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 1hwh_1_B DATA FIRST_RESID 32 DATA SEQUENCE EPKFTKcRSP ERETFScHWT DXXXXXXXXX XPIQLFYTRR NTQEWTQEWK DATA SEQUENCE EcPDYVSAGE NScYFNSSFT SIWIPYcIKL TSNGGTVDEK cFSVDEIVQP DATA SEQUENCE DPPIALNWTL LNVSLTGIHA DIQVRWEAPR NADIQKGWMV LEYELQYKEV DATA SEQUENCE NETKWKMMDP ILTTSVPVYS LKVDKEYEVR VRSKQRNSGN YGEFSEVLYV DATA SEQUENCE TLPQMS 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.605 176.600 0.008 0.000 1.382 32 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 32 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 33 P HA 0.137 nan 4.420 nan 0.000 0.263 33 P C -0.692 176.586 177.300 -0.037 0.000 1.195 33 P CA 0.411 63.532 63.100 0.035 0.000 0.762 33 P CB 0.412 32.135 31.700 0.039 0.000 0.799 34 K N 2.601 123.023 120.400 0.037 0.000 2.385 34 K HA 0.503 4.824 4.320 0.001 0.000 0.248 34 K C -0.500 176.186 176.600 0.144 0.000 0.955 34 K CA -0.653 55.648 56.287 0.023 0.000 0.816 34 K CB 0.723 33.268 32.500 0.075 0.000 1.250 34 K HN 0.225 nan 8.250 nan 0.000 0.434 35 F N 1.648 121.710 119.950 0.188 0.000 2.553 35 F HA 0.164 4.692 4.527 0.001 0.000 0.356 35 F C 2.113 178.040 175.800 0.212 0.000 1.142 35 F CA 1.184 59.335 58.000 0.253 0.000 1.322 35 F CB 1.565 40.700 39.000 0.225 0.000 1.126 35 F HN 0.792 nan 8.300 nan 0.000 0.599 36 T N -1.076 113.793 114.554 0.525 0.000 3.114 36 T HA 0.523 4.873 4.350 0.001 0.000 0.240 36 T C 0.385 175.206 174.700 0.202 0.000 0.983 36 T CA 0.642 62.916 62.100 0.290 0.000 1.151 36 T CB -0.048 68.963 68.868 0.240 0.000 0.974 36 T HN 0.635 nan 8.240 nan 0.000 0.442 37 K N -0.582 119.953 120.400 0.224 0.000 2.610 37 K HA 0.680 5.001 4.320 0.001 0.000 0.278 37 K C -1.660 175.003 176.600 0.104 0.000 0.964 37 K CA -0.660 55.686 56.287 0.098 0.000 0.859 37 K CB 1.071 33.590 32.500 0.032 0.000 1.434 37 K HN 0.395 nan 8.250 nan 0.000 0.410 38 c N 1.879 120.447 118.600 -0.055 0.000 2.431 38 c HA 0.971 5.542 4.570 0.001 0.000 0.321 38 c C -0.697 173.279 174.090 -0.189 0.000 1.202 38 c CA -0.632 55.615 56.329 -0.137 0.000 1.398 38 c CB 0.886 43.107 42.510 -0.482 0.000 2.047 38 c HN 1.137 nan 8.230 nan 0.000 0.465 39 R N 1.603 122.051 120.500 -0.086 0.000 2.668 39 R HA 0.764 5.104 4.340 0.001 0.000 0.272 39 R C -1.131 175.128 176.300 -0.069 0.000 1.019 39 R CA -0.344 55.685 56.100 -0.119 0.000 0.894 39 R CB 1.006 31.264 30.300 -0.069 0.000 1.228 39 R HN 0.384 nan 8.270 nan 0.000 0.460 40 S N 2.229 117.857 115.700 -0.120 0.000 2.594 40 S HA 0.373 4.844 4.470 0.001 0.000 0.322 40 S C -1.772 172.797 174.600 -0.052 0.000 1.085 40 S CA -1.809 56.351 58.200 -0.067 0.000 1.116 40 S CB 1.246 64.366 63.200 -0.133 0.000 0.979 40 S HN 0.649 nan 8.310 nan 0.000 0.465 41 P HA -0.084 nan 4.420 nan 0.000 0.220 41 P C 0.504 177.809 177.300 0.007 0.000 1.148 41 P CA 1.163 64.265 63.100 0.002 0.000 0.803 41 P CB 0.262 31.984 31.700 0.036 0.000 0.782 42 E N -1.105 119.110 120.200 0.024 0.000 2.948 42 E HA 0.100 4.451 4.350 0.001 0.000 0.186 42 E C 0.453 177.110 176.600 0.095 0.000 0.951 42 E CA -0.566 55.867 56.400 0.055 0.000 1.308 42 E CB -0.533 29.219 29.700 0.085 0.000 1.037 42 E HN -0.108 nan 8.360 nan 0.000 0.469 43 R N 0.148 120.666 120.500 0.030 0.000 3.946 43 R HA -0.221 4.120 4.340 0.001 0.000 0.329 43 R C 0.725 177.143 176.300 0.196 0.000 1.209 43 R CA 1.752 57.876 56.100 0.040 0.000 0.909 43 R CB -1.218 29.038 30.300 -0.074 0.000 1.355 43 R HN 0.377 nan 8.270 nan 0.000 0.539 44 E N -1.278 119.001 120.200 0.131 0.000 2.364 44 E HA 0.072 4.423 4.350 0.001 0.000 0.203 44 E C 0.024 176.643 176.600 0.031 0.000 0.888 44 E CA 0.997 57.446 56.400 0.080 0.000 0.989 44 E CB 0.820 30.552 29.700 0.054 0.000 0.985 44 E HN 0.457 nan 8.360 nan 0.000 0.499 45 T N -1.679 112.889 114.554 0.023 0.000 2.843 45 T HA 0.566 4.917 4.350 0.001 0.000 0.302 45 T C -0.908 173.784 174.700 -0.012 0.000 1.232 45 T CA -1.025 61.038 62.100 -0.062 0.000 1.009 45 T CB 1.491 70.283 68.868 -0.127 0.000 1.254 45 T HN 0.095 nan 8.240 nan 0.000 0.504 46 F N -0.840 118.960 119.950 -0.251 0.000 2.643 46 F HA 0.899 5.426 4.527 0.001 0.000 0.314 46 F C -1.075 174.635 175.800 -0.150 0.000 1.096 46 F CA -0.881 56.995 58.000 -0.207 0.000 0.953 46 F CB 1.640 40.475 39.000 -0.276 0.000 1.345 46 F HN 0.987 nan 8.300 nan 0.000 0.468 47 S N 0.305 116.149 115.700 0.240 0.000 2.543 47 S HA 0.726 5.196 4.470 0.001 0.000 0.271 47 S C -1.603 173.145 174.600 0.247 0.000 1.148 47 S CA -0.759 57.537 58.200 0.159 0.000 0.914 47 S CB 0.796 64.040 63.200 0.073 0.000 1.096 47 S HN 0.999 nan 8.310 nan 0.000 0.471 48 c N 2.479 121.221 118.600 0.236 0.000 2.411 48 c HA 0.858 5.428 4.570 0.001 0.000 0.330 48 c C -0.236 173.963 174.090 0.181 0.000 1.224 48 c CA -0.383 56.123 56.329 0.295 0.000 1.770 48 c CB 0.065 42.807 42.510 0.386 0.000 2.297 48 c HN 1.024 nan 8.230 nan 0.000 0.507 49 H N -0.083 119.187 119.070 0.334 0.000 2.797 49 H HA 0.746 5.302 4.556 0.001 0.000 0.372 49 H C -0.592 175.012 175.328 0.460 0.000 1.168 49 H CA -0.326 55.808 56.048 0.143 0.000 1.163 49 H CB 1.082 30.853 29.762 0.014 0.000 1.778 49 H HN 0.891 nan 8.280 nan 0.000 0.551 50 W N -1.030 120.493 121.300 0.371 0.000 3.003 50 W HA 0.635 5.295 4.660 0.001 0.000 0.362 50 W C -1.201 175.415 176.519 0.161 0.000 1.213 50 W CA -1.242 56.260 57.345 0.262 0.000 1.157 50 W CB 0.151 29.690 29.460 0.131 0.000 1.493 50 W HN 0.614 nan 8.180 nan 0.000 0.589 51 T N -0.817 113.943 114.554 0.343 0.000 2.875 51 T HA 0.516 4.867 4.350 0.001 0.000 0.284 51 T C 0.096 174.951 174.700 0.257 0.000 0.995 51 T CA 0.015 62.233 62.100 0.197 0.000 1.060 51 T CB 0.611 69.572 68.868 0.156 0.000 0.967 51 T HN 0.783 nan 8.240 nan 0.000 0.476 64 I N 2.764 123.323 120.570 -0.018 0.000 2.365 64 I HA 0.274 4.445 4.170 0.001 0.000 0.291 64 I C 0.764 176.820 176.117 -0.101 0.000 1.004 64 I CA -0.093 61.164 61.300 -0.071 0.000 1.311 64 I CB 1.328 39.289 38.000 -0.065 0.000 1.401 64 I HN 0.459 nan 8.210 nan 0.000 0.491 65 Q N 6.048 125.784 119.800 -0.106 0.000 2.458 65 Q HA 0.826 5.166 4.340 0.001 0.000 0.282 65 Q C -1.255 174.707 176.000 -0.064 0.000 1.106 65 Q CA -1.108 54.685 55.803 -0.016 0.000 0.814 65 Q CB 2.855 31.617 28.738 0.041 0.000 1.425 65 Q HN 0.443 nan 8.270 nan 0.000 0.437 66 L N -1.650 119.553 121.223 -0.033 0.000 2.388 66 L HA 0.776 5.117 4.340 0.001 0.000 0.264 66 L C -1.680 175.071 176.870 -0.197 0.000 0.998 66 L CA -0.741 54.077 54.840 -0.037 0.000 0.817 66 L CB 1.406 43.487 42.059 0.036 0.000 1.338 66 L HN 0.643 nan 8.230 nan 0.000 0.414 67 F N 2.124 122.215 119.950 0.236 0.000 2.546 67 F HA 0.785 5.313 4.527 0.001 0.000 0.320 67 F C -0.404 175.789 175.800 0.655 0.000 1.076 67 F CA -0.317 57.899 58.000 0.360 0.000 0.928 67 F CB 2.000 41.125 39.000 0.209 0.000 1.189 67 F HN 0.717 