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 1shw_1_A DATA FIRST_RESID 32 DATA SEQUENCE VADRYAVYWN SSNPRFQRGD YHIDVcINDY LDVFcPHYED SVPEDKTERY DATA SEQUENCE VLYMVNFDGY SAcDHTSKGF KRWEcNRPHS PNGPLKFSEK FQLFTPFSLG DATA SEQUENCE FEFRPGREYF YISSAIPXDN GRRScLKLKV FVRPTNScM 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 V HA 0.000 nan 4.120 nan 0.000 0.244 32 V C 0.000 175.970 176.094 -0.207 0.000 1.182 32 V CA 0.000 62.179 62.300 -0.202 0.000 1.235 32 V CB 0.000 31.483 31.823 -0.567 0.000 1.184 33 A N -0.970 121.629 122.820 -0.368 0.000 1.663 33 A HA 0.465 4.734 4.320 -0.084 0.000 0.152 33 A C 0.898 178.411 177.584 -0.119 0.000 1.634 33 A CA 1.147 53.076 52.037 -0.180 0.000 1.780 33 A CB 0.022 18.934 19.000 -0.145 0.000 1.649 33 A HN 0.538 nan 8.150 nan 0.000 1.147 34 D N -1.063 119.263 120.400 -0.122 0.000 2.267 34 D HA 0.203 4.792 4.640 -0.084 0.000 0.297 34 D C 0.005 176.392 176.300 0.145 0.000 1.087 34 D CA 0.175 54.217 54.000 0.069 0.000 0.864 34 D CB 0.824 41.681 40.800 0.095 0.000 1.557 34 D HN 0.312 nan 8.370 nan 0.000 0.523 35 R N 0.543 121.012 120.500 -0.052 0.000 2.437 35 R HA 0.352 4.641 4.340 -0.084 0.000 0.310 35 R C -1.330 174.885 176.300 -0.141 0.000 0.955 35 R CA -0.584 55.540 56.100 0.039 0.000 0.851 35 R CB 1.570 31.860 30.300 -0.016 0.000 1.161 35 R HN -0.061 nan 8.270 nan 0.000 0.446 36 Y N 1.040 121.403 120.300 0.105 0.000 2.356 36 Y HA 0.375 4.867 4.550 -0.096 0.000 0.334 36 Y C 0.376 176.335 175.900 0.098 0.000 0.958 36 Y CA -0.768 57.387 58.100 0.092 0.000 1.196 36 Y CB 1.824 40.331 38.460 0.078 0.000 1.137 36 Y HN 0.607 nan 8.280 nan 0.000 0.485 37 A N 3.357 126.311 122.820 0.224 0.000 2.362 37 A HA 0.637 4.907 4.320 -0.084 0.000 0.276 37 A C -0.705 177.020 177.584 0.235 0.000 1.153 37 A CA -0.433 51.756 52.037 0.254 0.000 0.813 37 A CB 0.243 19.366 19.000 0.205 0.000 1.081 37 A HN 0.544 nan 8.150 nan 0.000 0.507 38 V N 4.056 124.095 119.914 0.208 0.000 2.409 38 V HA 0.212 4.282 4.120 -0.084 0.000 0.290 38 V C -1.335 174.940 176.094 0.302 0.000 1.017 38 V CA -0.312 62.163 62.300 0.292 0.000 0.841 38 V CB 0.941 32.908 31.823 0.240 0.000 1.003 38 V HN 0.773 nan 8.190 nan 0.000 0.426 39 Y N 3.629 124.223 120.300 0.491 0.000 2.535 39 Y HA 0.188 4.744 4.550 0.011 0.000 0.349 39 Y C 0.489 176.711 175.900 0.536 0.000 0.992 39 Y CA -0.228 58.137 58.100 0.442 0.000 1.248 39 Y CB 0.683 39.284 38.460 0.235 0.000 1.124 39 Y HN 0.699 nan 8.280 nan 0.000 0.520 40 W N 7.363 128.877 121.300 0.356 0.000 1.564 40 W HA 0.068 4.680 4.660 -0.080 0.000 0.480 40 W C -0.752 175.761 176.519 -0.011 0.000 0.699 40 W CA -0.006 57.370 57.345 0.051 0.000 1.985 40 W CB -0.575 28.864 29.460 -0.035 0.000 1.738 40 W HN 0.705 nan 8.180 nan 0.000 0.218 41 N N -1.021 117.721 118.700 0.071 0.000 2.329 41 N HA 0.140 4.830 4.740 -0.084 0.000 0.282 41 N C 0.347 175.905 175.510 0.080 0.000 1.198 41 N CA -0.271 52.887 53.050 0.180 0.000 0.790 41 N CB 1.059 39.705 38.487 0.264 0.000 1.579 41 N HN -0.104 nan 8.380 nan 0.000 0.475 42 S N -0.102 115.688 115.700 0.150 0.000 2.500 42 S HA -0.103 4.316 4.470 -0.084 0.000 0.239 42 S C 0.869 175.544 174.600 0.125 0.000 0.989 42 S CA 0.942 59.214 58.200 0.120 0.000 0.951 42 S CB -0.622 62.676 63.200 0.164 0.000 0.759 42 S HN 0.503 nan 8.310 nan 0.000 0.523 43 S N 1.772 117.553 115.700 0.134 0.000 2.501 43 S HA 0.171 4.590 4.470 -0.084 0.000 0.220 43 S C 0.682 175.338 174.600 0.095 0.000 0.997 43 S CA -0.259 58.003 58.200 0.103 0.000 0.919 43 S CB -0.464 62.791 63.200 0.092 0.000 0.778 43 S HN 0.645 nan 8.310 nan 0.000 0.523 44 N N 2.792 121.580 118.700 0.147 0.000 2.438 44 N HA 0.081 4.770 4.740 -0.084 0.000 0.267 44 N C -2.202 173.357 175.510 0.082 0.000 1.222 44 N CA -1.628 51.510 53.050 0.146 0.000 0.930 44 N CB 1.179 39.865 38.487 0.331 0.000 1.083 44 N HN -0.027 nan 8.380 nan 0.000 0.476 45 P HA -0.110 nan 4.420 nan 0.000 0.218 45 P C 1.108 178.334 177.300 -0.124 0.000 1.146 45 P CA 0.986 64.061 63.100 -0.043 0.000 0.813 45 P CB 0.336 32.001 31.700 -0.058 0.000 0.778 46 R N -1.526 118.808 120.500 -0.277 0.000 2.096 46 R HA -0.053 4.236 4.340 -0.084 0.000 0.235 46 R C 2.054 178.033 176.300 -0.535 0.000 1.127 46 R CA 1.299 57.007 56.100 -0.654 0.000 0.968 46 R CB -1.325 28.142 30.300 -1.387 0.000 0.861 46 R HN 0.314 nan 8.270 nan 0.000 0.440 47 F N 1.249 121.107 119.950 -0.155 0.000 2.335 47 F HA 0.035 4.490 4.527 -0.119 0.000 0.296 47 F C 2.496 178.275 175.800 -0.035 0.000 1.091 47 F CA 0.695 58.671 58.000 -0.041 0.000 1.399 47 F CB -0.273 38.672 39.000 -0.091 0.000 1.067 47 F HN -0.009 nan 8.300 nan 0.000 0.520 48 Q N -0.074 119.803 119.800 0.128 0.000 2.291 48 Q HA -0.119 4.170 4.340 -0.084 0.000 0.205 48 Q C 1.778 177.806 