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 2isl_1_C DATA FIRST_RESID 9 DATA SEQUENCE LTAAGAFSSD ERAAVYRAIE TRRDVRDEFL PEPLSEELIA RLLGAAHQAP DATA SEQUENCE SVGFMQPWNF VLVRQDETRE KVWQAFQRAN DEAAEMFSGE RQAKYRSLKL DATA SEQUENCE EGIRKAPLSI CVTCDRTRGG AVVLGRTHNP QMDLYSTVCA VQNLWLAARA DATA SEQUENCE EGVGVGWVSI FHESEIKAIL GIPDHVEIVA WLCLGFVDRL YQEPELAAKG DATA SEQUENCE WRQRLPLEDL VFEEGWGVR 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.873 176.870 0.005 0.000 1.165 9 L CA 0.000 54.840 54.840 0.001 0.000 0.813 9 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 10 T N 2.657 117.216 114.554 0.008 0.000 2.864 10 T HA 0.934 5.283 4.350 -0.001 0.000 0.289 10 T C -0.327 174.382 174.700 0.015 0.000 1.082 10 T CA 0.117 62.224 62.100 0.011 0.000 1.009 10 T CB 1.494 70.368 68.868 0.011 0.000 1.234 10 T HN 1.128 nan 8.240 nan 0.000 0.526 11 A N 0.867 123.696 122.820 0.015 0.000 2.483 11 A HA 0.659 4.979 4.320 -0.001 0.000 0.238 11 A C 0.316 177.916 177.584 0.028 0.000 1.070 11 A CA 0.313 52.361 52.037 0.020 0.000 0.770 11 A CB -0.692 18.318 19.000 0.017 0.000 1.008 11 A HN 1.549 nan 8.150 nan 0.000 0.497 12 A N 0.636 123.477 122.820 0.035 0.000 2.594 12 A HA 0.803 5.122 4.320 -0.001 0.000 0.296 12 A C -0.129 177.491 177.584 0.059 0.000 1.061 12 A CA 0.141 52.210 52.037 0.054 0.000 0.689 12 A CB 0.943 19.978 19.000 0.058 0.000 1.280 12 A HN 2.342 nan 8.150 nan 0.000 0.406 13 G N -0.636 108.215 108.800 0.085 0.000 2.782 13 G HA2 0.828 4.788 3.960 -0.001 0.000 0.304 13 G HA3 0.828 4.788 3.960 -0.001 0.000 0.304 13 G C 0.006 174.986 174.900 0.134 0.000 1.315 13 G CA 0.263 45.413 45.100 0.084 0.000 0.791 13 G HN 1.954 nan 8.290 nan 0.000 0.519 14 A N -0.900 121.995 122.820 0.124 0.000 2.366 14 A HA 0.628 4.948 4.320 -0.001 0.000 0.250 14 A C -0.482 177.299 177.584 0.328 0.000 1.099 14 A CA -0.038 52.100 52.037 0.169 0.000 0.794 14 A CB -0.008 19.058 19.000 0.109 0.000 1.056 14 A HN 0.421 nan 8.150 nan 0.000 0.499 15 F N 0.184 120.151 119.950 0.028 0.000 2.378 15 F HA 0.371 4.897 4.527 -0.001 0.000 0.319 15 F C 1.613 177.431 175.800 0.031 0.000 1.155 15 F CA -0.627 57.389 58.000 0.026 0.000 1.157 15 F CB 0.869 39.885 39.000 0.028 0.000 1.252 15 F HN 0.700 nan 8.300 nan 0.000 0.550 16 S N -0.143 115.657 115.700 0.167 0.000 2.606 16 S HA 0.041 4.510 4.470 -0.001 0.000 0.257 16 S C 1.387 176.064 174.600 0.129 0.000 1.327 16 S CA 0.004 58.266 58.200 0.103 0.000 0.984 16 S CB 0.698 63.924 63.200 0.042 0.000 0.941 16 S HN 0.627 nan 8.310 nan 0.000 0.576 17 S N 0.531 116.284 115.700 0.088 0.000 2.353 17 S HA -0.169 4.301 4.470 -0.001 0.000 0.222 17 S C 1.409 176.065 174.600 0.095 0.000 1.035 17 S CA 1.853 60.103 58.200 0.083 0.000 1.025 17 S CB -1.126 62.104 63.200 0.051 0.000 0.902 17 S HN 0.778 nan 8.310 nan 0.000 0.440 18 D N 0.881 121.326 120.400 0.074 0.000 2.104 18 D HA -0.098 4.541 4.640 -0.001 0.000 0.194 18 D C 2.127 178.489 176.300 0.103 0.000 0.994 18 D CA 1.373 55.415 54.000 0.071 0.000 0.830 18 D CB -0.398 40.428 40.800 0.044 0.000 0.959 18 D HN 0.607 nan 8.370 nan 0.000 0.452 19 E N 0.120 120.394 120.200 0.123 0.000 2.031 19 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 19 E C 2.173 178.947 176.600 0.291 0.000 0.994 19 E CA 0.643 57.158 56.400 0.192 0.000 0.800 19 E CB -0.097 29.703 29.700 0.167 0.000 0.752 19 E HN 0.117 nan 8.360 nan 0.000 0.447 20 R N 0.643 121.323 120.500 0.301 0.000 2.185 20 R HA -0.201 4.139 4.340 -0.001 0.000 0.247 20 R C 2.045 178.538 176.300 0.322 0.000 1.159 20 R CA 1.368 57.633 56.100 0.275 0.000 0.988 20 R CB -0.131 30.314 30.300 0.242 0.000 0.871 20 R HN 0.177 nan 8.270 nan 0.000 0.458 21 A N -0.091 122.865 122.820 0.227 0.000 1.975 21 A HA 0.105 4.424 4.320 -0.001 0.000 0.215 21 A C 2.230 179.919 177.584 0.175 0.000 1.170 21 A CA 1.011 53.165 52.037 0.194 0.000 0.656 21 A CB -0.425 18.640 19.000 0.109 0.000 0.821 21 A HN 0.481 nan 8.150 nan 0.000 0.449 22 A N -0.227 122.681 122.820 0.146 0.000 1.855 22 A HA 0.006 4.325 4.320 -0.001 0.000 0.215 22 A C 2.184 179.826 177.584 0.097 0.000 1.191 22 A CA 1.731 53.835 52.037 0.111 0.000 0.613 22 A CB -1.043 18.019 19.000 0.102 0.000 0.829 22 A HN 0.361 nan 8.150 nan 0.000 0.442 23 V N -1.340 118.626 119.914 0.086 0.000 2.282 23 V HA -0.336 3.784 4.120 -0.001 0.000 0.249 23 V C 2.382 178.420 176.094 -0.093 0.000 1.057 23 V CA 2.240 64.520 62.300 -0.033 0.000 1.032 23 V CB -1.133 30.594 31.823 -0.159 0.000 0.645 23 V HN 0.678 nan 8.190 nan 0.000 0.447 24 Y N -0.295 120.010 120.300 0.009 0.000 2.352 24 Y HA -0.155 4.394 4.550 -0.001 0.000 0.292 24 Y C 2.710 178.610 175.900 -0.000 0.000 1.136 24 Y CA 1.671 59.768 58.100 -0.005 0.000 1.227 24 Y CB -0.185 38.271 38.460 -0.006 0.000 0.991 24 Y HN 0.079 nan 8.280 nan 0.000 0.545 25 R N 0.028 120.617 120.500 0.148 0.000 2.090 25 R HA -0.103 4.237 4.340 -0.001 0.000 0.228 25 R C 2.336 178.671 176.300 0.059 0.000 1.110 25 R CA 0.941 57.098 56.100 0.095 0.000 0.973 25 R CB -0.263 30.085 30.300 0.079 0.000 0.869 25 R HN 0.300 nan 8.270 nan 0.000 0.440 26 A N 1.184 124.029 122.820 0.042 0.000 1.877 26 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 26 A C 2.091 179.674 177.584 -0.002 0.000 1.186 26 A CA 1.261 53.313 52.037 0.024 0.000 0.620 26 A CB -0.481 18.531 19.000 0.020 0.000 0.822 26 A HN 0.310 nan 8.150 nan 0.000 0.443 27 I N -0.749 119.809 120.570 -0.020 0.000 2.286 27 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 27 I C 2.389 178.494 176.117 -0.020 0.000 1.115 27 I CA 1.603 62.877 61.300 -0.044 0.000 1.392 27 I CB -0.351 37.614 38.000 -0.060 0.000 1.065 27 I HN 0.414 nan 8.210 nan 0.000 0.418 28 E N -0.110 120.107 120.200 0.027 0.000 2.299 28 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 28 E C 1.905 178.514 176.600 0.015 0.000 0.998 28 E CA 1.498 57.916 56.400 0.030 0.000 0.851 28 E CB 0.214 29.952 29.700 0.062 0.000 0.795 28 E HN 0.560 nan 8.360 nan 0.000 0.492 29 T N -1.355 113.209 114.554 0.017 0.000 2.971 29 T HA 0.079 4.429 4.350 -0.001 0.000 0.252 29 T C 0.791 175.504 174.700 0.021 0.000 1.022 29 T CA -0.545 61.569 62.100 0.023 0.000 0.980 29 T CB -0.064 68.825 68.868 0.035 0.000 1.044 29 T HN -0.049 nan 8.240 nan 0.000 0.501 30 R N 2.462 122.962 120.500 -0.000 0.000 2.623 30 R HA 0.437 4.777 4.340 -0.001 0.000 0.271 30 R C -0.119 176.172 176.300 -0.015 0.000 1.043 30 R CA -0.160 55.945 56.100 0.008 0.000 1.083 30 R CB 0.189 30.470 30.300 -0.031 0.000 0.974 30 R HN 0.153 nan 8.270 nan 0.000 0.436 31 R N 1.633 122.186 120.500 0.089 0.000 2.912 31 R HA 0.268 4.607 4.340 -0.001 0.000 0.262 31 R C -1.072 175.411 176.300 0.306 0.000 1.057 31 R CA -1.160 55.012 56.100 0.119 0.000 0.981 31 R CB 0.939 31.320 30.300 0.136 0.000 1.201 31 R HN 0.835 nan 8.270 nan 0.000 0.484 32 D N 0.726 121.320 120.400 0.323 0.000 2.365 32 D HA 0.219 4.858 4.640 -0.001 0.000 0.237 32 D C -0.545 175.912 176.300 0.262 0.000 1.190 32 D CA -0.271 54.027 54.000 0.496 0.000 0.867 32 D CB 0.823 41.891 40.800 0.447 0.000 1.050 32 D HN 0.122 nan 8.370 nan 0.000 0.491 33 V N 4.935 124.964 119.914 0.191 0.000 2.546 33 V HA 0.342 4.461 4.120 -0.001 0.000 0.284 33 V C 1.056 177.143 176.094 -0.012 0.000 1.050 33 V CA -0.156 62.105 62.300 -0.065 0.000 0.981 33 V CB 1.486 33.028 31.823 -0.468 0.000 0.990 33 V HN 0.613 nan 8.190 nan 0.000 0.474 34 R N 1.901 122.397 120.500 -0.008 0.000 2.207 34 R HA 0.195 4.534 4.340 -0.001 0.000 0.184 34 R C 1.168 177.564 176.300 0.161 0.000 1.280 34 R CA 0.112 56.303 56.100 0.152 0.000 1.166 34 R CB -0.249 30.106 30.300 0.092 0.000 1.116 34 R HN 0.690 nan 8.270 nan 0.000 0.494 35 D N 0.192 120.630 120.400 0.064 0.000 2.350 35 D HA 0.011 4.650 4.640 -0.001 0.000 0.213 35 D C 0.121 176.434 176.300 0.022 0.000 1.031 35 D CA 