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 2isk_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 0.000 176.874 176.870 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 42.060 42.059 0.002 0.000 0.961 10 T N 2.707 117.267 114.554 0.010 0.000 2.908 10 T HA 0.899 5.248 4.350 -0.001 0.000 0.290 10 T C -0.249 174.461 174.700 0.017 0.000 1.034 10 T CA 0.157 62.265 62.100 0.014 0.000 1.010 10 T CB 1.395 70.273 68.868 0.016 0.000 1.068 10 T HN 1.007 nan 8.240 nan 0.000 0.481 11 A N 1.928 124.759 122.820 0.018 0.000 2.483 11 A HA 0.662 4.981 4.320 -0.001 0.000 0.238 11 A C 0.420 178.022 177.584 0.030 0.000 1.070 11 A CA 0.224 52.273 52.037 0.021 0.000 0.770 11 A CB -0.501 18.510 19.000 0.019 0.000 1.008 11 A HN 1.398 nan 8.150 nan 0.000 0.497 12 A N 0.741 123.582 122.820 0.036 0.000 2.594 12 A HA 0.938 5.257 4.320 -0.001 0.000 0.291 12 A C -0.020 177.598 177.584 0.056 0.000 1.105 12 A CA 0.040 52.109 52.037 0.054 0.000 0.694 12 A CB 1.342 20.374 19.000 0.053 0.000 1.291 12 A HN 2.381 nan 8.150 nan 0.000 0.410 13 G N -1.179 107.672 108.800 0.084 0.000 2.634 13 G HA2 0.741 4.700 3.960 -0.001 0.000 0.309 13 G HA3 0.741 4.700 3.960 -0.001 0.000 0.309 13 G C -0.369 174.599 174.900 0.113 0.000 1.299 13 G CA 0.217 45.363 45.100 0.077 0.000 0.798 13 G HN 1.902 nan 8.290 nan 0.000 0.490 14 A N -0.592 122.287 122.820 0.098 0.000 2.386 14 A HA 0.640 4.959 4.320 -0.001 0.000 0.248 14 A C -0.247 177.498 177.584 0.268 0.000 1.082 14 A CA -0.213 51.889 52.037 0.109 0.000 0.789 14 A CB -0.016 19.026 19.000 0.070 0.000 1.025 14 A HN 0.473 nan 8.150 nan 0.000 0.490 15 F N 0.951 120.911 119.950 0.017 0.000 2.440 15 F HA 0.267 4.793 4.527 -0.002 0.000 0.323 15 F C 1.747 177.561 175.800 0.024 0.000 1.192 15 F CA -0.422 57.588 58.000 0.016 0.000 1.252 15 F CB 0.401 39.408 39.000 0.012 0.000 1.214 15 F HN 0.736 nan 8.300 nan 0.000 0.578 16 S N -0.206 115.601 115.700 0.179 0.000 2.606 16 S HA 0.009 4.478 4.470 -0.001 0.000 0.257 16 S C 1.394 176.069 174.600 0.125 0.000 1.327 16 S CA 0.018 58.280 58.200 0.104 0.000 0.984 16 S CB 0.658 63.883 63.200 0.042 0.000 0.941 16 S HN 0.636 nan 8.310 nan 0.000 0.576 17 S N 0.354 116.106 115.700 0.086 0.000 2.382 17 S HA -0.140 4.329 4.470 -0.001 0.000 0.228 17 S C 1.259 175.914 174.600 0.091 0.000 1.027 17 S CA 1.704 59.954 58.200 0.084 0.000 0.991 17 S CB -1.032 62.200 63.200 0.053 0.000 0.823 17 S HN 0.757 nan 8.310 nan 0.000 0.469 18 D N 1.006 121.448 120.400 0.071 0.000 2.097 18 D HA -0.034 4.605 4.640 -0.001 0.000 0.197 18 D C 2.133 178.485 176.300 0.086 0.000 0.984 18 D CA 1.146 55.184 54.000 0.063 0.000 0.826 18 D CB -0.392 40.429 40.800 0.035 0.000 0.973 18 D HN 0.581 nan 8.370 nan 0.000 0.460 19 E N 0.306 120.563 120.200 0.094 0.000 2.058 19 E HA -0.168 4.181 4.350 -0.001 0.000 0.194 19 E C 2.230 178.975 176.600 0.243 0.000 0.997 19 E CA 0.729 57.208 56.400 0.132 0.000 0.801 19 E CB 0.030 29.767 29.700 0.061 0.000 0.746 19 E HN 0.109 nan 8.360 nan 0.000 0.450 20 R N 0.429 121.088 120.500 0.264 0.000 2.080 20 R HA -0.179 4.160 4.340 -0.001 0.000 0.236 20 R C 2.360 178.827 176.300 0.278 0.000 1.137 20 R CA 1.561 57.812 56.100 0.251 0.000 0.943 20 R CB -0.404 30.048 30.300 0.254 0.000 0.846 20 R HN 0.162 nan 8.270 nan 0.000 0.431 21 A N 0.491 123.446 122.820 0.225 0.000 1.948 21 A HA -0.209 4.110 4.320 -0.001 0.000 0.220 21 A C 2.298 179.984 177.584 0.170 0.000 1.177 21 A CA 1.954 54.109 52.037 0.196 0.000 0.636 21 A CB -0.847 18.220 19.000 0.110 0.000 0.815 21 A HN 0.503 nan 8.150 nan 0.000 0.449 22 A N -0.669 122.230 122.820 0.132 0.000 1.902 22 A HA 0.022 4.341 4.320 -0.001 0.000 0.217 22 A C 2.231 179.864 177.584 0.082 0.000 1.181 22 A CA 1.750 53.845 