176.000 0.047 0.000 0.970 48 Q CA 0.916 56.767 55.803 0.079 0.000 0.876 48 Q CB -0.111 28.658 28.738 0.053 0.000 0.935 48 Q HN 0.395 nan 8.270 nan 0.000 0.455 49 R N -0.708 119.802 120.500 0.016 0.000 2.313 49 R HA 0.048 4.338 4.340 -0.084 0.000 0.199 49 R C 1.307 177.633 176.300 0.044 0.000 0.958 49 R CA 0.521 56.627 56.100 0.012 0.000 1.047 49 R CB 0.161 30.447 30.300 -0.023 0.000 0.955 49 R HN 0.335 nan 8.270 nan 0.000 0.481 50 G N 2.534 111.380 108.800 0.077 0.000 2.216 50 G HA2 -0.329 3.580 3.960 -0.084 0.000 0.269 50 G HA3 -0.329 3.580 3.960 -0.084 0.000 0.269 50 G C 0.210 175.194 174.900 0.141 0.000 0.981 50 G CA 1.165 46.328 45.100 0.105 0.000 0.658 50 G HN 0.587 nan 8.290 nan 0.000 0.539 51 D N -1.369 119.121 120.400 0.149 0.000 2.623 51 D HA 0.234 4.824 4.640 -0.084 0.000 0.252 51 D C 0.334 176.812 176.300 0.296 0.000 1.294 51 D CA -1.153 52.972 54.000 0.208 0.000 0.824 51 D CB -0.255 40.629 40.800 0.140 0.000 1.070 51 D HN 0.198 nan 8.370 nan 0.000 0.487 52 Y N 3.742 124.092 120.300 0.082 0.000 2.729 52 Y HA 0.195 4.680 4.550 -0.108 0.000 0.331 52 Y C 0.214 176.213 175.900 0.165 0.000 1.208 52 Y CA -0.215 57.878 58.100 -0.011 0.000 1.521 52 Y CB -0.285 37.949 38.460 -0.377 0.000 1.233 52 Y HN 0.356 nan 8.280 nan 0.000 0.539 53 H N 6.264 125.513 119.070 0.299 0.000 3.037 53 H HA 0.609 5.117 4.556 -0.080 0.000 0.355 53 H C -1.546 173.822 175.328 0.067 0.000 1.263 53 H CA -1.139 54.971 56.048 0.104 0.000 1.129 53 H CB 1.313 31.139 29.762 0.106 0.000 1.861 53 H HN 0.594 nan 8.280 nan 0.000 0.546 54 I N -0.172 120.235 120.570 -0.271 0.000 2.647 54 I HA 0.463 4.582 4.170 -0.084 0.000 0.295 54 I C -1.290 174.616 176.117 -0.352 0.000 1.078 54 I CA -0.933 60.123 61.300 -0.405 0.000 1.048 54 I CB 2.815 40.562 38.000 -0.421 0.000 1.239 54 I HN 0.287 nan 8.210 nan 0.000 0.421 55 D N 5.968 126.165 120.400 -0.338 0.000 2.329 55 D HA 0.476 5.065 4.640 -0.084 0.000 0.232 55 D C -0.052 176.003 176.300 -0.408 0.000 1.088 55 D CA 0.005 53.880 54.000 -0.208 0.000 0.835 55 D CB 2.532 43.330 40.800 -0.003 0.000 1.078 55 D HN 0.574 nan 8.370 nan 0.000 0.495 56 V N -0.652 118.959 119.914 -0.505 0.000 3.155 56 V HA 0.735 4.804 4.120 -0.084 0.000 0.313 56 V C -0.463 175.410 176.094 -0.368 0.000 1.162 56 V CA -0.670 61.333 62.300 -0.495 0.000 1.048 56 V CB 2.029 33.400 31.823 -0.755 0.000 1.092 56 V HN 0.546 nan 8.190 nan 0.000 0.447 57 c N 1.858 120.331 118.600 -0.212 0.000 2.614 57 c HA 0.644 5.163 4.570 -0.084 0.000 0.320 57 c C 0.129 174.149 174.090 -0.117 0.000 1.200 57 c CA -0.764 55.470 56.329 -0.158 0.000 1.700 57 c CB 1.200 43.667 42.510 -0.070 0.000 2.275 57 c HN 0.835 nan 8.230 nan 0.000 0.492 58 I N 3.844 124.352 120.570 -0.102 0.000 2.919 58 I HA -0.040 4.079 4.170 -0.084 0.000 0.303 58 I C 0.963 177.047 176.117 -0.055 0.000 1.221 58 I CA 1.284 62.546 61.300 -0.064 0.000 1.444 58 I CB -0.283 37.681 38.000 -0.060 0.000 1.331 58 I HN 0.820 nan 8.210 nan 0.000 0.572 59 N N 2.127 120.772 118.700 -0.090 0.000 2.965 59 N HA -0.166 4.524 4.740 -0.084 0.000 0.232 59 N C 0.052 175.414 175.510 -0.247 0.000 0.913 59 N CA 0.922 53.862 53.050 -0.184 0.000 0.981 59 N CB -0.992 37.443 38.487 -0.087 0.000 1.077 59 N HN 0.590 nan 8.380 nan 0.000 0.589 60 D N -0.507 119.860 120.400 -0.054 0.000 2.398 60 D HA 0.362 4.952 4.640 -0.084 0.000 0.247 60 D C 0.357 176.646 176.300 -0.018 0.000 1.227 60 D CA 0.381 54.452 54.000 0.118 0.000 0.980 60 D CB 0.301 41.265 40.800 0.274 0.000 1.106 60 D HN 0.060 nan 8.370 nan 0.000 0.493 61 Y N -0.606 119.813 120.300 0.198 0.000 2.570 61 Y HA 0.464 4.961 4.550 -0.087 0.000 0.345 61 Y C -0.308 175.677 175.900 0.143 0.000 1.014 61 Y CA -1.218 56.886 58.100 0.007 0.000 1.063 61 Y CB 1.472 39.897 38.460 -0.059 0.000 1.272 61 Y HN 0.072 nan 8.280 nan 0.000 0.477 62 L N 2.836 124.106 121.223 0.078 0.000 2.325 62 L HA 0.605 4.895 4.340 -0.084 0.000 0.281 62 L C -1.504 175.304 176.870 -0.102 0.000 1.004 62 L CA -0.556 54.334 54.840 0.084 0.000 0.823 62 L CB 1.209 43.299 42.059 0.051 0.000 1.236 62 L HN 0.514 nan 8.230 nan 0.000 0.415 63 D N 5.031 125.373 120.400 -0.096 0.000 2.441 63 D HA 0.304 4.893 4.640 -0.084 0.000 0.231 63 D C -0.652 175.405 176.300 -0.405 0.000 1.073 63 D CA -0.048 53.749 54.000 -0.338 0.000 0.850 63 D CB 2.240 42.851 40.800 -0.315 0.000 1.062 63 D HN 0.304 nan 8.370 nan 0.000 0.524 64 V N 3.384 122.972 119.914 -0.544 0.000 2.432 64 V HA 0.242 4.311 4.120 -0.084 0.000 0.271 64 V C -0.096 175.720 176.094 -0.464 0.000 1.046 64 V CA -0.395 61.694 62.300 -0.352 0.000 0.945 64 V CB 0.188 31.751 31.823 -0.435 0.000 0.992 64 V HN 0.306 nan 8.190 nan 0.000 0.471 65 F N 3.447 123.291 119.950 -0.177 0.000 2.361 65 F HA 0.389 4.889 4.527 -0.044 