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_A 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 0.000 176.874 176.870 0.007 0.000 1.165 9 L CA 0.000 54.842 54.840 0.003 0.000 0.813 9 L CB 0.000 42.062 42.059 0.004 0.000 0.961 10 T N -0.164 114.396 114.554 0.010 0.000 3.258 10 T HA 0.383 4.713 4.350 -0.034 0.000 0.419 10 T C -0.779 173.932 174.700 0.018 0.000 1.631 10 T CA -0.128 61.981 62.100 0.014 0.000 1.040 10 T CB 0.667 69.545 68.868 0.016 0.000 1.655 10 T HN 0.892 nan 8.240 nan 0.000 0.465 11 A N 1.646 124.477 122.820 0.019 0.000 2.507 11 A HA 0.750 5.049 4.320 -0.034 0.000 0.235 11 A C 0.645 178.247 177.584 0.032 0.000 1.070 11 A CA 0.642 52.692 52.037 0.023 0.000 0.768 11 A CB -0.077 18.935 19.000 0.021 0.000 1.011 11 A HN 2.007 nan 8.150 nan 0.000 0.502 12 A N 0.057 122.899 122.820 0.036 0.000 2.597 12 A HA 0.819 5.119 4.320 -0.034 0.000 0.292 12 A C -0.143 177.473 177.584 0.053 0.000 1.057 12 A CA 0.160 52.229 52.037 0.053 0.000 0.674 12 A CB 0.636 19.667 19.000 0.052 0.000 1.278 12 A HN 2.533 nan 8.150 nan 0.000 0.416 13 G N -0.989 107.857 108.800 0.076 0.000 2.570 13 G HA2 0.784 4.724 3.960 -0.034 0.000 0.310 13 G HA3 0.784 4.724 3.960 -0.034 0.000 0.310 13 G C -0.029 174.931 174.900 0.100 0.000 1.266 13 G CA 0.434 45.575 45.100 0.068 0.000 0.825 13 G HN 2.096 nan 8.290 nan 0.000 0.483 14 A N -0.833 122.041 122.820 0.089 0.000 2.366 14 A HA 0.627 4.927 4.320 -0.034 0.000 0.250 14 A C -0.315 177.446 177.584 0.293 0.000 1.099 14 A CA 0.040 52.142 52.037 0.109 0.000 0.794 14 A CB -0.038 19.007 19.000 0.074 0.000 1.056 14 A HN 0.488 nan 8.150 nan 0.000 0.499 15 F N 0.023 119.993 119.950 0.033 0.000 2.375 15 F HA 0.398 4.933 4.527 0.013 0.000 0.313 15 F C 1.585 177.405 175.800 0.033 0.000 1.176 15 F CA -0.725 57.294 58.000 0.032 0.000 1.142 15 F CB 0.812 39.835 39.000 0.038 0.000 1.275 15 F HN 0.696 nan 8.300 nan 0.000 0.544 16 S N -0.505 115.308 115.700 0.188 0.000 2.624 16 S HA 0.106 4.556 4.470 -0.034 0.000 0.263 16 S C 1.286 175.960 174.600 0.122 0.000 1.287 16 S CA 0.008 58.272 58.200 0.107 0.000 0.990 16 S CB 1.037 64.262 63.200 0.042 0.000 0.950 16 S HN 0.591 nan 8.310 nan 0.000 0.561 17 S N 0.603 116.352 115.700 0.081 0.000 2.359 17 S HA -0.174 4.275 4.470 -0.034 0.000 0.223 17 S C 1.419 176.067 174.600 0.080 0.000 1.039 17 S CA 1.901 60.144 58.200 0.072 0.000 1.042 17 S CB -1.094 62.130 63.200 0.041 0.000 0.915 17 S HN 0.795 nan 8.310 nan 0.000 0.439 18 D N 0.864 121.299 120.400 0.059 0.000 2.106 18 D HA -0.112 4.508 4.640 -0.034 0.000 0.191 18 D C 2.128 178.474 176.300 0.077 0.000 0.997 18 D CA 1.432 55.464 54.000 0.052 0.000 0.834 18 D CB -0.458 40.358 40.800 0.026 0.000 0.956 18 D HN 0.615 nan 8.370 nan 0.000 0.448 19 E N 0.185 120.433 120.200 0.079 0.000 2.038 19 E HA -0.194 4.136 4.350 -0.034 0.000 0.195 19 E C 2.232 178.985 176.600 0.255 0.000 1.000 19 E CA 0.697 57.160 56.400 0.105 0.000 0.803 19 E CB -0.088 29.600 29.700 -0.019 0.000 0.750 19 E HN 0.128 nan 8.360 nan 0.000 0.448 20 R N 0.723 121.407 120.500 0.307 0.000 2.119 20 R HA -0.228 4.091 4.340 -0.034 0.000 0.246 20 R C 2.269 178.775 176.300 0.342 0.000 1.146 20 R CA 1.602 57.903 56.100 0.335 0.000 0.962 20 R CB -0.282 30.177 30.300 0.265 0.000 0.863 20 R HN 0.193 nan 8.270 nan 0.000 0.442 21 A N 0.210 123.161 122.820 0.218 0.000 1.933 21 A HA -0.107 4.193 4.320 -0.034 0.000 0.218 21 A C 2.316 180.006 177.584 0.177 0.000 1.175 21 A CA 1.667 53.808 52.037 0.174 0.000 0.628 21 A CB -0.768 18.287 19.000 0.092 0.000 0.814 21 A HN 0.550 nan 8.150 nan 0.000 0.444 22 A N -0.447 122.463 122.820 0.149 0.000 1.858 22 A HA -0.018 4.282 4.320 -0.034 0.000 0.216 22 A C 2.229 179.883 177.584 0.117 0.000 1.190 22 A CA 1.822 53.927 52.037 0.115 0.000 0.617 22 A CB -1.099 17.956 19.000 0.091 0.000 0.827 22 A HN 0.412 nan 8.150 nan 0.000 0.443 23 V N -1.373 118.621 119.914 0.133 0.000 2.282 23 V HA -0.329 3.771 4.120 -0.034 0.000 0.249 23 V C 2.394 178.463 176.094 -0.041 0.000 1.057 23 V CA 2.235 64.554 62.300 0.032 0.000 1.032 23 V CB -1.144 30.655 31.823 -0.039 0.000 0.645 23 V HN 0.672 nan 8.190 nan 0.000 0.447 24 Y N -0.246 120.075 120.300 0.034 0.000 2.421 24 Y HA -0.146 4.378 4.550 -0.044 0.000 0.292 24 Y C 2.677 178.583 175.900 0.010 0.000 1.136 24 Y CA 1.634 59.742 58.100 0.013 0.000 1.255 24 Y CB -0.250 38.215 38.460 0.009 0.000 0.991 24 Y HN 0.084 nan 8.280 nan 0.000 0.552 25 R N -0.031 120.561 120.500 0.154 0.000 2.090 25 R HA -0.097 4.223 4.340 -0.034 0.000 0.228 25 R C 2.334 178.668 176.300 0.057 0.000 1.110 25 R CA 0.950 57.106 56.100 0.095 0.000 0.973 25 R CB -0.252 30.095 30.300 0.079 0.000 0.869 25 R HN 0.302 nan 8.270 nan 0.000 0.440 26 A N 1.084 123.929 122.820 0.042 0.000 1.873 26 A HA -0.111 4.189 4.320 -0.034 0.000 0.215 26 A C 2.077 179.656 177.584 -0.010 0.000 1.186 26 A CA 1.145 53.195 52.037 0.022 0.000 0.616 26 A CB -0.448 18.566 19.000 0.023 0.000 0.823 26 A HN 0.300 nan 8.150 nan 0.000 0.442 27 I N -0.758 119.796 120.570 -0.027 0.000 2.361 27 I HA -0.223 3.926 4.170 -0.034 0.000 0.251 27 I C 2.278 178.376 176.117 -0.032 0.000 1.133 27 I CA 1.528 62.795 61.300 -0.055 0.000 1.413 27 I CB -0.286 37.661 38.000 -0.088 0.000 1.073 27 I HN 0.407 nan 8.210 nan 0.000 0.424 28 E N -0.272 119.938 120.200 0.016 0.000 2.385 28 E HA -0.080 4.250 4.350 -0.034 0.000 0.194 28 E C 1.697 178.300 176.600 0.005 0.000 1.013 28 E CA 1.189 57.603 56.400 0.023 0.000 0.866 28 E CB 0.303 30.041 29.700 0.062 0.000 0.832 28 E HN 0.513 nan 8.360 nan 0.000 0.500 29 T N -1.779 112.776 114.554 0.002 0.000 3.003 29 T HA 0.121 4.451 4.350 -0.034 0.000 0.261 29 T C 0.675 175.373 174.700 -0.003 0.000 1.003 29 T CA -0.636 61.468 62.100 0.007 0.000 0.917 29 T CB -0.043 68.839 68.868 0.024 0.000 1.084 29 T HN -0.031 nan 8.240 nan 0.000 0.522 30 R N 1.781 122.259 120.500 -0.038 0.000 2.679 30 R HA 0.517 4.837 4.340 -0.034 0.000 0.268 30 R C -0.176 176.068 176.300 -0.094 0.000 1.044 30 R CA -0.282 55.784 56.100 -0.057 0.000 1.105 30 R CB 0.333 30.542 30.300 -0.150 0.000 0.989 30 R HN 0.118 nan 8.270 nan 0.000 0.447 31 R N 0.937 121.438 120.500 0.002 0.000 2.808 31 R HA 0.219 4.539 4.340 -0.034 0.000 0.272 31 R C -1.191 175.247 176.300 0.230 0.000 0.995 31 R CA -0.963 55.162 56.100 0.041 0.000 0.917 31 R CB 1.582 31.934 30.300 0.087 0.000 1.217 31 R HN 0.815 nan 8.270 nan 0.000 0.471 32 D N 2.153 122.706 120.400 0.255 0.000 2.352 32 D HA 0.146 4.766 4.640 -0.034 0.000 0.245 32 D C -0.551 175.890 176.300 0.234 0.000 1.224 32 D CA -0.130 54.162 54.000 0.487 0.000 0.879 32 D CB 0.978 42.032 40.800 0.422 0.000 1.057 32 D HN 0.078 nan 8.370 nan 0.000 0.491 33 V N 5.262 125.280 119.914 0.173 0.000 2.546 33 V HA 0.237 4.337 4.120 -0.034 0.000 0.284 33 V C 1.134 177.144 176.094 -0.140 0.000 1.050 33 V CA -0.247 61.982 62.300 -0.118 0.000 0.981 33 V CB 1.581 33.124 31.823 -0.467 0.000 0.990 33 V HN 0.542 nan 8.190 nan 0.000 0.474 34 R N 2.003 122.439 120.500 -0.107 0.000 2.196 34 R HA 0.191 4.511 4.340 -0.034 0.000 0.186 34 R C 1.204 177.556 176.300 0.086 0.000 1.163 34 R CA 0.149 56.292 56.100 0.072 0.000 1.146 34 R CB -0.228 30.104 30.300 0.053 0.000 1.113 34 R HN 0.681 nan 8.270 nan 0.000 0.513 35 D N 0.646 121.055 120.400 0.014 0.000 2.360 35 D HA -0.022 4.597 4.640 -0.034 0.000 0.210 35 D C 0.104 176.409 176.300 0.009 0.000 1.047 35 D CA 0.412 54.442 54.000 0.051 0.000 0.854 35 D CB 0.469 41.304 40.800 0.057 0.000 0.936 35 D HN 0.185 nan 8.370 nan 0.000 0.514 36 E N 0.017 120.146 120.200 -0.118 0.000 2.437 36 E HA 0.039 4.368 4.350 -0.034 0.000 0.195 36 E C -0.252 176.299 176.600 -0.081 0.000 1.029 36 E CA -0.485 