52.037 0.097 0.000 0.623 22 A CB -0.892 18.157 19.000 0.082 0.000 0.818 22 A HN 0.413 nan 8.150 nan 0.000 0.443 23 V N -1.506 118.448 119.914 0.067 0.000 2.295 23 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 23 V C 2.351 178.387 176.094 -0.097 0.000 1.049 23 V CA 2.011 64.283 62.300 -0.047 0.000 1.024 23 V CB -1.118 30.601 31.823 -0.173 0.000 0.648 23 V HN 0.680 nan 8.190 nan 0.000 0.447 24 Y N -0.099 120.211 120.300 0.016 0.000 2.293 24 Y HA -0.131 4.418 4.550 -0.001 0.000 0.291 24 Y C 2.729 178.629 175.900 0.001 0.000 1.137 24 Y CA 1.612 59.712 58.100 -0.001 0.000 1.202 24 Y CB -0.227 38.231 38.460 -0.004 0.000 0.990 24 Y HN 0.064 nan 8.280 nan 0.000 0.537 25 R N 0.454 121.048 120.500 0.156 0.000 2.081 25 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 25 R C 2.361 178.698 176.300 0.062 0.000 1.131 25 R CA 1.227 57.384 56.100 0.095 0.000 0.960 25 R CB -0.400 29.946 30.300 0.078 0.000 0.856 25 R HN 0.315 nan 8.270 nan 0.000 0.436 26 A N 1.027 123.876 122.820 0.048 0.000 1.902 26 A HA -0.132 4.187 4.320 -0.001 0.000 0.217 26 A C 2.143 179.730 177.584 0.004 0.000 1.181 26 A CA 1.312 53.367 52.037 0.029 0.000 0.623 26 A CB -0.450 18.565 19.000 0.024 0.000 0.818 26 A HN 0.351 nan 8.150 nan 0.000 0.443 27 I N -0.460 120.108 120.570 -0.003 0.000 2.252 27 I HA -0.224 3.945 4.170 -0.001 0.000 0.245 27 I C 2.144 178.253 176.117 -0.014 0.000 1.102 27 I CA 1.558 62.842 61.300 -0.027 0.000 1.385 27 I CB -0.378 37.608 38.000 -0.022 0.000 1.064 27 I HN 0.432 nan 8.210 nan 0.000 0.414 28 E N -0.230 119.989 120.200 0.032 0.000 2.481 28 E HA -0.080 4.269 4.350 -0.001 0.000 0.195 28 E C 1.580 178.187 176.600 0.012 0.000 1.047 28 E CA 1.219 57.634 56.400 0.024 0.000 0.867 28 E CB 0.102 29.831 29.700 0.049 0.000 0.858 28 E HN 0.557 nan 8.360 nan 0.000 0.513 29 T N -1.237 113.325 114.554 0.014 0.000 3.003 29 T HA 0.092 4.441 4.350 -0.001 0.000 0.261 29 T C 0.736 175.448 174.700 0.020 0.000 1.003 29 T CA -0.649 61.464 62.100 0.023 0.000 0.917 29 T CB -0.028 68.862 68.868 0.037 0.000 1.084 29 T HN -0.012 nan 8.240 nan 0.000 0.522 30 R N 1.549 122.043 120.500 -0.011 0.000 2.643 30 R HA 0.600 4.939 4.340 -0.001 0.000 0.270 30 R C -0.100 176.178 176.300 -0.037 0.000 1.061 30 R CA -0.412 55.680 56.100 -0.014 0.000 1.107 30 R CB 0.368 30.612 30.300 -0.094 0.000 0.999 30 R HN 0.064 nan 8.270 nan 0.000 0.460 31 R N 0.690 121.234 120.500 0.072 0.000 2.836 31 R HA 0.247 4.586 4.340 -0.001 0.000 0.269 31 R C -1.221 175.269 176.300 0.316 0.000 1.010 31 R CA -0.926 55.235 56.100 0.102 0.000 0.930 31 R CB 1.791 32.157 30.300 0.111 0.000 1.218 31 R HN 0.850 nan 8.270 nan 0.000 0.473 32 D N 1.889 122.471 120.400 0.303 0.000 2.313 32 D HA 0.202 4.841 4.640 -0.001 0.000 0.239 32 D C -0.693 175.728 176.300 0.201 0.000 1.142 32 D CA -0.189 54.102 54.000 0.486 0.000 0.847 32 D CB 1.191 42.251 40.800 0.434 0.000 1.082 32 D HN 0.045 nan 8.370 nan 0.000 0.480 33 V N 5.086 125.079 119.914 0.131 0.000 2.539 33 V HA 0.328 4.447 4.120 -0.001 0.000 0.292 33 V C 0.959 176.924 176.094 -0.214 0.000 1.045 33 V CA -0.372 61.830 62.300 -0.163 0.000 0.945 33 V CB 1.724 33.263 31.823 -0.473 0.000 0.993 33 V HN 0.581 nan 8.190 nan 0.000 0.464 34 R N 1.488 121.849 120.500 -0.232 0.000 2.428 34 R HA 0.204 4.543 4.340 -0.001 0.000 0.193 34 R C 0.874 177.140 176.300 -0.056 0.000 0.852 34 R CA 0.128 56.202 56.100 -0.044 0.000 1.055 34 R CB 0.095 30.391 30.300 -0.006 0.000 1.343 34 R HN 0.712 nan 8.270 nan 0.000 0.655 35 D N -0.337 119.989 120.400 -0.123 0.000 2.469 35 D HA 0.064 4.703 4.640 -0.001 0.000 0.213 35 D C 0.296 176.555 176.300 -0.068 0.000 1.135 35 D CA 0.301 54.280 54.000 -0.035 0.000 0.834 35 D CB 0.592 41.405 40.800 0.021 