0.461 54.506 54.000 0.075 0.000 0.861 35 D CB 0.457 41.299 40.800 0.069 0.000 0.926 35 D HN 0.084 nan 8.370 nan 0.000 0.520 36 E N -0.767 119.366 120.200 -0.111 0.000 2.451 36 E HA 0.165 4.514 4.350 -0.001 0.000 0.194 36 E C -0.436 176.095 176.600 -0.115 0.000 1.027 36 E CA -0.292 56.039 56.400 -0.115 0.000 0.914 36 E CB -0.155 29.458 29.700 -0.145 0.000 1.054 36 E HN 0.185 nan 8.360 nan 0.000 0.461 37 F N 1.053 121.026 119.950 0.039 0.000 2.572 37 F HA 0.075 4.601 4.527 -0.001 0.000 0.370 37 F C 0.807 176.633 175.800 0.044 0.000 1.103 37 F CA -0.036 57.987 58.000 0.038 0.000 1.286 37 F CB 0.331 39.342 39.000 0.019 0.000 1.105 37 F HN -0.060 nan 8.300 nan 0.000 0.583 38 L N 6.023 127.405 121.223 0.266 0.000 2.334 38 L HA 0.247 4.586 4.340 -0.001 0.000 0.277 38 L C -1.131 175.849 176.870 0.183 0.000 1.075 38 L CA -1.754 53.203 54.840 0.196 0.000 0.804 38 L CB 1.481 43.666 42.059 0.211 0.000 1.174 38 L HN 0.424 nan 8.230 nan 0.000 0.438 39 P HA -0.149 nan 4.420 nan 0.000 0.218 39 P C 0.009 177.366 177.300 0.095 0.000 1.148 39 P CA 0.877 64.028 63.100 0.085 0.000 0.822 39 P CB 0.221 31.955 31.700 0.057 0.000 0.784 40 E N 2.511 122.803 120.200 0.152 0.000 2.465 40 E HA 0.052 4.402 4.350 -0.001 0.000 0.260 40 E C -1.904 174.800 176.600 0.174 0.000 0.980 40 E CA -1.117 55.392 56.400 0.183 0.000 0.927 40 E CB -0.476 29.375 29.700 0.252 0.000 0.934 40 E HN 0.387 nan 8.360 nan 0.000 0.459 41 P HA 0.098 nan 4.420 nan 0.000 0.284 41 P C -0.808 176.504 177.300 0.020 0.000 1.253 41 P CA -0.630 62.479 63.100 0.015 0.000 0.800 41 P CB 0.769 32.469 31.700 0.000 0.000 0.961 42 L N 2.212 123.359 121.223 -0.128 0.000 2.490 42 L HA 0.076 4.415 4.340 -0.001 0.000 0.274 42 L C 1.416 178.269 176.870 -0.029 0.000 1.201 42 L CA 0.790 55.542 54.840 -0.148 0.000 0.869 42 L CB -0.431 41.465 42.059 -0.272 0.000 1.123 42 L HN 0.466 nan 8.230 nan 0.000 0.484 43 S N 1.992 117.717 115.700 0.042 0.000 2.580 43 S HA 0.160 4.629 4.470 -0.001 0.000 0.274 43 S C 0.988 175.582 174.600 -0.009 0.000 1.329 43 S CA -0.693 57.525 58.200 0.031 0.000 1.036 43 S CB 0.886 64.122 63.200 0.060 0.000 0.919 43 S HN 0.593 nan 8.310 nan 0.000 0.515 44 E N 2.175 122.364 120.200 -0.019 0.000 2.097 44 E HA -0.217 4.132 4.350 -0.001 0.000 0.196 44 E C 1.744 178.323 176.600 -0.034 0.000 1.000 44 E CA 1.682 58.060 56.400 -0.036 0.000 0.804 44 E CB -0.404 29.278 29.700 -0.030 0.000 0.740 44 E HN 0.886 nan 8.360 nan 0.000 0.454 45 E N 0.130 120.321 120.200 -0.015 0.000 2.171 45 E HA -0.201 4.148 4.350 -0.001 0.000 0.197 45 E C 2.098 178.689 176.600 -0.016 0.000 0.997 45 E CA 0.762 57.155 56.400 -0.012 0.000 0.810 45 E CB -0.083 29.618 29.700 0.002 0.000 0.738 45 E HN 0.066 nan 8.360 nan 0.000 0.467 46 L N 0.626 121.844 121.223 -0.009 0.000 2.068 46 L HA -0.069 4.270 4.340 -0.001 0.000 0.204 46 L C 1.982 178.815 176.870 -0.061 0.000 1.076 46 L CA 1.343 56.176 54.840 -0.011 0.000 0.753 46 L CB -0.267 41.807 42.059 0.025 0.000 0.910 46 L HN 0.072 nan 8.230 nan 0.000 0.439 47 I N 0.158 120.676 120.570 -0.087 0.000 2.208 47 I HA -0.324 3.846 4.170 -0.001 0.000 0.245 47 I C 2.612 178.642 176.117 -0.145 0.000 1.097 47 I CA 1.275 62.495 61.300 -0.133 0.000 1.363 47 I CB -0.708 37.211 38.000 -0.136 0.000 1.051 47 I HN 0.402 nan 8.210 nan 0.000 0.413 48 A N 0.777 123.531 122.820 -0.111 0.000 1.940 48 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 48 A C 2.412 179.933 177.584 -0.106 0.000 1.176 48 A CA 1.432 53.403 52.037 -0.111 0.000 0.631 48 A CB -0.546 18.410 19.000 -0.072 0.000 0.814 48 A HN 0.321 nan 8.150 nan 0.000 0.446 49 R N -0.568 119.886 120.500 -0.077 0.000 2.073 49 R HA -0.079 4.261 4.340 -0.001 0.000 0.234 49 R C 2.125 178.373 176.300 -0.086 0.000 1.134 49 R CA 1.509 57.574 56.100 -0.058 0.000 0.952 49 R CB -0.616 29.666 30.300 -0.030 0.000 0.850 49 R HN 0.527 nan 8.270 nan 0.000 0.433 50 L N 0.740 121.893 121.223 -0.116 0.000 1.994 50 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 50 L C 2.510 179.236 176.870 -0.240 0.000 1.071 50 L CA 1.382 56.132 54.840 -0.149 0.000 0.745 50 L CB -0.593 41.368 42.059 -0.163 0.000 0.892 50 L HN 0.227 nan 8.230 nan 0.000 0.431 51 L N -0.358 120.664 121.223 -0.335 0.000 2.191 51 L HA -0.142 4.198 4.340 -0.001 0.000 0.212 51 L C 2.634 179.293 176.870 -0.352 0.000 1.103 51 L CA 1.157 55.661 54.840 -0.559 0.000 0.769 51 L CB -1.107 40.596 42.059 -0.594 0.000 0.908 51 L HN 0.347 nan 8.230 nan 0.000 0.438 52 G N -0.329 108.363 108.800 -0.181 0.000 2.402 52 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 52 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 52 G C 1.801 176.689 174.900 -0.020 0.000 1.162 52 G CA 0.764 45.832 45.100 -0.052 0.000 0.777 52 G HN 0.453 nan 8.290 nan 0.000 0.539 53 A N 1.381 124.162 122.820 -0.065 0.000 1.858 53 A HA 0.234 4.553 4.320 -0.001 0.000 0.216 53 A C 2.853 180.394 177.584 -0.071 0.000 1.190 53 A CA 2.392 54.404 52.037 -0.042 0.000 0.617 53 A CB -0.977 17.997 19.000 -0.043 0.000 0.827 53 A HN 0.837 nan 8.150 nan 0.000 0.443 54 A N -1.131 121.593 122.820 -0.160 0.000 1.917 54 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 54 A C 2.040 179.438 177.584 -0.310 0.000 1.182 54 A CA 2.268 54.159 52.037 -0.242 0.000 0.633 54 A CB -0.882 17.933 19.000 -0.308 0.000 0.819 54 A HN 0.738 nan 8.150 nan 0.000 0.448 55 H N -0.245 118.688 119.070 -0.227 0.000 2.546 55 H HA 0.082 4.637 4.556 -0.001 0.000 0.277 55 H C 1.304 176.771 175.328 0.233 0.000 1.004 55 H CA 1.199 57.287 56.048 0.067 0.000 1.231 55 H CB 0.034 29.910 29.762 0.190 0.000 1.382 55 H HN 0.465 nan 8.280 nan 0.000 0.580 56 Q N 0.072 119.916 119.800 0.074 0.000 2.228 56 Q HA 0.293 4.632 4.340 -0.001 0.000 0.211 56 Q C 0.016 176.074 176.000 0.098 0.000 0.890 56 Q CA 0.120 55.972 55.803 0.082 0.000 0.953 56 Q CB 0.635 29.414 28.738 0.067 0.000 1.053 56 Q HN 0.400 nan 8.270 nan 0.000 0.471 57 A N 2.544 125.424 122.820 0.101 0.000 2.279 57 A HA 0.595 4.914 4.320 -0.001 0.000 0.303 57 A C -2.045 175.733 177.584 0.323 0.000 1.108 57 A CA -1.226 50.889 52.037 0.131 0.000 0.830 57 A CB 0.192 19.176 19.000 -0.026 0.000 1.106 57 A HN -0.005 nan 8.150 nan 0.000 0.493 58 P HA 0.372 nan 4.420 nan 0.000 0.277 58 P C -0.625 176.908 177.300 0.389 0.000 1.276 58 P CA -0.069 63.198 63.100 0.279 0.000 0.788 58 P CB 0.864 32.670 31.700 0.178 0.000 1.114 59 S N -2.058 113.826 115.700 0.307 0.000 2.586 59 S HA 0.144 4.613 4.470 -0.001 0.000 0.296 59 S C -0.699 173.995 174.600 0.157 0.000 1.120 59 S CA -0.973 57.362 58.200 0.225 0.000 0.927 59 S CB 0.283 63.517 63.200 0.057 0.000 1.114 59 S HN 0.340 nan 8.310 nan 0.000 0.453 60 V N 3.783 123.764 119.914 0.112 0.000 2.644 60 V HA 0.399 4.518 4.120 -0.001 0.000 0.305 60 V C 1.700 177.829 176.094 0.059 0.000 1.053 60 V CA 2.398 64.745 62.300 0.079 0.000 1.186 60 V CB 0.160 32.013 31.823 0.051 0.000 0.895 60 V HN 2.426 nan 8.190 nan 0.000 0.490 61 G N 5.925 114.768 108.800 0.071 0.000 2.180 61 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.263 61 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.263 61 G C 0.484 175.477 174.900 0.155 0.000 0.989 61 G CA 0.531 45.674 45.100 0.073 0.000 0.692 61 G HN 2.045 nan 8.290 nan 0.000 0.526 62 F N -1.786 118.137 119.950 -0.044 0.000 3.067 62 F HA -0.266 4.260 4.527 -0.001 0.000 0.279 62 F C 1.518 177.248 175.800 -0.116 0.000 0.945 62 F CA 1.446 59.408 58.000 -0.063 0.000 0.948 62 F CB -1.393 37.584 39.000 -0.038 0.000 0.898 62 F HN 0.464 nan 8.300 nan 0.000 0.746 63 M N 0.440 119.962 119.600 -0.130 0.000 2.175 63 M HA -0.145 4.334 4.480 -0.001 0.000 0.264 63 M C 1.141 177.159 176.300 -0.469 0.000 1.063 63 M CA 2.472 57.625 55.300 -0.245 0.000 1.119 63 M CB -0.103 32.395 32.600 -0.170 0.000 1.377 63 M HN 0.445 nan 