nan 8.300 nan 0.000 0.465 68 Y N -0.841 119.829 120.300 0.617 0.000 2.609 68 Y HA 0.830 5.381 4.550 0.001 0.000 0.342 68 Y C -0.960 174.901 175.900 -0.065 0.000 1.058 68 Y CA -1.425 56.858 58.100 0.305 0.000 1.055 68 Y CB 1.942 40.547 38.460 0.243 0.000 1.292 68 Y HN 0.643 nan 8.280 nan 0.000 0.476 69 T N 1.810 116.265 114.554 -0.165 0.000 3.159 69 T HA 0.606 4.957 4.350 0.001 0.000 0.343 69 T C -1.900 172.558 174.700 -0.404 0.000 1.364 69 T CA -0.885 60.947 62.100 -0.447 0.000 1.102 69 T CB 0.932 69.183 68.868 -1.029 0.000 1.263 69 T HN 1.188 nan 8.240 nan 0.000 0.477 70 R N 2.704 122.947 120.500 -0.427 0.000 2.750 70 R HA 0.652 4.993 4.340 0.001 0.000 0.281 70 R C -0.267 175.835 176.300 -0.330 0.000 0.972 70 R CA -1.184 54.549 56.100 -0.612 0.000 0.912 70 R CB 1.145 30.776 30.300 -1.115 0.000 1.187 70 R HN 0.384 nan 8.270 nan 0.000 0.464 71 R N 2.143 122.501 120.500 -0.236 0.000 2.606 71 R HA 0.002 4.343 4.340 0.001 0.000 0.276 71 R C -0.496 175.752 176.300 -0.086 0.000 1.416 71 R CA 0.835 56.856 56.100 -0.131 0.000 1.064 71 R CB -1.038 29.217 30.300 -0.075 0.000 1.117 71 R HN 0.893 nan 8.270 nan 0.000 0.543 72 N N 3.021 121.670 118.700 -0.086 0.000 3.103 72 N HA 0.264 5.005 4.740 0.001 0.000 0.305 72 N C 1.060 176.556 175.510 -0.023 0.000 1.232 72 N CA 0.646 53.670 53.050 -0.043 0.000 1.190 72 N CB -0.091 38.373 38.487 -0.039 0.000 1.461 72 N HN 0.836 nan 8.380 nan 0.000 0.538 73 T N -2.977 111.570 114.554 -0.011 0.000 14.119 73 T HA -0.082 4.268 4.350 0.001 0.000 0.419 73 T C 1.719 176.417 174.700 -0.005 0.000 1.444 73 T CA 2.341 64.441 62.100 -0.001 0.000 2.339 73 T CB -1.789 67.080 68.868 0.002 0.000 2.755 73 T HN 1.509 nan 8.240 nan 0.000 0.268 74 Q N 0.631 120.424 119.800 -0.010 0.000 2.141 74 Q HA 0.667 5.008 4.340 0.001 0.000 0.194 74 Q C 1.933 177.922 176.000 -0.019 0.000 0.975 74 Q CA 2.644 58.440 55.803 -0.011 0.000 0.834 74 Q CB -0.964 27.768 28.738 -0.009 0.000 0.916 74 Q HN 2.204 nan 8.270 nan 0.000 0.484 75 E N -2.411 117.773 120.200 -0.026 0.000 2.396 75 E HA 0.558 4.909 4.350 0.001 0.000 0.251 75 E C -0.304 176.264 176.600 -0.054 0.000 0.949 75 E CA -0.669 55.710 56.400 -0.035 0.000 0.834 75 E CB -0.072 29.611 29.700 -0.028 0.000 1.309 75 E HN 1.333 nan 8.360 nan 0.000 0.405 76 W N -0.227 121.029 121.300 -0.073 0.000 2.315 76 W HA 0.587 5.248 4.660 0.001 0.000 0.316 76 W C 1.367 177.823 176.519 -0.105 0.000 1.211 76 W CA 0.194 57.472 57.345 -0.113 0.000 1.201 76 W CB -0.217 29.144 29.460 -0.165 0.000 1.184 76 W HN 1.338 nan 8.180 nan 0.000 0.544 77 T N 1.050 115.538 114.554 -0.110 0.000 2.812 77 T HA 0.298 4.649 4.350 0.001 0.000 0.264 77 T C 1.771 176.398 174.700 -0.122 0.000 1.042 77 T CA 3.620 65.668 62.100 -0.086 0.000 1.140 77 T CB -0.846 67.980 68.868 -0.070 0.000 0.870 77 T HN 2.342 nan 8.240 nan 0.000 0.445 78 Q N -0.202 119.474 119.800 -0.208 0.000 2.369 78 Q HA 0.044 4.384 4.340 0.001 0.000 0.365 78 Q C 0.562 176.416 176.000 -0.243 0.000 1.305 78 Q CA 2.090 57.680 55.803 -0.354 0.000 1.129 78 Q CB -2.742 25.739 28.738 -0.429 0.000 1.338 78 Q HN 1.447 nan 8.270 nan 0.000 0.370 79 E N -0.517 119.598 120.200 -0.142 0.000 2.303 79 E HA 0.361 4.712 4.350 0.001 0.000 0.211 79 E C -0.025 176.604 176.600 0.048 0.000 1.223 79 E CA -0.313 56.075 56.400 -0.021 0.000 1.344 79 E CB -1.143 28.552 29.700 -0.008 0.000 1.299 79 E HN 1.158 nan 8.360 nan 0.000 0.441 80 W N 0.509 121.758 121.300 -0.086 0.000 3.489 80 W HA -0.204 4.457 4.660 0.001 0.000 0.424 80 W C 0.308 176.800 176.519 -0.046 0.000 1.444 80 W CA 0.895 58.197 57.345 -0.071 0.000 0.530 80 W CB -0.448 28.986 29.460 -0.044 0.000 2.852 80 W HN 0.255 nan 8.180 nan 0.000 0.549 81 K N 2.462 122.794 120.400 -0.114 0.000 2.123 81 K HA 0.423 4.744 4.320 0.001 0.000 0.259 81 K C 0.207 176.712 176.600 -0.158 0.000 0.960 81 K CA -1.025 55.147 56.287 -0.192 0.000 0.872 81 K CB 1.451 33.659 32.500 -0.487 0.000 1.079 81 K HN 0.322 nan 8.250 nan 0.000 0.440 82 E N 0.710 120.831 120.200 -0.131 0.000 2.369 82 E HA 0.072 4.423 4.350 0.001 0.000 0.255 82 E C -0.498 175.977 176.600 -0.208 0.000 1.172 82 E CA -0.673 55.454 56.400 -0.455 0.000 0.932 82 E CB 0.876 30.295 29.700 -0.469 0.000 1.040 82 E HN 0.664 nan 8.360 nan 0.000 0.454 83 c N 3.570 121.976 118.600 -0.324 0.000 2.538 83 c HA 0.095 4.666 4.570 0.001 0.000 0.408 83 c C -1.084 172.678 174.090 -0.547 0.000 1.421 83 c CA -1.023 55.010 56.329 -0.492 0.000 1.642 83 c CB -0.112 41.752 42.510 -1.076 0.000 2.553 83 c HN 0.588 nan 8.230 nan 0.000 0.604 84 P HA 0.165 nan 4.420 nan 0.000 0.255 84 P C -0.387 176.681 177.300 -0.386 0.000 1.248 84 P CA 1.001 63.799 63.100 -0.503 0.000 0.807 84 P CB 0.157 31.328 31.700 -0.881 0.000 1.150 85 D N -0.819 119.288 120.400 -0.489 0.000 2.419 85 D HA 0.110 4.751 4.640 0.001 0.000 0.219 85 D C -0.833 175.302 176.300 -0.276 0.000 1.349 85 D CA -0.412 53.423 54.000 -0.276 0.000 0.964 85 D CB 0.482 41.183 40.800 -0.165 0.000 1.463 85 D HN -0.200 nan 8.370 nan 0.000 0.573 86 Y N 1.618 121.881 120.300 -0.061 0.000 2.485 86 Y HA 0.148 4.699 4.550 0.001 0.000 0.260 86 Y C 1.516 177.388 175.900 -0.046 0.000 1.173 86 Y CA 0.084 58.170 58.100 -0.023 0.000 1.252 86 Y CB 0.937 39.411 38.460 0.024 0.000 1.123 86 Y HN 0.347 nan 8.280 nan 0.000 0.524 87 V N -2.020 117.933 119.914 0.065 0.000 2.721 87 V HA -0.080 4.041 4.120 0.001 0.000 0.236 87 V C 1.975 178.038 176.094 -0.051 0.000 1.116 87 V CA 1.446 63.752 62.300 0.009 0.000 1.148 87 V CB 0.007 31.833 31.823 0.005 0.000 0.886 87 V HN 0.213 nan 8.190 nan 0.000 0.490 88 S N 0.925 116.557 115.700 -0.114 0.000 2.409 88 S HA -0.258 4.213 4.470 0.001 0.000 0.237 88 S C 1.676 176.178 174.600 -0.163 0.000 1.060 88 S CA 2.076 60.143 58.200 -0.221 0.000 1.052 88 S CB -0.464 62.440 63.200 -0.493 0.000 0.871 88 S HN 0.876 nan 8.310 nan 0.000 0.465 89 A N -0.223 122.555 122.820 -0.070 0.000 2.348 89 A HA 0.602 4.922 4.320 0.001 0.000 0.224 89 A C 1.013 178.606 177.584 0.015 0.000 1.227 89 A CA 0.698 52.741 52.037 0.010 0.000 0.885 89 A CB -0.245 18.782 19.000 0.046 0.000 0.933 89 A HN 0.851 nan 8.150 nan 0.000 0.506 90 G N -0.559 108.230 108.800 -0.019 0.000 2.384 90 G HA2 -0.053 3.908 3.960 0.001 0.000 0.204 90 G HA3 -0.053 3.908 3.960 0.001 0.000 0.204 90 G C -0.837 174.032 174.900 -0.052 0.000 1.237 90 G CA -0.510 44.581 45.100 -0.016 0.000 1.060 90 G HN 0.286 nan 8.290 nan 0.000 0.514 91 E N 1.408 121.569 120.200 -0.065 0.000 2.227 91 E HA 0.447 4.798 4.350 0.001 0.000 0.282 91 E C -0.082 176.361 176.600 -0.262 0.000 1.015 91 E CA -0.502 55.832 56.400 -0.110 0.000 0.823 91 E CB 0.523 30.182 29.700 -0.070 0.000 1.081 91 E HN 0.504 nan 8.360 nan 0.000 0.396 92 N N 2.194 120.647 118.700 -0.412 0.000 2.663 92 N HA -0.159 4.581 4.740 0.001 0.000 0.263 92 N C -1.412 