174.829 176.094 -0.799 0.000 1.025 73 V CA -0.719 61.227 62.300 -0.590 0.000 0.859 73 V CB 1.326 32.880 31.823 -0.449 0.000 0.988 73 V HN 0.523 nan 8.190 nan 0.000 0.431 74 F N 3.028 122.876 119.950 -0.170 0.000 2.449 74 F HA 0.615 5.138 4.527 -0.006 0.000 0.342 74 F C 0.440 176.180 175.800 -0.100 0.000 1.127 74 F CA -0.508 57.422 58.000 -0.117 0.000 0.975 74 F CB 1.536 40.474 39.000 -0.104 0.000 1.146 74 F HN 0.424 nan 8.300 nan 0.000 0.444 75 Q N 1.128 120.939 119.800 0.018 0.000 2.297 75 Q HA 0.605 4.941 4.340 -0.007 0.000 0.269 75 Q C -0.328 175.692 176.000 0.033 0.000 1.051 75 Q CA -1.201 54.603 55.803 0.002 0.000 0.869 75 Q CB 2.212 30.924 28.738 -0.043 0.000 1.346 75 Q HN 0.723 nan 8.270 nan 0.000 0.457 76 S N -0.282 115.435 115.700 0.028 0.000 2.645 76 S HA 0.245 4.711 4.470 -0.007 0.000 0.266 76 S C 0.009 174.631 174.600 0.036 0.000 1.258 76 S CA -0.829 57.400 58.200 0.047 0.000 0.990 76 S CB 0.717 63.951 63.200 0.057 0.000 0.967 76 S HN 0.501 nan 8.310 nan 0.000 0.556 77 T N 2.372 116.956 114.554 0.049 0.000 2.800 77 T HA 0.345 4.691 4.350 -0.007 0.000 0.283 77 T C 0.613 175.331 174.700 0.030 0.000 0.999 77 T CA 0.382 62.506 62.100 0.040 0.000 1.176 77 T CB -0.462 68.437 68.868 0.052 0.000 0.973 77 T HN 0.945 nan 8.240 nan 0.000 0.519 78 A N 4.499 127.327 122.820 0.014 0.000 2.351 78 A HA 0.426 4.741 4.320 -0.007 0.000 0.257 78 A C 0.536 178.127 177.584 0.012 0.000 1.087 78 A CA -0.718 51.321 52.037 0.003 0.000 0.798 78 A CB 0.358 19.350 19.000 -0.013 0.000 1.033 78 A HN 0.716 nan 8.150 nan 0.000 0.488 79 Q N 0.520 120.327 119.800 0.010 0.000 2.199 79 Q HA 0.337 4.673 4.340 -0.007 0.000 0.232 79 Q C 1.543 177.548 176.000 0.008 0.000 0.969 79 Q CA 0.204 56.018 55.803 0.018 0.000 0.925 79 Q CB 0.422 29.176 28.738 0.025 0.000 1.198 79 Q HN 0.858 nan 8.270 nan 0.000 0.494 80 G N 1.257 110.065 108.800 0.013 0.000 2.513 80 G HA2 -0.320 3.636 3.960 -0.007 0.000 0.219 80 G HA3 -0.320 3.636 3.960 -0.007 0.000 0.219 80 G C 0.586 175.486 174.900 0.000 0.000 1.160 80 G CA 1.572 46.677 45.100 0.008 0.000 0.767 80 G HN 0.768 nan 8.290 nan 0.000 0.571 81 D N -1.087 119.312 120.400 -0.000 0.000 2.336 81 D HA 0.320 4.956 4.640 -0.007 0.000 0.229 81 D C 1.642 177.926 176.300 -0.026 0.000 1.061 81 D CA 0.763 54.757 54.000 -0.009 0.000 0.875 81 D CB -0.340 40.459 40.800 -0.003 0.000 0.904 81 D HN 0.568 nan 8.370 nan 0.000 0.525 82 G N -0.801 107.982 108.800 -0.027 0.000 2.175 82 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.244 82 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.244 82 G C 0.448 175.314 174.900 -0.057 0.000 0.982 82 G CA 0.135 45.207 45.100 -0.047 0.000 0.641 82 G HN 0.418 nan 8.290 nan 0.000 0.527 83 T N 1.176 115.707 114.554 -0.039 0.000 2.829 83 T HA 0.420 4.766 4.350 -0.007 0.000 0.293 83 T C 0.393 175.074 174.700 -0.032 0.000 0.970 83 T CA 0.448 62.524 62.100 -0.040 0.000 1.168 83 T CB 1.428 70.287 68.868 -0.015 0.000 0.911 83 T HN 0.484 nan 8.240 nan 0.000 0.535 84 V N 6.149 126.032 119.914 -0.052 0.000 2.409 84 V HA 0.284 4.400 4.120 -0.007 0.000 0.291 84 V C 0.905 176.959 176.094 -0.066 0.000 1.020 84 V CA -0.664 61.610 62.300 -0.043 0.000 0.848 84 V CB 1.696 33.487 31.823 -0.052 0.000 0.990 84 V HN 0.845 nan 8.190 nan 0.000 0.430 85 K N 2.968 123.339 120.400 -0.047 0.000 2.314 85 K HA 0.479 4.795 4.320 -0.007 0.000 0.198 85 K C 0.546 177.083 176.600 -0.105 0.000 1.045 85 K CA 0.819 57.038 56.287 -0.112 0.000 0.988 85 K CB 0.621 33.137 32.500 0.027 0.000 0.783 85 K HN 0.726 nan 8.250 nan 0.000 0.484 86 A N 0.731 123.531 122.820 -0.034 0.000 2.549 86 A HA 0.803 5.119 4.320 -0.007 0.000 0.297 86 A C -1.618 175.951 177.584 -0.025 0.000 1.061 86 A CA -0.576 51.444 52.037 -0.029 0.000 0.690 86 A CB 1.874 20.886 19.000 0.020 0.000 1.287 86 A HN 0.090 nan 8.150 nan 0.000 0.402 87 A N 0.639 123.435 122.820 -0.039 0.000 2.610 87 A HA 0.785 5.100 4.320 -0.007 0.000 0.291 87 A C -1.606 175.954 177.584 -0.039 0.000 1.086 87 A CA -0.362 51.654 52.037 -0.036 0.000 0.677 87 A CB 0.822 19.778 19.000 -0.073 0.000 1.278 87 A HN 0.940 nan 8.150 nan 0.000 0.414 88 I N 1.063 121.628 120.570 -0.008 0.000 2.447 88 I HA 0.561 4.727 4.170 -0.007 0.000 0.287 88 I C 0.296 176.392 176.117 -0.034 0.000 1.023 88 I CA -0.516 60.777 61.300 -0.010 0.000 1.083 88 I CB 1.914 39.919 38.000 0.009 0.000 1.245 88 I HN 0.803 nan 8.210 nan 0.000 0.434 89 A N 6.635 129.345 122.820 -0.184 0.000 2.276 89 A HA 0.736 5.051 4.320 -0.007 0.000 0.316 89 A C -0.583 176.731 177.584 -0.449 0.000 1.229 89 A CA -0.448 51.312 52.037 -0.462 0.000 0.851 89 A CB 1.025 19.536 19.000 -0.815 0.000 1.165 89 A HN 0.450 nan 8.150 nan 0.000 0.513 90 V N 3.787 123.467 119.914 -0.389 0.000 2.334 90 V HA 0.244 4.360 4.120 -0.007 0.000 0.281 90 V C -0.010 175.898 176.094 -0.312 0.000 1.016 90 V CA 0.039 62.219 62.300 -0.200 0.000 0.832 90 V CB 0.310 32.144 31.823 0.019 0.000 0.999 90 V HN 0.902 nan 8.190 nan 0.000 0.439 91 F N 0.459 120.444 119.950 0.058 0.000 2.569 91 F HA 0.152 4.675 4.527 -0.007 0.000 0.295 91 F C 1.426 177.285 175.800 0.099 0.000 1.115 91 F CA 0.023 58.069 58.000 0.076 0.000 1.450 91 F CB 0.262 39.307 39.000 0.075 0.000 1.107 91 F HN 0.440 nan 8.300 nan 0.000 0.563 92 D N 0.441 120.995 120.400 0.258 0.000 2.344 92 D HA -0.099 4.537 4.640 -0.007 0.000 0.253 92 D C 1.456 177.868 176.300 0.188 0.000 1.255 92 D CA 0.418 54.552 54.000 0.224 0.000 0.894 92 D CB 0.118 41.071 40.800 0.255 0.000 1.067 92 D HN 0.209 nan 8.370 nan 0.000 0.492 93 H N 3.838 122.967 119.070 0.099 0.000 2.422 93 H HA -0.114 4.438 4.556 -0.007 0.000 0.298 93 H C 0.216 175.581 175.328 0.062 0.000 1.098 93 H CA 1.283 57.374 56.048 0.071 0.000 1.315 93 H CB 0.688 30.485 29.762 0.058 0.000 1.382 93 H HN 0.503 nan 8.280 nan 0.000 0.523 94 D N 0.378 120.925 120.400 0.244 0.000 2.367 94 D HA -0.012 4.624 4.640 -0.007 0.000 0.207 94 D C 0.636 176.999 176.300 0.104 0.000 1.034 94 D CA -0.281 53.825 54.000 