8.290 nan 0.000 0.415 64 Q N -0.027 119.367 119.800 -0.676 0.000 2.459 64 Q HA -0.153 4.186 4.340 -0.001 0.000 0.322 64 Q C -1.932 173.412 176.000 -1.093 0.000 1.427 64 Q CA 0.241 55.294 55.803 -1.251 0.000 0.861 64 Q CB -1.377 26.804 28.738 -0.929 0.000 1.137 64 Q HN 0.471 nan 8.270 nan 0.000 0.394 65 P HA -0.108 nan 4.420 nan 0.000 0.252 65 P C -0.367 176.773 177.300 -0.267 0.000 1.265 65 P CA 0.583 63.447 63.100 -0.394 0.000 0.775 65 P CB -0.244 31.337 31.700 -0.197 0.000 1.128 66 W N 0.663 121.891 121.300 -0.121 0.000 2.332 66 W HA 0.630 5.290 4.660 -0.001 0.000 0.351 66 W C -0.617 175.684 176.519 -0.363 0.000 1.195 66 W CA -0.952 56.216 57.345 -0.295 0.000 1.334 66 W CB -0.415 28.780 29.460 -0.443 0.000 1.206 66 W HN -0.256 nan 8.180 nan 0.000 0.637 67 N N 0.119 118.660 118.700 -0.264 0.000 2.367 67 N HA 0.518 5.257 4.740 -0.001 0.000 0.278 67 N C -2.082 173.125 175.510 -0.506 0.000 1.117 67 N CA -0.642 52.261 53.050 -0.246 0.000 0.867 67 N CB 1.755 40.179 38.487 -0.104 0.000 1.649 67 N HN 0.300 nan 8.380 nan 0.000 0.479 68 F N 0.749 120.690 119.950 -0.014 0.000 2.477 68 F HA 0.515 5.042 4.527 -0.001 0.000 0.335 68 F C -0.260 175.472 175.800 -0.114 0.000 1.130 68 F CA -0.937 57.005 58.000 -0.097 0.000 0.948 68 F CB 1.404 40.330 39.000 -0.123 0.000 1.154 68 F HN 0.018 nan 8.300 nan 0.000 0.439 69 V N 5.282 125.187 119.914 -0.015 0.000 2.328 69 V HA 0.332 4.451 4.120 -0.001 0.000 0.278 69 V C -0.000 176.016 176.094 -0.129 0.000 1.021 69 V CA -0.709 61.552 62.300 -0.064 0.000 0.838 69 V CB 1.262 33.034 31.823 -0.084 0.000 0.999 69 V HN 0.554 nan 8.190 nan 0.000 0.447 70 L N 5.682 126.845 121.223 -0.101 0.000 2.331 70 L HA 0.525 4.865 4.340 -0.001 0.000 0.278 70 L C -0.389 176.403 176.870 -0.131 0.000 1.106 70 L CA -0.400 54.355 54.840 -0.142 0.000 0.824 70 L CB 1.324 43.317 42.059 -0.111 0.000 1.142 70 L HN 0.317 nan 8.230 nan 0.000 0.443 71 V N 4.678 124.491 119.914 -0.168 0.000 2.409 71 V HA 0.365 4.484 4.120 -0.001 0.000 0.290 71 V C 0.425 176.481 176.094 -0.064 0.000 1.017 71 V CA -0.491 61.758 62.300 -0.086 0.000 0.841 71 V CB 1.425 33.222 31.823 -0.044 0.000 1.003 71 V HN 0.853 nan 8.190 nan 0.000 0.426 72 R N 2.428 122.906 120.500 -0.037 0.000 2.531 72 R HA 0.345 4.684 4.340 -0.001 0.000 0.316 72 R C -0.182 176.111 176.300 -0.013 0.000 0.955 72 R CA -0.566 55.512 56.100 -0.037 0.000 1.120 72 R CB 0.714 30.984 30.300 -0.051 0.000 1.361 72 R HN 0.530 nan 8.270 nan 0.000 0.534 73 Q N 1.434 121.238 119.800 0.007 0.000 2.235 73 Q HA 0.128 4.467 4.340 -0.001 0.000 0.250 73 Q C -0.043 175.970 176.000 0.021 0.000 0.909 73 Q CA -0.210 55.600 55.803 0.012 0.000 0.910 73 Q CB 1.468 30.216 28.738 0.016 0.000 1.223 73 Q HN -0.049 nan 8.270 nan 0.000 0.432 74 D N 1.303 121.710 120.400 0.010 0.000 2.117 74 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 74 D C 1.414 177.728 176.300 0.024 0.000 0.987 74 D CA 1.069 55.074 54.000 0.009 0.000 0.829 74 D CB 0.381 41.178 40.800 -0.005 0.000 0.961 74 D HN 0.538 nan 8.370 nan 0.000 0.460 75 E N 0.052 120.267 120.200 0.024 0.000 2.085 75 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 75 E C 1.916 178.544 176.600 0.048 0.000 0.994 75 E CA 1.196 57.615 56.400 0.032 0.000 0.801 75 E CB -0.000 29.714 29.700 0.025 0.000 0.743 75 E HN 0.267 nan 8.360 nan 0.000 0.453 76 T N 0.515 115.102 114.554 0.056 0.000 2.812 76 T HA -0.062 4.287 4.350 -0.001 0.000 0.264 76 T C 1.937 176.701 174.700 0.106 0.000 1.042 76 T CA 0.825 62.974 62.100 0.081 0.000 1.140 76 T CB -0.088 68.841 68.868 0.101 0.000 0.870 76 T HN 0.145 nan 8.240 nan 0.000 0.445 77 R N 0.731 121.299 120.500 0.113 0.000 2.092 77 R HA -0.072 4.267 4.340 -0.001 0.000 0.231 77 R C 2.570 178.951 176.300 0.135 0.000 1.119 77 R CA 1.367 57.547 56.100 0.134 0.000 0.970 77 R CB -0.217 30.145 30.300 0.103 0.000 0.864 77 R HN 0.376 nan 8.270 nan 0.000 0.440 78 E N 1.678 121.945 120.200 0.111 0.000 2.023 78 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 78 E C 1.603 178.324 176.600 0.203 0.000 1.003 78 E CA 1.802 58.297 56.400 0.159 0.000 0.809 78 E CB -0.003 29.753 29.700 0.094 0.000 0.755 78 E HN 0.088 nan 8.360 nan 0.000 0.449 79 K N 0.084 120.551 120.400 0.111 0.000 2.059 79 K HA -0.163 4.157 4.320 -0.001 0.000 0.212 79 K C 2.308 178.928 176.600 0.033 0.000 1.050 79 K CA 1.774 58.100 56.287 0.066 0.000 0.927 79 K CB -0.782 31.736 32.500 0.028 0.000 0.714 79 K HN 0.157 nan 8.250 nan 0.000 0.447 80 V N 0.270 120.175 119.914 -0.016 0.000 2.307 80 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 80 V C 2.127 178.243 176.094 0.037 0.000 1.045 80 V CA 1.745 63.954 62.300 -0.153 0.000 1.024 80 V CB -0.727 30.799 31.823 -0.494 0.000 0.651 80 V HN 0.411 nan 8.190 nan 0.000 0.449 81 W N 1.060 122.345 121.300 -0.025 0.000 2.304 81 W HA -0.274 4.386 4.660 -0.001 0.000 0.315 81 W C 2.571 179.167 176.519 0.128 0.000 1.233 81 W CA 2.305 59.681 57.345 0.051 0.000 1.261 81 W CB -0.425 29.050 29.460 0.024 0.000 1.150 81 W HN 0.254 nan 8.180 nan 0.000 0.494 82 Q N -0.418 119.393 119.800 0.018 0.000 2.096 82 Q HA -0.213 4.126 4.340 -0.001 0.000 0.204 82 Q C 2.425 178.317 176.000 -0.181 0.000 0.982 82 Q CA 1.850 57.554 55.803 -0.165 0.000 0.850 82 Q CB -0.826 27.920 28.738 0.014 0.000 0.901 82 Q HN 0.403 nan 8.270 nan 0.000 0.422 83 A N 0.814 123.601 122.820 -0.055 0.000 1.908 83 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 83 A C 1.872 179.461 177.584 0.009 0.000 1.181 83 A CA 1.406 53.443 52.037 0.001 0.000 0.627 83 A CB -0.860 18.182 19.000 0.070 0.000 0.818 83 A HN 0.459 nan 8.150 nan 0.000 0.445 84 F N 0.465 120.344 119.950 -0.118 0.000 2.102 84 F HA -0.209 4.318 4.527 -0.001 0.000 0.298 84 F C 2.537 178.100 175.800 -0.395 0.000 1.105 84 F CA 2.172 59.979 58.000 -0.323 0.000 1.239 84 F CB -0.303 38.459 39.000 -0.397 0.000 0.991 84 F HN 0.211 nan 8.300 nan 0.000 0.474 85 Q N 0.729 120.190 119.800 -0.564 0.000 1.985 85 Q HA -0.253 4.086 4.340 -0.001 0.000 0.207 85 Q C 2.424 178.141 176.000 -0.473 0.000 0.996 85 Q CA 2.295 57.729 55.803 -0.615 0.000 0.851 85 Q CB -0.688 27.634 28.738 -0.693 0.000 0.921 85 Q HN 0.476 nan 8.270 nan 0.000 0.418 86 R N -0.048 120.234 120.500 -0.362 0.000 2.113 86 R HA -0.198 4.142 4.340 -0.001 0.000 0.244 86 R C 2.227 178.332 176.300 -0.325 0.000 1.142 86 R CA 1.575 57.500 56.100 -0.291 0.000 0.953 86 R CB -0.460 29.686 30.300 -0.257 0.000 0.860 86 R HN 0.282 nan 8.270 nan 0.000 0.438 87 A N 0.822 123.415 122.820 -0.379 0.000 1.897 87 A HA -0.170 4.150 4.320 -0.001 0.000 0.215 87 A C 1.895 179.267 177.584 -0.353 0.000 1.181 87 A CA 1.516 53.359 52.037 -0.323 0.000 0.620 87 A CB -0.514 18.346 19.000 -0.234 0.000 0.821 87 A HN 0.308 nan 8.150 nan 0.000 0.443 88 N N 0.199 118.522 118.700 -0.629 0.000 2.120 88 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 88 N C 1.163 176.560 175.510 -0.187 0.000 1.024 88 N CA 1.907 54.639 53.050 -0.531 0.000 0.852 88 N CB -0.326 37.563 38.487 -0.996 0.000 1.003 88 N HN 0.478 nan 8.380 nan 0.000 0.424 89 D N -0.275 120.001 120.400 -0.207 0.000 2.144 89 D HA -0.130 4.509 4.640 -0.001 0.000 0.199 89 D C 1.681 177.943 176.300 -0.063 0.000 0.984 89 D CA 0.823 54.770 54.000 -0.089 0.000 0.834 89 D CB -0.046 40.693 40.800 -0.102 0.000 0.955 89 D HN 0.410 nan 8.370 nan 0.000 0.465 90 E N 0.172 120.311 120.200 -0.101 0.000 2.038 90 E HA -0.241 4.108 4.350 -0.001 0.000 0.195 90 E C 2.029 178.596 176.600 -0.055 0.000 1.000 90 E CA 1.171 57.530 56.400 -0.068 0.000 0.803 90 E CB -0.075 29.588 29.700 -0.062 0.000 0.750 90 E HN 0.248 nan 8.360 nan 0.000 0.448 91 A N 1.218 124.003 122.820 -0.059 0.000 1.902 91 A HA -0.134 4.185 4.320 -0.001 0.000 0.217 91 A C 2.416 179.942 177.584 -0.097 0.000 1.181 91 A CA 1.897 53.886 52.037 -0.080 0.000 0.623 91 A CB -0.893 18.085 19.000 -0.037 0.000 0.818 91 A HN 0.440 nan 8.150 nan 0.000 0.443 92 A N -0.052 122.775 122.820 0.011 0.000 1.896 92 A HA -0.264 4.055 4.320 -0.001 0.000 0.220 92 A C 1.800 179.440 177.584 0.094 0.000 1.206 92 A CA 2.019 54.118 52.037 0.103 0.000 0.647 92 A CB -0.607 18.490 19.000 0.163 0.000 0.828 92 A HN 0.461 nan 8.150 nan 0.000 0.455 93 E N -1.124 119.092 120.200 0.026 0.000 2.401 93 E HA -0.136 4.213 4.350 -0.001 0.000 0.199 93 E C 1.557 178.121 176.600 -0.059 0.000 1.023 93 E CA 0.791 57.195 56.400 0.006 0.000 0.859 93 E CB -0.336 29.355 29.700 -0.014 0.000 0.780 93 E HN 0.646 nan 8.360 nan 0.000 0.523 94 M N -0.565 118.940 119.600 -0.159 0.000 2.632 94 M HA 0.005 4.484 4.480 -0.001 0.000 0.256 94 M C -0.134 175.823 176.300 -0.572 0.000 1.080 94 M CA 0.655 55.729 55.300 -0.376 0.000 1.084 94 M CB 0.015 32.299 32.600 -0.526 0.000 1.439 94 M HN -0.136 nan 8.290 nan 0.000 0.509 95 F N -1.787 118.108 119.950 -0.092 0.000 2.732 95 F HA 0.722 5.249 4.527 -0.001 0.000 0.394 95 F C 0.341 176.132 175.800 -0.015 0.000 1.194 95 F CA -0.564 57.409 58.000 -0.045 0.000 1.127 95 F CB 1.071 40.054 39.000 -0.029 0.000 1.470 95 F HN -0.026 nan 8.300 nan 0.000 0.505 96 S N -1.068 114.788 115.700 0.259 0.000 2.622 96 S HA 0.593 5.062 4.470 -0.001 0.000 0.275 96 S C -0.571 174.096 174.600 0.113 0.000 1.112 96 S CA -0.565 57.717 58.200 0.137 0.000 0.837 96 S CB 0.926 64.172 63.200 0.077 0.000 1.082 96 S HN 2.032 nan 8.310 nan 0.000 0.456 97 G N 2.658 111.505 108.800 0.078 0.000 2.514 97 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.265 97 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.265 97 G C 0.633 175.566 174.900 0.056 0.000 1.150 97 G CA 1.651 46.785 45.100 0.057 0.000 0.959 97 G HN 1.849 nan 8.290 nan 0.000 0.556 98 E N 0.189 120.413 120.200 0.040 0.000 2.076 98 E HA 0.068 4.417 4.350 -0.001 0.000 0.190 98 E C 2.260 178.882 176.600 0.038 0.000 0.979 98 E CA 1.709 58.128 56.400 0.032 0.000 0.807 98 E CB -0.224 29.483 29.700 0.012 0.000 0.761 98 E HN 0.388 nan 8.360 nan 0.000 0.454 99 R N 0.378 120.891 120.500 0.022 0.000 2.285 99 R HA -0.028 4.312 4.340 -0.001 0.000 0.213 99 R C 1.981 178.301 176.300 0.032 0.000 1.068 99 R CA 1.237 57.330 56.100 -0.012 0.000 1.004 99 R CB -0.343 29.907 30.300 -0.084 0.000 0.873 99 R HN 0.560 nan 8.270 nan 0.000 0.467 100 Q N -0.571 119.290 119.800 0.102 0.000 2.250 100 Q HA 0.078 4.418 4.340 -0.001 0.000 0.200 100 Q C 1.689 177.776 176.000 0.145 0.000 0.941 100 Q CA 0.799 56.691 55.803 0.148 0.000 0.872 100 Q CB 0.221 29.071 28.738 0.187 0.000 0.965 100 Q HN 0.239 nan 8.270 nan 0.000 0.480 101 A N 1.006 123.892 122.820 0.110 0.000 1.897 101 A HA -0.155 4.165 4.320 -0.001 0.000 0.215 101 A C 1.968 179.612 177.584 0.099 0.000 1.181 101 A CA 1.542 53.635 52.037 0.093 0.000 0.620 101 A CB -0.360 18.681 19.000 0.068 0.000 0.821 101 A HN 0.259 nan 8.150 nan 0.000 0.443 102 K N -1.005 119.469 120.400 0.122 0.000 2.009 102 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 102 K C 1.803 178.485 176.600 0.136 0.000 1.049 102 K CA 2.020 58.400 56.287 0.154 0.000 0.929 102 K CB -0.724 31.921 32.500 0.242 0.000 0.714 102 K HN 0.443 nan 8.250 nan 0.000 0.440 103 Y N 1.324 121.645 120.300 0.036 0.000 1.993 103 Y HA -0.279 4.270 4.550 -0.001 0.000 0.267 103 Y C 1.926 177.757 175.900 -0.114 0.000 1.155 103 Y CA 2.350 60.331 58.100 -0.199 0.000 1.105 103 Y CB -0.342 37.922 38.460 -0.328 0.000 0.960 103 Y HN 0.054 nan 8.280 nan 0.000 0.486 104 R N -0.114 120.446 120.500 0.100 0.000 2.332 104 R HA -0.170 4.169 4.340 -0.001 0.000 0.239 104 R C 2.218 178.499 176.300 -0.032 0.000 1.160 104 R CA 1.302 57.423 56.100 0.035 0.000 1.020 104 R CB -0.539 29.820 30.300 0.099 0.000 0.859 104 R HN 0.533 nan 8.270 nan 0.000 0.478 105 S N -0.530 115.142 115.700 -0.047 0.000 2.503 105 S HA 0.118 4.587 4.470 -0.001 0.000 0.215 105 S C 0.876 175.426 174.600 -0.083 0.000 1.003 105 S CA -0.383 57.797 58.200 -0.034 0.000 0.910 105 S CB 0.187 63.390 63.200 0.005 0.000 0.790 105 S HN 0.063 nan 8.310 nan 0.000 0.514 106 L N 2.043 123.152 121.223 -0.191 0.000 2.461 106 L HA 0.326 4.665 4.340 -0.001 0.000 0.272 106 L C 0.421 177.181 176.870 -0.183 0.000 1.197 106 L CA -0.217 54.480 54.840 -0.239 0.000 0.836 106 L CB 0.279 42.063 42.059 -0.459 0.000 1.105 106 L HN 0.046 nan 8.230 nan 0.000 0.477 107 K N 4.028 124.359 120.400 -0.114 0.000 2.347 107 K HA 0.322 4.642 4.320 -0.001 0.000 0.262 107 K C 0.012 176.571 176.600 -0.068 0.000 1.052 107 K CA -0.071 56.187 56.287 -0.048 0.000 0.946 107 K CB 0.765 33.268 32.500 0.006 0.000 1.220 107 K HN 0.495 nan 8.250 nan 0.000 0.450 108 L N 2.996 124.177 121.223 -0.070 0.000 2.848 108 L HA 0.182 4.521 4.340 -0.001 0.000 0.240 108 L C -0.231 176.545 176.870 -0.156 0.000 1.232 108 L CA -0.334 54.467 54.840 -0.066 0.000 1.031 108 L CB -0.329 41.728 42.059 -0.003 0.000 1.338 108 L HN 0.518 nan 8.230 nan 0.000 0.509 109 E N -1.634 118.467 120.200 -0.165 0.000 2.411 109 E HA 0.515 4.864 4.350 -0.001 0.000 0.279 109 E C -0.335 176.258 176.600 -0.012 0.000 1.132 109 E CA -0.455 55.821 56.400 -0.206 0.000 0.876 109 E CB 0.516 29.759 29.700 -0.762 0.000 1.335 109 E HN -0.085 nan 8.360 nan 0.000 0.436 110 G N 0.194 109.032 108.800 0.062 0.000 5.302 110 G HA2 0.266 4.225 3.960 -0.001 0.000 0.223 110 G HA3 0.266 4.225 3.960 -0.001 0.000 0.223 110 G C 0.471 175.375 174.900 0.006 0.000 0.832 110 G CA -0.157 45.019 45.100 0.128 0.000 0.714 110 G HN 0.461 nan 8.290 nan 0.000 0.444 111 I N 0.416 121.008 120.570 0.037 0.000 2.315 111 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 111 I C 2.664 178.811 176.117 0.050 0.000 1.125 111 I CA 1.525 62.882 61.300 0.096 0.000 1.392 111 I CB 0.080 38.170 38.000 0.150 0.000 1.065 111 I HN 0.333 nan 8.210 nan 0.000 0.424 112 R N 0.107 120.596 120.500 -0.017 0.000 2.437 112 R HA 0.176 4.515 4.340 -0.001 0.000 0.257 112 R C 1.676 177.931 176.300 -0.076 0.000 0.927 112 R CA -0.061 55.998 56.100 -0.069 0.000 1.078 112 R CB 0.034 30.230 30.300 -0.173 0.000 1.161 112 R HN 0.198 nan 8.270 nan 0.000 0.529 113 K N 1.421 121.790 120.400 -0.052 0.000 2.168 113 K HA 0.250 4.569 4.320 -0.001 0.000 0.201 113 K C 0.493 177.076 176.600 -0.029 0.000 1.049 113 K CA 0.557 56.842 56.287 -0.004 0.000 0.974 113 K CB 0.334 32.886 32.500 0.086 0.000 0.792 113 K HN 0.193 nan 8.250 nan 0.000 0.463 114 A N 2.009 124.719 122.820 -0.184 0.000 2.511 114 A HA 0.125 4.445 4.320 -0.001 0.000 0.242 114 A C -2.015 175.438 177.584 -0.218 0.000 1.069 114 A CA -1.010 50.779 52.037 -0.413 0.000 0.763 114 A CB 0.134 18.558 19.000 -0.960 0.000 1.001 114 A HN 0.159 nan 8.150 nan 0.000 0.498 115 P HA 0.081 nan 4.420 nan 0.000 0.222 115 P C -0.114 177.105 177.300 -0.136 0.000 1.153 115 P CA 0.561 63.595 63.100 -0.110 0.000 0.798 115 P CB 0.177 31.834 31.700 -0.072 0.000 0.796 116 L N -1.892 119.209 121.223 -0.203 0.000 2.422 116 L HA 0.686 5.025 4.340 -0.001 0.000 0.264 116 L C -0.863 175.848 176.870 -0.265 0.000 0.984 116 L CA -0.689 54.026 54.840 -0.208 0.000 0.819 116 L CB 2.354 44.282 42.059 -0.218 0.000 1.330 116 L HN -0.408 nan 8.230 nan 0.000 0.410 117 S N 3.718 119.256 115.700 -0.271 0.000 2.548 117 S HA 0.810 5.279 4.470 -0.001 0.000 0.286 117 S C -1.169 173.098 174.600 -0.555 0.000 1.098 117 S CA -0.522 57.424 58.200 -0.423 0.000 0.930 117 S CB 1.157 64.173 63.200 -0.306 0.000 1.070 117 S HN 0.529 nan 8.310 nan 0.000 0.480 118 I N 2.240 122.369 120.570 -0.735 0.000 2.500 118 I HA 0.324 4.493 4.170 -0.001 0.000 0.286 118 I C -0.739 174.931 176.117 -0.745 0.000 1.063 118 I CA -0.508 60.441 61.300 -0.585 0.000 1.062 118 I CB 1.671 39.453 38.000 -0.364 0.000 1.223 118 I HN 0.573 nan 8.210 nan 0.000 0.435 119 