173.251 175.510 -1.412 0.000 1.109 92 N CA 1.245 53.604 53.050 -1.152 0.000 0.701 92 N CB -1.102 36.789 38.487 -0.994 0.000 0.879 92 N HN 0.591 nan 8.380 nan 0.000 0.550 93 S N -1.621 113.467 115.700 -1.020 0.000 2.611 93 S HA 0.696 5.167 4.470 0.001 0.000 0.268 93 S C -0.869 173.685 174.600 -0.077 0.000 1.156 93 S CA -0.617 57.209 58.200 -0.622 0.000 0.817 93 S CB 3.006 65.897 63.200 -0.515 0.000 1.122 93 S HN 0.668 nan 8.310 nan 0.000 0.466 94 c N 1.783 120.377 118.600 -0.011 0.000 2.701 94 c HA 0.761 5.332 4.570 0.001 0.000 0.336 94 c C -1.769 172.192 174.090 -0.216 0.000 1.123 94 c CA -0.482 55.789 56.329 -0.096 0.000 1.326 94 c CB 0.330 42.847 42.510 0.012 0.000 1.833 94 c HN 1.021 nan 8.230 nan 0.000 0.473 95 Y N 4.780 124.784 120.300 -0.493 0.000 2.331 95 Y HA 0.699 5.250 4.550 0.001 0.000 0.338 95 Y C -1.144 174.349 175.900 -0.678 0.000 0.976 95 Y CA -0.815 57.028 58.100 -0.428 0.000 1.137 95 Y CB 0.723 39.037 38.460 -0.245 0.000 1.172 95 Y HN 0.656 nan 8.280 nan 0.000 0.478 96 F N 6.818 126.191 119.950 -0.962 0.000 2.308 96 F HA 0.264 4.792 4.527 0.001 0.000 0.370 96 F C 0.278 175.584 175.800 -0.823 0.000 1.100 96 F CA -0.928 56.563 58.000 -0.849 0.000 1.108 96 F CB 0.190 38.364 39.000 -1.377 0.000 1.293 96 F HN 0.620 nan 8.300 nan 0.000 0.478 97 N N 0.084 118.672 118.700 -0.187 0.000 2.290 97 N HA 0.036 4.776 4.740 0.001 0.000 0.269 97 N C 1.058 176.545 175.510 -0.038 0.000 1.295 97 N CA 0.048 53.075 53.050 -0.038 0.000 0.932 97 N CB 0.015 38.701 38.487 0.332 0.000 1.128 97 N HN 0.332 nan 8.380 nan 0.000 0.532 98 S N -0.788 114.896 115.700 -0.026 0.000 2.392 98 S HA -0.202 4.269 4.470 0.001 0.000 0.232 98 S C 1.663 176.199 174.600 -0.107 0.000 1.041 98 S CA 1.616 59.782 58.200 -0.056 0.000 1.026 98 S CB -0.895 62.272 63.200 -0.056 0.000 0.845 98 S HN 0.654 nan 8.310 nan 0.000 0.465 99 S N 0.913 116.469 115.700 -0.240 0.000 2.481 99 S HA 0.139 4.609 4.470 0.001 0.000 0.231 99 S C 0.736 175.069 174.600 -0.445 0.000 0.996 99 S CA 0.624 58.584 58.200 -0.400 0.000 0.942 99 S CB -0.309 62.526 63.200 -0.609 0.000 0.768 99 S HN 0.554 nan 8.310 nan 0.000 0.520 100 F N 1.534 121.510 119.950 0.043 0.000 2.661 100 F HA 0.324 4.852 4.527 0.001 0.000 0.306 100 F C 0.612 176.490 175.800 0.131 0.000 1.094 100 F CA -0.390 57.660 58.000 0.084 0.000 1.254 100 F CB -0.060 39.000 39.000 0.100 0.000 1.040 100 F HN -0.100 nan 8.300 nan 0.000 0.562 101 T N -0.278 114.390 114.554 0.190 0.000 2.823 101 T HA 0.675 5.026 4.350 0.001 0.000 0.279 101 T C -0.239 174.558 174.700 0.161 0.000 0.998 101 T CA -0.530 61.685 62.100 0.191 0.000 0.994 101 T CB 1.979 70.902 68.868 0.092 0.000 0.960 101 T HN -0.098 nan 8.240 nan 0.000 0.448 102 S N 1.752 117.568 115.700 0.193 0.000 2.550 102 S HA 0.625 5.096 4.470 0.001 0.000 0.270 102 S C -1.131 173.486 174.600 0.028 0.000 1.145 102 S CA -0.764 57.515 58.200 0.133 0.000 0.852 102 S CB 1.057 64.376 63.200 0.199 0.000 1.119 102 S HN 0.493 nan 8.310 nan 0.000 0.465 103 I N 1.804 122.304 120.570 -0.117 0.000 2.707 103 I HA 0.380 4.551 4.170 0.001 0.000 0.309 103 I C 0.295 176.274 176.117 -0.230 0.000 1.001 103 I CA -0.342 60.691 61.300 -0.445 0.000 1.129 103 I CB 0.801 38.185 38.000 -1.027 0.000 1.308 103 I HN 0.997 nan 8.210 nan 0.000 0.466 104 W N 2.298 123.631 121.300 0.054 0.000 2.612 104 W HA -0.239 4.422 4.660 0.001 0.000 0.266 104 W C -0.011 176.545 176.519 0.061 0.000 1.034 104 W CA 0.012 57.381 57.345 0.041 0.000 0.531 104 W CB -1.674 27.804 29.460 0.031 0.000 2.052 104 W HN 0.334 nan 8.180 nan 0.000 1.427 105 I N 2.837 123.543 120.570 0.227 0.000 2.378 105 I HA 0.237 4.408 4.170 0.001 0.000 0.291 105 I C -1.334 174.910 176.117 0.212 0.000 0.992 105 I CA -1.928 59.484 61.300 0.187 0.000 1.154 105 I CB 2.014 40.119 38.000 0.175 0.000 1.315 105 I HN -0.461 nan 8.210 nan 0.000 0.448 106 P HA 0.099 nan 4.420 nan 0.000 0.271 106 P C -1.569 175.770 177.300 0.065 0.000 1.216 106 P CA 0.198 63.362 63.100 0.106 0.000 0.776 106 P CB 0.572 32.288 31.700 0.025 0.000 0.881 107 Y N 0.635 120.801 120.300 -0.223 0.000 2.524 107 Y HA 0.431 4.982 4.550 0.001 0.000 0.344 107 Y C 0.197 175.774 175.900 -0.537 0.000 1.012 107 Y CA -0.427 57.447 58.100 -0.377 0.000 1.068 107 Y CB 1.831 39.986 38.460 -0.510 0.000 1.249 107 Y HN 0.391 nan 8.280 nan 0.000 0.468 108 c N 3.836 122.263 118.600 -0.290 0.000 2.626 108 c HA 0.755 5.326 4.570 0.001 0.000 0.310 108 c C -0.500 173.575 174.090 -0.025 0.000 1.191 108 c CA -0.993 55.213 56.329 -0.204 0.000 1.517 108 c CB 0.768 43.191 42.510 -0.145 0.000 2.102 108 c HN 0.742 nan 8.230 nan 0.000 0.479 109 I N 2.513 123.178 120.570 0.158 0.000 2.994 109 I HA 0.590 4.760 4.170 0.001 0.000 0.306 109 I C -1.500 174.932 176.117 0.524 0.000 1.195 109 I CA -0.522 61.033 61.300 0.424 0.000 1.001 109 I CB 2.324 40.506 38.000 0.304 0.000 1.244 109 I HN 0.850 nan 8.210 nan 0.000 0.437 110 K N 4.866 125.571 120.400 0.509 0.000 2.580 110 K HA 0.435 4.755 4.320 0.001 0.000 0.258 110 K C -2.068 174.594 176.600 0.103 0.000 0.936 110 K CA -0.887 55.550 56.287 0.250 0.000 0.852 110 K CB 1.336 33.867 32.500 0.051 0.000 1.329 110 K HN 0.247 nan 8.250 nan 0.000 0.430 111 L N 0.552 121.676 121.223 -0.165 0.000 2.259 111 L HA 0.438 4.779 4.340 0.001 0.000 0.288 111 L C 0.293 177.040 176.870 -0.205 0.000 1.051 111 L CA -0.442 54.223 54.840 -0.292 0.000 0.824 111 L CB -0.037 41.555 42.059 -0.778 0.000 1.206 111 L HN 0.807 nan 8.230 nan 0.000 0.429 112 T N 0.511 115.034 114.554 -0.051 0.000 2.788 112 T HA 0.815 5.166 4.350 0.001 0.000 0.287 112 T C 0.426 175.084 174.700 -0.070 0.000 1.007 112 T CA 0.014 62.072 62.100 -0.071 0.000 1.005 112 T CB 1.137 69.966 68.868 -0.064 0.000 1.012 112 T HN 0.882 nan 8.240 nan 0.000 0.530 113 S N -0.012 115.642 115.700 -0.075 0.000 2.705 113 S HA 0.497 4.967 4.470 0.001 0.000 0.280 113 S C -1.074 173.493 174.600 -0.054 0.000 1.174 113 S CA -1.355 56.809 58.200 -0.059 0.000 0.823 113 S CB 0.272 63.432 63.200 -0.068 0.000 1.162 113 S HN 0.987 nan 8.310 nan 0.000 0.487 114 N N 0.663 119.338 118.700 -0.042 0.000 2.429 114 N HA 0.411 5.152 4.740 0.001 0.000 0.271 114 N C 0.841 176.321 175.510 -0.049 0.000 1.272 114 N CA 0.414 53.440 53.050 -0.041 0.000 0.921 114 N CB -0.712 37.758 38.487 -0.030 0.000 1.128 114 N HN 1.624 nan 8.380 nan 0.000 0.481 115 G N 0.615 109.379 108.800 -0.060 0.000 2.350 115 G HA2 0.099 4.060 3.960 0.001 0.000 0.298 115 G HA3 0.099 4.060 3.960 0.001 0.000 0.298 115 G C 0.183 175.040 174.900 -0.072 0.000 1.037 115 G CA 0.092 45.152 45.100 -0.065 0.000 1.074 115 G HN 1.090 nan 8.290 nan 0.000 0.511 116 G N -2.009 106.737 108.800 -0.090 0.000 2.708 116 G HA2 0.902 4.863 3.960 0.001 0.000 0.289 116 G HA3 0.902 4.863 3.960 0.001 0.000 0.289 116 G C -0.769 174.057 174.900 -0.123 