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 3dry_1_C DATA FIRST_RESID 33 DATA SEQUENCE SALAQRPGSV SKWVRLNVGG TYFLTTRQTL cRDPKSFLYR LcQADPDLDS DATA SEQUENCE DKDETGAYLI DRDPTYFGPV LNYLRHGKLV INKDLAEEGV LEEAEFYNIT DATA SEQUENCE SLIKLVKDKI RERDSKTSQV PVKHVYRVLQ CQEEELTQMV STMSDGWKFE DATA SEQUENCE QLVSIGSSYN YGNEDQAEFL CVVSKELH 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.605 174.600 0.008 0.000 1.055 33 S CA 0.000 58.204 58.200 0.007 0.000 1.107 33 S CB 0.000 63.204 63.200 0.007 0.000 0.593 34 A N 4.284 127.110 122.820 0.009 0.000 1.840 34 A HA -0.156 4.165 4.320 0.001 0.000 0.341 34 A C 1.186 178.775 177.584 0.008 0.000 0.784 34 A CA 1.248 53.290 52.037 0.009 0.000 1.538 34 A CB -0.757 18.250 19.000 0.012 0.000 0.619 34 A HN 1.233 nan 8.150 nan 0.000 0.209 35 L N 1.784 123.011 121.223 0.007 0.000 2.102 35 L HA 0.395 4.736 4.340 0.001 0.000 0.202 35 L C 1.125 177.999 176.870 0.007 0.000 1.076 35 L CA 1.514 56.357 54.840 0.006 0.000 0.761 35 L CB -0.129 41.933 42.059 0.005 0.000 0.921 35 L HN 1.096 nan 8.230 nan 0.000 0.444 36 A N -1.672 121.152 122.820 0.006 0.000 2.581 36 A HA 0.465 4.786 4.320 0.001 0.000 0.290 36 A C -1.057 176.531 177.584 0.007 0.000 1.119 36 A CA -0.736 51.305 52.037 0.007 0.000 0.670 36 A CB 0.911 19.915 19.000 0.006 0.000 1.280 36 A HN 0.231 nan 8.150 nan 0.000 0.425 37 Q N -0.080 119.726 119.800 0.009 0.000 2.492 37 Q HA 0.390 4.730 4.340 0.001 0.000 0.184 37 Q C -0.323 175.680 176.000 0.004 0.000 1.126 37 Q CA -0.202 55.607 55.803 0.009 0.000 1.196 37 Q CB 0.249 28.996 28.738 0.014 0.000 1.240 37 Q HN 0.655 nan 8.270 nan 0.000 0.651 38 R N -0.010 120.491 120.500 0.002 0.000 2.604 38 R HA 0.264 4.605 4.340 0.001 0.000 0.287 38 R C -2.136 174.165 176.300 0.001 0.000 0.970 38 R CA -2.036 54.062 56.100 -0.004 0.000 0.946 38 R CB 0.213 30.503 30.300 -0.017 0.000 1.127 38 R HN 0.284 nan 8.270 nan 0.000 0.473 39 P HA -0.223 nan 4.420 nan 0.000 0.219 39 P C 0.913 178.221 177.300 0.013 0.000 1.149 39 P CA 1.660 64.764 63.100 0.006 0.000 0.835 39 P CB 0.127 31.830 31.700 0.005 0.000 0.778 40 G N -2.166 106.642 108.800 0.013 0.000 3.126 40 G HA2 -0.017 3.944 3.960 0.001 0.000 0.224 40 G HA3 -0.017 3.944 3.960 0.001 0.000 0.224 40 G C 1.244 176.168 174.900 0.041 0.000 1.142 40 G CA 0.001 45.118 45.100 0.028 0.000 0.759 40 G HN 0.128 nan 8.290 nan 0.000 0.550 41 S N 0.147 115.865 115.700 0.031 0.000 2.488 41 S HA -0.126 4.345 4.470 0.001 0.000 0.246 41 S C 2.171 176.808 174.600 0.061 0.000 0.992 41 S CA 1.484 59.714 58.200 0.048 0.000 0.963 41 S CB -0.014 63.206 63.200 0.032 0.000 0.754 41 S HN 0.676 nan 8.310 nan 0.000 0.519 42 V N -1.534 118.403 119.914 0.040 0.000 3.451 42 V HA 0.311 4.432 4.120 0.001 0.000 0.288 42 V C 0.669 176.769 176.094 0.010 0.000 1.502 42 V CA 0.020 62.330 62.300 0.017 0.000 1.026 42 V CB -0.481 31.340 31.823 -0.002 0.000 0.840 42 V HN 0.372 nan 8.190 nan 0.000 0.437 43 S N 1.497 117.218 115.700 0.035 0.000 2.572 43 S HA -0.247 4.224 4.470 0.001 0.000 0.305 43 S C 1.270 175.866 174.600 -0.006 0.000 1.264 43 S CA 1.377 59.601 58.200 0.041 0.000 1.029 43 S CB 0.202 63.461 63.200 0.098 0.000 0.734 43 S HN 0.834 nan 8.310 nan 0.000 0.478 44 K N 2.400 122.767 120.400 -0.056 0.000 2.025 44 K HA -0.020 4.301 4.320 0.001 0.000 0.207 44 K C -0.027 176.399 176.600 -0.289 0.000 1.049 44 K CA 0.792 56.935 56.287 -0.240 0.000 0.933 44 K CB -0.027 32.244 32.500 -0.381 0.000 0.714 44 K HN 0.748 nan 8.250 nan 0.000 0.438 45 W N 1.333 122.643 121.300 0.017 0.000 2.391 45 W HA 0.361 5.022 4.660 0.001 0.000 0.311 45 W C -1.052 175.500 176.519 0.056 0.000 1.087 45 W CA -1.121 56.240 57.345 0.027 0.000 1.209 45 W CB 1.535 31.009 29.460 0.023 0.000 1.273 45 W HN -0.285 nan 8.180 nan 0.000 0.482 46 V N 4.105 124.214 119.914 0.325 0.000 2.555 46 V HA 0.522 4.643 4.120 0.001 0.000 0.302 46 V C -0.149 176.123 176.094 0.296 0.000 1.038 46 V CA -1.575 60.892 62.300 0.277 0.000 0.887 46 V CB 1.571 33.487 31.823 0.156 0.000 0.991 46 V HN 0.453 nan 8.190 nan 0.000 0.434 47 R N 4.595 125.282 120.500 0.311 0.000 2.229 47 R HA 0.695 5.036 4.340 0.001 0.000 0.332 47 R C -1.119 175.416 176.300 0.391 0.000 0.989 47 R CA -0.445 55.834 56.100 0.297 0.000 0.842 47 R CB 1.037 31.450 30.300 0.188 0.000 1.119 47 R HN 0.584 nan 8.270 nan 0.000 0.456 48 L N 2.122 123.582 121.223 0.394 0.000 2.334 48 L HA 0.381 4.722 4.340 0.001 0.000 0.275 48 L C 0.483 177.584 176.870 0.385 0.000 1.036 48 L CA -0.854 54.194 54.840 0.347 0.000 0.807 48 L CB 1.236 43.426 42.059 0.218 0.000 1.231 48 L HN 0.555 nan 8.230 nan 0.000 0.438 49 N N 1.564 120.406 118.700 0.236 0.000 2.806 49 N HA 0.124 4.865 4.740 0.001 0.000 0.315 49 N C -0.804 174.700 175.510 -0.010 0.000 1.738 49 N CA -0.297 52.778 53.050 0.042 0.000 0.993 49 N CB 0.577 39.036 38.487 -0.047 0.000 1.324 49 N HN 0.313 nan 8.380 nan 0.000 0.493 50 V N 1.243 121.163 119.914 0.010 0.000 2.304 50 V HA 0.183 4.304 4.120 0.001 0.000 0.239 50 V C 1.612 177.688 176.094 -0.031 0.000 1.201 50 V CA 0.637 62.860 62.300 -0.129 0.000 1.254 50 V CB -0.546 31.020 31.823 -0.428 0.000 1.335 50 V HN 0.672 nan 8.190 nan 0.000 0.491 51 G N 3.246 112.016 108.800 -0.050 0.000 2.168 51 G HA2 -0.106 3.855 3.960 0.001 0.000 0.263 51 G HA3 -0.106 3.855 3.960 0.001 0.000 0.263 51 G C 0.935 175.813 174.900 -0.037 0.000 0.977 51 G CA 0.487 45.563 45.100 -0.040 0.000 0.659 51 G HN 1.756 nan 8.290 nan 0.000 0.533 52 G N -2.221 106.536 108.800 -0.071 0.000 3.709 52 G HA2 0.298 4.259 3.960 0.001 0.000 0.196 52 G HA3 0.298 4.259 3.960 0.001 0.000 0.196 52 G C 0.594 175.410 174.900 -0.141 0.000 1.177 52 G CA 0.837 45.869 45.100 -0.113 0.000 0.906 52 G HN 2.140 nan 8.290 nan 0.000 0.416 53 T N 0.360 114.931 114.554 0.028 0.000 2.747 53 T HA 0.619 4.969 4.350 0.001 0.000 0.301 53 T C 0.026 174.875 174.700 0.247 0.000 0.952 53 T CA -0.579 61.583 62.100 0.103 0.000 0.983 53 T CB 0.551 69.500 68.868 0.136 0.000 0.930 53 T HN 0.258 nan 8.240 nan 0.000 0.494 54 Y N 3.131 123.551 120.300 0.200 0.000 2.610 54 Y HA 0.329 4.880 4.550 0.001 0.000 0.332 54 Y C 0.412 176.473 175.900 0.269 0.000 1.201 54 Y CA -0.280 57.968 58.100 0.247 0.000 1.465 54 Y CB 0.193 38.730 38.460 0.128 0.000 1.283 54 Y HN 0.606 nan 