55.860 56.400 -0.091 0.000 0.948 36 E CB -0.767 28.871 29.700 -0.103 0.000 1.082 36 E HN 0.165 nan 8.360 nan 0.000 0.456 37 F N 1.264 121.242 119.950 0.046 0.000 2.518 37 F HA 0.134 4.640 4.527 -0.035 0.000 0.359 37 F C 1.106 176.935 175.800 0.049 0.000 1.118 37 F CA -0.154 57.873 58.000 0.045 0.000 1.287 37 F CB 0.441 39.455 39.000 0.024 0.000 1.132 37 F HN -0.076 nan 8.300 nan 0.000 0.587 38 L N 5.432 126.824 121.223 0.282 0.000 2.360 38 L HA 0.283 4.602 4.340 -0.034 0.000 0.271 38 L C -1.168 175.807 176.870 0.176 0.000 1.057 38 L CA -1.744 53.215 54.840 0.199 0.000 0.803 38 L CB 1.399 43.584 42.059 0.211 0.000 1.207 38 L HN 0.419 nan 8.230 nan 0.000 0.445 39 P HA -0.115 nan 4.420 nan 0.000 0.218 39 P C -0.041 177.313 177.300 0.091 0.000 1.149 39 P CA 0.798 63.946 63.100 0.081 0.000 0.817 39 P CB 0.200 31.933 31.700 0.055 0.000 0.785 40 E N 2.524 122.813 120.200 0.147 0.000 2.502 40 E HA 0.057 4.386 4.350 -0.034 0.000 0.261 40 E C -1.911 174.788 176.600 0.165 0.000 0.974 40 E CA -1.082 55.424 56.400 0.176 0.000 0.936 40 E CB -0.603 29.245 29.700 0.246 0.000 0.926 40 E HN 0.383 nan 8.360 nan 0.000 0.459 41 P HA 0.120 nan 4.420 nan 0.000 0.284 41 P C -0.838 176.469 177.300 0.012 0.000 1.253 41 P CA -0.652 62.453 63.100 0.009 0.000 0.800 41 P CB 0.767 32.464 31.700 -0.006 0.000 0.961 42 L N 2.317 123.451 121.223 -0.149 0.000 2.499 42 L HA 0.055 4.374 4.340 -0.034 0.000 0.273 42 L C 1.511 178.356 176.870 -0.041 0.000 1.195 42 L CA 0.815 55.548 54.840 -0.179 0.000 0.882 42 L CB -0.558 41.318 42.059 -0.305 0.000 1.133 42 L HN 0.476 nan 8.230 nan 0.000 0.483 43 S N 2.083 117.807 115.700 0.040 0.000 2.579 43 S HA 0.104 4.554 4.470 -0.034 0.000 0.275 43 S C 1.004 175.596 174.600 -0.014 0.000 1.345 43 S CA -0.587 57.631 58.200 0.030 0.000 1.031 43 S CB 0.763 63.999 63.200 0.060 0.000 0.892 43 S HN 0.612 nan 8.310 nan 0.000 0.529 44 E N 1.563 121.751 120.200 -0.020 0.000 2.118 44 E HA -0.163 4.167 4.350 -0.034 0.000 0.195 44 E C 1.869 178.446 176.600 -0.037 0.000 0.992 44 E CA 1.452 57.829 56.400 -0.038 0.000 0.804 44 E CB -0.337 29.344 29.700 -0.032 0.000 0.741 44 E HN 0.849 nan 8.360 nan 0.000 0.458 45 E N 0.313 120.501 120.200 -0.018 0.000 2.118 45 E HA -0.191 4.138 4.350 -0.034 0.000 0.195 45 E C 2.111 178.699 176.600 -0.021 0.000 0.992 45 E CA 0.605 56.995 56.400 -0.016 0.000 0.804 45 E CB -0.090 29.609 29.700 -0.001 0.000 0.741 45 E HN 0.053 nan 8.360 nan 0.000 0.458 46 L N 1.106 122.321 121.223 -0.013 0.000 2.005 46 L HA -0.149 4.170 4.340 -0.034 0.000 0.207 46 L C 2.051 178.881 176.870 -0.067 0.000 1.072 46 L CA 1.506 56.336 54.840 -0.017 0.000 0.744 46 L CB -0.414 41.652 42.059 0.010 0.000 0.895 46 L HN 0.099 nan 8.230 nan 0.000 0.433 47 I N -0.026 120.486 120.570 -0.095 0.000 2.151 47 I HA -0.385 3.764 4.170 -0.034 0.000 0.243 47 I C 2.623 178.651 176.117 -0.149 0.000 1.080 47 I CA 1.466 62.683 61.300 -0.139 0.000 1.339 47 I CB -0.760 37.155 38.000 -0.142 0.000 1.039 47 I HN 0.422 nan 8.210 nan 0.000 0.409 48 A N 0.759 123.509 122.820 -0.116 0.000 1.917 48 A HA -0.238 4.062 4.320 -0.034 0.000 0.219 48 A C 2.402 179.920 177.584 -0.110 0.000 1.182 48 A CA 1.654 53.621 52.037 -0.116 0.000 0.633 48 A CB -0.605 18.349 19.000 -0.076 0.000 0.819 48 A HN 0.354 nan 8.150 nan 0.000 0.448 49 R N -0.569 119.883 120.500 -0.081 0.000 2.070 49 R HA -0.079 4.241 4.340 -0.034 0.000 0.233 49 R C 2.148 178.394 176.300 -0.089 0.000 1.137 49 R CA 1.542 57.605 56.100 -0.062 0.000 0.945 49 R CB -0.694 29.586 30.300 -0.033 0.000 0.845 49 R HN 0.534 nan 8.270 nan 0.000 0.430 50 L N 0.870 122.024 121.223 -0.116 0.000 2.042 50 L HA -0.205 4.114 4.340 -0.034 0.000 0.210 50 L C 2.520 179.249 176.870 -0.235 0.000 1.076 50 L CA 1.336 56.089 54.840 -0.146 0.000 0.749 50 L CB -0.581 41.383 42.059 -0.158 0.000 0.893 50 L HN 0.225 nan 8.230 nan 0.000 0.432 51 L N -0.471 120.559 121.223 -0.322 0.000 2.141 51 L HA -0.098 4.221 4.340 -0.034 0.000 0.209 51 L C 2.661 179.323 176.870 -0.347 0.000 1.094 51 L CA 1.154 55.671 54.840 -0.538 0.000 0.763 51 L CB -1.084 40.628 42.059 -0.579 0.000 0.908 51 L HN 0.319 nan 8.230 nan 0.000 0.437 52 G N -0.303 108.390 108.800 -0.179 0.000 2.422 52 G HA2 -0.179 3.761 3.960 -0.034 0.000 0.218 52 G HA3 -0.179 3.761 3.960 -0.034 0.000 0.218 52 G C 1.789 176.676 174.900 -0.021 0.000 1.140 52 G CA 0.762 45.832 45.100 -0.050 0.000 0.775 52 G HN 0.446 nan 8.290 nan 0.000 0.545 53 A N 1.279 124.059 122.820 -0.067 0.000 1.873 53 A HA 0.313 4.613 4.320 -0.034 0.000 0.215 53 A C 2.821 180.361 177.584 -0.072 0.000 1.186 53 A CA 2.149 54.161 52.037 -0.042 0.000 0.616 53 A CB -0.836 18.141 19.000 -0.039 0.000 0.823 53 A HN 0.733 nan 8.150 nan 0.000 0.442 54 A N -1.156 121.570 122.820 -0.157 0.000 1.933 54 A HA -0.205 4.094 4.320 -0.034 0.000 0.218 54 A C 2.029 179.417 177.584 -0.327 0.000 1.175 54 A CA 2.114 54.011 52.037 -0.233 0.000 0.628 54 A CB -0.856 17.996 19.000 -0.246 0.000 0.814 54 A HN 0.702 nan 8.150 nan 0.000 0.444 55 H N -0.452 118.456 119.070 -0.270 0.000 2.521 55 H HA 0.055 4.590 4.556 -0.035 0.000 0.286 55 H C 1.458 176.895 175.328 0.182 0.000 1.034 55 H CA 1.504 57.543 56.048 -0.014 0.000 1.278 55 H CB -0.099 29.732 29.762 0.116 0.000 1.386 55 H HN 0.551 nan 8.280 nan 0.000 0.567 56 Q N -0.017 119.814 119.800 0.051 0.000 2.217 56 Q HA 0.341 4.660 4.340 -0.034 0.000 0.226 56 Q C -0.275 175.779 176.000 0.089 0.000 0.875 56 Q CA -0.128 55.718 55.803 0.073 0.000 0.974 56 Q CB 0.609 29.387 28.738 0.067 0.000 1.079 56 Q HN 0.418 nan 8.270 nan 0.000 0.463 57 A N 1.558 124.428 122.820 0.084 0.000 2.252 57 A HA 0.598 4.897 4.320 -0.034 0.000 0.305 57 A C -2.162 175.603 177.584 0.301 0.000 1.097 57 A CA -1.251 50.859 52.037 0.122 0.000 0.849 57 A CB 0.168 19.170 19.000 0.003 0.000 1.142 57 A HN 0.082 nan 8.150 nan 0.000 0.499 58 P HA 0.426 nan 4.420 nan 0.000 0.289 58 P C -0.708 176.824 177.300 0.386 0.000 1.299 58 P CA -0.104 63.164 63.100 0.280 0.000 0.766 58 P CB 0.953 32.760 31.700 0.177 0.000 1.226 59 S N -2.253 113.626 115.700 0.298 0.000 2.581 59 S HA 0.124 4.573 4.470 -0.034 0.000 0.306 59 S C -0.710 173.982 174.600 0.153 0.000 1.080 59 S CA -0.980 57.349 58.200 0.216 0.000 0.925 59 S CB 0.104 63.340 63.200 0.060 0.000 1.128 59 S HN 0.374 nan 8.310 nan 0.000 0.451 60 V N 4.130 124.112 119.914 0.113 0.000 2.625 60 V HA 0.394 4.494 4.120 -0.034 0.000 0.305 60 V C 1.651 177.784 176.094 0.065 0.000 1.055 60 V CA 2.430 64.780 62.300 0.083 0.000 1.209 60 V CB -0.006 31.851 31.823 0.056 0.000 0.877 60 V HN 2.576 nan 8.190 nan 0.000 0.489 61 G N 5.920 114.769 108.800 0.081 0.000 2.187 61 G HA2 -0.321 3.618 3.960 -0.034 0.000 0.261 61 G HA3 -0.321 3.618 3.960 -0.034 0.000 0.261 61 G C 0.410 175.406 174.900 0.160 0.000 1.000 61 G CA 0.447 45.598 45.100 0.084 0.000 0.718 61 G HN 2.180 nan 8.290 nan 0.000 0.519 62 F N -1.117 118.813 119.950 -0.033 0.000 3.004 62 F HA -0.311 4.196 4.527 -0.034 0.000 0.264 62 F C 1.684 177.424 175.800 -0.100 0.000 0.979 62 F CA 1.633 59.603 58.000 -0.051 0.000 0.896 62 F CB -1.254 37.730 39.000 -0.025 0.000 0.813 62 F HN 0.665 nan 8.300 nan 0.000 0.804 63 M N -0.596 118.921 119.600 -0.137 0.000 2.476 63 M HA 0.126 4.586 4.480 -0.034 0.000 0.262 63 M C 0.836 176.859 176.300 -0.462 0.000 1.111 63 M CA 1.460 56.608 55.300 -0.254 0.000 1.127 63 M CB -0.096 32.403 32.600 -0.169 0.000 1.376 63 M HN 0.360 nan 8.290 nan 0.000 0.465 64 Q N 1.845 121.252 119.800 -0.655 0.000 2.447 64 Q HA -0.128 4.192 4.340 -0.034 0.000 0.348 64 Q C -1.790 173.554 176.000 -1.094 0.000 1.421 64 Q CA 0.190 55.252 55.803 -1.234 0.000 0.978 64 Q CB -1.380 26.825 28.738 -0.887 0.000 