0.000 1.416 116 G CA 0.231 45.274 45.100 -0.094 0.000 0.829 116 G HN 0.984 nan 8.290 nan 0.000 0.480 117 T N 0.319 114.803 114.554 -0.117 0.000 4.307 117 T HA 0.197 4.547 4.350 0.001 0.000 0.313 117 T C 0.739 175.374 174.700 -0.108 0.000 0.710 117 T CA 0.191 62.213 62.100 -0.131 0.000 0.920 117 T CB 0.556 69.343 68.868 -0.136 0.000 1.155 117 T HN 1.286 nan 8.240 nan 0.000 0.468 118 V N -1.116 118.718 119.914 -0.132 0.000 3.354 118 V HA 0.482 4.603 4.120 0.001 0.000 0.258 118 V C 0.368 176.393 176.094 -0.115 0.000 1.159 118 V CA 0.613 62.841 62.300 -0.119 0.000 1.125 118 V CB 0.037 31.781 31.823 -0.133 0.000 0.774 118 V HN 0.651 nan 8.190 nan 0.000 0.464 119 D N -0.286 120.028 120.400 -0.144 0.000 2.795 119 D HA 0.304 4.944 4.640 0.001 0.000 0.206 119 D C -1.344 174.964 176.300 0.013 0.000 1.278 119 D CA -0.243 53.710 54.000 -0.078 0.000 0.839 119 D CB 1.965 42.670 40.800 -0.159 0.000 1.700 119 D HN 0.424 nan 8.370 nan 0.000 0.549 120 E N 2.461 122.734 120.200 0.121 0.000 2.195 120 E HA 0.614 4.965 4.350 0.001 0.000 0.271 120 E C -1.213 175.548 176.600 0.267 0.000 0.923 120 E CA -0.786 55.725 56.400 0.185 0.000 0.790 120 E CB 1.571 31.339 29.700 0.113 0.000 1.155 120 E HN 0.233 nan 8.360 nan 0.000 0.402 121 K N 2.733 123.304 120.400 0.286 0.000 2.525 121 K HA 0.424 4.744 4.320 0.001 0.000 0.254 121 K C -2.171 174.444 176.600 0.024 0.000 0.934 121 K CA -0.466 55.944 56.287 0.204 0.000 0.802 121 K CB 1.490 34.135 32.500 0.241 0.000 1.295 121 K HN 0.498 nan 8.250 nan 0.000 0.433 122 c N 4.842 123.436 118.600 -0.010 0.000 2.482 122 c HA 0.878 5.448 4.570 0.001 0.000 0.317 122 c C -1.139 172.920 174.090 -0.051 0.000 1.197 122 c CA -0.553 55.685 56.329 -0.151 0.000 1.432 122 c CB -0.270 42.208 42.510 -0.054 0.000 2.062 122 c HN 0.819 nan 8.230 nan 0.000 0.471 123 F N 0.229 120.153 119.950 -0.043 0.000 3.215 123 F HA 0.862 5.389 4.527 0.001 0.000 0.326 123 F C -0.630 175.106 175.800 -0.108 0.000 1.189 123 F CA -1.278 56.658 58.000 -0.106 0.000 0.905 123 F CB 0.949 39.829 39.000 -0.201 0.000 1.485 123 F HN 0.377 nan 8.300 nan 0.000 0.508 124 S N -0.075 115.818 115.700 0.322 0.000 2.614 124 S HA 0.536 5.007 4.470 0.001 0.000 0.275 124 S C 0.239 174.768 174.600 -0.119 0.000 1.161 124 S CA -0.453 57.824 58.200 0.128 0.000 0.969 124 S CB 1.383 64.629 63.200 0.077 0.000 1.059 124 S HN 0.760 nan 8.310 nan 0.000 0.482 125 V N 4.368 124.097 119.914 -0.309 0.000 2.250 125 V HA -0.323 3.797 4.120 0.001 0.000 0.253 125 V C 2.223 178.087 176.094 -0.383 0.000 1.065 125 V CA 2.875 64.868 62.300 -0.512 0.000 1.039 125 V CB -1.280 30.258 31.823 -0.475 0.000 0.647 125 V HN 1.009 nan 8.190 nan 0.000 0.446 126 D N 1.991 122.194 120.400 -0.328 0.000 2.149 126 D HA -0.292 4.349 4.640 0.001 0.000 0.194 126 D C 1.686 177.860 176.300 -0.210 0.000 1.001 126 D CA 1.678 55.495 54.000 -0.305 0.000 0.849 126 D CB -0.607 40.007 40.800 -0.310 0.000 0.939 126 D HN 0.812 nan 8.370 nan 0.000 0.449 127 E N -0.581 119.515 120.200 -0.173 0.000 2.368 127 E HA 0.113 4.464 4.350 0.001 0.000 0.188 127 E C 0.676 177.146 176.600 -0.218 0.000 1.061 127 E CA -0.182 56.127 56.400 -0.152 0.000 0.933 127 E CB 0.098 29.746 29.700 -0.087 0.000 1.091 127 E HN 0.326 nan 8.360 nan 0.000 0.458 128 I N 0.747 121.136 120.570 -0.301 0.000 4.225 128 I HA 0.103 4.273 4.170 0.001 0.000 0.327 128 I C -0.297 175.640 176.117 -0.300 0.000 1.422 128 I CA -0.525 60.554 61.300 -0.369 0.000 1.150 128 I CB 1.311 38.924 38.000 -0.646 0.000 1.192 128 I HN -0.056 nan 8.210 nan 0.000 0.440 129 V N 1.702 121.469 119.914 -0.246 0.000 2.999 129 V HA 0.125 4.245 4.120 0.001 0.000 0.307 129 V C 0.311 176.303 176.094 -0.171 0.000 1.084 129 V CA 0.392 62.575 62.300 -0.195 0.000 1.155 129 V CB 0.986 32.698 31.823 -0.185 0.000 0.975 129 V HN 0.439 nan 8.190 nan 0.000 0.490 130 Q N 4.416 124.135 119.800 -0.135 0.000 3.793 130 Q HA 0.215 4.556 4.340 0.001 0.000 0.167 130 Q C -2.743 173.207 176.000 -0.083 0.000 0.828 130 Q CA -1.046 54.686 55.803 -0.118 0.000 0.847 130 Q CB 1.794 30.464 28.738 -0.115 0.000 1.498 130 Q HN 0.582 nan 8.270 nan 0.000 0.471 131 P HA -0.024 nan 4.420 nan 0.000 0.269 131 P C -0.394 176.889 177.300 -0.029 0.000 1.217 131 P CA 0.134 63.206 63.100 -0.047 0.000 0.783 131 P CB 0.888 32.552 31.700 -0.060 0.000 0.898 132 D N 1.448 121.847 120.400 -0.002 0.000 2.363 132 D HA 0.167 4.808 4.640 0.001 0.000 0.240 132 D C -1.806 174.501 176.300 0.011 0.000 1.236 132 D CA -1.105 52.899 54.000 0.007 0.000 0.927 132 D CB -0.738 40.079 40.800 0.028 0.000 1.150 132 D HN 0.342 nan 8.370 nan 0.000 0.458 133 P HA 0.177 nan 4.420 nan 0.000 0.275 133 P C -2.573 174.751 177.300 0.040 0.000 1.227 133 P CA -1.108 61.997 63.100 0.007 0.000 0.781 133 P CB 0.405 32.106 31.700 0.002 0.000 0.906 134 P HA 0.281 nan 4.420 nan 0.000 0.273 134 P C -0.386 176.941 177.300 0.046 0.000 1.250 134 P CA 0.122 63.270 63.100 0.080 0.000 0.793 134 P CB 0.681 32.328 31.700 -0.088 0.000 1.011 135 I N -1.179 119.460 120.570 0.115 0.000 3.263 135 I HA 0.473 4.644 4.170 0.001 0.000 0.314 135 I C -0.522 175.683 176.117 0.146 0.000 1.269 135 I CA -0.404 60.959 61.300 0.103 0.000 0.942 135 I CB 1.451 39.499 38.000 0.080 0.000 1.305 135 I HN 0.612 nan 8.210 nan 0.000 0.474 136 A N 3.203 126.094 122.820 0.118 0.000 3.095 136 A HA -0.120 4.201 4.320 0.001 0.000 0.248 136 A C 0.031 177.702 177.584 0.146 0.000 1.369 136 A CA 0.358 52.463 52.037 0.114 0.000 0.843 136 A CB -2.561 16.499 19.000 0.100 0.000 1.064 136 A HN 0.560 nan 8.150 nan 0.000 0.636 137 L N -0.054 121.270 121.223 0.168 0.000 2.554 137 L HA 0.077 4.418 4.340 0.001 0.000 0.293 137 L C 0.778 177.759 176.870 0.185 0.000 1.252 137 L CA 0.894 55.861 54.840 0.210 0.000 0.862 137 L CB 0.009 42.170 42.059 0.170 0.000 1.113 137 L HN 0.648 nan 8.230 nan 0.000 0.510 138 N N 2.011 120.835 118.700 0.207 0.000 2.708 138 N HA 0.519 5.260 4.740 0.001 0.000 0.257 138 N C -1.681 173.984 175.510 0.258 0.000 1.373 138 N CA -0.473 52.679 53.050 0.170 0.000 0.843 138 N CB 2.996 41.515 38.487 0.054 0.000 1.503 138 N HN 0.688 nan 8.380 nan 0.000 0.504 139 W N -0.313 120.996 121.300 0.016 0.000 3.146 139 W HA 0.636 5.297 4.660 0.001 0.000 0.319 139 W C -1.704 174.808 176.519 -0.012 0.000 1.258 139 W CA -0.748 56.593 57.345 -0.006 0.000 1.189 139 W CB 0.643 30.100 29.460 -0.004 0.000 1.412 139 W HN 0.550 nan 8.180 nan 0.000 0.567 140 T N -0.442 114.164 114.554 0.085 0.000 2.886 140 T HA 0.369 4.720 4.350 0.001 0.000 0.330 140 T C -0.961 173.821 174.700 0.137 0.000 1.488 140 T CA -0.992 61.009 62.100 -0.166 0.000 1.054 140 T CB 1.555 70.320 68.868 -0.173 0.000 1.348 140 T HN 0.473 nan 8.240 nan 0.000 0.489 141 L N 2.835 124.119 121.223 0.103 0.000 2.525 141 L HA 0.106 4.447 4.340 0.001 0.000 0.278 141 L C 1.289 