0.000 1.009 35 D HN -0.030 nan 8.370 nan 0.000 0.507 36 E N -0.646 119.428 120.200 -0.210 0.000 2.463 36 E HA 0.172 4.521 4.350 -0.001 0.000 0.193 36 E C -0.348 176.210 176.600 -0.071 0.000 1.041 36 E CA -0.207 56.120 56.400 -0.122 0.000 0.879 36 E CB -0.120 29.517 29.700 -0.104 0.000 0.997 36 E HN 0.190 nan 8.360 nan 0.000 0.478 37 F N 1.031 121.013 119.950 0.053 0.000 2.607 37 F HA 0.035 4.562 4.527 -0.001 0.000 0.374 37 F C 0.920 176.752 175.800 0.053 0.000 1.104 37 F CA 0.014 58.042 58.000 0.048 0.000 1.296 37 F CB 0.071 39.086 39.000 0.024 0.000 1.085 37 F HN -0.090 nan 8.300 nan 0.000 0.584 38 L N 5.758 127.155 121.223 0.289 0.000 2.416 38 L HA 0.294 4.633 4.340 -0.001 0.000 0.262 38 L C -1.118 175.851 176.870 0.166 0.000 1.093 38 L CA -1.646 53.311 54.840 0.196 0.000 0.801 38 L CB 1.091 43.273 42.059 0.205 0.000 1.191 38 L HN 0.422 nan 8.230 nan 0.000 0.459 39 P HA -0.056 nan 4.420 nan 0.000 0.235 39 P C -0.125 177.223 177.300 0.081 0.000 1.177 39 P CA 0.277 63.422 63.100 0.075 0.000 0.785 39 P CB 0.089 31.818 31.700 0.048 0.000 0.885 40 E N 2.121 122.397 120.200 0.126 0.000 2.366 40 E HA 0.215 4.564 4.350 -0.001 0.000 0.266 40 E C -2.222 174.486 176.600 0.179 0.000 1.015 40 E CA -2.072 54.413 56.400 0.141 0.000 0.906 40 E CB -0.232 29.550 29.700 0.138 0.000 0.979 40 E HN 0.119 nan 8.360 nan 0.000 0.443 41 P HA -0.031 nan 4.420 nan 0.000 0.268 41 P C -1.044 176.312 177.300 0.093 0.000 1.208 41 P CA -0.194 62.937 63.100 0.053 0.000 0.777 41 P CB 0.399 32.114 31.700 0.025 0.000 0.875 42 L N 1.674 122.877 121.223 -0.034 0.000 2.326 42 L HA 0.265 4.604 4.340 -0.001 0.000 0.278 42 L C 0.924 177.784 176.870 -0.017 0.000 1.092 42 L CA 0.263 55.055 54.840 -0.080 0.000 0.810 42 L CB 0.438 42.336 42.059 -0.267 0.000 1.153 42 L HN 0.399 nan 8.230 nan 0.000 0.439 43 S N 1.031 116.754 115.700 0.039 0.000 2.589 43 S HA 0.136 4.605 4.470 -0.001 0.000 0.265 43 S C 0.953 175.541 174.600 -0.021 0.000 1.342 43 S CA -0.415 57.797 58.200 0.020 0.000 1.005 43 S CB 0.826 64.053 63.200 0.046 0.000 0.909 43 S HN 0.608 nan 8.310 nan 0.000 0.555 44 E N 0.823 121.009 120.200 -0.023 0.000 2.106 44 E HA -0.065 4.284 4.350 -0.001 0.000 0.192 44 E C 1.813 178.388 176.600 -0.040 0.000 0.984 44 E CA 1.409 57.786 56.400 -0.039 0.000 0.806 44 E CB -0.283 29.398 29.700 -0.031 0.000 0.750 44 E HN 0.785 nan 8.360 nan 0.000 0.458 45 E N -0.095 120.092 120.200 -0.022 0.000 2.051 45 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 45 E C 1.866 178.450 176.600 -0.028 0.000 0.991 45 E CA 0.740 57.129 56.400 -0.019 0.000 0.799 45 E CB -0.357 29.341 29.700 -0.003 0.000 0.748 45 E HN 0.179 nan 8.360 nan 0.000 0.449 46 L N 0.746 121.957 121.223 -0.019 0.000 2.017 46 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 46 L C 1.967 178.787 176.870 -0.083 0.000 1.073 46 L CA 1.676 56.497 54.840 -0.031 0.000 0.745 46 L CB -0.492 41.560 42.059 -0.011 0.000 0.894 46 L HN 0.157 nan 8.230 nan 0.000 0.432 47 I N -0.223 120.283 120.570 -0.106 0.000 2.286 47 I HA -0.290 3.879 4.170 -0.001 0.000 0.248 47 I C 2.583 178.607 176.117 -0.154 0.000 1.115 47 I CA 1.123 62.334 61.300 -0.148 0.000 1.392 47 I CB -0.725 37.187 38.000 -0.147 0.000 1.065 47 I HN 0.399 nan 8.210 nan 0.000 0.418 48 A N 0.930 123.682 122.820 -0.114 0.000 1.898 48 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 48 A C 2.429 179.949 177.584 -0.106 0.000 1.181 48 A CA 1.271 53.243 52.037 -0.108 0.000 0.620 48 A CB -0.497 18.462 19.000 -0.069 0.000 0.819 48 A HN 0.294 nan 8.150 nan 0.000 0.442 49 R N -0.475 119.976 120.500 -0.081 0.000 2.083 49 R HA -0.096 4.243 4.340 -0.001 0.000 0.237 49 R C 2.083 178.326 176.300 -0.094 0.000 1.137 49 R CA 1.575 57.636 56.100 -0.065 0.000 0.951 49 R CB -0.633 29.643 30.300 -0.039 0.000 0.851 49 R HN 0.532 nan 8.270 nan 0.000 0.434 50 L N 0.618 121.764 121.223 -0.129 0.000 2.046 50 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 50 L C 2.464 179.185 176.870 -0.250 0.000 1.077 50 L CA 1.173 55.915 54.840 -0.164 0.000 0.747 50 L CB -0.480 41.467 42.059 -0.186 0.000 0.896 50 L HN 0.196 nan 8.230 nan 0.000 0.432 51 L N -0.421 120.607 121.223 -0.326 0.000 2.141 51 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 51 L C 2.686 179.369 176.870 -0.311 0.000 1.094 51 L CA 1.171 55.703 54.840 -0.513 0.000 0.763 51 L CB -1.089 40.653 42.059 -0.529 0.000 0.908 51 L HN 0.316 nan 8.230 nan 0.000 0.437 52 G N -0.229 108.475 108.800 -0.160 0.000 2.418 52 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.217 52 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.217 52 G C 1.776 176.670 174.900 -0.011 0.000 1.158 52 G CA 0.798 45.876 45.100 -0.037 0.000 0.771 52 G HN 0.456 nan 8.290 nan 0.000 0.545 53 A N 1.084 123.867 122.820 -0.062 0.000 1.930 53 A HA 0.324 4.643 4.320 -0.001 0.000 0.217 53 A C 2.795 180.330 177.584 -0.082 0.000 1.175 53 A CA 2.095 54.104 52.037 -0.046 0.000 0.627 53 A CB -0.692 18.279 19.000 -0.047 0.000 0.815 53 A HN 0.734 nan 8.150 nan 0.000 0.443 54 A N -1.055 121.662 122.820 -0.172 0.000 1.902 54 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 54 A C 2.023 179.405 177.584 -0.337 0.000 1.181 54 A CA 2.008 53.885 52.037 -0.266 0.000 0.623 54 A CB -0.843 17.936 19.000 -0.368 0.000 0.818 54 A HN 0.683 nan 8.150 nan 0.000 0.443 55 H N -0.010 118.916 119.070 -0.241 0.000 2.545 55 H HA 0.042 4.598 4.556 -0.001 0.000 0.282 55 H C 1.494 176.952 175.328 0.217 0.000 1.020 55 H CA 1.335 57.416 56.048 0.055 0.000 1.243 55 H CB 0.039 29.931 29.762 0.216 0.000 1.377 55 H HN 0.467 nan 8.280 nan 0.000 0.581 56 Q N -0.101 119.740 119.800 0.069 0.000 2.365 56 Q HA 0.247 4.586 4.340 -0.001 0.000 0.203 56 Q C 0.378 176.432 176.000 0.089 0.000 0.929 56 Q CA 0.292 56.142 55.803 0.078 0.000 0.948 56 Q CB 0.493 29.268 28.738 0.061 0.000 1.043 56 Q HN 0.418 nan 8.270 nan 0.000 0.505 57 A N 3.145 125.994 122.820 0.048 0.000 2.332 57 A HA 0.428 4.747 4.320 -0.001 0.000 0.258 57 A C -1.962 175.822 177.584 0.333 0.000 1.087 57 A CA -1.079 51.011 52.037 0.088 0.000 0.802 57 A CB -0.086 18.842 19.000 -0.121 0.000 1.042 57 A HN -0.011 nan 8.150 nan 0.000 0.489 58 P HA 0.322 nan 4.420 nan 0.000 0.274 58 P C -0.579 176.974 177.300 0.421 0.000 1.256 58 P CA -0.036 63.235 63.100 0.286 0.000 0.795 58 P CB 1.023 32.828 31.700 0.175 0.000 1.038 59 S N -1.068 114.830 115.700 0.330 0.000 2.548 59 S HA 0.176 4.645 4.470 -0.001 0.000 0.278 59 S C -0.609 174.092 174.600 0.168 0.000 1.150 59 S CA -0.966 57.381 58.200 0.246 0.000 0.907 59 S CB 0.863 64.086 63.200 0.037 0.000 1.108 59 S HN 0.375 nan 8.310 nan 0.000 0.459 60 V N 3.735 123.725 119.914 0.126 0.000 2.625 60 V HA 0.391 4.510 4.120 -0.001 0.000 0.305 60 V C 1.575 177.717 176.094 0.080 0.000 1.055 60 V CA 2.103 64.460 62.300 0.096 0.000 1.209 60 V CB -0.231 31.636 31.823 0.073 0.000 0.877 60 V HN 2.450 nan 8.190 nan 0.000 0.489 61 G N 6.243 115.098 108.800 0.093 0.000 2.296 61 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.282 61 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.282 61 G C 0.412 175.416 174.900 0.173 0.000 1.014 61 G CA 0.554 45.713 45.100 0.099 0.000 0.812 61 G HN 2.056 nan 8.290 nan 0.000 0.508 62 F N -2.193 117.741 119.950 -0.027 0.000 3.100 62 F HA -0.285 4.242 4.527 -0.000 0.000 0.283 62 F C 1.619 177.354 175.800 -0.108 0.000 0.900 62 F CA 1.376 59.345 58.000 -0.052 0.000 1.010 62 F CB -1.415 37.568 39.000 -0.030 0.000 1.029 62 F HN 0.490 