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 2pks_1_B DATA FIRST_RESID 37 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR KSPQELLcGA SLISDRWVLT AAHcLLYPPW DATA SEQUENCE DKNFTENDLL VRIGKHSRTR YERNIEKISM LEKIYIHPRY NWRENLDRDI DATA SEQUENCE ALMKLKKPVA FSDYIHPVCL PDRETAASLL QAGYKGRVTG WGNLKET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 37 I HA 0.000 nan 4.170 nan 0.000 0.288 37 I C 0.000 176.122 176.117 0.008 0.000 1.063 37 I CA 0.000 61.300 61.300 0.001 0.000 1.566 37 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 38 V N 5.762 125.683 119.914 0.012 0.000 2.394 38 V HA 0.473 4.569 4.120 -0.041 0.000 0.282 38 V C 0.614 176.713 176.094 0.009 0.000 1.031 38 V CA -0.295 62.013 62.300 0.013 0.000 0.881 38 V CB 1.138 32.972 31.823 0.018 0.000 0.982 38 V HN 0.842 nan 8.190 nan 0.000 0.451 39 E N 2.160 122.365 120.200 0.008 0.000 2.358 39 E HA -0.156 4.169 4.350 -0.041 0.000 0.246 39 E C 0.336 176.938 176.600 0.002 0.000 1.127 39 E CA 0.970 57.373 56.400 0.006 0.000 0.726 39 E CB -1.092 28.613 29.700 0.008 0.000 1.272 39 E HN 1.007 nan 8.360 nan 0.000 0.390 40 G N -0.828 107.971 108.800 -0.003 0.000 3.075 40 G HA2 0.724 4.659 3.960 -0.041 0.000 0.253 40 G HA3 0.724 4.659 3.960 -0.041 0.000 0.253 40 G C -0.303 174.591 174.900 -0.009 0.000 1.353 40 G CA -0.044 45.051 45.100 -0.009 0.000 1.051 40 G HN 0.084 nan 8.290 nan 0.000 0.553 41 S N -0.779 114.913 115.700 -0.014 0.000 2.726 41 S HA 0.517 4.962 4.470 -0.041 0.000 0.308 41 S C -1.279 173.311 174.600 -0.018 0.000 1.115 41 S CA -0.624 57.571 58.200 -0.008 0.000 0.965 41 S CB 1.595 64.794 63.200 -0.002 0.000 1.145 41 S HN 0.494 nan 8.310 nan 0.000 0.532 42 D N 1.842 122.241 120.400 -0.002 0.000 2.390 42 D HA 0.467 5.082 4.640 -0.041 0.000 0.249 42 D C 0.253 176.565 176.300 0.020 0.000 1.144 42 D CA 0.179 54.180 54.000 0.001 0.000 0.880 42 D CB 0.529 41.358 40.800 0.048 0.000 1.182 42 D HN 0.644 nan 8.370 nan 0.000 0.451 43 A N 2.916 125.735 122.820 -0.002 0.000 2.448 43 A HA 0.158 4.454 4.320 -0.041 0.000 0.239 43 A C 0.508 178.202 177.584 0.182 0.000 1.080 43 A CA -0.238 51.825 52.037 0.044 0.000 0.779 43 A CB 0.215 19.201 19.000 -0.023 0.000 1.026 43 A HN 0.572 nan 8.150 nan 0.000 0.499 44 E N 0.612 120.866 120.200 0.090 0.000 2.314 44 E HA 0.310 4.636 4.350 -0.041 0.000 0.262 44 E C -0.319 176.291 176.600 0.017 0.000 1.093 44 E CA -0.817 55.614 56.400 0.051 0.000 0.908 44 E CB 0.556 30.255 29.700 -0.001 0.000 1.091 44 E HN 0.463 nan 8.360 nan 0.000 0.425 45 I N 1.450 121.956 120.570 -0.106 0.000 2.710 45 I HA -0.006 4.139 4.170 -0.041 0.000 0.286 45 I C 1.561 177.660 176.117 -0.031 0.000 1.181 45 I CA 0.946 62.176 61.300 -0.116 0.000 1.430 45 I CB -0.471 37.467 38.000 -0.103 0.000 1.367 45 I HN 0.962 nan 8.210 nan 0.000 0.577 46 G N 5.126 113.934 108.800 0.014 0.000 2.189 46 G HA2 -0.356 3.579 3.960 -0.041 0.000 0.267 46 G HA3 -0.356 3.579 3.960 -0.041 0.000 0.267 46 G C 0.990 175.778 174.900 -0.187 0.000 0.975 46 G CA 0.652 45.689 45.100 -0.105 0.000 0.644 46 G HN 0.625 nan 8.290 nan 0.000 0.537 47 M N 0.069 119.585 119.600 -0.140 0.000 2.374 47 M HA 0.222 4.677 4.480 -0.041 0.000 0.264 47 M C 1.426 177.545 176.300 -0.302 0.000 1.067 47 M CA 1.925 57.130 55.300 -0.159 0.000 1.103 47 M CB 0.211 32.768 32.600 -0.072 0.000 1.402 47 M HN 0.332 nan 8.290 nan 0.000 0.444 48 S N 0.023 115.452 115.700 -0.452 0.000 2.539 48 S HA 0.303 4.749 4.470 -0.041 0.000 0.185 48 S C -2.121 171.863 174.600 -1.027 0.000 1.181 48 S CA -1.016 56.712 58.200 -0.786 0.000 1.216 48 S CB 0.429 63.422 63.200 -0.344 0.000 1.476 48 S HN 0.202 nan 8.310 nan 0.000 0.395 49 P HA 0.041 nan 4.420 nan 0.000 0.239 49 P C 0.485 177.614 177.300 -0.285 0.000 1.184 49 P CA 0.401 63.189 63.100 -0.521 0.000 0.760 49 P CB -0.423 31.044 31.700 -0.389 0.000 0.884 50 W N -1.365 119.960 121.300 0.043 0.000 3.103 50 W HA 0.433 5.074 4.660 -0.033 0.000 0.325 50 W C 0.598 177.150 176.519 0.055 0.000 1.170 50 W CA -0.585 56.778 57.345 0.030 0.000 1.712 50 W CB -1.300 28.164 29.460 0.006 0.000 1.068 50 W HN -0.183 nan 8.180 nan 0.000 0.592 51 Q N 2.367 122.221 119.800 0.090 0.000 2.289 51 Q HA 0.320 4.635 4.340 -0.041 0.000 0.273 51 Q C -0.729 175.407 176.000 0.227 0.000 1.029 51 Q CA 0.331 56.217 55.803 0.140 0.000 0.896 51 Q CB 0.906 29.611 28.738 -0.053 0.000 1.182 51 Q HN 0.103 nan 8.270 nan 0.000 0.385 52 V N 5.478 125.556 119.914 0.273 0.000 2.769 52 V HA 0.474 4.570 4.120 -0.041 0.000 0.312 52 V C -0.435 175.882 176.094 0.372 0.000 1.061 52 V CA -0.924 61.541 62.300 0.275 0.000 0.931 52 V CB 2.013 33.957 31.823 0.202 0.000 1.010 52 V HN 0.947 nan 8.190 nan 0.000 0.433 53 M N 4.245 124.000 119.600 0.259 0.000 2.227 53 M HA 0.544 5.000 4.480 -0.041 0.000 0.335 53 M C -1.410 174.970 176.300 0.132 0.000 1.053 53 M CA -0.576 54.834 55.300 0.183 0.000 0.973 53 M CB 1.174 33.696 32.600 -0.130 0.000 1.623 53 M HN 0.548 nan 8.290 nan 0.000 0.434 54 L N 5.462 126.762 121.223 0.128 0.000 2.313 54 L HA 0.348 4.664 4.340 -0.041 0.000 0.282 54 L C -1.286 175.633 176.870 0.082 0.000 1.092 54 L CA -0.055 54.827 54.840 0.071 0.000 0.831 54 L CB 