C N 8.118 127.034 119.300 -0.640 0.000 2.227 119 C HA 0.452 4.912 4.460 -0.001 0.000 0.333 119 C C 0.355 175.189 174.990 -0.261 0.000 1.145 119 C CA -0.325 58.414 59.018 -0.464 0.000 1.643 119 C CB -0.563 27.003 27.740 -0.289 0.000 2.185 119 C HN 0.486 nan 8.230 nan 0.000 0.497 120 V N 7.649 127.407 119.914 -0.261 0.000 2.389 120 V HA 0.357 4.476 4.120 -0.001 0.000 0.264 120 V C 0.918 176.894 176.094 -0.196 0.000 1.049 120 V CA 0.037 62.179 62.300 -0.262 0.000 0.932 120 V CB 0.894 32.556 31.823 -0.268 0.000 1.011 120 V HN 0.956 nan 8.190 nan 0.000 0.475 121 T N 1.452 115.886 114.554 -0.200 0.000 2.948 121 T HA 0.551 4.901 4.350 -0.001 0.000 0.285 121 T C -0.400 174.261 174.700 -0.064 0.000 1.019 121 T CA -0.782 61.257 62.100 -0.102 0.000 1.013 121 T CB 1.810 70.623 68.868 -0.091 0.000 1.117 121 T HN 0.669 nan 8.240 nan 0.000 0.533 122 C N 2.810 122.102 119.300 -0.013 0.000 2.407 122 C HA 0.442 4.901 4.460 -0.001 0.000 0.328 122 C C -0.344 174.652 174.990 0.009 0.000 1.137 122 C CA -0.769 58.257 59.018 0.013 0.000 1.390 122 C CB -0.561 27.213 27.740 0.056 0.000 1.989 122 C HN 1.005 nan 8.230 nan 0.000 0.432 123 D N 4.178 124.578 120.400 -0.001 0.000 2.349 123 D HA 0.110 4.749 4.640 -0.001 0.000 0.266 123 D C 1.288 177.608 176.300 0.032 0.000 1.293 123 D CA 0.045 54.078 54.000 0.054 0.000 0.926 123 D CB 0.857 41.683 40.800 0.043 0.000 1.090 123 D HN 0.560 nan 8.370 nan 0.000 0.502 124 R N 2.094 122.632 120.500 0.062 0.000 2.237 124 R HA -0.054 4.285 4.340 -0.001 0.000 0.219 124 R C 1.644 177.938 176.300 -0.010 0.000 1.080 124 R CA 0.932 57.045 56.100 0.023 0.000 0.995 124 R CB -0.887 29.434 30.300 0.035 0.000 0.875 124 R HN 0.542 nan 8.270 nan 0.000 0.462 125 T N -3.475 111.063 114.554 -0.027 0.000 3.044 125 T HA 0.194 4.543 4.350 -0.001 0.000 0.260 125 T C 0.903 175.537 174.700 -0.110 0.000 1.019 125 T CA -0.526 61.522 62.100 -0.087 0.000 0.921 125 T CB 0.624 69.404 68.868 -0.148 0.000 1.053 125 T HN 0.026 nan 8.240 nan 0.000 0.533 126 R N 0.838 121.276 120.500 -0.103 0.000 2.784 126 R HA 0.409 4.748 4.340 -0.001 0.000 0.266 126 R C 1.403 177.634 176.300 -0.116 0.000 1.044 126 R CA 1.426 57.454 56.100 -0.119 0.000 1.151 126 R CB -0.368 29.853 30.300 -0.132 0.000 1.037 126 R HN 0.433 nan 8.270 nan 0.000 0.478 127 G N 0.696 109.425 108.800 -0.117 0.000 2.176 127 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.253 127 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.253 127 G C 0.545 175.398 174.900 -0.079 0.000 0.979 127 G CA 0.089 45.127 45.100 -0.102 0.000 0.641 127 G HN 1.492 nan 8.290 nan 0.000 0.530 128 G N -1.288 107.463 108.800 -0.081 0.000 2.698 128 G HA2 0.337 4.297 3.960 -0.001 0.000 0.225 128 G HA3 0.337 4.297 3.960 -0.001 0.000 0.225 128 G C 1.046 175.906 174.900 -0.066 0.000 1.345 128 G CA 1.183 46.241 45.100 -0.069 0.000 0.871 128 G HN 1.860 nan 8.290 nan 0.000 0.540 129 A N -1.189 121.597 122.820 -0.056 0.000 2.014 129 A HA 0.458 4.778 4.320 -0.001 0.000 0.218 129 A C 1.482 179.035 177.584 -0.051 0.000 1.163 129 A CA 3.093 55.099 52.037 -0.052 0.000 0.652 129 A CB -0.515 18.459 19.000 -0.044 0.000 0.808 129 A HN 2.411 nan 8.150 nan 0.000 0.449 130 V N -2.821 117.063 119.914 -0.051 0.000 2.532 130 V HA 0.699 4.818 4.120 -0.001 0.000 0.294 130 V C -0.535 175.526 176.094 -0.054 0.000 1.036 130 V CA -0.873 61.394 62.300 -0.056 0.000 0.876 130 V CB 0.664 32.456 31.823 -0.053 0.000 1.012 130 V HN 0.178 nan 8.190 nan 0.000 0.432 131 V N 5.592 125.470 119.914 -0.059 0.000 3.096 131 V HA 0.675 4.794 4.120 -0.001 0.000 0.319 131 V C -0.072 175.992 176.094 -0.049 0.000 1.103 131 V CA -0.921 61.349 62.300 -0.050 0.000 1.016 131 V CB 2.004 33.795 31.823 -0.052 0.000 1.090 131 V HN 0.864 nan 8.190 nan 0.000 0.449 132 L N 3.288 124.495 121.223 -0.027 0.000 2.483 132 L HA 0.404 4.744 4.340 -0.001 0.000 0.275 132 L C 1.701 178.561 176.870 -0.017 0.000 1.220 132 L CA 2.039 56.869 54.840 -0.017 0.000 0.833 132 L CB 0.102 42.168 42.059 0.012 0.000 1.102 132 L HN 1.087 nan 8.230 nan 0.000 0.490 133 G N 2.624 111.417 108.800 -0.012 0.000 2.693 133 G HA2 -0.429 3.530 3.960 -0.001 0.000 0.240 133 G HA3 -0.429 3.530 3.960 -0.001 0.000 0.240 133 G C 1.196 176.082 174.900 -0.023 0.000 1.102 133 G CA 0.872 45.975 45.100 0.005 0.000 0.694 133 G HN 0.601 nan 8.290 nan 0.000 0.531 134 R N 1.645 122.116 120.500 -0.048 0.000 4.394 134 R HA 0.395 4.734 4.340 -0.001 0.000 0.257 134 R C 1.632 177.867 176.300 -0.108 0.000 1.727 134 R CA 0.909 56.970 56.100 -0.066 0.000 1.497 134 R CB -0.444 29.820 30.300 -0.060 0.000 1.406 134 R HN 0.499 nan 8.270 nan 0.000 0.745 135 T N -3.649 110.793 114.554 -0.185 0.000 2.975 135 T HA 0.163 4.513 4.350 -0.001 0.000 0.257 135 T C 1.045 175.488 174.700 -0.429 0.000 1.003 135 T CA -0.106 61.801 62.100 -0.322 0.000 0.932 135 T CB 0.162 68.766 68.868 -0.441 0.000 1.087 135 T HN 0.312 nan 8.240 nan 0.000 0.512 136 H N 0.100 119.162 119.070 -0.013 0.000 2.824 136 H HA 0.397 4.953 4.556 -0.001 0.000 0.238 136 H C 0.016 175.333 175.328 -0.019 0.000 0.931 136 H CA -0.147 55.895 56.048 -0.011 0.000 1.090 136 H CB 0.405 30.164 29.762 -0.004 0.000 1.433 136 H HN 0.221 nan 8.280 nan 0.000 0.437 137 N N 2.772 121.519 118.700 0.079 0.000 2.518 137 N HA 0.106 4.846 4.740 -0.001 0.000 0.254 137 N C -2.067 173.413 175.510 -0.050 0.000 0.979 137 N CA -1.571 51.487 53.050 0.013 0.000 0.930 137 N CB 2.443 40.941 38.487 0.018 0.000 1.152 137 N HN 0.016 nan 8.380 nan 0.000 0.505 138 P HA -0.053 nan 4.420 nan 0.000 0.229 138 P C 0.778 177.994 177.300 -0.140 0.000 1.160 138 P CA 0.705 63.756 63.100 -0.083 0.000 0.777 138 P CB 0.717 32.385 31.700 -0.055 0.000 0.814 139 Q N -0.632 119.031 119.800 -0.228 0.000 2.170 139 Q HA -0.086 4.254 4.340 -0.001 0.000 0.203 139 Q C 2.092 177.743 176.000 -0.581 0.000 0.976 139 Q CA 1.161 56.700 55.803 -0.439 0.000 0.858 139 Q CB -0.568 27.767 28.738 -0.672 0.000 0.907 139 Q HN 0.258 nan 8.270 nan 0.000 0.433 140 M N 1.810 121.161 119.600 -0.415 0.000 2.116 140 M HA -0.219 4.261 4.480 -0.001 0.000 0.255 140 M C 1.706 177.980 176.300 -0.042 0.000 1.075 140 M CA 1.761 56.947 55.300 -0.190 0.000 1.087 140 M CB -1.539 31.032 32.600 -0.049 0.000 1.340 140 M HN 0.295 nan 8.290 nan 0.000 0.402 141 D N 0.294 120.661 120.400 -0.056 0.000 2.104 141 D HA -0.183 4.457 4.640 -0.001 0.000 0.194 141 D C 2.186 178.527 176.300 0.069 0.000 0.994 141 D CA 1.412 55.410 54.000 -0.003 0.000 0.830 141 D CB -1.023 39.758 40.800 -0.032 0.000 0.959 141 D HN 0.404 nan 8.370 nan 0.000 0.452 142 L N -0.595 120.660 121.223 0.054 0.000 1.970 142 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 142 L C 2.917 179.983 176.870 0.326 0.000 1.071 142 L CA 1.420 56.360 54.840 0.166 0.000 0.751 142 L CB -0.922 41.233 42.059 0.160 0.000 0.889 142 L HN -0.031 nan 8.230 nan 0.000 0.432 143 Y N 0.607 120.992 120.300 0.141 0.000 2.096 143 Y HA -0.319 4.230 4.550 -0.001 0.000 0.278 143 Y C 3.025 179.038 175.900 0.188 0.000 1.192 143 Y CA 1.167 59.361 58.100 0.156 0.000 1.143 143 Y CB -1.416 37.120 38.460 0.126 0.000 0.963 143 Y HN 0.179 nan 8.280 nan 0.000 0.505 144 S N -0.494 115.426 115.700 0.367 0.000 2.359 144 S HA -0.226 4.243 4.470 -0.001 0.000 0.223 144 S C 2.112 176.990 174.600 0.464 0.000 1.039 144 S CA 2.043 60.467 58.200 0.373 0.000 1.042 144 S CB -0.723 62.656 63.200 0.299 0.000 0.915 144 S HN 0.576 nan 8.310 nan 0.000 0.439 145 T N 2.233 117.052 114.554 0.442 0.000 2.665 145 T HA -0.128 4.221 4.350 -0.001 0.000 0.268 145 T C 1.915 176.750 174.700 0.225 0.000 1.035 145 T CA 1.556 63.904 62.100 0.412 0.000 1.151 145 T CB -0.696 68.337 68.868 0.276 0.000 0.862 145 T HN 0.207 nan 8.240 nan 0.000 0.438 146 V N 0.995 121.064 119.914 0.259 0.000 2.324 146 V HA -0.252 3.867 