nan 8.300 nan 0.000 0.637 63 M N 0.374 119.930 119.600 -0.073 0.000 2.159 63 M HA -0.180 4.299 4.480 -0.001 0.000 0.263 63 M C 1.108 177.150 176.300 -0.429 0.000 1.063 63 M CA 2.470 57.646 55.300 -0.208 0.000 1.110 63 M CB -0.163 32.354 32.600 -0.139 0.000 1.374 63 M HN 0.438 nan 8.290 nan 0.000 0.411 64 Q N -0.146 119.279 119.800 -0.625 0.000 2.453 64 Q HA -0.171 4.169 4.340 -0.001 0.000 0.330 64 Q C -1.861 173.513 176.000 -1.043 0.000 1.417 64 Q CA 0.221 55.309 55.803 -1.191 0.000 0.902 64 Q CB -1.311 26.913 28.738 -0.858 0.000 1.154 64 Q HN 0.481 nan 8.270 nan 0.000 0.395 65 P HA -0.132 nan 4.420 nan 0.000 0.237 65 P C -0.036 177.089 177.300 -0.291 0.000 1.178 65 P CA 0.769 63.633 63.100 -0.394 0.000 0.766 65 P CB -0.103 31.483 31.700 -0.190 0.000 0.876 66 W N 0.966 122.201 121.300 -0.109 0.000 2.161 66 W HA 0.530 5.189 4.660 -0.002 0.000 0.344 66 W C -0.086 176.181 176.519 -0.421 0.000 1.262 66 W CA -0.566 56.601 57.345 -0.296 0.000 1.270 66 W CB -0.407 28.821 29.460 -0.387 0.000 1.126 66 W HN -0.253 nan 8.180 nan 0.000 0.598 67 N N 0.505 118.982 118.700 -0.372 0.000 2.396 67 N HA 0.469 5.208 4.740 -0.001 0.000 0.275 67 N C -2.154 172.939 175.510 -0.694 0.000 1.218 67 N CA -0.744 52.079 53.050 -0.379 0.000 0.812 67 N CB 2.106 40.495 38.487 -0.162 0.000 1.592 67 N HN 0.352 nan 8.380 nan 0.000 0.480 68 F N 0.533 120.479 119.950 -0.008 0.000 2.539 68 F HA 0.363 4.889 4.527 -0.003 0.000 0.328 68 F C 0.020 175.756 175.800 -0.106 0.000 1.148 68 F CA -0.815 57.134 58.000 -0.084 0.000 0.940 68 F CB 1.526 40.460 39.000 -0.109 0.000 1.194 68 F HN -0.039 nan 8.300 nan 0.000 0.438 69 V N 5.127 125.040 119.914 -0.001 0.000 2.318 69 V HA 0.294 4.413 4.120 -0.001 0.000 0.271 69 V C 0.132 176.156 176.094 -0.117 0.000 1.030 69 V CA -0.651 61.618 62.300 -0.051 0.000 0.844 69 V CB 0.979 32.762 31.823 -0.067 0.000 1.015 69 V HN 0.566 nan 8.190 nan 0.000 0.460 70 L N 5.693 126.860 121.223 -0.093 0.000 2.360 70 L HA 0.411 4.750 4.340 -0.001 0.000 0.276 70 L C -0.274 176.519 176.870 -0.129 0.000 1.121 70 L CA -0.171 54.586 54.840 -0.138 0.000 0.845 70 L CB 1.052 43.044 42.059 -0.110 0.000 1.143 70 L HN 0.343 nan 8.230 nan 0.000 0.452 71 V N 5.087 124.898 119.914 -0.171 0.000 2.409 71 V HA 0.418 4.538 4.120 -0.001 0.000 0.291 71 V C 0.484 176.532 176.094 -0.076 0.000 1.020 71 V CA -0.427 61.817 62.300 -0.094 0.000 0.848 71 V CB 1.554 33.342 31.823 -0.058 0.000 0.990 71 V HN 0.815 nan 8.190 nan 0.000 0.430 72 R N 1.810 122.285 120.500 -0.041 0.000 2.573 72 R HA 0.240 4.580 4.340 -0.001 0.000 0.224 72 R C 0.144 176.434 176.300 -0.017 0.000 0.904 72 R CA -0.411 55.663 56.100 -0.042 0.000 0.995 72 R CB 0.661 30.930 30.300 -0.052 0.000 1.430 72 R HN 0.629 nan 8.270 nan 0.000 0.631 73 Q N 1.889 121.687 119.800 -0.003 0.000 2.364 73 Q HA 0.008 4.347 4.340 -0.001 0.000 0.267 73 Q C 0.026 176.034 176.000 0.015 0.000 0.999 73 Q CA 0.033 55.839 55.803 0.005 0.000 0.886 73 Q CB 0.855 29.598 28.738 0.010 0.000 1.243 73 Q HN 0.080 nan 8.270 nan 0.000 0.415 74 D N 2.322 122.725 120.400 0.005 0.000 2.097 74 D HA -0.216 4.424 4.640 -0.001 0.000 0.195 74 D C 1.674 177.984 176.300 0.017 0.000 0.989 74 D CA 1.779 55.781 54.000 0.003 0.000 0.827 74 D CB 0.131 40.926 40.800 -0.009 0.000 0.966 74 D HN 0.760 nan 8.370 nan 0.000 0.456 75 E N 0.570 120.781 120.200 0.019 0.000 2.153 75 E HA -0.142 4.207 4.350 -0.001 0.000 0.194 75 E C 1.694 178.319 176.600 0.042 0.000 0.988 75 E CA 1.355 57.772 56.400 0.028 0.000 0.811 75 E CB -0.273 29.440 29.700 0.022 0.000 0.746 75 E HN 0.028 nan 8.360 nan 0.000 0.466 76 T N 0.826 115.409 114.554 0.048 0.000 2.701 76 T HA -0.067 4.283 4.350 -0.001 0.000 0.263 76 T C 1.852 176.606 174.700 0.090 