0.514 42.575 42.059 0.005 0.000 1.159 54 L HN 0.648 nan 8.230 nan 0.000 0.442 55 F N 4.258 124.144 119.950 -0.106 0.000 2.518 55 F HA 0.421 4.933 4.527 -0.024 0.000 0.323 55 F C 0.240 175.957 175.800 -0.138 0.000 1.129 55 F CA -0.759 57.169 58.000 -0.120 0.000 0.920 55 F CB 1.237 40.177 39.000 -0.100 0.000 1.160 55 F HN 0.319 nan 8.300 nan 0.000 0.440 56 R N 5.267 125.429 120.500 -0.563 0.000 2.401 56 R HA 0.121 4.437 4.340 -0.041 0.000 0.299 56 R C 1.098 177.229 176.300 -0.281 0.000 1.064 56 R CA 0.106 55.950 56.100 -0.425 0.000 1.000 56 R CB 0.933 30.966 30.300 -0.445 0.000 0.973 56 R HN 0.845 nan 8.270 nan 0.000 0.438 57 K N 1.219 121.571 120.400 -0.079 0.000 1.984 57 K HA -0.148 4.148 4.320 -0.041 0.000 0.209 57 K C 2.059 178.645 176.600 -0.023 0.000 1.046 57 K CA 1.816 58.106 56.287 0.004 0.000 0.934 57 K CB -0.154 32.366 32.500 0.033 0.000 0.717 57 K HN 0.688 nan 8.250 nan 0.000 0.438 58 S N 2.118 117.812 115.700 -0.010 0.000 2.531 58 S HA -0.137 4.308 4.470 -0.041 0.000 0.235 58 S C -1.530 173.058 174.600 -0.019 0.000 1.061 58 S CA 0.847 59.051 58.200 0.007 0.000 1.250 58 S CB -2.116 61.113 63.200 0.050 0.000 1.183 58 S HN 0.156 nan 8.310 nan 0.000 0.413 59 P HA 0.312 nan 4.420 nan 0.000 0.274 59 P C -1.126 176.084 177.300 -0.149 0.000 1.504 59 P CA -0.252 62.810 63.100 -0.063 0.000 1.011 59 P CB -0.002 31.669 31.700 -0.048 0.000 1.366 60 Q N 3.115 122.830 119.800 -0.141 0.000 3.448 60 Q HA -0.102 4.213 4.340 -0.041 0.000 0.375 60 Q C 0.232 175.942 176.000 -0.483 0.000 1.050 60 Q CA 1.402 57.048 55.803 -0.261 0.000 1.262 60 Q CB -0.317 28.470 28.738 0.081 0.000 0.969 60 Q HN 0.602 nan 8.270 nan 0.000 0.434 61 E N 0.924 120.421 120.200 -1.172 0.000 2.398 61 E HA 0.263 4.588 4.350 -0.041 0.000 0.280 61 E C -1.586 174.482 176.600 -0.886 0.000 1.122 61 E CA -1.022 54.889 56.400 -0.815 0.000 0.873 61 E CB 0.226 29.728 29.700 -0.330 0.000 1.294 61 E HN 0.296 nan 8.360 nan 0.000 0.435 62 L N 2.310 123.342 121.223 -0.319 0.000 2.513 62 L HA 0.145 4.461 4.340 -0.041 0.000 0.272 62 L C 0.039 176.830 176.870 -0.133 0.000 1.187 62 L CA 0.097 54.874 54.840 -0.105 0.000 0.895 62 L CB 0.444 42.518 42.059 0.026 0.000 1.147 62 L HN 0.801 nan 8.230 nan 0.000 0.483 63 L N 4.260 125.406 121.223 -0.128 0.000 2.200 63 L HA 0.198 4.514 4.340 -0.041 0.000 0.200 63 L C 0.147 177.012 176.870 -0.007 0.000 1.072 63 L CA 0.468 55.233 54.840 -0.124 0.000 0.787 63 L CB 0.489 42.392 42.059 -0.260 0.000 0.957 63 L HN 0.755 nan 8.230 nan 0.000 0.459 64 c N -2.312 116.311 118.600 0.038 0.000 3.216 64 c HA 0.524 5.070 4.570 -0.041 0.000 0.346 64 c C 0.322 174.500 174.090 0.146 0.000 1.384 64 c CA -0.850 55.525 56.329 0.077 0.000 1.208 64 c CB 0.880 43.398 42.510 0.012 0.000 1.483 64 c HN 0.501 nan 8.230 nan 0.000 0.453 65 G N 0.165 109.055 108.800 0.149 0.000 2.522 65 G HA2 0.903 4.839 3.960 -0.041 0.000 0.304 65 G HA3 0.903 4.839 3.960 -0.041 0.000 0.304 65 G C -0.559 174.421 174.900 0.134 0.000 1.210 65 G CA 0.449 45.663 45.100 0.190 0.000 0.960 65 G HN 1.790 nan 8.290 nan 0.000 0.497 66 A N -1.006 121.905 122.820 0.152 0.000 2.483 66 A HA 0.824 5.119 4.320 -0.041 0.000 0.294 66 A C -0.510 177.169 177.584 0.158 0.000 1.077 66 A CA 0.175 52.288 52.037 0.128 0.000 0.633 66 A CB 0.920 19.994 19.000 0.124 0.000 1.318 66 A HN 2.197 nan 8.150 nan 0.000 0.455 67 S N -0.580 115.211 115.700 0.153 0.000 2.536 67 S HA 0.647 5.093 4.470 -0.041 0.000 0.271 67 S C -1.280 173.427 174.600 0.177 0.000 1.134 67 S CA -0.544 57.767 58.200 0.186 0.000 0.897 67 S CB 1.342 64.624 63.200 0.137 0.000 1.094 67 S HN 1.989 nan 8.310 nan 0.000 0.473 68 L N 3.780 125.132 121.223 0.215 0.000 2.290 68 L HA 0.612 4.928 4.340 -0.041 0.000 0.284 68 L C 0.446 177.402 176.870 0.144 0.000 1.078 68 L CA -0.226 54.728 54.840 0.190 0.000 0.815 68 L CB 0.570 42.745 42.059 0.193 0.000 1.162 68 L HN 0.889 nan 8.230 nan 0.000 0.435 69 I N 1.001 121.657 120.570 0.143 0.000 4.403 69 I HA 0.435 4.580 4.170 -0.041 0.000 0.331 69 I C 0.304 176.492 176.117 0.118 0.000 1.327 69 I CA 0.282 61.634 61.300 0.086 0.000 1.175 69 I CB 0.248 38.285 38.000 0.062 0.000 1.165 69 I HN 0.602 nan 8.210 nan 0.000 0.413 70 S N 0.555 116.384 115.700 0.216 0.000 2.724 70 S HA 0.221 4.666 4.470 -0.041 0.000 0.278 70 S C -0.108 174.707 174.600 0.359 0.000 1.190 70 S CA 0.049 58.415 58.200 0.278 0.000 0.860 70 S CB 0.919 64.313 63.200 0.323 0.000 1.206 70 S HN 0.252 nan 8.310 nan 0.000 0.507 71 D N 0.039 120.651 120.400 0.352 0.000 2.312 71 D HA 0.004 4.619 4.640 -0.041 0.000 0.211 71 D C 1.240 177.595 176.300 0.093 0.000 0.964 71 D CA 0.680 54.807 54.000 0.211 0.000 0.877 71 D CB -0.192 40.550 40.800 -0.096 0.000 0.924 71 D HN 0.528 nan 8.370 nan 0.000 0.515 72 R N -1.878 118.660 120.500 0.062 0.000 2.509 72 R HA 0.204 4.519 4.340 -0.041 0.000 0.297 72 R C -0.597 175.517 176.300 -0.310 0.000 0.951 72 R CA -0.362 55.644 56.100 -0.158 0.000 1.103 72 R CB 0.666 30.793 30.300 -0.289 0.000 1.283 72 R HN 0.038 nan 8.270 nan 0.000 0.534 73 W N 0.565 121.916 121.300 0.084 0.000 2.532 73 W HA 0.468 5.103 4.660 -0.041 0.000 0.321 73 W C -0.689 175.877 176.519 