178.208 176.870 0.082 0.000 1.218 141 L CA -0.157 54.776 54.840 0.154 0.000 0.878 141 L CB 0.364 42.490 42.059 0.112 0.000 1.127 141 L HN 0.761 nan 8.230 nan 0.000 0.492 142 L N 3.320 124.596 121.223 0.087 0.000 2.500 142 L HA 0.251 4.592 4.340 0.001 0.000 0.219 142 L C 0.078 176.987 176.870 0.064 0.000 1.057 142 L CA 0.823 55.702 54.840 0.064 0.000 0.854 142 L CB 0.229 42.331 42.059 0.072 0.000 1.078 142 L HN 0.825 nan 8.230 nan 0.000 0.480 143 N N -0.080 118.664 118.700 0.074 0.000 2.655 143 N HA 0.213 4.954 4.740 0.001 0.000 0.277 143 N C -0.883 174.666 175.510 0.064 0.000 1.177 143 N CA -0.345 52.743 53.050 0.062 0.000 0.882 143 N CB 1.609 40.135 38.487 0.066 0.000 1.481 143 N HN -0.035 nan 8.380 nan 0.000 0.547 144 V N 1.335 121.281 119.914 0.053 0.000 2.420 144 V HA 0.320 4.441 4.120 0.001 0.000 0.274 144 V C 1.285 177.407 176.094 0.047 0.000 1.003 144 V CA 0.550 62.882 62.300 0.053 0.000 1.092 144 V CB 0.120 31.966 31.823 0.039 0.000 1.002 144 V HN 0.821 nan 8.190 nan 0.000 0.473 145 S N 3.432 119.166 115.700 0.057 0.000 3.048 145 S HA 0.503 4.974 4.470 0.001 0.000 0.254 145 S C 1.585 176.204 174.600 0.032 0.000 1.084 145 S CA 0.937 59.168 58.200 0.052 0.000 1.195 145 S CB -0.912 62.338 63.200 0.082 0.000 0.870 145 S HN 2.328 nan 8.310 nan 0.000 0.483 146 L N -0.215 121.023 121.223 0.025 0.000 3.566 146 L HA -0.446 3.895 4.340 0.001 0.000 0.053 146 L C 2.838 179.713 176.870 0.009 0.000 4.298 146 L CA 3.981 58.830 54.840 0.014 0.000 0.730 146 L CB -2.711 39.352 42.059 0.006 0.000 3.468 146 L HN 1.163 nan 8.230 nan 0.000 0.746 147 T N -2.915 111.638 114.554 -0.002 0.000 2.867 147 T HA 0.489 4.840 4.350 0.001 0.000 0.268 147 T C 2.415 177.112 174.700 -0.004 0.000 1.057 147 T CA 2.436 64.530 62.100 -0.010 0.000 1.136 147 T CB -0.220 68.629 68.868 -0.031 0.000 0.874 147 T HN 3.032 nan 8.240 nan 0.000 0.466 148 G N 1.129 109.931 108.800 0.004 0.000 2.358 148 G HA2 0.017 3.977 3.960 0.001 0.000 0.198 148 G HA3 0.017 3.977 3.960 0.001 0.000 0.198 148 G C 0.359 175.265 174.900 0.010 0.000 1.220 148 G CA -0.232 44.881 45.100 0.022 0.000 1.187 148 G HN 0.823 nan 8.290 nan 0.000 0.544 149 I N -0.963 119.621 120.570 0.024 0.000 4.687 149 I HA -0.325 3.846 4.170 0.001 0.000 0.047 149 I C 0.924 177.186 176.117 0.242 0.000 0.625 149 I CA 2.407 63.723 61.300 0.028 0.000 0.733 149 I CB -1.274 36.604 38.000 -0.203 0.000 0.682 149 I HN 0.816 nan 8.210 nan 0.000 0.158 150 H N 0.625 119.711 119.070 0.026 0.000 2.595 150 H HA 0.868 5.425 4.556 0.001 0.000 0.346 150 H C -0.141 175.196 175.328 0.015 0.000 1.181 150 H CA -0.397 55.663 56.048 0.021 0.000 1.242 150 H CB 1.681 31.454 29.762 0.018 0.000 1.652 150 H HN 0.516 nan 8.280 nan 0.000 0.548 151 A N 1.209 124.096 122.820 0.111 0.000 2.605 151 A HA 0.501 4.822 4.320 0.001 0.000 0.294 151 A C -1.551 176.039 177.584 0.009 0.000 1.062 151 A CA -0.817 51.254 52.037 0.057 0.000 0.682 151 A CB 1.421 20.445 19.000 0.039 0.000 1.278 151 A HN 0.597 nan 8.150 nan 0.000 0.410 152 D N 0.691 121.120 120.400 0.048 0.000 2.498 152 D HA 0.727 5.367 4.640 0.001 0.000 0.247 152 D C -0.101 176.224 176.300 0.041 0.000 1.070 152 D CA 0.083 54.120 54.000 0.061 0.000 0.842 152 D CB 1.799 42.711 40.800 0.186 0.000 1.361 152 D HN 0.744 nan 8.370 nan 0.000 0.484 153 I N -2.109 118.444 120.570 -0.029 0.000 3.239 153 I HA 0.596 4.767 4.170 0.001 0.000 0.314 153 I C -1.235 174.875 176.117 -0.010 0.000 1.126 153 I CA -1.035 60.297 61.300 0.053 0.000 0.973 153 I CB 2.291 40.341 38.000 0.083 0.000 1.252 153 I HN 0.073 nan 8.210 nan 0.000 0.463 154 Q N 2.093 121.935 119.800 0.069 0.000 2.310 154 Q HA 0.577 4.918 4.340 0.001 0.000 0.270 154 Q C -1.845 174.198 176.000 0.073 0.000 1.025 154 Q CA -0.694 55.112 55.803 0.005 0.000 0.772 154 Q CB 2.615 31.340 28.738 -0.022 0.000 1.253 154 Q HN 0.674 nan 8.270 nan 0.000 0.450 155 V N 4.180 124.124 119.914 0.049 0.000 2.617 155 V HA 0.628 4.749 4.120 0.001 0.000 0.298 155 V C 0.099 176.219 176.094 0.043 0.000 1.048 155 V CA -0.542 61.845 62.300 0.145 0.000 0.964 155 V CB 1.501 33.453 31.823 0.214 0.000 1.004 155 V HN 0.738 nan 8.190 nan 0.000 0.466 156 R N 2.942 123.493 120.500 0.084 0.000 2.799 156 R HA 0.588 4.929 4.340 0.001 0.000 0.270 156 R C -2.213 174.162 176.300 0.124 0.000 1.010 156 R CA -0.482 55.530 56.100 -0.147 0.000 0.916 156 R CB 2.762 32.969 30.300 -0.154 0.000 1.228 156 R HN 0.887 nan 8.270 nan 0.000 0.469 157 W N 0.341 121.599 121.300 -0.069 0.000 2.881 157 W HA 0.550 5.211 4.660 0.001 0.000 0.380 157 W C -1.663 174.809 176.519 -0.079 0.000 1.170 157 W CA -0.789 56.520 57.345 -0.060 0.000 1.171 157 W CB 0.431 29.847 29.460 -0.073 0.000 1.464 157 W HN 0.606 nan 8.180 nan 0.000 0.574 158 E N 0.782 121.182 120.200 0.333 0.000 2.320 158 E HA 0.664 5.015 4.350 0.001 0.000 0.264 158 E C -0.571 176.231 176.600 0.336 0.000 0.923 158 E CA -1.304 55.225 56.400 0.216 0.000 0.796 158 E CB 2.260 32.035 29.700 0.125 0.000 1.262 158 E HN 0.657 nan 8.360 nan 0.000 0.428 159 A N 2.397 125.389 122.820 0.287 0.000 2.407 159 A HA 0.356 4.677 4.320 0.001 0.000 0.248 159 A C -2.085 175.637 177.584 0.229 0.000 1.082 159 A CA -1.051 51.200 52.037 0.356 0.000 0.785 159 A CB -0.374 18.822 19.000 0.328 0.000 1.020 159 A HN 0.348 nan 8.150 nan 0.000 0.489 160 P HA 0.180 nan 4.420 nan 0.000 0.268 160 P C 0.946 178.313 177.300 0.111 0.000 1.208 160 P CA 0.236 63.414 63.100 0.129 0.000 0.777 160 P CB 0.378 32.139 31.700 0.100 0.000 0.875 161 R N 2.758 123.311 120.500 0.087 0.000 2.193 161 R HA -0.175 4.166 4.340 0.001 0.000 0.229 161 R C 1.527 177.869 176.300 0.070 0.000 1.110 161 R CA 2.179 58.324 56.100 0.075 0.000 0.988 161 R CB -1.988 28.349 30.300 0.060 0.000 0.871 161 R HN 0.776 nan 8.270 nan 0.000 0.458 162 N N -0.064 118.678 118.700 0.070 0.000 2.424 162 N HA 0.208 4.949 4.740 0.001 0.000 0.178 162 N C 0.685 176.243 175.510 0.079 0.000 1.060 162 N CA 0.560 53.651 53.050 0.069 0.000 0.901 162 N CB 0.066 38.593 38.487 0.067 0.000 0.979 162 N HN 0.500 nan 8.380 nan 0.000 0.451 163 A N 0.709 123.580 122.820 0.086 0.000 2.404 163 A HA 0.178 4.498 4.320 0.001 0.000 0.273 163 A C -0.463 177.187 177.584 0.111 0.000 1.144 163 A CA -0.394 51.701 52.037 0.096 0.000 0.806 163 A CB -0.069 18.979 19.000 0.080 0.000 1.080 163 A HN 0.223 nan 8.150 nan 0.000 0.509 164 D N 3.149 123.634 120.400 0.142 0.000 2.508 164 D HA 0.158 4.799 4.640 0.001 0.000 0.224 164 D C 0.997 177.387 176.300 0.150 0.000 1.171 164 D CA -0.073 54.014 54.000 0.144 0.000 1.006 164 D CB -0.177 40.727 40.800 0.173 0.000 1.073 164 D HN 0.502 nan 8.370 nan 0.000 0.513 165 I N -0.449 120.192 120.570 0.117 0.000 3.645 165 I HA 0.040 4.211 4.170 0.001 0.000 0.300 165 I C 0.843 177.018 176.117 0.097 0.000 1.260 165 I CA -0.073 61.291 61.300 0.107 