0.000 1.040 76 T CA 1.325 63.466 62.100 0.069 0.000 1.147 76 T CB -0.188 68.732 68.868 0.087 0.000 0.865 76 T HN 0.197 nan 8.240 nan 0.000 0.426 77 R N 0.718 121.278 120.500 0.100 0.000 2.127 77 R HA -0.101 4.238 4.340 -0.001 0.000 0.238 77 R C 2.494 178.862 176.300 0.115 0.000 1.134 77 R CA 1.270 57.441 56.100 0.118 0.000 0.975 77 R CB -0.206 30.144 30.300 0.084 0.000 0.865 77 R HN 0.338 nan 8.270 nan 0.000 0.447 78 E N 1.168 121.423 120.200 0.092 0.000 2.106 78 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 78 E C 1.526 178.234 176.600 0.180 0.000 0.984 78 E CA 1.438 57.920 56.400 0.136 0.000 0.806 78 E CB 0.161 29.908 29.700 0.079 0.000 0.750 78 E HN 0.175 nan 8.360 nan 0.000 0.458 79 K N -0.407 120.050 120.400 0.096 0.000 2.057 79 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 79 K C 2.115 178.721 176.600 0.010 0.000 1.050 79 K CA 1.353 57.672 56.287 0.054 0.000 0.935 79 K CB -0.130 32.381 32.500 0.019 0.000 0.715 79 K HN 0.029 nan 8.250 nan 0.000 0.439 80 V N 0.311 120.196 119.914 -0.048 0.000 2.427 80 V HA -0.217 3.902 4.120 -0.001 0.000 0.248 80 V C 1.911 177.961 176.094 -0.073 0.000 1.051 80 V CA 1.500 63.662 62.300 -0.229 0.000 1.048 80 V CB -0.491 31.001 31.823 -0.552 0.000 0.666 80 V HN 0.462 nan 8.190 nan 0.000 0.456 81 W N 0.724 121.974 121.300 -0.084 0.000 2.355 81 W HA -0.180 4.479 4.660 -0.002 0.000 0.309 81 W C 2.560 179.156 176.519 0.129 0.000 1.206 81 W CA 1.742 59.106 57.345 0.033 0.000 1.284 81 W CB -0.256 29.220 29.460 0.027 0.000 1.145 81 W HN 0.135 nan 8.180 nan 0.000 0.502 82 Q N 0.199 120.045 119.800 0.076 0.000 2.096 82 Q HA -0.190 4.149 4.340 -0.001 0.000 0.204 82 Q C 2.363 178.281 176.000 -0.137 0.000 0.982 82 Q CA 2.094 57.838 55.803 -0.099 0.000 0.850 82 Q CB -1.325 27.441 28.738 0.047 0.000 0.901 82 Q HN 0.439 nan 8.270 nan 0.000 0.422 83 A N 0.340 123.120 122.820 -0.067 0.000 1.972 83 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 83 A C 1.905 179.486 177.584 -0.006 0.000 1.169 83 A CA 1.300 53.310 52.037 -0.044 0.000 0.635 83 A CB -0.763 18.182 19.000 -0.091 0.000 0.810 83 A HN 0.391 nan 8.150 nan 0.000 0.446 84 F N 0.534 120.401 119.950 -0.138 0.000 2.051 84 F HA -0.191 4.335 4.527 -0.002 0.000 0.296 84 F C 2.441 178.117 175.800 -0.208 0.000 1.122 84 F CA 2.157 60.096 58.000 -0.101 0.000 1.201 84 F CB -0.476 38.425 39.000 -0.165 0.000 0.978 84 F HN 0.176 nan 8.300 nan 0.000 0.472 85 Q N 0.732 120.179 119.800 -0.587 0.000 2.118 85 Q HA -0.240 4.099 4.340 -0.001 0.000 0.211 85 Q C 2.285 178.023 176.000 -0.437 0.000 0.998 85 Q CA 1.931 57.353 55.803 -0.635 0.000 0.872 85 Q CB -0.624 27.727 28.738 -0.645 0.000 0.925 85 Q HN 0.401 nan 8.270 nan 0.000 0.414 86 R N 0.073 120.404 120.500 -0.282 0.000 2.073 86 R HA -0.025 4.314 4.340 -0.001 0.000 0.234 86 R C 2.142 178.352 176.300 -0.150 0.000 1.134 86 R CA 1.362 57.368 56.100 -0.157 0.000 0.952 86 R CB -1.260 28.999 30.300 -0.068 0.000 0.850 86 R HN 0.323 nan 8.270 nan 0.000 0.433 87 A N 1.237 123.951 122.820 -0.178 0.000 1.930 87 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 87 A C 2.066 179.478 177.584 -0.287 0.000 1.175 87 A CA 1.719 53.642 52.037 -0.191 0.000 0.627 87 A CB -0.571 18.326 19.000 -0.171 0.000 0.815 87 A HN 0.357 nan 8.150 nan 0.000 0.443 88 N N 0.093 118.490 118.700 -0.505 0.000 2.270 88 N HA -0.112 4.627 4.740 -0.001 0.000 0.181 88 N C 1.068 176.454 175.510 -0.206 0.000 1.016 88 N CA 1.471 54.255 53.050 -0.443 0.000 0.870 88 N CB -0.172 37.793 38.487 -0.870 0.000 0.979 88 N HN 0.386 nan 8.380 nan 0.000 0.431 89 D N 0.365 120.640 120.400 -0.208 0.000 2.117 89 D HA -0.107 4.532 4.640 -0.001 0.000 0.198 89 D C 1.557 177.794 176.300 -0.104 0.000 0.982 89 D CA 0.820 54.749 