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 1d3d_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 WGNLKETXXX DATA SEQUENCE XXXXGQPSVL QVVNLPIVER PVcKDSTRIR ITDNMFcAGY KPDEGKRGDA DATA SEQUENCE cEGDSGGPFV MKSPFNNRWY QMGIVSWGEG cDRDGKYGFY THVFRLKKWI DATA SEQUENCE QKVIDQF 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 0.000 176.145 176.117 0.046 0.000 1.063 37 I CA 0.000 61.327 61.300 0.045 0.000 1.566 37 I CB 0.000 38.010 38.000 0.017 0.000 1.214 38 V N 5.146 125.094 119.914 0.056 0.000 2.394 38 V HA 0.414 4.541 4.120 0.012 0.000 0.282 38 V C 0.867 176.993 176.094 0.053 0.000 1.031 38 V CA -0.208 62.123 62.300 0.051 0.000 0.881 38 V CB 1.244 33.099 31.823 0.053 0.000 0.982 38 V HN 0.934 nan 8.190 nan 0.000 0.451 39 E N 2.471 122.695 120.200 0.040 0.000 2.637 39 E HA -0.171 4.187 4.350 0.012 0.000 0.265 39 E C 0.463 177.087 176.600 0.040 0.000 1.073 39 E CA 0.951 57.373 56.400 0.036 0.000 0.778 39 E CB -1.131 28.593 29.700 0.041 0.000 1.362 39 E HN 1.033 nan 8.360 nan 0.000 0.413 40 G N -1.004 107.816 108.800 0.033 0.000 2.736 40 G HA2 0.722 4.689 3.960 0.012 0.000 0.229 40 G HA3 0.722 4.689 3.960 0.012 0.000 0.229 40 G C -0.218 174.690 174.900 0.013 0.000 1.380 40 G CA 0.074 45.190 45.100 0.026 0.000 1.040 40 G HN 0.739 nan 8.290 nan 0.000 0.568 41 S N -1.255 114.446 115.700 0.001 0.000 2.607 41 S HA 0.476 4.954 4.470 0.012 0.000 0.273 41 S C -1.623 172.969 174.600 -0.014 0.000 1.148 41 S CA -0.830 57.369 58.200 -0.001 0.000 0.833 41 S CB 1.987 65.190 63.200 0.005 0.000 1.130 41 S HN 0.353 nan 8.310 nan 0.000 0.470 42 D N 1.739 122.136 120.400 -0.005 0.000 2.488 42 D HA 0.488 5.135 4.640 0.012 0.000 0.238 42 D C 0.598 176.901 176.300 0.006 0.000 1.138 42 D CA 0.534 54.532 54.000 -0.004 0.000 0.873 42 D CB 0.821 41.638 40.800 0.029 0.000 1.183 42 D HN 0.864 nan 8.370 nan 0.000 0.458 43 A N 2.790 125.609 122.820 -0.002 0.000 2.332 43 A HA 0.246 4.573 4.320 0.012 0.000 0.258 43 A C 0.498 178.140 177.584 0.097 0.000 1.087 43 A CA -0.404 51.635 52.037 0.004 0.000 0.802 43 A CB 0.379 19.347 19.000 -0.055 0.000 1.042 43 A HN 0.550 nan 8.150 nan 0.000 0.489 44 E N 0.357 120.566 120.200 0.014 0.000 2.318 44 E HA 0.288 4.645 4.350 0.012 0.000 0.265 44 E C -0.261 176.302 176.600 -0.062 0.000 1.069 44 E CA -0.671 55.720 56.400 -0.016 0.000 0.893 44 E CB 0.663 30.336 29.700 -0.044 0.000 1.076 44 E HN 0.469 nan 8.360 nan 0.000 0.414 45 I N 1.709 122.183 120.570 -0.160 0.000 2.710 45 I HA -0.037 4.140 4.170 0.012 0.000 0.286 45 I C 1.551 177.620 176.117 -0.080 0.000 1.181 45 I CA 1.053 62.230 61.300 -0.206 0.000 1.430 45 I CB -0.246 37.643 38.000 -0.185 0.000 1.367 45 I HN 0.938 nan 8.210 nan 0.000 0.577 46 G N 5.267 114.052 108.800 -0.025 0.000 2.175 46 G HA2 -0.362 3.605 3.960 0.012 0.000 0.265 46 G HA3 -0.362 3.605 3.960 0.012 0.000 0.265 46 G C 1.066 175.819 174.900 -0.245 0.000 0.979 46 G CA 0.726 45.769 45.100 -0.096 0.000 0.663 46 G HN 0.626 nan 8.290 nan 0.000 0.533 47 M N 0.015 119.471 119.600 -0.239 0.000 2.213 47 M HA 0.068 4.555 4.480 0.012 0.000 0.263 47 M C 0.708 176.642 176.300 -0.610 0.000 1.062 47 M CA 1.934 57.033 55.300 -0.335 0.000 1.105 47 M CB 0.139 32.602 32.600 -0.229 0.000 1.385 47 M HN 0.192 nan 8.290 nan 0.000 0.417 48 S N 0.442 115.742 115.700 -0.666 0.000 2.204 48 S HA 0.274 4.752 4.470 0.012 0.000 0.147 48 S C -2.000 171.991 174.600 -1.015 0.000 1.711 48 S CA -0.983 56.547 58.200 -1.116 0.000 1.274 48 S CB 0.953 63.742 63.200 -0.684 0.000 1.257 48 S HN 0.268 nan 8.310 nan 0.000 0.404 49 P HA -0.022 nan 4.420 nan 0.000 0.234 49 P C 0.534 177.686 177.300 -0.247 0.000 1.167 49 P CA 0.573 63.397 63.100 -0.459 0.000 0.763 49 P CB -0.254 31.263 31.700 -0.305 0.000 0.835 50 W N -0.930 120.364 121.300 -0.010 0.000 3.197 50 W HA 0.400 5.066 4.660 0.011 0.000 0.274 50 W C 0.686 177.233 176.519 0.045 0.000 1.297 50 W CA -0.588 56.761 57.345 0.008 0.000 1.662 50 W CB -1.407 28.046 29.460 -0.012 0.000 1.106 50 W HN -0.160 nan 8.180 nan 0.000 0.663 51 Q N 2.223 122.034 119.800 0.018 0.000 2.330 51 Q HA 0.305 4.652 4.340 0.012 0.000 0.279 51 Q C -0.731 175.403 176.000 0.224 0.000 1.024 51 Q CA 0.350 56.215 55.803 0.103 0.000 0.900 51 Q CB 0.915 29.592 28.738 -0.102 0.000 1.221 51 Q HN 0.109 nan 8.270 nan 0.000 0.396 52 V N 5.294 125.378 119.914 0.282 0.000 2.823 52 V HA 0.461 4.588 4.120 0.012 0.000 0.312 52 V C -0.521 175.808 176.094 0.391 0.000 1.072 52 V CA -0.921 61.558 62.300 0.299 0.000 0.937 52 V CB 1.987 33.946 31.823 0.226 0.000 1.013 52 V HN 0.956 nan 8.190 nan 0.000 0.430 53 M N 4.583 124.364 119.600 0.302 0.000 2.205 53 M HA 0.538 5.025 4.480 0.012 0.000 0.344 53 M C -1.604 174.795 176.300 0.165 0.000 1.085 53 M CA -0.553 54.891 55.300 0.240 0.000 1.001 53 M CB 1.091 33.626 32.600 -0.109 0.000 1.626 53 M HN 0.504 nan 8.290 nan 0.000 0.442 54 L N 5.806 127.132 121.223 0.172 0.000 2.260 54 L HA 0.388 4.736 4.340 0.012 0.000 0.289 54 L C -1.311 175.634 176.870 0.124 0.000 1.057 54 L CA -0.139 54.769 54.840 0.113 0.000 0.811 54 L CB 0.629 42.731 42.059 0.070 0.000 1.184 54 L HN 0.706 nan 8.230 nan 0.000 0.429 55 F N 4.545 124.448 119.950 -0.079 0.000 2.467 55 F HA 0.406 4.940 4.527 0.011 0.000 0.336 55 F C 0.360 176.075 175.800 -0.141 0.000 1.123 55 F CA -0.696 57.242 58.000 -0.104 0.000 0.964 55 F CB 1.239 40.182 39.000 -0.095 0.000 1.136 55 F HN 0.359 nan 8.300 nan 0.000 0.447 56 R N 5.241 125.346 120.500 -0.659 0.000 2.389 56 R HA 0.147 4.495 4.340 0.012 0.000 0.295 56 R C 1.123 177.144 176.300 -0.466 0.000 1.075 56 R CA -0.042 55.740 56.100 -0.530 0.000 1.005 56 R CB 1.150 31.155 30.300 -0.491 0.000 0.987 56 R HN 0.877 nan 8.270 nan 0.000 0.452 57 K N 0.796 121.067 120.400 -0.215 0.000 1.973 57 K HA -0.098 4.229 4.320 0.012 0.000 0.212 57 K C 0.379 176.919 176.600 -0.101 0.000 1.047 57 K CA 1.765 57.999 56.287 -0.089 0.000 0.937 57 K CB -0.015 32.459 32.500 -0.043 0.000 0.721 57 K HN 0.654 nan 8.250 nan 0.000 0.440 58 S N 1.272 116.913 115.700 -0.099 0.000 2.668 58 S HA 0.352 4.829 4.470 0.012 0.000 0.277 58 S C -2.761 171.803 174.600 -0.061 0.000 1.170 58 S CA -1.535 56.622 58.200 -0.072 0.000 0.994 58 S CB 1.904 65.084 63.200 -0.034 0.000 1.051 58 S HN -0.007 nan 8.310 nan 0.000 0.484 59 P HA 0.211 nan 4.420 nan 0.000 0.275 59 P C -0.784 176.400 177.300 -0.194 0.000 1.227 59 P CA -0.342 62.702 63.100 -0.094 0.000 0.781 59 P CB 0.472 32.132 31.700 -0.067 0.000 0.906 60 Q N 2.142 121.829 119.800 -0.188 0.000 2.244 60 Q HA 0.080 4.427 4.340 0.012 0.000 0.276 60 Q C 0.423 176.114 176.000 -0.515 0.000 1.122 60 Q CA 0.753 56.327 55.803 -0.383 0.000 0.920 60 Q CB 0.089 28.850 28.738 0.039 0.000 1.186 60 Q HN 0.554 nan 8.270 nan 0.000 0.393 61 E N 1.398 121.023 120.200 -0.959 0.000 2.401 61 E HA 0.366 4.724 4.350 0.012 0.000 0.280 61 E C -1.567 174.719 176.600 -0.523 0.000 1.039 61 E CA -1.041 55.039 56.400 -0.533 0.000 0.814 61 E CB 0.759 30.307 29.700 -0.252 0.000 1.275 61 E HN 0.299 nan 8.360 nan 0.000 0.448 62 L N 2.428 123.574 121.223 -0.127 0.000 2.360 62 L HA 0.269 4.616 4.340 0.012 0.000 0.276 62 L C -0.465 176.402 176.870 -0.005 0.000 1.121 62 L CA 0.157 55.009 54.840 0.021 0.000 0.845 62 L CB 0.450 42.574 42.059 0.108 0.000 1.143 62 L HN 0.835 nan 8.230 nan 0.000 0.452 63 L N 3.835 125.057 121.223 -0.001 0.000 2.362 63 L HA 0.308 4.655 4.340 0.012 0.000 0.204 63 L C 0.375 177.304 176.870 0.100 0.000 1.060 63 L CA 0.116 54.968 54.840 0.020 0.000 0.827 63 L CB 0.236 42.246 42.059 -0.081 0.000 1.027 63 L HN 0.635 nan 8.230 nan 0.000 0.474 64 c N -1.802 116.867 118.600 0.116 0.000 3.259 64 c HA 0.584 5.161 4.570 0.012 0.000 0.344 64 c C 0.194 174.399 174.090 0.191 0.000 1.401 64 c CA -1.030 55.386 56.329 0.144 0.000 1.219 64 c CB 0.952 43.514 42.510 0.086 0.000 1.521 64 c HN 0.409 nan 8.230 nan 0.000 0.455 65 G N 0.036 108.952 108.800 0.194 0.000 2.511 65 G HA2 0.903 4.870 3.960 0.012 0.000 0.316 65 G HA3 0.903 4.870 3.960 0.012 0.000 0.316 65 G C -0.632 174.379 174.900 0.185 0.000 1.210 65 G CA 0.430 45.665 45.100 0.226 0.000 0.969 65 G HN 1.711 nan 8.290 nan 0.000 0.492 66 A N -0.913 122.029 122.820 0.204 0.000 2.511 66 A HA 0.850 5.178 4.320 0.012 0.000 0.293 66 A C -0.451 177.265 177.584 0.220 0.000 1.098 66 A CA 0.174 52.326 52.037 0.192 0.000 0.643 66 A CB 0.998 20.105 19.000 0.178 0.000 1.302 66 A HN 2.153 nan 8.150 nan 0.000 0.446 67 S N -0.701 115.132 115.700 0.222 0.000 2.546 67 S HA 0.682 5.160 4.470 0.012 0.000 0.274 67 S C -1.311 173.429 174.600 0.235 0.000 1.121 67 S CA -0.552 57.798 58.200 0.251 0.000 0.887 67 S CB 1.418 64.758 63.200 0.234 0.000 1.094 67 S HN 1.891 nan 8.310 nan 