0.000 1.365 165 I CB 0.202 38.270 38.000 0.112 0.000 1.077 165 I HN 0.015 nan 8.210 nan 0.000 0.439 166 Q N 2.256 122.110 119.800 0.089 0.000 2.230 166 Q HA -0.001 4.339 4.340 0.001 0.000 0.202 166 Q C 1.351 177.395 176.000 0.073 0.000 0.963 166 Q CA 1.355 57.201 55.803 0.072 0.000 0.866 166 Q CB -0.200 28.573 28.738 0.059 0.000 0.931 166 Q HN 0.560 nan 8.270 nan 0.000 0.452 167 K N -1.725 118.730 120.400 0.091 0.000 2.402 167 K HA 0.387 4.708 4.320 0.001 0.000 0.204 167 K C 0.490 177.170 176.600 0.133 0.000 1.056 167 K CA 0.418 56.762 56.287 0.095 0.000 1.069 167 K CB 1.363 33.908 32.500 0.076 0.000 0.888 167 K HN 0.217 nan 8.250 nan 0.000 0.546 168 G N 0.524 109.413 108.800 0.148 0.000 2.218 168 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 168 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 168 G C 0.645 175.679 174.900 0.223 0.000 0.994 168 G CA -0.012 45.186 45.100 0.163 0.000 0.637 168 G HN 0.431 nan 8.290 nan 0.000 0.505 169 W N 1.067 122.386 121.300 0.032 0.000 2.392 169 W HA 0.291 4.952 4.660 0.001 0.000 0.279 169 W C 0.796 177.325 176.519 0.017 0.000 1.225 169 W CA 1.198 58.559 57.345 0.027 0.000 1.233 169 W CB 0.018 29.483 29.460 0.008 0.000 1.122 169 W HN 0.185 nan 8.180 nan 0.000 0.561 170 M N 0.300 119.940 119.600 0.067 0.000 2.326 170 M HA 0.222 4.702 4.480 0.001 0.000 0.292 170 M C -1.139 175.155 176.300 -0.011 0.000 1.081 170 M CA -0.577 54.701 55.300 -0.036 0.000 0.919 170 M CB 2.432 35.027 32.600 -0.008 0.000 1.634 170 M HN -0.501 nan 8.290 nan 0.000 0.451 171 V N 4.271 124.155 119.914 -0.050 0.000 2.459 171 V HA 0.625 4.746 4.120 0.001 0.000 0.295 171 V C -0.499 175.550 176.094 -0.076 0.000 1.029 171 V CA -0.652 61.630 62.300 -0.030 0.000 0.874 171 V CB 1.911 33.715 31.823 -0.032 0.000 0.985 171 V HN 0.728 nan 8.190 nan 0.000 0.438 172 L N 3.685 124.856 121.223 -0.087 0.000 2.386 172 L HA 0.639 4.980 4.340 0.001 0.000 0.271 172 L C -0.207 176.475 176.870 -0.314 0.000 0.993 172 L CA -0.515 54.171 54.840 -0.257 0.000 0.819 172 L CB 2.527 44.346 42.059 -0.400 0.000 1.294 172 L HN 0.629 nan 8.230 nan 0.000 0.414 173 E N 1.335 121.357 120.200 -0.298 0.000 2.212 173 E HA 0.547 4.898 4.350 0.001 0.000 0.270 173 E C -1.691 174.782 176.600 -0.211 0.000 0.956 173 E CA -0.597 55.743 56.400 -0.100 0.000 0.825 173 E CB 2.144 31.848 29.700 0.007 0.000 1.167 173 E HN 0.288 nan 8.360 nan 0.000 0.400 174 Y N 0.170 120.584 120.300 0.190 0.000 2.602 174 Y HA 0.406 4.957 4.550 0.001 0.000 0.342 174 Y C -0.259 175.686 175.900 0.076 0.000 1.029 174 Y CA -0.952 57.221 58.100 0.121 0.000 1.080 174 Y CB 1.909 40.447 38.460 0.130 0.000 1.284 174 Y HN 0.445 nan 8.280 nan 0.000 0.485 175 E N 1.871 122.116 120.200 0.075 0.000 2.290 175 E HA 0.591 4.942 4.350 0.001 0.000 0.274 175 E C -2.231 174.338 176.600 -0.052 0.000 0.889 175 E CA -0.744 55.648 56.400 -0.013 0.000 0.760 175 E CB 2.170 31.741 29.700 -0.214 0.000 1.206 175 E HN 0.711 nan 8.360 nan 0.000 0.419 176 L N 3.165 124.389 121.223 0.001 0.000 2.354 176 L HA 0.598 4.939 4.340 0.001 0.000 0.269 176 L C -1.370 175.548 176.870 0.079 0.000 1.005 176 L CA -0.312 54.520 54.840 -0.013 0.000 0.819 176 L CB 1.764 43.834 42.059 0.019 0.000 1.311 176 L HN 0.719 nan 8.230 nan 0.000 0.423 177 Q N 2.860 122.706 119.800 0.077 0.000 2.416 177 Q HA 0.503 4.844 4.340 0.001 0.000 0.281 177 Q C -2.020 174.248 176.000 0.446 0.000 1.067 177 Q CA -0.661 55.267 55.803 0.208 0.000 0.809 177 Q CB 2.949 31.696 28.738 0.014 0.000 1.418 177 Q HN 0.603 nan 8.270 nan 0.000 0.411 178 Y N -1.266 119.218 120.300 0.307 0.000 2.638 178 Y HA 0.773 5.324 4.550 0.001 0.000 0.335 178 Y C -1.596 174.224 175.900 -0.133 0.000 1.155 178 Y CA -1.134 57.043 58.100 0.128 0.000 1.046 178 Y CB 1.453 39.943 38.460 0.050 0.000 1.303 178 Y HN 0.651 nan 8.280 nan 0.000 0.460 179 K N 0.028 120.218 120.400 -0.350 0.000 2.642 179 K HA 0.325 4.645 4.320 0.001 0.000 0.290 179 K C -1.623 174.762 176.600 -0.357 0.000 1.006 179 K CA -1.006 54.985 56.287 -0.493 0.000 0.869 179 K CB 2.132 34.077 32.500 -0.926 0.000 1.499 179 K HN 0.675 nan 8.250 nan 0.000 0.403 180 E N 1.615 121.542 120.200 -0.455 0.000 2.360 180 E HA 0.017 4.368 4.350 0.001 0.000 0.269 180 E C 1.212 177.587 176.600 -0.375 0.000 1.022 180 E CA 0.264 56.307 56.400 -0.595 0.000 0.887 180 E CB 1.504 30.872 29.700 -0.553 0.000 0.990 180 E HN 0.601 nan 8.360 nan 0.000 0.426 181 V N 2.320 122.084 119.914 -0.250 0.000 2.439 181 V HA -0.229 3.892 4.120 0.001 0.000 0.253 181 V C 1.126 177.140 176.094 -0.133 0.000 1.074 181 V CA 1.773 64.003 62.300 -0.118 0.000 1.076 181 V CB -0.397 31.442 31.823 0.027 0.000 0.664 181 V HN 0.542 nan 8.190 nan 0.000 0.461 182 N N 1.916 120.522 118.700 -0.157 0.000 2.558 182 N HA 0.201 4.942 4.740 0.001 0.000 0.281 182 N C -0.153 175.272 175.510 -0.142 0.000 1.219 182 N CA 0.164 53.139 53.050 -0.125 0.000 0.942 182 N CB 0.157 38.583 38.487 -0.102 0.000 1.241 182 N HN 0.937 nan 8.380 nan 0.000 0.511 183 E N -2.063 118.024 120.200 -0.188 0.000 2.366 183 E HA 0.201 4.552 4.350 0.001 0.000 0.278 183 E C 0.153 176.617 176.600 -0.227 0.000 0.923 183 E CA -0.775 55.511 56.400 -0.189 0.000 0.761 183 E CB 0.895 30.467 29.700 -0.214 0.000 1.231 183 E HN -0.032 nan 8.360 nan 0.000 0.443 184 T N -1.342 113.115 114.554 -0.162 0.000 3.037 184 T HA 0.047 4.398 4.350 0.001 0.000 0.251 184 T C 0.482 175.107 174.700 -0.124 0.000 1.079 184 T CA -0.205 61.820 62.100 -0.125 0.000 1.067 184 T CB -0.040 68.811 68.868 -0.029 0.000 0.948 184 T HN 0.368 nan 8.240 nan 0.000 0.496 185 K N 1.235 121.542 120.400 -0.155 0.000 2.297 185 K HA 0.236 4.557 4.320 0.001 0.000 0.286 185 K C -1.313 175.163 176.600 -0.208 0.000 1.053 185 K CA -0.815 55.419 56.287 -0.089 0.000 0.940 185 K CB 0.495 32.954 32.500 -0.068 0.000 1.019 185 K HN 0.352 nan 8.250 nan 0.000 0.475 186 W N 2.560 123.784 121.300 -0.127 0.000 2.365 186 W HA 0.253 4.914 4.660 0.001 0.000 0.316 186 W C 0.376 176.768 176.519 -0.211 0.000 1.164 186 W CA -0.530 56.704 57.345 -0.184 0.000 1.204 186 W CB 0.988 30.344 29.460 -0.173 0.000 1.213 186 W HN 0.213 nan 8.180 nan 0.000 0.539 187 K N 4.806 125.098 120.400 -0.179 0.000 2.312 187 K HA 0.339 4.660 4.320 0.001 0.000 0.287 187 K C -0.318 176.221 176.600 -0.101 0.000 1.062 187 K CA -0.202 55.910 56.287 -0.291 0.000 0.934 187 K CB 0.712 32.700 32.500 -0.853 0.000 1.027 187 K HN 0.469 nan 8.250 nan 0.000 0.478 188 M N 3.133 122.736 119.600 0.005 0.000 2.300 188 M HA 0.409 4.890 4.480 0.001 0.000 0.348 188 M C -0.197 176.163 176.300 0.100 0.000 1.151 188 M CA -0.546 54.794 55.300 0.067 0.000 1.046 188 M CB 1.676 34.312 32.600 0.061 0.000 1.647 188 M HN 0.469 nan 8.290 nan 0.000 0.451 189 M N 2.401 122.077 119.600 0.126 0.000 2.311 189 M HA 0.334 4.815 4.480 0.001 0.000 0.325 