0.079 0.000 1.037 73 W CA -0.674 56.714 57.345 0.073 0.000 1.220 73 W CB 1.747 31.235 29.460 0.047 0.000 1.361 73 W HN -0.346 nan 8.180 nan 0.000 0.468 74 V N 5.132 125.239 119.914 0.320 0.000 2.604 74 V HA 0.464 4.559 4.120 -0.041 0.000 0.305 74 V C -0.789 175.436 176.094 0.218 0.000 1.043 74 V CA -1.057 61.377 62.300 0.225 0.000 0.888 74 V CB 1.650 33.570 31.823 0.162 0.000 0.995 74 V HN 0.358 nan 8.190 nan 0.000 0.429 75 L N 4.302 125.620 121.223 0.159 0.000 2.334 75 L HA 0.915 5.230 4.340 -0.041 0.000 0.276 75 L C -0.143 176.779 176.870 0.086 0.000 1.014 75 L CA 0.774 55.684 54.840 0.116 0.000 0.815 75 L CB 2.097 44.200 42.059 0.074 0.000 1.268 75 L HN 0.810 nan 8.230 nan 0.000 0.428 76 T N 2.592 117.182 114.554 0.060 0.000 2.731 76 T HA 0.776 5.101 4.350 -0.041 0.000 0.300 76 T C -1.361 173.320 174.700 -0.031 0.000 1.283 76 T CA -0.081 62.031 62.100 0.021 0.000 1.005 76 T CB 1.242 70.123 68.868 0.023 0.000 1.420 76 T HN 0.905 nan 8.240 nan 0.000 0.503 77 A N 0.985 123.746 122.820 -0.099 0.000 2.366 77 A HA 0.671 4.966 4.320 -0.041 0.000 0.272 77 A C 1.575 179.019 177.584 -0.234 0.000 1.135 77 A CA 0.336 52.267 52.037 -0.177 0.000 0.804 77 A CB 0.043 18.866 19.000 -0.295 0.000 1.064 77 A HN 1.209 nan 8.150 nan 0.000 0.499 78 A N 1.757 124.408 122.820 -0.282 0.000 1.917 78 A HA -0.223 4.072 4.320 -0.041 0.000 0.219 78 A C 1.838 179.263 177.584 -0.264 0.000 1.182 78 A CA 1.948 53.742 52.037 -0.405 0.000 0.633 78 A CB -1.131 17.312 19.000 -0.929 0.000 0.819 78 A HN 1.150 nan 8.150 nan 0.000 0.448 79 H N -1.486 117.485 119.070 -0.164 0.000 2.543 79 H HA -0.101 4.430 4.556 -0.041 0.000 0.286 79 H C 1.695 177.122 175.328 0.164 0.000 1.037 79 H CA 1.359 57.474 56.048 0.112 0.000 1.250 79 H CB -0.719 29.058 29.762 0.025 0.000 1.373 79 H HN 0.459 nan 8.280 nan 0.000 0.580 80 c N 0.724 119.214 118.600 -0.184 0.000 2.464 80 c HA 0.096 4.641 4.570 -0.041 0.000 0.278 80 c C 2.898 177.113 174.090 0.209 0.000 1.375 80 c CA -0.004 56.324 56.329 -0.002 0.000 1.761 80 c CB -0.695 41.752 42.510 -0.105 0.000 1.944 80 c HN 0.516 nan 8.230 nan 0.000 0.509 81 L N -0.746 120.588 121.223 0.186 0.000 2.187 81 L HA 0.213 4.528 4.340 -0.041 0.000 0.197 81 L C 0.556 177.595 176.870 0.281 0.000 1.090 81 L CA 0.752 55.752 54.840 0.267 0.000 0.781 81 L CB -0.400 41.753 42.059 0.157 0.000 0.956 81 L HN 0.193 nan 8.230 nan 0.000 0.463 82 L N -0.065 121.306 121.223 0.247 0.000 2.295 82 L HA 0.331 4.647 4.340 -0.041 0.000 0.281 82 L C -1.473 175.586 176.870 0.316 0.000 1.018 82 L CA -0.278 54.683 54.840 0.203 0.000 0.841 82 L CB 0.879 43.069 42.059 0.219 0.000 1.218 82 L HN 0.025 nan 8.230 nan 0.000 0.424 83 Y N 7.397 127.712 120.300 0.025 0.000 2.475 83 Y HA 0.447 4.973 4.550 -0.041 0.000 0.343 83 Y C -2.361 173.425 175.900 -0.190 0.000 1.068 83 Y CA -2.073 55.994 58.100 -0.055 0.000 1.307 83 Y CB 1.366 39.890 38.460 0.107 0.000 1.097 83 Y HN 0.505 nan 8.280 nan 0.000 0.530 84 P HA -0.123 nan 4.420 nan 0.000 0.215 84 P C -1.409 175.583 177.300 -0.514 0.000 1.157 84 P CA 1.894 64.578 63.100 -0.694 0.000 0.874 84 P CB -0.442 30.615 31.700 -1.073 0.000 0.790 85 P HA -0.135 nan 4.420 nan 0.000 0.224 85 P C 0.318 177.640 177.300 0.037 0.000 1.142 85 P CA 1.296 64.152 63.100 -0.407 0.000 0.778 85 P CB -0.349 30.943 31.700 -0.680 0.000 0.764 86 W N -1.624 119.563 121.300 -0.189 0.000 2.499 86 W HA 0.226 4.861 4.660 -0.041 0.000 0.362 86 W C 0.369 176.877 176.519 -0.018 0.000 0.945 86 W CA -0.515 56.844 57.345 0.024 0.000 1.721 86 W CB -0.604 29.020 29.460 0.274 0.000 1.156 86 W HN -0.003 nan 8.180 nan 0.000 0.547 87 D N -0.099 120.355 120.400 0.089 0.000 2.978 87 D HA -0.216 4.399 4.640 -0.041 0.000 0.205 87 D C 0.476 176.721 176.300 -0.091 0.000 1.093 87 D CA 1.161 55.141 54.000 -0.033 0.000 1.006 87 D CB -0.776 40.007 40.800 -0.029 0.000 1.116 87 D HN 0.214 nan 8.370 nan 0.000 0.419 88 K N 0.900 121.329 120.400 0.047 0.000 2.382 88 K HA 0.071 4.367 4.320 -0.041 0.000 0.286 88 K C 0.114 176.634 176.600 -0.134 0.000 1.062 88 K CA 0.298 56.599 56.287 0.024 0.000 1.000 88 K CB 0.303 33.048 32.500 0.409 0.000 0.954 88 K HN -0.001 nan 8.250 nan 0.000 0.470 89 N N 5.242 123.656 118.700 -0.477 0.000 2.824 89 N HA 0.138 4.853 4.740 -0.041 0.000 0.224 89 N C -1.920 173.372 175.510 -0.363 0.000 1.418 89 N CA -0.387 52.482 53.050 -0.302 0.000 0.743 89 N CB 0.055 38.396 38.487 -0.243 0.000 1.395 89 N HN 0.184 nan 8.380 nan 0.000 0.548 90 F N 0.581 120.547 119.950 0.028 0.000 2.450 90 F HA 0.529 5.034 4.527 -0.037 0.000 0.332 90 F C 1.377 177.185 175.800 0.013 0.000 1.093 90 F CA -0.272 57.740 58.000 0.019 0.000 1.003 90 F CB 1.728 40.743 39.000 0.025 0.000 1.151 90 F HN 0.091 nan 8.300 nan 0.000 0.474 91 T N -1.210 113.467 114.554 0.204 0.000 2.937 91 T HA 0.355 4.680 4.350 -0.041 0.000 0.283 91 T C 0.915 175.675 174.700 0.100 0.000 1.012 91 T CA -0.722 61.443 62.100 0.108 0.000 0.997 91 T CB 1.420 70.322 68.868 0.056 0.000 1.136 91 T HN 0.458 nan 8.240 nan 0.000 0.551 92 E N 0.982 121.212 120.200 0.051 0.000 2.119 92 E HA -0.245 4.081 4.350 -0.041 0.000 0.221 92 E C 1.788 178.413 176.600 0.040 0.000 