0.177 0.000 0.861 94 D CB 0.175 41.072 40.800 0.161 0.000 0.943 94 D HN 0.177 nan 8.370 nan 0.000 0.515 95 L N 2.290 123.583 121.223 0.117 0.000 2.540 95 L HA 0.007 4.342 4.340 -0.007 0.000 0.276 95 L C -0.280 176.609 176.870 0.032 0.000 1.212 95 L CA 0.107 55.003 54.840 0.094 0.000 0.893 95 L CB 0.250 42.389 42.059 0.134 0.000 1.138 95 L HN -0.240 nan 8.230 nan 0.000 0.491 96 D N 3.414 123.821 120.400 0.011 0.000 2.390 96 D HA 0.358 4.994 4.640 -0.007 0.000 0.249 96 D C -0.609 175.666 176.300 -0.042 0.000 1.144 96 D CA 0.326 54.318 54.000 -0.014 0.000 0.880 96 D CB 0.911 41.702 40.800 -0.014 0.000 1.182 96 D HN 0.326 nan 8.370 nan 0.000 0.451 97 V N 3.777 123.645 119.914 -0.077 0.000 2.735 97 V HA 0.512 4.627 4.120 -0.007 0.000 0.310 97 V C -0.277 175.692 176.094 -0.209 0.000 1.061 97 V CA -0.930 61.268 62.300 -0.170 0.000 0.913 97 V CB 2.085 33.770 31.823 -0.230 0.000 1.005 97 V HN 0.461 nan 8.190 nan 0.000 0.428 98 I N 2.915 123.306 120.570 -0.298 0.000 2.569 98 I HA 0.531 4.697 4.170 -0.007 0.000 0.290 98 I C -0.578 175.180 176.117 -0.599 0.000 1.088 98 I CA -0.309 60.759 61.300 -0.387 0.000 1.047 98 I CB 1.991 39.778 38.000 -0.356 0.000 1.237 98 I HN 0.688 nan 8.210 nan 0.000 0.421 99 Q N 5.943 125.416 119.800 -0.545 0.000 2.230 99 Q HA 0.349 4.685 4.340 -0.007 0.000 0.248 99 Q C -1.756 173.867 176.000 -0.629 0.000 0.915 99 Q CA -0.467 55.060 55.803 -0.460 0.000 0.900 99 Q CB 1.949 30.592 28.738 -0.157 0.000 1.229 99 Q HN 0.617 nan 8.270 nan 0.000 0.439 100 Y N 0.847 121.113 120.300 -0.056 0.000 2.748 100 Y HA 0.224 4.770 4.550 -0.006 0.000 0.359 100 Y C -1.898 173.998 175.900 -0.007 0.000 1.030 100 Y CA -2.016 56.065 58.100 -0.032 0.000 1.169 100 Y CB 1.035 39.469 38.460 -0.044 0.000 1.127 100 Y HN 0.608 nan 8.280 nan 0.000 0.644 101 P HA -0.222 nan 4.420 nan 0.000 0.216 101 P C 1.483 178.833 177.300 0.084 0.000 1.150 101 P CA 1.520 64.663 63.100 0.072 0.000 0.843 101 P CB 0.427 32.153 31.700 0.042 0.000 0.787 102 Q N -1.025 118.833 119.800 0.097 0.000 2.226 102 Q HA -0.042 4.294 4.340 -0.007 0.000 0.204 102 Q C 2.051 178.099 176.000 0.079 0.000 0.975 102 Q CA 1.141 56.992 55.803 0.080 0.000 0.866 102 Q CB -0.565 28.220 28.738 0.078 0.000 0.915 102 Q HN 0.394 nan 8.270 nan 0.000 0.440 103 L N 0.375 121.657 121.223 0.098 0.000 2.463 103 L HA 0.066 4.402 4.340 -0.007 0.000 0.219 103 L C 1.078 178.000 176.870 0.087 0.000 1.088 103 L CA 0.236 55.121 54.840 0.075 0.000 0.849 103 L CB -0.089 41.992 42.059 0.038 0.000 1.012 103 L HN 0.073 nan 8.230 nan 0.000 0.468 104 T N -1.194 113.417 114.554 0.096 0.000 2.884 104 T HA 0.405 4.750 4.350 -0.007 0.000 0.298 104 T C 0.272 175.026 174.700 0.090 0.000 0.998 104 T CA -0.257 61.898 62.100 0.093 0.000 1.124 104 T CB 1.553 70.475 68.868 0.089 0.000 0.931 104 T HN 0.253 nan 8.240 nan 0.000 0.531 105 T N -0.202 114.412 114.554 0.101 0.000 2.604 105 T HA 0.421 4.767 4.350 -0.007 0.000 0.267 105 T C 0.879 175.641 174.700 0.104 0.000 0.923 105 T CA -1.010 61.153 62.100 0.105 0.000 1.077 105 T CB 0.754 69.700 68.868 0.130 0.000 1.392 105 T HN 0.506 nan 8.240 nan 0.000 0.531 106 N N 0.337 119.107 118.700 0.117 0.000 2.463 106 N HA 0.040 4.776 4.740 -0.007 0.000 0.181 106 N C 0.616 176.204 175.510 0.130 0.000 1.078 106 N CA 0.648 53.766 53.050 0.113 0.000 0.902 106 N CB -0.095 38.464 38.487 0.121 0.000 0.970 106 N HN 0.505 nan 8.380 nan 0.000 0.451 107 N N 0.119 118.906 118.700 0.145 0.000 2.257 107 N HA 0.211 4.947 4.740 -0.007 0.000 0.200 107 N C -0.036 175.573 175.510 0.165 0.000 1.163 107 N CA -0.017 53.113 53.050 0.134 0.000 0.891 107 N CB 1.181 39.666 38.487 -0.004 0.000 1.067 107 N HN 0.195 nan 8.380 nan 0.000 0.497 108 I N -2.922 117.748 120.570 0.166 0.000 2.769 108 I HA 0.694 4.860 4.170 -0.007 0.000 0.298 108 I C -1.371 174.816 176.117 0.118 0.000 1.128 108 I CA -1.173 60.231 61.300 0.173 0.000 1.031 108 I CB 2.482 40.620 38.000 0.231 0.000 1.235 108 I HN -0.334 nan 8.210 nan 0.000 0.423 109 V N 6.121 126.088 119.914 0.089 0.000 2.577 109 V HA 0.636 4.751 4.120 -0.007 0.000 0.303 109 V C -0.967 175.146 176.094 0.031 0.000 1.042 109 V CA -0.350 61.989 62.300 0.065 0.000 0.872 109 V CB 2.070 33.929 31.823 0.060 0.000 0.998 109 V HN 0.648 nan 8.190 nan 0.000 0.423 110 V N 6.796 126.733 119.914 0.038 0.000 2.495 110 V HA 0.700 4.816 4.120 -0.007 0.000 0.298 110 V C -0.453 175.677 176.094 0.060 0.000 1.031 110 V CA -0.526 61.778 62.300 0.006 0.000 0.871 110 V CB 1.752 33.571 31.823 -0.006 0.000 0.988 110 V HN 0.652 nan 8.190 nan 0.000 0.432 111 V N 3.019 122.924 119.914 -0.014 0.000 2.733 111 V HA 0.758 4.873 4.120 -0.007 0.000 0.306 111 V C 0.381 176.451 176.094 -0.040 0.000 1.084 111 V CA -0.296 61.949 62.300 -0.092 0.000 0.905 111 V CB 2.364 33.974 31.823 -0.356 0.000 1.010 111 V HN 0.984 nan 8.190 nan 0.000 0.424 112 G N 4.445 113.273 108.800 0.048 0.000 2.389 112 G HA2 0.757 4.713 3.960 -0.007 0.000 0.317 112 G HA3 0.757 4.713 3.960 -0.007 0.000 0.317 112 G C -0.701 174.162 174.900 -0.062 0.000 1.137 112 G CA -0.518 44.620 45.100 0.063 0.000 0.870 112 G HN 0.893 nan 8.290 nan 0.000 0.496 113 I N -1.038 119.517 120.570 -0.025 0.000 2.608 113 I HA 0.824 4.989 4.170 -0.007 0.000 0.295 113 I C -0.617 175.574 176.117 0.123 0.000 1.049 113 I CA -1.307 59.998 61.300 0.008 0.000 1.063 113 I CB 2.582 40.586 38.000 0.007 0.000 1.248 113 I HN 0.492 nan 8.210 nan 0.000 0.424 114 R N 3.414 123.975 120.500 0.100 0.000 2.673 114 R HA 0.779 5.115 4.340 -0.007 0.000 0.281 114 R C -1.285 175.000 176.300 -0.025 0.000 0.991 114 R CA -0.108 56.057 56.100 0.108 0.000 0.896 114 R CB 2.462 32.794 30.300 0.053 0.000 1.201 114 R HN 1.036 nan 8.270 nan 0.000 0.457 115 T N -0.200 114.259 114.554 -0.158 0.000 2.787 115 T HA 0.340 4.686 4.350 -0.007 0.000 0.297 115 T C 0.621 175.160 174.700 -0.269 0.000 1.221 115 T CA -0.952 60.960 62.100 -0.313 0.000 1.006 115 T CB 1.678 70.139 68.868 -0.677 0.000 1.328 115 T HN 0.536 nan 8.240 