0.000 0.364 65 F C 0.831 176.664 175.800 0.055 0.000 1.120 65 F CA -0.408 57.485 58.000 -0.178 0.000 1.102 65 F CB 0.759 39.472 39.000 -0.479 0.000 1.183 65 F HN 0.395 nan 8.300 nan 0.000 0.476 66 c N 5.467 124.182 118.600 0.192 0.000 2.703 66 c HA 0.161 4.681 4.570 -0.084 0.000 0.411 66 c C -1.625 172.635 174.090 0.284 0.000 1.290 66 c CA -0.975 55.510 56.329 0.260 0.000 2.054 66 c CB -0.295 42.342 42.510 0.211 0.000 2.732 66 c HN 0.509 nan 8.230 nan 0.000 0.650 67 P HA 0.029 nan 4.420 nan 0.000 0.264 67 P C -1.007 176.318 177.300 0.042 0.000 1.193 67 P CA 0.695 63.883 63.100 0.148 0.000 0.763 67 P CB 0.280 32.132 31.700 0.255 0.000 0.810 68 H N 2.606 121.504 119.070 -0.286 0.000 2.589 68 H HA 0.548 5.050 4.556 -0.090 0.000 0.351 68 H C -1.236 173.836 175.328 -0.428 0.000 1.074 68 H CA -0.453 55.469 56.048 -0.209 0.000 1.203 68 H CB 0.686 30.424 29.762 -0.041 0.000 1.558 68 H HN 0.250 nan 8.280 nan 0.000 0.522 69 Y N 1.577 121.596 120.300 -0.468 0.000 2.462 69 Y HA 0.277 4.788 4.550 -0.065 0.000 0.346 69 Y C 0.456 176.215 175.900 -0.236 0.000 0.976 69 Y CA -1.129 56.813 58.100 -0.263 0.000 1.044 69 Y CB 1.352 39.721 38.460 -0.152 0.000 1.230 69 Y HN 0.606 nan 8.280 nan 0.000 0.455 70 E N 1.476 121.730 120.200 0.090 0.000 2.435 70 E HA -0.051 4.249 4.350 -0.084 0.000 0.256 70 E C -0.077 176.634 176.600 0.185 0.000 1.245 70 E CA -0.078 56.386 56.400 0.107 0.000 0.989 70 E CB 0.581 30.332 29.700 0.085 0.000 0.983 70 E HN 0.660 nan 8.360 nan 0.000 0.480 71 D N 0.305 120.735 120.400 0.051 0.000 2.350 71 D HA -0.085 4.505 4.640 -0.084 0.000 0.216 71 D C 0.697 176.965 176.300 -0.054 0.000 0.968 71 D CA 0.772 54.699 54.000 -0.120 0.000 0.894 71 D CB -0.052 40.663 40.800 -0.141 0.000 0.909 71 D HN 0.243 nan 8.370 nan 0.000 0.520 72 S N 0.369 116.081 115.700 0.019 0.000 3.149 72 S HA 0.338 4.758 4.470 -0.084 0.000 0.228 72 S C -0.024 174.598 174.600 0.037 0.000 1.393 72 S CA -0.599 57.612 58.200 0.017 0.000 1.224 72 S CB 0.082 63.295 63.200 0.021 0.000 1.112 72 S HN -0.154 nan 8.310 nan 0.000 0.502 73 V N 1.932 121.873 119.914 0.046 0.000 2.612 73 V HA 0.347 4.417 4.120 -0.084 0.000 0.301 73 V C -2.147 173.951 176.094 0.007 0.000 1.059 73 V CA -1.659 60.657 62.300 0.027 0.000 0.886 73 V CB 1.992 33.830 31.823 0.025 0.000 1.007 73 V HN 0.168 nan 8.190 nan 0.000 0.426 74 P HA -0.072 nan 4.420 nan 0.000 0.231 74 P C 0.586 177.867 177.300 -0.032 0.000 1.154 74 P CA 0.684 63.770 63.100 -0.024 0.000 0.762 74 P CB -0.048 31.635 31.700 -0.028 0.000 0.790 75 E N -2.178 117.992 120.200 -0.050 0.000 2.722 75 E HA -0.255 4.045 4.350 -0.084 0.000 0.265 75 E C 0.240 176.776 176.600 -0.107 0.000 1.081 75 E CA 0.483 56.835 56.400 -0.080 0.000 0.781 75 E CB -1.100 28.605 29.700 0.008 0.000 1.372 75 E HN 0.469 nan 8.360 nan 0.000 0.423 76 D N -0.732 119.597 120.400 -0.118 0.000 2.470 76 D HA 0.052 4.642 4.640 -0.084 0.000 0.238 76 D C 1.273 177.500 176.300 -0.121 0.000 1.054 76 D CA 0.308 54.253 54.000 -0.093 0.000 0.896 76 D CB 0.226 40.992 40.800 -0.058 0.000 1.118 76 D HN 0.149 nan 8.370 nan 0.000 0.497 77 K N 0.542 120.843 120.400 -0.165 0.000 2.404 77 K HA 0.122 4.391 4.320 -0.084 0.000 0.194 77 K C 0.346 176.739 176.600 -0.344 0.000 1.023 77 K CA 0.173 56.360 56.287 -0.167 0.000 1.094 77 K CB 0.628 33.060 32.500 -0.114 0.000 0.841 77 K HN -0.135 nan 8.250 nan 0.000 0.523 78 T N 2.653 116.906 114.554 -0.503 0.000 2.834 78 T HA 0.049 4.349 4.350 -0.084 0.000 0.298 78 T C -0.165 174.352 174.700 -0.304 0.000 0.966 78 T CA 0.218 61.837 62.100 -0.802 0.000 1.141 78 T CB 0.484 69.005 68.868 -0.578 0.000 0.905 78 T HN 0.111 nan 8.240 nan 0.000 0.535 79 E N 3.255 123.430 120.200 -0.041 0.000 2.249 79 E HA 0.445 4.744 4.350 -0.084 0.000 0.280 79 E C -0.007 176.516 176.600 -0.128 0.000 1.016 79 E CA -0.548 55.812 56.400 -0.068 0.000 0.830 79 E CB 1.331 31.089 29.700 0.096 0.000 1.081 79 E HN 0.407 nan 8.360 nan 0.000 0.395 80 R N 2.173 122.439 120.500 -0.391 0.000 2.673 80 R HA 0.518 4.807 4.340 -0.084 0.000 0.281 80 R C -1.377 174.652 176.300 -0.452 0.000 0.991 80 R CA -0.772 55.182 56.100 -0.245 0.000 0.896 80 R CB 1.394 31.631 30.300 -0.107 0.000 1.201 80 R HN 0.469 nan 8.270 nan 0.000 0.457 81 Y N -0.415 119.932 120.300 0.078 0.000 2.597 81 Y HA 0.464 4.963 4.550 -0.086 0.000 0.340 81 Y C -0.610 175.270 175.900 -0.033 0.000 1.097 81 Y CA -0.964 57.167 58.100 0.052 0.000 1.037 81 Y CB 1.969 40.466 38.460 0.062 0.000 1.305 81 Y HN 0.145 nan 8.280 nan 0.000 0.463 82 V N 3.591 123.597 119.914 0.154 0.000 2.495 82 V HA 0.483 4.552 4.120 -0.084 0.000 0.298 82 V C -0.581 175.407 176.094 -0.177 0.000 1.031 82 V CA -0.860 61.387 62.300 -0.090 0.000 0.871 82 V CB 1.568 33.343 31.823 -0.079 0.000 