4.120 -0.001 0.000 0.250 146 V C 2.884 179.098 176.094 0.201 0.000 1.060 146 V CA 1.530 63.984 62.300 0.256 0.000 1.042 146 V CB -0.972 31.042 31.823 0.318 0.000 0.650 146 V HN 0.635 nan 8.190 nan 0.000 0.450 147 C N 0.147 119.562 119.300 0.192 0.000 2.403 147 C HA -0.160 4.299 4.460 -0.001 0.000 0.277 147 C C 3.070 178.098 174.990 0.064 0.000 1.248 147 C CA 0.879 59.983 59.018 0.143 0.000 1.762 147 C CB -1.445 26.397 27.740 0.170 0.000 2.014 147 C HN 0.657 nan 8.230 nan 0.000 0.486 148 A N 0.081 122.884 122.820 -0.029 0.000 1.898 148 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 148 A C 2.292 179.828 177.584 -0.080 0.000 1.181 148 A CA 2.068 53.969 52.037 -0.226 0.000 0.620 148 A CB -0.755 17.857 19.000 -0.647 0.000 0.819 148 A HN 0.352 nan 8.150 nan 0.000 0.442 149 V N -0.031 119.872 119.914 -0.019 0.000 2.252 149 V HA -0.318 3.801 4.120 -0.001 0.000 0.249 149 V C 2.800 179.000 176.094 0.176 0.000 1.056 149 V CA 2.251 64.550 62.300 -0.002 0.000 1.022 149 V CB -0.811 30.964 31.823 -0.080 0.000 0.641 149 V HN 0.545 nan 8.190 nan 0.000 0.445 150 Q N 0.055 120.013 119.800 0.262 0.000 2.062 150 Q HA -0.246 4.094 4.340 -0.001 0.000 0.209 150 Q C 2.204 178.327 176.000 0.205 0.000 0.996 150 Q CA 2.137 58.119 55.803 0.299 0.000 0.859 150 Q CB -0.804 28.041 28.738 0.179 0.000 0.920 150 Q HN 0.655 nan 8.270 nan 0.000 0.415 151 N N 0.534 119.293 118.700 0.099 0.000 2.061 151 N HA -0.170 4.569 4.740 -0.001 0.000 0.193 151 N C 1.794 177.339 175.510 0.058 0.000 1.030 151 N CA 0.996 54.077 53.050 0.052 0.000 0.856 151 N CB -0.588 37.898 38.487 -0.002 0.000 1.023 151 N HN 0.222 nan 8.380 nan 0.000 0.424 152 L N -0.735 120.505 121.223 0.028 0.000 2.017 152 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 152 L C 2.211 179.139 176.870 0.097 0.000 1.073 152 L CA 1.305 56.139 54.840 -0.011 0.000 0.745 152 L CB -0.263 41.738 42.059 -0.096 0.000 0.894 152 L HN 0.312 nan 8.230 nan 0.000 0.432 153 W N -0.088 121.199 121.300 -0.021 0.000 2.321 153 W HA -0.259 4.400 4.660 -0.001 0.000 0.306 153 W C 2.291 178.822 176.519 0.021 0.000 1.217 153 W CA 1.396 58.752 57.345 0.019 0.000 1.257 153 W CB -0.432 29.066 29.460 0.063 0.000 1.145 153 W HN 0.218 nan 8.180 nan 0.000 0.509 154 L N 0.303 121.684 121.223 0.264 0.000 2.095 154 L HA 0.004 4.343 4.340 -0.001 0.000 0.204 154 L C 2.705 179.635 176.870 0.100 0.000 1.080 154 L CA 2.170 57.088 54.840 0.129 0.000 0.759 154 L CB -1.652 40.443 42.059 0.061 0.000 0.914 154 L HN -0.064 nan 8.230 nan 0.000 0.439 155 A N -0.595 122.273 122.820 0.080 0.000 1.902 155 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 155 A C 2.484 180.107 177.584 0.064 0.000 1.181 155 A CA 1.822 53.891 52.037 0.053 0.000 0.623 155 A CB -0.964 18.049 19.000 0.022 0.000 0.818 155 A HN 0.397 nan 8.150 nan 0.000 0.443 156 A N -0.025 122.841 122.820 0.076 0.000 1.917 156 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 156 A C 2.179 179.832 177.584 0.114 0.000 1.182 156 A CA 2.455 54.539 52.037 0.078 0.000 0.633 156 A CB -0.502 18.544 19.000 0.077 0.000 0.819 156 A HN 0.508 nan 8.150 nan 0.000 0.448 157 R N 0.232 120.817 120.500 0.141 0.000 2.083 157 R HA -0.071 4.269 4.340 -0.001 0.000 0.237 157 R C 2.170 178.528 176.300 0.097 0.000 1.137 157 R CA 2.220 58.395 56.100 0.125 0.000 0.951 157 R CB -1.089 29.277 30.300 0.110 0.000 0.851 157 R HN 0.398 nan 8.270 nan 0.000 0.434 158 A N 0.919 123.789 122.820 0.083 0.000 1.908 158 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 158 A C 1.739 179.370 177.584 0.078 0.000 1.181 158 A CA 1.739 53.818 52.037 0.070 0.000 0.627 158 A CB -0.506 18.530 19.000 0.060 0.000 0.818 158 A HN 0.446 nan 8.150 nan 0.000 0.445 159 E N -0.937 119.317 120.200 0.089 0.000 2.516 159 E HA 0.090 4.440 4.350 -0.001 0.000 0.199 159 E C 1.239 177.944 176.600 0.174 0.000 1.069 159 E CA 0.659 57.128 56.400 0.115 0.000 0.876 159 E CB -0.507 29.253 29.700 0.101 0.000 0.843 159 E HN 0.831 nan 8.360 nan 0.000 0.530 160 G N 1.006 109.895 108.800 0.149 0.000 2.160 160 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.251 160 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.251 160 G C 0.296 175.350 174.900 0.258 0.000 1.008 160 G CA 0.441 45.646 45.100 0.176 0.000 0.724 160 G HN 0.185 nan 8.290 nan 0.000 0.514 161 V N 0.790 120.818 119.914 0.190 0.000 2.370 161 V HA 0.694 4.814 4.120 -0.001 0.000 0.279 161 V C 1.154 177.325 176.094 0.128 0.000 1.029 161 V CA -0.075 62.295 62.300 0.117 0.000 0.870 161 V CB 1.447 33.259 31.823 -0.018 0.000 0.984 161 V HN 0.669 nan 8.190 nan 0.000 0.451 162 G N 3.824 112.708 108.800 0.140 0.000 2.415 162 G HA2 0.535 4.494 3.960 -0.001 0.000 0.269 162 G HA3 0.535 4.494 3.960 -0.001 0.000 0.269 162 G C -0.829 174.239 174.900 0.280 0.000 1.209 162 G CA -0.205 44.966 45.100 0.119 0.000 0.835 162 G HN 0.561 nan 8.290 nan 0.000 0.534 163 V N 0.788 120.853 119.914 0.253 0.000 2.789 163 V HA 0.854 4.974 4.120 -0.001 0.000 0.311 163 V C 0.471 176.665 176.094 0.166 0.000 1.073 163 V CA -0.399 61.986 62.300 0.142 0.000 0.921 163 V CB 2.152 33.830 31.823 -0.243 0.000 1.009 163 V HN 1.094 nan 8.190 nan 0.000 0.426 164 G N 2.129 111.027 108.800 0.163 0.000 2.617 164 G HA2 0.529 4.488 3.960 -0.001 0.000 0.306 164 G HA3 0.529 4.488 3.960 -0.001 0.000 0.306 164 G C -1.921 173.026 174.900 0.078 0.000 1.360 164 G CA -0.435 44.790 45.100 0.208 0.000 0.983 164 G HN 0.592 nan 8.290 nan 0.000 0.496 165 W N 3.758 124.999 121.300 -0.099 0.000 2.349 165 W HA 0.598 5.257 4.660 -0.001 0.000 0.309 165 W C -1.298 175.294 176.519 0.121 0.000 1.083 165 W CA -1.153 56.162 57.345 -0.050 0.000 1.224 165 W CB 1.560 30.983 29.460 -0.062 0.000 1.256 165 W HN 0.253 nan 8.180 nan 0.000 0.461 166 V N 6.496 126.824 119.914 0.690 0.000 2.378 166 V HA 0.186 4.305 4.120 -0.001 0.000 0.288 166 V C 0.619 177.104 176.094 0.651 0.000 1.016 166 V CA -0.323 62.255 62.300 0.463 0.000 0.840 166 V CB 1.247 33.245 31.823 0.292 0.000 0.994 166 V HN 0.592 nan 8.190 nan 0.000 0.431 167 S N 3.791 119.718 115.700 0.378 0.000 2.749 167 S HA 0.400 4.869 4.470 -0.001 0.000 0.246 167 S C 0.166 174.843 174.600 0.127 0.000 1.023 167 S CA -0.194 58.258 58.200 0.420 0.000 1.012 167 S CB -0.175 63.191 63.200 0.277 0.000 0.942 167 S HN 0.545 nan 8.310 nan 0.000 0.531 168 I N 2.980 123.388 120.570 -0.271 0.000 2.234 168 I HA 0.435 4.605 4.170 -0.001 0.000 0.287 168 I C -1.125 174.647 176.117 -0.574 0.000 1.131 168 I CA -0.313 60.812 61.300 -0.291 0.000 1.335 168 I CB -0.609 37.297 38.000 -0.157 0.000 1.511 168 I HN 0.216 nan 8.210 nan 0.000 0.588 169 F N 0.169 120.198 119.950 0.132 0.000 2.711 169 F HA 0.410 4.936 4.527 -0.001 0.000 0.313 169 F C 0.086 176.011 175.800 0.208 0.000 1.141 169 F CA -1.016 57.050 58.000 0.109 0.000 0.941 169 F CB 0.924 39.956 39.000 0.054 0.000 1.349 169 F HN 0.009 nan 8.300 nan 0.000 0.464 170 H N 1.134 120.330 119.070 0.211 0.000 2.640 170 H HA 0.133 4.688 4.556 -0.001 0.000 0.297 170 H C 0.718 176.101 175.328 0.091 0.000 1.073 170 H CA -0.115 55.998 56.048 0.107 0.000 1.305 170 H CB 1.612 31.402 29.762 0.048 0.000 1.404 170 H HN 0.827 nan 8.280 nan 0.000 0.459 171 E N 2.285 122.584 120.200 0.166 0.000 2.108 171 E HA -0.287 4.062 4.350 -0.001 0.000 0.203 171 E C 2.090 178.717 176.600 0.046 0.000 1.022 171 E CA 2.129 58.582 56.400 0.089 0.000 0.823 171 E CB 0.150 29.895 29.700 0.076 0.000 0.744 171 E HN 0.695 nan 8.360 nan 0.000 0.456 172 S N 0.034 115.768 115.700 0.056 0.000 2.402 172 S HA -0.252 4.217 4.470 -0.001 0.000 0.233 172 S C 1.749 176.361 174.600 0.019 0.000 1.030 172 S CA 1.706 59.926 58.200 0.033 0.000 1.003 172 S CB -0.342 62.881 63.200 0.039 0.000 0.813 172 S HN 0.333 nan 8.310 nan 0.000 0.477 173 E N 0.433 120.653 120.200 0.034 0.000 2.072 