0.000 0.474 68 L N 3.282 124.659 121.223 0.256 0.000 2.265 68 L HA 0.575 4.923 4.340 0.012 0.000 0.288 68 L C 0.489 177.462 176.870 0.172 0.000 1.058 68 L CA -0.384 54.589 54.840 0.220 0.000 0.809 68 L CB 0.544 42.730 42.059 0.211 0.000 1.179 68 L HN 0.864 nan 8.230 nan 0.000 0.429 69 I N 1.224 121.900 120.570 0.177 0.000 4.139 69 I HA 0.414 4.592 4.170 0.012 0.000 0.335 69 I C 0.420 176.617 176.117 0.133 0.000 1.327 69 I CA 0.244 61.615 61.300 0.118 0.000 1.112 69 I CB 0.095 38.168 38.000 0.122 0.000 1.058 69 I HN 0.604 nan 8.210 nan 0.000 0.396 70 S N 0.657 116.490 115.700 0.223 0.000 2.703 70 S HA 0.200 4.677 4.470 0.012 0.000 0.273 70 S C -0.285 174.549 174.600 0.390 0.000 1.178 70 S CA 0.049 58.425 58.200 0.293 0.000 0.838 70 S CB 0.917 64.317 63.200 0.332 0.000 1.178 70 S HN 0.259 nan 8.310 nan 0.000 0.494 71 D N -0.100 120.547 120.400 0.411 0.000 2.348 71 D HA 0.091 4.738 4.640 0.012 0.000 0.216 71 D C 1.188 177.569 176.300 0.136 0.000 0.970 71 D CA 0.578 54.743 54.000 0.275 0.000 0.889 71 D CB -0.093 40.680 40.800 -0.046 0.000 0.912 71 D HN 0.488 nan 8.370 nan 0.000 0.524 72 R N -1.817 118.758 120.500 0.124 0.000 2.549 72 R HA 0.225 4.572 4.340 0.012 0.000 0.361 72 R C -1.008 175.104 176.300 -0.312 0.000 0.969 72 R CA -0.409 55.633 56.100 -0.098 0.000 1.158 72 R CB 0.610 30.797 30.300 -0.188 0.000 1.456 72 R HN 0.075 nan 8.270 nan 0.000 0.540 73 W N 0.172 121.537 121.300 0.108 0.000 2.739 73 W HA 0.480 5.147 4.660 0.010 0.000 0.331 73 W C -0.685 175.903 176.519 0.115 0.000 1.049 73 W CA -0.668 56.738 57.345 0.102 0.000 1.234 73 W CB 1.828 31.334 29.460 0.077 0.000 1.404 73 W HN -0.366 nan 8.180 nan 0.000 0.477 74 V N 4.640 124.764 119.914 0.350 0.000 2.540 74 V HA 0.443 4.570 4.120 0.012 0.000 0.302 74 V C -0.899 175.368 176.094 0.290 0.000 1.035 74 V CA -1.053 61.409 62.300 0.270 0.000 0.873 74 V CB 1.635 33.575 31.823 0.194 0.000 0.992 74 V HN 0.360 nan 8.190 nan 0.000 0.428 75 L N 4.594 125.967 121.223 0.251 0.000 2.295 75 L HA 0.873 5.220 4.340 0.012 0.000 0.285 75 L C -0.038 176.957 176.870 0.207 0.000 1.035 75 L CA 0.997 55.982 54.840 0.241 0.000 0.806 75 L CB 1.770 43.960 42.059 0.219 0.000 1.214 75 L HN 0.848 nan 8.230 nan 0.000 0.426 76 T N 2.888 117.557 114.554 0.191 0.000 2.671 76 T HA 0.809 5.167 4.350 0.012 0.000 0.300 76 T C -1.361 173.389 174.700 0.084 0.000 1.238 76 T CA -0.052 62.126 62.100 0.131 0.000 1.020 76 T CB 1.155 70.085 68.868 0.103 0.000 1.503 76 T HN 0.867 nan 8.240 nan 0.000 0.497 77 A N 0.569 123.380 122.820 -0.016 0.000 2.310 77 A HA 0.733 5.060 4.320 0.012 0.000 0.299 77 A C 1.464 178.928 177.584 -0.201 0.000 1.147 77 A CA 0.251 52.231 52.037 -0.095 0.000 0.818 77 A CB 0.359 19.251 19.000 -0.181 0.000 1.096 77 A HN 1.185 nan 8.150 nan 0.000 0.495 78 A N 1.186 123.843 122.820 -0.271 0.000 1.933 78 A HA -0.168 4.159 4.320 0.012 0.000 0.218 78 A C 1.807 179.178 177.584 -0.353 0.000 1.175 78 A CA 1.816 53.564 52.037 -0.483 0.000 0.628 78 A CB -1.075 17.201 19.000 -1.208 0.000 0.814 78 A HN 1.111 nan 8.150 nan 0.000 0.444 79 H N -1.664 117.286 119.070 -0.199 0.000 2.518 79 H HA -0.111 4.453 4.556 0.013 0.000 0.289 79 H C 1.804 177.179 175.328 0.077 0.000 1.051 79 H CA 1.431 57.495 56.048 0.028 0.000 1.280 79 H CB -0.734 29.005 29.762 -0.039 0.000 1.380 79 H HN 0.427 nan 8.280 nan 0.000 0.566 80 c N 0.592 119.003 118.600 -0.315 0.000 2.446 80 c HA -0.002 4.576 4.570 0.012 0.000 0.279 80 c C 2.469 176.664 174.090 0.175 0.000 1.366 80 c CA 0.176 56.456 56.329 -0.081 0.000 1.763 80 c CB -0.612 41.815 42.510 -0.139 0.000 1.929 80 c HN 0.442 nan 8.230 nan 0.000 0.509 81 L N -1.408 119.894 121.223 0.132 0.000 2.467 81 L HA 0.405 4.752 4.340 0.012 0.000 0.213 81 L C 0.180 177.131 176.870 0.134 0.000 1.053 81 L CA 1.019 55.997 54.840 0.231 0.000 0.847 81 L CB -0.527 41.615 42.059 0.137 0.000 1.075 81 L HN 0.167 nan 8.230 nan 0.000 0.479 82 L N -0.785 120.499 121.223 0.101 0.000 2.439 82 L HA 0.500 4.848 4.340 0.012 0.000 0.270 82 L C -1.898 175.084 176.870 0.186 0.000 0.972 82 L CA -0.454 54.422 54.840 0.060 0.000 0.836 82 L CB 1.749 43.845 42.059 0.062 0.000 1.255 82 L HN 0.074 nan 8.230 nan 0.000 0.404 83 Y N 7.150 127.346 120.300 -0.174 0.000 2.472 83 Y HA 0.391 4.948 4.550 0.012 0.000 0.324 83 Y C -2.477 173.210 175.900 -0.354 0.000 1.160 83 Y CA -1.643 56.311 58.100 -0.244 0.000 1.381 83 Y CB 1.050 39.426 38.460 -0.140 0.000 1.125 83 Y HN 0.505 nan 8.280 nan 0.000 0.541 84 P HA -0.127 nan 4.420 nan 0.000 0.217 84 P C -1.474 175.512 177.300 -0.523 0.000 1.151 84 P CA 1.757 64.426 63.100 -0.719 0.000 0.849 84 P CB -0.403 30.666 31.700 -1.050 0.000 0.787 85 P HA -0.125 nan 4.420 nan 0.000 0.219 85 P C 0.416 177.710 177.300 -0.009 0.000 1.146 85 P CA 1.239 64.079 63.100 -0.432 0.000 0.808 85 P CB -0.374 30.905 31.700 -0.701 0.000 0.779 86 W N -0.563 120.644 121.300 -0.156 0.000 2.926 86 W HA 0.230 4.898 4.660 0.012 0.000 0.419 86 W C -0.039 176.447 176.519 -0.055 0.000 0.993 86 W CA -0.802 56.555 57.345 0.021 0.000 2.025 86 W CB -1.182 28.412 29.460 0.223 0.000 1.152 86 W HN 0.023 nan 8.180 nan 0.000 0.659 87 D N 0.956 121.383 120.400 0.044 0.000 2.689 87 D HA -0.230 4.417 4.640 0.012 0.000 0.237 87 D C 0.217 176.450 176.300 -0.110 0.000 1.148 87 D CA 1.137 55.102 54.000 -0.059 0.000 0.656 87 D CB -0.736 40.046 40.800 -0.031 0.000 1.050 87 D HN 0.278 nan 8.370 nan 0.000 0.426 88 K N 1.258 121.580 120.400 -0.130 0.000 2.274 88 K HA 0.420 4.747 4.320 0.012 0.000 0.262 88 K C -0.565 175.822 176.600 -0.355 0.000 0.961 88 K CA -0.688 55.431 56.287 -0.281 0.000 0.833 88 K CB 0.990 33.464 32.500 -0.043 0.000 1.102 88 K HN -0.056 nan 8.250 nan 0.000 0.436 89 N N 4.845 123.222 118.700 -0.539 0.000 2.946 89 N HA 0.185 4.932 4.740 0.012 0.000 0.213 89 N C -1.938 173.400 175.510 -0.288 0.000 1.440 89 N CA -0.440 52.416 53.050 -0.324 0.000 0.745 89 N CB 0.001 38.354 38.487 -0.222 0.000 1.471 89 N HN 0.330 nan 8.380 nan 0.000 0.569 90 F N 0.608 120.557 119.950 -0.001 0.000 2.375 90 F HA 0.469 5.003 4.527 0.012 0.000 0.333 90 F C 1.695 177.486 175.800 -0.015 0.000 1.104 90 F CA -0.193 57.804 58.000 -0.006 0.000 1.149 90 F CB 1.046 40.047 39.000 0.002 0.000 1.190 90 F HN 0.144 nan 8.300 nan 0.000 0.533 91 T N -1.361 113.309 114.554 0.194 0.000 2.919 91 T HA 0.350 4.708 4.350 0.012 0.000 0.282 91 T C 0.859 175.594 174.700 0.058 0.000 1.020 91 T CA -0.725 61.424 62.100 0.083 0.000 0.994 91 T CB 1.254 70.147 68.868 0.042 0.000 1.180 91 T HN 0.446 nan 8.240 nan 0.000 0.566 92 E N 0.652 120.858 120.200 0.009 0.000 2.114 92 E HA -0.157 4.200 4.350 0.012 0.000 0.199 92 E C 1.741 178.337 176.600 -0.006 0.000 1.008 92 E CA 1.515 57.908 56.400 -0.011 0.000 0.810 92 E CB -0.414 29.263 29.700 -0.039 0.000 0.739 92 E HN 0.558 nan 8.360 nan 0.000 0.456 93 N N 0.426 119.127 118.700 0.002 0.000 2.550 93 N HA -0.070 4.677 4.740 0.012 0.000 0.186 93 N C 0.312 175.825 175.510 0.004 0.000 1.110 93 N CA 0.596 53.647 53.050 0.001 0.000 0.912 93 N CB 0.141 38.629 38.487 0.003 0.000 0.968 93 N HN 0.137 nan 8.380 nan 0.000 0.448 94 D N -0.189 120.221 120.400 0.016 0.000 2.323 94 D HA 0.047 4.695 4.640 0.012 0.000 0.209 94 D C 0.680 176.920 176.300 -0.099 0.000 0.973 94 D CA 0.432 54.433 54.000 0.002 0.000 0.874 94 D CB 0.414 41.287 40.800 0.120 0.000 0.930 94 D HN 0.278 nan 8.370 nan 0.000 0.521 95 L N -2.646 118.525 121.223 -0.087 0.000 2.397 95 L HA 0.583 4.931 4.340 0.012 0.000 0.251 95 L C -1.201 175.655 176.870 -0.024 0.000 1.064 95 L CA -0.971 53.806 54.840 -0.106 0.000 0.859 95 L CB 1.742 43.681 42.059 -0.201 0.000 1.468 95 L HN -0.308 nan 8.230 nan 0.000 0.411 96 L N 0.648 121.887 121.223 0.027 0.000 2.354 96 L HA 0.709 5.056 4.340 0.012 0.000 0.264 96 L C -0.793 176.126 176.870 0.082 0.000 1.008 96 L CA -1.019 53.860 54.840 0.065 0.000 0.819 96 L CB 2.618 44.744 42.059 0.111 0.000 1.339 96 L HN 0.329 nan 8.230 nan 0.000 0.420 97 V N 2.164 122.113 119.914 0.059 0.000 2.417 97 V HA 0.475 4.603 4.120 0.012 0.000 0.291 97 V C -0.413 175.709 176.094 0.047 0.000 1.024 97 V CA -0.458 61.883 62.300 0.068 0.000 0.861 97 V CB 1.841 33.704 31.823 0.067 0.000 0.985 97 V HN 0.655 nan 8.190 nan 0.000 0.436 98 R N 6.039 126.558 120.500 0.033 0.000 2.393 98 R HA 0.683 5.030 4.340 0.012 0.000 0.315 98 R C -1.101 175.220 176.300 0.034 0.000 0.952 98 R CA -0.445 55.644 56.100 -0.019 0.000 0.842 98 R CB 1.802 32.012 30.300 -0.151 0.000 1.163 98 R HN 0.584 nan 8.270 nan 0.000 0.450 99 I N 0.496 121.100 120.570 0.056 0.000 2.603 99 I HA 0.439 4.617 4.170 0.012 0.000 0.300 99 I C 1.033 177.205 176.117 0.091 0.000 1.017 99 I CA -0.682 60.681 61.300 