0.988 82 V HN 0.497 nan 8.190 nan 0.000 0.432 83 L N 4.892 125.866 121.223 -0.416 0.000 2.317 83 L HA 0.628 4.918 4.340 -0.084 0.000 0.281 83 L C -1.213 175.332 176.870 -0.541 0.000 1.024 83 L CA -0.606 54.011 54.840 -0.371 0.000 0.810 83 L CB 1.571 43.397 42.059 -0.389 0.000 1.240 83 L HN 0.558 nan 8.230 nan 0.000 0.427 84 Y N 1.789 122.033 120.300 -0.092 0.000 2.485 84 Y HA 0.483 4.982 4.550 -0.086 0.000 0.345 84 Y C 0.145 176.059 175.900 0.024 0.000 0.998 84 Y CA -0.750 57.314 58.100 -0.061 0.000 1.059 84 Y CB 2.296 40.748 38.460 -0.012 0.000 1.234 84 Y HN 0.486 nan 8.280 nan 0.000 0.461 85 M N 4.938 124.592 119.600 0.090 0.000 2.113 85 M HA 0.674 5.104 4.480 -0.084 0.000 0.352 85 M C -1.356 175.061 176.300 0.195 0.000 1.170 85 M CA -0.627 54.615 55.300 -0.097 0.000 1.053 85 M CB 0.352 32.726 32.600 -0.377 0.000 1.601 85 M HN 0.611 nan 8.290 nan 0.000 0.459 86 V N 2.651 122.690 119.914 0.208 0.000 3.158 86 V HA 0.692 4.761 4.120 -0.084 0.000 0.311 86 V C -0.639 175.625 176.094 0.284 0.000 1.181 86 V CA -1.079 61.380 62.300 0.266 0.000 1.054 86 V CB 1.679 33.641 31.823 0.232 0.000 1.085 86 V HN 0.947 nan 8.190 nan 0.000 0.446 87 N N -0.183 118.636 118.700 0.198 0.000 2.405 87 N HA 0.212 4.902 4.740 -0.084 0.000 0.269 87 N C 0.585 176.044 175.510 -0.085 0.000 1.249 87 N CA -0.344 52.806 53.050 0.166 0.000 0.974 87 N CB 0.502 39.068 38.487 0.131 0.000 1.204 87 N HN 0.770 nan 8.380 nan 0.000 0.565 88 F N 0.517 120.224 119.950 -0.405 0.000 2.095 88 F HA -0.167 4.308 4.527 -0.086 0.000 0.298 88 F C 1.458 177.092 175.800 -0.276 0.000 1.104 88 F CA 1.775 59.341 58.000 -0.723 0.000 1.232 88 F CB -0.284 38.416 39.000 -0.500 0.000 0.987 88 F HN 0.413 nan 8.300 nan 0.000 0.475 89 D N -0.001 120.264 120.400 -0.224 0.000 2.117 89 D HA -0.125 4.465 4.640 -0.084 0.000 0.197 89 D C 2.506 178.662 176.300 -0.239 0.000 0.987 89 D CA 1.502 55.353 54.000 -0.248 0.000 0.829 89 D CB -1.123 39.633 40.800 -0.073 0.000 0.961 89 D HN 0.449 nan 8.370 nan 0.000 0.460 90 G N -0.320 108.396 108.800 -0.140 0.000 2.422 90 G HA2 -0.308 3.601 3.960 -0.084 0.000 0.218 90 G HA3 -0.308 3.601 3.960 -0.084 0.000 0.218 90 G C 1.605 176.456 174.900 -0.082 0.000 1.146 90 G CA 0.693 45.743 45.100 -0.084 0.000 0.769 90 G HN 0.314 nan 8.290 nan 0.000 0.547 91 Y N 1.645 121.778 120.300 -0.278 0.000 2.145 91 Y HA -0.111 4.385 4.550 -0.089 0.000 0.286 91 Y C 3.074 178.787 175.900 -0.311 0.000 1.145 91 Y CA 1.862 59.812 58.100 -0.250 0.000 1.148 91 Y CB -0.512 37.675 38.460 -0.455 0.000 0.981 91 Y HN 0.226 nan 8.280 nan 0.000 0.507 92 S N -0.258 115.124 115.700 -0.531 0.000 2.382 92 S HA -0.141 4.278 4.470 -0.084 0.000 0.228 92 S C 1.958 176.355 174.600 -0.338 0.000 1.027 92 S CA 1.213 59.084 58.200 -0.549 0.000 0.991 92 S CB -0.691 62.100 63.200 -0.682 0.000 0.823 92 S HN 0.604 nan 8.310 nan 0.000 0.469 93 A N -1.057 121.607 122.820 -0.259 0.000 2.308 93 A HA 0.377 4.647 4.320 -0.084 0.000 0.217 93 A C 1.138 178.641 177.584 -0.134 0.000 1.216 93 A CA 0.453 52.388 52.037 -0.171 0.000 0.864 93 A CB -0.839 18.075 19.000 -0.142 0.000 0.902 93 A HN 0.725 nan 8.150 nan 0.000 0.499 94 c N 0.345 118.862 118.600 -0.137 0.000 4.424 94 c HA -0.129 4.390 4.570 -0.084 0.000 0.304 94 c C -0.179 173.880 174.090 -0.053 0.000 1.344 94 c CA 0.950 57.241 56.329 -0.064 0.000 2.033 94 c CB -2.611 39.872 42.510 -0.044 0.000 1.264 94 c HN 0.806 nan 8.230 nan 0.000 0.750 95 D N -1.144 119.205 120.400 -0.084 0.000 2.788 95 D HA 0.407 4.996 4.640 -0.084 0.000 0.247 95 D C 0.975 177.173 176.300 -0.171 0.000 1.236 95 D CA -0.539 53.362 54.000 -0.165 0.000 0.898 95 D CB 0.797 41.491 40.800 -0.177 0.000 1.401 95 D HN 0.537 nan 8.370 nan 0.000 0.549 96 H N 1.519 120.445 119.070 -0.241 0.000 2.525 96 H HA 0.118 4.623 4.556 -0.084 0.000 0.275 96 H C -0.021 175.205 175.328 -0.171 0.000 0.984 96 H CA 0.073 55.971 56.048 -0.250 0.000 1.264 96 H CB -0.555 28.823 29.762 -0.640 0.000 1.432 96 H HN 0.243 nan 8.280 nan 0.000 0.549 97 T N 2.893 117.094 114.554 -0.589 0.000 2.709 97 T HA -0.048 4.252 4.350 -0.084 0.000 0.269 97 T C 0.592 175.197 174.700 -0.158 0.000 1.008 97 T CA 1.236 63.135 62.100 -0.335 0.000 1.194 97 T CB -0.065 68.605 68.868 -0.330 0.000 0.986 97 T HN 0.568 nan 8.240 nan 0.000 0.508 98 S N 2.354 117.993 115.700 -0.103 0.000 3.146 98 S HA -0.216 4.203 4.470 -0.084 0.000 0.285 98 S C 0.981 175.538 174.600 -0.072 0.000 1.293 98 S CA 1.734 59.883 58.200 -0.084 0.000 1.137 98 S CB -0.734 62.422 63.200 -0.075 0.000 1.357 98 S HN 0.827 nan 8.310 nan 0.000 0.678 99 K N 0.132 120.500 120.400 -0.055 0.000 2.589 99 K HA 0.475 4.744 4.320 -0.084 0.000 0.198 99 K C 0.396 177.036 176.600 0.067 0.000 1.114 99 K CA 0.504 56.789 56.287 -0.004 