8.280 nan 0.000 0.563 55 F N 2.485 122.617 119.950 0.303 0.000 2.523 55 F HA 0.584 5.112 4.527 0.001 0.000 0.329 55 F C -0.643 175.278 175.800 0.200 0.000 1.061 55 F CA -1.157 56.985 58.000 0.238 0.000 0.967 55 F CB 1.450 40.636 39.000 0.310 0.000 1.218 55 F HN 0.206 nan 8.300 nan 0.000 0.480 56 L N 1.499 122.898 121.223 0.293 0.000 2.385 56 L HA 0.740 5.081 4.340 0.001 0.000 0.273 56 L C -0.523 176.509 176.870 0.269 0.000 0.990 56 L CA 0.146 55.117 54.840 0.219 0.000 0.821 56 L CB 2.049 44.141 42.059 0.055 0.000 1.279 56 L HN 0.667 nan 8.230 nan 0.000 0.412 57 T N 0.978 115.736 114.554 0.340 0.000 2.775 57 T HA 0.450 4.801 4.350 0.001 0.000 0.320 57 T C -1.161 173.736 174.700 0.328 0.000 1.597 57 T CA -0.100 62.202 62.100 0.336 0.000 1.022 57 T CB 1.081 70.056 68.868 0.179 0.000 1.485 57 T HN 0.696 nan 8.240 nan 0.000 0.494 58 T N 1.784 116.400 114.554 0.104 0.000 2.832 58 T HA 0.351 4.701 4.350 0.001 0.000 0.296 58 T C 1.398 176.013 174.700 -0.141 0.000 0.968 58 T CA -0.657 61.312 62.100 -0.218 0.000 1.107 58 T CB 1.131 69.670 68.868 -0.550 0.000 0.916 58 T HN 0.747 nan 8.240 nan 0.000 0.517 59 R N 1.371 121.789 120.500 -0.137 0.000 2.178 59 R HA -0.244 4.097 4.340 0.001 0.000 0.257 59 R C 2.312 178.520 176.300 -0.153 0.000 1.163 59 R CA 1.946 57.966 56.100 -0.133 0.000 0.981 59 R CB -0.212 30.014 30.300 -0.124 0.000 0.878 59 R HN 0.815 nan 8.270 nan 0.000 0.454 60 Q N -0.682 119.018 119.800 -0.167 0.000 2.364 60 Q HA -0.096 4.245 4.340 0.001 0.000 0.207 60 Q C 1.219 177.152 176.000 -0.112 0.000 0.970 60 Q CA 1.600 57.320 55.803 -0.139 0.000 0.888 60 Q CB 0.275 28.928 28.738 -0.142 0.000 0.951 60 Q HN 0.480 nan 8.270 nan 0.000 0.469 61 T N 0.844 115.330 114.554 -0.114 0.000 2.821 61 T HA -0.084 4.267 4.350 0.001 0.000 0.267 61 T C 1.796 176.447 174.700 -0.081 0.000 1.046 61 T CA 0.704 62.746 62.100 -0.096 0.000 1.139 61 T CB -0.152 68.663 68.868 -0.087 0.000 0.871 61 T HN 0.278 nan 8.240 nan 0.000 0.454 62 L N 0.802 121.970 121.223 -0.091 0.000 2.353 62 L HA -0.027 4.314 4.340 0.001 0.000 0.220 62 L C 1.520 178.389 176.870 -0.002 0.000 1.133 62 L CA 0.460 55.250 54.840 -0.084 0.000 0.798 62 L CB -0.803 41.157 42.059 -0.164 0.000 0.922 62 L HN 0.370 nan 8.230 nan 0.000 0.445 63 c N -0.459 118.138 118.600 -0.004 0.000 2.305 63 c HA 0.105 4.676 4.570 0.001 0.000 0.361 63 c C 2.383 176.557 174.090 0.140 0.000 1.312 63 c CA -0.427 55.990 56.329 0.147 0.000 1.705 63 c CB -1.708 40.830 42.510 0.048 0.000 1.882 63 c HN 0.423 nan 8.230 nan 0.000 0.587 64 R N 1.308 121.846 120.500 0.064 0.000 2.080 64 R HA 0.004 4.344 4.340 0.001 0.000 0.222 64 R C 0.038 176.347 176.300 0.015 0.000 1.107 64 R CA 1.028 57.132 56.100 0.006 0.000 0.980 64 R CB 0.143 30.399 30.300 -0.073 0.000 0.879 64 R HN 0.362 nan 8.270 nan 0.000 0.439 65 D N 0.445 120.867 120.400 0.037 0.000 2.440 65 D HA 0.169 4.810 4.640 0.001 0.000 0.252 65 D C -2.160 174.070 176.300 -0.117 0.000 1.180 65 D CA -2.084 51.912 54.000 -0.006 0.000 0.894 65 D CB 2.039 42.882 40.800 0.072 0.000 1.111 65 D HN 0.083 nan 8.370 nan 0.000 0.544 66 P HA 0.078 nan 4.420 nan 0.000 0.256 66 P C 0.371 177.298 177.300 -0.621 0.000 1.335 66 P CA 0.186 62.623 63.100 -1.104 0.000 0.808 66 P CB 0.228 31.257 31.700 -1.119 0.000 1.305 67 K N -0.745 119.509 120.400 -0.244 0.000 2.374 67 K HA 0.122 4.443 4.320 0.001 0.000 0.202 67 K C 0.903 177.508 176.600 0.008 0.000 1.040 67 K CA 0.004 56.232 56.287 -0.099 0.000 1.085 67 K CB 0.585 33.046 32.500 -0.065 0.000 0.873 67 K HN 0.070 nan 8.250 nan 0.000 0.539 68 S N 0.506 116.236 115.700 0.051 0.000 2.580 68 S HA 0.026 4.497 4.470 0.001 0.000 0.274 68 S C 1.122 175.834 174.600 0.187 0.000 1.329 68 S CA -0.713 57.567 58.200 0.134 0.000 1.036 68 S CB 0.453 63.735 63.200 0.135 0.000 0.919 68 S HN 0.257 nan 8.310 nan 0.000 0.515 69 F N 4.297 124.290 119.950 0.072 0.000 2.085 69 F HA -0.187 4.341 4.527 0.001 0.000 0.299 69 F C 1.407 177.253 175.800 0.076 0.000 1.096 69 F CA 2.017 60.050 58.000 0.055 0.000 1.227 69 F CB -0.973 38.050 39.000 0.038 0.000 0.983 69 F HN 0.651 nan 8.300 nan 0.000 0.482 70 L N -1.112 119.942 121.223 -0.282 0.000 2.191 70 L HA -0.239 4.102 4.340 0.001 0.000 0.212 70 L C 2.306 179.016 176.870 -0.266 0.000 1.103 70 L CA 1.319 55.864 54.840 -0.490 0.000 0.769 70 L CB -1.133 40.733 42.059 -0.321 0.000 0.908 70 L HN 0.224 nan 8.230 nan 0.000 0.438 71 Y N 0.855 121.047 120.300 -0.180 0.000 2.384 71 Y HA -0.225 4.326 4.550 0.001 0.000 0.289 71 Y C 2.597 178.426 175.900 -0.118 0.000 1.152 71 Y CA 1.195 59.224 58.100 -0.119 0.000 1.258 71 Y CB -0.142 38.287 38.460 -0.052 0.000 0.979 71 Y HN 0.062 nan 8.280 nan 0.000 0.549 72 R N -0.784 119.661 120.500 -0.092 0.000 2.073 72 R HA -0.182 4.159 4.340 0.001 0.000 0.234 72 R C 1.972 178.139 176.300 -0.222 0.000 1.134 72 R CA 1.644 57.681 56.100 -0.105 0.000 0.952 72 R CB -0.747 29.557 30.300 0.007 0.000 0.850 72 R HN 0.314 nan 8.270 nan 0.000 0.433 73 L N 0.687 121.696 121.223 -0.357 0.000 2.012 73 L HA -0.249 4.092 4.340 0.001 0.000 0.210 73 L C 2.825 179.500 176.870 -0.325 0.000 1.073 73 L CA 1.626 56.205 54.840 -0.436 0.000 0.748 73 L CB -1.112 40.525 42.059 -0.704 0.000 0.891 73 L HN 0.342 nan 8.230 nan 0.000 0.431 74 c N -0.051 118.322 118.600 -0.379 0.000 2.403 74 c HA -0.201 4.370 4.570 0.001 0.000 0.279 74 c C 1.981 175.858 174.090 -0.356 0.000 1.269 74 c CA 0.818 56.911 56.329 -0.394 0.000 1.774 74 c CB -0.855 41.301 42.510 -0.590 0.000 1.993 74 c HN 0.562 nan 8.230 nan 0.000 0.496 75 Q N -0.452 119.133 119.800 -0.357 0.000 2.302 75 Q HA 0.412 4.753 4.340 0.001 0.000 0.332 75 Q C 0.835 176.767 176.000 -0.114 0.000 0.913 75 Q CA 0.544 56.206 55.803 -0.234 0.000 1.098 75 Q CB 0.229 28.824 28.738 -0.238 0.000 1.236 75 Q HN 0.707 nan 8.270 nan 0.000 0.436 76 A N 0.901 123.673 122.820 -0.080 0.000 2.798 76 A HA -0.212 4.108 4.320 0.001 0.000 0.282 76 A C 0.211 177.812 177.584 0.028 0.000 1.464 76 A CA 0.988 53.023 52.037 -0.003 0.000 0.844 76 A CB -1.466 17.529 19.000 -0.007 0.000 1.006 76 A HN 0.569 nan 8.150 nan 0.000 0.577 77 D N -0.488 119.927 120.400 0.025 0.000 2.472 77 D HA 0.180 4.821 4.640 0.001 0.000 0.248 77 D C -1.121 175.225 176.300 0.077 0.000 1.174 77 D CA -0.466 53.562 54.000 