nan 0.000 0.509 116 R N 0.382 120.744 120.500 -0.229 0.000 2.091 116 R HA 0.114 4.450 4.340 -0.007 0.000 0.238 116 R C 2.677 178.859 176.300 -0.197 0.000 1.136 116 R CA 2.026 58.032 56.100 -0.158 0.000 0.959 116 R CB -1.202 29.028 30.300 -0.118 0.000 0.856 116 R HN 0.807 nan 8.270 nan 0.000 0.437 117 A N -0.101 122.490 122.820 -0.382 0.000 1.933 117 A HA -0.052 4.264 4.320 -0.007 0.000 0.218 117 A C 0.539 177.971 177.584 -0.254 0.000 1.175 117 A CA 1.557 53.337 52.037 -0.429 0.000 0.628 117 A CB -0.338 18.223 19.000 -0.732 0.000 0.814 117 A HN 0.548 nan 8.150 nan 0.000 0.444 118 W N -3.861 117.430 121.300 -0.015 0.000 2.791 118 W HA 0.631 5.287 4.660 -0.007 0.000 0.419 118 W C -1.303 175.191 176.519 -0.043 0.000 1.082 118 W CA -0.555 56.776 57.345 -0.023 0.000 1.154 118 W CB 0.535 29.983 29.460 -0.019 0.000 1.472 118 W HN 0.006 nan 8.180 nan 0.000 0.584 119 E N 1.295 121.779 120.200 0.473 0.000 2.265 119 E HA 0.540 4.886 4.350 -0.007 0.000 0.262 119 E C -1.628 175.027 176.600 0.093 0.000 0.889 119 E CA -0.558 56.012 56.400 0.282 0.000 0.789 119 E CB 1.895 31.684 29.700 0.149 0.000 1.221 119 E HN 0.424 nan 8.360 nan 0.000 0.414 120 I N 3.147 123.704 120.570 -0.022 0.000 2.433 120 I HA 0.270 4.436 4.170 -0.007 0.000 0.292 120 I C -0.234 175.803 176.117 -0.132 0.000 1.001 120 I CA -0.764 60.419 61.300 -0.195 0.000 1.119 120 I CB 2.243 39.955 38.000 -0.479 0.000 1.289 120 I HN 0.405 nan 8.210 nan 0.000 0.438 121 T N 7.238 121.704 114.554 -0.146 0.000 2.749 121 T HA 0.508 4.854 4.350 -0.007 0.000 0.295 121 T C -0.087 174.473 174.700 -0.233 0.000 0.936 121 T CA -0.273 61.730 62.100 -0.163 0.000 1.060 121 T CB 0.344 69.075 68.868 -0.227 0.000 0.904 121 T HN 0.256 nan 8.240 nan 0.000 0.500 122 L N 3.507 124.609 121.223 -0.202 0.000 2.331 122 L HA 0.846 5.182 4.340 -0.007 0.000 0.275 122 L C -0.259 176.456 176.870 -0.258 0.000 1.022 122 L CA -1.111 53.596 54.840 -0.222 0.000 0.812 122 L CB 1.835 43.809 42.059 -0.141 0.000 1.257 122 L HN 0.365 nan 8.230 nan 0.000 0.435 123 V N 1.212 120.942 119.914 -0.307 0.000 2.733 123 V HA 0.598 4.714 4.120 -0.007 0.000 0.306 123 V C -1.023 175.023 176.094 -0.080 0.000 1.084 123 V CA -0.115 62.045 62.300 -0.235 0.000 0.905 123 V CB 2.290 33.848 31.823 -0.442 0.000 1.010 123 V HN 0.757 nan 8.190 nan 0.000 0.424 124 S N 5.917 121.605 115.700 -0.020 0.000 2.454 124 S HA 0.855 5.321 4.470 -0.007 0.000 0.306 124 S C -1.062 173.558 174.600 0.034 0.000 1.100 124 S CA -0.387 57.784 58.200 -0.048 0.000 1.087 124 S CB 1.002 64.163 63.200 -0.065 0.000 1.019 124 S HN 1.272 nan 8.310 nan 0.000 0.480 125 Y N 2.355 122.599 120.300 -0.092 0.000 2.609 125 Y HA 0.785 5.332 4.550 -0.006 0.000 0.342 125 Y C -1.547 174.218 175.900 -0.225 0.000 1.058 125 Y CA -1.497 56.517 58.100 -0.142 0.000 1.055 125 Y CB 1.092 39.425 38.460 -0.211 0.000 1.292 125 Y HN 0.628 nan 8.280 nan 0.000 0.476 126 Y N 2.572 122.763 120.300 -0.181 0.000 2.358 126 Y HA 0.571 5.117 4.550 -0.007 0.000 0.324 126 Y C -2.380 173.469 175.900 -0.084 0.000 1.123 126 Y CA -1.742 56.220 58.100 -0.229 0.000 1.067 126 Y CB 1.331 39.707 38.460 -0.140 0.000 1.230 126 Y HN 0.705 nan 8.280 nan 0.000 0.429 127 F N 5.712 125.244 119.950 -0.696 0.000 2.402 127 F HA 0.359 4.882 4.527 -0.007 0.000 0.355 127 F C 0.155 175.589 175.800 -0.611 0.000 1.123 127 F CA -1.285 56.334 58.000 -0.635 0.000 1.021 127 F CB 1.154 40.041 39.000 -0.188 0.000 1.160 127 F HN 0.398 nan 8.300 nan 0.000 0.451 128 E N 4.634 124.779 120.200 -0.092 0.000 2.481 128 E HA -0.045 4.301 4.350 -0.007 0.000 0.263 128 E C -1.793 174.858 176.600 0.085 0.000 0.992 128 E CA -1.251 55.167 56.400 0.030 0.000 0.938 128 E CB 0.365 30.199 29.700 0.223 0.000 0.933 128 E HN 0.358 nan 8.360 nan 0.000 0.453 129 P HA -0.095 nan 4.420 nan 0.000 0.231 129 P C 0.254 177.607 177.300 0.088 0.000 1.168 129 P CA 0.976 64.127 63.100 0.086 0.000 0.779 129 P CB 0.366 32.114 31.700 0.080 0.000 0.844 130 D N -1.413 119.045 120.400 0.096 0.000 2.501 130 D HA 0.121 4.757 4.640 -0.007 0.000 0.226 130 D C 0.242 176.583 176.300 0.069 0.000 1.198 130 D CA -0.162 53.883 54.000 0.075 0.000 0.830 130 D CB 0.217 41.060 40.800 0.073 0.000 1.014 130 D HN -0.013 nan 8.370 nan 0.000 0.496 131 K N 1.226 121.677 120.400 0.085 0.000 2.371 131 K HA 0.443 4.759 4.320 -0.007 0.000 0.251 131 K C -2.793 173.789 176.600 -0.030 0.000 0.934 131 K CA -1.906 54.407 56.287 0.043 0.000 0.798 131 K CB 2.109 34.678 32.500 0.116 0.000 1.204 131 K HN -0.123 nan 8.250 nan 0.000 0.427 132 P HA 0.076 nan 4.420 nan 0.000 0.262 132 P C 0.734 177.852 177.300 -0.303 0.000 1.182 132 P CA 0.184 63.182 63.100 -0.169 0.000 0.761 132 P CB 0.446 32.039 31.700 -0.178 0.000 0.795 133 I N 2.249 122.699 120.570 -0.200 0.000 2.928 133 I HA -0.173 3.993 4.170 -0.007 0.000 0.266 133 I C 1.446 177.361 176.117 -0.337 0.000 1.234 133 I CA 0.935 62.090 61.300 -0.241 0.000 1.483 133 I CB 0.178 38.124 38.000 -0.090 0.000 1.097 133 I HN 0.322 nan 8.210 nan 0.000 0.455 134 E N 0.951 120.988 120.200 -0.273 0.000 2.048 134 E HA -0.287 4.059 4.350 -0.007 0.000 0.202 134 E C 2.308 178.747 176.600 -0.267 0.000 1.021 134 E CA 2.315 58.578 56.400 -0.229 0.000 0.825 134 E CB -0.299 29.296 29.700 -0.174 0.000 0.756 134 E HN 0.606 nan 8.360 nan 0.000 0.454 135 S N -0.515 114.968 115.700 -0.362 0.000 2.399 135 S HA -0.201 4.265 4.470 -0.007 0.000 0.231 135 S C 2.027 176.488 174.600 -0.231 0.000 1.022 135 S CA 1.100 59.119 58.200 -0.302 0.000 0.983 135 S CB -0.738 62.258 63.200 -0.339 0.000 0.803 135 S HN 0.406 nan 8.310 nan 0.000 0.480 136 Y N 1.464 121.576 120.300 -0.314 0.000 2.314 136 Y HA 0.153 4.698 4.550 -0.007 0.000 0.293 136 Y C 2.370 178.017 175.900 -0.421 0.000 1.129 136 Y CA 0.343 58.148 58.100 -0.490 0.000 1.201 136 Y CB -0.294 37.434 38.460 -1.222 0.000 0.999 136 Y HN 0.212 nan 8.280 nan 0.000 0.541 137 L N 0.039 121.120 121.223 -0.236 0.000 2.141 137 L HA -0.176 4.160 4.340 -0.007 0.000 0.209 137 L C 