1.062 92 E CA 1.934 58.353 56.400 0.032 0.000 0.894 92 E CB -0.464 29.240 29.700 0.006 0.000 0.785 92 E HN 0.622 nan 8.360 nan 0.000 0.472 93 N N 0.675 119.399 118.700 0.040 0.000 2.609 93 N HA -0.109 4.607 4.740 -0.041 0.000 0.190 93 N C 0.161 175.706 175.510 0.060 0.000 1.157 93 N CA 0.622 53.696 53.050 0.040 0.000 0.918 93 N CB 0.058 38.562 38.487 0.029 0.000 0.978 93 N HN 0.242 nan 8.380 nan 0.000 0.448 94 D N 0.191 120.648 120.400 0.095 0.000 2.367 94 D HA 0.122 4.737 4.640 -0.041 0.000 0.207 94 D C 0.373 176.699 176.300 0.044 0.000 1.034 94 D CA 0.356 54.434 54.000 0.130 0.000 0.861 94 D CB 0.965 41.971 40.800 0.342 0.000 0.943 94 D HN 0.201 nan 8.370 nan 0.000 0.515 95 L N 1.017 122.257 121.223 0.027 0.000 2.365 95 L HA 0.455 4.771 4.340 -0.041 0.000 0.273 95 L C -0.535 176.353 176.870 0.030 0.000 1.000 95 L CA -0.691 54.142 54.840 -0.010 0.000 0.819 95 L CB 2.534 44.575 42.059 -0.030 0.000 1.284 95 L HN -0.336 nan 8.230 nan 0.000 0.418 96 L N 3.345 124.606 121.223 0.064 0.000 2.334 96 L HA 0.635 4.950 4.340 -0.041 0.000 0.276 96 L C -0.140 176.783 176.870 0.088 0.000 1.014 96 L CA -1.162 53.728 54.840 0.084 0.000 0.815 96 L CB 2.120 44.252 42.059 0.120 0.000 1.268 96 L HN 0.404 nan 8.230 nan 0.000 0.428 97 V N 0.587 120.538 119.914 0.061 0.000 2.439 97 V HA 0.545 4.640 4.120 -0.041 0.000 0.282 97 V C -0.209 175.908 176.094 0.039 0.000 1.039 97 V CA -0.621 61.718 62.300 0.064 0.000 0.913 97 V CB 1.132 32.996 31.823 0.069 0.000 0.983 97 V HN 0.752 nan 8.190 nan 0.000 0.460 98 R N 5.691 126.203 120.500 0.019 0.000 2.288 98 R HA 0.666 4.981 4.340 -0.041 0.000 0.326 98 R C -0.949 175.362 176.300 0.018 0.000 0.959 98 R CA -0.461 55.616 56.100 -0.039 0.000 0.834 98 R CB 1.585 31.775 30.300 -0.184 0.000 1.157 98 R HN 0.800 nan 8.270 nan 0.000 0.470 99 I N 1.053 121.649 120.570 0.043 0.000 2.354 99 I HA 0.466 4.611 4.170 -0.041 0.000 0.292 99 I C 0.952 177.115 176.117 0.076 0.000 0.989 99 I CA -0.447 60.908 61.300 0.092 0.000 1.188 99 I CB 1.878 39.946 38.000 0.115 0.000 1.342 99 I HN 0.912 nan 8.210 nan 0.000 0.457 100 G N 4.112 112.976 108.800 0.108 0.000 2.164 100 G HA2 -0.162 3.774 3.960 -0.041 0.000 0.154 100 G HA3 -0.162 3.774 3.960 -0.041 0.000 0.154 100 G C -0.016 174.934 174.900 0.084 0.000 1.014 100 G CA -0.708 44.454 45.100 0.104 0.000 0.683 100 G HN 0.552 nan 8.290 nan 0.000 0.500 101 K N -0.799 119.689 120.400 0.146 0.000 2.144 101 K HA 0.596 4.891 4.320 -0.041 0.000 0.270 101 K C 0.696 177.520 176.600 0.372 0.000 1.005 101 K CA -0.486 55.897 56.287 0.160 0.000 0.932 101 K CB 1.407 33.911 32.500 0.006 0.000 1.021 101 K HN 0.292 nan 8.250 nan 0.000 0.462 102 H N -0.144 119.036 119.070 0.184 0.000 2.258 102 H HA 0.127 4.646 4.556 -0.061 0.000 0.250 102 H C 0.185 175.706 175.328 0.321 0.000 0.908 102 H CA 0.326 56.513 56.048 0.231 0.000 1.096 102 H CB 0.625 30.432 29.762 0.074 0.000 1.422 102 H HN 0.468 nan 8.280 nan 0.000 0.469 103 S N 0.654 116.457 115.700 0.173 0.000 2.548 103 S HA 0.109 4.555 4.470 -0.041 0.000 0.277 103 S C 1.421 175.946 174.600 -0.127 0.000 1.315 103 S CA -0.352 57.877 58.200 0.049 0.000 1.050 103 S CB 0.816 64.025 63.200 0.015 0.000 0.918 103 S HN 0.535 nan 8.310 nan 0.000 0.497 104 R N 2.080 122.494 120.500 -0.145 0.000 2.062 104 R HA -0.088 4.227 4.340 -0.041 0.000 0.231 104 R C 2.151 178.271 176.300 -0.300 0.000 1.136 104 R CA 2.313 58.149 56.100 -0.441 0.000 0.948 104 R CB -0.829 29.409 30.300 -0.104 0.000 0.845 104 R HN 0.855 nan 8.270 nan 0.000 0.430 105 T N -1.406 113.070 114.554 -0.130 0.000 2.976 105 T HA -0.000 4.325 4.350 -0.041 0.000 0.257 105 T C 1.064 175.722 174.700 -0.070 0.000 1.051 105 T CA -0.003 62.056 62.100 -0.067 0.000 1.141 105 T CB -0.187 68.672 68.868 -0.015 0.000 0.881 105 T HN 0.208 nan 8.240 nan 0.000 0.461 106 R N 0.823 121.281 120.500 -0.071 0.000 2.641 106 R HA 0.193 4.509 4.340 -0.041 0.000 0.269 106 R C -0.694 175.566 176.300 -0.067 0.000 1.074 106 R CA -0.713 55.359 56.100 -0.046 0.000 1.133 106 R CB -0.296 29.985 30.300 -0.033 0.000 1.029 106 R HN 0.402 nan 8.270 nan 0.000 0.488 107 Y N 2.687 122.903 120.300 -0.140 0.000 2.627 107 Y HA 0.190 4.713 4.550 -0.045 0.000 0.347 107 Y C -0.725 175.101 175.900 -0.124 0.000 1.099 107 Y CA -0.323 57.683 58.100 -0.158 0.000 1.408 107 Y CB 0.251 38.630 38.460 -0.135 0.000 1.247 107 Y HN 0.723 nan 8.280 nan 0.000 0.506 108 E N 6.140 125.997 120.200 -0.571 0.000 1.795 108 E HA -0.004 4.322 4.350 -0.041 0.000 0.261 108 E C -0.005 176.186 176.600 -0.682 0.000 1.238 108 E CA -0.078 56.028 56.400 -0.491 0.000 1.001 108 E CB 0.079 29.586 29.700 -0.322 0.000 1.065 108 E HN 0.554 nan 8.360 nan 0.000 0.418 109 R N 2.252 122.402 120.500 -0.582 0.000 2.643 109 R HA -0.033 4.282 4.340 -0.041 0.000 0.270 109 R C 0.244 176.393 176.300 -0.250 0.000 1.061 109 R CA 0.172 56.019 56.100 -0.422 0.000 1.107 109 R CB 0.308 30.587 30.300 -0.036 0.000 0.999 109 R HN 0.446 nan 8.270 nan 0.000 0.460 110 N N 1.191 119.793 118.700 -0.163 0.000 2.951 110 N HA -0.253 4.462 4.740 -0.041 0.000 0.218 110 N C 0.377 175.802 175.510 -0.142 0.000 0.858 110 N CA 2.174 55.161 53.050 -0.106 