0.047 0.000 0.883 77 D CB 0.702 41.534 40.800 0.054 0.000 1.149 77 D HN 0.260 nan 8.370 nan 0.000 0.488 78 P HA -0.003 nan 4.420 nan 0.000 0.237 78 P C 0.512 177.850 177.300 0.064 0.000 1.178 78 P CA 0.417 63.550 63.100 0.055 0.000 0.766 78 P CB 0.387 32.110 31.700 0.038 0.000 0.876 79 D N -0.658 119.789 120.400 0.079 0.000 2.347 79 D HA 0.039 4.680 4.640 0.001 0.000 0.215 79 D C 1.547 177.914 176.300 0.112 0.000 0.976 79 D CA 0.711 54.761 54.000 0.084 0.000 0.884 79 D CB 0.157 41.008 40.800 0.086 0.000 0.915 79 D HN 0.278 nan 8.370 nan 0.000 0.526 80 L N 0.435 121.745 121.223 0.144 0.000 2.567 80 L HA 0.022 4.363 4.340 0.001 0.000 0.225 80 L C 0.821 177.758 176.870 0.111 0.000 1.119 80 L CA 0.232 55.189 54.840 0.195 0.000 0.871 80 L CB 0.137 42.395 42.059 0.332 0.000 1.036 80 L HN -0.269 nan 8.230 nan 0.000 0.459 81 D N -0.507 119.931 120.400 0.063 0.000 2.338 81 D HA -0.060 4.580 4.640 0.001 0.000 0.239 81 D C 1.654 177.959 176.300 0.009 0.000 1.095 81 D CA 0.556 54.562 54.000 0.010 0.000 0.888 81 D CB 0.203 41.009 40.800 0.010 0.000 0.899 81 D HN 0.269 nan 8.370 nan 0.000 0.525 82 S N -1.532 114.187 115.700 0.031 0.000 2.666 82 S HA 0.092 4.563 4.470 0.001 0.000 0.239 82 S C 0.468 175.092 174.600 0.041 0.000 1.031 82 S CA -0.548 57.669 58.200 0.029 0.000 1.015 82 S CB 0.496 63.715 63.200 0.031 0.000 0.981 82 S HN -0.144 nan 8.310 nan 0.000 0.547 83 D N 1.634 122.072 120.400 0.064 0.000 2.670 83 D HA 0.388 5.028 4.640 0.001 0.000 0.255 83 D C -0.385 175.955 176.300 0.066 0.000 1.286 83 D CA -0.021 54.033 54.000 0.091 0.000 0.830 83 D CB 0.499 41.393 40.800 0.157 0.000 1.065 83 D HN 0.398 nan 8.370 nan 0.000 0.486 84 K N 0.724 121.113 120.400 -0.018 0.000 2.328 84 K HA 0.259 4.580 4.320 0.001 0.000 0.246 84 K C 0.032 176.609 176.600 -0.039 0.000 0.955 84 K CA -0.823 55.403 56.287 -0.102 0.000 0.817 84 K CB 2.318 34.646 32.500 -0.287 0.000 1.208 84 K HN -0.100 nan 8.250 nan 0.000 0.432 85 D N 0.553 120.944 120.400 -0.015 0.000 3.161 85 D HA 0.035 4.675 4.640 0.001 0.000 0.224 85 D C 0.753 177.062 176.300 0.017 0.000 1.180 85 D CA 0.160 54.176 54.000 0.027 0.000 1.207 85 D CB -0.009 40.842 40.800 0.084 0.000 1.008 85 D HN 0.417 nan 8.370 nan 0.000 0.316 86 E N -0.797 119.425 120.200 0.037 0.000 2.175 86 E HA 0.052 4.402 4.350 0.001 0.000 0.195 86 E C 1.938 178.539 176.600 0.002 0.000 0.934 86 E CA 1.473 57.884 56.400 0.019 0.000 0.870 86 E CB -0.316 29.401 29.700 0.029 0.000 0.838 86 E HN 0.498 nan 8.360 nan 0.000 0.474 87 T N -1.649 112.909 114.554 0.007 0.000 3.077 87 T HA 0.083 4.434 4.350 0.001 0.000 0.269 87 T C 1.464 176.144 174.700 -0.035 0.000 1.146 87 T CA 0.678 62.753 62.100 -0.042 0.000 1.091 87 T CB -0.390 68.395 68.868 -0.140 0.000 0.892 87 T HN 0.345 nan 8.240 nan 0.000 0.533 88 G N 1.119 109.902 108.800 -0.028 0.000 2.160 88 G HA2 -0.029 3.932 3.960 0.001 0.000 0.251 88 G HA3 -0.029 3.932 3.960 0.001 0.000 0.251 88 G C 0.178 175.033 174.900 -0.075 0.000 1.008 88 G CA -0.137 44.921 45.100 -0.071 0.000 0.724 88 G HN 1.108 nan 8.290 nan 0.000 0.514 89 A N -0.740 122.094 122.820 0.023 0.000 2.322 89 A HA 0.742 5.063 4.320 0.001 0.000 0.269 89 A C -0.032 177.576 177.584 0.040 0.000 1.094 89 A CA -0.422 51.701 52.037 0.144 0.000 0.807 89 A CB 0.552 19.784 19.000 0.387 0.000 1.047 89 A HN 0.587 nan 8.150 nan 0.000 0.487 90 Y N 0.388 120.769 120.300 0.135 0.000 2.310 90 Y HA 0.429 4.980 4.550 0.001 0.000 0.326 90 Y C 0.104 176.071 175.900 0.112 0.000 1.151 90 Y CA -0.128 58.036 58.100 0.107 0.000 1.195 90 Y CB 0.992 39.494 38.460 0.071 0.000 1.210 90 Y HN 0.443 nan 8.280 nan 0.000 0.483 91 L N 4.192 125.561 121.223 0.242 0.000 2.375 91 L HA 0.535 4.875 4.340 0.001 0.000 0.268 91 L C -0.461 176.518 176.870 0.183 0.000 1.058 91 L CA -0.522 54.412 54.840 0.158 0.000 0.803 91 L CB 0.934 43.056 42.059 0.105 0.000 1.212 91 L HN 0.491 nan 8.230 nan 0.000 0.451 92 I N 1.183 121.813 120.570 0.100 0.000 2.622 92 I HA 0.076 4.246 4.170 0.001 0.000 0.283 92 I C -1.003 175.097 176.117 -0.029 0.000 1.202 92 I CA -0.416 60.943 61.300 0.098 0.000 1.075 92 I CB 1.912 39.982 38.000 0.117 0.000 1.274 92 I HN 0.496 nan 8.210 nan 0.000 0.450 93 D N 7.336 127.696 120.400 -0.066 0.000 2.600 93 D HA 0.165 4.806 4.640 0.001 0.000 0.226 93 D C -0.181 175.955 176.300 -0.273 0.000 1.119 93 D CA 0.340 54.260 54.000 -0.132 0.000 1.051 93 D CB 0.167 40.903 40.800 -0.107 0.000 1.106 93 D HN 0.289 nan 8.370 nan 0.000 0.491 94 R N 0.717 121.068 120.500 -0.247 0.000 2.795 94 R HA 0.230 4.571 4.340 0.001 0.000 0.268 94 R C -1.006 175.218 176.300 -0.126 0.000 1.041 94 R CA -0.818 55.096 56.100 -0.310 0.000 0.927 94 R CB 0.296 30.292 30.300 -0.506 0.000 1.235 94 R HN 0.062 nan 8.270 nan 0.000 0.463 95 D N 2.569 122.939 120.400 -0.050 0.000 2.374 95 D HA 0.201 4.842 4.640 0.001 0.000 0.240 95 D C -1.383 175.028 176.300 0.184 0.000 1.229 95 D CA -1.981 52.075 54.000 0.093 0.000 0.895 95 D CB 1.021 41.941 40.800 0.200 0.000 1.046 95 D HN 0.020 nan 8.370 nan 0.000 0.498 96 P HA -0.182 nan 4.420 nan 0.000 0.217 96 P C 1.456 178.973 177.300 0.361 0.000 1.151 96 P CA 1.022 64.301 63.100 0.298 0.000 0.849 96 P CB 0.191 32.095 31.700 0.340 0.000 0.787 97 T N -1.521 113.162 114.554 0.214 0.000 2.652 97 T HA -0.183 4.168 4.350 0.001 0.000 0.267 97 T C 1.630 176.353 174.700 0.038 0.000 1.039 97 T CA 1.432 63.573 62.100 0.069 0.000 1.153 97 T CB -0.815 67.978 68.868 -0.124 0.000 0.863 97 T HN 0.085 nan 8.240 nan 0.000 0.428 98 Y N -0.309 120.095 120.300 0.174 0.000 2.395 98 Y HA 0.133 4.684 4.550 0.002 0.000 0.293 98 Y C 1.956 177.989 175.900 0.221 0.000 1.123 98 Y CA 0.556 58.752 58.100 0.160 0.000 1.227 98 Y CB -0.366 38.164 38.460 0.118 0.000 1.012 98 Y HN 0.295 nan 8.280 nan 0.000 0.552 99 F N 0.471 120.550 119.950 0.215 0.000 2.154 99 F HA -0.243 4.284 4.527 0.001 0.000 0.301 99 F C 2.251 178.100 175.800 0.082 0.000 1.087 99 F CA 1.121 59.189 58.000 0.113 0.000 1.274 99 F CB -0.440 38.491 39.000 -0.115 0.000 1.009 99 F HN 0.063 nan 8.300 nan 0.000 0.485 100 G N 0.878 109.680 108.800 0.004 0.000 2.679 100 G HA2 -0.296 3.664 3.960 0.001 0.000 0.217 100 G HA3 -0.296 3.664 3.960 0.001 0.000 0.217 100 G C -0.716 174.134 174.900 -0.083 0.000 1.267 100 G CA 