0.105 0.000 1.098 99 I CB 2.050 40.126 38.000 0.127 0.000 1.279 99 I HN 0.877 nan 8.210 nan 0.000 0.437 100 G N 3.192 112.068 108.800 0.127 0.000 2.136 100 G HA2 -0.225 3.743 3.960 0.012 0.000 0.242 100 G HA3 -0.225 3.743 3.960 0.012 0.000 0.242 100 G C 0.135 175.081 174.900 0.077 0.000 0.989 100 G CA -0.225 44.947 45.100 0.121 0.000 0.682 100 G HN 0.623 nan 8.290 nan 0.000 0.522 101 K N -1.341 119.131 120.400 0.121 0.000 2.107 101 K HA 0.582 4.910 4.320 0.012 0.000 0.251 101 K C 0.792 177.587 176.600 0.326 0.000 1.012 101 K CA -0.103 56.247 56.287 0.105 0.000 0.920 101 K CB 0.992 33.441 32.500 -0.085 0.000 1.033 101 K HN 0.337 nan 8.250 nan 0.000 0.478 102 H N -0.714 118.441 119.070 0.141 0.000 2.089 102 H HA 0.105 4.669 4.556 0.012 0.000 0.206 102 H C 0.027 175.522 175.328 0.278 0.000 0.872 102 H CA 0.190 56.362 56.048 0.207 0.000 0.979 102 H CB 0.325 30.108 29.762 0.034 0.000 1.266 102 H HN 0.458 nan 8.280 nan 0.000 0.389 103 S N 0.856 116.596 115.700 0.067 0.000 2.549 103 S HA 0.101 4.578 4.470 0.012 0.000 0.279 103 S C 1.456 175.945 174.600 -0.185 0.000 1.321 103 S CA -0.204 57.972 58.200 -0.041 0.000 1.054 103 S CB 0.918 64.095 63.200 -0.038 0.000 0.899 103 S HN 0.557 nan 8.310 nan 0.000 0.497 104 R N 2.196 122.584 120.500 -0.187 0.000 2.062 104 R HA -0.065 4.283 4.340 0.012 0.000 0.229 104 R C 2.000 178.103 176.300 -0.329 0.000 1.128 104 R CA 2.097 57.926 56.100 -0.450 0.000 0.960 104 R CB -0.813 29.412 30.300 -0.126 0.000 0.855 104 R HN 0.838 nan 8.270 nan 0.000 0.432 105 T N -1.899 112.559 114.554 -0.160 0.000 3.037 105 T HA 0.175 4.532 4.350 0.012 0.000 0.252 105 T C 1.096 175.737 174.700 -0.099 0.000 1.073 105 T CA -0.368 61.670 62.100 -0.105 0.000 1.091 105 T CB 0.051 68.897 68.868 -0.038 0.000 0.935 105 T HN -0.022 nan 8.240 nan 0.000 0.488 106 R N 0.975 121.414 120.500 -0.102 0.000 2.490 106 R HA 0.203 4.551 4.340 0.012 0.000 0.278 106 R C -1.120 175.132 176.300 -0.080 0.000 1.069 106 R CA -0.624 55.434 56.100 -0.070 0.000 1.080 106 R CB 0.358 30.620 30.300 -0.064 0.000 1.030 106 R HN 0.424 nan 8.270 nan 0.000 0.491 107 Y N 2.952 123.165 120.300 -0.145 0.000 2.600 107 Y HA 0.119 4.676 4.550 0.012 0.000 0.351 107 Y C -0.444 175.381 175.900 -0.125 0.000 1.042 107 Y CA -0.345 57.658 58.100 -0.160 0.000 1.333 107 Y CB 0.326 38.704 38.460 -0.137 0.000 1.172 107 Y HN 0.555 nan 8.280 nan 0.000 0.517 108 E N 6.114 125.989 120.200 -0.542 0.000 1.858 108 E HA 0.022 4.379 4.350 0.012 0.000 0.278 108 E C 0.019 176.230 176.600 -0.649 0.000 1.172 108 E CA -0.155 55.956 56.400 -0.482 0.000 1.127 108 E CB -0.046 29.466 29.700 -0.313 0.000 1.084 108 E HN 0.544 nan 8.360 nan 0.000 0.455 109 R N 2.167 122.245 120.500 -0.704 0.000 2.523 109 R HA -0.145 4.202 4.340 0.012 0.000 0.281 109 R C 0.132 176.264 176.300 -0.279 0.000 0.969 109 R CA 0.521 56.314 56.100 -0.511 0.000 1.093 109 R CB 0.103 30.274 30.300 -0.216 0.000 0.917 109 R HN 0.470 nan 8.270 nan 0.000 0.408 110 N N 1.747 120.333 118.700 -0.190 0.000 2.900 110 N HA -0.249 4.499 4.740 0.012 0.000 0.240 110 N C 0.067 175.511 175.510 -0.109 0.000 0.953 110 N CA 1.921 54.910 53.050 -0.102 0.000 0.950 110 N CB -0.954 37.490 38.487 -0.071 0.000 1.102 110 N HN 0.615 nan 8.380 nan 0.000 0.593 111 I N -0.123 120.332 120.570 -0.192 0.000 3.534 111 I HA 0.032 4.209 4.170 0.012 0.000 0.251 111 I C 1.035 177.070 176.117 -0.137 0.000 1.136 111 I CA -0.154 61.019 61.300 -0.212 0.000 1.475 111 I CB 0.073 37.835 38.000 -0.396 0.000 1.526 111 I HN 0.138 nan 8.210 nan 0.000 0.454 112 E N 2.924 123.010 120.200 -0.191 0.000 2.374 112 E HA 0.257 4.614 4.350 0.012 0.000 0.260 112 E C -0.794 175.775 176.600 -0.052 0.000 1.101 112 E CA -0.464 55.870 56.400 -0.111 0.000 0.907 112 E CB 0.872 30.476 29.700 -0.160 0.000 1.014 112 E HN -0.063 nan 8.360 nan 0.000 0.427 113 K N 2.329 122.734 120.400 0.008 0.000 2.397 113 K HA 0.454 4.781 4.320 0.012 0.000 0.253 113 K C -0.702 175.921 176.600 0.038 0.000 0.932 113 K CA -0.621 55.689 56.287 0.038 0.000 0.795 113 K CB 1.745 34.280 32.500 0.058 0.000 1.159 113 K HN 0.570 nan 8.250 nan 0.000 0.424 114 I N 1.566 122.162 120.570 0.044 0.000 2.377 114 I HA 0.303 4.480 4.170 0.012 0.000 0.293 114 I C -0.027 176.103 176.117 0.023 0.000 0.987 114 I CA -0.460 60.855 61.300 0.025 0.000 1.185 114 I CB 1.809 39.819 38.000 0.017 0.000 1.341 114 I HN 0.368 nan 8.210 nan 0.000 0.455 115 S N 6.131 121.844 115.700 0.021 0.000 2.599 115 S HA 0.659 5.136 4.470 0.012 0.000 0.294 115 S C -0.469 174.135 174.600 0.006 0.000 1.094 115 S CA -0.858 57.349 58.200 0.013 0.000 0.931 115 S CB 2.260 65.469 63.200 0.015 0.000 1.093 115 S HN 0.454 nan 8.310 nan 0.000 0.488 116 M N 1.774 121.370 119.600 -0.006 0.000 2.444 116 M HA 0.498 4.985 4.480 0.012 0.000 0.319 116 M C -1.015 175.269 176.300 -0.026 0.000 1.183 116 M CA -0.548 54.745 55.300 -0.012 0.000 1.032 116 M CB 0.769 33.359 32.600 -0.016 0.000 1.569 116 M HN 0.385 nan 8.290 nan 0.000 0.468 117 L N 1.000 122.206 121.223 -0.029 0.000 2.307 117 L HA 0.279 4.627 4.340 0.012 0.000 0.282 117 L C 1.079 177.912 176.870 -0.061 0.000 1.051 117 L CA -0.115 54.697 54.840 -0.047 0.000 0.804 117 L CB 1.350 43.389 42.059 -0.033 0.000 1.197 117 L HN 0.842 nan 8.230 nan 0.000 0.431 118 E N 1.918 122.065 120.200 -0.089 0.000 2.099 118 E HA 0.016 4.374 4.350 0.012 0.000 0.191 118 E C -0.059 176.481 176.600 -0.100 0.000 0.962 118 E CA 0.673 57.022 56.400 -0.085 0.000 0.826 118 E CB 0.716 30.358 29.700 -0.097 0.000 0.788 118 E HN 0.430 nan 8.360 nan 0.000 0.461 119 K N -0.094 120.227 120.400 -0.131 0.000 2.551 119 K HA 0.460 4.788 4.320 0.012 0.000 0.269 119 K C -1.701 174.751 176.600 -0.247 0.000 0.949 119 K CA -0.400 55.749 56.287 -0.230 0.000 0.849 119 K CB 1.751 34.063 32.500 -0.313 0.000 1.411 119 K HN -0.018 nan 8.250 nan 0.000 0.432 120 I N 3.441 123.800 120.570 -0.351 0.000 2.474 120 I HA 0.401 4.578 4.170 0.012 0.000 0.294 120 I C -1.117 174.774 176.117 -0.378 0.000 1.005 120 I CA -0.898 60.291 61.300 -0.185 0.000 1.113 120 I CB 1.293 39.258 38.000 -0.059 0.000 1.289 120 I HN 0.546 nan 8.210 nan 0.000 0.436 121 Y N 6.268 126.670 120.300 0.170 0.000 2.331 121 Y HA 0.555 5.110 4.550 0.009 0.000 0.334 121 Y C -0.223 175.902 175.900 0.375 0.000 0.960 121 Y CA -0.562 57.678 58.100 0.233 0.000 1.130 121 Y CB 1.583 40.172 38.460 0.215 0.000 1.164 121 Y HN 0.308 nan 8.280 nan 0.000 0.458 122 I N 3.115 123.925 120.570 0.399 0.000 2.441 122 I HA 0.193 4.370 4.170 0.012 0.000 0.295 122 I C 0.130 176.353 176.117 0.176 0.000 0.994 122 I CA -0.975 60.474 61.300 0.247 0.000 1.144 122 I CB 1.065 39.149 38.000 0.141 0.000 1.314 122 I HN 0.613 nan 8.210 nan 0.000 0.445 123 H N 8.298 127.191 119.070 -0.294 0.000 3.125 123 H HA 0.016 4.580 4.556 0.013 0.000 0.310 123 H C -1.607 173.641 175.328 -0.133 0.000 0.980 123 H CA -0.803 54.865 56.048 -0.632 0.000 1.422 123 H CB 1.223 30.502 29.762 -0.806 0.000 1.432 123 H HN 0.361 nan 8.280 nan 0.000 0.577 124 P HA -0.133 nan 4.420 nan 0.000 0.221 124 P C 0.577 177.977 177.300 0.168 0.000 1.145 124 P CA 1.265 64.389 63.100 0.040 0.000 0.795 124 P CB 0.295 31.990 31.700 -0.009 0.000 0.775 125 R N -1.505 119.233 120.500 0.397 0.000 2.586 125 R HA 0.123 4.471 4.340 0.012 0.000 0.336 125 R C 0.137 176.521 176.300 0.140 0.000 1.060 125 R CA -0.753 55.487 56.100 0.233 0.000 1.079 125 R CB -0.359 30.052 30.300 0.186 0.000 1.317 125 R HN 0.171 nan 8.270 nan 0.000 0.568 126 Y N 2.329 122.677 120.300 0.081 0.000 2.745 126 Y HA -0.030 4.528 4.550 0.013 0.000 0.335 126 Y C 0.048 175.961 175.900 0.022 0.000 1.212 126 Y CA -0.605 57.513 58.100 0.030 0.000 1.535 126 Y CB 0.067 38.600 38.460 0.121 0.000 1.220 126 Y HN -0.104 nan 8.280 nan 0.000 0.531 127 N N 8.487 127.021 118.700 -0.277 0.000 2.918 127 N HA 0.033 4.780 4.740 0.012 0.000 0.247 127 N C 0.659 175.810 175.510 -0.598 0.000 1.117 127 N CA -0.466 52.303 53.050 -0.467 0.000 1.005 127 N CB -0.274 38.037 38.487 -0.294 0.000 1.297 127 N HN 0.877 nan 8.380 nan 0.000 0.513 128 W N 2.762 123.567 121.300 -0.824 0.000 2.584 128 W HA 0.040 4.707 4.660 0.012 0.000 0.264 128 W C 0.687 177.006 176.519 -0.333 0.000 1.264 128 W CA -0.149 56.841 57.345 -0.592 0.000 1.306 128 W CB -0.370 28.742 29.460 -0.580 0.000 1.110 128 W HN 0.288 nan 8.180 nan 0.000 0.606 129 R N 0.780 120.791 120.500 -0.816 0.000 2.148 129 R HA -0.072 4.275 4.340 0.012 0.000 0.227 129 R C 2.047 178.132 176.300 -0.358 0.000 1.103 129 R CA 1.700 57.411 56.100 -0.648 0.000 0.983 129 R CB -0.127 29.641 30.300 -0.887 0.000 0.874 129 R HN 0.364 nan 8.270 nan 0.000 0.451 130 E N 0.271 120.261 120.200 -0.350 0.000 2.870 130 E HA -0.035 4.322 4.350 0.012 0.000 0.185 130 E C 0.217 176.619 176.600 -0.329 0.000 1.084 130 E CA 0.354 56.580 56.400 -0.291 0.000 1.246 130 E CB 0.446 29.984 29.700 -0.269 0.000 1.382 130 E HN 0.294 nan 8.360 nan 0.000 0.492 131 N N 0.635 119.125 118.700 -0.349 0.000 2.194 131 N HA 0.125 4.872 4.740 0.012 0.000 0.231 131 N C 0.211 175.442 175.510 -0.466 0.000 1.247 131 N CA -0.077 52.679 53.050 -0.491 0.000 0.884 131 N CB 0.504 38.765 38.487 -0.377 0.000 1.146 131 N HN 0.316 nan 8.380 nan 0.000 0.516 132 L N -0.162 120.897 121.223 -0.272 0.000 4.089 132 L HA -0.229 4.119 4.340 0.012 0.000 0.408 132 L C -0.581 176.342 176.870 0.088 0.000 1.184 132 L CA 0.649 55.469 54.840 -0.032 0.000 0.947 132 L CB -1.705 40.325 42.059 -0.048 0.000 2.066 132 L HN 0.280 nan 8.230 nan 0.000 0.851 133 D N 1.352 121.744 120.400 -0.014 0.000 2.493 133 D HA 0.149 4.797 4.640 0.012 0.000 0.240 133 D C 0.971 177.292 176.300 0.035 0.000 1.142 133 D CA 0.579 54.585 54.000 0.010 0.000 0.872 133 D CB 0.413 41.176 40.800 -0.062 0.000 1.173 133 D HN 0.202 nan 8.370 nan 0.000 0.467 134 R N 1.792 122.290 120.500 -0.003 0.000 3.332 134 R HA -0.206 4.142 4.340 0.012 0.000 0.263 134 R C -0.833 175.477 176.300 0.016 0.000 1.053 134 R CA 0.506 56.527 56.100 -0.131 0.000 0.705 134 R CB -1.577 28.446 30.300 -0.462 0.000 1.166 134 R HN 0.479 nan 8.270 nan 0.000 0.427 135 D N 1.406 121.880 120.400 0.124 0.000 2.498 135 D HA 0.327 4.974 4.640 0.012 0.000 0.229 135 D C -0.209 176.092 176.300 0.001 0.000 1.188 135 D CA 0.222 54.288 54.000 0.109 0.000 1.028 135 D CB 0.152 41.107 40.800 0.258 0.000 1.087 135 D HN 0.378 nan 8.370 nan 0.000 0.510 136 I N 1.351 121.859 120.570 -0.104 0.000 2.775 136 I HA 0.652 4.829 4.170 0.012 0.000 0.295 136 I C -1.777 174.348 176.117 0.013 0.000 1.287 136 I CA -0.579 60.720 61.300 -0.002 0.000 1.029 136 I CB 1.724 39.765 38.000 0.068 0.000 1.282 136 I HN 0.319 nan 8.210 nan 0.000 0.426 137 A N 7.010 129.946 122.820 0.193 0.000 2.572 137 A HA 0.848 5.175 4.320 0.012 0.000 0.295 137 A C -2.117 175.728 177.584 0.435 0.000 1.072 137 A CA -0.527 51.707 52.037 0.329 0.000 0.691 137 A CB 1.823 20.917 19.000 0.157 0.000 1.291 137 A HN 0.626 nan 8.150 nan 0.000 0.404 138 L N 1.065 122.606 121.223 0.531 0.000 2.354 138 L HA 0.717 5.065 4.340 0.012 0.000 0.269 138 L C -0.594 176.580 176.870 0.506 0.000 1.005 138 L CA -0.387 54.749 54.840 0.494 0.000 0.819 138 L CB 2.129 44.428 42.059 0.401 0.000 1.311 138 L HN 0.775 nan 8.230 nan 0.000 0.423 139 M N 3.079 122.947 119.600 0.447 0.000 2.327 139 M HA 0.406 4.893 4.480 0.012 0.000 0.298 139 M C -0.905 175.427 176.300 0.053 0.000 1.065 139 M CA -0.542 54.903 55.300 0.242 0.000 0.916 139 M CB 2.530 35.215 32.600 0.141 0.000 1.630 139 M HN 0.334 nan 8.290 nan 0.000 0.442 140 K N 3.854 124.137 120.400 -0.194 0.000 2.240 140 K HA 0.571 4.898 4.320 0.012 0.000 0.271 140 K C -1.079 175.312 176.600 -0.348 0.000 1.018 140 K CA -0.448 55.437 56.287 -0.670 0.000 0.874 140 K CB 0.961 33.013 32.500 -0.747 0.000 1.098 140 K HN 0.723 nan 8.250 nan 0.000 0.458 141 L N 4.209 125.235 121.223 -0.329 0.000 2.439 141 L HA 0.098 4.445 4.340 0.012 0.000 0.269 141 L C 1.608 178.385 176.870 -0.156 0.000 1.179 141 L CA -0.078 54.661 54.840 -0.169 0.000 0.828 141 L CB 0.611 42.604 42.059 -0.109 0.000 1.106 141 L HN 0.747 nan 8.230 nan 0.000 0.467 142 K N 1.158 121.502 120.400 -0.094 0.000 2.057 142 K HA -0.134 4.193 4.320 0.012 0.000 0.207 142 K C -0.269 176.291 176.600 -0.066 0.000 1.049 142 K CA 1.491 57.734 56.287 -0.073 0.000 0.931 142 K CB 0.231 32.703 32.500 -0.046 0.000 0.714 142 K HN 0.514 nan 8.250 nan 0.000 0.440 143 K N -0.206 120.159 120.400 -0.058 0.000 2.502 143 K HA 0.372 4.699 4.320 0.012 0.000 0.257 143 K C -2.858 173.712 176.600 -0.049 0.000 0.938 143 K CA -2.331 53.926 56.287 -0.049 0.000 0.819 143 K CB 1.292 33.772 32.500 -0.032 0.000 1.333 143 K HN -0.280 nan 8.250 nan 0.000 0.434 144 P HA -0.047 nan 4.420 nan 0.000 0.267 144 P C -0.705 176.567 177.300 -0.045 0.000 1.200 144 P CA -0.595 62.473 63.100 -0.052 0.000 0.772 144 P CB 0.571 32.228 31.700 -0.071 0.000 0.855 145 V N 2.259 122.161 119.914 -0.020 0.000 2.539 145 V HA 0.623 4.750 4.120 0.012 0.000 0.292 145 V C -0.153 175.892 176.094 -0.080 0.000 1.045 145 V CA -0.756 61.551 62.300 0.011 0.000 0.945 145 V CB 1.095 32.982 31.823 0.107 0.000 0.993 145 V HN 0.702 nan 8.190 nan 0.000 0.464 146 A N 6.173 128.958 122.820 -0.058 0.000 2.363 146 A HA 0.679 5.006 4.320 0.012 0.000 0.270 146 A C -0.436 177.184 177.584 0.059 0.000 1.121 146 A CA -0.343 51.616 52.037 -0.130 0.000 0.800 146 A CB 0.053 19.021 19.000 -0.053 0.000 1.052 146 A HN 0.673 nan 8.150 nan 0.000 0.493 147 F N 1.363 121.350 119.950 0.062 0.000 2.403 147 F HA 0.535 5.071 4.527 0.014 0.000 0.320 147 F C 1.326 177.173 175.800 0.078 0.000 1.176 147 F CA -0.027 58.026 58.000 0.089 0.000 1.206 147 F CB 0.835 39.906 39.000 0.118 0.000 1.235 147 F HN 0.786 nan 8.300 nan 0.000 0.565 148 S N -0.813 115.058 115.700 0.285 0.000 2.800 148 S HA 0.319 4.796 4.470 0.012 0.000 0.293 148 S C 0.028 174.603 174.600 -0.041 0.000 1.209 148 S CA -0.712 57.554 58.200 0.110 0.000 0.884 148 S CB 1.088 64.365 63.200 0.127 0.000 1.244 148 S HN 0.334 nan 8.310 nan 0.000 0.540 149 D N 0.043 120.267 120.400 -0.293 0.000 2.264 149 D HA 0.068 4.715 4.640 0.012 0.000 0.208 149 D C 0.897 176.818 176.300 -0.632 0.000 0.966 149 D CA 1.503 55.165 54.000 -0.562 0.000 0.864 149 D CB -0.276 39.988 40.800 -0.894 0.000 0.933 149 D HN 0.618 nan 8.370 nan 0.000 0.499 150 Y N -0.718 119.570 120.300 -0.021 0.000 2.442 150 Y HA 0.340 4.897 4.550 0.012 0.000 0.250 150 Y C 0.815 176.705 175.900 -0.018 0.000 1.113 150 Y CA -0.220 57.854 58.100 -0.044 0.000 1.273 150 Y CB 0.912 39.353 38.460 -0.033 0.000 1.138 150 Y HN -0.213 nan 8.280 nan 0.000 0.522 151 I N 0.642 121.298 120.570 0.143 0.000 2.410 151 I HA 0.364 4.541 4.170 0.012 0.000 0.286 151 I C -1.243 174.957 176.117 0.138 0.000 1.009 151 I CA -0.519 60.878 61.300 0.162 0.000 1.111 151 I CB 1.440 39.584 38.000 0.239 0.000 1.262 151 I HN 0.072 nan 8.210 nan 0.000 0.443 152 H N 7.189 126.195 119.070 -0.106 0.000 3.123 152 H HA 0.401 4.965 4.556 0.013 0.000 0.346 152 H C -2.939 172.331 175.328 -0.097 0.000 1.138 152 H CA -0.967 54.902 56.048 -0.298 0.000 1.273 152 H CB 2.975 32.649 29.762 -0.146 0.000 1.926 152 H HN 0.220 nan 8.280 nan 0.000 0.524 153 P HA 0.150 nan 4.420 nan 0.000 0.276 153 P C -0.683 176.602 177.300 -0.024 0.000 1.244 153 P CA -0.377 62.616 63.100 -0.178 0.000 0.801 153 P CB 1.599 33.122 31.700 -0.295 0.000 1.006 154 V N 2.074 121.906 119.914 -0.136 0.000 2.837 154 V HA 0.304 4.432 4.120 0.012 0.000 0.310 154 V C -0.175 175.717 176.094 -0.337 0.000 1.059 154 V CA -0.516 61.443 62.300 -0.569 0.000 1.004 154 V CB 1.336 32.504 31.823 -1.092 0.000 1.045 154 V HN 0.686 nan 8.190 nan 0.000 0.465 155 C N 5.252 124.307 119.300 -0.408 0.000 2.459 155 C HA 0.525 4.993 4.460 0.012 0.000 0.374 155 C C -0.093 174.846 174.990 -0.086 0.000 1.241 155 C CA -0.825 58.009 59.018 -0.307 0.000 2.352 155 C CB 0.487 27.811 27.740 -0.693 0.000 2.490 155 C HN 0.647 nan 8.230 nan 0.000 0.583 156 L N 4.609 125.875 121.223 0.071 0.000 2.307 156 L HA 0.520 4.867 4.340 0.012 0.000 0.282 156 L C -1.718 175.362 176.870 0.350 0.000 1.051 156 L CA -1.935 53.018 54.840 0.189 0.000 0.804 156 L CB 0.676 42.818 42.059 0.139 0.000 1.197 156 L HN 0.497 nan 8.230 nan 0.000 0.431 157 P HA 0.169 nan 4.420 nan 0.000 0.274 157 P C -1.276 176.126 177.300 0.171 0.000 1.237 157 P CA -0.413 62.811 63.100 0.207 0.000 0.793 157 P CB 0.920 32.667 31.700 0.078 0.000 0.977 158 D N 0.944 121.320 120.400 -0.039 0.000 2.385 158 D HA 0.158 4.805 4.640 0.012 0.000 0.254 158 D C 0.979 177.008 176.300 -0.452 0.000 1.053 158 D CA -0.826 53.142 54.000 -0.053 0.000 0.992 158 D CB 1.633 42.402 40.800 -0.053 0.000 1.145 158 D HN 0.238 nan 8.370 nan 0.000 0.523 159 R N 0.188 120.384 120.500 -0.507 0.000 2.103 159 R HA -0.202 4.145 4.340 0.012 0.000 0.242 159 R C 1.317 177.264 176.300 -0.590 0.000 1.142 159 R CA 1.775 57.316 56.100 -0.933 0.000 0.960 159 R CB -0.145 29.997 30.300 -0.263 0.000 0.858 159 R HN 0.474 nan 8.270 nan 0.000 0.439 160 E N -0.885 119.099 120.200 -0.360 0.000 2.072 160 E HA -0.074 4.283 4.350 0.012 0.000 0.191 160 E C 1.980 178.385 176.600 -0.324 0.000 0.985 160 E CA 1.796 58.017 56.400 -0.298 0.000 0.801 160 E CB -0.371 29.179 29.700 -0.250 0.000 0.750 160 E HN 0.301 nan 8.360 nan 0.000 0.452 161 T N 0.530 114.864 114.554 -0.366 0.000 2.737 161 T HA -0.128 4.229 4.350 0.012 0.000 0.265 161 T C 1.953 176.459 174.700 -0.323 0.000 1.038 161 T CA 1.352 63.224 62.100 -0.379 0.000 1.144 161 T CB -0.399 68.089 68.868 -0.633 0.000 0.866 161 T HN 0.285 nan 8.240 nan 0.000 0.434 162 A N 1.562 124.146 122.820 -0.394 0.000 1.883 162 A HA 0.102 4.429 4.320 0.012 0.000 0.217 162 A C 2.649 180.091 177.584 -0.238 0.000 1.186 162 A CA 1.935 53.787 52.037 -0.309 0.000 0.624 162 A CB -1.161 17.594 19.000 -0.407 0.000 0.822 162 A HN 0.508 nan 8.150 nan 0.000 0.444 163 A N -1.082 121.578 122.820 -0.266 0.000 1.933 163 A HA -0.096 4.232 4.320 0.012 0.000 0.218 163 A C 2.476 179.971 177.584 -0.148 0.000 1.175 163 A CA 2.203 54.132 52.037 -0.180 0.000 0.628 163 A CB -0.794 18.100 19.000 -0.176 0.000 0.814 163 A HN 0.554 nan 8.150 nan 0.000 0.444 164 S N -1.176 114.447 115.700 -0.128 0.000 2.414 164 S HA 0.095 4.572 4.470 0.012 0.000 0.227 164 S C 1.691 176.311 174.600 0.034 0.000 1.022 164 S CA 1.016 59.204 58.200 -0.020 0.000 0.958 164 S CB -0.261 62.971 63.200 0.053 0.000 0.797 164 S HN 0.480 nan 8.310 nan 0.000 0.493 165 L N 0.477 121.691 121.223 -0.016 0.000 2.515 165 L HA 0.372 4.720 4.340 0.012 0.000 0.223 165 L C 0.527 177.336 176.870 -0.102 0.000 1.079 165 L CA 0.158 55.029 54.840 0.053 0.000 0.857 165 L CB 0.026 42.103 42.059 0.030 0.000 1.050 165 L HN 0.178 nan 8.230 nan 0.000 0.476 166 L N 2.067 123.157 121.223 -0.221 0.000 2.391 166 L HA 0.137 4.485 4.340 0.012 0.000 0.249 166 L C -0.402 176.246 176.870 -0.370 0.000 1.308 166 L CA 0.298 54.937 54.840 -0.335 0.000 1.209 166 L CB -0.240 41.609 42.059 -0.350 0.000 1.401 166 L HN 0.322 nan 8.230 nan 0.000 0.416 167 Q N 1.038 120.542 119.800 -0.493 0.000 2.394 167 Q HA 0.569 4.916 4.340 0.012 0.000 0.273 167 Q C -0.279 175.470 176.000 -0.418 0.000 1.089 167 Q CA -0.859 54.607 55.803 -0.561 0.000 0.812 167 Q CB 2.704 30.867 28.738 -0.959 0.000 1.353 167 Q HN 0.510 nan 8.270 nan 0.000 0.438 168 A N 0.653 123.312 122.820 -0.269 0.000 2.540 168 A HA 0.430 4.757 4.320 0.012 0.000 0.239 168 A C 1.181 178.729 177.584 -0.059 0.000 1.061 168 A CA 1.213 53.160 52.037 -0.151 0.000 0.758 168 A CB -0.629 18.300 19.000 -0.119 0.000 0.991 168 A HN 1.046 nan 8.150 nan 0.000 0.502 169 G N 0.706 109.509 108.800 0.005 0.000 2.317 169 G HA2 -0.232 3.735 3.960 0.012 0.000 0.227 169 G HA3 -0.232 3.735 3.960 0.012 0.000 0.227 169 G C 0.136 175.153 174.900 0.195 0.000 1.042 169 G CA 0.311 45.467 45.100 0.092 0.000 0.623 169 G HN 0.792 nan 8.290 nan 0.000 0.509 170 Y N 2.227 122.488 120.300 -0.064 0.000 2.511 170 Y HA 0.524 5.081 4.550 0.012 0.000 0.332 170 Y C 1.186 177.062 175.900 -0.039 0.000 1.177 170 Y CA -0.362 57.702 58.100 -0.059 0.000 1.422 170 Y CB 0.582 38.996 38.460 -0.077 0.000 1.271 170 Y HN 0.167 nan 8.280 nan 0.000 0.550 171 K N 1.681 122.121 120.400 0.067 0.000 2.118 171 K HA 0.648 4.976 4.320 0.012 0.000 0.267 171 K C 0.328 176.931 176.600 0.005 0.000 0.991 171 K CA -0.489 55.819 56.287 0.036 0.000 0.916 171 K CB 1.299 33.799 32.500 0.000 0.000 1.041 171 K HN 0.859 nan 8.250 nan 0.000 0.455 172 G N 0.985 109.745 108.800 -0.066 0.000 2.788 172 G HA2 0.538 4.505 3.960 0.012 0.000 0.293 172 G HA3 0.538 4.505 3.960 0.012 0.000 0.293 172 G C -1.421 173.162 174.900 -0.527 0.000 1.305 172 G CA -0.638 44.144 45.100 -0.529 0.000 1.005 172 G HN 0.514 nan 8.290 nan 0.000 0.496 173 R N -0.596 119.551 120.500 -0.588 0.000 2.599 173 R HA 0.650 4.997 4.340 0.012 0.000 0.295 173 R C -1.536 174.615 176.300 -0.249 0.000 0.963 173 R CA -0.445 55.501 56.100 -0.258 0.000 0.883 173 R CB 2.119 32.394 30.300 -0.042 0.000 1.171 173 R HN 0.337 nan 8.270 nan 0.000 0.450 174 V N 2.771 122.641 119.914 -0.074 0.000 2.604 174 V HA 0.540 4.667 4.120 0.012 0.000 0.305 174 V C -0.308 175.789 176.094 0.006 0.000 1.043 174 V CA -0.723 61.604 62.300 0.045 0.000 0.888 174 V CB 1.923 33.865 31.823 0.199 0.000 0.995 174 V HN 1.002 nan 8.190 nan 0.000 0.429 175 T N 0.283 114.830 114.554 -0.012 0.000 2.906 175 T HA 0.962 5.320 4.350 0.012 0.000 0.295 175 T C -0.202 174.394 174.700 -0.174 0.000 1.061 175 T CA -0.335 61.688 62.100 -0.128 0.000 1.000 175 T CB 2.128 70.875 68.868 -0.202 0.000 1.103 175 T HN 1.482 nan 8.240 nan 0.000 0.486 176 G N -0.121 108.487 108.800 -0.319 0.000 2.368 176 G HA2 0.415 4.383 3.960 0.012 0.000 0.293 176 G HA3 0.415 4.383 3.960 0.012 0.000 0.293 176 G C -1.180 173.495 174.900 -0.374 0.000 1.467 176 G CA -0.851 44.049 45.100 -0.333 0.000 0.804 176 G HN 0.667 nan 8.290 nan 0.000 0.535 177 W N 1.149 122.469 121.300 0.033 0.000 3.102 177 W HA 0.374 5.041 4.660 0.012 0.000 0.401 177 W C 1.099 177.638 176.519 0.033 0.000 1.070 177 W CA -0.185 57.170 57.345 0.017 0.000 1.921 177 W CB 0.742 30.212 29.460 0.017 0.000 1.118 177 W HN 0.802 nan 8.180 nan 0.000 0.647 178 G N 1.454 110.368 108.800 0.190 0.000 2.653 178 G HA2 -0.003 3.965 3.960 0.012 0.000 0.265 178 G HA3 -0.003 3.965 3.960 0.012 0.000 0.265 178 G C 0.308 175.275 174.900 0.112 0.000 1.237 178 G CA -0.461 44.729 45.100 0.150 0.000 0.946 178 G HN -0.092 nan 8.290 nan 0.000 0.522 179 N N -0.768 117.987 118.700 0.093 0.000 2.345 179 N HA -0.017 4.731 4.740 0.012 0.000 0.243 179 N C 1.339 176.885 175.510 0.060 0.000 1.246 179 N CA -0.050 53.042 53.050 0.070 0.000 0.863 179 N CB 0.877 39.399 38.487 0.059 0.000 1.096 179 N HN 0.342 nan 8.380 nan 0.000 0.446 180 L N 0.296 121.549 121.223 0.050 0.000 2.558 180 L HA 0.094 4.442 4.340 0.012 0.000 0.225 180 L C 0.469 177.361 176.870 0.038 0.000 1.128 180 L CA 0.578 55.443 54.840 0.042 0.000 0.868 180 L CB -0.353 41.727 42.059 0.036 0.000 1.006 180 L HN 0.557 nan 8.230 nan 0.000 0.454 181 K N -1.680 118.743 120.400 0.038 0.000 2.587 181 K HA 0.192 4.520 4.320 0.012 0.000 0.276 181 K C -0.045 176.575 176.600 0.034 0.000 0.956 181 K CA -0.740 55.567 56.287 0.033 0.000 0.857 181 K CB 1.669 34.185 32.500 0.026 0.000 1.431 181 K HN -0.255 nan 8.250 nan 0.000 0.420 182 E N 0.371 120.590 120.200 0.033 0.000 2.097 182 E HA -0.166 4.191 4.350 0.012 0.000 0.196 182 E C 0.028 176.643 176.600 0.025 0.000 1.000 182 E CA 1.824 58.244 56.400 0.033 0.000 0.804 182 E CB 0.304 30.023 29.700 0.032 0.000 0.740 182 E HN 0.546 nan 8.360 nan 0.000 0.454 192 Q N 1.706 121.531 119.800 0.043 0.000 2.306 192 Q HA 0.556 4.904 4.340 0.012 0.000 0.265 192 Q C -2.708 173.328 176.000 0.060 0.000 1.022 192 Q CA -1.928 53.910 55.803 0.059 0.000 0.853 192 Q CB 2.480 31.253 28.738 0.060 0.000 1.327 192 Q HN 0.328 nan 8.270 nan 0.000 0.449 193 P HA 0.136 nan 4.420 nan 0.000 0.278 193 P C 0.278 177.624 177.300 0.076 0.000 1.258 193 P CA -0.307 62.836 63.100 0.071 0.000 0.811 193 P CB 1.269 33.013 31.700 0.074 0.000 1.063 194 S N 0.145 115.874 115.700 0.048 0.000 2.421 194 S HA 0.089 4.567 4.470 0.012 0.000 0.224 194 S C 0.834 175.450 174.600 0.027 0.000 1.035 194 S CA 0.654 58.873 58.200 0.032 0.000 0.953 194 S CB -0.412 62.799 63.200 0.018 0.000 0.810 194 S HN 0.437 nan 8.310 nan 0.000 0.497 195 V N -0.665 119.252 119.914 0.005 0.000 3.141 195 V HA 0.680 4.807 4.120 0.012 0.000 0.312 195 V C -0.279 175.785 176.094 -0.049 0.000 1.157 195 V CA -1.487 60.751 62.300 -0.104 0.000 1.041 195 V CB 1.056 32.630 31.823 -0.416 0.000 1.071 195 V HN 0.237 nan 8.190 nan 0.000 0.441 196 L N 2.473 123.596 121.223 -0.166 0.000 2.578 196 L HA 0.243 4.591 4.340 0.012 0.000 0.279 196 L C 0.257 176.940 176.870 -0.310 0.000 1.227 196 L CA 1.195 55.744 54.840 -0.485 0.000 0.900 196 L CB -0.050 41.688 42.059 -0.534 0.000 1.144 196 L HN 0.823 nan 8.230 nan 0.000 0.496 197 Q N 3.765 123.384 119.800 -0.303 0.000 2.215 197 Q HA 0.627 4.975 4.340 0.012 0.000 0.256 197 Q C -1.069 174.837 176.000 -0.156 0.000 0.972 197 Q CA -0.565 55.143 55.803 -0.159 0.000 0.889 197 Q CB 2.319 31.005 28.738 -0.088 0.000 1.281 197 Q HN 0.573 nan 8.270 nan 0.000 0.456 198 V N 0.586 120.449 119.914 -0.087 0.000 2.971 198 V HA 0.765 4.892 4.120 0.012 0.000 0.309 198 V C -1.629 174.456 176.094 -0.015 0.000 1.130 198 V CA -0.653 61.606 62.300 -0.068 0.000 0.964 198 V CB 2.372 34.148 31.823 -0.078 0.000 1.029 198 V HN 0.522 nan 8.190 nan 0.000 0.427 199 V N 5.712 125.630 119.914 0.007 0.000 2.969 199 V HA 0.659 4.786 4.120 0.012 0.000 0.304 199 V C -1.387 174.738 176.094 0.052 0.000 1.192 199 V CA -0.653 61.678 62.300 0.051 0.000 0.962 199 V CB 2.660 34.534 31.823 0.085 0.000 1.045 199 V HN 0.998 nan 8.190 nan 0.000 0.428 200 N N 5.885 124.632 118.700 0.079 0.000 2.421 200 N HA 0.739 5.486 4.740 0.012 0.000 0.285 200 N C -1.181 174.380 175.510 0.086 0.000 1.027 200 N CA -0.171 52.914 53.050 0.057 0.000 0.918 200 N CB 1.819 40.350 38.487 0.073 0.000 1.152 200 N HN 0.600 nan 8.380 nan 0.000 0.485 201 L N 2.407 123.640 121.223 