0.000 1.050 110 N CB -1.027 37.415 38.487 -0.076 0.000 1.012 110 N HN 0.623 nan 8.380 nan 0.000 0.611 111 I N 0.118 120.540 120.570 -0.247 0.000 3.136 111 I HA 0.039 4.184 4.170 -0.041 0.000 0.262 111 I C 0.967 176.966 176.117 -0.197 0.000 1.132 111 I CA 0.047 61.167 61.300 -0.300 0.000 1.450 111 I CB -0.008 37.686 38.000 -0.510 0.000 1.315 111 I HN 0.166 nan 8.210 nan 0.000 0.460 112 E N 2.545 122.591 120.200 -0.257 0.000 2.349 112 E HA 0.338 4.663 4.350 -0.041 0.000 0.262 112 E C -0.791 175.747 176.600 -0.104 0.000 1.088 112 E CA -0.684 55.610 56.400 -0.177 0.000 0.899 112 E CB 0.918 30.475 29.700 -0.239 0.000 1.044 112 E HN -0.112 nan 8.360 nan 0.000 0.420 113 K N 2.241 122.626 120.400 -0.024 0.000 2.324 113 K HA 0.476 4.772 4.320 -0.041 0.000 0.253 113 K C -0.713 175.901 176.600 0.023 0.000 0.932 113 K CA -0.693 55.606 56.287 0.019 0.000 0.799 113 K CB 1.695 34.223 32.500 0.046 0.000 1.154 113 K HN 0.570 nan 8.250 nan 0.000 0.425 114 I N 1.951 122.545 120.570 0.040 0.000 2.339 114 I HA 0.229 4.375 4.170 -0.041 0.000 0.290 114 I C 0.033 176.165 176.117 0.026 0.000 0.994 114 I CA -0.234 61.082 61.300 0.027 0.000 1.191 114 I CB 1.591 39.610 38.000 0.032 0.000 1.343 114 I HN 0.457 nan 8.210 nan 0.000 0.458 115 S N 6.415 122.129 115.700 0.024 0.000 2.739 115 S HA 0.733 5.179 4.470 -0.041 0.000 0.306 115 S C -0.457 174.152 174.600 0.015 0.000 1.115 115 S CA -0.986 57.224 58.200 0.016 0.000 0.985 115 S CB 2.087 65.296 63.200 0.014 0.000 1.133 115 S HN 0.451 nan 8.310 nan 0.000 0.541 116 M N 1.214 120.816 119.600 0.003 0.000 2.591 116 M HA 0.479 4.935 4.480 -0.041 0.000 0.306 116 M C -1.522 174.771 176.300 -0.011 0.000 1.190 116 M CA -0.547 54.754 55.300 0.002 0.000 0.889 116 M CB 1.671 34.270 32.600 -0.001 0.000 1.728 116 M HN 0.402 nan 8.290 nan 0.000 0.458 117 L N 1.348 122.568 121.223 -0.006 0.000 2.292 117 L HA 0.326 4.641 4.340 -0.041 0.000 0.284 117 L C 1.047 177.899 176.870 -0.029 0.000 1.065 117 L CA -0.176 54.655 54.840 -0.016 0.000 0.806 117 L CB 1.083 43.145 42.059 0.006 0.000 1.175 117 L HN 0.865 nan 8.230 nan 0.000 0.431 118 E N 1.823 121.991 120.200 -0.055 0.000 2.075 118 E HA -0.008 4.318 4.350 -0.041 0.000 0.190 118 E C -0.003 176.568 176.600 -0.049 0.000 0.969 118 E CA 0.731 57.099 56.400 -0.053 0.000 0.815 118 E CB 0.678 30.332 29.700 -0.077 0.000 0.776 118 E HN 0.322 nan 8.360 nan 0.000 0.457 119 K N 0.663 121.034 120.400 -0.048 0.000 2.565 119 K HA 0.402 4.697 4.320 -0.041 0.000 0.249 119 K C -1.430 175.131 176.600 -0.065 0.000 0.958 119 K CA -0.297 55.940 56.287 -0.083 0.000 0.806 119 K CB 1.200 33.681 32.500 -0.031 0.000 1.194 119 K HN -0.017 nan 8.250 nan 0.000 0.434 120 I N 4.709 125.179 120.570 -0.167 0.000 2.392 120 I HA 0.394 4.539 4.170 -0.041 0.000 0.295 120 I C -0.725 175.243 176.117 -0.247 0.000 0.985 120 I CA -0.994 60.273 61.300 -0.055 0.000 1.221 120 I CB 0.993 38.998 38.000 0.009 0.000 1.366 120 I HN 0.525 nan 8.210 nan 0.000 0.467 121 Y N 5.784 126.165 120.300 0.135 0.000 2.442 121 Y HA 0.610 5.135 4.550 -0.042 0.000 0.344 121 Y C -0.314 175.646 175.900 0.101 0.000 0.976 121 Y CA -0.634 57.536 58.100 0.117 0.000 1.040 121 Y CB 1.929 40.464 38.460 0.124 0.000 1.228 121 Y HN 0.300 nan 8.280 nan 0.000 0.451 122 I N 2.618 123.337 120.570 0.249 0.000 2.545 122 I HA 0.208 4.353 4.170 -0.041 0.000 0.292 122 I C -0.250 176.007 176.117 0.235 0.000 1.040 122 I CA -0.997 60.426 61.300 0.206 0.000 1.068 122 I CB 1.465 39.589 38.000 0.207 0.000 1.251 122 I HN 0.635 nan 8.210 nan 0.000 0.424 123 H N 7.392 126.550 119.070 0.148 0.000 3.140 123 H HA -0.012 4.519 4.556 -0.041 0.000 0.316 123 H C -1.815 173.639 175.328 0.210 0.000 0.986 123 H CA -0.348 55.793 56.048 0.155 0.000 1.397 123 H CB 1.280 31.119 29.762 0.128 0.000 1.377 123 H HN 0.339 nan 8.280 nan 0.000 0.585 124 P HA -0.092 nan 4.420 nan 0.000 0.216 124 P C 0.713 178.177 177.300 0.274 0.000 1.153 124 P CA 1.287 64.480 63.100 0.154 0.000 0.848 124 P CB 0.300 32.017 31.700 0.028 0.000 0.787 125 R N -0.788 119.984 120.500 0.453 0.000 2.788 125 R HA 0.098 4.413 4.340 -0.041 0.000 0.264 125 R C 0.068 176.530 176.300 0.271 0.000 1.267 125 R CA -0.417 55.866 56.100 0.304 0.000 1.213 125 R CB -1.229 29.207 30.300 0.227 0.000 1.256 125 R HN 0.268 nan 8.270 nan 0.000 0.556 126 Y N 2.193 122.625 120.300 0.220 0.000 2.587 126 Y HA 0.051 4.577 4.550 -0.040 0.000 0.344 126 Y C 0.052 176.021 175.900 0.115 0.000 1.061 126 Y CA -1.196 57.002 58.100 0.163 0.000 1.370 126 Y CB 0.094 38.706 38.460 0.254 0.000 1.163 126 Y HN -0.093 nan 8.280 nan 0.000 0.527 127 N N 8.392 127.077 118.700 -0.025 0.000 2.968 127 N HA -0.020 4.696 4.740 -0.041 0.000 0.271 127 N C 0.888 176.176 175.510 -0.370 0.000 1.174 127 N CA -0.168 52.706 53.050 -0.293 0.000 1.096 127 N CB -0.222 38.166 38.487 -0.165 0.000 1.403 127 N HN 0.939 nan 8.380 nan 0.000 0.522 128 W N 2.717 123.604 121.300 -0.688 0.000 2.595 128 W HA 0.008 4.643 4.660 -0.040 0.000 0.257 128 W C 0.667 177.119 176.519 -0.111 0.000 1.267 128 W CA -0.167 56.957 57.345 -0.369 0.000 1.300 128 W CB -0.348 28.863 29.460 -0.414 0.000 1.120 128 W HN 0.281 nan 8.180 