173 E HA -0.027 4.323 4.350 -0.001 0.000 0.191 173 E C 2.025 178.592 176.600 -0.055 0.000 0.985 173 E CA 1.284 57.682 56.400 -0.003 0.000 0.801 173 E CB -0.128 29.575 29.700 0.006 0.000 0.750 173 E HN 0.495 nan 8.360 nan 0.000 0.452 174 I N 1.260 121.769 120.570 -0.102 0.000 2.286 174 I HA -0.198 3.972 4.170 -0.001 0.000 0.245 174 I C 1.960 178.036 176.117 -0.069 0.000 1.104 174 I CA 1.286 62.482 61.300 -0.173 0.000 1.397 174 I CB -0.801 37.000 38.000 -0.331 0.000 1.072 174 I HN 0.062 nan 8.210 nan 0.000 0.417 175 K N 1.172 121.548 120.400 -0.040 0.000 2.103 175 K HA -0.142 4.177 4.320 -0.001 0.000 0.207 175 K C 2.222 178.809 176.600 -0.022 0.000 1.048 175 K CA 1.635 57.908 56.287 -0.024 0.000 0.930 175 K CB -0.199 32.288 32.500 -0.022 0.000 0.716 175 K HN 0.290 nan 8.250 nan 0.000 0.444 176 A N 1.558 124.365 122.820 -0.021 0.000 1.898 176 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 176 A C 2.137 179.714 177.584 -0.013 0.000 1.181 176 A CA 1.165 53.192 52.037 -0.015 0.000 0.620 176 A CB -0.559 18.434 19.000 -0.012 0.000 0.819 176 A HN 0.163 nan 8.150 nan 0.000 0.442 177 I N -0.324 120.235 120.570 -0.019 0.000 2.151 177 I HA -0.261 3.909 4.170 -0.001 0.000 0.243 177 I C 1.680 177.804 176.117 0.012 0.000 1.080 177 I CA 1.345 62.640 61.300 -0.007 0.000 1.339 177 I CB -0.210 37.777 38.000 -0.022 0.000 1.039 177 I HN 0.258 nan 8.210 nan 0.000 0.409 178 L N 0.283 121.517 121.223 0.018 0.000 2.628 178 L HA 0.289 4.628 4.340 -0.001 0.000 0.229 178 L C 1.199 178.069 176.870 0.000 0.000 1.137 178 L CA 0.149 55.003 54.840 0.024 0.000 0.909 178 L CB -0.314 41.773 42.059 0.047 0.000 1.137 178 L HN 0.432 nan 8.230 nan 0.000 0.470 179 G N 1.816 110.611 108.800 -0.008 0.000 2.323 179 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.292 179 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.292 179 G C 0.113 174.991 174.900 -0.036 0.000 1.040 179 G CA -0.028 45.061 45.100 -0.019 0.000 0.942 179 G HN 0.350 nan 8.290 nan 0.000 0.506 180 I N 0.551 121.094 120.570 -0.044 0.000 2.474 180 I HA 0.230 4.399 4.170 -0.001 0.000 0.287 180 I C -1.092 174.961 176.117 -0.106 0.000 1.048 180 I CA -2.157 59.097 61.300 -0.075 0.000 1.383 180 I CB 0.878 38.840 38.000 -0.063 0.000 1.412 180 I HN -0.007 nan 8.210 nan 0.000 0.531 181 P HA 0.051 nan 4.420 nan 0.000 0.274 181 P C 0.134 177.310 177.300 -0.206 0.000 1.264 181 P CA -0.256 62.705 63.100 -0.231 0.000 0.795 181 P CB 0.657 32.077 31.700 -0.466 0.000 1.064 182 D N -1.208 119.104 120.400 -0.146 0.000 2.162 182 D HA -0.110 4.529 4.640 -0.001 0.000 0.203 182 D C 1.668 177.946 176.300 -0.037 0.000 0.967 182 D CA 1.366 55.330 54.000 -0.060 0.000 0.840 182 D CB -0.426 40.374 40.800 -0.001 0.000 0.972 182 D HN 0.605 nan 8.370 nan 0.000 0.482 183 H N -0.587 118.475 119.070 -0.013 0.000 2.495 183 H HA 0.098 4.653 4.556 -0.001 0.000 0.287 183 H C 0.617 175.934 175.328 -0.019 0.000 1.033 183 H CA 0.235 56.273 56.048 -0.018 0.000 1.307 183 H CB -0.369 29.380 29.762 -0.023 0.000 1.401 183 H HN -0.158 nan 8.280 nan 0.000 0.555 184 V N 1.031 120.821 119.914 -0.207 0.000 2.567 184 V HA 0.196 4.315 4.120 -0.001 0.000 0.289 184 V C 0.173 176.234 176.094 -0.055 0.000 1.049 184 V CA -0.756 61.490 62.300 -0.089 0.000 0.969 184 V CB 1.656 33.379 31.823 -0.167 0.000 0.995 184 V HN 0.558 nan 8.190 nan 0.000 0.471 185 E N 3.266 123.460 120.200 -0.010 0.000 2.266 185 E HA 0.546 4.896 4.350 -0.001 0.000 0.268 185 E C -1.265 175.348 176.600 0.022 0.000 0.879 185 E CA -0.829 55.578 56.400 0.012 0.000 0.762 185 E CB 1.881 31.602 29.700 0.036 0.000 1.199 185 E HN 0.605 nan 8.360 nan 0.000 0.422 186 I N 4.476 125.069 120.570 0.038 0.000 2.441 186 I HA 0.073 4.242 4.170 -0.001 0.000 0.287 186 I C 1.130 177.313 176.117 0.109 0.000 1.049 186 I CA -0.173 61.159 61.300 0.053 0.000 1.381 186 I CB 1.484 39.524 38.000 0.066 0.000 1.409 186 I HN 0.544 nan 8.210 nan 0.000 0.523 187 V N 4.308 124.282 119.914 0.100 0.000 3.455 187 V HA 0.582 4.702 4.120 -0.001 0.000 0.250 187 V C 0.492 176.731 176.094 0.242 0.000 1.230 187 V CA 0.701 63.119 62.300 0.196 0.000 1.105 187 V CB 0.714 32.647 31.823 0.183 0.000 0.850 187 V HN 0.760 nan 8.190 nan 0.000 0.461 188 A N -0.205 122.598 122.820 -0.027 0.000 2.513 188 A HA 0.519 4.839 4.320 -0.001 0.000 0.296 188 A C -1.759 175.669 177.584 -0.261 0.000 1.052 188 A CA -0.296 51.537 52.037 -0.341 0.000 0.714 188 A CB 0.899 19.029 19.000 -1.450 0.000 1.279 188 A HN 0.576 nan 8.150 nan 0.000 0.397 189 W N 5.463 126.641 121.300 -0.203 0.000 2.314 189 W HA 0.610 5.270 4.660 -0.001 0.000 0.310 189 W C -2.113 174.284 176.519 -0.204 0.000 1.075 189 W CA -0.524 56.748 57.345 -0.123 0.000 1.253 189 W CB 0.897 30.395 29.460 0.064 0.000 1.238 189 W HN 0.589 nan 8.180 nan 0.000 0.440 190 L N 6.963 127.845 121.223 -0.568 0.000 2.322 190 L HA 0.373 4.712 4.340 -0.001 0.000 0.281 190 L C -0.225 176.397 176.870 -0.413 0.000 1.014 190 L CA -0.677 53.897 54.840 -0.442 0.000 0.815 190 L CB 1.734 43.474 42.059 -0.532 0.000 1.247 190 L HN 0.244 nan 8.230 nan 0.000 0.421 191 C N 4.205 123.392 119.300 -0.188 0.000 2.307 191 C HA 0.658 5.118 4.460 -0.001 0.000 0.340 191 C C 0.178 174.944 174.990 -0.373 0.000 1.275 191 C CA -0.525 58.327 59.018 -0.277 0.000 1.811 191 C CB 0.476 28.070 27.740 -0.244 0.000 2.372 191 C HN 0.454 nan 8.230 nan 0.000 0.531 192 L N 2.736 123.685 121.223 -0.457 0.000 2.303 192 L HA 0.998 5.337 4.340 -0.001 0.000 0.266 192 L C 0.503 177.190 176.870 -0.306 0.000 1.011 192 L CA 0.286 54.967 54.840 -0.266 0.000 0.818 192 L CB 1.511 43.426 42.059 -0.240 0.000 1.326 192 L HN 0.948 nan 8.230 nan 0.000 0.435 193 G N -0.160 108.664 108.800 0.039 0.000 2.376 193 G HA2 0.330 4.289 3.960 -0.001 0.000 0.302 193 G HA3 0.330 4.289 3.960 -0.001 0.000 0.302 193 G C -1.624 173.376 174.900 0.166 0.000 1.586 193 G CA -0.922 44.241 45.100 0.104 0.000 0.907 193 G HN 0.121 nan 8.290 nan 0.000 0.655 194 F N 0.357 120.407 119.950 0.166 0.000 2.518 194 F HA 0.471 4.998 4.527 -0.001 0.000 0.359 194 F C 1.307 177.152 175.800 0.076 0.000 1.118 194 F CA -0.086 57.972 58.000 0.097 0.000 1.287 194 F CB 1.403 40.436 39.000 0.055 0.000 1.132 194 F HN 0.448 nan 8.300 nan 0.000 0.587 195 V N -0.378 119.680 119.914 0.239 0.000 2.815 195 V HA 0.523 4.642 4.120 -0.001 0.000 0.314 195 V C -0.166 175.964 176.094 0.059 0.000 1.064 195 V CA -0.749 61.599 62.300 0.081 0.000 0.952 195 V CB 2.003 33.817 31.823 -0.015 0.000 1.020 195 V HN 0.633 nan 8.190 nan 0.000 0.439 196 D N 1.261 121.668 120.400 0.012 0.000 2.338 196 D HA 0.180 4.819 4.640 -0.001 0.000 0.208 196 D C 0.756 177.038 176.300 -0.030 0.000 0.997 196 D CA 0.782 54.777 54.000 -0.009 0.000 0.880 196 D CB 0.477 41.266 40.800 -0.018 0.000 0.980 196 D HN 0.832 nan 8.370 nan 0.000 0.509 197 R N -0.834 119.635 120.500 -0.051 0.000 2.734 197 R HA 0.630 4.970 4.340 -0.001 0.000 0.271 197 R C -1.374 174.867 176.300 -0.097 0.000 1.021 197 R CA -0.772 55.281 56.100 -0.078 0.000 0.893 197 R CB 1.161 31.394 30.300 -0.111 0.000 1.244 197 R HN -0.142 nan 8.270 nan 0.000 0.464 198 L N 0.867 122.035 121.223 -0.092 0.000 2.393 198 L HA 0.508 4.847 4.340 -0.001 0.000 0.260 198 L C -0.898 175.926 176.870 -0.076 0.000 1.002 198 L CA -1.349 53.457 54.840 -0.057 0.000 0.818 198 L CB 1.955 44.022 42.059 0.015 0.000 1.369 198 L HN 0.509 nan 8.230 nan 0.000 0.412 199 Y N 0.557 120.852 120.300 -0.008 0.000 2.379 199 Y HA -0.003 4.546 4.550 -0.001 0.000 0.337 199 Y C 1.380 177.281 175.900 0.001 0.000 1.238 199 Y CA 0.294 58.392 58.100 -0.003 0.000 1.405 199 Y CB 0.663 39.123 38.460 0.000 0.000 1.310 199 Y HN 0.553 nan 8.280 nan 0.000 0.569 200 Q N 0.934 120.827 119.800 0.155 0.000 2.435 200 Q HA -0.035 4.305 4.340 -0.001 0.000 0.207 200 Q C -0.282 