1.191 64 Q HN 0.502 nan 8.270 nan 0.000 0.371 65 P HA -0.137 nan 4.420 nan 0.000 0.239 65 P C -0.147 176.986 177.300 -0.279 0.000 1.184 65 P CA 0.829 63.688 63.100 -0.402 0.000 0.760 65 P CB -0.095 31.484 31.700 -0.201 0.000 0.884 66 W N 1.275 122.518 121.300 -0.095 0.000 2.183 66 W HA 0.556 5.197 4.660 -0.032 0.000 0.348 66 W C -0.574 175.765 176.519 -0.300 0.000 1.257 66 W CA -0.762 56.428 57.345 -0.260 0.000 1.324 66 W CB -0.668 28.542 29.460 -0.416 0.000 1.144 66 W HN -0.240 nan 8.180 nan 0.000 0.622 67 N N 0.234 118.827 118.700 -0.178 0.000 2.331 67 N HA 0.547 5.267 4.740 -0.034 0.000 0.280 67 N C -2.027 173.232 175.510 -0.418 0.000 1.155 67 N CA -0.693 52.271 53.050 -0.143 0.000 0.822 67 N CB 1.737 40.193 38.487 -0.051 0.000 1.619 67 N HN 0.313 nan 8.380 nan 0.000 0.476 68 F N 0.451 120.400 119.950 -0.001 0.000 2.493 68 F HA 0.529 5.037 4.527 -0.033 0.000 0.329 68 F C -0.327 175.410 175.800 -0.105 0.000 1.126 68 F CA -0.992 56.956 58.000 -0.086 0.000 0.937 68 F CB 1.498 40.426 39.000 -0.121 0.000 1.146 68 F HN 0.020 nan 8.300 nan 0.000 0.442 69 V N 5.201 125.113 119.914 -0.002 0.000 2.311 69 V HA 0.302 4.402 4.120 -0.034 0.000 0.275 69 V C 0.005 176.021 176.094 -0.129 0.000 1.022 69 V CA -0.717 61.549 62.300 -0.056 0.000 0.830 69 V CB 1.053 32.833 31.823 -0.072 0.000 1.012 69 V HN 0.560 nan 8.190 nan 0.000 0.452 70 L N 5.387 126.549 121.223 -0.102 0.000 2.367 70 L HA 0.424 4.744 4.340 -0.034 0.000 0.275 70 L C -0.277 176.510 176.870 -0.138 0.000 1.129 70 L CA -0.260 54.492 54.840 -0.147 0.000 0.839 70 L CB 1.013 43.002 42.059 -0.116 0.000 1.133 70 L HN 0.332 nan 8.230 nan 0.000 0.453 71 V N 4.880 124.685 119.914 -0.182 0.000 2.325 71 V HA 0.286 4.385 4.120 -0.034 0.000 0.280 71 V C 0.546 176.595 176.094 -0.075 0.000 1.016 71 V CA -0.403 61.838 62.300 -0.098 0.000 0.818 71 V CB 1.161 32.945 31.823 -0.065 0.000 1.019 71 V HN 0.749 nan 8.190 nan 0.000 0.434 72 R N 1.658 122.127 120.500 -0.051 0.000 2.307 72 R HA 0.263 4.582 4.340 -0.034 0.000 0.200 72 R C 0.505 176.793 176.300 -0.020 0.000 0.893 72 R CA -0.024 56.046 56.100 -0.049 0.000 1.042 72 R CB 0.478 30.745 30.300 -0.055 0.000 1.059 72 R HN 0.619 nan 8.270 nan 0.000 0.530 73 Q N 0.973 120.773 119.800 0.000 0.000 2.299 73 Q HA 0.053 4.373 4.340 -0.034 0.000 0.246 73 Q C -0.091 175.924 176.000 0.024 0.000 0.935 73 Q CA -0.440 55.369 55.803 0.010 0.000 0.887 73 Q CB 1.182 29.927 28.738 0.012 0.000 1.223 73 Q HN 0.007 nan 8.270 nan 0.000 0.439 74 D N 1.617 122.025 120.400 0.014 0.000 2.097 74 D HA -0.216 4.403 4.640 -0.034 0.000 0.195 74 D C 1.490 177.809 176.300 0.033 0.000 0.989 74 D CA 1.303 55.313 54.000 0.017 0.000 0.827 74 D CB 0.068 40.870 40.800 0.003 0.000 0.966 74 D HN 0.693 nan 8.370 nan 0.000 0.456 75 E N 0.066 120.285 120.200 0.030 0.000 2.130 75 E HA -0.185 4.144 4.350 -0.034 0.000 0.196 75 E C 1.566 178.197 176.600 0.052 0.000 0.998 75 E CA 1.609 58.031 56.400 0.037 0.000 0.806 75 E CB 0.132 29.848 29.700 0.027 0.000 0.738 75 E HN 0.217 nan 8.360 nan 0.000 0.459 76 T N 0.315 114.905 114.554 0.060 0.000 2.737 76 T HA -0.082 4.247 4.350 -0.034 0.000 0.265 76 T C 1.908 176.675 174.700 0.113 0.000 1.038 76 T CA 1.211 63.363 62.100 0.087 0.000 1.144 76 T CB -0.234 68.700 68.868 0.110 0.000 0.866 76 T HN 0.183 nan 8.240 nan 0.000 0.434 77 R N 0.701 121.275 120.500 0.124 0.000 2.120 77 R HA -0.071 4.248 4.340 -0.034 0.000 0.234 77 R C 2.576 178.963 176.300 0.145 0.000 1.123 77 R CA 1.281 57.469 56.100 0.146 0.000 0.975 77 R CB -0.186 30.181 30.300 0.112 0.000 0.866 77 R HN 0.379 nan 8.270 nan 0.000 0.446 78 E N 1.468 121.741 120.200 0.121 0.000 2.023 78 E HA -0.194 4.136 4.350 -0.034 0.000 0.196 78 E C 1.502 178.221 176.600 0.197 0.000 1.003 78 E CA 1.742 58.244 56.400 0.169 0.000 0.809 78 E CB 0.050 29.814 29.700 0.107 0.000 0.755 78 E HN 0.126 nan 8.360 nan 0.000 0.449 79 K N -0.177 120.285 120.400 0.103 0.000 2.044 79 K HA -0.159 4.141 4.320 -0.034 0.000 0.210 79 K C 2.238 178.839 176.600 0.001 0.000 1.049 79 K CA 1.725 58.040 56.287 0.047 0.000 0.927 79 K CB -0.452 32.056 32.500 0.014 0.000 0.713 79 K HN 0.075 nan 8.250 nan 0.000 0.443 80 V N 0.284 120.173 119.914 -0.042 0.000 2.343 80 V HA -0.233 3.867 4.120 -0.034 0.000 0.247 80 V C 1.984 178.057 176.094 -0.035 0.000 1.051 80 V CA 1.785 63.966 62.300 -0.198 0.000 1.036 80 V CB -0.593 30.927 31.823 -0.504 0.000 0.654 80 V HN 0.485 nan 8.190 nan 0.000 0.451 81 W N 0.896 122.167 121.300 -0.049 0.000 2.321 81 W HA -0.253 4.386 4.660 -0.034 0.000 0.306 81 W C 2.477 179.078 176.519 0.136 0.000 1.217 81 W CA 2.144 59.521 57.345 0.054 0.000 1.257 81 W CB -0.343 29.137 29.460 0.034 0.000 1.145 81 W HN 0.248 nan 8.180 nan 0.000 0.509 82 Q N -0.390 119.356 119.800 -0.091 0.000 2.084 82 Q HA -0.178 4.142 4.340 -0.034 0.000 0.202 82 Q C 2.470 178.323 176.000 -0.245 0.000 0.978 82 Q CA 1.866 57.502 55.803 -0.278 0.000 0.844 82 Q CB -0.690 28.006 28.738 -0.070 0.000 0.898 82 Q HN 0.361 nan 8.270 nan 0.000 0.426 83 A N 0.540 123.280 122.820 -0.133 0.000 1.940 83 A HA -0.219 4.081 4.320 -0.034 0.000 0.219 83 A C 1.840 179.397 177.584 -0.044 0.000 1.176 83 A CA 1.310 53.283 52.037 -0.107 0.000 0.631 83 A CB -0.824 18.101 19.000 -0.125 0.000 0.814 83 A HN 0.498 nan 8.150 nan 0.000 0.446 84 F N 0.494 120.374 119.950 -0.117 0.000 2.102 84 F HA -0.204 4.304 4.527 -0.033 0.000 0.298 84 F C 2.471 178.121 175.800 -0.249 0.000 1.105 84 F CA 2.143 60.084 58.000 -0.098 0.000 1.239 84 F CB -0.336 38.581 39.000 -0.139 0.000 0.991 84 F HN 0.206 nan 8.300 nan 0.000 0.474 85 Q N 0.858 120.307 119.800 -0.584 0.000 1.985 85 Q HA -0.249 4.070 4.340 -0.034 0.000 0.207 85 Q C 2.408 178.118 176.000 -0.483 0.000 0.996 85 Q CA 2.372 57.788 55.803 -0.644 0.000 0.851 85 Q CB -0.662 27.663 28.738 -0.688 0.000 0.921 85 Q HN 0.487 nan 8.270 nan 0.000 0.418 86 R N 0.085 120.366 120.500 -0.364 0.000 2.136 86 R HA -0.219 4.101 4.340 -0.034 0.000 0.242 86 R C 2.294 178.421 176.300 -0.288 0.000 1.131 86 R CA 1.747 57.677 56.100 -0.283 0.000 0.937 86 R CB -0.708 29.435 30.300 -0.262 0.000 0.863 86 R HN 0.314 nan 8.270 nan 0.000 0.435 87 A N 1.174 123.811 122.820 -0.305 0.000 1.902 87 A HA -0.240 4.060 4.320 -0.034 0.000 0.217 87 A C 1.960 179.402 177.584 -0.236 0.000 1.181 87 A CA 1.874 53.787 52.037 -0.207 0.000 0.623 87 A CB -0.685 18.283 19.000 -0.054 0.000 0.818 87 A HN 0.372 nan 8.150 nan 0.000 0.443 88 N N 0.026 118.431 118.700 -0.493 0.000 2.166 88 N HA -0.146 4.574 4.740 -0.034 0.000 0.186 88 N C 1.489 176.921 175.510 -0.129 0.000 1.019 88 N CA 1.748 54.539 53.050 -0.432 0.000 0.856 88 N CB -0.276 37.614 38.487 -0.995 0.000 0.993 88 N HN 0.489 nan 8.380 nan 0.000 0.426 89 D N 0.058 120.359 120.400 -0.165 0.000 2.084 89 D HA -0.185 4.435 4.640 -0.034 0.000 0.196 89 D C 1.553 177.836 176.300 -0.029 0.000 0.985 89 D CA 0.922 54.889 54.000 -0.054 0.000 0.826 89 D CB -0.121 40.631 40.800 -0.080 0.000 0.978 89 D HN 0.524 nan 8.370 nan 0.000 0.456 90 E N 0.886 121.047 120.200 -0.066 0.000 2.114 90 E HA -0.244 4.086 4.350 -0.034 0.000 0.199 90 E C 1.938 178.513 176.600 -0.042 0.000 1.008 90 E CA 1.405 57.779 56.400 -0.044 0.000 0.810 90 E CB -0.025 29.656 29.700 -0.032 0.000 0.739 90 E HN 0.170 nan 8.360 nan 0.000 0.456 91 A N 1.376 124.174 122.820 -0.036 0.000 1.855 91 A HA -0.061 4.239 4.320 -0.034 0.000 0.215 91 A C 2.532 180.040 177.584 -0.125 0.000 1.191 91 A CA 2.029 54.026 52.037 -0.067 0.000 0.613 91 A CB -1.093 17.915 19.000 0.014 0.000 0.829 91 A HN 0.467 nan 8.150 nan 0.000 0.442 92 A N -0.397 122.435 122.820 0.020 0.000 1.915 92 A HA -0.248 4.052 4.320 -0.034 0.000 0.220 92 A C 1.740 179.367 