2.030 178.835 176.870 -0.107 0.000 1.094 137 L CA 1.275 56.007 54.840 -0.180 0.000 0.763 137 L CB -0.427 41.527 42.059 -0.176 0.000 0.908 137 L HN 0.315 nan 8.230 nan 0.000 0.437 138 E N -0.074 120.071 120.200 -0.092 0.000 2.072 138 E HA -0.245 4.100 4.350 -0.007 0.000 0.191 138 E C 2.200 178.796 176.600 -0.008 0.000 0.985 138 E CA 0.963 57.331 56.400 -0.053 0.000 0.801 138 E CB -0.077 29.589 29.700 -0.056 0.000 0.750 138 E HN 0.538 nan 8.360 nan 0.000 0.452 139 Q N 0.175 119.989 119.800 0.024 0.000 2.124 139 Q HA -0.161 4.175 4.340 -0.007 0.000 0.202 139 Q C 2.194 178.261 176.000 0.110 0.000 0.977 139 Q CA 0.836 56.689 55.803 0.084 0.000 0.850 139 Q CB 0.043 28.870 28.738 0.148 0.000 0.901 139 Q HN 0.276 nan 8.270 nan 0.000 0.429 140 I N 1.161 121.781 120.570 0.083 0.000 2.226 140 I HA -0.251 3.914 4.170 -0.007 0.000 0.245 140 I C 1.976 178.130 176.117 0.063 0.000 1.100 140 I CA 1.548 62.904 61.300 0.093 0.000 1.374 140 I CB -0.913 37.038 38.000 -0.081 0.000 1.057 140 I HN 0.202 nan 8.210 nan 0.000 0.413 141 K N 0.375 120.775 120.400 -0.001 0.000 2.002 141 K HA -0.211 4.105 4.320 -0.007 0.000 0.209 141 K C 2.228 178.842 176.600 0.023 0.000 1.048 141 K CA 1.413 57.695 56.287 -0.009 0.000 0.930 141 K CB -0.295 32.184 32.500 -0.035 0.000 0.714 141 K HN 0.160 nan 8.250 nan 0.000 0.438 142 R N 1.146 121.663 120.500 0.029 0.000 2.103 142 R HA -0.163 4.173 4.340 -0.007 0.000 0.242 142 R C 2.125 178.447 176.300 0.037 0.000 1.142 142 R CA 1.433 57.550 56.100 0.028 0.000 0.960 142 R CB -0.259 30.060 30.300 0.033 0.000 0.858 142 R HN -0.006 nan 8.270 nan 0.000 0.439 143 V N 1.052 121.013 119.914 0.078 0.000 2.358 143 V HA -0.193 3.922 4.120 -0.007 0.000 0.246 143 V C 2.462 178.598 176.094 0.069 0.000 1.047 143 V CA 1.926 64.268 62.300 0.071 0.000 1.035 143 V CB -0.504 31.416 31.823 0.162 0.000 0.658 143 V HN 0.421 nan 8.190 nan 0.000 0.452 144 E N 0.964 121.244 120.200 0.133 0.000 2.051 144 E HA -0.245 4.101 4.350 -0.007 0.000 0.192 144 E C 2.463 179.082 176.600 0.032 0.000 0.991 144 E CA 1.924 58.389 56.400 0.108 0.000 0.799 144 E CB -0.064 29.693 29.700 0.095 0.000 0.748 144 E HN 0.755 nan 8.360 nan 0.000 0.449 145 R N 0.583 121.091 120.500 0.014 0.000 2.062 145 R HA -0.014 4.322 4.340 -0.007 0.000 0.229 145 R C 2.230 178.522 176.300 -0.014 0.000 1.128 145 R CA 1.398 57.496 56.100 -0.003 0.000 0.960 145 R CB -0.459 29.837 30.300 -0.006 0.000 0.855 145 R HN -0.137 nan 8.270 nan 0.000 0.432 146 K N -0.118 120.270 120.400 -0.019 0.000 2.569 146 K HA 0.031 4.347 4.320 -0.007 0.000 0.193 146 K C 0.528 177.082 176.600 -0.076 0.000 1.026 146 K CA 0.352 56.618 56.287 -0.035 0.000 1.093 146 K CB 0.272 32.756 32.500 -0.027 0.000 0.849 146 K HN 0.172 nan 8.250 nan 0.000 0.509 147 M N -0.510 119.042 119.600 -0.080 0.000 2.414 147 M HA 0.255 4.731 4.480 -0.007 0.000 0.393 147 M C -0.554 175.696 176.300 -0.084 0.000 1.055 147 M CA 0.154 55.372 55.300 -0.137 0.000 0.937 147 M CB 1.737 34.212 32.600 -0.208 0.000 1.631 147 M HN 0.155 nan 8.290 nan 0.000 0.567 148 G N 1.364 110.138 108.800 -0.042 0.000 2.733 148 G HA2 -0.099 3.857 3.960 -0.007 0.000 0.686 148 G HA3 -0.099 3.857 3.960 -0.007 0.000 0.686 148 G C -2.551 172.346 174.900 -0.005 0.000 1.373 148 G CA -0.424 44.663 45.100 -0.021 0.000 0.838 148 G HN 0.176 nan 8.290 nan 0.000 0.588 149 P HA 0.199 nan 4.420 nan 0.000 0.256 149 P C 0.164 177.480 177.300 0.026 0.000 1.384 149 P CA 0.557 63.668 63.100 0.019 0.000 0.879 149 P CB 0.147 31.855 31.700 0.012 0.000 1.403 150 K N -0.076 120.333 120.400 0.015 0.000 2.480 150 K HA 0.440 4.755 4.320 -0.007 0.000 0.258 150 K C 0.082 176.675 176.600 -0.011 0.000 0.990 150 K CA -0.899 55.395 56.287 0.012 0.000 0.857 150 K CB 1.573 34.080 32.500 0.011 0.000 1.384 150 K HN -0.348 nan 8.250 nan 0.000 0.446 151 R N 0.377 120.861 120.500 -0.027 0.000 3.422 151 R HA -0.180 4.156 4.340 -0.007 0.000 0.267 151 R C -0.998 175.244 176.300 -0.097 0.000 1.074 151 R CA 0.582 56.635 56.100 -0.079 0.000 0.718 151 R CB -2.388 27.868 30.300 -0.073 0.000 1.157 151 R HN 0.516 nan 8.270 nan 0.000 0.440 152 L N 0.799 121.994 121.223 -0.048 0.000 2.346 152 L HA 0.657 4.993 4.340 -0.007 0.000 0.276 152 L C 0.533 177.382 176.870 -0.035 0.000 1.006 152 L CA -0.814 53.986 54.840 -0.066 0.000 0.817 152 L CB 1.823 43.931 42.059 0.083 0.000 1.272 152 L HN -0.001 nan 8.230 nan 0.000 0.421 153 I N 2.449 122.914 120.570 -0.175 0.000 2.534 153 I HA 0.399 4.565 4.170 -0.007 0.000 0.288 153 I C -1.204 174.755 176.117 -0.265 0.000 1.077 153 I CA -0.280 60.958 61.300 -0.104 0.000 1.051 153 I CB 2.101 40.063 38.000 -0.064 0.000 1.234 153 I HN 0.306 nan 8.210 nan 0.000 0.425 154 F N 3.166 122.911 119.950 -0.342 0.000 2.508 154 F HA 0.826 5.349 4.527 -0.007 0.000 0.325 154 F C 0.610 176.164 175.800 -0.409 0.000 1.090 154 F CA -0.788 56.941 58.000 -0.452 0.000 0.945 154 F CB 2.377 40.747 39.000 -1.049 0.000 1.156 154 F HN 0.383 nan 8.300 nan 0.000 0.463 155 G N 0.396 109.189 108.800 -0.013 0.000 2.753 155 G HA2 0.641 4.596 3.960 -0.007 0.000 0.295 155 G HA3 0.641 4.596 3.960 -0.007 0.000 0.295 155 G C -0.963 173.547 174.900 -0.650 0.000 1.437 155 G CA -0.345 44.661 45.100 -0.157 0.000 1.094 155 G HN 1.038 nan 8.290 nan 0.000 0.540 156 G N 0.216 108.401 108.800 -1.026 0.000 2.325 156 G HA2 0.439 4.395 3.960 -0.007 0.000 0.295 156 G HA3 0.439 4.395 3.960 -0.007 0.000 0.295 156 G C -2.105 172.253 174.900 -0.903 0.000 1.274 156 G CA -0.577 43.667 45.100 -1.426 0.000 0.857 156 G HN 0.669 nan 8.290 nan 0.000 0.499 157 D N 0.216 120.221 120.400 -0.659 0.000 2.373 157 D HA 0.625 5.261 4.640 -0.007 0.000 0.227 157 D C 0.921 177.082 176.300 -0.232 0.000 1.091 157 D CA 0.222 54.065 54.000 -0.263 0.000 0.840 157 D CB 1.371 42.128 40.800 -0.072 0.000 1.060 157 D HN 0.641 nan 8.370 nan 0.000 0.502 158 A N 3.831 126.630 122.820 -0.035 0.000 2.195 158 A HA 0.093 4.409 4.320 -0.007 0.000 0.210 158 A C 0.901 178.597 177.584 0.186 0.000 