54.000 -0.119 0.000 0.828 89 D CB -0.209 40.528 40.800 -0.105 0.000 0.967 89 D HN 0.474 nan 8.370 nan 0.000 0.464 90 E N 0.792 120.928 120.200 -0.106 0.000 2.085 90 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 90 E C 2.096 178.628 176.600 -0.115 0.000 0.994 90 E CA 1.074 57.426 56.400 -0.081 0.000 0.801 90 E CB -0.034 29.641 29.700 -0.041 0.000 0.743 90 E HN 0.186 nan 8.360 nan 0.000 0.453 91 A N 1.546 124.281 122.820 -0.142 0.000 1.873 91 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 91 A C 2.436 179.840 177.584 -0.301 0.000 1.186 91 A CA 1.647 53.578 52.037 -0.176 0.000 0.616 91 A CB -0.738 18.210 19.000 -0.086 0.000 0.823 91 A HN 0.295 nan 8.150 nan 0.000 0.442 92 A N 0.163 122.764 122.820 -0.365 0.000 1.892 92 A HA -0.248 4.072 4.320 -0.001 0.000 0.218 92 A C 1.789 179.299 177.584 -0.123 0.000 1.188 92 A CA 1.789 53.599 52.037 -0.380 0.000 0.631 92 A CB -0.714 18.215 19.000 -0.118 0.000 0.822 92 A HN 0.658 nan 8.150 nan 0.000 0.447 93 E N -0.800 119.340 120.200 -0.100 0.000 2.510 93 E HA -0.071 4.278 4.350 -0.001 0.000 0.202 93 E C 1.479 178.021 176.600 -0.096 0.000 1.072 93 E CA 0.617 56.979 56.400 -0.064 0.000 0.883 93 E CB -0.247 29.419 29.700 -0.058 0.000 0.818 93 E HN 0.701 nan 8.360 nan 0.000 0.548 94 M N -0.240 119.255 119.600 -0.175 0.000 2.556 94 M HA 0.100 4.579 4.480 -0.001 0.000 0.245 94 M C -0.169 175.859 176.300 -0.453 0.000 1.128 94 M CA 0.490 55.599 55.300 -0.318 0.000 1.069 94 M CB 0.413 32.753 32.600 -0.432 0.000 1.469 94 M HN -0.061 nan 8.290 nan 0.000 0.494 95 F N -1.086 118.798 119.950 -0.110 0.000 2.523 95 F HA 0.453 4.979 4.527 -0.002 0.000 0.329 95 F C 0.414 176.204 175.800 -0.017 0.000 1.061 95 F CA -0.715 57.264 58.000 -0.035 0.000 0.967 95 F CB 1.619 40.623 39.000 0.007 0.000 1.218 95 F HN -0.268 nan 8.300 nan 0.000 0.480 96 S N -0.390 115.438 115.700 0.213 0.000 2.709 96 S HA 0.702 5.171 4.470 -0.001 0.000 0.302 96 S C 0.445 175.115 174.600 0.117 0.000 1.127 96 S CA -0.371 57.901 58.200 0.119 0.000 0.905 96 S CB 1.474 64.712 63.200 0.064 0.000 1.151 96 S HN 1.148 nan 8.310 nan 0.000 0.510 97 G N 1.763 110.610 108.800 0.077 0.000 2.672 97 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.356 97 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.356 97 G C 0.929 175.875 174.900 0.076 0.000 1.312 97 G CA 1.126 46.264 45.100 0.064 0.000 0.980 97 G HN 0.681 nan 8.290 nan 0.000 0.540 98 E N 0.254 120.490 120.200 0.061 0.000 2.070 98 E HA -0.164 4.185 4.350 -0.001 0.000 0.197 98 E C 2.877 179.527 176.600 0.084 0.000 1.004 98 E CA 1.618 58.053 56.400 0.058 0.000 0.805 98 E CB -0.251 29.467 29.700 0.030 0.000 0.744 98 E HN 0.426 nan 8.360 nan 0.000 0.451 99 R N 0.410 120.963 120.500 0.088 0.000 2.081 99 R HA -0.134 4.205 4.340 -0.001 0.000 0.235 99 R C 2.356 178.782 176.300 0.210 0.000 1.131 99 R CA 1.159 57.329 56.100 0.117 0.000 0.960 99 R CB -0.854 29.505 30.300 0.099 0.000 0.856 99 R HN 0.419 nan 8.270 nan 0.000 0.436 100 Q N 0.074 120.001 119.800 0.211 0.000 2.096 100 Q HA -0.127 4.212 4.340 -0.001 0.000 0.204 100 Q C 1.932 178.040 176.000 0.181 0.000 0.982 100 Q CA 1.852 57.780 55.803 0.207 0.000 0.850 100 Q CB -0.038 28.802 28.738 0.168 0.000 0.901 100 Q HN 0.331 nan 8.270 nan 0.000 0.422 101 A N 1.295 124.199 122.820 0.141 0.000 1.865 101 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 101 A C 2.050 179.709 177.584 0.125 0.000 1.191 101 A CA 1.814 53.920 52.037 0.115 0.000 0.623 101 A CB -0.621 18.430 19.000 0.086 0.000 0.826 101 A HN 0.367 nan 8.150 nan 0.000 0.444 102 K N -1.814 118.679 120.400 0.155 0.000 2.057 102 K HA -0.213 4.106 4.320 -0.001 0.000 0.207 102 K C 1.948 178.617 176.600 0.114 0.000 1.049 102 K CA 1.786 58.173 