177.584 0.072 0.000 1.198 92 A CA 1.993 54.094 52.037 0.106 0.000 0.647 92 A CB -0.617 18.556 19.000 0.289 0.000 0.825 92 A HN 0.428 nan 8.150 nan 0.000 0.456 93 E N -0.532 119.676 120.200 0.014 0.000 2.533 93 E HA -0.056 4.274 4.350 -0.034 0.000 0.203 93 E C 1.300 177.847 176.600 -0.087 0.000 1.101 93 E CA 0.433 56.827 56.400 -0.011 0.000 0.894 93 E CB -0.233 29.456 29.700 -0.018 0.000 0.843 93 E HN 0.692 nan 8.360 nan 0.000 0.552 94 M N -0.741 118.732 119.600 -0.211 0.000 2.428 94 M HA 0.125 4.585 4.480 -0.034 0.000 0.239 94 M C -0.142 175.815 176.300 -0.571 0.000 1.121 94 M CA 0.194 55.252 55.300 -0.403 0.000 1.019 94 M CB 0.278 32.551 32.600 -0.545 0.000 1.485 94 M HN -0.117 nan 8.290 nan 0.000 0.484 95 F N -0.742 119.163 119.950 -0.075 0.000 2.572 95 F HA 0.592 5.098 4.527 -0.034 0.000 0.342 95 F C 0.392 176.191 175.800 -0.002 0.000 1.064 95 F CA -0.951 57.031 58.000 -0.030 0.000 1.008 95 F CB 1.586 40.585 39.000 -0.002 0.000 1.303 95 F HN -0.273 nan 8.300 nan 0.000 0.492 96 S N -0.323 115.521 115.700 0.241 0.000 2.542 96 S HA 0.623 5.073 4.470 -0.034 0.000 0.276 96 S C -0.509 174.157 174.600 0.110 0.000 1.148 96 S CA 0.150 58.429 58.200 0.132 0.000 0.886 96 S CB 1.043 64.287 63.200 0.072 0.000 1.109 96 S HN 1.744 nan 8.310 nan 0.000 0.458 97 G N 4.253 113.103 108.800 0.084 0.000 2.508 97 G HA2 -0.195 3.744 3.960 -0.034 0.000 0.220 97 G HA3 -0.195 3.744 3.960 -0.034 0.000 0.220 97 G C 0.418 175.359 174.900 0.068 0.000 1.287 97 G CA 1.158 46.295 45.100 0.062 0.000 0.916 97 G HN 1.430 nan 8.290 nan 0.000 0.574 98 E N -0.003 120.226 120.200 0.048 0.000 2.153 98 E HA -0.072 4.258 4.350 -0.034 0.000 0.194 98 E C 2.244 178.883 176.600 0.066 0.000 0.988 98 E CA 1.908 58.337 56.400 0.049 0.000 0.811 98 E CB -0.127 29.589 29.700 0.027 0.000 0.746 98 E HN 0.438 nan 8.360 nan 0.000 0.466 99 R N 0.504 121.033 120.500 0.047 0.000 2.105 99 R HA -0.192 4.127 4.340 -0.034 0.000 0.239 99 R C 2.342 178.717 176.300 0.125 0.000 1.135 99 R CA 1.963 58.081 56.100 0.031 0.000 0.967 99 R CB -0.753 29.541 30.300 -0.009 0.000 0.861 99 R HN 0.615 nan 8.270 nan 0.000 0.442 100 Q N 0.016 119.920 119.800 0.173 0.000 2.020 100 Q HA -0.024 4.296 4.340 -0.034 0.000 0.198 100 Q C 1.933 178.055 176.000 0.204 0.000 0.974 100 Q CA 1.541 57.482 55.803 0.231 0.000 0.829 100 Q CB -0.132 28.736 28.738 0.216 0.000 0.894 100 Q HN 0.276 nan 8.270 nan 0.000 0.433 101 A N 0.640 123.546 122.820 0.145 0.000 2.019 101 A HA -0.195 4.104 4.320 -0.034 0.000 0.219 101 A C 1.988 179.643 177.584 0.119 0.000 1.164 101 A CA 1.720 53.827 52.037 0.116 0.000 0.644 101 A CB -0.471 18.580 19.000 0.084 0.000 0.805 101 A HN 0.312 nan 8.150 nan 0.000 0.449 102 K N -0.776 119.714 120.400 0.150 0.000 1.984 102 K HA -0.167 4.133 4.320 -0.034 0.000 0.209 102 K C 1.781 178.477 176.600 0.159 0.000 1.046 102 K CA 1.883 58.277 56.287 0.179 0.000 0.934 102 K CB -0.859 31.798 32.500 0.262 0.000 0.717 102 K HN 0.435 nan 8.250 nan 0.000 0.438 103 Y N 1.443 121.772 120.300 0.048 0.000 2.053 103 Y HA -0.229 4.301 4.550 -0.034 0.000 0.277 103 Y C 1.627 177.462 175.900 -0.108 0.000 1.159 103 Y CA 2.187 60.165 58.100 -0.203 0.000 1.125 103 Y CB -0.240 38.074 38.460 -0.244 0.000 0.969 103 Y HN 0.055 nan 8.280 nan 0.000 0.492 104 R N 0.073 120.628 120.500 0.092 0.000 2.417 104 R HA -0.108 4.211 4.340 -0.034 0.000 0.220 104 R C 1.768 178.046 176.300 -0.036 0.000 1.128 104 R CA 1.001 57.114 56.100 0.023 0.000 1.048 104 R CB -0.519 29.849 30.300 0.113 0.000 0.835 104 R HN 0.495 nan 8.270 nan 0.000 0.483 105 S N -1.088 114.569 115.700 -0.070 0.000 2.578 105 S HA 0.164 4.613 4.470 -0.034 0.000 0.228 105 S C 0.524 175.065 174.600 -0.098 0.000 1.022 105 S CA -0.542 57.630 58.200 -0.046 0.000 0.967 105 S CB 0.446 63.646 63.200 0.000 0.000 0.914 105 S HN 0.049 nan 8.310 nan 0.000 0.515 106 L N 2.804 123.895 121.223 -0.219 0.000 2.313 106 L HA 0.429 4.748 4.340 -0.034 0.000 0.282 106 L C 0.384 177.134 176.870 -0.201 0.000 1.092 106 L CA -0.498 54.188 54.840 -0.257 0.000 0.831 106 L CB 0.581 42.364 42.059 -0.460 0.000 1.159 106 L HN 0.046 nan 8.230 nan 0.000 0.442 107 K N 4.957 125.293 120.400 -0.106 0.000 2.349 107 K HA 0.218 4.517 4.320 -0.034 0.000 0.289 107 K C 0.226 176.785 176.600 -0.068 0.000 1.064 107 K CA 0.056 56.317 56.287 -0.042 0.000 0.947 107 K CB 0.756 33.259 32.500 0.004 0.000 1.007 107 K HN 0.603 nan 8.250 nan 0.000 0.478 108 L N 3.529 124.721 121.223 -0.052 0.000 3.017 108 L HA 0.124 4.443 4.340 -0.034 0.000 0.255 108 L C -0.427 176.362 176.870 -0.134 0.000 1.247 108 L CA -0.287 54.518 54.840 -0.059 0.000 1.038 108 L CB -0.037 42.020 42.059 -0.003 0.000 1.380 108 L HN 0.593 nan 8.230 nan 0.000 0.548 109 E N -1.880 118.236 120.200 -0.140 0.000 2.382 109 E HA 0.443 4.772 4.350 -0.034 0.000 0.280 109 E C -0.312 176.289 176.600 0.003 0.000 1.161 109 E CA -0.414 55.882 56.400 -0.173 0.000 0.905 109 E CB 0.399 29.687 29.700 -0.686 0.000 1.268 109 E HN -0.075 nan 8.360 nan 0.000 0.426 110 G N 0.368 109.229 108.800 0.102 0.000 4.299 110 G HA2 0.259 4.199 3.960 -0.034 0.000 0.290 110 G HA3 0.259 4.199 3.960 -0.034 0.000 0.290 110 G C 0.697 175.608 174.900 0.019 0.000 1.019 110 G CA -0.096 45.101 45.100 0.161 0.000 0.790 110 G HN 0.478 nan 8.290 nan 0.000 0.452 111 I N 0.288 120.880 120.570 0.035 0.000 2.121 111 I HA -0.357 3.793 4.170 -0.034 0.000 0.243 111 I C 2.791 178.926 176.117 0.029 0.000 1.047 111 I CA 1.527 62.880 61.300 0.088 0.000 1.308 111 I CB -0.113 37.973 38.000 0.143 0.000 1.015 111 I HN 0.157 nan 8.210 nan 0.000 0.410 112 R N 0.018 120.496 120.500 -0.036 0.000 2.236 112 R HA -0.061 4.259 4.340 -0.034 0.000 0.208 112 R C 2.222 178.467 176.300 -0.092 0.000 1.036 112 R CA 0.618 56.655 56.100 -0.105 0.000 1.001 112 R CB -0.017 30.110 30.300 -0.288 0.000 0.896 112 R HN 0.373 nan 8.270 nan 0.000 0.464 113 K N 0.457 120.817 120.400 -0.066 0.000 2.168 113 K HA 0.166 4.465 4.320 -0.034 0.000 0.201 113 K C 0.327 176.885 176.600 -0.069 0.000 1.049 113 K CA 0.280 56.555 56.287 -0.022 0.000 0.974 113 K CB 0.351 32.900 32.500 0.081 0.000 0.792 113 K HN 0.045 nan 8.250 nan 0.000 0.463 114 A N 2.722 125.386 122.820 -0.260 0.000 2.520 114 A HA 0.091 4.391 4.320 -0.034 0.000 0.245 114 A C -1.741 175.684 177.584 -0.265 0.000 1.072 114 A CA -1.000 50.725 52.037 -0.520 0.000 0.761 114 A CB 0.068 18.405 19.000 -1.105 0.000 1.004 114 A HN 0.207 nan 8.150 nan 0.000 0.499 115 P HA 0.012 nan 4.420 nan 0.000 0.226 115 P C -0.030 177.180 177.300 -0.148 0.000 1.153 115 P CA 0.762 63.786 63.100 -0.125 0.000 0.777 115 P CB 0.058 31.709 31.700 -0.081 0.000 0.794 116 L N -1.480 119.613 121.223 -0.218 0.000 2.422 116 L HA 0.626 4.946 4.340 -0.034 0.000 0.264 116 L C -1.089 175.617 176.870 -0.275 0.000 0.984 116 L CA -0.646 54.063 54.840 -0.218 0.000 0.819 116 L CB 2.500 44.422 42.059 -0.228 0.000 1.330 116 L HN -0.386 nan 8.230 nan 0.000 0.410 117 S N 3.912 119.444 115.700 -0.281 0.000 2.542 117 S HA 0.788 5.238 4.470 -0.034 0.000 0.293 117 S C -1.061 173.194 174.600 -0.575 0.000 1.089 117 S CA -0.490 57.445 58.200 -0.441 0.000 0.961 117 S CB 1.307 64.308 63.200 -0.333 0.000 1.062 117 S HN 0.524 nan 8.310 nan 0.000 0.483 118 I N 1.940 122.074 120.570 -0.727 0.000 2.447 118 I HA 0.346 4.496 4.170 -0.034 0.000 0.287 118 I C -0.702 174.982 176.117 -0.722 0.000 1.023 118 I CA -0.486 60.472 61.300 -0.569 0.000 1.083 118 I CB 1.670 39.463 38.000 -0.346 0.000 1.245 118 I HN 0.549 nan 8.210 nan 0.000 0.434 119 C N 8.024 126.969 119.300 -0.592 0.000 2.223 119 C HA 0.499 4.939 4.460 -0.034 0.000 0.324 119 C C 0.228 175.078 174.990 -0.233 0.000 1.196 119 C CA -0.333 58.433 