189 M C -1.021 175.347 176.300 0.113 0.000 1.061 189 M CA -0.678 54.705 55.300 0.138 0.000 0.957 189 M CB 1.320 34.024 32.600 0.173 0.000 1.646 189 M HN 0.532 nan 8.290 nan 0.000 0.434 190 D N 6.250 126.714 120.400 0.106 0.000 2.563 190 D HA 0.044 4.684 4.640 0.001 0.000 0.229 190 D C -2.214 174.160 176.300 0.123 0.000 1.159 190 D CA -0.029 54.033 54.000 0.103 0.000 0.869 190 D CB 0.251 41.107 40.800 0.094 0.000 1.203 190 D HN 0.385 nan 8.370 nan 0.000 0.478 191 P HA 0.123 nan 4.420 nan 0.000 0.276 191 P C -0.349 177.056 177.300 0.175 0.000 1.264 191 P CA -0.399 62.802 63.100 0.169 0.000 0.769 191 P CB 0.264 32.075 31.700 0.185 0.000 0.840 192 I N 0.775 121.479 120.570 0.224 0.000 2.797 192 I HA 0.307 4.478 4.170 0.001 0.000 0.310 192 I C 1.064 177.353 176.117 0.287 0.000 0.990 192 I CA -0.540 60.891 61.300 0.219 0.000 1.228 192 I CB 0.599 38.723 38.000 0.206 0.000 1.406 192 I HN 0.148 nan 8.210 nan 0.000 0.534 193 L N 0.963 122.321 121.223 0.225 0.000 2.640 193 L HA 0.259 4.599 4.340 0.001 0.000 0.230 193 L C 0.729 177.762 176.870 0.272 0.000 1.123 193 L CA 0.325 55.312 54.840 0.245 0.000 0.900 193 L CB 0.188 42.332 42.059 0.142 0.000 1.146 193 L HN 0.951 nan 8.230 nan 0.000 0.484 194 T N -2.242 112.429 114.554 0.194 0.000 2.910 194 T HA 0.214 4.564 4.350 0.001 0.000 0.287 194 T C 0.790 175.366 174.700 -0.207 0.000 1.050 194 T CA -0.189 61.928 62.100 0.028 0.000 1.011 194 T CB 1.602 70.440 68.868 -0.050 0.000 1.195 194 T HN 0.104 nan 8.240 nan 0.000 0.540 195 T N 0.407 114.659 114.554 -0.502 0.000 3.330 195 T HA 0.498 4.848 4.350 0.001 0.000 0.249 195 T C -0.027 173.689 174.700 -1.640 0.000 0.980 195 T CA -0.201 61.146 62.100 -1.255 0.000 0.920 195 T CB -1.092 67.243 68.868 -0.889 0.000 1.065 195 T HN 0.767 nan 8.240 nan 0.000 0.588 196 S N -0.678 114.333 115.700 -1.150 0.000 2.586 196 S HA 0.689 5.159 4.470 0.001 0.000 0.277 196 S C -1.313 173.043 174.600 -0.407 0.000 1.131 196 S CA -0.646 57.071 58.200 -0.806 0.000 0.848 196 S CB 1.676 64.585 63.200 -0.485 0.000 1.091 196 S HN 0.967 nan 8.310 nan 0.000 0.453 197 V N 0.894 120.666 119.914 -0.237 0.000 3.174 197 V HA 0.763 4.883 4.120 0.001 0.000 0.280 197 V C -3.072 172.931 176.094 -0.151 0.000 1.554 197 V CA -1.438 60.787 62.300 -0.126 0.000 1.016 197 V CB 2.451 34.267 31.823 -0.012 0.000 1.197 197 V HN 0.968 nan 8.190 nan 0.000 0.453 198 P HA 0.503 nan 4.420 nan 0.000 0.287 198 P C -1.382 175.558 177.300 -0.600 0.000 1.270 198 P CA -0.430 62.423 63.100 -0.412 0.000 0.844 198 P CB 1.995 33.380 31.700 -0.526 0.000 1.068 199 V N 3.855 123.444 119.914 -0.541 0.000 2.409 199 V HA 0.441 4.562 4.120 0.001 0.000 0.290 199 V C -1.386 174.441 176.094 -0.444 0.000 1.017 199 V CA -0.635 61.334 62.300 -0.550 0.000 0.841 199 V CB 0.253 31.699 31.823 -0.628 0.000 1.003 199 V HN 0.282 nan 8.190 nan 0.000 0.426 200 Y N 2.873 123.058 120.300 -0.191 0.000 2.392 200 Y HA 0.568 5.118 4.550 0.001 0.000 0.323 200 Y C 1.685 177.473 175.900 -0.186 0.000 1.291 200 Y CA -0.036 57.976 58.100 -0.148 0.000 1.345 200 Y CB 1.148 39.560 38.460 -0.080 0.000 1.320 200 Y HN 0.800 nan 8.280 nan 0.000 0.518 201 S N 0.015 115.721 115.700 0.009 0.000 3.402 201 S HA -0.163 4.308 4.470 0.001 0.000 0.329 201 S C -0.294 174.141 174.600 -0.275 0.000 1.194 201 S CA -0.067 58.021 58.200 -0.186 0.000 0.951 201 S CB -1.067 62.005 63.200 -0.213 0.000 0.975 201 S HN 0.402 nan 8.310 nan 0.000 0.574 202 L N 2.036 123.099 121.223 -0.267 0.000 2.513 202 L HA 0.189 4.530 4.340 0.001 0.000 0.272 202 L C 0.934 177.724 176.870 -0.133 0.000 1.187 202 L CA 1.058 55.657 54.840 -0.402 0.000 0.895 202 L CB 0.058 41.696 42.059 -0.703 0.000 1.147 202 L HN 0.154 nan 8.230 nan 0.000 0.483 203 K N 2.945 123.401 120.400 0.092 0.000 2.383 203 K HA 0.101 4.422 4.320 0.001 0.000 0.286 203 K C 1.093 177.835 176.600 0.237 0.000 1.051 203 K CA -0.336 56.083 56.287 0.221 0.000 0.974 203 K CB 0.955 33.598 32.500 0.239 0.000 0.968 203 K HN 0.419 nan 8.250 nan 0.000 0.475 204 V N 2.448 122.464 119.914 0.171 0.000 2.490 204 V HA -0.249 3.871 4.120 0.001 0.000 0.250 204 V C 1.554 177.719 176.094 0.118 0.000 1.061 204 V CA 1.939 64.314 62.300 0.126 0.000 1.064 204 V CB -0.671 31.212 31.823 0.100 0.000 0.670 204 V HN 0.863 nan 8.190 nan 0.000 0.461 205 D N 1.322 121.787 120.400 0.108 0.000 2.355 205 D HA -0.041 4.600 4.640 0.001 0.000 0.253 205 D C 0.444 176.769 176.300 0.041 0.000 1.187 205 D CA 0.182 54.222 54.000 0.065 0.000 0.900 205 D CB -0.102 40.727 40.800 0.048 0.000 0.915 205 D HN 0.683 nan 8.370 nan 0.000 0.516 206 K N -0.509 119.930 120.400 0.065 0.000 2.575 206 K HA 0.381 4.702 4.320 0.001 0.000 0.279 206 K C -1.238 175.362 176.600 0.000 0.000 0.969 206 K CA -0.955 55.317 56.287 -0.026 0.000 0.868 206 K CB 1.838 34.246 32.500 -0.153 0.000 1.457 206 K HN -0.104 nan 8.250 nan 0.000 0.426 207 E N 1.371 121.520 120.200 -0.084 0.000 2.283 207 E HA 0.251 4.601 4.350 0.001 0.000 0.278 207 E C -1.356 175.171 176.600 -0.121 0.000 1.027 207 E CA -0.461 55.930 56.400 -0.015 0.000 0.843 207 E CB 0.647 30.331 29.700 -0.027 0.000 1.062 207 E HN 0.439 nan 8.360 nan 0.000 0.401 208 Y N 1.283 121.568 120.300 -0.025 0.000 2.630 208 Y HA 0.333 4.884 4.550 0.001 0.000 0.337 208 Y C -0.154 175.742 175.900 -0.006 0.000 1.051 208 Y CA -0.842 57.237 58.100 -0.036 0.000 1.121 208 Y CB 1.726 40.146 38.460 -0.066 0.000 1.299 208 Y HN 0.510 nan 8.280 nan 0.000 0.498 209 E N -0.228 120.024 120.200 0.087 0.000 2.317 209 E HA 0.792 5.142 4.350 0.001 0.000 0.270 209 E C -1.971 174.666 176.600 0.063 0.000 0.885 209 E CA -1.100 55.270 56.400 -0.050 0.000 0.760 209 E CB 2.606 32.132 29.700 -0.291 0.000 1.227 209 E HN 0.256 nan 8.360 nan 0.000 0.434 210 V N 1.241 121.183 119.914 0.048 0.000 2.760 210 V HA 0.650 4.771 4.120 0.001 0.000 0.309 210 V C -0.839 175.266 176.094 0.019 0.000 1.077 210 V CA -0.935 61.434 62.300 0.114 0.000 0.910 210 V CB 1.657 33.513 31.823 0.055 0.000 1.008 210 V HN 0.836 nan 8.190 nan 0.000 0.424 211 R N 2.672 123.139 120.500 -0.055 0.000 2.707 211 R HA 0.938 5.279 4.340 0.001 0.000 0.272 211 R C -1.800 174.347 176.300 -0.256 0.000 1.011 211 R CA -0.767 55.190 56.100 -0.238 0.000 0.893 211 R CB 2.023 32.003 30.300 -0.533 0.000 1.233 211 R HN 0.355 nan 8.270 nan 0.000 0.464 212 V N 0.943 120.738 119.914 -0.199 0.000 3.040 212 V HA 0.762 4.883 4.120 0.001 0.000 0.312 212 V C -0.732 175.347 176.094 -0.025 0.000 1.115 212 V CA -1.030 61.138 62.300 -0.219 0.000 0.998 212 V CB 2.187 33.590 31.823 -0.702 0.000 1.042 212 V HN 0.926 nan 8.190 nan 0.000 0.433 213 R N 0.508 120.968 120.500 -0.067 0.000 2.707 213 R HA 0.805 5.146 4.340 0.001 0.000 0.272 213 R C -0.805 175.457 176.300 -0.063 0.000 1.011 213 R CA -0.551 55.477 56.100 -0.119 0.000 0.893 213 R CB 1.950 32.002 