0.017 0.000 2.422 201 L HA 0.576 4.923 4.340 0.012 0.000 0.264 201 L C -2.432 174.393 176.870 -0.074 0.000 0.984 201 L CA -1.950 52.841 54.840 -0.082 0.000 0.819 201 L CB 2.997 45.083 42.059 0.045 0.000 1.330 201 L HN 0.271 nan 8.230 nan 0.000 0.410 202 P HA 0.280 nan 4.420 nan 0.000 0.284 202 P C -0.468 176.791 177.300 -0.069 0.000 1.253 202 P CA -0.254 62.769 63.100 -0.128 0.000 0.800 202 P CB 1.143 32.720 31.700 -0.205 0.000 0.961 203 I N 2.247 122.805 120.570 -0.021 0.000 2.692 203 I HA 0.060 4.238 4.170 0.012 0.000 0.284 203 I C 0.564 176.603 176.117 -0.129 0.000 1.159 203 I CA -0.019 61.223 61.300 -0.097 0.000 1.423 203 I CB 0.604 38.494 38.000 -0.183 0.000 1.380 203 I HN 0.064 nan 8.210 nan 0.000 0.580 204 V N 5.301 125.110 119.914 -0.175 0.000 2.630 204 V HA 0.201 4.328 4.120 0.012 0.000 0.305 204 V C -0.203 175.770 176.094 -0.202 0.000 1.046 204 V CA -0.936 61.222 62.300 -0.236 0.000 0.934 204 V CB 1.703 33.248 31.823 -0.463 0.000 1.003 204 V HN 0.632 nan 8.190 nan 0.000 0.451 205 E N 2.077 122.175 120.200 -0.170 0.000 2.529 205 E HA -0.003 4.354 4.350 0.012 0.000 0.259 205 E C 1.105 177.639 176.600 -0.109 0.000 0.966 205 E CA 0.241 56.570 56.400 -0.118 0.000 0.937 205 E CB 0.200 29.847 29.700 -0.088 0.000 0.923 205 E HN 0.532 nan 8.360 nan 0.000 0.468 206 R N 4.656 125.121 120.500 -0.059 0.000 2.103 206 R HA -0.158 4.189 4.340 0.012 0.000 0.242 206 R C -0.880 175.422 176.300 0.003 0.000 1.142 206 R CA 1.688 57.781 56.100 -0.012 0.000 0.960 206 R CB -0.824 29.487 30.300 0.019 0.000 0.858 206 R HN 0.471 nan 8.270 nan 0.000 0.439 207 P HA -0.105 nan 4.420 nan 0.000 0.216 207 P C 1.246 178.551 177.300 0.008 0.000 1.153 207 P CA 1.007 64.113 63.100 0.010 0.000 0.848 207 P CB 0.034 31.735 31.700 0.003 0.000 0.787 208 V N -0.544 119.346 119.914 -0.040 0.000 2.343 208 V HA -0.267 3.861 4.120 0.012 0.000 0.247 208 V C 2.561 178.610 176.094 -0.076 0.000 1.051 208 V CA 1.902 64.161 62.300 -0.068 0.000 1.036 208 V CB -1.517 30.206 31.823 -0.166 0.000 0.654 208 V HN 0.197 nan 8.190 nan 0.000 0.451 209 c N -0.262 118.269 118.600 -0.115 0.000 2.432 209 c HA -0.175 4.402 4.570 0.012 0.000 0.277 209 c C 2.794 177.033 174.090 0.249 0.000 1.249 209 c CA 1.138 57.465 56.329 -0.003 0.000 1.725 209 c CB -0.904 41.596 42.510 -0.018 0.000 2.028 209 c HN 0.507 nan 8.230 nan 0.000 0.477 210 K N 0.783 121.290 120.400 0.179 0.000 2.063 210 K HA -0.130 4.198 4.320 0.012 0.000 0.208 210 K C 1.298 177.987 176.600 0.150 0.000 1.048 210 K CA 1.579 57.969 56.287 0.171 0.000 0.928 210 K CB -0.223 32.343 32.500 0.110 0.000 0.713 210 K HN 0.405 nan 8.250 nan 0.000 0.442 211 D N -0.804 119.670 120.400 0.125 0.000 2.363 211 D HA -0.045 4.603 4.640 0.012 0.000 0.226 211 D C 1.187 177.578 176.300 0.152 0.000 1.020 211 D CA 0.646 54.716 54.000 0.116 0.000 0.892 211 D CB 0.196 41.049 40.800 0.089 0.000 0.900 211 D HN 0.214 nan 8.370 nan 0.000 0.531 212 S N -1.894 113.937 115.700 0.217 0.000 2.535 212 S HA 0.102 4.579 4.470 0.012 0.000 0.214 212 S C 0.882 175.622 174.600 0.234 0.000 0.980 212 S CA -0.216 58.140 58.200 0.260 0.000 0.907 212 S CB 0.713 64.170 63.200 0.429 0.000 0.790 212 S HN 0.058 nan 8.310 nan 0.000 0.510 213 T N -0.066 114.617 114.554 0.216 0.000 2.841 213 T HA 0.486 4.844 4.350 0.012 0.000 0.296 213 T C -0.117 174.654 174.700 0.118 0.000 1.166 213 T CA -0.783 61.429 62.100 0.187 0.000 1.007 213 T CB 1.682 70.704 68.868 0.257 0.000 1.253 213 T HN 0.069 nan 8.240 nan 0.000 0.511 214 R N 0.714 121.261 120.500 0.079 0.000 2.290 214 R HA 0.281 4.628 4.340 0.012 0.000 0.197 214 R C 0.556 176.850 176.300 -0.010 0.000 0.913 214 R CA -0.051 56.067 56.100 0.031 0.000 1.040 214 R CB 0.197 30.507 30.300 0.016 0.000 0.992 214 R HN 0.505 nan 8.270 nan 0.000 0.500 215 I N 2.103 122.656 120.570 -0.027 0.000 2.634 215 I HA 0.008 4.185 4.170 0.012 0.000 0.284 215 I C 0.827 176.896 176.117 -0.080 0.000 1.124 215 I CA 0.044 61.260 61.300 -0.139 0.000 1.417 215 I CB 0.400 38.187 38.000 -0.354 0.000 1.396 215 I HN -0.015 nan 8.210 nan 0.000 0.571 216 R N 6.877 127.311 120.500 -0.110 0.000 2.248 216 R HA 0.368 4.715 4.340 0.012 0.000 0.328 216 R C -0.365 175.913 176.300 -0.036 0.000 1.067 216 R CA -0.399 55.667 56.100 -0.056 0.000 0.924 216 R CB 0.324 30.583 30.300 -0.070 0.000 1.013 216 R HN 0.669 nan 8.270 nan 0.000 0.454 217 I N 1.615 122.206 120.570 0.035 0.000 2.488 217 I HA 0.479 4.657 4.170 0.012 0.000 0.299 217 I C 0.054 176.226 176.117 0.091 0.000 0.984 217 I CA -0.529 60.829 61.300 0.097 0.000 1.250 217 I CB 1.986 40.103 38.000 0.195 0.000 1.389 217 I HN 0.671 nan 8.210 nan 0.000 0.488 218 T N 0.133 114.752 114.554 0.107 0.000 2.919 218 T HA 0.367 4.725 4.350 0.012 0.000 0.282 218 T C 0.505 175.267 174.700 0.103 0.000 1.020 218 T CA -0.504 61.641 62.100 0.075 0.000 0.994 218 T CB 1.322 70.212 68.868 0.037 0.000 1.180 218 T HN 0.632 nan 8.240 nan 0.000 0.566 219 D N 0.341 120.776 120.400 0.059 0.000 2.312 219 D HA -0.012 4.636 4.640 0.012 0.000 0.211 219 D C 1.182 177.514 176.300 0.054 0.000 0.964 219 D CA 0.589 54.617 54.000 0.047 0.000 0.877 219 D CB -0.163 40.632 40.800 -0.008 0.000 0.924 219 D HN 0.443 nan 8.370 nan 0.000 0.515 220 N N 0.141 118.883 118.700 0.070 0.000 2.449 220 N HA 0.041 4.789 4.740 0.012 0.000 0.191 220 N C 0.228 175.876 175.510 0.230 0.000 1.161 220 N CA 0.318 53.431 53.050 0.106 0.000 0.863 220 N CB 0.335 38.845 38.487 0.038 0.000 0.980 220 N HN 0.344 nan 8.380 nan 0.000 0.458 221 M N -0.286 119.478 119.600 0.273 0.000 2.593 221 M HA 0.526 5.013 4.480 0.012 0.000 0.290 221 M C -1.119 175.393 176.300 0.353 0.000 1.244 221 M CA -1.140 54.327 55.300 0.279 0.000 0.857 221 M CB 2.438 35.236 32.600 0.331 0.000 1.738 221 M HN -0.093 nan 8.290 nan 0.000 0.461 222 F N -0.303 119.728 119.950 0.134 0.000 2.626 222 F HA 0.919 5.453 4.527 0.012 0.000 0.311 222 F C -0.942 174.725 175.800 -0.221 0.000 1.088 222 F CA -1.385 56.596 58.000 -0.033 0.000 0.949 222 F CB 0.907 39.835 39.000 -0.119 0.000 1.322 222 F HN 0.949 nan 8.300 nan 0.000 0.461 223 c N 1.718 120.190 118.600 -0.213 0.000 2.595 223 c HA 1.044 5.622 4.570 0.012 0.000 0.338 223 c C -0.447 173.513 174.090 -0.218 0.000 1.219 223 c CA 0.032 56.001 56.329 -0.600 0.000 1.811 223 c CB 0.813 42.542 42.510 -1.303 0.000 2.313 223 c HN 1.616 nan 8.230 nan 0.000 0.499 224 A N 1.031 123.778 122.820 -0.122 0.000 2.606 224 A HA 1.039 5.367 4.320 0.012 0.000 0.293 224 A C -0.203 177.459 177.584 0.129 0.000 1.082 224 A CA 0.274 52.296 52.037 -0.025 0.000 0.685 224 A CB 1.129 20.071 19.000 -0.096 0.000 1.284 224 A HN 3.049 nan 8.150 nan 0.000 0.408 225 G N -0.904 107.944 108.800 0.080 0.000 2.347 225 G HA2 0.440 4.408 3.960 0.012 0.000 0.321 225 G HA3 0.440 4.408 3.960 0.012 0.000 0.321 225 G C -1.388 173.556 174.900 0.074 0.000 1.412 225 G CA -0.881 44.291 45.100 0.120 0.000 0.990 225 G HN 0.923 nan 8.290 nan 0.000 0.637 226 Y N 0.590 121.003 120.300 0.189 0.000 2.300 226 Y HA 0.559 5.117 4.550 0.013 0.000 0.328 226 Y C 1.359 177.386 175.900 0.213 0.000 1.270 226 Y CA 0.011 58.210 58.100 0.165 0.000 1.352 226 Y CB 1.085 39.600 38.460 0.093 0.000 1.286 226 Y HN 0.434 nan 8.280 nan 0.000 0.536 227 K N 2.318 122.945 120.400 0.378 0.000 2.098 227 K HA 0.200 4.528 4.320 0.012 0.000 0.257 227 K C -1.833 174.872 176.600 0.175 0.000 0.999 227 K CA -1.606 54.859 56.287 0.297 0.000 0.924 227 K CB 0.620 33.267 32.500 0.246 0.000 1.028 227 K HN 0.296 nan 8.250 nan 0.000 0.466 228 P HA -0.221 nan 4.420 nan 0.000 0.220 228 P C 0.390 177.725 177.300 0.059 0.000 1.144 228 P CA 1.333 64.470 63.100 0.062 0.000 0.800 228 P CB 0.128 31.855 31.700 0.045 0.000 0.772 229 D N -0.519 119.926 120.400 0.075 0.000 2.354 229 D HA -0.079 4.569 4.640 0.012 0.000 0.209 229 D C 1.144 177.476 176.300 0.054 0.000 1.015 229 D CA 0.349 54.383 54.000 0.056 0.000 0.867 229 D CB -0.180 40.654 40.800 0.057 0.000 0.933 229 D HN 0.195 nan 8.370 nan 0.000 0.520 230 E N 0.633 120.881 120.200 0.081 0.000 2.418 230 E HA 0.038 4.396 4.350 0.012 0.000 0.197 230 E C 1.198 177.783 176.600 -0.026 0.000 1.026 230 E CA 0.518 56.961 56.400 0.071 0.000 0.862 230 E CB -0.201 29.618 29.700 0.198 0.000 0.799 230 E HN 0.487 nan 8.360 nan 0.000 0.518 231 G N 1.976 110.751 108.800 -0.041 0.000 2.273 231 G HA2 -0.307 3.660 3.960 0.012 0.000 0.280 231 G HA3 -0.307 3.660 3.960 0.012 0.000 0.280 231 G C -0.214 174.579 174.900 -0.179 0.000 1.047 231 G CA 0.805 45.856 45.100 -0.081 0.000 0.869 231 G HN 0.185 nan 8.290 nan 0.000 0.502 232 K N -1.085 119.142 120.400 -0.289 0.000 2.546 232 K HA 0.592 4.919 4.320 0.012 0.000 0.264 232 K C 0.272 176.655 176.600 -0.361 