0.000 1.070 99 K CB 1.669 34.166 32.500 -0.006 0.000 0.860 99 K HN 0.391 nan 8.250 nan 0.000 0.536 100 G N -0.116 108.708 108.800 0.041 0.000 2.559 100 G HA2 0.537 4.446 3.960 -0.084 0.000 0.291 100 G HA3 0.537 4.446 3.960 -0.084 0.000 0.291 100 G C -1.883 173.095 174.900 0.130 0.000 1.424 100 G CA -0.729 44.498 45.100 0.212 0.000 0.786 100 G HN -0.030 nan 8.290 nan 0.000 0.485 101 F N 0.438 120.492 119.950 0.173 0.000 2.495 101 F HA 0.573 5.050 4.527 -0.084 0.000 0.327 101 F C 0.574 176.404 175.800 0.051 0.000 1.103 101 F CA -1.189 56.891 58.000 0.135 0.000 0.949 101 F CB 2.347 41.434 39.000 0.146 0.000 1.142 101 F HN 0.381 nan 8.300 nan 0.000 0.457 102 K N 2.210 122.693 120.400 0.138 0.000 2.416 102 K HA 0.161 4.431 4.320 -0.084 0.000 0.283 102 K C 0.645 177.035 176.600 -0.350 0.000 1.037 102 K CA 0.021 56.107 56.287 -0.335 0.000 0.995 102 K CB 0.807 33.132 32.500 -0.291 0.000 0.938 102 K HN 0.732 nan 8.250 nan 0.000 0.475 103 R N 3.892 124.011 120.500 -0.635 0.000 2.076 103 R HA 0.257 4.547 4.340 -0.084 0.000 0.203 103 R C -0.417 175.228 176.300 -1.091 0.000 1.229 103 R CA 0.757 56.287 56.100 -0.950 0.000 1.094 103 R CB 0.399 29.881 30.300 -1.363 0.000 0.991 103 R HN 0.627 nan 8.270 nan 0.000 0.471 104 W N 0.174 121.107 121.300 -0.612 0.000 2.975 104 W HA 0.509 5.125 4.660 -0.075 0.000 0.342 104 W C -0.991 175.072 176.519 -0.759 0.000 1.168 104 W CA -0.676 56.095 57.345 -0.956 0.000 1.141 104 W CB 1.170 29.737 29.460 -1.488 0.000 1.445 104 W HN 0.007 nan 8.180 nan 0.000 0.560 105 E N 0.967 120.889 120.200 -0.465 0.000 2.220 105 E HA 0.277 4.577 4.350 -0.084 0.000 0.256 105 E C -1.215 175.428 176.600 0.072 0.000 0.881 105 E CA -0.350 55.960 56.400 -0.149 0.000 0.766 105 E CB 1.591 31.257 29.700 -0.057 0.000 1.187 105 E HN 0.166 nan 8.360 nan 0.000 0.419 106 c N 3.866 122.527 118.600 0.103 0.000 2.183 106 c HA 0.127 4.647 4.570 -0.084 0.000 0.409 106 c C 0.980 175.159 174.090 0.149 0.000 1.022 106 c CA -0.643 55.818 56.329 0.220 0.000 1.367 106 c CB -1.961 40.691 42.510 0.237 0.000 1.650 106 c HN 0.610 nan 8.230 nan 0.000 0.499 107 N N 0.474 119.259 118.700 0.142 0.000 2.204 107 N HA 0.053 4.743 4.740 -0.084 0.000 0.219 107 N C 0.299 175.863 175.510 0.090 0.000 1.151 107 N CA -0.053 53.053 53.050 0.092 0.000 0.867 107 N CB 0.060 38.593 38.487 0.076 0.000 1.043 107 N HN 0.432 nan 8.380 nan 0.000 0.516 108 R N 1.346 121.911 120.500 0.109 0.000 2.651 108 R HA 0.260 4.549 4.340 -0.084 0.000 0.282 108 R C -1.961 174.400 176.300 0.101 0.000 1.565 108 R CA -1.273 54.888 56.100 0.101 0.000 1.661 108 R CB 1.060 31.419 30.300 0.098 0.000 1.189 108 R HN 0.107 nan 8.270 nan 0.000 0.621 109 P HA -0.109 nan 4.420 nan 0.000 0.236 109 P C -0.084 177.006 177.300 -0.350 0.000 1.172 109 P CA 0.966 64.021 63.100 -0.074 0.000 0.759 109 P CB 0.335 31.957 31.700 -0.130 0.000 0.843 110 H N -0.838 118.303 119.070 0.118 0.000 2.651 110 H HA 0.172 4.680 4.556 -0.081 0.000 0.241 110 H C 0.568 176.006 175.328 0.182 0.000 1.225 110 H CA -0.401 55.695 56.048 0.080 0.000 0.942 110 H CB 0.268 30.054 29.762 0.039 0.000 1.996 110 H HN 0.137 nan 8.280 nan 0.000 0.600 111 S N 1.424 117.322 115.700 0.330 0.000 2.576 111 S HA 0.099 4.518 4.470 -0.084 0.000 0.272 111 S C -1.190 173.539 174.600 0.214 0.000 1.352 111 S CA -0.896 57.426 58.200 0.204 0.000 1.021 111 S CB 1.877 65.135 63.200 0.097 0.000 0.887 111 S HN 0.141 nan 8.310 nan 0.000 0.542 112 P HA -0.061 nan 4.420 nan 0.000 0.198 112 P C -0.139 177.176 177.300 0.025 0.000 1.020 112 P CA 0.656 63.800 63.100 0.073 0.000 0.835 112 P CB -0.536 31.184 31.700 0.033 0.000 0.659 113 N N 0.977 119.665 118.700 -0.020 0.000 2.429 113 N HA 0.274 4.963 4.740 -0.084 0.000 0.298 113 N C 0.964 176.403 175.510 -0.118 0.000 1.256 113 N CA 1.504 54.523 53.050 -0.051 0.000 1.090 113 N CB -1.254 37.205 38.487 -0.047 0.000 1.477 113 N HN 0.575 nan 8.380 nan 0.000 0.491 114 G N 2.275 110.956 108.800 -0.199 0.000 2.645 114 G HA2 -0.251 3.659 3.960 -0.084 0.000 0.246 114 G HA3 -0.251 3.659 3.960 -0.084 0.000 0.246 114 G C -2.553 171.937 174.900 -0.683 0.000 1.322 114 G CA -1.090 43.766 45.100 -0.407 0.000 0.898 114 G HN 0.375 nan 8.290 nan 0.000 0.573 115 P HA 0.334 nan 4.420 nan 0.000 0.269 115 P C 0.610 177.852 177.300 -0.096 0.000 1.209 115 P CA -0.484 62.514 63.100 -0.170 0.000 0.776 115 P CB 0.571 32.364 31.700 0.155 0.000 0.876 116 L N 3.036 124.219 121.223 -0.067 0.000 2.485 116 L HA 0.122 4.412 4.340 -0.084 0.000 0.275 116 L C 0.425 177.069 176.870 -0.377 0.000 1.207 116 L CA 0.402 55.110 54.840 -0.219 0.000 0.855 116 L CB 0.087 42.055 42.059 -0.152 0.000 1.114 116 L HN 0.344 nan 8.230 nan 0.000 0.485 117 K N 4.202 124.215 120.400 -0.644 0.000 2.427 117 K HA 0.487 