nan 0.000 0.618 129 R N 0.684 120.692 120.500 -0.819 0.000 2.153 129 R HA -0.020 4.295 4.340 -0.041 0.000 0.218 129 R C 1.994 178.129 176.300 -0.275 0.000 1.072 129 R CA 1.550 57.216 56.100 -0.723 0.000 0.990 129 R CB -0.046 29.658 30.300 -0.994 0.000 0.889 129 R HN 0.347 nan 8.270 nan 0.000 0.452 130 E N 0.281 120.353 120.200 -0.213 0.000 2.941 130 E HA -0.030 4.295 4.350 -0.041 0.000 0.180 130 E C 0.214 176.781 176.600 -0.056 0.000 1.130 130 E CA 0.335 56.662 56.400 -0.122 0.000 1.243 130 E CB 0.462 30.080 29.700 -0.138 0.000 1.582 130 E HN 0.257 nan 8.360 nan 0.000 0.499 131 N N 0.508 119.180 118.700 -0.048 0.000 2.184 131 N HA 0.106 4.821 4.740 -0.041 0.000 0.234 131 N C -0.195 175.322 175.510 0.012 0.000 1.282 131 N CA -0.038 52.999 53.050 -0.021 0.000 0.877 131 N CB 0.166 38.637 38.487 -0.027 0.000 1.184 131 N HN 0.322 nan 8.380 nan 0.000 0.510 132 L N 0.190 121.448 121.223 0.058 0.000 3.678 132 L HA -0.256 4.060 4.340 -0.041 0.000 0.425 132 L C -0.560 176.416 176.870 0.176 0.000 1.240 132 L CA 0.714 55.667 54.840 0.189 0.000 0.876 132 L CB -1.857 40.286 42.059 0.140 0.000 1.766 132 L HN 0.283 nan 8.230 nan 0.000 0.917 133 D N 1.269 121.734 120.400 0.108 0.000 2.345 133 D HA 0.327 4.943 4.640 -0.041 0.000 0.247 133 D C 0.853 177.213 176.300 0.099 0.000 1.108 133 D CA 0.110 54.145 54.000 0.059 0.000 0.894 133 D CB 0.519 41.321 40.800 0.003 0.000 1.203 133 D HN 0.213 nan 8.370 nan 0.000 0.430 134 R N 1.752 122.256 120.500 0.007 0.000 3.261 134 R HA -0.195 4.120 4.340 -0.041 0.000 0.257 134 R C -0.896 175.420 176.300 0.026 0.000 1.014 134 R CA 0.440 56.488 56.100 -0.085 0.000 0.681 134 R CB -1.716 28.390 30.300 -0.323 0.000 1.155 134 R HN 0.466 nan 8.270 nan 0.000 0.424 135 D N 1.448 121.869 120.400 0.035 0.000 2.551 135 D HA 0.349 4.964 4.640 -0.041 0.000 0.223 135 D C -0.215 176.029 176.300 -0.094 0.000 1.144 135 D CA 0.097 54.067 54.000 -0.049 0.000 1.025 135 D CB 0.157 41.010 40.800 0.089 0.000 1.085 135 D HN 0.394 nan 8.370 nan 0.000 0.506 136 I N 1.001 121.497 120.570 -0.124 0.000 2.752 136 I HA 0.673 4.819 4.170 -0.041 0.000 0.295 136 I C -1.891 174.219 176.117 -0.011 0.000 1.219 136 I CA -0.612 60.664 61.300 -0.040 0.000 1.030 136 I CB 1.771 39.781 38.000 0.015 0.000 1.259 136 I HN 0.261 nan 8.210 nan 0.000 0.423 137 A N 7.208 130.041 122.820 0.023 0.000 2.547 137 A HA 0.743 5.038 4.320 -0.041 0.000 0.297 137 A C -2.065 175.596 177.584 0.128 0.000 1.056 137 A CA -0.496 51.592 52.037 0.084 0.000 0.688 137 A CB 1.609 20.642 19.000 0.054 0.000 1.282 137 A HN 0.635 nan 8.150 nan 0.000 0.400 138 L N 2.020 123.371 121.223 0.214 0.000 2.317 138 L HA 0.643 4.959 4.340 -0.041 0.000 0.281 138 L C -0.325 176.808 176.870 0.438 0.000 1.024 138 L CA -0.206 54.817 54.840 0.304 0.000 0.810 138 L CB 1.682 43.882 42.059 0.235 0.000 1.240 138 L HN 0.734 nan 8.230 nan 0.000 0.427 139 M N 4.038 123.880 119.600 0.403 0.000 2.190 139 M HA 0.379 4.835 4.480 -0.041 0.000 0.312 139 M C -0.740 175.671 176.300 0.185 0.000 0.990 139 M CA -0.511 54.953 55.300 0.274 0.000 0.927 139 M CB 2.271 34.967 32.600 0.159 0.000 1.571 139 M HN 0.376 nan 8.290 nan 0.000 0.427 140 K N 4.323 124.711 120.400 -0.021 0.000 2.211 140 K HA 0.626 4.921 4.320 -0.041 0.000 0.275 140 K C -1.284 175.139 176.600 -0.295 0.000 1.024 140 K CA -0.490 55.481 56.287 -0.528 0.000 0.887 140 K CB 0.940 32.992 32.500 -0.747 0.000 1.084 140 K HN 0.667 nan 8.250 nan 0.000 0.463 141 L N 4.008 125.049 121.223 -0.305 0.000 2.375 141 L HA 0.284 4.600 4.340 -0.041 0.000 0.271 141 L C 1.518 178.297 176.870 -0.151 0.000 1.107 141 L CA -0.655 54.092 54.840 -0.155 0.000 0.806 141 L CB 0.820 42.826 42.059 -0.088 0.000 1.146 141 L HN 0.673 nan 8.230 nan 0.000 0.447 142 K N 1.045 121.392 120.400 -0.089 0.000 1.977 142 K HA -0.096 4.200 4.320 -0.041 0.000 0.218 142 K C 0.170 176.728 176.600 -0.070 0.000 1.051 142 K CA 1.725 57.971 56.287 -0.069 0.000 0.953 142 K CB 0.055 32.530 32.500 -0.041 0.000 0.727 142 K HN 0.465 nan 8.250 nan 0.000 0.445 143 K N 0.651 121.018 120.400 -0.055 0.000 2.207 143 K HA 0.282 4.577 4.320 -0.041 0.000 0.255 143 K C -2.623 173.944 176.600 -0.055 0.000 0.941 143 K CA -2.196 54.060 56.287 -0.051 0.000 0.825 143 K CB 1.702 34.182 32.500 -0.034 0.000 1.119 143 K HN -0.121 nan 8.250 nan 0.000 0.430 144 P HA -0.102 nan 4.420 nan 0.000 0.266 144 P C -0.849 176.419 177.300 -0.053 0.000 1.193 144 P CA -0.290 62.768 63.100 -0.070 0.000 0.770 144 P CB 0.520 32.164 31.700 -0.092 0.000 0.836 145 V N 2.486 122.383 119.914 -0.029 0.000 2.567 145 V HA 0.590 4.685 4.120 -0.041 0.000 0.289 145 V C -0.165 175.885 176.094 -0.074 0.000 1.049 145 V CA -0.590 61.720 62.300 0.017 0.000 0.969 145 V CB 0.929 32.825 31.823 0.122 0.000 0.995 145 V HN 0.679 nan 8.190 nan 0.000 0.471 146 A N 6.563 129.364 122.820 -0.031 0.000 2.301 146 A HA 0.716 5.011 4.320 -0.041 0.000 0.298 146 A C -0.455 177.204 177.584 0.126 0.000 1.185 146 A CA -0.450 51.535 52.037 -0.086 0.000 0.830 146 A CB 0.140 19.118 19.000 -0.036 0.000 1.112 146 A HN 0.675 nan 8.150 nan 0.000 0.508 147 F N 1.481 121.470 119.950 0.064 0.000 2.435 147 F HA 0.559 