1.165 158 A CA -0.037 52.063 52.037 0.106 0.000 0.806 158 A CB -0.644 18.441 19.000 0.141 0.000 0.847 158 A HN 0.806 nan 8.150 nan 0.000 0.482 159 N N -1.173 117.593 118.700 0.111 0.000 2.714 159 N HA -0.149 4.587 4.740 -0.007 0.000 0.252 159 N C -0.301 175.331 175.510 0.205 0.000 1.014 159 N CA 0.510 53.639 53.050 0.133 0.000 0.735 159 N CB -0.801 37.730 38.487 0.075 0.000 0.924 159 N HN 0.790 nan 8.380 nan 0.000 0.540 160 A N 0.205 123.200 122.820 0.291 0.000 2.520 160 A HA 0.631 4.947 4.320 -0.007 0.000 0.298 160 A C -0.675 177.255 177.584 0.576 0.000 1.051 160 A CA -0.853 51.413 52.037 0.382 0.000 0.690 160 A CB 1.461 20.717 19.000 0.427 0.000 1.281 160 A HN 0.149 nan 8.150 nan 0.000 0.402 161 K N 0.734 121.356 120.400 0.369 0.000 2.182 161 K HA 0.744 5.060 4.320 -0.007 0.000 0.262 161 K C -0.732 175.754 176.600 -0.189 0.000 0.957 161 K CA -0.495 55.912 56.287 0.201 0.000 0.842 161 K CB 1.930 34.488 32.500 0.097 0.000 1.099 161 K HN 0.615 nan 8.250 nan 0.000 0.438 162 S N 0.378 115.608 115.700 -0.782 0.000 2.563 162 S HA 0.083 4.549 4.470 -0.007 0.000 0.279 162 S C 0.631 174.688 174.600 -0.906 0.000 1.155 162 S CA -0.630 56.948 58.200 -1.037 0.000 0.928 162 S CB 1.146 63.290 63.200 -1.761 0.000 1.107 162 S HN 0.724 nan 8.310 nan 0.000 0.462 163 T N 1.135 115.364 114.554 -0.541 0.000 2.977 163 T HA -0.058 4.288 4.350 -0.007 0.000 0.271 163 T C 1.227 175.655 174.700 -0.454 0.000 1.105 163 T CA 0.815 62.645 62.100 -0.450 0.000 1.116 163 T CB -0.490 68.120 68.868 -0.430 0.000 0.878 163 T HN 0.726 nan 8.240 nan 0.000 0.509 164 W N 1.277 122.342 121.300 -0.391 0.000 2.525 164 W HA 0.146 4.803 4.660 -0.005 0.000 0.259 164 W C 0.840 177.350 176.519 -0.016 0.000 1.253 164 W CA -0.241 56.993 57.345 -0.185 0.000 1.262 164 W CB -0.189 29.189 29.460 -0.136 0.000 1.122 164 W HN 0.655 nan 8.180 nan 0.000 0.607 165 W N -1.317 120.064 121.300 0.135 0.000 1.894 165 W HA 0.661 5.317 4.660 -0.008 0.000 0.342 165 W C 0.929 177.466 176.519 0.031 0.000 0.861 165 W CA -1.046 56.330 57.345 0.050 0.000 2.584 165 W CB -0.340 29.158 29.460 0.063 0.000 1.373 165 W HN -0.037 nan 8.180 nan 0.000 0.599 166 G N 0.862 109.684 108.800 0.037 0.000 2.168 166 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.263 166 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.263 166 G C 0.543 175.445 174.900 0.004 0.000 0.977 166 G CA 0.361 45.474 45.100 0.023 0.000 0.659 166 G HN 0.351 nan 8.290 nan 0.000 0.533 167 S N -0.491 115.162 115.700 -0.079 0.000 2.589 167 S HA 0.309 4.775 4.470 -0.007 0.000 0.265 167 S C 1.533 176.089 174.600 -0.072 0.000 1.342 167 S CA 0.369 58.541 58.200 -0.046 0.000 1.005 167 S CB 1.510 64.642 63.200 -0.113 0.000 0.909 167 S HN 0.510 nan 8.310 nan 0.000 0.555 168 K N 0.910 121.295 120.400 -0.024 0.000 2.152 168 K HA -0.147 4.169 4.320 -0.007 0.000 0.206 168 K C 0.586 177.151 176.600 -0.058 0.000 1.048 168 K CA 1.405 57.676 56.287 -0.026 0.000 0.933 168 K CB 0.061 32.569 32.500 0.012 0.000 0.721 168 K HN 0.826 nan 8.250 nan 0.000 0.447 169 E N -1.014 119.142 120.200 -0.074 0.000 2.449 169 E HA 0.192 4.538 4.350 -0.007 0.000 0.278 169 E C -1.594 174.926 176.600 -0.132 0.000 1.059 169 E CA -1.086 55.258 56.400 -0.095 0.000 0.854 169 E CB 0.702 30.373 29.700 -0.048 0.000 1.465 169 E HN -0.139 nan 8.360 nan 0.000 0.462 170 D N 2.114 122.440 120.400 -0.123 0.000 2.443 170 D HA 0.205 4.840 4.640 -0.007 0.000 0.221 170 D C -0.946 175.320 176.300 -0.056 0.000 1.097 170 D CA -0.148 53.777 54.000 -0.126 0.000 0.865 170 D CB 0.983 41.718 40.800 -0.109 0.000 1.034 170 D HN 0.431 nan 8.370 nan 0.000 0.511 171 D N -0.244 120.141 120.400 -0.025 0.000 2.466 171 D HA 0.349 4.985 4.640 -0.007 0.000 0.262 171 D C 1.157 177.471 176.300 0.023 0.000 1.177 171 D CA -0.890 53.118 54.000 0.013 0.000 1.035 171 D CB 0.660 41.486 40.800 0.044 0.000 1.105 171 D HN 0.127 nan 8.370 nan 0.000 0.551 172 A N -0.151 122.686 122.820 0.027 0.000 1.972 172 A HA -0.184 4.132 4.320 -0.007 0.000 0.219 172 A C 2.148 179.758 177.584 0.043 0.000 1.169 172 A CA 1.326 53.378 52.037 0.024 0.000 0.635 172 A CB -0.625 18.383 19.000 0.014 0.000 0.810 172 A HN 0.546 nan 8.150 nan 0.000 0.446 173 R N -0.978 119.566 120.500 0.072 0.000 2.075 173 R HA -0.065 4.270 4.340 -0.007 0.000 0.232 173 R C 2.447 178.848 176.300 0.169 0.000 1.126 173 R CA 1.100 57.264 56.100 0.108 0.000 0.963 173 R CB -0.643 29.740 30.300 0.139 0.000 0.858 173 R HN 0.521 nan 8.270 nan 0.000 0.435 174 G N 1.110 110.030 108.800 0.200 0.000 2.440 174 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.218 174 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.218 174 G C 0.818 175.812 174.900 0.157 0.000 1.154 174 G CA 1.113 46.374 45.100 0.269 0.000 0.767 174 G HN 0.211 nan 8.290 nan 0.000 0.552 175 D N 0.284 120.723 120.400 0.064 0.000 2.097 175 D HA -0.081 4.555 4.640 -0.007 0.000 0.195 175 D C 2.710 179.020 176.300 0.017 0.000 0.989 175 D CA 0.884 54.902 54.000 0.029 0.000 0.827 175 D CB -0.275 40.532 40.800 0.011 0.000 0.966 175 D HN 0.381 nan 8.370 nan 0.000 0.456 176 Q N -0.372 119.440 119.800 0.020 0.000 2.084 176 Q HA -0.136 4.200 4.340 -0.007 0.000 0.202 176 Q C 2.212 178.193 176.000 -0.031 0.000 0.978 176 Q CA 0.628 56.421 55.803 -0.017 0.000 0.844 176 Q CB -0.176 28.548 28.738 -0.024 0.000 0.898 176 Q HN 0.206 nan 8.270 nan 0.000 0.426 177 L N 0.326 121.566 121.223 0.029 0.000 2.017 177 L HA -0.179 4.157 4.340 -0.007 0.000 0.208 177 L C 2.139 178.962 176.870 -0.078 0.000 1.073 177 L CA 1.725 56.558 54.840 -0.012 0.000 0.745 177 L CB -0.506 41.623 42.059 0.117 0.000 0.894 177 L HN 0.214 nan 8.230 nan 0.000 0.432 178 M N -0.398 119.215 119.600 0.022 0.000 2.108 178 M HA -0.107 4.369 4.480 -0.007 0.000 0.261 178 M C 2.265 178.462 176.300 -0.172 0.000 1.066 178 M CA 1.640 56.890 55.300 -0.083 0.000 1.107 178 M CB -2.117 30.443 32.600 -0.066 0.000 1.356 178 M HN 0.436 nan 8.290 nan 0.000 0.406 179 G N -0.692 108.035 108.800 -0.122 0.000 2.421 179 G HA2 -0.209 3.746 3.960 -0.007 0.000 0.216 179 G HA3 -0.209 3.746 3.960 -0.007 0.000 0.216 179 G C 1.533 176.336 174.900 -0.163 0.000 1.171 179 G CA 1.574 46.596 45.100 -0.130 0.000 0.775 179 G HN 0.420 nan 8.290 nan 0.000 0.543 180 T N 1.329 115.778 114.554 -0.175 0.000 2.746 180 T HA -0.081 4.265 4.350 -0.007 0.000 0.267 180 T C 2.354 176.888 174.700 -0.277 0.000 1.039 180 T CA 0.956 62.932 62.100 -0.206 0.000 1.142 180 T CB -0.202 68.537 68.868 -0.214 0.000 0.866 180 T HN 0.037 nan 8.240 nan 0.000 0.444 181 L N 1.290 122.297 121.223 -0.360 0.000 2.042 181 L HA 0.020 4.356 4.340 -0.007 0.000 0.210 181 L C 2.843 179.498 176.870 -0.359 0.000 1.076 181 L CA 1.813 56.383 54.840 -0.451 0.000 0.749 181 L CB -1.501 40.239 42.059 -0.532 0.000 0.893 181 L HN 0.362 nan 8.230 nan 0.000 0.432 182 G N -1.241 107.376 108.800 -0.304 0.000 2.440 182 G HA2 -0.270 3.686 3.960 -0.007 0.000 0.218 182 G HA3 -0.270 3.686 3.960 -0.007 0.000 0.218 182 G C 1.552 176.330 174.900 -0.203 0.000 1.154 182 G CA 0.772 45.716 45.100 -0.260 0.000 0.767 182 G HN 0.455 nan 8.290 nan 0.000 0.552 183 E N -0.200 119.894 120.200 -0.178 0.000 2.150 183 E HA 0.032 4.378 4.350 -0.007 0.000 0.193 183 E C 2.275 178.797 176.600 -0.131 0.000 0.985 183 E CA 0.425 56.744 56.400 -0.135 0.000 0.814 183 E CB -0.090 29.539 29.700 -0.119 0.000 0.752 183 E HN 0.423 nan 8.360 nan 0.000 0.466 184 L N -0.899 120.225 121.223 -0.166 0.000 2.592 184 L HA 0.236 4.572 4.340 -0.007 0.000 0.227 184 L C 1.294 178.077 176.870 -0.145 0.000 1.127 184 L CA 0.262 55.018 54.840 -0.139 0.000 0.884 184 L CB 0.067 42.035 42.059 -0.152 0.000 1.065 184 L HN 0.234 nan 8.230 nan 0.000 0.457 185 G N 1.235 109.908 108.800 -0.211 0.000 2.160 185 G HA2 -0.277 3.678 3.960 -0.007 0.000 0.251 185 G HA3 -0.277 3.678 3.960 -0.007 0.000 0.251 185 G C 0.152 174.793 174.900 -0.432 0.000 1.008 185 G CA -0.089 44.857 45.100 -0.256 0.000 0.724 185 G HN 0.247 nan 8.290 nan 0.000 0.514 186 L N 1.267 122.239 121.223 -0.418 0.000 2.349 186 L HA 0.454 4.790 4.340 -0.007 0.000 0.275 186 L C 0.572 177.119 176.870 -0.538 0.000 1.115 186 L CA -0.732 53.911 54.840 -0.328 0.000 0.820 186 L CB 0.686 42.589 42.059 -0.261 0.000 1.135 186 L HN 0.176 nan 8.230 nan 0.000 0.445 187 H N 3.892 122.953 119.070 -0.016 0.000 2.489 187 H HA 0.407 4.959 4.556 -0.007 0.000 0.343 187 H C -0.185 175.152 175.328 0.016 0.000 1.086 187 H CA -0.733 55.292 56.048 -0.038 0.000 1.198 187 H CB 2.049 31.791 29.762 -0.032 0.000 1.490 187 H HN 0.441 nan 8.280 nan 0.000 0.504 188 I N 3.258 123.880 120.570 0.087 0.000 2.648 188 I HA -0.142 4.024 4.170 -0.007 0.000 0.284 188 I C 1.281 177.385 176.117 -0.020 0.000 1.153 188 I CA 0.285 61.632 61.300 0.078 0.000 1.426 188 I CB 0.856 38.936 38.000 0.133 0.000 1.381 188 I HN 0.468 nan 8.210 nan 0.000 0.571 189 L N 4.606 125.726 121.223 -0.170 0.000 2.515 189 L HA 0.124 4.460 4.340 -0.007 0.000 0.223 189 L C 0.732 177.078 176.870 -0.873 0.000 1.079 189 L CA -0.017 54.585 54.840 -0.397 0.000 0.857 189 L CB -0.241 41.567 42.059 -0.418 0.000 1.050 189 L HN 0.600 nan 8.230 nan 0.000 0.476 190 N N 1.225 119.352 118.700 -0.955 0.000 2.265 190 N HA 0.041 4.776 4.740 -0.007 0.000 0.231 190 N C -0.436 174.647 175.510 -0.713 0.000 1.266 190 N CA 0.871 53.105 53.050 -1.359 0.000 0.862 190 N CB 0.298 38.475 38.487 -0.516 0.000 1.100 190 N HN 0.140 nan 8.380 nan 0.000 0.439 191 E N -1.130 118.751 120.200 -0.531 0.000 2.401 191 E HA 0.538 4.884 4.350 -0.007 0.000 0.280 191 E C -0.233 176.455 176.600 0.148 0.000 1.039 191 E CA -0.451 55.920 56.400 -0.048 0.000 0.814 191 E CB 1.657 31.396 29.700 0.065 0.000 1.275 191 E HN 0.679 nan 8.360 nan 0.000 0.448 192 G N 1.757 110.630 108.800 0.121 0.000 2.693 192 G HA2 -0.208 3.748 3.960 -0.007 0.000 0.226 192 G HA3 -0.208 3.748 3.960 -0.007 0.000 0.226 192 G C -0.272 174.701 174.900 0.122 0.000 1.354 192 G CA 0.254 45.436 45.100 0.137 0.000 0.873 192 G HN 0.764 nan 8.290 nan 0.000 0.562 193 D N -1.969 118.501 120.400 0.118 0.000 2.562 193 D HA 0.266 4.902 4.640 -0.007 0.000 0.246 193 D C 0.613 176.978 176.300 0.109 0.000 1.347 193 D CA 0.244 54.303 54.000 0.099 0.000 0.800 193 D CB -0.102 40.731 40.800 0.054 0.000 1.111 193 D HN 0.697 nan 8.370 nan 0.000 0.508 194 V N 3.286 123.281 119.914 0.135 0.000 2.540 194 V HA 0.185 4.301 4.120 -0.007 0.000 0.297 194 V C -1.755 174.418 176.094 0.130 0.000 1.024 194 V CA -0.869 61.500 62.300 0.115 0.000 1.105 194 V CB 0.368 32.261 31.823 0.116 0.000 0.938 194 V HN 0.169 nan 8.190 nan 0.000 0.482 195 P HA 0.041 nan 4.420 nan 0.000 0.264 195 P C 0.755 178.127 177.300 0.121 0.000 1.193 195 P CA 0.163 63.319 63.100 0.093 0.000 0.763 195 P CB 0.756 32.474 31.700 0.030 0.000 0.810 196 T N 0.091 114.760 114.554 0.193 0.000 3.081 196 T HA 0.174 4.519 4.350 -0.007 0.000 0.250 196 T C 0.028 174.892 174.700 0.272 0.000 1.100 196 T CA 0.059 62.301 62.100 0.236 0.000 1.038 196 T CB -0.402 68.649 68.868 0.306 0.000 0.962 196 T HN 0.332 nan 8.240 nan 0.000 0.516 197 F N 1.438 121.388 119.950 0.000 0.000 2.585 197 F HA 0.593 5.116 4.527 -0.007 0.000 0.319 197 F C -2.004 173.685 175.800 -0.185 0.000 1.165 197 F CA -1.408 56.489 58.000 -0.172 0.000 0.949 197 F CB 1.884 40.725 39.000 -0.265 0.000 1.218 197 F HN 0.029 nan 8.300 nan 0.000 0.453 198 D N 3.952 123.971 120.400 -0.635 0.000 2.780 198 D HA 0.721 5.357 4.640 -0.007 0.000 0.242 198 D C -1.197 174.808 176.300 -0.493 0.000 1.135 198 D CA 0.054 53.821 54.000 -0.390 0.000 0.859 198 D CB 2.364 43.040 40.800 -0.207 0.000 1.530 198 D HN 0.529 nan 8.370 nan 0.000 0.493 206 Y N 1.522 121.864 120.300 0.071 0.000 2.323 206 Y HA 0.607 5.152 4.550 -0.007 0.000 0.322 206 Y C -1.087 174.910 175.900 0.161 0.000 1.133 206 Y CA -0.708 57.461 58.100 0.115 0.000 1.093 206 Y CB 1.987 40.535 38.460 0.148 0.000 1.203 206 Y HN 0.887 nan 8.280 nan 0.000 0.427 207 Q N 3.810 123.400 119.800 -0.351 0.000 2.387 207 Q HA 0.870 5.206 