175.767 176.000 0.082 0.000 0.956 200 Q CA 0.773 56.628 55.803 0.087 0.000 0.917 200 Q CB 0.235 29.009 28.738 0.060 0.000 0.997 200 Q HN 0.732 nan 8.270 nan 0.000 0.497 201 E N -1.011 119.253 120.200 0.108 0.000 2.460 201 E HA 0.424 4.773 4.350 -0.001 0.000 0.277 201 E C -2.908 173.716 176.600 0.040 0.000 1.010 201 E CA -2.600 53.835 56.400 0.058 0.000 0.838 201 E CB 0.842 30.565 29.700 0.039 0.000 1.448 201 E HN -0.306 nan 8.360 nan 0.000 0.462 202 P HA -0.060 nan 4.420 nan 0.000 0.262 202 P C -0.039 177.184 177.300 -0.128 0.000 1.182 202 P CA 0.384 63.461 63.100 -0.038 0.000 0.761 202 P CB 0.604 32.291 31.700 -0.022 0.000 0.795 203 E N 2.962 123.010 120.200 -0.253 0.000 2.110 203 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 203 E C 1.345 177.767 176.600 -0.297 0.000 0.988 203 E CA 0.985 57.048 56.400 -0.560 0.000 0.804 203 E CB -0.220 29.080 29.700 -0.667 0.000 0.745 203 E HN 0.420 nan 8.360 nan 0.000 0.458 204 L N 0.055 121.194 121.223 -0.140 0.000 2.362 204 L HA -0.093 4.246 4.340 -0.001 0.000 0.219 204 L C 2.384 179.294 176.870 0.068 0.000 1.134 204 L CA 0.671 55.505 54.840 -0.010 0.000 0.807 204 L CB -0.266 41.816 42.059 0.039 0.000 0.927 204 L HN 0.218 nan 8.230 nan 0.000 0.447 205 A N -0.259 122.565 122.820 0.005 0.000 1.975 205 A HA 0.106 4.426 4.320 -0.001 0.000 0.215 205 A C 2.487 180.071 177.584 0.000 0.000 1.170 205 A CA 1.065 53.114 52.037 0.019 0.000 0.656 205 A CB -0.286 18.718 19.000 0.007 0.000 0.821 205 A HN 0.322 nan 8.150 nan 0.000 0.449 206 A N 0.158 122.952 122.820 -0.043 0.000 1.968 206 A HA -0.032 4.288 4.320 -0.001 0.000 0.217 206 A C 1.811 179.387 177.584 -0.013 0.000 1.169 206 A CA 1.260 53.280 52.037 -0.029 0.000 0.638 206 A CB -0.266 18.698 19.000 -0.059 0.000 0.812 206 A HN 0.421 nan 8.150 nan 0.000 0.446 207 K N -0.564 119.820 120.400 -0.028 0.000 2.504 207 K HA 0.215 4.534 4.320 -0.001 0.000 0.199 207 K C 0.792 177.431 176.600 0.066 0.000 1.028 207 K CA 0.403 56.698 56.287 0.015 0.000 1.164 207 K CB -0.206 32.289 32.500 -0.010 0.000 0.877 207 K HN 0.584 nan 8.250 nan 0.000 0.508 208 G N 1.579 110.413 108.800 0.055 0.000 2.249 208 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.273 208 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.273 208 G C 0.317 175.255 174.900 0.063 0.000 1.036 208 G CA 0.392 45.518 45.100 0.042 0.000 0.824 208 G HN 0.627 nan 8.290 nan 0.000 0.504 209 W N 0.032 121.306 121.300 -0.045 0.000 2.526 209 W HA 0.303 4.962 4.660 -0.001 0.000 0.294 209 W C 0.882 177.387 176.519 -0.023 0.000 1.181 209 W CA 1.264 58.585 57.345 -0.040 0.000 1.373 209 W CB 0.362 29.793 29.460 -0.049 0.000 1.112 209 W HN 0.338 nan 8.180 nan 0.000 0.545 210 R N 1.356 121.894 120.500 0.063 0.000 2.633 210 R HA 0.132 4.472 4.340 -0.001 0.000 0.255 210 R C -1.081 175.246 176.300 0.045 0.000 1.106 210 R CA -0.487 55.608 56.100 -0.009 0.000 0.959 210 R CB 1.276 31.619 30.300 0.072 0.000 1.259 210 R HN -0.155 nan 8.270 nan 0.000 0.453 211 Q N 1.444 121.246 119.800 0.003 0.000 2.171 211 Q HA 0.398 4.738 4.340 -0.001 0.000 0.217 211 Q C -0.679 175.327 176.000 0.009 0.000 0.995 211 Q CA -0.471 55.336 55.803 0.006 0.000 0.979 211 Q CB 0.700 29.433 28.738 -0.009 0.000 1.152 211 Q HN 0.480 nan 8.270 nan 0.000 0.525 212 R N 0.076 120.577 120.500 0.002 0.000 2.490 212 R HA 0.333 4.672 4.340 -0.001 0.000 0.280 212 R C -0.983 175.311 176.300 -0.010 0.000 1.077 212 R CA 0.085 56.183 56.100 -0.003 0.000 1.065 212 R CB 0.030 30.326 30.300 -0.007 0.000 1.003 212 R HN 0.582 nan 8.270 nan 0.000 0.470 213 L N 5.769 126.983 121.223 -0.014 0.000 2.375 213 L HA 0.441 4.780 4.340 -0.001 0.000 0.271 213 L C -1.750 175.101 176.870 -0.031 0.000 1.107 213 L CA -2.216 52.611 54.840 -0.022 0.000 0.806 213 L CB 1.426 43.471 42.059 -0.024 0.000 1.146 213 L HN 0.624 nan 8.230 nan 0.000 0.447 214 P HA 0.030 nan 4.420 nan 0.000 0.276 214 P C 0.376 177.642 177.300 -0.056 0.000 1.264 214 P CA -0.367 62.709 63.100 -0.039 0.000 0.769 214 P CB 0.862 32.540 31.700 -0.036 0.000 0.840 215 L N 5.129 126.319 121.223 -0.056 0.000 2.079 215 L HA -0.230 4.109 4.340 -0.001 0.000 0.210 215 L C 2.101 178.914 176.870 -0.096 0.000 1.081 215 L CA 1.855 56.651 54.840 -0.073 0.000 0.752 215 L CB -0.897 41.128 42.059 -0.058 0.000 0.896 215 L HN 0.406 nan 8.230 nan 0.000 0.433 216 E N -0.988 119.166 120.200 -0.077 0.000 2.147 216 E HA -0.311 4.039 4.350 -0.001 0.000 0.199 216 E C 1.490 178.022 176.600 -0.113 0.000 1.005 216 E CA 1.937 58.290 56.400 -0.080 0.000 0.810 216 E CB -0.903 28.766 29.700 -0.052 0.000 0.736 216 E HN 0.534 nan 8.360 nan 0.000 0.460 217 D N 0.696 121.029 120.400 -0.112 0.000 2.310 217 D HA -0.014 4.626 4.640 -0.001 0.000 0.212 217 D C 1.865 178.003 176.300 -0.271 0.000 0.965 217 D CA 0.702 54.623 54.000 -0.132 0.000 0.879 217 D CB -0.022 40.726 40.800 -0.086 0.000 0.921 217 D HN 0.273 nan 8.370 nan 0.000 0.510 218 L N -0.317 120.720 121.223 -0.310 0.000 2.554 218 L HA 0.171 4.510 4.340 -0.001 0.000 0.225 218 L C 0.191 176.660 176.870 -0.668 0.000 1.104 218 L CA 0.010 54.569 54.840 -0.470 0.000 0.866 218 L CB 0.397 42.303 42.059 -0.255 0.000 1.047 218 L HN -0.180 nan 8.230 nan 0.000 0.468 219 V N 0.841 120.462 119.914 -0.488 0.000 2.432 219 V HA 0.288 4.407 4.120 -0.001 0.000 0.275 219 V C -0.106 175.774 176.094 -0.356 0.000 1.043 219 V CA -0.195 61.887 62.300 -0.364 0.000 0.925 219 V CB 1.074 32.803 31.823 -0.156 0.000 0.985 219 V HN -0.083 nan 8.190 nan 0.000 0.466 220 F N 1.941 121.842 119.950 -0.081 0.000 2.613 220 F HA 0.674 5.201 4.527 -0.001 0.000 0.342 220 F C 0.419 176.196 175.800 -0.039 0.000 1.066 220 F CA -1.434 56.509 58.000 -0.096 0.000 1.002 220 F CB 1.304 40.217 39.000 -0.145 0.000 1.319 220 F HN 0.313 nan 8.300 nan 0.000 0.495 221 E N 0.957 121.276 120.200 0.198 0.000 2.216 221 E HA 0.255 4.604 4.350 -0.001 0.000 0.260 221 E C -0.133 176.510 176.600 0.073 0.000 0.880 221 E CA -0.247 56.215 56.400 0.102 0.000 0.765 221 E CB 1.831 31.570 29.700 0.064 0.000 1.174 221 E HN 0.530 nan 8.360 nan 0.000 0.417 222 E N 0.439 120.686 120.200 0.078 0.000 4.976 222 E HA -0.228 4.122 4.350 -0.001 0.000 0.222 222 E C 0.442 177.084 176.600 0.070 0.000 0.944 222 E CA 2.060 58.498 56.400 0.063 0.000 1.778 222 E CB -0.987 28.736 29.700 0.039 0.000 1.790 222 E HN 0.715 nan 8.360 nan 0.000 0.404 223 G N -1.277 107.558 108.800 0.058 0.000 2.718 223 G HA2 0.384 4.343 3.960 -0.001 0.000 0.295 223 G HA3 0.384 4.343 3.960 -0.001 0.000 0.295 223 G C -1.252 173.647 174.900 -0.002 0.000 1.421 223 G CA -0.177 44.959 45.100 0.059 0.000 0.902 223 G HN 0.110 nan 8.290 nan 0.000 0.501 224 W N 1.184 122.390 121.300 -0.156 0.000 2.314 224 W HA 0.293 4.952 4.660 -0.001 0.000 0.339 224 W C 1.216 177.315 176.519 -0.700 0.000 1.293 224 W CA 2.047 59.182 57.345 -0.350 0.000 1.288 224 W CB 0.442 29.807 29.460 -0.157 0.000 1.186 224 W HN 1.632 nan 8.180 nan 0.000 0.566 225 G N 3.191 110.550 108.800 -2.402 0.000 2.196 225 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.268 225 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.268 225 G C -0.360 173.960 174.900 -0.968 0.000 0.975 225 G CA 0.296 44.307 45.100 -1.815 0.000 0.648 225 G HN 0.575 nan 8.290 nan 0.000 0.538 226 V N 3.087 122.556 119.914 -0.742 0.000 2.320 226 V HA 0.416 4.535 4.120 -0.001 0.000 0.265 226 V C 1.183 177.244 176.094 -0.055 0.000 1.048 226 V CA -0.975 61.167 62.300 -0.263 0.000 0.865 226 V CB 0.853 32.588 31.823 -0.146 0.000 1.043 226 V HN 0.321 nan 8.190 nan 0.000 0.474 227 R N 0.000 120.514 120.500 0.023 0.000 2.786 227 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 227 R CA 0.000 56.167 56.100 0.111 0.000 0.921 227 R CB 0.000 30.344 30.300 0.073 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535