59.018 -0.420 0.000 1.628 119 C CB -0.327 27.259 27.740 -0.256 0.000 2.229 119 C HN 0.504 nan 8.230 nan 0.000 0.486 120 V N 7.554 127.326 119.914 -0.238 0.000 2.408 120 V HA 0.417 4.517 4.120 -0.034 0.000 0.267 120 V C 0.889 176.876 176.094 -0.179 0.000 1.047 120 V CA 0.128 62.269 62.300 -0.264 0.000 0.937 120 V CB 1.254 32.910 31.823 -0.278 0.000 0.999 120 V HN 0.976 nan 8.190 nan 0.000 0.472 121 T N 1.467 115.911 114.554 -0.184 0.000 2.949 121 T HA 0.563 4.892 4.350 -0.034 0.000 0.287 121 T C -0.522 174.154 174.700 -0.041 0.000 1.034 121 T CA -0.795 61.258 62.100 -0.079 0.000 1.018 121 T CB 1.832 70.657 68.868 -0.072 0.000 1.135 121 T HN 0.641 nan 8.240 nan 0.000 0.532 122 C N 2.541 121.844 119.300 0.005 0.000 2.407 122 C HA 0.448 4.888 4.460 -0.034 0.000 0.328 122 C C -0.338 174.665 174.990 0.022 0.000 1.137 122 C CA -0.733 58.301 59.018 0.027 0.000 1.390 122 C CB -0.510 27.271 27.740 0.069 0.000 1.989 122 C HN 0.998 nan 8.230 nan 0.000 0.432 123 D N 4.265 124.672 120.400 0.012 0.000 2.348 123 D HA 0.093 4.713 4.640 -0.034 0.000 0.259 123 D C 1.278 177.606 176.300 0.045 0.000 1.296 123 D CA -0.005 54.038 54.000 0.071 0.000 0.931 123 D CB 0.778 41.614 40.800 0.060 0.000 1.067 123 D HN 0.557 nan 8.370 nan 0.000 0.503 124 R N 1.969 122.512 120.500 0.071 0.000 2.293 124 R HA -0.061 4.259 4.340 -0.034 0.000 0.219 124 R C 1.613 177.913 176.300 -0.001 0.000 1.091 124 R CA 0.827 56.946 56.100 0.031 0.000 1.004 124 R CB -0.782 29.543 30.300 0.041 0.000 0.865 124 R HN 0.519 nan 8.270 nan 0.000 0.469 125 T N -3.705 110.840 114.554 -0.015 0.000 3.003 125 T HA 0.167 4.497 4.350 -0.034 0.000 0.261 125 T C 0.906 175.542 174.700 -0.106 0.000 1.003 125 T CA -0.512 61.541 62.100 -0.079 0.000 0.917 125 T CB 0.587 69.372 68.868 -0.138 0.000 1.084 125 T HN 0.033 nan 8.240 nan 0.000 0.522 126 R N 1.108 121.548 120.500 -0.099 0.000 2.679 126 R HA 0.407 4.727 4.340 -0.034 0.000 0.268 126 R C 1.081 177.314 176.300 -0.112 0.000 1.044 126 R CA 1.472 57.502 56.100 -0.116 0.000 1.105 126 R CB -0.326 29.899 30.300 -0.125 0.000 0.989 126 R HN 0.507 nan 8.270 nan 0.000 0.447 127 G N 1.553 110.287 108.800 -0.110 0.000 2.138 127 G HA2 -0.016 3.924 3.960 -0.034 0.000 0.193 127 G HA3 -0.016 3.924 3.960 -0.034 0.000 0.193 127 G C 0.454 175.310 174.900 -0.073 0.000 0.998 127 G CA -0.198 44.844 45.100 -0.095 0.000 0.668 127 G HN 1.431 nan 8.290 nan 0.000 0.516 128 G N -1.049 107.706 108.800 -0.074 0.000 2.681 128 G HA2 0.301 4.240 3.960 -0.034 0.000 0.220 128 G HA3 0.301 4.240 3.960 -0.034 0.000 0.220 128 G C 1.186 176.050 174.900 -0.060 0.000 1.353 128 G CA 1.217 46.280 45.100 -0.062 0.000 0.872 128 G HN 1.864 nan 8.290 nan 0.000 0.557 129 A N -1.268 121.522 122.820 -0.051 0.000 1.873 129 A HA 0.455 4.754 4.320 -0.034 0.000 0.215 129 A C 1.274 178.829 177.584 -0.048 0.000 1.186 129 A CA 2.599 54.608 52.037 -0.048 0.000 0.616 129 A CB -0.131 18.846 19.000 -0.039 0.000 0.823 129 A HN 1.812 nan 8.150 nan 0.000 0.442 130 V N 0.175 120.062 119.914 -0.044 0.000 2.419 130 V HA 0.381 4.481 4.120 -0.034 0.000 0.287 130 V C -0.219 175.849 176.094 -0.043 0.000 1.017 130 V CA -0.610 61.662 62.300 -0.047 0.000 0.844 130 V CB 1.162 32.959 31.823 -0.043 0.000 1.011 130 V HN 0.214 nan 8.190 nan 0.000 0.429 131 V N 5.998 125.884 119.914 -0.047 0.000 3.083 131 V HA 0.465 4.564 4.120 -0.034 0.000 0.306 131 V C 0.200 176.278 176.094 -0.027 0.000 1.077 131 V CA -0.372 61.905 62.300 -0.038 0.000 1.073 131 V CB 1.853 33.649 31.823 -0.046 0.000 1.081 131 V HN 0.773 nan 8.190 nan 0.000 0.474 132 L N 4.823 126.041 121.223 -0.007 0.000 2.397 132 L HA 0.521 4.841 4.340 -0.034 0.000 0.271 132 L C 1.229 178.109 176.870 0.016 0.000 1.148 132 L CA 0.953 55.799 54.840 0.010 0.000 0.825 132 L CB 0.770 42.845 42.059 0.027 0.000 1.117 132 L HN 1.054 nan 8.230 nan 0.000 0.456 133 G N 3.314 112.131 108.800 0.027 0.000 2.179 133 G HA2 -0.318 3.621 3.960 -0.034 0.000 0.260 133 G HA3 -0.318 3.621 3.960 -0.034 0.000 0.260 133 G C 0.234 175.146 174.900 0.020 0.000 0.977 133 G CA 0.602 45.728 45.100 0.043 0.000 0.641 133 G HN 0.725 nan 8.290 nan 0.000 0.533 134 R N -1.046 119.436 120.500 -0.030 0.000 2.873 134 R HA 0.735 5.055 4.340 -0.034 0.000 0.264 134 R C 1.052 177.240 176.300 -0.187 0.000 1.026 134 R CA 0.496 56.547 56.100 -0.080 0.000 1.002 134 R CB 1.322 31.579 30.300 -0.072 0.000 1.174 134 R HN 0.340 nan 8.270 nan 0.000 0.488 135 T N -0.288 114.132 114.554 -0.222 0.000 5.787 135 T HA -0.106 4.223 4.350 -0.034 0.000 0.272 135 T C 0.140 174.636 174.700 -0.340 0.000 2.200 135 T CA 0.354 62.260 62.100 -0.322 0.000 3.767 135 T CB -1.099 67.486 68.868 -0.472 0.000 0.548 135 T HN 0.731 nan 8.240 nan 0.000 0.492 136 H N 2.057 121.115 119.070 -0.019 0.000 2.660 136 H HA 0.564 5.099 4.556 -0.034 0.000 0.310 136 H C 0.642 175.954 175.328 -0.026 0.000 1.080 136 H CA 0.204 56.242 56.048 -0.016 0.000 1.145 136 H CB -0.185 29.573 29.762 -0.005 0.000 1.432 136 H HN 0.358 nan 8.280 nan 0.000 0.542 137 N N 0.386 119.078 118.700 -0.013 0.000 7.938 137 N HA -0.068 4.652 4.740 -0.034 0.000 0.079 137 N C -2.659 172.788 175.510 -0.105 0.000 0.848 137 N CA -0.305 52.710 53.050 -0.058 0.000 1.299 137 N CB 1.040 39.489 38.487 -0.063 0.000 1.187 137 N HN 0.045 nan 8.380 nan 0.000 1.404 138 P HA -0.017 nan 4.420 nan 0.000 0.245 138 P C 0.639 177.863 177.300 -0.126 0.000 1.206 138 P CA 0.758 63.798 63.100 -0.100 0.000 0.781 138 P CB 0.288 31.946 31.700 -0.071 0.000 0.994 139 Q N -1.847 117.826 119.800 -0.212 0.000 2.360 139 Q HA 0.151 4.471 4.340 -0.034 0.000 0.202 139 Q C 1.582 177.293 176.000 -0.481 0.000 0.915 139 Q CA -0.087 55.536 55.803 -0.300 0.000 0.943 139 Q CB -0.275 28.259 28.738 -0.340 0.000 1.064 139 Q HN 0.007 nan 8.270 nan 0.000 0.511 140 M N 2.702 122.080 119.600 -0.370 0.000 2.202 140 M HA -0.157 4.302 4.480 -0.034 0.000 0.262 140 M C 1.551 177.845 176.300 -0.010 0.000 1.063 140 M CA 1.667 56.838 55.300 -0.215 0.000 1.097 140 M CB -0.852 31.704 32.600 -0.073 0.000 1.382 140 M HN 0.451 nan 8.290 nan 0.000 0.413 141 D N 0.596 120.979 120.400 -0.028 0.000 2.092 141 D HA -0.198 4.422 4.640 -0.034 0.000 0.193 141 D C 2.110 178.473 176.300 0.105 0.000 0.994 141 D CA 1.452 55.465 54.000 0.021 0.000 0.828 141 D CB -1.026 39.764 40.800 -0.017 0.000 0.963 141 D HN 0.371 nan 8.370 nan 0.000 0.450 142 L N -0.671 120.619 121.223 0.112 0.000 1.989 142 L HA -0.234 4.086 4.340 -0.034 0.000 0.211 142 L C 2.933 180.017 176.870 0.357 0.000 1.071 142 L CA 1.398 56.367 54.840 0.216 0.000 0.749 142 L CB -0.905 41.288 42.059 0.224 0.000 0.890 142 L HN -0.038 nan 8.230 nan 0.000 0.431 143 Y N 0.608 120.992 120.300 0.139 0.000 2.102 143 Y HA -0.317 4.212 4.550 -0.034 0.000 0.280 143 Y C 3.012 179.023 175.900 0.185 0.000 1.178 143 Y CA 1.156 59.348 58.100 0.154 0.000 1.146 143 Y CB -1.295 37.240 38.460 0.124 0.000 0.968 143 Y HN 0.159 nan 8.280 nan 0.000 0.504 144 S N -0.500 115.418 115.700 0.364 0.000 2.359 144 S HA -0.244 4.205 4.470 -0.034 0.000 0.222 144 S C 2.096 176.957 174.600 0.435 0.000 1.038 144 S CA 2.137 60.551 58.200 0.356 0.000 1.051 144 S CB -0.848 62.523 63.200 0.284 0.000 0.944 144 S HN 0.583 nan 8.310 nan 0.000 0.433 145 T N 2.354 117.165 114.554 0.427 0.000 2.685 145 T HA -0.148 4.182 4.350 -0.034 0.000 0.268 145 T C 1.899 176.746 174.700 0.246 0.000 1.034 145 T CA 1.569 63.918 62.100 0.416 0.000 1.149 145 T CB -0.787 68.250 68.868 0.282 0.000 0.860 145 T HN 0.216 nan 8.240 nan 0.000 0.449 146 V N 1.122 121.194 119.914 0.264 0.000 2.252 146 V HA -0.269 3.830 4.120 -0.034 0.000 0.249 146 V C 2.925 179.142 176.094 0.205 0.000 1.056 146 V CA 1.726 64.181 62.300 