4.340 -0.007 0.000 0.273 207 Q C -1.112 174.642 176.000 -0.410 0.000 1.089 207 Q CA -1.101 54.516 55.803 -0.310 0.000 0.824 207 Q CB 2.745 31.422 28.738 -0.102 0.000 1.367 207 Q HN 0.782 nan 8.270 nan 0.000 0.443 208 S N 0.558 116.152 115.700 -0.177 0.000 2.615 208 S HA 0.571 5.036 4.470 -0.007 0.000 0.268 208 S C -1.368 173.299 174.600 0.112 0.000 1.146 208 S CA -1.133 57.029 58.200 -0.064 0.000 0.818 208 S CB 1.497 64.610 63.200 -0.146 0.000 1.111 208 S HN 0.591 nan 8.310 nan 0.000 0.465 209 R N 1.146 121.754 120.500 0.180 0.000 2.407 209 R HA 0.519 4.855 4.340 -0.007 0.000 0.298 209 R C 0.298 176.834 176.300 0.394 0.000 1.166 209 R CA -0.329 55.947 56.100 0.293 0.000 1.006 209 R CB 1.437 31.928 30.300 0.319 0.000 1.145 209 R HN 0.678 nan 8.270 nan 0.000 0.538 210 V N -2.516 117.592 119.914 0.323 0.000 3.477 210 V HA 0.252 4.368 4.120 -0.007 0.000 0.297 210 V C 0.128 176.303 176.094 0.136 0.000 1.433 210 V CA -0.044 62.434 62.300 0.296 0.000 1.052 210 V CB 0.498 32.455 31.823 0.223 0.000 0.895 210 V HN 0.398 nan 8.190 nan 0.000 0.438 211 D N 1.713 122.193 120.400 0.133 0.000 2.225 211 D HA 0.560 5.196 4.640 -0.007 0.000 0.248 211 D C -0.697 175.561 176.300 -0.069 0.000 1.096 211 D CA 0.155 54.172 54.000 0.028 0.000 0.863 211 D CB 2.848 43.718 40.800 0.116 0.000 1.156 211 D HN 0.242 nan 8.370 nan 0.000 0.450 212 V N 1.470 121.299 119.914 -0.142 0.000 2.823 212 V HA 0.507 4.623 4.120 -0.007 0.000 0.312 212 V C 0.069 176.193 176.094 0.050 0.000 1.072 212 V CA -0.712 61.494 62.300 -0.158 0.000 0.937 212 V CB 2.313 33.856 31.823 -0.467 0.000 1.013 212 V HN 0.504 nan 8.190 nan 0.000 0.430 213 T N 4.455 119.046 114.554 0.062 0.000 2.879 213 T HA 0.801 5.147 4.350 -0.007 0.000 0.290 213 T C -0.906 173.808 174.700 0.024 0.000 0.993 213 T CA -0.254 61.840 62.100 -0.009 0.000 0.975 213 T CB 0.928 69.856 68.868 0.101 0.000 0.981 213 T HN 0.632 nan 8.240 nan 0.000 0.439 214 F N 0.174 120.127 119.950 0.006 0.000 2.645 214 F HA 0.876 5.399 4.527 -0.007 0.000 0.310 214 F C -0.443 175.406 175.800 0.082 0.000 1.102 214 F CA -1.503 56.483 58.000 -0.023 0.000 0.952 214 F CB 0.639 39.581 39.000 -0.096 0.000 1.326 214 F HN 0.788 nan 8.300 nan 0.000 0.456 215 C N -1.252 118.218 119.300 0.283 0.000 3.318 215 C HA 0.860 5.316 4.460 -0.007 0.000 0.322 215 C C 0.136 175.262 174.990 0.227 0.000 1.398 215 C CA -0.344 58.811 59.018 0.227 0.000 1.339 215 C CB 1.241 29.031 27.740 0.083 0.000 1.668 215 C HN 1.275 nan 8.230 nan 0.000 0.462 216 T N -1.201 113.465 114.554 0.187 0.000 2.855 216 T HA 0.215 4.561 4.350 -0.007 0.000 0.314 216 T C 0.857 175.677 174.700 0.198 0.000 1.077 216 T CA 0.822 63.022 62.100 0.166 0.000 1.095 216 T CB 0.658 69.589 68.868 0.104 0.000 0.987 216 T HN 1.012 nan 8.240 nan 0.000 0.546 217 E N 1.283 121.632 120.200 0.248 0.000 2.070 217 E HA -0.247 4.099 4.350 -0.007 0.000 0.197 217 E C 1.622 178.231 176.600 0.015 0.000 1.004 217 E CA 2.293 58.761 56.400 0.113 0.000 0.805 217 E CB -0.750 29.004 29.700 0.090 0.000 0.744 217 E HN 0.958 nan 8.360 nan 0.000 0.451 218 D N -1.103 119.315 120.400 0.030 0.000 2.311 218 D HA -0.212 4.423 4.640 -0.007 0.000 0.212 218 D C 1.609 177.908 176.300 -0.001 0.000 0.972 218 D CA 1.158 55.164 54.000 0.011 0.000 0.887 218 D CB -0.048 40.761 40.800 0.016 0.000 0.915 218 D HN 0.181 nan 8.370 nan 0.000 0.497 219 M N -0.141 119.459 119.600 -0.001 0.000 2.349 219 M HA 0.131 4.607 4.480 -0.007 0.000 0.266 219 M C 0.208 176.503 176.300 -0.008 0.000 1.076 219 M CA 0.238 55.524 55.300 -0.023 0.000 1.126 219 M CB -0.687 31.898 32.600 -0.025 0.000 1.392 219 M HN 0.108 nan 8.290 nan 0.000 0.440 220 L N 1.638 122.856 121.223 -0.010 0.000 2.490 220 L HA 0.018 4.354 4.340 -0.007 0.000 0.274 220 L C 0.595 177.466 176.870 0.002 0.000 1.201 220 L CA 1.188 56.019 54.840 -0.014 0.000 0.869 220 L CB -0.196 41.826 42.059 -0.062 0.000 1.123 220 L HN 0.350 nan 8.230 nan 0.000 0.484 221 D N 1.131 121.546 120.400 0.025 0.000 2.380 221 D HA -0.158 4.478 4.640 -0.007 0.000 0.169 221 D C 0.704 177.044 176.300 0.068 0.000 0.875 221 D CA 0.710 54.735 54.000 0.042 0.000 0.970 221 D CB -0.764 40.055 40.800 0.032 0.000 1.046 221 D HN 0.362 nan 8.370 nan 0.000 0.493 222 L N 0.383 121.645 121.223 0.065 0.000 2.817 222 L HA 0.463 4.799 4.340 -0.007 0.000 0.248 222 L C 0.267 177.207 176.870 0.116 0.000 1.133 222 L CA 0.394 55.288 54.840 0.091 0.000 0.935 222 L CB 0.578 42.654 42.059 0.029 0.000 1.266 222 L HN 0.069 nan 8.230 nan 0.000 0.535 223 I N -0.083 120.554 120.570 0.112 0.000 2.509 223 I HA 0.417 4.583 4.170 -0.007 0.000 0.293 223 I C -1.072 175.148 176.117 0.172 0.000 1.020 223 I CA -0.623 60.780 61.300 0.171 0.000 1.088 223 I CB 2.136 40.212 38.000 0.127 0.000 1.267 223 I HN 0.108 nan 8.210 nan 0.000 0.430 224 D N 2.479 123.017 120.400 0.230 0.000 2.639 224 D HA 0.538 5.173 4.640 -0.007 0.000 0.271 224 D C 0.255 176.701 176.300 0.243 0.000 1.254 224 D CA -0.172 53.951 54.000 0.205 0.000 0.810 224 D CB 1.509 42.398 40.800 0.148 0.000 1.351 224 D HN 0.762 nan 8.370 nan 0.000 0.427 225 G N -1.131 107.798 108.800 0.214 0.000 2.143 225 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.248 225 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.248 225 G C -0.214 174.829 174.900 0.239 0.000 0.991 225 G CA -0.077 45.137 45.100 0.191 0.000 0.689 225 G HN 0.623 nan 8.290 nan 0.000 0.522 226 W N 2.284 123.678 121.300 0.157 0.000 2.489 226 W HA 0.513 5.169 4.660 -0.006 0.000 0.327 226 W C 0.987 177.581 176.519 0.125 0.000 1.436 226 W CA 0.492 57.937 57.345 0.166 0.000 1.315 226 W CB 0.246 29.757 29.460 0.085 0.000 1.373 226 W HN 0.607 nan 8.180 nan 0.000 0.557 227 R N 2.903 123.219 120.500 -0.307 0.000 2.752 227 R HA 0.729 5.065 4.340 -0.007 0.000 0.271 227 R C -2.066 173.911 176.300 -0.539 0.000 1.026 227 R CA -1.272 54.703 56.100 -0.207 0.000 0.901 227 R CB 1.033 31.314 30.300 -0.032 0.000 1.243 227 R HN 0.093 nan 8.270 nan 0.000 0.463 228 V N 1.521 