5.060 4.527 -0.044 0.000 0.316 147 F C 1.352 177.205 175.800 0.089 0.000 1.220 147 F CA 0.075 58.132 58.000 0.096 0.000 1.241 147 F CB 0.821 39.896 39.000 0.125 0.000 1.234 147 F HN 0.816 nan 8.300 nan 0.000 0.569 148 S N -0.774 115.109 115.700 0.304 0.000 2.683 148 S HA 0.265 4.710 4.470 -0.041 0.000 0.269 148 S C -0.109 174.489 174.600 -0.004 0.000 1.165 148 S CA -0.696 57.589 58.200 0.142 0.000 0.840 148 S CB 0.814 64.120 63.200 0.178 0.000 1.169 148 S HN 0.307 nan 8.310 nan 0.000 0.490 149 D N -0.015 120.266 120.400 -0.198 0.000 2.263 149 D HA 0.090 4.706 4.640 -0.041 0.000 0.208 149 D C 0.743 176.671 176.300 -0.621 0.000 0.971 149 D CA 1.611 55.306 54.000 -0.510 0.000 0.867 149 D CB -0.264 40.062 40.800 -0.791 0.000 0.929 149 D HN 0.597 nan 8.370 nan 0.000 0.492 150 Y N -0.922 119.364 120.300 -0.022 0.000 2.481 150 Y HA 0.387 4.932 4.550 -0.009 0.000 0.247 150 Y C 0.462 176.347 175.900 -0.025 0.000 1.151 150 Y CA -0.232 57.843 58.100 -0.042 0.000 1.238 150 Y CB 0.891 39.331 38.460 -0.033 0.000 1.179 150 Y HN -0.208 nan 8.280 nan 0.000 0.524 151 I N 0.349 120.992 120.570 0.122 0.000 2.497 151 I HA 0.354 4.499 4.170 -0.041 0.000 0.284 151 I C -1.360 174.801 176.117 0.074 0.000 1.060 151 I CA -0.545 60.834 61.300 0.132 0.000 1.071 151 I CB 1.705 39.835 38.000 0.217 0.000 1.216 151 I HN 0.042 nan 8.210 nan 0.000 0.442 152 H N 7.031 125.996 119.070 -0.176 0.000 3.140 152 H HA 0.365 4.895 4.556 -0.042 0.000 0.336 152 H C -2.979 172.280 175.328 -0.116 0.000 1.142 152 H CA -0.875 54.943 56.048 -0.384 0.000 1.308 152 H CB 2.987 32.620 29.762 -0.214 0.000 1.970 152 H HN 0.203 nan 8.280 nan 0.000 0.521 153 P HA 0.096 nan 4.420 nan 0.000 0.278 153 P C -0.352 176.963 177.300 0.025 0.000 1.238 153 P CA -0.301 62.713 63.100 -0.143 0.000 0.794 153 P CB 1.656 33.212 31.700 -0.239 0.000 0.955 154 V N 3.394 123.258 119.914 -0.084 0.000 3.003 154 V HA 0.095 4.191 4.120 -0.041 0.000 0.305 154 V C 0.164 176.091 176.094 -0.279 0.000 1.078 154 V CA -0.123 61.873 62.300 -0.507 0.000 1.083 154 V CB 0.699 31.953 31.823 -0.949 0.000 1.039 154 V HN 0.703 nan 8.190 nan 0.000 0.481 155 C N 5.649 124.780 119.300 -0.281 0.000 2.459 155 C HA 0.490 4.925 4.460 -0.041 0.000 0.374 155 C C 0.179 175.069 174.990 -0.167 0.000 1.241 155 C CA -0.903 58.014 59.018 -0.167 0.000 2.352 155 C CB 0.093 27.755 27.740 -0.129 0.000 2.490 155 C HN 0.707 nan 8.230 nan 0.000 0.583 156 L N 3.743 124.898 121.223 -0.113 0.000 2.322 156 L HA 0.406 4.722 4.340 -0.041 0.000 0.279 156 L C -1.701 175.122 176.870 -0.078 0.000 1.036 156 L CA -1.241 53.541 54.840 -0.097 0.000 0.807 156 L CB 0.709 42.718 42.059 -0.083 0.000 1.226 156 L HN 0.552 nan 8.230 nan 0.000 0.433 157 P HA 0.078 nan 4.420 nan 0.000 0.268 157 P C -1.251 176.023 177.300 -0.043 0.000 1.205 157 P CA -0.326 62.742 63.100 -0.053 0.000 0.771 157 P CB 0.560 32.232 31.700 -0.046 0.000 0.858 158 D N 1.818 122.197 120.400 -0.035 0.000 2.388 158 D HA 0.107 4.723 4.640 -0.041 0.000 0.254 158 D C 1.010 177.297 176.300 -0.022 0.000 1.111 158 D CA -0.816 53.167 54.000 -0.028 0.000 0.993 158 D CB 1.391 42.177 40.800 -0.024 0.000 1.118 158 D HN 0.324 nan 8.370 nan 0.000 0.502 159 R N -0.170 120.319 120.500 -0.019 0.000 2.139 159 R HA -0.217 4.098 4.340 -0.041 0.000 0.243 159 R C 1.258 177.552 176.300 -0.011 0.000 1.145 159 R CA 1.815 57.906 56.100 -0.015 0.000 0.976 159 R CB 0.088 30.380 30.300 -0.014 0.000 0.866 159 R HN 0.468 nan 8.270 nan 0.000 0.449 160 E N -1.302 118.893 120.200 -0.009 0.000 2.086 160 E HA -0.034 4.291 4.350 -0.041 0.000 0.190 160 E C 1.882 178.483 176.600 0.001 0.000 0.975 160 E CA 1.596 57.993 56.400 -0.004 0.000 0.813 160 E CB -0.129 29.569 29.700 -0.004 0.000 0.768 160 E HN 0.236 nan 8.360 nan 0.000 0.457 161 T N 0.937 115.489 114.554 -0.004 0.000 2.777 161 T HA -0.113 4.212 4.350 -0.041 0.000 0.266 161 T C 2.050 176.753 174.700 0.006 0.000 1.040 161 T CA 1.217 63.317 62.100 -0.001 0.000 1.141 161 T CB -0.441 68.418 68.868 -0.015 0.000 0.868 161 T HN 0.265 nan 8.240 nan 0.000 0.444 162 A N 1.931 124.748 122.820 -0.005 0.000 1.873 162 A HA -0.004 4.292 4.320 -0.041 0.000 0.218 162 A C 2.712 180.297 177.584 0.002 0.000 1.193 162 A CA 2.172 54.207 52.037 -0.004 0.000 0.629 162 A CB -1.360 17.631 19.000 -0.014 0.000 0.826 162 A HN 0.529 nan 8.150 nan 0.000 0.447 163 A N -0.193 122.627 122.820 -0.000 0.000 1.948 163 A HA -0.145 4.151 4.320 -0.041 0.000 0.220 163 A C 2.377 179.968 177.584 0.011 0.000 1.177 163 A CA 2.711 54.748 52.037 -0.001 0.000 0.636 163 A CB -0.750 18.249 19.000 -0.001 0.000 0.815 163 A HN 1.097 nan 8.150 nan 0.000 0.449 164 S N -1.916 113.808 115.700 0.040 0.000 2.502 164 S HA 0.334 4.779 4.470 -0.041 0.000 0.215 164 S C 1.444 176.165 174.600 0.201 0.000 1.009 164 S CA 0.416 58.672 58.200 0.092 0.000 0.908 164 S CB -0.083 63.167 63.200 0.084 0.000 0.801 164 S HN 0.388 nan 8.310 nan 0.000 0.505 165 L N 0.159 121.474 121.223 0.154 0.000 2.500 165 L HA 0.434 4.749 4.340 -0.041 0.000 0.219 165 L C 0.653 177.645 176.870 0.203 0.000 1.057 165 L CA 0.241 55.232 54.840 0.252 0.000 0.854 165 L CB 0.010 42.141 42.059 0.121 