0.258 0.000 1.022 146 V CB -1.110 30.882 31.823 0.283 0.000 0.641 146 V HN 0.635 nan 8.190 nan 0.000 0.445 147 C N 0.261 119.678 119.300 0.195 0.000 2.391 147 C HA -0.211 4.229 4.460 -0.034 0.000 0.276 147 C C 3.114 178.149 174.990 0.075 0.000 1.217 147 C CA 0.933 60.040 59.018 0.149 0.000 1.766 147 C CB -1.548 26.296 27.740 0.173 0.000 2.046 147 C HN 0.666 nan 8.230 nan 0.000 0.475 148 A N 0.241 123.056 122.820 -0.009 0.000 1.883 148 A HA -0.142 4.158 4.320 -0.034 0.000 0.217 148 A C 2.304 179.847 177.584 -0.068 0.000 1.186 148 A CA 2.430 54.336 52.037 -0.217 0.000 0.624 148 A CB -0.878 17.772 19.000 -0.583 0.000 0.822 148 A HN 0.377 nan 8.150 nan 0.000 0.444 149 V N -0.123 119.785 119.914 -0.010 0.000 2.255 149 V HA -0.329 3.770 4.120 -0.034 0.000 0.247 149 V C 2.774 178.955 176.094 0.145 0.000 1.051 149 V CA 2.514 64.811 62.300 -0.005 0.000 1.018 149 V CB -0.889 30.886 31.823 -0.080 0.000 0.641 149 V HN 0.720 nan 8.190 nan 0.000 0.445 150 Q N 0.636 120.583 119.800 0.244 0.000 2.152 150 Q HA -0.222 4.098 4.340 -0.034 0.000 0.206 150 Q C 1.925 178.054 176.000 0.216 0.000 0.985 150 Q CA 2.173 58.165 55.803 0.316 0.000 0.863 150 Q CB -0.533 28.341 28.738 0.227 0.000 0.904 150 Q HN 0.653 nan 8.270 nan 0.000 0.422 151 N N -0.322 118.445 118.700 0.112 0.000 2.166 151 N HA -0.129 4.591 4.740 -0.034 0.000 0.186 151 N C 1.534 177.083 175.510 0.064 0.000 1.019 151 N CA 1.101 54.189 53.050 0.063 0.000 0.856 151 N CB -0.319 38.172 38.487 0.008 0.000 0.993 151 N HN 0.345 nan 8.380 nan 0.000 0.426 152 L N -0.864 120.386 121.223 0.044 0.000 2.056 152 L HA -0.121 4.199 4.340 -0.034 0.000 0.207 152 L C 2.148 179.082 176.870 0.105 0.000 1.078 152 L CA 1.014 55.856 54.840 0.003 0.000 0.749 152 L CB -0.160 41.850 42.059 -0.080 0.000 0.901 152 L HN 0.270 nan 8.230 nan 0.000 0.433 153 W N -0.108 121.187 121.300 -0.008 0.000 2.335 153 W HA -0.230 4.409 4.660 -0.035 0.000 0.311 153 W C 2.290 178.823 176.519 0.024 0.000 1.213 153 W CA 1.146 58.506 57.345 0.025 0.000 1.274 153 W CB -0.437 29.061 29.460 0.064 0.000 1.148 153 W HN 0.170 nan 8.180 nan 0.000 0.498 154 L N 0.462 121.846 121.223 0.268 0.000 2.027 154 L HA -0.089 4.230 4.340 -0.034 0.000 0.206 154 L C 2.710 179.641 176.870 0.102 0.000 1.074 154 L CA 2.300 57.216 54.840 0.127 0.000 0.745 154 L CB -1.877 40.223 42.059 0.068 0.000 0.898 154 L HN -0.046 nan 8.230 nan 0.000 0.433 155 A N -0.426 122.445 122.820 0.085 0.000 1.865 155 A HA -0.209 4.090 4.320 -0.034 0.000 0.217 155 A C 2.510 180.134 177.584 0.067 0.000 1.191 155 A CA 2.149 54.219 52.037 0.056 0.000 0.623 155 A CB -1.032 17.983 19.000 0.024 0.000 0.826 155 A HN 0.401 nan 8.150 nan 0.000 0.444 156 A N -0.145 122.722 122.820 0.077 0.000 1.927 156 A HA -0.263 4.036 4.320 -0.034 0.000 0.220 156 A C 2.181 179.835 177.584 0.118 0.000 1.185 156 A CA 2.593 54.678 52.037 0.081 0.000 0.639 156 A CB -0.519 18.530 19.000 0.081 0.000 0.820 156 A HN 0.545 nan 8.150 nan 0.000 0.451 157 R N 0.156 120.742 120.500 0.144 0.000 2.083 157 R HA -0.046 4.273 4.340 -0.034 0.000 0.237 157 R C 2.146 178.505 176.300 0.098 0.000 1.137 157 R CA 2.141 58.317 56.100 0.127 0.000 0.951 157 R CB -0.996 29.367 30.300 0.105 0.000 0.851 157 R HN 0.391 nan 8.270 nan 0.000 0.434 158 A N 0.757 123.626 122.820 0.083 0.000 1.978 158 A HA -0.115 4.185 4.320 -0.034 0.000 0.220 158 A C 1.644 179.274 177.584 0.077 0.000 1.170 158 A CA 1.663 53.741 52.037 0.069 0.000 0.636 158 A CB -0.424 18.610 19.000 0.057 0.000 0.810 158 A HN 0.427 nan 8.150 nan 0.000 0.448 159 E N -0.938 119.317 120.200 0.091 0.000 2.502 159 E HA 0.137 4.466 4.350 -0.034 0.000 0.194 159 E C 1.109 177.818 176.600 0.181 0.000 1.062 159 E CA 0.599 57.070 56.400 0.118 0.000 0.867 159 E CB -0.416 29.344 29.700 0.101 0.000 0.888 159 E HN 0.779 nan 8.360 nan 0.000 0.510 160 G N 1.187 110.081 108.800 0.156 0.000 2.221 160 G HA2 -0.266 3.674 3.960 -0.034 0.000 0.265 160 G HA3 -0.266 3.674 3.960 -0.034 0.000 0.265 160 G C 0.118 175.188 174.900 0.285 0.000 1.041 160 G CA 0.387 45.599 45.100 0.186 0.000 0.807 160 G HN 0.158 nan 8.290 nan 0.000 0.502 161 V N 0.590 120.624 119.914 0.200 0.000 2.334 161 V HA 0.714 4.813 4.120 -0.034 0.000 0.281 161 V C 1.123 177.310 176.094 0.155 0.000 1.016 161 V CA -0.181 62.200 62.300 0.135 0.000 0.832 161 V CB 1.441 33.263 31.823 -0.002 0.000 0.999 161 V HN 0.737 nan 8.190 nan 0.000 0.439 162 G N 3.759 112.668 108.800 0.181 0.000 2.483 162 G HA2 0.509 4.448 3.960 -0.034 0.000 0.248 162 G HA3 0.509 4.448 3.960 -0.034 0.000 0.248 162 G C -0.790 174.308 174.900 0.331 0.000 1.248 162 G CA -0.103 45.102 45.100 0.175 0.000 0.838 162 G HN 0.578 nan 8.290 nan 0.000 0.566 163 V N 0.413 120.518 119.914 0.319 0.000 2.888 163 V HA 0.841 4.941 4.120 -0.034 0.000 0.309 163 V C 0.369 176.607 176.094 0.239 0.000 1.114 163 V CA -0.221 62.200 62.300 0.202 0.000 0.940 163 V CB 2.288 34.004 31.823 -0.179 0.000 1.021 163 V HN 1.200 nan 8.190 nan 0.000 0.426 164 G N 1.832 110.736 108.800 0.174 0.000 2.638 164 G HA2 0.550 4.490 3.960 -0.034 0.000 0.302 164 G HA3 0.550 4.490 3.960 -0.034 0.000 0.302 164 G C -2.025 172.913 174.900 0.063 0.000 1.365 164 G CA -0.463 44.770 45.100 0.223 0.000 0.987 164 G HN 0.583 nan 8.290 nan 0.000 0.495 165 W N 3.013 124.258 121.300 -0.093 0.000 2.390 165 W HA 0.614 5.253 4.660 -0.035 0.000 0.312 165 W C -1.265 175.286 176.519 0.053 0.000 1.123 165 W CA -1.061 56.239 57.345 -0.075 0.000 1.202 165 W CB 1.673 31.101 29.460 -0.053 0.000 1.251 165 W HN 0.268 nan 8.180 nan 0.000 0.511 166 V N 6.370 126.640 119.914 0.594 0.000 2.376 166 V HA 0.143 4.243 4.120 -0.034 0.000 0.287 166 V C 0.640 176.878 176.094 0.240 0.000 1.015 166 V CA -0.287 62.190 62.300 0.296 0.000 0.834 166 V CB 1.140 33.043 31.823 0.134 0.000 1.001 166 V HN 0.621 nan 8.190 nan 0.000 0.428 167 S N 3.586 119.304 115.700 0.029 0.000 2.603 167 S HA 0.344 4.793 4.470 -0.034 0.000 0.232 167 S C 0.455 174.803 174.600 -0.420 0.000 1.016 167 S CA -0.105 58.071 58.200 -0.040 0.000 0.976 167 S CB -0.045 63.215 63.200 0.099 0.000 0.921 167 S HN 0.553 nan 8.310 nan 0.000 0.516 168 I N 4.218 124.461 120.570 -0.546 0.000 2.268 168 I HA 0.335 4.485 4.170 -0.034 0.000 0.298 168 I C -0.832 175.042 176.117 -0.405 0.000 1.185 168 I CA -0.228 60.886 61.300 -0.310 0.000 1.548 168 I CB -0.926 37.076 38.000 0.004 0.000 1.492 168 I HN 0.301 nan 8.210 nan 0.000 0.711 169 F N 1.007 121.050 119.950 0.155 0.000 2.829 169 F HA 0.337 4.843 4.527 -0.034 0.000 0.319 169 F C -0.696 175.236 175.800 0.220 0.000 1.153 169 F CA -1.693 56.387 58.000 0.132 0.000 0.912 169 F CB 0.380 39.410 39.000 0.051 0.000 1.292 169 F HN 0.036 nan 8.300 nan 0.000 0.447 170 H N 1.627 120.844 119.070 0.245 0.000 2.864 170 H HA 0.145 4.681 4.556 -0.034 0.000 0.281 170 H C 0.925 176.294 175.328 0.068 0.000 1.093 170 H CA 0.201 56.323 56.048 0.123 0.000 1.453 170 H CB 1.625 31.414 29.762 0.046 0.000 1.462 170 H HN 0.888 nan 8.280 nan 0.000 0.480 171 E N 2.578 122.886 120.200 0.181 0.000 2.086 171 E HA -0.293 4.037 4.350 -0.034 0.000 0.205 171 E C 2.032 178.636 176.600 0.008 0.000 1.027 171 E CA 2.205 58.648 56.400 0.073 0.000 0.830 171 E CB 0.128 29.883 29.700 0.093 0.000 0.751 171 E HN 0.731 nan 8.360 nan 0.000 0.456 172 S N 0.118 115.840 115.700 0.036 0.000 2.387 172 S HA -0.254 4.195 4.470 -0.034 0.000 0.230 172 S C 1.767 176.358 174.600 -0.015 0.000 1.035 172 S CA 1.692 59.900 58.200 0.013 0.000 1.014 172 S CB -0.420 62.798 63.200 0.030 0.000 0.836 172 S HN 0.350 nan 8.310 nan 0.000 0.466 173 E N 0.524 120.715 120.200 -0.015 0.000 2.106 173 E HA -0.010 4.320 4.350 -0.034 0.000 0.192 173 E C 1.967 178.491 176.600 -0.126 0.000 0.984 173 E CA 1.167 57.528 56.400 -0.064 0.000 0.806 173 E CB -0.137 29.522 29.700 -0.070 0.000 0.750 173 E HN 0.508 nan 8.360 nan 0.000 0.458 174 I N 1.076 121.527 120.570 -0.198 0.000 2.406 174 I HA -0.171 3.979 4.170 -0.034 0.000 0.249 174 I C 1.906 177.959 176.117 -0.107 0.000 1.122 174 I CA 1.143 62.289 61.300 -0.256 0.000 1.431 174 I CB -0.624 37.104 38.000 -0.454 0.000 1.087 174 I HN 0.056 nan 8.210 nan 0.000 0.424 175 K N 1.212 121.569 120.400 -0.072 0.000 2.097 175 K HA -0.099 4.201 4.320 -0.034 0.000 0.206 175 K C 2.256 178.836 176.600 -0.033 0.000 1.049 175 K CA 1.438 57.703 56.287 -0.038 0.000 0.933 175 K CB -0.122 32.359 32.500 -0.031 0.000 0.717 175 K HN 0.261 nan 8.250 nan 0.000 0.442 176 A N 1.792 124.589 122.820 -0.038 0.000 1.858 176 A HA -0.159 4.141 4.320 -0.034 0.000 0.216 176 A C 2.142 179.711 177.584 -0.025 0.000 1.190 176 A CA 1.270 53.289 52.037 -0.030 0.000 0.617 176 A CB -0.651 18.331 19.000 -0.031 0.000 0.827 176 A HN 0.155 nan 8.150 nan 0.000 0.443 177 I N -0.310 120.240 120.570 -0.033 0.000 2.087 177 I HA -0.309 3.840 4.170 -0.034 0.000 0.240 177 I C 2.003 178.124 176.117 0.007 0.000 1.054 177 I CA 1.634 62.923 61.300 -0.018 0.000 1.311 177 I CB -0.358 37.622 38.000 -0.033 0.000 1.024 177 I HN 0.268 nan 8.210 nan 0.000 0.402 178 L N 0.337 121.571 121.223 0.018 0.000 2.591 178 L HA 0.209 4.528 4.340 -0.034 0.000 0.228 178 L C 1.294 178.165 176.870 0.002 0.000 1.133 178 L CA 0.340 55.196 54.840 0.027 0.000 0.880 178 L CB -0.467 41.625 42.059 0.055 0.000 1.033 178 L HN 0.529 nan 8.230 nan 0.000 0.450 179 G N 1.738 110.533 108.800 -0.009 0.000 2.295 179 G HA2 -0.288 3.652 3.960 -0.034 0.000 0.287 179 G HA3 -0.288 3.652 3.960 -0.034 0.000 0.287 179 G C 0.095 174.976 174.900 -0.033 0.000 1.055 179 G CA -0.136 44.953 45.100 -0.019 0.000 0.922 179 G HN 0.338 nan 8.290 nan 0.000 0.503 180 I N 2.163 122.709 120.570 -0.039 0.000 2.452 180 I HA 0.182 4.331 4.170 -0.034 0.000 0.287 180 I C -0.448 175.611 176.117 -0.098 0.000 1.079 180 I CA -1.878 59.382 61.300 -0.066 0.000 1.387 180 I CB 0.579 38.548 38.000 -0.053 0.000 1.404 180 I HN 0.090 nan 8.210 nan 0.000 0.522 181 P HA -0.072 nan 4.420 nan 0.000 0.276 181 P C 0.142 177.321 177.300 -0.201 0.000 1.264 181 P CA -0.042 62.942 63.100 -0.193 0.000 0.815 181 P CB 1.022 32.529 31.700 -0.323 0.000 1.121 182 D N -1.201 119.107 120.400 -0.152 0.000 2.137 182 D HA -0.124 4.496 4.640 -0.034 0.000 0.202 182 D C 1.855 178.121 176.300 -0.057 0.000 0.970 182 D CA 1.326 55.282 54.000 -0.073 0.000 0.837 182 D CB -0.391 40.406 40.800 -0.006 0.000 0.981 182 D HN 0.588 nan 8.370 nan 0.000 0.475 183 H N -0.797 118.267 119.070 -0.009 0.000 2.489 183 H HA 0.061 4.597 4.556 -0.034 0.000 0.293 183 H C 0.729 176.050 175.328 -0.012 0.000 1.066 183 H CA 0.250 56.291 56.048 -0.013 0.000 1.305 183 H CB -0.452 29.298 29.762 -0.019 0.000 1.386 183 H HN -0.150 nan 8.280 nan 0.000 0.551 184 V N 0.964 120.730 119.914 -0.246 0.000 2.686 184 V HA 0.167 4.267 4.120 -0.034 0.000 0.295 184 V C 0.287 176.350 176.094 -0.052 0.000 1.057 184 V CA -0.593 61.641 62.300 -0.109 0.000 1.012 184 V CB 1.575 33.287 31.823 -0.186 0.000 1.006 184 V HN 0.571 nan 8.190 nan 0.000 0.477 185 E N 3.017 123.216 120.200 -0.003 0.000 2.288 185 E HA 0.535 4.865 4.350 -0.034 0.000 0.268 185 E C -1.277 175.348 176.600 0.041 0.000 0.885 185 E CA -0.853 55.562 56.400 0.025 0.000 0.767 185 E CB 1.893 31.623 29.700 0.050 0.000 1.220 185 E HN 0.602 nan 8.360 nan 0.000 0.427 186 I N 4.383 124.992 120.570 0.065 0.000 2.416 186 I HA 0.070 4.220 4.170 -0.034 0.000 0.288 186 I C 0.862 177.069 176.117 0.150 0.000 1.051 186 I CA -0.151 61.205 61.300 0.092 0.000 1.375 186 I CB 1.463 39.535 38.000 0.120 0.000 1.407 186 I HN 0.479 nan 8.210 nan 0.000 0.516 187 V N 6.283 126.276 119.914 0.131 0.000 3.085 187 V HA 0.469 4.569 4.120 -0.034 0.000 0.245 187 V C 0.586 176.833 176.094 0.256 0.000 1.114 187 V CA 0.973 63.400 62.300 0.211 0.000 1.108 187 V CB 0.681 32.602 31.823 0.165 0.000 0.798 187 V HN 0.850 nan 8.190 nan 0.000 0.471 188 A N -0.968 121.854 122.820 0.004 0.000 2.594 188 A HA 0.534 4.834 4.320 -0.034 0.000 0.296 188 A C -2.109 175.362 177.584 -0.187 0.000 1.061 188 A CA -0.357 51.501 52.037 -0.298 0.000 0.689 188 A CB 0.927 19.077 19.000 -1.417 0.000 1.280 188 A HN 0.367 nan 8.150 nan 0.000 0.406 189 W N 4.117 125.275 121.300 -0.237 0.000 2.411 189 W HA 0.635 5.276 4.660 -0.033 0.000 0.317 189 W C -2.321 174.055 176.519 -0.239 0.000 1.030 189 W CA -0.646 56.644 57.345 -0.091 0.000 1.239 189 W CB 1.140 30.741 29.460 0.237 0.000 1.304 189 W HN 0.618 nan 8.180 nan 0.000 0.437 190 L N 6.825 127.727 121.223 -0.535 0.000 2.313 190 L HA 0.386 4.706 4.340 -0.034 0.000 0.283 190 L C -0.229 176.403 176.870 -0.397 0.000 1.013 190 L CA -0.674 53.904 54.840 -0.436 0.000 0.816 190 L CB 1.720 43.465 42.059 -0.524 0.000 1.236 190 L HN 0.231 nan 8.230 nan 0.000 0.419 191 C N 4.509 123.697 119.300 -0.187 0.000 2.285 191 C HA 0.643 5.082 4.460 -0.034 0.000 0.335 191 C C 0.171 174.939 174.990 -0.369 0.000 1.267 191 C CA -0.552 58.296 59.018 -0.282 0.000 1.762 191 C CB 0.235 27.828 27.740 -0.245 0.000 2.365 191 C HN 0.446 nan 8.230 nan 0.000 0.527 192 L N 3.049 124.006 121.223 -0.442 0.000 2.333 192 L HA 0.980 5.300 4.340 -0.034 0.000 0.269 192 L C 0.492 177.159 176.870 -0.338 0.000 1.010 192 L CA 0.267 54.944 54.840 -0.270 0.000 0.818 192 L CB 1.555 43.469 42.059 -0.241 0.000 1.306 192 L HN 0.937 nan 8.230 nan 0.000 0.430 193 G N 0.253 109.037 108.800 -0.027 0.000 2.404 193 G HA2 0.385 4.325 3.960 -0.034 0.000 0.298 193 G HA3 0.385 4.325 3.960 -0.034 0.000 0.298 193 G C -1.626 173.372 174.900 0.164 0.000 1.577 193 G CA -0.828 44.286 45.100 0.023 0.000 0.847 193 G HN 0.107 nan 8.290 nan 0.000 0.598 194 F N 0.553 120.599 119.950 0.159 0.000 2.572 194 F HA 0.429 4.934 4.527 -0.036 0.000 0.370 194 F C 1.338 177.204 175.800 0.110 0.000 1.103 194 F CA -0.061 58.005 58.000 0.110 0.000 1.286 194 F CB 1.277 40.314 39.000 0.062 0.000 1.105 194 F HN 0.417 nan 8.300 nan 0.000 0.583 195 V N 0.242 120.319 119.914 0.272 0.000 2.881 195 V HA 0.463 4.563 4.120 -0.034 0.000 0.316 195 V C 0.068 176.215 176.094 0.090 0.000 1.070 195 V CA -0.706 61.665 62.300 0.119 0.000 0.976 195 V CB 2.047 33.884 31.823 0.022 0.000 1.038 195 V HN 0.813 nan 8.190 nan 0.000 0.446 196 D N 1.531 121.952 120.400 0.036 0.000 2.423 196 D HA 0.144 4.763 4.640 -0.034 0.000 0.208 196 D C 0.501 176.792 176.300 -0.016 0.000 1.068 196 D CA 0.115 54.119 54.000 0.008 0.000 0.860 196 D CB 0.728 41.529 40.800 0.002 0.000 0.992 196 D HN 0.836 nan 8.370 nan 0.000 0.504 197 R N -0.407 120.075 120.500 -0.031 0.000 2.692 197 R HA 0.568 4.888 4.340 -0.034 0.000 0.269 197 R C -1.461 174.797 176.300 -0.070 0.000 1.030 197 R CA -0.810 55.255 56.100 -0.059 0.000 0.882 197 R CB 1.013 31.257 30.300 -0.094 0.000 1.250 197 R HN -0.116 nan 8.270 nan 0.000 0.465 198 L N 0.862 122.044 121.223 -0.069 0.000 2.350 198 L HA 0.529 4.848 4.340 -0.034 0.000 0.260 198 L C -1.004 175.831 176.870 -0.057 0.000 1.015 198 L CA -1.374 53.448 54.840 -0.029 0.000 0.821 198 L CB 2.077 44.151 42.059 0.024 0.000 1.370 198 L HN 0.512 nan 8.230 nan 0.000 0.416 199 Y N 0.587 120.877 120.300 -0.018 0.000 2.319 199 Y HA 0.060 4.589 4.550 -0.035 0.000 0.328 199 Y C 1.291 177.185 175.900 -0.009 0.000 1.133 199 Y CA 0.185 58.278 58.100 -0.013 0.000 1.265 199 Y CB 1.097 39.550 38.460 -0.012 0.000 1.218 199 Y HN 0.551 nan 8.280 nan 0.000 0.508 200 Q N 1.618 121.498 119.800 0.135 0.000 2.364 200 Q HA -0.113 4.206 4.340 -0.034 0.000 0.207 200 Q C -0.225 175.819 176.000 0.074 