4.757 4.320 -0.084 0.000 0.252 117 K C -1.747 174.231 176.600 -1.038 0.000 0.931 117 K CA -0.594 55.209 56.287 -0.806 0.000 0.793 117 K CB 1.502 33.516 32.500 -0.811 0.000 1.211 117 K HN 0.376 nan 8.250 nan 0.000 0.426 118 F N 0.694 120.201 119.950 -0.739 0.000 2.546 118 F HA 0.444 4.916 4.527 -0.091 0.000 0.320 118 F C -0.021 175.234 175.800 -0.909 0.000 1.076 118 F CA -0.642 56.815 58.000 -0.905 0.000 0.928 118 F CB 2.530 40.584 39.000 -1.575 0.000 1.189 118 F HN 0.301 nan 8.300 nan 0.000 0.465 119 S N 1.051 116.474 115.700 -0.461 0.000 2.526 119 S HA 0.541 4.961 4.470 -0.084 0.000 0.293 119 S C -1.379 173.137 174.600 -0.139 0.000 1.092 119 S CA -0.781 57.225 58.200 -0.324 0.000 0.980 119 S CB 2.126 65.203 63.200 -0.205 0.000 1.048 119 S HN 0.596 nan 8.310 nan 0.000 0.483 120 E N 1.663 121.760 120.200 -0.172 0.000 2.246 120 E HA 0.388 4.688 4.350 -0.084 0.000 0.266 120 E C -1.182 175.075 176.600 -0.571 0.000 0.880 120 E CA -0.625 55.647 56.400 -0.214 0.000 0.762 120 E CB 1.075 30.672 29.700 -0.173 0.000 1.180 120 E HN 0.438 nan 8.360 nan 0.000 0.416 121 K N 4.773 124.867 120.400 -0.509 0.000 2.213 121 K HA 0.260 4.530 4.320 -0.084 0.000 0.270 121 K C -0.996 175.097 176.600 -0.845 0.000 1.002 121 K CA -0.661 55.167 56.287 -0.766 0.000 0.868 121 K CB 0.464 32.649 32.500 -0.526 0.000 1.093 121 K HN 0.440 nan 8.250 nan 0.000 0.454 122 F N 5.075 124.667 119.950 -0.595 0.000 2.659 122 F HA 0.057 4.529 4.527 -0.091 0.000 0.360 122 F C 0.871 176.495 175.800 -0.294 0.000 1.218 122 F CA -0.249 57.309 58.000 -0.738 0.000 1.317 122 F CB -0.160 38.390 39.000 -0.750 0.000 1.697 122 F HN 0.459 nan 8.300 nan 0.000 0.637 123 Q N 0.148 119.940 119.800 -0.014 0.000 2.260 123 Q HA 0.385 4.675 4.340 -0.084 0.000 0.238 123 Q C 0.355 176.355 176.000 -0.000 0.000 0.948 123 Q CA -0.627 55.171 55.803 -0.007 0.000 0.895 123 Q CB 1.583 30.319 28.738 -0.004 0.000 1.218 123 Q HN 0.524 nan 8.270 nan 0.000 0.470 124 L N 0.073 121.178 121.223 -0.197 0.000 2.127 124 L HA 0.170 4.459 4.340 -0.084 0.000 0.203 124 L C 0.187 176.565 176.870 -0.819 0.000 1.080 124 L CA 0.796 55.289 54.840 -0.578 0.000 0.768 124 L CB 0.148 41.674 42.059 -0.888 0.000 0.924 124 L HN 0.571 nan 8.230 nan 0.000 0.444 125 F N -1.032 118.947 119.950 0.050 0.000 2.518 125 F HA 0.294 4.772 4.527 -0.082 0.000 0.323 125 F C 0.140 175.965 175.800 0.041 0.000 1.129 125 F CA -0.948 57.072 58.000 0.033 0.000 0.920 125 F CB 1.579 40.593 39.000 0.023 0.000 1.160 125 F HN -0.334 nan 8.300 nan 0.000 0.440 126 T N 4.261 118.933 114.554 0.196 0.000 2.832 126 T HA 0.167 4.467 4.350 -0.084 0.000 0.296 126 T C -1.482 173.309 174.700 0.152 0.000 0.968 126 T CA -0.941 61.249 62.100 0.150 0.000 1.107 126 T CB 1.095 70.028 68.868 0.109 0.000 0.916 126 T HN 0.430 nan 8.240 nan 0.000 0.517 127 P HA 0.182 nan 4.420 nan 0.000 0.249 127 P C -0.281 177.115 177.300 0.160 0.000 1.229 127 P CA 0.072 63.251 63.100 0.132 0.000 0.788 127 P CB 0.147 31.922 31.700 0.124 0.000 1.072 128 F N 0.536 120.497 119.950 0.018 0.000 2.532 128 F HA 0.494 4.971 4.527 -0.082 0.000 0.321 128 F C 0.380 176.166 175.800 -0.024 0.000 1.089 128 F CA -1.118 56.882 58.000 0.001 0.000 0.926 128 F CB 1.917 40.920 39.000 0.006 0.000 1.168 128 F HN -0.354 nan 8.300 nan 0.000 0.459 129 S N 5.564 120.775 115.700 -0.815 0.000 2.642 129 S HA -0.001 4.419 4.470 -0.084 0.000 0.308 129 S C 0.944 175.427 174.600 -0.196 0.000 1.255 129 S CA 0.277 58.166 58.200 -0.519 0.000 1.057 129 S CB -0.371 62.432 63.200 -0.663 0.000 0.785 129 S HN 0.843 nan 8.310 nan 0.000 0.500 130 L N 2.441 123.586 121.223 -0.130 0.000 4.044 130 L HA -0.272 4.018 4.340 -0.084 0.000 0.452 130 L C 1.275 178.018 176.870 -0.211 0.000 1.107 130 L CA 0.325 55.089 54.840 -0.127 0.000 0.957 130 L CB -2.429 39.569 42.059 -0.101 0.000 1.850 130 L HN 0.859 nan 8.230 nan 0.000 1.040 131 G N -0.699 108.045 108.800 -0.093 0.000 2.583 131 G HA2 0.290 4.200 3.960 -0.084 0.000 0.275 131 G HA3 0.290 4.200 3.960 -0.084 0.000 0.275 131 G C -0.441 174.197 174.900 -0.437 0.000 1.342 131 G CA -0.524 44.477 45.100 -0.165 0.000 1.030 131 G HN 0.118 nan 8.290 nan 0.000 0.520 132 F N 0.171 120.078 119.950 -0.072 0.000 2.410 132 F HA 0.367 4.846 4.527 -0.079 0.000 0.349 132 F C 0.805 176.440 175.800 -0.275 0.000 1.117 132 F CA -0.226 57.625 58.000 -0.247 0.000 1.104 132 F CB 1.469 40.313 39.000 -0.260 0.000 1.122 132 F HN 0.286 nan 8.300 nan 0.000 0.483 133 E N 3.026 123.044 120.200 -0.304 0.000 2.207 133 E HA 0.571 4.870 4.350 -0.084 0.000 0.270 133 E C -1.360 174.868 176.600 -0.621 0.000 0.927 133 E CA -0.814 55.424 56.400 -0.270 0.000 0.799 133 E CB 2.207 31.823 29.700 -0.140 0.000 1.172 133 E HN 0.328 nan 8.360 nan 0.000 0.404 134 F N 0.546 