1.222 46.310 45.100 -0.019 0.000 0.799 100 G HN 0.274 nan 8.290 nan 0.000 0.606 101 P HA -0.181 nan 4.420 nan 0.000 0.222 101 P C 2.196 179.530 177.300 0.058 0.000 1.157 101 P CA 1.519 64.659 63.100 0.066 0.000 0.905 101 P CB -0.321 31.442 31.700 0.106 0.000 0.792 102 V N -0.749 119.187 119.914 0.037 0.000 2.219 102 V HA -0.247 3.873 4.120 0.001 0.000 0.248 102 V C 2.425 178.484 176.094 -0.060 0.000 1.053 102 V CA 2.128 64.463 62.300 0.058 0.000 1.009 102 V CB -1.261 30.665 31.823 0.171 0.000 0.636 102 V HN 0.040 nan 8.190 nan 0.000 0.445 103 L N 0.438 121.427 121.223 -0.390 0.000 2.079 103 L HA -0.195 4.146 4.340 0.001 0.000 0.210 103 L C 2.003 178.736 176.870 -0.229 0.000 1.081 103 L CA 2.150 56.750 54.840 -0.400 0.000 0.752 103 L CB -1.384 40.256 42.059 -0.698 0.000 0.896 103 L HN 0.420 nan 8.230 nan 0.000 0.433 104 N N -1.764 116.826 118.700 -0.184 0.000 2.043 104 N HA -0.301 4.440 4.740 0.001 0.000 0.193 104 N C 1.907 177.195 175.510 -0.370 0.000 1.037 104 N CA 1.541 54.439 53.050 -0.254 0.000 0.851 104 N CB -0.408 38.053 38.487 -0.044 0.000 1.027 104 N HN 0.473 nan 8.380 nan 0.000 0.422 105 Y N 2.292 122.502 120.300 -0.151 0.000 2.102 105 Y HA -0.244 4.307 4.550 0.001 0.000 0.280 105 Y C 2.006 177.850 175.900 -0.093 0.000 1.178 105 Y CA 1.490 59.564 58.100 -0.044 0.000 1.146 105 Y CB -0.576 37.896 38.460 0.020 0.000 0.968 105 Y HN 0.055 nan 8.280 nan 0.000 0.504 106 L N -0.162 120.900 121.223 -0.268 0.000 2.042 106 L HA -0.275 4.066 4.340 0.001 0.000 0.210 106 L C 2.670 179.340 176.870 -0.334 0.000 1.076 106 L CA 1.861 56.509 54.840 -0.320 0.000 0.749 106 L CB -0.674 41.310 42.059 -0.124 0.000 0.893 106 L HN 0.192 nan 8.230 nan 0.000 0.432 107 R N -0.816 119.469 120.500 -0.359 0.000 2.105 107 R HA -0.150 4.191 4.340 0.001 0.000 0.239 107 R C 1.441 177.575 176.300 -0.276 0.000 1.135 107 R CA 1.717 57.612 56.100 -0.341 0.000 0.967 107 R CB -0.110 29.954 30.300 -0.393 0.000 0.861 107 R HN 0.703 nan 8.270 nan 0.000 0.442 108 H N -4.675 114.310 119.070 -0.141 0.000 3.566 108 H HA 0.227 4.783 4.556 0.001 0.000 0.259 108 H C 0.476 175.722 175.328 -0.137 0.000 1.184 108 H CA 0.092 56.074 56.048 -0.110 0.000 1.107 108 H CB 0.562 30.294 29.762 -0.050 0.000 1.726 108 H HN 0.227 nan 8.280 nan 0.000 0.743 109 G N 2.152 110.900 108.800 -0.087 0.000 2.314 109 G HA2 -0.238 3.723 3.960 0.001 0.000 0.292 109 G HA3 -0.238 3.723 3.960 0.001 0.000 0.292 109 G C -0.425 174.603 174.900 0.213 0.000 1.059 109 G CA 0.384 45.404 45.100 -0.133 0.000 0.982 109 G HN 0.373 nan 8.290 nan 0.000 0.505 110 K N -1.141 119.506 120.400 0.412 0.000 2.508 110 K HA 0.597 4.918 4.320 0.001 0.000 0.260 110 K C -0.857 175.949 176.600 0.343 0.000 0.949 110 K CA -1.240 55.217 56.287 0.283 0.000 0.834 110 K CB 2.243 34.740 32.500 -0.005 0.000 1.365 110 K HN 0.171 nan 8.250 nan 0.000 0.437 111 L N 2.403 123.744 121.223 0.197 0.000 2.255 111 L HA 0.305 4.646 4.340 0.001 0.000 0.289 111 L C -0.833 176.108 176.870 0.118 0.000 1.046 111 L CA -0.543 54.386 54.840 0.149 0.000 0.816 111 L CB 0.946 43.053 42.059 0.080 0.000 1.197 111 L HN 0.360 nan 8.230 nan 0.000 0.427 112 V N 3.992 123.989 119.914 0.139 0.000 2.376 112 V HA 0.662 4.783 4.120 0.001 0.000 0.287 112 V C -0.380 175.765 176.094 0.086 0.000 1.015 112 V CA -0.661 61.702 62.300 0.104 0.000 0.834 112 V CB 1.103 33.002 31.823 0.126 0.000 1.001 112 V HN 0.571 nan 8.190 nan 0.000 0.428 113 I N 3.425 124.034 120.570 0.065 0.000 2.468 113 I HA 0.486 4.657 4.170 0.001 0.000 0.285 113 I C 0.190 176.331 176.117 0.040 0.000 1.039 113 I CA -0.746 60.589 61.300 0.058 0.000 1.074 113 I CB 1.495 39.534 38.000 0.066 0.000 1.228 113 I HN 0.551 nan 8.210 nan 0.000 0.436 114 N N 5.365 124.083 118.700 0.029 0.000 2.273 114 N HA 0.013 4.754 4.740 0.001 0.000 0.227 114 N C 0.498 176.019 175.510 0.019 0.000 1.292 114 N CA 0.112 53.172 53.050 0.017 0.000 0.875 114 N CB 1.075 39.564 38.487 0.004 0.000 1.105 114 N HN 0.631 nan 8.380 nan 0.000 0.434 115 K N 0.070 120.479 120.400 0.015 0.000 2.432 115 K HA -0.077 4.244 4.320 0.001 0.000 0.196 115 K C 1.168 177.779 176.600 0.018 0.000 1.038 115 K CA 0.710 57.007 56.287 0.018 0.000 0.986 115 K CB 0.106 32.614 32.500 0.014 0.000 0.782 115 K HN 0.602 nan 8.250 nan 0.000 0.485 116 D N 0.269 120.676 120.400 0.010 0.000 2.355 116 D HA -0.059 4.581 4.640 0.001 0.000 0.206 116 D C 0.479 176.785 176.300 0.010 0.000 1.010 116 D CA -0.110 53.895 54.000 0.009 0.000 0.875 116 D CB 0.214 41.014 40.800 -0.001 0.000 0.966 116 D HN -0.059 nan 8.370 nan 0.000 0.512 117 L N 1.738 122.959 121.223 -0.004 0.000 2.485 117 L HA 0.227 4.568 4.340 0.001 0.000 0.275 117 L C 0.359 177.299 176.870 0.117 0.000 1.207 117 L CA 0.030 54.865 54.840 -0.008 0.000 0.855 117 L CB 0.964 42.990 42.059 -0.054 0.000 1.114 117 L HN 0.083 nan 8.230 nan 0.000 0.485 118 A N 4.070 127.051 122.820 0.269 0.000 2.279 118 A HA 0.347 4.668 4.320 0.001 0.000 0.306 118 A C 1.068 178.803 177.584 0.252 0.000 1.300 118 A CA -0.604 51.582 52.037 0.250 0.000 0.925 118 A CB 0.037 19.179 19.000 0.238 0.000 1.152 118 A HN 0.809 nan 8.150 nan 0.000 0.544 119 E N 2.721 123.004 120.200 0.139 0.000 2.209 119 E HA -0.258 4.093 4.350 0.001 0.000 0.196 119 E C 0.607 177.236 176.600 0.048 0.000 0.993 119 E CA 1.678 58.140 56.400 0.103 0.000 0.819 119 E CB -0.136 29.603 29.700 0.065 0.000 0.745 119 E HN 0.812 nan 8.360 nan 0.000 0.477 120 E N 0.949 121.154 120.200 0.010 0.000 2.150 120 E HA -0.039 4.311 4.350 0.001 0.000 0.193 120 E C 2.138 178.651 176.600 -0.144 0.000 0.985 120 E CA 1.246 57.618 56.400 -0.048 0.000 0.814 120 E CB -0.514 29.160 29.700 -0.044 0.000 0.752 120 E HN 0.482 nan 8.360 nan 0.000 0.466 121 G N -0.131 108.490 108.800 -0.298 0.000 2.534 121 G HA2 -0.142 3.819 3.960 0.001 0.000 0.217 121 G HA3 -0.142 3.819 3.960 0.001 0.000 0.217 121 G C 1.541 176.140 174.900 -0.502 0.000 1.128 121 G CA 0.276 44.924 45.100 -0.753 0.000 0.784 121 G HN 0.164 nan 8.290 nan 0.000 0.542 122 V N 0.085 119.947 119.914 -0.086 0.000 2.649 122 V HA 0.011 4.132 4.120 0.001 0.000 0.248 122 V C 2.522 178.644 176.094 0.046 0.000 1.054 122 V CA 0.969 63.333 62.300 0.106 0.000 1.073 122 V CB 0.170 32.097 31.823 0.173 0.000 0.699 122 V HN 0.347 nan 8.190 nan 