0.000 0.970 200 Q CA 1.117 56.966 55.803 0.077 0.000 0.888 200 Q CB 0.159 28.926 28.738 0.049 0.000 0.951 200 Q HN 0.733 nan 8.270 nan 0.000 0.469 201 E N -0.998 119.262 120.200 0.100 0.000 2.459 201 E HA 0.457 4.787 4.350 -0.034 0.000 0.275 201 E C -2.875 173.742 176.600 0.028 0.000 0.987 201 E CA -2.748 53.682 56.400 0.050 0.000 0.828 201 E CB 0.928 30.651 29.700 0.038 0.000 1.428 201 E HN -0.301 nan 8.360 nan 0.000 0.457 202 P HA -0.058 nan 4.420 nan 0.000 0.265 202 P C -0.048 177.168 177.300 -0.141 0.000 1.187 202 P CA 0.292 63.357 63.100 -0.059 0.000 0.766 202 P CB 0.600 32.276 31.700 -0.041 0.000 0.820 203 E N 2.501 122.530 120.200 -0.284 0.000 2.106 203 E HA -0.130 4.200 4.350 -0.034 0.000 0.192 203 E C 1.404 177.822 176.600 -0.303 0.000 0.984 203 E CA 0.828 56.885 56.400 -0.572 0.000 0.806 203 E CB -0.175 29.055 29.700 -0.783 0.000 0.750 203 E HN 0.410 nan 8.360 nan 0.000 0.458 204 L N 0.143 121.271 121.223 -0.159 0.000 2.275 204 L HA -0.099 4.220 4.340 -0.034 0.000 0.215 204 L C 2.454 179.357 176.870 0.054 0.000 1.119 204 L CA 0.797 55.617 54.840 -0.035 0.000 0.790 204 L CB -0.306 41.764 42.059 0.018 0.000 0.919 204 L HN 0.196 nan 8.230 nan 0.000 0.443 205 A N -0.204 122.617 122.820 0.003 0.000 1.975 205 A HA 0.068 4.368 4.320 -0.034 0.000 0.215 205 A C 2.502 180.091 177.584 0.009 0.000 1.170 205 A CA 1.122 53.172 52.037 0.021 0.000 0.656 205 A CB -0.322 18.682 19.000 0.007 0.000 0.821 205 A HN 0.335 nan 8.150 nan 0.000 0.449 206 A N 0.124 122.926 122.820 -0.030 0.000 1.930 206 A HA -0.057 4.242 4.320 -0.034 0.000 0.217 206 A C 1.788 179.380 177.584 0.014 0.000 1.175 206 A CA 1.338 53.374 52.037 -0.002 0.000 0.627 206 A CB -0.278 18.714 19.000 -0.013 0.000 0.815 206 A HN 0.425 nan 8.150 nan 0.000 0.443 207 K N -0.441 119.955 120.400 -0.005 0.000 2.551 207 K HA 0.228 4.528 4.320 -0.034 0.000 0.204 207 K C 0.813 177.463 176.600 0.083 0.000 1.033 207 K CA 0.346 56.653 56.287 0.033 0.000 1.187 207 K CB -0.326 32.176 32.500 0.004 0.000 0.900 207 K HN 0.548 nan 8.250 nan 0.000 0.499 208 G N 1.586 110.427 108.800 0.068 0.000 2.337 208 G HA2 -0.240 3.699 3.960 -0.034 0.000 0.290 208 G HA3 -0.240 3.699 3.960 -0.034 0.000 0.290 208 G C 0.390 175.342 174.900 0.086 0.000 1.003 208 G CA 0.509 45.644 45.100 0.058 0.000 0.825 208 G HN 0.678 nan 8.290 nan 0.000 0.509 209 W N -0.015 121.258 121.300 -0.046 0.000 2.576 209 W HA 0.307 4.946 4.660 -0.034 0.000 0.275 209 W C 0.800 177.297 176.519 -0.036 0.000 1.241 209 W CA 1.084 58.400 57.345 -0.048 0.000 1.328 209 W CB 0.334 29.758 29.460 -0.060 0.000 1.092 209 W HN 0.343 nan 8.180 nan 0.000 0.586 210 R N 1.277 121.828 120.500 0.084 0.000 2.736 210 R HA 0.068 4.388 4.340 -0.034 0.000 0.250 210 R C -0.797 175.527 176.300 0.041 0.000 1.098 210 R CA -0.451 55.652 56.100 0.004 0.000 0.978 210 R CB 0.902 31.254 30.300 0.086 0.000 1.263 210 R HN -0.192 nan 8.270 nan 0.000 0.460 211 Q N 1.827 121.628 119.800 0.002 0.000 2.169 211 Q HA 0.335 4.655 4.340 -0.034 0.000 0.234 211 Q C -0.530 175.472 176.000 0.003 0.000 0.980 211 Q CA -0.791 55.014 55.803 0.003 0.000 0.941 211 Q CB 1.059 29.791 28.738 -0.010 0.000 1.199 211 Q HN 0.489 nan 8.270 nan 0.000 0.496 212 R N 0.643 121.142 120.500 -0.003 0.000 2.316 212 R HA 0.230 4.549 4.340 -0.034 0.000 0.314 212 R C -0.527 175.764 176.300 -0.015 0.000 1.069 212 R CA 0.074 56.169 56.100 -0.009 0.000 0.959 212 R CB -0.346 29.947 30.300 -0.012 0.000 0.987 212 R HN 0.474 nan 8.270 nan 0.000 0.446 213 L N 6.815 128.027 121.223 -0.019 0.000 2.452 213 L HA 0.312 4.631 4.340 -0.034 0.000 0.267 213 L C -1.443 175.406 176.870 -0.036 0.000 1.188 213 L CA -1.792 53.032 54.840 -0.027 0.000 0.821 213 L CB 0.525 42.566 42.059 -0.030 0.000 1.102 213 L HN 0.646 nan 8.230 nan 0.000 0.470 214 P HA 0.008 nan 4.420 nan 0.000 0.280 214 P C 0.547 177.809 177.300 -0.063 0.000 1.300 214 P CA -0.422 62.652 63.100 -0.044 0.000 0.785 214 P CB 1.266 32.942 31.700 -0.039 0.000 0.874 215 L N 4.881 126.067 121.223 -0.062 0.000 2.137 215 L HA -0.237 4.083 4.340 -0.034 0.000 0.213 215 L C 2.272 179.078 176.870 -0.106 0.000 1.085 215 L CA 2.018 56.810 54.840 -0.081 0.000 0.760 215 L CB -0.913 41.108 42.059 -0.062 0.000 0.893 215 L HN 0.425 nan 8.230 nan 0.000 0.434 216 E N -1.574 118.574 120.200 -0.086 0.000 2.204 216 E HA -0.251 4.079 4.350 -0.034 0.000 0.195 216 E C 1.207 177.732 176.600 -0.125 0.000 0.990 216 E CA 1.508 57.853 56.400 -0.091 0.000 0.821 216 E CB -0.579 29.085 29.700 -0.059 0.000 0.750 216 E HN 0.527 nan 8.360 nan 0.000 0.477 217 D N 0.850 121.172 120.400 -0.130 0.000 2.277 217 D HA 0.034 4.654 4.640 -0.034 0.000 0.208 217 D C 1.941 178.054 176.300 -0.312 0.000 0.962 217 D CA 0.563 54.473 54.000 -0.150 0.000 0.865 217 D CB 0.032 40.775 40.800 -0.096 0.000 0.939 217 D HN 0.264 nan 8.370 nan 0.000 0.510 218 L N -0.052 120.961 121.223 -0.351 0.000 2.529 218 L HA 0.130 4.450 4.340 -0.034 0.000 0.223 218 L C 0.290 176.714 176.870 -0.743 0.000 1.113 218 L CA 0.074 54.595 54.840 -0.530 0.000 0.861 218 L CB 0.342 42.224 42.059 -0.295 0.000 1.012 218 L HN -0.202 nan 8.230 nan 0.000 0.461 219 V N 1.020 120.621 119.914 -0.523 0.000 2.432 219 V HA 0.228 4.327 4.120 -0.034 0.000 0.271 219 V C -0.089 175.784 176.094 -0.368 0.000 1.046 219 V CA -0.154 61.915 62.300 -0.386 0.000 0.945 219 V CB 0.568 32.285 31.823 -0.177 0.000 0.992 219 V HN -0.079 nan 8.190 nan 0.000 0.471 220 F N 2.190 122.062 119.950 -0.130 0.000 2.557 220 F HA 0.658 5.166 4.527 -0.033 0.000 0.336 220 F C 0.523 176.281 175.800 -0.069 0.000 1.058 220 F CA -1.433 56.484 58.000 -0.138 0.000 0.988 220 F CB 1.326 40.198 39.000 -0.214 0.000 1.275 220 F HN 0.339 nan 8.300 nan 0.000 0.488 221 E N 0.986 121.290 120.200 0.173 0.000 2.216 221 E HA 0.244 4.573 4.350 -0.034 0.000 0.260 221 E C -0.097 176.541 176.600 0.063 0.000 0.880 221 E CA -0.277 56.175 56.400 0.087 0.000 0.765 221 E CB 1.907 31.639 29.700 0.054 0.000 1.174 221 E HN 0.536 nan 8.360 nan 0.000 0.417 222 E N 0.424 120.663 120.200 0.065 0.000 5.006 222 E HA -0.233 4.097 4.350 -0.034 0.000 0.214 222 E C 0.435 177.070 176.600 0.059 0.000 0.970 222 E CA 2.071 58.503 56.400 0.053 0.000 1.705 222 E CB -0.981 28.739 29.700 0.033 0.000 1.789 222 E HN 0.734 nan 8.360 nan 0.000 0.384 223 G N -1.283 107.544 108.800 0.045 0.000 2.718 223 G HA2 0.387 4.327 3.960 -0.034 0.000 0.295 223 G HA3 0.387 4.327 3.960 -0.034 0.000 0.295 223 G C -1.295 173.589 174.900 -0.026 0.000 1.421 223 G CA -0.179 44.948 45.100 0.045 0.000 0.902 223 G HN 0.097 nan 8.290 nan 0.000 0.501 224 W N 1.156 122.354 121.300 -0.169 0.000 2.257 224 W HA 0.354 4.993 4.660 -0.034 0.000 0.337 224 W C 1.171 177.277 176.519 -0.688 0.000 1.321 224 W CA 2.122 59.235 57.345 -0.387 0.000 1.267 224 W CB 0.554 29.908 29.460 -0.177 0.000 1.187 224 W HN 1.666 nan 8.180 nan 0.000 0.565 225 G N 2.919 110.429 108.800 -2.151 0.000 2.234 225 G HA2 -0.304 3.635 3.960 -0.034 0.000 0.260 225 G HA3 -0.304 3.635 3.960 -0.034 0.000 0.260 225 G C -0.311 174.106 174.900 -0.806 0.000 0.987 225 G CA 0.265 44.536 45.100 -1.381 0.000 0.625 225 G HN 0.585 nan 8.290 nan 0.000 0.532 226 V N 3.113 122.645 119.914 -0.637 0.000 2.406 226 V HA 0.537 4.636 4.120 -0.034 0.000 0.272 226 V C 1.034 177.110 176.094 -0.030 0.000 1.043 226 V CA -0.730 61.437 62.300 -0.222 0.000 0.915 226 V CB 1.273 33.023 31.823 -0.122 0.000 0.988 226 V HN 0.342 nan 8.190 nan 0.000 0.466 227 R N 0.000 120.523 120.500 0.039 0.000 2.786 227 R HA 0.000 4.320 4.340 -0.034 0.000 0.208 227 R CA 0.000 56.164 56.100 0.107 0.000 0.921 227 R CB 0.000 30.344 30.300 0.074 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535