120.409 119.950 -0.145 0.000 2.593 134 F HA 0.537 5.016 4.527 -0.080 0.000 0.320 134 F C 0.223 175.983 175.800 -0.068 0.000 1.060 134 F CA -1.042 56.853 58.000 -0.175 0.000 0.940 134 F CB 1.497 40.335 39.000 -0.271 0.000 1.268 134 F HN 0.052 nan 8.300 nan 0.000 0.475 135 R N 0.979 121.631 120.500 0.254 0.000 2.686 135 R HA 0.463 4.752 4.340 -0.084 0.000 0.283 135 R C -2.967 173.407 176.300 0.125 0.000 0.978 135 R CA -2.370 53.811 56.100 0.135 0.000 0.897 135 R CB 1.856 32.228 30.300 0.119 0.000 1.192 135 R HN 0.221 nan 8.270 nan 0.000 0.457 136 P HA 0.046 nan 4.420 nan 0.000 0.266 136 P C 0.660 177.954 177.300 -0.011 0.000 1.195 136 P CA 0.781 63.862 63.100 -0.031 0.000 0.768 136 P CB 0.511 32.188 31.700 -0.038 0.000 0.838 137 G N 0.872 109.624 108.800 -0.080 0.000 2.162 137 G HA2 -0.267 3.643 3.960 -0.084 0.000 0.260 137 G HA3 -0.267 3.643 3.960 -0.084 0.000 0.260 137 G C 0.216 175.221 174.900 0.176 0.000 0.976 137 G CA -0.032 45.098 45.100 0.050 0.000 0.655 137 G HN 0.528 nan 8.290 nan 0.000 0.533 138 R N 0.348 120.919 120.500 0.118 0.000 2.787 138 R HA 0.717 5.006 4.340 -0.084 0.000 0.271 138 R C 0.039 176.333 176.300 -0.010 0.000 0.993 138 R CA -0.521 55.601 56.100 0.036 0.000 0.993 138 R CB 0.997 31.267 30.300 -0.050 0.000 1.155 138 R HN 0.414 nan 8.270 nan 0.000 0.486 139 E N 1.052 121.072 120.200 -0.300 0.000 2.195 139 E HA 0.360 4.660 4.350 -0.084 0.000 0.271 139 E C -1.072 174.901 176.600 -1.045 0.000 0.923 139 E CA -0.576 55.561 56.400 -0.439 0.000 0.790 139 E CB 1.688 31.169 29.700 -0.365 0.000 1.155 139 E HN 0.361 nan 8.360 nan 0.000 0.402 140 Y N 0.796 120.698 120.300 -0.664 0.000 2.536 140 Y HA 0.523 5.021 4.550 -0.086 0.000 0.347 140 Y C -0.701 174.615 175.900 -0.972 0.000 1.000 140 Y CA -0.921 56.821 58.100 -0.597 0.000 1.051 140 Y CB 1.339 39.770 38.460 -0.048 0.000 1.259 140 Y HN 0.383 nan 8.280 nan 0.000 0.468 141 F N 0.752 120.670 119.950 -0.053 0.000 2.576 141 F HA 0.649 5.124 4.527 -0.086 0.000 0.313 141 F C -1.370 174.365 175.800 -0.107 0.000 1.078 141 F CA -1.530 56.442 58.000 -0.046 0.000 0.921 141 F CB 1.529 40.454 39.000 -0.124 0.000 1.232 141 F HN 0.252 nan 8.300 nan 0.000 0.459 142 Y N 2.869 123.506 120.300 0.562 0.000 2.442 142 Y HA 0.766 5.271 4.550 -0.075 0.000 0.344 142 Y C -0.176 176.113 175.900 0.647 0.000 0.976 142 Y CA -1.354 57.048 58.100 0.503 0.000 1.040 142 Y CB 2.158 40.892 38.460 0.456 0.000 1.228 142 Y HN 0.556 nan 8.280 nan 0.000 0.451 143 I N -0.633 120.329 120.570 0.653 0.000 3.074 143 I HA 0.967 5.087 4.170 -0.084 0.000 0.310 143 I C -0.894 175.522 176.117 0.498 0.000 1.153 143 I CA -0.997 60.645 61.300 0.572 0.000 0.993 143 I CB 2.703 40.920 38.000 0.362 0.000 1.237 143 I HN 0.530 nan 8.210 nan 0.000 0.443 144 S N 1.366 117.338 115.700 0.452 0.000 2.595 144 S HA 0.824 5.244 4.470 -0.084 0.000 0.281 144 S C -0.688 174.122 174.600 0.350 0.000 1.117 144 S CA -0.489 57.921 58.200 0.350 0.000 0.873 144 S CB 1.657 64.992 63.200 0.225 0.000 1.108 144 S HN 0.989 nan 8.310 nan 0.000 0.477 145 S N 0.550 116.491 115.700 0.402 0.000 2.532 145 S HA 0.803 5.223 4.470 -0.084 0.000 0.299 145 S C -0.075 174.777 174.600 0.419 0.000 1.105 145 S CA -0.771 57.643 58.200 0.356 0.000 1.018 145 S CB 1.112 64.481 63.200 0.282 0.000 1.021 145 S HN 1.472 nan 8.310 nan 0.000 0.483 146 A N 3.200 126.247 122.820 0.378 0.000 2.462 146 A HA 0.476 4.745 4.320 -0.084 0.000 0.243 146 A C 1.111 178.739 177.584 0.073 0.000 1.076 146 A CA -0.636 51.498 52.037 0.162 0.000 0.773 146 A CB -0.368 18.678 19.000 0.077 0.000 1.010 146 A HN 0.950 nan 8.150 nan 0.000 0.493 147 I N 2.580 123.140 120.570 -0.018 0.000 2.133 147 I HA -0.040 4.079 4.170 -0.084 0.000 0.238 147 I C -0.860 175.258 176.117 0.002 0.000 1.074 147 I CA 0.663 61.968 61.300 0.008 0.000 1.342 147 I CB -1.135 36.857 38.000 -0.013 0.000 1.053 147 I HN 0.541 nan 8.210 nan 0.000 0.404 151 N N 1.124 119.857 118.700 0.055 0.000 2.454 151 N HA 0.187 4.877 4.740 -0.084 0.000 0.177 151 N C 1.294 176.832 175.510 0.047 0.000 1.049 151 N CA 1.092 54.172 53.050 0.051 0.000 0.887 151 N CB 1.322 39.851 38.487 0.070 0.000 1.095 151 N HN 0.634 nan 8.380 nan 0.000 0.446 152 G N -0.089 108.744 108.800 0.054 0.000 4.226 152 G HA2 -0.038 3.871 3.960 -0.084 0.000 0.220 152 G HA3 -0.038 3.871 3.960 -0.084 0.000 0.220 152 G C 0.161 175.087 174.900 0.043 0.000 0.817 152 G CA -0.199 44.926 45.100 0.041 0.000 0.879 152 G HN 0.118 nan 8.290 nan 0.000 0.669 153 R N -0.435 120.104 120.500 0.064 0.000 3.953 153 R HA -0.214 4.076 4.340 -0.084 0.000 0.340 153 R C 1.736 178.060 176.300 0.040 0.000 1.195 153 R CA 1.411 57.549 56.100 0.064 0.000 0.929 153 R CB -1.381 28.946 30.300 0.045 0.000 1.402 153 R HN 0.548 nan 8.270 