0.000 0.463 123 L N 0.054 121.274 121.223 -0.006 0.000 1.988 123 L HA -0.072 4.269 4.340 0.001 0.000 0.207 123 L C 2.473 179.338 176.870 -0.009 0.000 1.071 123 L CA 1.942 56.779 54.840 -0.005 0.000 0.744 123 L CB -0.930 41.118 42.059 -0.018 0.000 0.893 123 L HN 0.232 nan 8.230 nan 0.000 0.433 124 E N -0.084 120.082 120.200 -0.057 0.000 2.187 124 E HA -0.245 4.106 4.350 0.001 0.000 0.199 124 E C 1.997 178.578 176.600 -0.032 0.000 1.004 124 E CA 1.360 57.722 56.400 -0.063 0.000 0.813 124 E CB -0.028 29.592 29.700 -0.132 0.000 0.736 124 E HN 0.595 nan 8.360 nan 0.000 0.468 125 E N -0.251 119.945 120.200 -0.006 0.000 2.170 125 E HA -0.005 4.346 4.350 0.001 0.000 0.191 125 E C 1.995 178.720 176.600 0.209 0.000 0.981 125 E CA 0.674 57.115 56.400 0.069 0.000 0.830 125 E CB -0.093 29.723 29.700 0.192 0.000 0.775 125 E HN 0.185 nan 8.360 nan 0.000 0.470 126 A N 1.614 124.539 122.820 0.176 0.000 1.902 126 A HA -0.217 4.104 4.320 0.001 0.000 0.217 126 A C 2.030 179.700 177.584 0.143 0.000 1.181 126 A CA 1.558 53.700 52.037 0.174 0.000 0.623 126 A CB -0.381 18.665 19.000 0.076 0.000 0.818 126 A HN 0.183 nan 8.150 nan 0.000 0.443 127 E N -1.398 118.855 120.200 0.089 0.000 2.028 127 E HA -0.129 4.222 4.350 0.001 0.000 0.191 127 E C 1.785 178.420 176.600 0.058 0.000 0.988 127 E CA 1.196 57.630 56.400 0.057 0.000 0.799 127 E CB -0.309 29.409 29.700 0.029 0.000 0.755 127 E HN 0.656 nan 8.360 nan 0.000 0.447 128 F N 0.568 120.459 119.950 -0.098 0.000 2.091 128 F HA -0.286 4.242 4.527 0.002 0.000 0.299 128 F C 1.807 177.534 175.800 -0.122 0.000 1.103 128 F CA 1.675 59.560 58.000 -0.191 0.000 1.228 128 F CB -0.247 38.533 39.000 -0.366 0.000 0.984 128 F HN 0.051 nan 8.300 nan 0.000 0.477 129 Y N -0.417 120.017 120.300 0.223 0.000 2.457 129 Y HA -0.052 4.498 4.550 0.001 0.000 0.292 129 Y C 0.891 176.850 175.900 0.099 0.000 1.125 129 Y CA 0.692 58.916 58.100 0.206 0.000 1.254 129 Y CB -0.150 38.488 38.460 0.295 0.000 1.012 129 Y HN 0.090 nan 8.280 nan 0.000 0.555 130 N N 1.009 119.822 118.700 0.188 0.000 2.556 130 N HA -0.195 4.546 4.740 0.001 0.000 0.276 130 N C -1.453 174.131 175.510 0.123 0.000 1.259 130 N CA 0.409 53.521 53.050 0.103 0.000 0.654 130 N CB -1.283 37.233 38.487 0.047 0.000 0.889 130 N HN 0.382 nan 8.380 nan 0.000 0.547 131 I N 2.633 123.271 120.570 0.113 0.000 2.495 131 I HA 0.124 4.295 4.170 0.001 0.000 0.277 131 I C 1.572 177.713 176.117 0.041 0.000 1.045 131 I CA -0.551 60.809 61.300 0.099 0.000 1.135 131 I CB 1.346 39.427 38.000 0.135 0.000 1.241 131 I HN 0.192 nan 8.210 nan 0.000 0.469 132 T N 1.641 116.215 114.554 0.034 0.000 2.746 132 T HA -0.148 4.203 4.350 0.001 0.000 0.267 132 T C 1.997 176.697 174.700 0.000 0.000 1.039 132 T CA 1.881 63.988 62.100 0.012 0.000 1.142 132 T CB 0.072 68.946 68.868 0.009 0.000 0.866 132 T HN 0.554 nan 8.240 nan 0.000 0.444 133 S N 1.451 117.163 115.700 0.020 0.000 2.351 133 S HA -0.075 4.396 4.470 0.001 0.000 0.220 133 S C 1.937 176.478 174.600 -0.099 0.000 1.035 133 S CA 0.890 59.100 58.200 0.017 0.000 1.031 133 S CB -0.636 62.647 63.200 0.139 0.000 0.928 133 S HN 0.266 nan 8.310 nan 0.000 0.433 134 L N 2.266 123.328 121.223 -0.269 0.000 1.990 134 L HA -0.052 4.289 4.340 0.001 0.000 0.213 134 L C 1.987 178.731 176.870 -0.211 0.000 1.072 134 L CA 1.621 56.167 54.840 -0.490 0.000 0.755 134 L CB -0.987 40.698 42.059 -0.624 0.000 0.889 134 L HN 0.322 nan 8.230 nan 0.000 0.432 135 I N -0.522 119.981 120.570 -0.111 0.000 2.315 135 I HA -0.328 3.843 4.170 0.001 0.000 0.251 135 I C 2.568 178.658 176.117 -0.045 0.000 1.125 135 I CA 1.151 62.419 61.300 -0.053 0.000 1.392 135 I CB -0.511 37.478 38.000 -0.019 0.000 1.065 135 I HN 0.332 nan 8.210 nan 0.000 0.424 136 K N 1.188 121.561 120.400 -0.046 0.000 2.032 136 K HA -0.158 4.162 4.320 0.001 0.000 0.209 136 K C 2.069 178.650 176.600 -0.032 0.000 1.048 136 K CA 1.698 57.967 56.287 -0.030 0.000 0.927 136 K CB -0.375 32.113 32.500 -0.021 0.000 0.712 136 K HN 0.329 nan 8.250 nan 0.000 0.441 137 L N 0.370 121.561 121.223 -0.053 0.000 2.109 137 L HA -0.142 4.198 4.340 0.001 0.000 0.207 137 L C 2.433 179.284 176.870 -0.031 0.000 1.086 137 L CA 0.503 55.318 54.840 -0.041 0.000 0.760 137 L CB -0.412 41.612 42.059 -0.059 0.000 0.910 137 L HN -0.113 nan 8.230 nan 0.000 0.437 138 V N 0.015 119.904 119.914 -0.042 0.000 2.261 138 V HA -0.294 3.826 4.120 0.001 0.000 0.246 138 V C 2.343 178.433 176.094 -0.006 0.000 1.047 138 V CA 1.813 64.103 62.300 -0.016 0.000 1.015 138 V CB -0.574 31.242 31.823 -0.012 0.000 0.642 138 V HN 0.413 nan 8.190 nan 0.000 0.446 139 K N -0.350 120.043 120.400 -0.011 0.000 2.365 139 K HA -0.108 4.213 4.320 0.001 0.000 0.199 139 K C 1.740 178.338 176.600 -0.004 0.000 1.045 139 K CA 0.888 57.171 56.287 -0.006 0.000 0.962 139 K CB -0.183 32.311 32.500 -0.009 0.000 0.759 139 K HN 0.530 nan 8.250 nan 0.000 0.469 140 D N 1.179 121.577 120.400 -0.004 0.000 2.077 140 D HA -0.136 4.505 4.640 0.001 0.000 0.196 140 D C 1.796 178.098 176.300 0.004 0.000 0.986 140 D CA 0.983 54.983 54.000 -0.000 0.000 0.829 140 D CB 0.111 40.911 40.800 0.000 0.000 0.983 140 D HN 0.004 nan 8.370 nan 0.000 0.453 141 K N 0.815 121.219 120.400 0.006 0.000 2.052 141 K HA -0.173 4.148 4.320 0.001 0.000 0.215 141 K C 2.323 178.930 176.600 0.012 0.000 1.053 141 K CA 0.813 57.107 56.287 0.012 0.000 0.934 141 K CB -0.602 31.909 32.500 0.018 0.000 0.717 141 K HN 0.261 nan 8.250 nan 0.000 0.450 142 I N 0.387 120.963 120.570 0.010 0.000 2.264 142 I HA -0.308 3.863 4.170 0.001 0.000 0.248 142 I C 2.503 178.624 176.117 0.007 0.000 1.111 142 I CA 1.265 62.571 61.300 0.010 0.000 1.382 142 I CB -0.256 37.748 38.000 0.006 0.000 1.060 142 I HN 0.233 nan 8.210 nan 0.000 0.418 143 R N 0.486 120.989 120.500 0.005 0.000 2.057 143 R HA -0.157 4.184 4.340 0.001 0.000 0.229 143 R C 2.263 178.566 176.300 0.005 0.000 1.136 143 R CA 1.162 57.264 56.100 0.004 0.000 0.952 143 R CB -0.451 29.850 30.300 0.002 0.000 0.848 143 R HN 0.346 nan 8.270 nan 0.000 0.430 144 E N 1.687 121.891 120.200 0.006 0.000 2.208 144 E HA -0.294 4.057 4.350 0.001 0.000 0.202 144 E C 1.639 178.244 176.600 0.008 0.000 1.014 144 E CA 2.099 58.504 56.400 0.007 0.000 0.819 144 E CB 0.098 29.803 29.700 0.009 0.000 0.735 