30.300 -0.413 0.000 1.233 213 R HN 0.755 nan 8.270 nan 0.000 0.464 214 S N 0.798 116.498 115.700 -0.000 0.000 2.747 214 S HA 0.668 5.138 4.470 0.001 0.000 0.300 214 S C -0.638 174.014 174.600 0.086 0.000 1.121 214 S CA -0.846 57.336 58.200 -0.029 0.000 0.995 214 S CB 1.689 64.802 63.200 -0.146 0.000 1.113 214 S HN 0.800 nan 8.310 nan 0.000 0.547 215 K N 0.873 121.213 120.400 -0.099 0.000 2.582 215 K HA 0.181 4.502 4.320 0.001 0.000 0.259 215 K C -1.266 175.182 176.600 -0.254 0.000 0.973 215 K CA -0.338 55.804 56.287 -0.242 0.000 0.880 215 K CB 1.437 33.547 32.500 -0.650 0.000 1.310 215 K HN 0.865 nan 8.250 nan 0.000 0.443 216 Q N 3.792 123.460 119.800 -0.220 0.000 2.361 216 Q HA 0.119 4.460 4.340 0.001 0.000 0.276 216 Q C -0.647 175.241 176.000 -0.186 0.000 1.022 216 Q CA 0.104 55.793 55.803 -0.189 0.000 0.898 216 Q CB 0.832 29.466 28.738 -0.173 0.000 1.246 216 Q HN 0.439 nan 8.270 nan 0.000 0.410 217 R N 3.178 123.590 120.500 -0.146 0.000 2.623 217 R HA -0.022 4.319 4.340 0.001 0.000 0.271 217 R C -0.427 175.802 176.300 -0.118 0.000 1.043 217 R CA 0.554 56.581 56.100 -0.121 0.000 1.083 217 R CB -0.120 30.133 30.300 -0.079 0.000 0.974 217 R HN 0.950 nan 8.270 nan 0.000 0.436 218 N N 0.244 118.876 118.700 -0.113 0.000 2.746 218 N HA -0.175 4.566 4.740 0.001 0.000 0.250 218 N C -1.659 173.783 175.510 -0.112 0.000 1.055 218 N CA 1.242 54.233 53.050 -0.098 0.000 0.699 218 N CB -0.587 37.857 38.487 -0.071 0.000 0.919 218 N HN 0.482 nan 8.380 nan 0.000 0.548 219 S N -1.176 114.434 115.700 -0.151 0.000 2.560 219 S HA 0.606 5.077 4.470 0.001 0.000 0.283 219 S C 0.138 174.609 174.600 -0.215 0.000 1.141 219 S CA -0.534 57.568 58.200 -0.164 0.000 0.902 219 S CB 1.795 64.893 63.200 -0.170 0.000 1.104 219 S HN 0.484 nan 8.310 nan 0.000 0.454 220 G N 2.157 110.843 108.800 -0.189 0.000 2.356 220 G HA2 0.486 4.447 3.960 0.001 0.000 0.300 220 G HA3 0.486 4.447 3.960 0.001 0.000 0.300 220 G C 0.533 175.301 174.900 -0.221 0.000 1.107 220 G CA -0.295 44.677 45.100 -0.214 0.000 0.960 220 G HN 0.762 nan 8.290 nan 0.000 0.418 221 N N 1.180 119.701 118.700 -0.298 0.000 2.836 221 N HA -0.071 4.670 4.740 0.001 0.000 0.311 221 N C -0.610 174.807 175.510 -0.155 0.000 0.752 221 N CA -0.306 52.612 53.050 -0.219 0.000 1.351 221 N CB 0.556 38.920 38.487 -0.206 0.000 1.334 221 N HN 0.280 nan 8.380 nan 0.000 1.396 222 Y N 2.003 122.197 120.300 -0.175 0.000 2.643 222 Y HA -0.010 4.541 4.550 0.001 0.000 0.062 222 Y C 1.107 176.866 175.900 -0.235 0.000 1.809 222 Y CA 0.450 58.417 58.100 -0.222 0.000 1.309 222 Y CB -1.220 37.083 38.460 -0.262 0.000 1.957 222 Y HN 0.495 nan 8.280 nan 0.000 0.277 223 G N 3.112 111.890 108.800 -0.035 0.000 2.489 223 G HA2 0.312 4.273 3.960 0.001 0.000 0.271 223 G HA3 0.312 4.273 3.960 0.001 0.000 0.271 223 G C 0.080 174.877 174.900 -0.171 0.000 1.427 223 G CA -0.662 44.383 45.100 -0.093 0.000 1.057 223 G HN 0.468 nan 8.290 nan 0.000 0.532 224 E N -0.956 119.158 120.200 -0.142 0.000 2.409 224 E HA 0.136 4.487 4.350 0.001 0.000 0.257 224 E C -0.366 176.136 176.600 -0.163 0.000 1.150 224 E CA -0.027 56.276 56.400 -0.162 0.000 0.942 224 E CB 0.487 30.144 29.700 -0.072 0.000 0.979 224 E HN 0.142 nan 8.360 nan 0.000 0.447 225 F N 0.527 120.383 119.950 -0.157 0.000 2.440 225 F HA -0.014 4.514 4.527 0.001 0.000 0.323 225 F C 1.626 177.337 175.800 -0.149 0.000 1.192 225 F CA -0.216 57.665 58.000 -0.200 0.000 1.252 225 F CB 0.324 39.161 39.000 -0.271 0.000 1.214 225 F HN 0.265 nan 8.300 nan 0.000 0.578 226 S N 0.285 116.037 115.700 0.087 0.000 2.633 226 S HA 0.185 4.656 4.470 0.001 0.000 0.257 226 S C -0.034 174.561 174.600 -0.007 0.000 1.265 226 S CA -1.010 57.194 58.200 0.007 0.000 0.980 226 S CB 0.417 63.590 63.200 -0.044 0.000 1.017 226 S HN 0.542 nan 8.310 nan 0.000 0.577 227 E N 0.080 120.277 120.200 -0.005 0.000 2.390 227 E HA 0.185 4.535 4.350 0.001 0.000 0.261 227 E C -0.237 176.338 176.600 -0.041 0.000 1.076 227 E CA -0.246 56.149 56.400 -0.009 0.000 0.905 227 E CB 1.406 31.116 29.700 0.018 0.000 0.984 227 E HN 0.465 nan 8.360 nan 0.000 0.427 228 V N 3.699 123.569 119.914 -0.074 0.000 2.811 228 V HA 0.037 4.158 4.120 0.001 0.000 0.302 228 V C -0.275 175.744 176.094 -0.126 0.000 1.063 228 V CA -0.012 62.202 62.300 -0.143 0.000 1.088 228 V CB 0.836 32.509 31.823 -0.249 0.000 0.982 228 V HN 0.432 nan 8.190 nan 0.000 0.485 229 L N 7.605 128.763 121.223 -0.109 0.000 2.294 229 L HA 0.505 4.845 4.340 0.001 0.000 0.283 229 L C -1.179 175.672 176.870 -0.032 0.000 1.015 229 L CA -0.134 54.706 54.840 -0.001 0.000 0.831 229 L CB 1.116 43.217 42.059 0.070 0.000 1.217 229 L HN 0.638 nan 8.230 nan 0.000 0.420 230 Y N 4.099 124.443 120.300 0.074 0.000 2.336 230 Y HA 0.445 4.996 4.550 0.001 0.000 0.335 230 Y C 0.033 175.929 175.900 -0.005 0.000 1.046 230 Y CA -0.220 57.903 58.100 0.039 0.000 1.198 230 Y CB 1.454 39.945 38.460 0.052 0.000 1.182 230 Y HN 0.297 nan 8.280 nan 0.000 0.502 231 V N 4.285 124.234 119.914 0.058 0.000 2.334 231 V HA 0.362 4.483 4.120 0.001 0.000 0.281 231 V C -0.338 175.674 176.094 -0.137 0.000 1.016 231 V CA -0.695 61.417 62.300 -0.313 0.000 0.832 231 V CB 1.231 32.698 31.823 -0.594 0.000 0.999 231 V HN 0.790 nan 8.190 nan 0.000 0.439 232 T N 6.633 121.160 114.554 -0.045 0.000 2.786 232 T HA 0.661 5.012 4.350 0.001 0.000 0.283 232 T C -0.250 174.528 174.700 0.130 0.000 0.992 232 T CA -0.366 61.776 62.100 0.070 0.000 0.954 232 T CB 1.141 70.090 68.868 0.134 0.000 0.934 232 T HN 0.293 nan 8.240 nan 0.000 0.440 233 L N 3.993 125.263 121.223 0.078 0.000 2.399 233 L HA 0.371 4.712 4.340 0.001 0.000 0.265 233 L C -0.981 175.986 176.870 0.161 0.000 1.089 233 L CA -2.120 52.812 54.840 0.153 0.000 0.802 233 L CB 0.538 42.633 42.059 0.060 0.000 1.180 233 L HN 0.393 nan 8.230 nan 0.000 0.454 234 P HA -0.169 nan 4.420 nan 0.000 0.216 234 P C 0.008 177.358 177.300 0.083 0.000 1.157 234 P CA 1.562 64.733 63.100 0.117 0.000 0.880 234 P CB -0.078 31.687 31.700 0.108 0.000 0.791 235 Q N -2.375 117.472 119.800 0.078 0.000 3.246 235 Q HA -0.251 4.090 4.340 0.001 0.000 0.025 235 Q C 0.676 176.703 176.000 0.045 0.000 1.717 235 Q CA 1.292 57.131 55.803 0.060 0.000 0.236 235 Q CB -2.369 26.403 28.738 0.057 0.000 0.610 235 Q HN 0.374 nan 8.270 nan 0.000 0.322 236 M N -2.540 117.082 119.600 0.036 0.000 2.937 236 M HA -0.223 4.258 4.480 0.001 0.000 0.191 236 M C 0.447 176.761 176.300 0.022 0.000 0.626 236 M CA 2.808 58.124 55.300 0.026 0.000 0.728 236 M CB -1.828 30.787 32.600 0.024 0.000 2.616 236 M HN 2.842 nan 8.290 nan 0.000 0.285 237 S N 0.000 115.716 115.700 0.026 0.000 2.498 237 S HA 0.000 4.471 4.470 0.001 0.000 0.327 237 S CA 0.000 58.213 58.200 0.021 0.000 1.107 237 S CB 0.000 63.211 63.200 0.018 0.000 0.593 237 S HN 0.000 nan 8.310 nan 0.000 0.517