0.000 0.937 232 K CA -1.030 54.950 56.287 -0.513 0.000 0.833 232 K CB 1.921 33.718 32.500 -1.173 0.000 1.378 232 K HN 0.265 nan 8.250 nan 0.000 0.432 233 R N 0.156 120.555 120.500 -0.168 0.000 3.084 233 R HA 0.845 5.192 4.340 0.012 0.000 0.234 233 R C -0.540 175.861 176.300 0.167 0.000 1.433 233 R CA -1.423 54.705 56.100 0.047 0.000 1.053 233 R CB 1.669 31.982 30.300 0.021 0.000 1.449 233 R HN 0.761 nan 8.270 nan 0.000 0.505 234 G N 0.578 109.476 108.800 0.163 0.000 2.435 234 G HA2 0.266 4.234 3.960 0.012 0.000 0.603 234 G HA3 0.266 4.234 3.960 0.012 0.000 0.603 234 G C -1.999 172.996 174.900 0.160 0.000 1.496 234 G CA -0.602 44.600 45.100 0.169 0.000 0.896 234 G HN 0.596 nan 8.290 nan 0.000 0.657 235 D N -0.624 119.854 120.400 0.130 0.000 2.798 235 D HA 0.719 5.367 4.640 0.012 0.000 0.265 235 D C 0.292 176.661 176.300 0.116 0.000 1.223 235 D CA 0.685 54.761 54.000 0.127 0.000 0.743 235 D CB 1.429 42.281 40.800 0.087 0.000 1.276 235 D HN 1.251 nan 8.370 nan 0.000 0.421 236 A N 0.146 123.040 122.820 0.123 0.000 2.249 236 A HA 0.786 5.113 4.320 0.012 0.000 0.281 236 A C 0.040 177.673 177.584 0.082 0.000 1.127 236 A CA -0.073 52.029 52.037 0.107 0.000 0.833 236 A CB 0.755 19.825 19.000 0.117 0.000 1.140 236 A HN 0.725 nan 8.150 nan 0.000 0.502 237 c N -1.598 117.053 118.600 0.085 0.000 3.293 237 c HA 0.518 5.096 4.570 0.012 0.000 0.362 237 c C -0.187 173.964 174.090 0.101 0.000 1.539 237 c CA -0.506 55.872 56.329 0.083 0.000 1.201 237 c CB 0.671 43.224 42.510 0.071 0.000 1.770 237 c HN 1.063 nan 8.230 nan 0.000 0.440 238 E N 0.216 120.474 120.200 0.097 0.000 2.608 238 E HA 0.323 4.680 4.350 0.012 0.000 0.259 238 E C 1.105 177.778 176.600 0.122 0.000 0.951 238 E CA 1.789 58.254 56.400 0.110 0.000 0.945 238 E CB 0.004 29.749 29.700 0.075 0.000 0.916 238 E HN 1.481 nan 8.360 nan 0.000 0.477 239 G N 4.339 113.229 108.800 0.150 0.000 2.258 239 G HA2 -0.262 3.706 3.960 0.012 0.000 0.233 239 G HA3 -0.262 3.706 3.960 0.012 0.000 0.233 239 G C 0.688 175.698 174.900 0.183 0.000 1.006 239 G CA 0.315 45.512 45.100 0.163 0.000 0.620 239 G HN 0.669 nan 8.290 nan 0.000 0.511 240 D N 0.995 121.492 120.400 0.161 0.000 2.271 240 D HA 0.139 4.786 4.640 0.012 0.000 0.206 240 D C 1.974 178.370 176.300 0.160 0.000 0.967 240 D CA 1.017 55.105 54.000 0.147 0.000 0.867 240 D CB 0.022 40.891 40.800 0.116 0.000 0.960 240 D HN 0.720 nan 8.370 nan 0.000 0.509 241 S N -0.607 115.205 115.700 0.187 0.000 2.566 241 S HA 0.282 4.759 4.470 0.012 0.000 0.280 241 S C 1.476 176.169 174.600 0.154 0.000 1.343 241 S CA 0.480 58.814 58.200 0.223 0.000 1.036 241 S CB 1.336 64.792 63.200 0.427 0.000 0.866 241 S HN 0.397 nan 8.310 nan 0.000 0.526 242 G N 1.595 110.469 108.800 0.123 0.000 2.225 242 G HA2 -0.120 3.848 3.960 0.012 0.000 0.254 242 G HA3 -0.120 3.848 3.960 0.012 0.000 0.254 242 G C 0.576 175.559 174.900 0.138 0.000 0.988 242 G CA 0.160 45.297 45.100 0.062 0.000 0.625 242 G HN 1.477 nan 8.290 nan 0.000 0.527 243 G N 0.676 109.576 108.800 0.167 0.000 2.599 243 G HA2 0.620 4.588 3.960 0.012 0.000 0.264 243 G HA3 0.620 4.588 3.960 0.012 0.000 0.264 243 G C -2.039 173.000 174.900 0.233 0.000 1.200 243 G CA -0.321 44.891 45.100 0.186 0.000 0.896 243 G HN 0.342 nan 8.290 nan 0.000 0.536 244 P HA 0.301 nan 4.420 nan 0.000 0.286 244 P C -1.422 176.060 177.300 0.303 0.000 1.261 244 P CA -0.502 62.758 63.100 0.267 0.000 0.821 244 P CB 1.447 33.286 31.700 0.232 0.000 1.013 245 F N 4.529 124.593 119.950 0.189 0.000 2.375 245 F HA 0.429 4.963 4.527 0.012 0.000 0.361 245 F C -0.625 175.260 175.800 0.142 0.000 1.117 245 F CA -0.655 57.421 58.000 0.126 0.000 1.037 245 F CB 0.899 39.899 39.000 -0.000 0.000 1.192 245 F HN 0.190 nan 8.300 nan 0.000 0.452 246 V N 4.201 124.003 119.914 -0.188 0.000 2.919 246 V HA 0.714 4.842 4.120 0.012 0.000 0.316 246 V C -0.685 175.423 176.094 0.023 0.000 1.077 246 V CA -0.981 61.340 62.300 0.036 0.000 0.977 246 V CB 2.067 34.006 31.823 0.193 0.000 1.039 246 V HN 0.851 nan 8.190 nan 0.000 0.441 247 M N 2.253 121.956 119.600 0.172 0.000 2.572 247 M HA 0.555 5.043 4.480 0.012 0.000 0.299 247 M C -0.933 175.317 176.300 -0.084 0.000 1.205 247 M CA -0.605 54.729 55.300 0.057 0.000 0.876 247 M CB 2.770 35.387 32.600 0.028 0.000 1.728 247 M HN 0.802 nan 8.290 nan 0.000 0.458 248 K N 1.488 121.586 120.400 -0.502 0.000 2.263 248 K HA 0.371 4.698 4.320 0.012 0.000 0.272 248 K C -0.425 175.932 176.600 -0.405 0.000 1.033 248 K CA -0.214 55.560 56.287 -0.855 0.000 0.884 248 K CB 1.361 32.944 32.500 -1.527 0.000 1.107 248 K HN 0.678 nan 8.250 nan 0.000 0.460 249 S N 5.226 120.824 115.700 -0.170 0.000 2.525 249 S HA 0.132 4.609 4.470 0.012 0.000 0.285 249 S C -1.403 173.054 174.600 -0.238 0.000 1.283 249 S CA -1.215 56.925 58.200 -0.100 0.000 1.072 249 S CB 0.648 63.933 63.200 0.142 0.000 0.867 249 S HN 0.633 nan 8.310 nan 0.000 0.492 250 P HA 0.095 nan 4.420 nan 0.000 0.245 250 P C 0.512 177.508 177.300 -0.506 0.000 1.212 250 P CA 0.435 63.230 63.100 -0.509 0.000 0.774 250 P CB -0.049 31.274 31.700 -0.628 0.000 0.999 251 F N 1.656 121.564 119.950 -0.069 0.000 2.317 251 F HA 0.108 4.643 4.527 0.012 0.000 0.290 251 F C 1.952 177.736 175.800 -0.027 0.000 1.075 251 F CA 1.124 59.095 58.000 -0.048 0.000 1.380 251 F CB -0.940 38.029 39.000 -0.051 0.000 1.093 251 F HN 0.072 nan 8.300 nan 0.000 0.524 252 N N -1.778 117.018 118.700 0.161 0.000 2.160 252 N HA 0.100 4.848 4.740 0.012 0.000 0.226 252 N C -0.082 175.454 175.510 0.042 0.000 1.256 252 N CA 0.166 53.279 53.050 0.106 0.000 0.890 252 N CB 0.090 38.663 38.487 0.144 0.000 1.116 252 N HN -0.023 nan 8.380 nan 0.000 0.517 253 N N 0.362 119.049 118.700 -0.022 0.000 2.753 253 N HA -0.163 4.584 4.740 0.012 0.000 0.251 253 N C -1.053 174.389 175.510 -0.112 0.000 1.097 253 N CA 0.772 53.767 53.050 -0.092 0.000 0.786 253 N CB -0.696 37.761 38.487 -0.050 0.000 1.137 253 N HN 0.475 nan 8.380 nan 0.000 0.566 254 R N -0.959 119.500 120.500 -0.068 0.000 2.536 254 R HA 0.401 4.748 4.340 0.012 0.000 0.279 254 R C -0.498 175.664 176.300 -0.229 0.000 1.001 254 R CA -0.507 55.524 56.100 -0.116 0.000 1.027 254 R CB 0.659 30.849 30.300 -0.183 0.000 1.096 254 R HN 0.106 nan 8.270 nan 0.000 0.502 255 W N 1.442 122.620 121.300 -0.202 0.000 2.351 255 W HA 0.291 4.958 4.660 0.012 0.000 0.311 255 W C -0.531 175.706 176.519 -0.470 0.000 1.168 255 W CA 0.050 57.260 57.345 -0.225 0.000 1.200 255 W CB 0.632 29.938 29.460 -0.256 0.000 1.221 255 W HN 0.396 nan 8.180 nan 0.000 0.519 256 Y N 1.204 121.504 120.300 -0.000 0.000 2.425 256 Y HA 0.212 4.769 4.550 0.012 0.000 0.344 256 Y C 0.077 175.966 175.900 -0.018 0.000 0.969 256 Y CA -1.336 56.738 58.100 -0.044 0.000 1.052 256 Y CB 1.944 40.396 38.460 -0.013 0.000 1.215 256 Y HN 0.295 nan 8.280 nan 0.000 0.451 257 Q N 3.501 123.365 119.800 0.106 0.000 2.361 257 Q HA 0.194 4.542 4.340 0.012 0.000 0.250 257 Q C 0.070 176.216 176.000 0.244 0.000 1.023 257 Q CA -0.365 55.517 55.803 0.133 0.000 0.915 257 Q CB 0.598 29.377 28.738 0.069 0.000 1.238 257 Q HN 0.765 nan 8.270 nan 0.000 0.451 258 M N 1.867 121.657 119.600 0.316 0.000 2.435 258 M HA 0.246 4.733 4.480 0.012 0.000 0.265 258 M C 0.791 177.335 176.300 0.407 0.000 1.104 258 M CA 0.624 56.105 55.300 0.302 0.000 1.140 258 M CB -0.087 32.663 32.600 0.250 0.000 1.372 258 M HN 0.574 nan 8.290 nan 0.000 0.456 259 G N 0.015 109.127 108.800 0.522 0.000 2.725 259 G HA2 0.729 4.697 3.960 0.012 0.000 0.288 259 G HA3 0.729 4.697 3.960 0.012 0.000 0.288 259 G C -1.447 173.675 174.900 0.370 0.000 1.399 259 G CA -0.591 44.752 45.100 0.404 0.000 0.859 259 G HN 0.132 nan 8.290 nan 0.000 0.479 260 I N 0.651 121.395 120.570 0.291 0.000 2.466 260 I HA 0.237 4.414 4.170 0.012 0.000 0.289 260 I C -0.039 176.214 176.117 0.227 0.000 1.026 260 I CA -0.988 60.474 61.300 0.269 0.000 1.078 260 I CB 2.349 40.468 38.000 0.198 0.000 1.249 260 I HN 0.131 nan 8.210 nan 0.000 0.429 261 V N 5.355 125.409 119.914 0.233 0.000 2.475 261 V HA -0.066 4.061 4.120 0.012 0.000 0.292 261 V C 0.951 177.043 176.094 -0.002 0.000 1.003 261 V CA 0.807 63.077 62.300 -0.050 0.000 1.120 261 V CB 0.603 32.477 31.823 0.085 0.000 0.937 261 V HN 0.974 nan 8.190 nan 0.000 0.476 262 S N 5.478 121.077 115.700 -0.168 0.000 2.877 262 S HA 0.293 4.771 4.470 0.012 0.000 0.230 262 S C 0.040 174.683 174.600 0.072 0.000 0.999 262 S CA -0.034 58.222 58.200 0.093 0.000 0.866 262 S CB 0.503 63.782 63.200 0.131 0.000 0.819 262 S HN 0.874 nan 8.310 nan 0.000 0.607 263 W N 0.002 121.206 121.300 -0.160 0.000 3.146 263 W HA 0.657 5.324 4.660 0.012 0.000 0.319 263 W C -0.655 175.849 176.519 -0.025 0.000 1.258 263 W CA -0.734 56.517 57.345 -0.157 0.000 1.189 263 W CB 0.405 29.738 29.460 -0.211 0.000 1.412 263 W HN 0.425 nan 8.180 nan 0.000 0.567 264 G N 0.579 109.521 108.800 0.237 0.000 2.660 264 G HA2 0.524 4.491 3.960 0.012 0.000 0.290 264 G HA3 0.524 4.491 3.960 0.012 0.000 0.290 264 G C -2.102 172.964 174.900 0.277 0.000 1.432 264 G CA -0.918 44.276 45.100 0.156 0.000 0.807 264 G HN 0.405 nan 8.290 nan 0.000 0.485 265 E N 0.410 120.744 120.200 0.222 0.000 2.183 265 E HA 0.512 4.869 4.350 0.012 0.000 0.250 265 E C 0.571 177.244 176.600 0.122 0.000 0.901 265 E CA 0.191 56.707 56.400 0.194 0.000 0.741 265 E CB 1.401 31.225 29.700 0.207 0.000 1.182 265 E HN 1.403 nan 8.360 nan 0.000 0.425 266 G N 1.689 110.555 108.800 0.110 0.000 2.632 266 G HA2 -0.236 3.731 3.960 0.012 0.000 0.224 266 G HA3 -0.236 3.731 3.960 0.012 0.000 0.224 266 G C -0.573 174.366 174.900 0.066 0.000 1.341 266 G CA -0.553 44.593 45.100 0.076 0.000 0.880 266 G HN 0.605 nan 8.290 nan 0.000 0.566 267 c N -0.824 117.805 118.600 0.049 0.000 2.516 267 c HA 0.673 5.250 4.570 0.012 0.000 0.338 267 c C 0.331 174.440 174.090 0.032 0.000 1.132 267 c CA 0.730 57.086 56.329 0.044 0.000 1.310 267 c CB 1.010 43.551 42.510 0.051 0.000 1.898 267 c HN 1.461 nan 8.230 nan 0.000 0.452 268 D N 1.621 122.037 120.400 0.026 0.000 2.772 268 D HA -0.162 4.485 4.640 0.012 0.000 0.233 268 D C 0.227 176.525 176.300 -0.003 0.000 1.143 268 D CA 0.934 54.945 54.000 0.019 0.000 0.700 268 D CB -0.325 40.496 40.800 0.036 0.000 1.076 268 D HN 0.666 nan 8.370 nan 0.000 0.430 269 R N 0.838 121.325 120.500 -0.021 0.000 2.357 269 R HA 0.255 4.603 4.340 0.012 0.000 0.296 269 R C 0.048 176.304 176.300 -0.073 0.000 1.052 269 R CA -0.696 55.387 56.100 -0.028 0.000 0.988 269 R CB 0.592 30.885 30.300 -0.013 0.000 1.025 269 R HN 0.153 nan 8.270 nan 0.000 0.469 270 D N 0.823 121.192 120.400 -0.051 0.000 2.443 270 D HA 0.062 4.709 4.640 0.012 0.000 0.239 270 D C 1.377 177.617 176.300 -0.100 0.000 1.136 270 D CA 1.222 55.182 54.000 -0.066 0.000 0.879 270 D CB 0.739 41.526 40.800 -0.022 0.000 1.195 270 D HN 0.798 nan 8.370 nan 0.000 0.443 271 G N 1.347 110.049 108.800 -0.162 0.000 2.168 271 G HA2 -0.263 3.704 3.960 0.012 0.000 0.263 271 G HA3 -0.263 3.704 3.960 0.012 0.000 0.263 271 G C 0.361 175.110 174.900 -0.252 0.000 0.977 271 G CA 0.365 45.383 45.100 -0.136 0.000 0.659 271 G HN 0.421 nan 8.290 nan 0.000 0.533 272 K N -0.793 119.334 120.400 -0.454 0.000 2.340 272 K HA 0.745 5.072 4.320 0.012 0.000 0.244 272 K C -0.927 175.243 176.600 -0.716 0.000 0.973 272 K CA -0.646 55.438 56.287 -0.337 0.000 0.828 272 K CB 1.807 34.248 32.500 -0.098 0.000 1.226 272 K HN 0.183 nan 8.250 nan 0.000 0.437 273 Y N -1.505 118.804 120.300 0.016 0.000 2.553 273 Y HA 0.417 4.974 4.550 0.012 0.000 0.347 273 Y C 0.717 176.492 175.900 -0.209 0.000 1.019 273 Y CA -1.141 56.892 58.100 -0.111 0.000 1.032 273 Y CB 1.952 40.272 38.460 -0.233 0.000 1.284 273 Y HN 0.687 nan 8.280 nan 0.000 0.466 274 G N 1.058 109.818 108.800 -0.066 0.000 2.415 274 G HA2 0.474 4.441 3.960 0.012 0.000 0.269 274 G HA3 0.474 4.441 3.960 0.012 0.000 0.269 274 G C -1.492 173.057 174.900 -0.585 0.000 1.209 274 G CA -0.149 44.810 45.100 -0.235 0.000 0.835 274 G HN 0.335 nan 8.290 nan 0.000 0.534 275 F N 0.473 119.929 119.950 -0.823 0.000 2.443 275 F HA 0.556 5.091 4.527 0.012 0.000 0.335 275 F C -0.463 174.733 175.800 -1.007 0.000 1.104 275 F CA -0.356 57.106 58.000 -0.897 0.000 1.013 275 F CB 2.081 40.163 39.000 -1.531 0.000 1.136 275 F HN 0.328 nan 8.300 nan 0.000 0.470 276 Y N 0.150 120.076 120.300 -0.624 0.000 2.462 276 Y HA 0.389 4.946 4.550 0.012 0.000 0.346 276 Y C 0.165 175.764 175.900 -0.502 0.000 0.976 276 Y CA -1.377 56.323 58.100 -0.668 0.000 1.044 276 Y CB 1.712 39.391 38.460 -1.300 0.000 1.230 276 Y HN 0.404 nan 8.280 nan 0.000 0.455 277 T N 2.783 117.309 114.554 -0.047 0.000 2.888 277 T HA -0.039 4.318 4.350 0.012 0.000 0.301 277 T C -0.168 174.633 174.700 0.168 0.000 1.001 277 T CA -0.065 62.090 62.100 0.093 0.000 1.147 277 T CB -0.131 68.821 68.868 0.139 0.000 0.931 277 T HN 0.466 nan 8.240 nan 0.000 0.541 278 H N 4.375 123.558 119.070 0.188 0.000 3.157 278 H HA 0.149 4.712 4.556 0.012 0.000 0.260 278 H C 1.029 176.509 175.328 0.254 0.000 1.232 278 H CA -0.418 55.828 56.048 0.331 0.000 1.488 278 H CB 0.016 29.953 29.762 0.292 0.000 1.548 278 H HN 0.389 nan 8.280 nan 0.000 0.487 279 V N 6.055 126.199 119.914 0.384 0.000 2.287 279 V HA -0.295 3.832 4.120 0.012 0.000 0.248 279 V C 2.229 178.534 176.094 0.352 0.000 1.053 279 V CA 1.884 64.385 62.300 0.334 0.000 1.027 279 V CB -0.885 31.114 31.823 0.293 0.000 0.646 279 V HN 0.598 nan 8.190 nan 0.000 0.447 280 F N 1.445 121.596 119.950 0.336 0.000 2.134 280 F HA -0.191 4.344 4.527 0.012 0.000 0.299 280 F C 2.497 178.435 175.800 0.230 0.000 1.097 280 F CA 2.004 60.164 58.000 0.266 0.000 1.264 280 F CB -0.390 38.760 39.000 0.250 0.000 1.001 280 F HN -0.042 nan 8.300 nan 0.000 0.479 281 R N 0.174 120.688 120.500 0.024 0.000 2.159 281 R HA -0.062 4.285 4.340 0.012 0.000 0.237 281 R C 1.510 177.713 176.300 -0.161 0.000 1.131 281 R CA 1.478 57.429 56.100 -0.249 0.000 0.982 281 R CB -0.379 29.769 30.300 -0.253 0.000 0.868 281 R HN 0.454 nan 8.270 nan 0.000 0.453 282 L N -0.465 120.756 121.223 -0.004 0.000 2.769 282 L HA 0.201 4.548 4.340 0.012 0.000 0.240 282 L C 1.668 178.633 176.870 0.159 0.000 1.163 282 L CA -0.120 54.782 54.840 0.104 0.000 0.962 282 L CB 0.147 42.308 42.059 0.170 0.000 1.258 282 L HN 0.041 nan 8.230 nan 0.000 0.513 283 K N 0.994 121.397 120.400 0.006 0.000 2.152 283 K HA -0.202 4.126 4.320 0.012 0.000 0.206 283 K C 1.799 178.412 176.600 0.022 0.000 1.048 283 K CA 1.410 57.714 56.287 0.029 0.000 0.933 283 K CB 0.224 32.718 32.500 -0.011 0.000 0.721 283 K HN 0.165 nan 8.250 nan 0.000 0.447 284 K N -0.487 119.912 120.400 -0.003 0.000 2.063 284 K HA -0.204 4.124 4.320 0.012 0.000 0.208 284 K C 1.597 178.236 176.600 0.065 0.000 1.048 284 K CA 1.859 58.155 56.287 0.015 0.000 0.928 284 K CB -0.333 32.175 32.500 0.015 0.000 0.713 284 K HN 0.323 nan 8.250 nan 0.000 0.442 285 W N 1.355 122.649 121.300 -0.010 0.000 2.381 285 W HA -0.093 4.576 4.660 0.015 0.000 0.301 285 W C 1.419 177.918 176.519 -0.033 0.000 1.205 285 W CA 1.233 58.578 57.345 0.000 0.000 1.285 285 W CB -0.180 29.336 29.460 0.093 0.000 1.133 285 W HN -0.055 nan 8.180 nan 0.000 0.521 286 I N 0.547 121.074 120.570 -0.070 0.000 2.127 286 I HA -0.394 3.783 4.170 0.012 0.000 0.241 286 I C 2.566 178.421 176.117 -0.436 0.000 1.075 286 I CA 1.948 63.044 61.300 -0.340 0.000 1.334 286 I CB -0.832 37.136 38.000 -0.054 0.000 1.040 286 I HN 0.047 nan 8.210 nan 0.000 0.405 287 Q N 0.323 119.970 119.800 -0.255 0.000 2.135 287 Q HA -0.226 4.122 4.340 0.012 0.000 0.204 287 Q C 2.288 178.106 176.000 -0.303 0.000 0.981 287 Q CA 1.325 56.980 55.803 -0.247 0.000 0.856 287 Q CB -0.028 28.631 28.738 -0.133 0.000 0.902 287 Q HN 0.271 nan 8.270 nan 0.000 0.425 288 K N 0.120 120.335 120.400 -0.307 0.000 2.009 288 K HA -0.154 4.173 4.320 0.012 0.000 0.210 288 K C 2.016 178.365 176.600 -0.419 0.000 1.049 288 K CA 1.278 57.381 56.287 -0.308 0.000 0.929 288 K CB -0.387 31.970 32.500 -0.238 0.000 0.714 288 K HN 0.101 nan 8.250 nan 0.000 0.440 289 V N 1.735 121.295 119.914 -0.589 0.000 2.255 289 V HA -0.273 3.855 4.120 0.012 0.000 0.247 289 V C 2.447 178.248 176.094 -0.487 0.000 1.051 289 V CA 1.781 63.768 62.300 -0.522 0.000 1.018 289 V CB -0.337 30.920 31.823 -0.943 0.000 0.641 289 V HN 0.265 nan 8.190 nan 0.000 0.445 290 I N 0.029 120.166 120.570 -0.720 0.000 2.179 290 I HA -0.242 3.936 4.170 0.012 0.000 0.242 290 I C 2.295 178.213 176.117 -0.330 0.000 1.088 290 I CA 1.751 62.605 61.300 -0.742 0.000 1.357 290 I CB -0.487 37.015 38.000 -0.830 0.000 1.051 290 I HN 0.324 nan 8.210 nan 0.000 0.409 291 D N 0.267 120.487 120.400 -0.300 0.000 2.097 291 D HA -0.174 4.474 4.640 0.012 0.000 0.195 291 D C 2.309 178.478 176.300 -0.219 0.000 0.989 291 D CA 1.103 54.981 54.000 -0.204 0.000 0.827 291 D CB -0.271 40.417 40.800 -0.187 0.000 0.966 291 D HN 0.329 nan 8.370 nan 0.000 0.456 292 Q N -0.753 118.833 119.800 -0.357 0.000 2.123 292 Q HA -0.002 4.345 4.340 0.012 0.000 0.199 292 Q C 0.746 176.419 176.000 -0.546 0.000 0.966 292 Q CA 0.713 56.199 55.803 -0.529 0.000 0.845 292 Q CB 0.051 28.289 28.738 -0.834 0.000 0.907 292 Q HN 0.317 nan 8.270 nan 0.000 0.439 293 F N 0.000 119.893 119.950 -0.095 0.000 2.286 293 F HA 0.000 4.531 4.527 0.007 0.000 0.279 293 F CA 0.000 58.019 58.000 0.032 0.000 1.383 293 F CB 0.000 38.995 39.000 -0.008 0.000 1.145 293 F HN 0.000 nan 8.300 nan 0.000 0.574