144 E HN 0.266 nan 8.360 nan 0.000 0.469 145 R N -0.176 120.330 120.500 0.010 0.000 2.265 145 R HA 0.114 4.455 4.340 0.001 0.000 0.194 145 R C 1.397 177.702 176.300 0.009 0.000 0.931 145 R CA 1.074 57.180 56.100 0.011 0.000 1.032 145 R CB -0.261 30.048 30.300 0.014 0.000 0.980 145 R HN 0.013 nan 8.270 nan 0.000 0.497 146 D N 0.474 120.878 120.400 0.007 0.000 2.317 146 D HA 0.033 4.674 4.640 0.001 0.000 0.211 146 D C 1.073 177.375 176.300 0.004 0.000 0.966 146 D CA 0.996 54.999 54.000 0.005 0.000 0.876 146 D CB 0.236 41.039 40.800 0.004 0.000 0.927 146 D HN 0.259 nan 8.370 nan 0.000 0.519 147 S N 0.646 116.349 115.700 0.003 0.000 2.348 147 S HA -0.103 4.367 4.470 0.001 0.000 0.219 147 S C 1.816 176.417 174.600 0.002 0.000 1.033 147 S CA 0.461 58.663 58.200 0.002 0.000 0.974 147 S CB -0.001 63.200 63.200 0.002 0.000 0.868 147 S HN 0.149 nan 8.310 nan 0.000 0.459 148 K N 1.246 121.648 120.400 0.004 0.000 2.144 148 K HA -0.228 4.093 4.320 0.001 0.000 0.209 148 K C 2.125 178.728 176.600 0.004 0.000 1.047 148 K CA 2.103 58.393 56.287 0.005 0.000 0.927 148 K CB -0.751 31.753 32.500 0.007 0.000 0.716 148 K HN 0.637 nan 8.250 nan 0.000 0.454 149 T N -0.965 113.591 114.554 0.004 0.000 2.851 149 T HA -0.062 4.289 4.350 0.001 0.000 0.262 149 T C 1.313 176.013 174.700 0.000 0.000 1.043 149 T CA 0.666 62.767 62.100 0.003 0.000 1.140 149 T CB -0.536 68.334 68.868 0.004 0.000 0.872 149 T HN 0.303 nan 8.240 nan 0.000 0.446 150 S N 2.572 118.272 115.700 -0.000 0.000 2.537 150 S HA 0.344 4.815 4.470 0.001 0.000 0.286 150 S C -0.293 174.304 174.600 -0.005 0.000 1.299 150 S CA -0.779 57.420 58.200 -0.002 0.000 1.067 150 S CB 0.049 63.248 63.200 -0.002 0.000 0.864 150 S HN 0.940 nan 8.310 nan 0.000 0.494 151 Q N 0.342 120.137 119.800 -0.007 0.000 2.791 151 Q HA 0.466 4.807 4.340 0.001 0.000 0.280 151 Q C -2.258 173.732 176.000 -0.016 0.000 0.928 151 Q CA -1.177 54.618 55.803 -0.012 0.000 0.819 151 Q CB 0.788 29.518 28.738 -0.013 0.000 1.552 151 Q HN 0.502 nan 8.270 nan 0.000 0.410 152 V N 2.526 122.426 119.914 -0.024 0.000 2.394 152 V HA 0.587 4.708 4.120 0.001 0.000 0.282 152 V C -1.958 174.105 176.094 -0.051 0.000 1.031 152 V CA -1.273 61.006 62.300 -0.034 0.000 0.881 152 V CB 0.862 32.664 31.823 -0.034 0.000 0.982 152 V HN 0.735 nan 8.190 nan 0.000 0.451 153 P HA 0.366 nan 4.420 nan 0.000 0.281 153 P C -0.271 176.939 177.300 -0.151 0.000 1.249 153 P CA -0.180 62.877 63.100 -0.072 0.000 0.810 153 P CB 1.399 33.072 31.700 -0.046 0.000 1.008 154 V N -1.486 118.350 119.914 -0.130 0.000 5.695 154 V HA -0.230 3.891 4.120 0.001 0.000 0.267 154 V C 0.019 175.863 176.094 -0.417 0.000 0.705 154 V CA 0.392 62.571 62.300 -0.202 0.000 0.971 154 V CB -2.261 29.491 31.823 -0.118 0.000 1.119 154 V HN 0.634 nan 8.190 nan 0.000 0.429 155 K N 3.948 124.218 120.400 -0.216 0.000 2.034 155 K HA 0.203 4.524 4.320 0.001 0.000 0.225 155 K C 0.566 177.081 176.600 -0.143 0.000 1.190 155 K CA 0.070 56.254 56.287 -0.171 0.000 1.152 155 K CB -0.247 32.203 32.500 -0.082 0.000 1.300 155 K HN 0.902 nan 8.250 nan 0.000 0.268 156 H N 0.093 119.103 119.070 -0.100 0.000 2.897 156 H HA 0.060 4.617 4.556 0.001 0.000 0.347 156 H C 0.441 175.542 175.328 -0.379 0.000 1.068 156 H CA -0.757 55.115 56.048 -0.293 0.000 1.426 156 H CB 0.578 30.118 29.762 -0.370 0.000 1.410 156 H HN 0.242 nan 8.280 nan 0.000 0.597 157 V N 1.313 121.008 119.914 -0.366 0.000 2.581 157 V HA 0.454 4.574 4.120 0.001 0.000 0.303 157 V C -0.908 174.935 176.094 -0.419 0.000 1.041 157 V CA -0.983 61.159 62.300 -0.264 0.000 0.907 157 V CB 0.955 32.703 31.823 -0.125 0.000 0.994 157 V HN 0.563 nan 8.190 nan 0.000 0.442 158 Y N 2.630 123.002 120.300 0.120 0.000 2.524 158 Y HA 0.883 5.433 4.550 0.001 0.000 0.344 158 Y C 0.385 176.420 175.900 0.225 0.000 1.012 158 Y CA -0.955 57.243 58.100 0.164 0.000 1.068 158 Y CB 2.186 40.699 38.460 0.088 0.000 1.249 158 Y HN 0.530 nan 8.280 nan 0.000 0.468 159 R N 1.077 121.800 120.500 0.372 0.000 2.604 159 R HA 0.519 4.860 4.340 0.001 0.000 0.281 159 R C -1.924 174.449 176.300 0.121 0.000 1.020 159 R CA -0.975 55.249 56.100 0.208 0.000 0.899 159 R CB 2.339 32.700 30.300 0.103 0.000 1.205 159 R HN 0.491 nan 8.270 nan 0.000 0.450 160 V N 5.222 125.179 119.914 0.071 0.000 2.304 160 V HA 0.342 4.463 4.120 0.001 0.000 0.269 160 V C 0.357 176.463 176.094 0.021 0.000 1.036 160 V CA -0.550 61.777 62.300 0.044 0.000 0.840 160 V CB 1.006 32.851 31.823 0.036 0.000 1.036 160 V HN 0.477 nan 8.190 nan 0.000 0.466 161 L N 4.624 125.857 121.223 0.017 0.000 2.350 161 L HA 0.543 4.884 4.340 0.001 0.000 0.275 161 L C 0.160 177.052 176.870 0.036 0.000 1.099 161 L CA 0.095 54.938 54.840 0.005 0.000 0.808 161 L CB 1.024 43.078 42.059 -0.009 0.000 1.149 161 L HN 0.591 nan 8.230 nan 0.000 0.442 162 Q N 3.156 122.974 119.800 0.031 0.000 2.347 162 Q HA 0.643 4.984 4.340 0.001 0.000 0.271 162 Q C -1.492 174.538 176.000 0.049 0.000 1.064 162 Q CA -0.604 55.232 55.803 0.055 0.000 0.800 162 Q CB 2.525 31.288 28.738 0.041 0.000 1.304 162 Q HN 0.916 nan 8.270 nan 0.000 0.438 163 C N 0.519 119.868 119.300 0.081 0.000 3.306 163 C HA 0.544 5.004 4.460 0.001 0.000 0.335 163 C C -0.574 174.475 174.990 0.098 0.000 1.382 163 C CA -0.923 58.127 59.018 0.053 0.000 1.254 163 C CB 1.250 28.992 27.740 0.003 0.000 1.555 163 C HN 0.932 nan 8.230 nan 0.000 0.463 164 Q N 0.725 120.563 119.800 0.062 0.000 2.316 164 Q HA 0.291 4.631 4.340 0.001 0.000 0.215 164 Q C 1.369 177.364 176.000 -0.008 0.000 1.020 164 Q CA 0.178 56.037 55.803 0.093 0.000 0.970 164 Q CB 1.085 29.863 28.738 0.066 0.000 1.187 164 Q HN 0.874 nan 8.270 nan 0.000 0.546 165 E N 0.560 120.773 120.200 0.021 0.000 2.028 165 E HA -0.284 4.067 4.350 0.001 0.000 0.191 165 E C 1.326 177.854 176.600 -0.121 0.000 0.988 165 E CA 1.694 58.001 56.400 -0.155 0.000 0.799 165 E CB -0.287 29.440 29.700 0.046 0.000 0.755 165 E HN 0.739 nan 8.360 nan 0.000 0.447 166 E N 1.729 121.906 120.200 -0.037 0.000 2.352 166 E HA -0.264 4.087 4.350 0.001 0.000 0.203 166 E C 1.382 177.953 176.600 -0.049 0.000 1.024 166 E CA 1.668 58.050 56.400 -0.030 0.000 0.842 166 E CB -0.371 29.326 29.700 -0.004 0.000 0.753 166 E HN 0.727 nan 8.360 nan 0.000 0.508 167 E N 0.155 120.314 120.200 -0.067 