0.000 1.078 165 L HN 0.215 nan 8.230 nan 0.000 0.480 166 L N 1.935 123.193 121.223 0.057 0.000 2.416 166 L HA 0.107 4.422 4.340 -0.041 0.000 0.243 166 L C -0.375 176.435 176.870 -0.099 0.000 1.373 166 L CA 0.344 55.179 54.840 -0.007 0.000 1.227 166 L CB -0.286 41.765 42.059 -0.014 0.000 1.428 166 L HN 0.296 nan 8.230 nan 0.000 0.425 167 Q N 0.888 120.556 119.800 -0.220 0.000 2.423 167 Q HA 0.590 4.905 4.340 -0.041 0.000 0.278 167 Q C -0.311 175.495 176.000 -0.324 0.000 1.097 167 Q CA -0.939 54.639 55.803 -0.374 0.000 0.809 167 Q CB 2.490 30.803 28.738 -0.708 0.000 1.391 167 Q HN 0.476 nan 8.270 nan 0.000 0.428 168 A N 0.549 123.238 122.820 -0.218 0.000 2.565 168 A HA 0.390 4.686 4.320 -0.041 0.000 0.237 168 A C 1.213 178.731 177.584 -0.109 0.000 1.053 168 A CA 1.286 53.250 52.037 -0.121 0.000 0.755 168 A CB -0.749 18.198 19.000 -0.087 0.000 0.980 168 A HN 1.073 nan 8.150 nan 0.000 0.506 169 G N 0.709 109.502 108.800 -0.011 0.000 2.284 169 G HA2 -0.241 3.694 3.960 -0.041 0.000 0.247 169 G HA3 -0.241 3.694 3.960 -0.041 0.000 0.247 169 G C 0.160 175.180 174.900 0.200 0.000 1.012 169 G CA 0.405 45.544 45.100 0.065 0.000 0.618 169 G HN 0.825 nan 8.290 nan 0.000 0.521 170 Y N 2.314 122.611 120.300 -0.004 0.000 2.526 170 Y HA 0.458 4.983 4.550 -0.041 0.000 0.330 170 Y C 1.305 177.203 175.900 -0.004 0.000 1.156 170 Y CA -0.645 57.452 58.100 -0.004 0.000 1.419 170 Y CB 0.439 38.895 38.460 -0.007 0.000 1.250 170 Y HN 0.168 nan 8.280 nan 0.000 0.540 171 K N 1.744 122.227 120.400 0.137 0.000 2.118 171 K HA 0.659 4.954 4.320 -0.041 0.000 0.264 171 K C 0.374 177.007 176.600 0.055 0.000 1.000 171 K CA -0.469 55.860 56.287 0.071 0.000 0.929 171 K CB 1.284 33.807 32.500 0.038 0.000 1.021 171 K HN 0.871 nan 8.250 nan 0.000 0.463 172 G N 0.736 109.561 108.800 0.042 0.000 2.733 172 G HA2 0.521 4.457 3.960 -0.041 0.000 0.288 172 G HA3 0.521 4.457 3.960 -0.041 0.000 0.288 172 G C -1.570 173.346 174.900 0.028 0.000 1.373 172 G CA -0.671 44.449 45.100 0.032 0.000 0.895 172 G HN 0.511 nan 8.290 nan 0.000 0.479 173 R N -0.172 120.346 120.500 0.030 0.000 2.561 173 R HA 0.653 4.969 4.340 -0.041 0.000 0.297 173 R C -1.510 174.810 176.300 0.034 0.000 0.969 173 R CA -0.435 55.686 56.100 0.034 0.000 0.879 173 R CB 2.092 32.422 30.300 0.049 0.000 1.178 173 R HN 0.354 nan 8.270 nan 0.000 0.445 174 V N 2.765 122.691 119.914 0.019 0.000 2.715 174 V HA 0.604 4.699 4.120 -0.041 0.000 0.310 174 V C -0.340 175.743 176.094 -0.019 0.000 1.054 174 V CA -0.661 61.645 62.300 0.010 0.000 0.928 174 V CB 1.992 33.820 31.823 0.008 0.000 1.007 174 V HN 1.002 nan 8.190 nan 0.000 0.437 175 T N 0.092 114.619 114.554 -0.044 0.000 2.933 175 T HA 0.911 5.237 4.350 -0.041 0.000 0.305 175 T C -0.315 174.256 174.700 -0.215 0.000 1.092 175 T CA -0.245 61.773 62.100 -0.136 0.000 1.008 175 T CB 1.949 70.729 68.868 -0.147 0.000 1.102 175 T HN 1.436 nan 8.240 nan 0.000 0.469 176 G N 0.171 108.763 108.800 -0.346 0.000 2.451 176 G HA2 0.469 4.405 3.960 -0.041 0.000 0.292 176 G HA3 0.469 4.405 3.960 -0.041 0.000 0.292 176 G C -1.431 173.234 174.900 -0.391 0.000 1.427 176 G CA -0.838 44.054 45.100 -0.347 0.000 0.792 176 G HN 0.654 nan 8.290 nan 0.000 0.498 177 W N 0.989 122.294 121.300 0.009 0.000 2.771 177 W HA 0.407 5.046 4.660 -0.034 0.000 0.412 177 W C 0.877 177.404 176.519 0.013 0.000 0.965 177 W CA -0.321 57.025 57.345 0.000 0.000 2.045 177 W CB 1.051 30.515 29.460 0.006 0.000 1.176 177 W HN 0.801 nan 8.180 nan 0.000 0.634 178 G N 1.348 110.257 108.800 0.182 0.000 2.580 178 G HA2 0.089 4.024 3.960 -0.041 0.000 0.278 178 G HA3 0.089 4.024 3.960 -0.041 0.000 0.278 178 G C 0.321 175.277 174.900 0.092 0.000 1.212 178 G CA -0.539 44.640 45.100 0.131 0.000 0.939 178 G HN -0.111 nan 8.290 nan 0.000 0.513 179 N N -0.477 118.266 118.700 0.072 0.000 2.225 179 N HA -0.072 4.644 4.740 -0.041 0.000 0.257 179 N C 1.369 176.905 175.510 0.043 0.000 1.252 179 N CA 0.045 53.127 53.050 0.053 0.000 0.833 179 N CB 0.955 39.467 38.487 0.041 0.000 1.068 179 N HN 0.351 nan 8.380 nan 0.000 0.468 180 L N 0.531 121.776 121.223 0.037 0.000 2.313 180 L HA 0.017 4.333 4.340 -0.041 0.000 0.214 180 L C 1.009 177.893 176.870 0.023 0.000 1.119 180 L CA 1.074 55.930 54.840 0.027 0.000 0.809 180 L CB -0.048 42.026 42.059 0.025 0.000 0.933 180 L HN 0.436 nan 8.230 nan 0.000 0.449 181 K N -1.289 119.126 120.400 0.025 0.000 2.444 181 K HA 0.167 4.462 4.320 -0.041 0.000 0.252 181 K C 0.529 177.143 176.600 0.024 0.000 0.993 181 K CA -0.525 55.775 56.287 0.022 0.000 0.847 181 K CB 2.458 34.969 32.500 0.019 0.000 1.340 181 K HN -0.215 nan 8.250 nan 0.000 0.446 182 E N -0.076 120.138 120.200 0.023 0.000 2.001 182 E HA -0.125 4.201 4.350 -0.041 0.000 0.195 182 E C -0.041 176.570 176.600 0.020 0.000 1.002 182 E CA 1.963 58.378 56.400 0.025 0.000 0.819 182 E CB 0.291 30.006 29.700 0.026 0.000 0.769 182 E HN 0.713 nan 8.360 nan 0.000 0.454 183 T N 0.000 114.564 114.554 0.016 0.000 3.816 183 T HA 0.000 4.325 4.350 -0.041 0.000 0.228 183 T CA 0.000 62.106 62.100 0.011 0.000 1.349 183 T CB 0.000 68.871 68.868 0.005 0.000 0.612 183 T HN 0.000 nan 8.240 nan 0.000 0.658