121.287 119.914 -0.248 0.000 2.347 228 V HA 0.188 4.304 4.120 -0.007 0.000 0.280 228 V C -0.753 175.282 176.094 -0.097 0.000 1.021 228 V CA -0.615 61.570 62.300 -0.192 0.000 0.847 228 V CB 1.233 33.048 31.823 -0.013 0.000 0.990 228 V HN 0.671 nan 8.190 nan 0.000 0.444 229 D N 3.997 124.332 120.400 -0.108 0.000 2.349 229 D HA 0.095 4.730 4.640 -0.007 0.000 0.266 229 D C 1.344 177.621 176.300 -0.039 0.000 1.293 229 D CA 0.225 54.185 54.000 -0.067 0.000 0.926 229 D CB 0.775 41.532 40.800 -0.072 0.000 1.090 229 D HN 0.613 nan 8.370 nan 0.000 0.502 230 E N 2.029 122.214 120.200 -0.025 0.000 2.236 230 E HA -0.230 4.115 4.350 -0.007 0.000 0.205 230 E C 0.230 176.816 176.600 -0.022 0.000 1.028 230 E CA 1.287 57.678 56.400 -0.015 0.000 0.827 230 E CB -0.049 29.644 29.700 -0.013 0.000 0.735 230 E HN 0.593 nan 8.360 nan 0.000 0.470 231 D N -0.879 119.504 120.400 -0.028 0.000 3.449 231 D HA -0.018 4.618 4.640 -0.007 0.000 0.262 231 D C 0.400 176.682 176.300 -0.031 0.000 1.343 231 D CA -0.253 53.730 54.000 -0.029 0.000 0.787 231 D CB -0.519 40.263 40.800 -0.031 0.000 1.412 231 D HN 0.003 nan 8.370 nan 0.000 0.652 232 L N 0.802 122.006 121.223 -0.032 0.000 2.549 232 L HA 0.035 4.371 4.340 -0.007 0.000 0.230 232 L C 0.241 177.096 176.870 -0.024 0.000 1.162 232 L CA 1.234 56.052 54.840 -0.037 0.000 0.834 232 L CB -0.142 41.890 42.059 -0.045 0.000 0.947 232 L HN 0.411 nan 8.230 nan 0.000 0.452 233 V N -5.811 114.093 119.914 -0.016 0.000 3.098 233 V HA 0.702 4.818 4.120 -0.007 0.000 0.310 233 V C -0.628 175.456 176.094 -0.016 0.000 1.515 233 V CA -0.212 62.083 62.300 -0.009 0.000 1.020 233 V CB 1.290 33.122 31.823 0.014 0.000 1.053 233 V HN 0.078 nan 8.190 nan 0.000 0.476 234 S N -0.119 115.574 115.700 -0.013 0.000 2.440 234 S HA 0.617 5.083 4.470 -0.007 0.000 0.142 234 S C -0.307 174.282 174.600 -0.018 0.000 1.578 234 S CA 0.341 58.525 58.200 -0.026 0.000 1.260 234 S CB 0.164 63.346 63.200 -0.031 0.000 1.407 234 S HN 2.359 nan 8.310 nan 0.000 0.392 235 S N 0.224 115.917 115.700 -0.012 0.000 2.612 235 S HA 0.386 4.852 4.470 -0.007 0.000 0.203 235 S C -0.058 174.526 174.600 -0.028 0.000 0.965 235 S CA -0.257 57.952 58.200 0.014 0.000 1.157 235 S CB -0.228 63.016 63.200 0.073 0.000 1.526 235 S HN 0.354 nan 8.310 nan 0.000 0.423 236 D N 0.833 121.118 120.400 -0.191 0.000 2.531 236 D HA -0.181 4.455 4.640 -0.007 0.000 0.176 236 D C -0.116 175.754 176.300 -0.717 0.000 1.217 236 D CA 2.065 55.725 54.000 -0.567 0.000 1.125 236 D CB -1.123 39.270 40.800 -0.679 0.000 1.148 236 D HN 0.745 nan 8.370 nan 0.000 0.430 237 H N 0.382 119.357 119.070 -0.159 0.000 2.457 237 H HA 0.409 4.961 4.556 -0.007 0.000 0.335 237 H C 0.342 175.660 175.328 -0.016 0.000 1.115 237 H CA -0.415 55.635 56.048 0.003 0.000 1.219 237 H CB 0.974 30.817 29.762 0.136 0.000 1.471 237 H HN -0.030 nan 8.280 nan 0.000 0.491 238 N N 0.877 119.659 118.700 0.137 0.000 2.438 238 N HA 0.177 4.913 4.740 -0.007 0.000 0.282 238 N C 0.578 176.125 175.510 0.062 0.000 1.037 238 N CA -0.346 52.742 53.050 0.064 0.000 0.942 238 N CB 1.778 40.288 38.487 0.038 0.000 1.136 238 N HN 0.708 nan 8.380 nan 0.000 0.481 239 G N 0.792 109.600 108.800 0.014 0.000 2.636 239 G HA2 0.438 4.393 3.960 -0.007 0.000 0.246 239 G HA3 0.438 4.393 3.960 -0.007 0.000 0.246 239 G C -0.199 174.655 174.900 -0.078 0.000 1.216 239 G CA -0.158 44.931 45.100 -0.019 0.000 0.854 239 G HN 0.443 nan 8.290 nan 0.000 0.572 240 M N -0.483 119.043 119.600 -0.123 0.000 2.658 240 M HA 0.596 5.071 4.480 -0.007 0.000 0.295 240 M C -0.464 175.684 176.300 -0.253 0.000 1.248 240 M CA -0.929 54.200 55.300 -0.284 0.000 0.843 240 M CB 2.909 35.295 32.600 -0.357 0.000 1.749 240 M HN 0.597 nan 8.290 nan 0.000 0.464 241 V N -0.274 119.425 119.914 -0.358 0.000 3.012 241 V HA 0.944 5.060 4.120 -0.007 0.000 0.307 241 V C -1.725 174.293 176.094 -0.126 0.000 1.166 241 V CA -0.686 61.474 62.300 -0.234 0.000 0.974 241 V CB 2.047 33.760 31.823 -0.183 0.000 1.040 241 V HN 0.950 nan 8.190 nan 0.000 0.428 242 F N 0.680 120.548 119.950 -0.138 0.000 2.773 242 F HA 0.770 5.293 4.527 -0.007 0.000 0.314 242 F C -1.375 174.451 175.800 0.042 0.000 1.160 242 F CA -0.939 57.051 58.000 -0.018 0.000 0.920 242 F CB 1.388 40.445 39.000 0.095 0.000 1.323 242 F HN 0.604 nan 8.300 nan 0.000 0.457 243 N N 1.236 120.096 118.700 0.267 0.000 2.335 243 N HA 0.650 5.386 4.740 -0.007 0.000 0.304 243 N C -1.512 174.169 175.510 0.284 0.000 1.135 243 N CA -0.522 52.627 53.050 0.165 0.000 0.817 243 N CB 2.895 41.466 38.487 0.140 0.000 1.294 243 N HN 0.636 nan 8.380 nan 0.000 0.497 244 I N 1.583 122.299 120.570 0.244 0.000 2.411 244 I HA 0.362 4.527 4.170 -0.007 0.000 0.284 244 I C 0.673 177.009 176.117 0.364 0.000 1.012 244 I CA -0.362 61.092 61.300 0.257 0.000 1.119 244 I CB 1.442 39.535 38.000 0.155 0.000 1.261 244 I HN 0.324 nan 8.210 nan 0.000 0.448 245 R N 4.196 124.885 120.500 0.315 0.000 2.471 245 R HA 0.667 5.003 4.340 -0.007 0.000 0.113 245 R C 0.407 176.947 176.300 0.401 0.000 1.392 245 R CA -0.426 55.872 56.100 0.330 0.000 1.211 245 R CB 0.556 30.982 30.300 0.210 0.000 1.102 245 R HN 0.451 nan 8.270 nan 0.000 0.430 246 L N -1.516 119.869 121.223 0.270 0.000 2.824 246 L HA 0.132 4.468 4.340 -0.007 0.000 0.284 246 L C -0.203 176.764 176.870 0.161 0.000 1.031 246 L CA 0.355 55.345 54.840 0.250 0.000 1.226 246 L CB 0.149 42.322 42.059 0.190 0.000 2.283 246 L HN 0.608 nan 8.230 nan 0.000 0.569 247 Q N 1.514 121.390 119.800 0.126 0.000 2.352 247 Q HA 0.111 4.446 4.340 -0.007 0.000 0.347 247 Q C -0.171 175.877 176.000 0.080 0.000 1.233 247 Q CA 1.919 57.777 55.803 0.092 0.000 1.080 247 Q CB -2.386 26.404 28.738 0.087 0.000 1.195 247 Q HN 0.577 nan 8.270 nan 0.000 0.297 248 K N 0.000 120.442 120.400 0.069 0.000 2.780 248 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 248 K CA 0.000 56.322 56.287 0.058 0.000 0.838 248 K CB 0.000 32.541 32.500 0.068 0.000 1.064 248 K HN 0.000 nan 8.250 nan 0.000 0.543