0.000 2.812 167 E HA 0.111 4.462 4.350 0.001 0.000 0.211 167 E C 1.310 177.846 176.600 -0.107 0.000 0.986 167 E CA -0.281 56.077 56.400 -0.069 0.000 1.119 167 E CB 0.195 29.868 29.700 -0.045 0.000 1.046 167 E HN 0.224 nan 8.360 nan 0.000 0.474 168 L N 1.542 122.660 121.223 -0.175 0.000 2.023 168 L HA -0.088 4.253 4.340 0.001 0.000 0.205 168 L C 2.106 178.879 176.870 -0.161 0.000 1.073 168 L CA 2.386 57.080 54.840 -0.243 0.000 0.745 168 L CB -0.559 41.220 42.059 -0.468 0.000 0.900 168 L HN 0.131 nan 8.230 nan 0.000 0.435 169 T N -0.969 113.503 114.554 -0.137 0.000 2.665 169 T HA -0.338 4.013 4.350 0.001 0.000 0.268 169 T C 1.717 176.370 174.700 -0.079 0.000 1.035 169 T CA 1.877 63.916 62.100 -0.101 0.000 1.151 169 T CB -0.467 68.353 68.868 -0.080 0.000 0.862 169 T HN 0.495 nan 8.240 nan 0.000 0.438 170 Q N 0.477 120.236 119.800 -0.069 0.000 1.975 170 Q HA -0.170 4.171 4.340 0.001 0.000 0.205 170 Q C 2.427 178.397 176.000 -0.049 0.000 0.990 170 Q CA 1.646 57.418 55.803 -0.052 0.000 0.845 170 Q CB -0.317 28.393 28.738 -0.046 0.000 0.913 170 Q HN 0.466 nan 8.270 nan 0.000 0.420 171 M N 0.167 119.734 119.600 -0.055 0.000 2.143 171 M HA -0.182 4.299 4.480 0.001 0.000 0.258 171 M C 1.814 178.097 176.300 -0.027 0.000 1.071 171 M CA 1.498 56.773 55.300 -0.042 0.000 1.088 171 M CB -0.085 32.490 32.600 -0.042 0.000 1.360 171 M HN 0.247 nan 8.290 nan 0.000 0.404 172 V N 0.142 120.035 119.914 -0.036 0.000 2.407 172 V HA -0.172 3.949 4.120 0.001 0.000 0.245 172 V C 2.366 178.444 176.094 -0.027 0.000 1.041 172 V CA 1.842 64.127 62.300 -0.025 0.000 1.040 172 V CB -0.694 31.080 31.823 -0.082 0.000 0.671 172 V HN 0.605 nan 8.190 nan 0.000 0.455 173 S N 0.407 116.083 115.700 -0.040 0.000 2.436 173 S HA -0.101 4.369 4.470 0.001 0.000 0.228 173 S C 1.647 176.236 174.600 -0.018 0.000 1.014 173 S CA 1.101 59.282 58.200 -0.030 0.000 0.950 173 S CB -0.508 62.670 63.200 -0.037 0.000 0.784 173 S HN 0.694 nan 8.310 nan 0.000 0.504 174 T N 0.120 114.661 114.554 -0.022 0.000 3.240 174 T HA 0.509 4.860 4.350 0.001 0.000 0.248 174 T C 0.076 174.760 174.700 -0.027 0.000 0.929 174 T CA -0.500 61.587 62.100 -0.021 0.000 0.939 174 T CB -0.768 68.084 68.868 -0.028 0.000 1.114 174 T HN 0.161 nan 8.240 nan 0.000 0.558 175 M N 1.529 121.122 119.600 -0.012 0.000 2.202 175 M HA 0.323 4.803 4.480 0.001 0.000 0.316 175 M C 1.043 177.335 176.300 -0.014 0.000 1.138 175 M CA -0.321 54.967 55.300 -0.020 0.000 1.151 175 M CB 1.000 33.627 32.600 0.044 0.000 1.422 175 M HN 0.325 nan 8.290 nan 0.000 0.471 176 S N 0.063 115.722 115.700 -0.067 0.000 2.624 176 S HA 0.044 4.514 4.470 0.001 0.000 0.263 176 S C -0.721 173.991 174.600 0.187 0.000 1.287 176 S CA -0.693 57.512 58.200 0.008 0.000 0.990 176 S CB 0.613 63.753 63.200 -0.101 0.000 0.950 176 S HN 0.653 nan 8.310 nan 0.000 0.561 177 D N 0.183 120.699 120.400 0.193 0.000 2.383 177 D HA 0.451 5.092 4.640 0.001 0.000 0.252 177 D C 1.114 177.557 176.300 0.238 0.000 1.166 177 D CA 1.359 55.465 54.000 0.177 0.000 0.879 177 D CB 0.150 41.018 40.800 0.113 0.000 1.164 177 D HN 0.702 nan 8.370 nan 0.000 0.462 178 G N 2.735 111.627 108.800 0.154 0.000 2.345 178 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 178 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 178 G C 0.018 174.932 174.900 0.023 0.000 1.058 178 G CA -0.076 45.052 45.100 0.047 0.000 0.632 178 G HN 0.490 nan 8.290 nan 0.000 0.508 179 W N 3.206 124.505 121.300 -0.002 0.000 2.210 179 W HA 0.629 5.291 4.660 0.002 0.000 0.330 179 W C 0.667 177.192 176.519 0.010 0.000 1.334 179 W CA 0.001 57.342 57.345 -0.007 0.000 1.227 179 W CB 0.627 30.089 29.460 0.003 0.000 1.178 179 W HN -0.037 nan 8.180 nan 0.000 0.560 180 K N 2.798 123.303 120.400 0.175 0.000 2.185 180 K HA 0.409 4.730 4.320 0.001 0.000 0.240 180 K C -1.072 175.658 176.600 0.217 0.000 0.983 180 K CA -1.386 54.993 56.287 0.154 0.000 0.873 180 K CB 1.088 33.619 32.500 0.051 0.000 1.118 180 K HN 0.335 nan 8.250 nan 0.000 0.441 181 F N 2.424 122.418 119.950 0.074 0.000 2.445 181 F HA 0.096 4.624 4.527 0.001 0.000 0.359 181 F C 1.125 176.968 175.800 0.072 0.000 1.101 181 F CA 0.208 58.254 58.000 0.075 0.000 1.177 181 F CB 0.691 39.723 39.000 0.054 0.000 1.110 181 F HN 0.453 nan 8.300 nan 0.000 0.522 182 E N 3.299 123.242 120.200 -0.429 0.000 2.110 182 E HA 0.030 4.380 4.350 0.001 0.000 0.193 182 E C -0.191 176.107 176.600 -0.503 0.000 0.950 182 E CA 0.470 56.696 56.400 -0.290 0.000 0.840 182 E CB 0.235 29.886 29.700 -0.082 0.000 0.809 182 E HN 0.766 nan 8.360 nan 0.000 0.465 183 Q N -0.186 119.126 119.800 -0.815 0.000 2.721 183 Q HA 0.382 4.723 4.340 0.001 0.000 0.282 183 Q C -1.893 173.790 176.000 -0.528 0.000 0.932 183 Q CA -0.551 54.888 55.803 -0.606 0.000 0.816 183 Q CB 1.176 29.788 28.738 -0.209 0.000 1.506 183 Q HN 0.088 nan 8.270 nan 0.000 0.399 184 L N 0.095 121.258 121.223 -0.100 0.000 2.303 184 L HA 0.999 5.340 4.340 0.001 0.000 0.256 184 L C -1.312 175.637 176.870 0.131 0.000 1.034 184 L CA -0.839 54.076 54.840 0.124 0.000 0.832 184 L CB 2.177 44.474 42.059 0.396 0.000 1.403 184 L HN 0.507 nan 8.230 nan 0.000 0.419 185 V N -2.055 117.932 119.914 0.121 0.000 2.891 185 V HA 0.639 4.760 4.120 0.001 0.000 0.304 185 V C -0.068 175.968 176.094 -0.096 0.000 1.171 185 V CA -0.287 62.027 62.300 0.023 0.000 0.943 185 V CB 0.822 32.637 31.823 -0.014 0.000 1.037 185 V HN 1.152 nan 8.190 nan 0.000 0.427 186 S N 3.587 119.146 115.700 -0.235 0.000 2.580 186 S HA 0.618 5.089 4.470 0.001 0.000 0.266 186 S C -0.072 174.318 174.600 -0.350 0.000 1.354 186 S CA -0.226 57.644 58.200 -0.550 0.000 1.008 186 S CB 0.258 63.190 63.200 -0.447 0.000 0.898 186 S HN 0.824 nan 8.310 nan 0.000 0.555 187 I N 2.918 123.257 120.570 -0.385 0.000 2.796 187 I HA 0.354 4.525 4.170 0.001 0.000 0.277 187 I C 0.391 176.396 176.117 -0.187 0.000 1.331 187 I CA 0.043 61.220 61.300 -0.206 0.000 0.983 187 I CB -0.264 37.659 38.000 -0.128 0.000 1.410 187 I HN 0.904 nan 8.210 nan 0.000 0.561 188 G N 3.830 112.523 108.800 -0.177 0.000 3.391 188 G HA2 -0.068 3.893 3.960 0.001 0.000 0.683 188 G HA3 -0.068 3.893 3.960 0.001 0.000 0.683 188 G C -0.399 174.401 174.900 -0.166 0.000 1.071 188 G CA -0.333 44.678 45.100 -0.148 0.000 0.904 188 G HN 