nan 0.000 0.540 154 R N 0.595 121.118 120.500 0.038 0.000 0.783 154 R HA 0.122 4.411 4.340 -0.084 0.000 0.060 154 R C 0.517 176.827 176.300 0.018 0.000 0.533 154 R CA 0.594 56.707 56.100 0.020 0.000 2.119 154 R CB -0.171 30.142 30.300 0.023 0.000 0.516 154 R HN -0.059 nan 8.270 nan 0.000 0.787 155 S N 2.050 117.762 115.700 0.020 0.000 3.024 155 S HA 0.056 4.475 4.470 -0.084 0.000 0.316 155 S C 0.438 175.060 174.600 0.036 0.000 1.197 155 S CA -0.631 57.577 58.200 0.014 0.000 1.097 155 S CB -0.973 62.237 63.200 0.017 0.000 1.471 155 S HN 0.432 nan 8.310 nan 0.000 0.543 156 c N 3.119 121.742 118.600 0.037 0.000 2.705 156 c HA 0.440 4.960 4.570 -0.084 0.000 0.382 156 c C 0.692 174.811 174.090 0.048 0.000 1.322 156 c CA -1.358 55.015 56.329 0.074 0.000 2.290 156 c CB -0.884 41.689 42.510 0.104 0.000 2.650 156 c HN 0.640 nan 8.230 nan 0.000 0.695 157 L N 2.805 124.033 121.223 0.008 0.000 2.371 157 L HA 0.472 4.762 4.340 -0.084 0.000 0.272 157 L C 0.512 177.426 176.870 0.073 0.000 1.124 157 L CA 0.304 55.048 54.840 -0.161 0.000 0.816 157 L CB 0.384 41.993 42.059 -0.750 0.000 1.129 157 L HN 0.976 nan 8.230 nan 0.000 0.448 158 K N 2.859 123.376 120.400 0.195 0.000 2.533 158 K HA 0.801 5.071 4.320 -0.084 0.000 0.272 158 K C -1.783 175.159 176.600 0.571 0.000 0.985 158 K CA -1.034 55.522 56.287 0.447 0.000 0.876 158 K CB 2.418 35.071 32.500 0.254 0.000 1.452 158 K HN 0.313 nan 8.250 nan 0.000 0.439 159 L N 0.579 122.253 121.223 0.753 0.000 2.455 159 L HA 0.503 4.792 4.340 -0.084 0.000 0.264 159 L C -1.599 175.602 176.870 0.551 0.000 0.968 159 L CA -0.341 54.813 54.840 0.523 0.000 0.827 159 L CB 2.162 44.466 42.059 0.408 0.000 1.317 159 L HN 0.774 nan 8.230 nan 0.000 0.407 160 K N 4.223 124.823 120.400 0.333 0.000 2.244 160 K HA 0.691 4.961 4.320 -0.084 0.000 0.260 160 K C -1.840 174.800 176.600 0.067 0.000 0.951 160 K CA -0.570 55.771 56.287 0.090 0.000 0.826 160 K CB 1.839 34.369 32.500 0.050 0.000 1.108 160 K HN 0.546 nan 8.250 nan 0.000 0.433 161 V N 5.463 125.357 119.914 -0.034 0.000 2.417 161 V HA 0.348 4.417 4.120 -0.084 0.000 0.291 161 V C -0.817 175.259 176.094 -0.031 0.000 1.024 161 V CA -0.887 61.385 62.300 -0.048 0.000 0.861 161 V CB 1.036 32.843 31.823 -0.027 0.000 0.985 161 V HN 0.640 nan 8.190 nan 0.000 0.436 162 F N 6.252 126.083 119.950 -0.198 0.000 2.361 162 F HA 0.602 5.077 4.527 -0.088 0.000 0.364 162 F C -0.187 175.491 175.800 -0.203 0.000 1.117 162 F CA -1.169 56.738 58.000 -0.155 0.000 1.071 162 F CB 1.341 40.306 39.000 -0.058 0.000 1.188 162 F HN 0.250 nan 8.300 nan 0.000 0.464 163 V N 7.720 127.399 119.914 -0.391 0.000 2.389 163 V HA 0.306 4.375 4.120 -0.084 0.000 0.264 163 V C 0.658 176.268 176.094 -0.807 0.000 1.049 163 V CA -0.597 61.398 62.300 -0.508 0.000 0.932 163 V CB 0.132 31.852 31.823 -0.172 0.000 1.011 163 V HN 0.623 nan 8.190 nan 0.000 0.475 164 R N 6.421 126.409 120.500 -0.852 0.000 2.698 164 R HA 0.166 4.455 4.340 -0.084 0.000 0.266 164 R C -2.160 173.911 176.300 -0.382 0.000 1.026 164 R CA -1.107 54.528 56.100 -0.775 0.000 1.102 164 R CB 0.211 30.247 30.300 -0.441 0.000 0.978 164 R HN 0.472 nan 8.270 nan 0.000 0.436 165 P HA -0.060 nan 4.420 nan 0.000 0.271 165 P C 0.653 177.908 177.300 -0.075 0.000 1.233 165 P CA 0.004 63.050 63.100 -0.091 0.000 0.789 165 P CB 0.472 32.166 31.700 -0.010 0.000 0.951 166 T N -1.375 113.154 114.554 -0.042 0.000 2.759 166 T HA -0.252 4.047 4.350 -0.084 0.000 0.269 166 T C 1.588 176.276 174.700 -0.020 0.000 1.042 166 T CA 1.861 63.943 62.100 -0.030 0.000 1.140 166 T CB -1.196 67.665 68.868 -0.012 0.000 0.864 166 T HN 0.414 nan 8.240 nan 0.000 0.455 167 N N 1.349 120.043 118.700 -0.011 0.000 2.149 167 N HA -0.109 4.580 4.740 -0.084 0.000 0.188 167 N C 1.832 177.339 175.510 -0.005 0.000 1.019 167 N CA 1.700 54.749 53.050 -0.002 0.000 0.857 167 N CB -0.481 38.011 38.487 0.008 0.000 0.997 167 N HN 0.467 nan 8.380 nan 0.000 0.426 168 S N -0.970 114.721 115.700 -0.016 0.000 2.414 168 S HA 0.044 4.463 4.470 -0.084 0.000 0.227 168 S C 0.723 175.308 174.600 -0.024 0.000 1.022 168 S CA 0.357 58.547 58.200 -0.016 0.000 0.958 168 S CB -0.120 63.064 63.200 -0.026 0.000 0.797 168 S HN 0.419 nan 8.310 nan 0.000 0.493 169 c N 4.787 123.363 118.600 -0.040 0.000 2.645 169 c HA 0.404 4.924 4.570 -0.084 0.000 0.451 169 c C 0.383 174.464 174.090 -0.015 0.000 1.018 169 c CA -0.833 55.475 56.329 -0.034 0.000 1.180 169 c CB -2.426 40.052 42.510 -0.054 0.000 1.563 169 c HN 0.468 nan 8.230 nan 0.000 0.551 170 M N 0.000 119.597 119.600 -0.005 0.000 2.572 170 M HA 0.000 4.430 4.480 -0.084 0.000 0.227 170 M CA 0.000 55.301 55.300 0.001 0.000 0.988 170 M CB 0.000 32.602 32.600 0.004 0.000 1.302 170 M HN 0.000 nan 8.290 nan 0.000 0.411