0.677 nan 8.290 nan 0.000 0.452 189 S N 0.296 115.902 115.700 -0.158 0.000 2.745 189 S HA 0.820 5.291 4.470 0.001 0.000 0.283 189 S C 0.124 174.632 174.600 -0.153 0.000 1.170 189 S CA -0.114 58.009 58.200 -0.129 0.000 1.119 189 S CB 1.993 65.131 63.200 -0.104 0.000 1.035 189 S HN 2.182 nan 8.310 nan 0.000 0.483 190 S N 2.163 117.742 115.700 -0.202 0.000 4.541 190 S HA 0.224 4.695 4.470 0.001 0.000 0.054 190 S C -0.268 173.860 174.600 -0.788 0.000 0.861 190 S CA -0.256 57.748 58.200 -0.326 0.000 0.871 190 S CB -1.717 61.253 63.200 -0.382 0.000 0.607 190 S HN 1.950 nan 8.310 nan 0.000 0.783 191 Y N -0.331 119.985 120.300 0.027 0.000 2.926 191 Y HA -0.333 4.217 4.550 0.001 0.000 0.464 191 Y C 0.057 175.982 175.900 0.042 0.000 1.226 191 Y CA 0.886 59.005 58.100 0.031 0.000 2.406 191 Y CB -1.797 36.674 38.460 0.019 0.000 1.271 191 Y HN 0.441 nan 8.280 nan 0.000 0.634 192 N N -1.454 117.439 118.700 0.323 0.000 2.868 192 N HA 0.428 5.169 4.740 0.001 0.000 0.301 192 N C 0.365 176.024 175.510 0.249 0.000 1.364 192 N CA 0.317 53.489 53.050 0.204 0.000 0.767 192 N CB -0.275 38.321 38.487 0.183 0.000 1.120 192 N HN 0.739 nan 8.380 nan 0.000 0.470 193 Y N -1.547 118.812 120.300 0.099 0.000 3.223 193 Y HA 0.569 5.119 4.550 0.001 0.000 0.159 193 Y C 0.784 176.728 175.900 0.073 0.000 0.875 193 Y CA 0.384 58.533 58.100 0.083 0.000 1.850 193 Y CB -0.090 38.396 38.460 0.042 0.000 1.362 193 Y HN 0.362 nan 8.280 nan 0.000 0.341 194 G N 0.276 109.278 108.800 0.336 0.000 3.212 194 G HA2 0.109 4.069 3.960 0.001 0.000 0.188 194 G HA3 0.109 4.069 3.960 0.001 0.000 0.188 194 G C -0.458 174.527 174.900 0.143 0.000 1.254 194 G CA -0.220 44.974 45.100 0.158 0.000 0.957 194 G HN 0.424 nan 8.290 nan 0.000 0.596 195 N N 0.410 119.176 118.700 0.110 0.000 2.471 195 N HA 0.017 4.758 4.740 0.001 0.000 0.205 195 N C 0.269 175.828 175.510 0.082 0.000 1.251 195 N CA 0.594 53.690 53.050 0.077 0.000 0.843 195 N CB 0.649 39.168 38.487 0.053 0.000 1.044 195 N HN 0.602 nan 8.380 nan 0.000 0.461 196 E N -0.500 119.767 120.200 0.112 0.000 1.793 196 E HA 0.294 4.644 4.350 0.001 0.000 0.166 196 E C -1.767 174.889 176.600 0.093 0.000 1.568 196 E CA -0.354 56.096 56.400 0.083 0.000 0.994 196 E CB 0.799 30.534 29.700 0.058 0.000 1.898 196 E HN 0.034 nan 8.360 nan 0.000 0.595 197 D N -0.248 120.179 120.400 0.045 0.000 9.236 197 D HA -0.076 4.564 4.640 0.001 0.000 0.323 197 D C -1.197 175.108 176.300 0.007 0.000 2.661 197 D CA -0.170 53.840 54.000 0.017 0.000 2.418 197 D CB -0.131 40.715 40.800 0.077 0.000 1.534 197 D HN 0.286 nan 8.370 nan 0.000 0.861 198 Q N 0.787 120.578 119.800 -0.015 0.000 2.474 198 Q HA 0.590 4.930 4.340 0.001 0.000 0.256 198 Q C 1.073 177.084 176.000 0.019 0.000 1.048 198 Q CA 1.093 56.891 55.803 -0.008 0.000 0.922 198 Q CB 0.740 29.462 28.738 -0.027 0.000 1.288 198 Q HN 0.503 nan 8.270 nan 0.000 0.484 199 A N 2.361 125.197 122.820 0.028 0.000 2.106 199 A HA -0.214 4.107 4.320 0.001 0.000 0.207 199 A C 1.229 178.866 177.584 0.089 0.000 1.226 199 A CA 2.521 54.594 52.037 0.059 0.000 0.783 199 A CB -0.707 18.334 19.000 0.067 0.000 0.826 199 A HN 0.944 nan 8.150 nan 0.000 0.507 200 E N -5.682 114.579 120.200 0.101 0.000 1.153 200 E HA 0.086 4.437 4.350 0.001 0.000 0.209 200 E C -0.772 175.834 176.600 0.010 0.000 1.048 200 E CA 0.165 56.629 56.400 0.106 0.000 0.949 200 E CB -0.336 29.534 29.700 0.283 0.000 4.847 200 E HN 0.371 nan 8.360 nan 0.000 0.614 201 F N 0.918 120.874 119.950 0.010 0.000 2.588 201 F HA 0.597 5.125 4.527 0.001 0.000 0.314 201 F C -0.028 175.781 175.800 0.015 0.000 1.069 201 F CA -0.772 57.238 58.000 0.017 0.000 0.931 201 F CB 1.662 40.680 39.000 0.029 0.000 1.260 201 F HN -0.075 nan 8.300 nan 0.000 0.465 202 L N 0.954 122.289 121.223 0.186 0.000 2.397 202 L HA 0.703 5.043 4.340 0.001 0.000 0.266 202 L C -0.915 176.062 176.870 0.179 0.000 1.040 202 L CA -0.908 54.012 54.840 0.133 0.000 0.800 202 L CB 2.014 44.108 42.059 0.058 0.000 1.324 202 L HN 0.712 nan 8.230 nan 0.000 0.469 203 C N 0.778 120.144 119.300 0.109 0.000 3.050 203 C HA 0.425 4.886 4.460 0.001 0.000 0.416 203 C C -0.755 174.252 174.990 0.028 0.000 0.994 203 C CA -0.481 58.592 59.018 0.091 0.000 1.222 203 C CB 0.560 28.396 27.740 0.160 0.000 1.612 203 C HN 0.444 nan 8.230 nan 0.000 0.550 204 V N 6.040 125.929 119.914 -0.041 0.000 2.465 204 V HA 0.682 4.803 4.120 0.001 0.000 0.279 204 V C 0.225 176.299 176.094 -0.033 0.000 1.045 204 V CA 0.079 62.370 62.300 -0.014 0.000 0.938 204 V CB 1.516 33.325 31.823 -0.023 0.000 0.986 204 V HN 0.880 nan 8.190 nan 0.000 0.467 205 V N 4.972 124.947 119.914 0.102 0.000 2.925 205 V HA 0.916 5.036 4.120 0.001 0.000 0.311 205 V C -0.200 176.084 176.094 0.316 0.000 1.104 205 V CA 0.121 62.526 62.300 0.175 0.000 0.954 205 V CB 2.643 34.590 31.823 0.207 0.000 1.022 205 V HN 1.014 nan 8.190 nan 0.000 0.427 206 S N 4.625 120.458 115.700 0.221 0.000 2.759 206 S HA 0.854 5.324 4.470 0.001 0.000 0.310 206 S C -0.711 173.733 174.600 -0.261 0.000 1.123 206 S CA -0.683 57.484 58.200 -0.055 0.000 0.959 206 S CB 2.031 65.064 63.200 -0.279 0.000 1.172 206 S HN 1.179 nan 8.310 nan 0.000 0.539 207 K N -0.151 119.840 120.400 -0.681 0.000 2.551 207 K HA 0.391 4.712 4.320 0.001 0.000 0.269 207 K C -0.832 175.444 176.600 -0.540 0.000 0.949 207 K CA -0.502 55.274 56.287 -0.851 0.000 0.849 207 K CB 2.122 33.557 32.500 -1.776 0.000 1.411 207 K HN 0.810 nan 8.250 nan 0.000 0.432 208 E N 1.368 121.357 120.200 -0.351 0.000 2.585 208 E HA 0.254 4.605 4.350 0.001 0.000 0.256 208 E C -0.613 175.923 176.600 -0.106 0.000 1.383 208 E CA -0.009 56.338 56.400 -0.089 0.000 1.029 208 E CB 0.500 30.183 29.700 -0.028 0.000 1.044 208 E HN 0.432 nan 8.360 nan 0.000 0.595 209 L N 1.931 123.145 121.223 -0.015 0.000 2.508 209 L HA 0.154 4.494 4.340 0.001 0.000 0.276 209 L C -0.741 176.114 176.870 -0.025 0.000 1.456 209 L CA -0.430 54.374 54.840 -0.060 0.000 0.693 209 L CB 0.167 42.175 42.059 -0.084 0.000 0.965 209 L HN 0.644 nan 8.230 nan 0.000 0.517 210 H N 0.000 119.038 119.070 -0.053 0.000 2.539 210 H HA 0.000 4.558 4.556 0.003 0.000 0.296 210 H CA 0.000 56.025 56.048 -0.039 0.000 1.023 210 H CB 0.000 29.744 29.762 -0.030 0.000 1.292 210 H HN 0.000 nan 8.280 nan 0.000 0.496