56.287 0.168 0.000 0.931 102 K CB -0.401 32.255 32.500 0.260 0.000 0.714 102 K HN 0.558 nan 8.250 nan 0.000 0.440 103 Y N 1.340 121.648 120.300 0.014 0.000 2.081 103 Y HA -0.293 4.256 4.550 -0.002 0.000 0.280 103 Y C 2.418 178.211 175.900 -0.179 0.000 1.163 103 Y CA 2.081 60.004 58.100 -0.295 0.000 1.135 103 Y CB -0.125 38.112 38.460 -0.372 0.000 0.970 103 Y HN 0.019 nan 8.280 nan 0.000 0.498 104 R N 0.063 120.689 120.500 0.210 0.000 2.193 104 R HA -0.141 4.199 4.340 -0.001 0.000 0.229 104 R C 2.149 178.473 176.300 0.040 0.000 1.110 104 R CA 1.430 57.621 56.100 0.152 0.000 0.988 104 R CB -0.355 30.029 30.300 0.140 0.000 0.871 104 R HN 0.519 nan 8.270 nan 0.000 0.458 105 S N -0.618 115.086 115.700 0.006 0.000 2.593 105 S HA 0.112 4.581 4.470 -0.001 0.000 0.217 105 S C 0.741 175.308 174.600 -0.054 0.000 0.966 105 S CA -0.267 57.932 58.200 -0.002 0.000 0.914 105 S CB 0.014 63.225 63.200 0.019 0.000 0.776 105 S HN 0.113 nan 8.310 nan 0.000 0.523 106 L N 1.745 122.873 121.223 -0.160 0.000 2.371 106 L HA 0.416 4.756 4.340 -0.001 0.000 0.272 106 L C 0.328 177.110 176.870 -0.148 0.000 1.124 106 L CA -0.444 54.259 54.840 -0.227 0.000 0.816 106 L CB 0.844 42.611 42.059 -0.487 0.000 1.129 106 L HN 0.111 nan 8.230 nan 0.000 0.448 107 K N 3.320 123.658 120.400 -0.102 0.000 2.281 107 K HA 0.392 4.711 4.320 -0.001 0.000 0.272 107 K C -0.209 176.348 176.600 -0.071 0.000 1.048 107 K CA -0.360 55.908 56.287 -0.032 0.000 0.898 107 K CB 0.580 33.081 32.500 0.002 0.000 1.128 107 K HN 0.555 nan 8.250 nan 0.000 0.460 108 L N 4.364 125.562 121.223 -0.042 0.000 3.017 108 L HA 0.255 4.594 4.340 -0.001 0.000 0.255 108 L C -0.893 175.889 176.870 -0.147 0.000 1.247 108 L CA -0.467 54.333 54.840 -0.067 0.000 1.038 108 L CB -0.152 41.900 42.059 -0.011 0.000 1.380 108 L HN 0.642 nan 8.230 nan 0.000 0.548 109 E N -1.625 118.483 120.200 -0.154 0.000 2.381 109 E HA 0.471 4.820 4.350 -0.001 0.000 0.281 109 E C -0.423 176.186 176.600 0.015 0.000 1.151 109 E CA -0.499 55.798 56.400 -0.171 0.000 0.904 109 E CB 0.426 29.727 29.700 -0.664 0.000 1.234 109 E HN -0.055 nan 8.360 nan 0.000 0.427 110 G N 0.971 109.864 108.800 0.156 0.000 4.803 110 G HA2 0.333 4.293 3.960 -0.001 0.000 0.266 110 G HA3 0.333 4.293 3.960 -0.001 0.000 0.266 110 G C 0.405 175.386 174.900 0.135 0.000 1.111 110 G CA -0.313 44.939 45.100 0.252 0.000 0.874 110 G HN 0.480 nan 8.290 nan 0.000 0.555 111 I N -0.270 120.367 120.570 0.113 0.000 2.208 111 I HA -0.194 3.975 4.170 -0.001 0.000 0.245 111 I C 2.794 178.943 176.117 0.053 0.000 1.097 111 I CA 1.131 62.511 61.300 0.133 0.000 1.363 111 I CB 0.069 38.170 38.000 0.169 0.000 1.051 111 I HN 0.162 nan 8.210 nan 0.000 0.413 112 R N 0.138 120.615 120.500 -0.037 0.000 2.210 112 R HA -0.037 4.302 4.340 -0.001 0.000 0.203 112 R C 2.188 178.438 176.300 -0.083 0.000 1.010 112 R CA 0.433 56.459 56.100 -0.123 0.000 1.008 112 R CB -0.014 30.083 30.300 -0.338 0.000 0.923 112 R HN 0.276 nan 8.270 nan 0.000 0.469 113 K N 1.169 121.552 120.400 -0.029 0.000 2.098 113 K HA 0.109 4.428 4.320 -0.001 0.000 0.203 113 K C 0.368 176.959 176.600 -0.016 0.000 1.051 113 K CA 0.505 56.809 56.287 0.027 0.000 0.957 113 K CB 0.212 32.798 32.500 0.143 0.000 0.738 113 K HN 0.057 nan 8.250 nan 0.000 0.447 114 A N 2.555 125.266 122.820 -0.182 0.000 2.492 114 A HA 0.133 4.452 4.320 -0.001 0.000 0.254 114 A C -1.774 175.647 177.584 -0.272 0.000 1.091 114 A CA -1.129 50.597 52.037 -0.518 0.000 0.768 114 A CB 0.148 18.514 19.000 -1.058 0.000 1.028 114 A HN 0.293 nan 8.150 nan 0.000 0.498 115 P HA 0.056 nan 4.420 nan 0.000 0.237 115 P C -0.194 177.011 177.300 -0.159 0.000 1.178 115 P CA 0.632 63.652 63.100 -0.133 0.000 0.766 115 P CB 0.015 31.666 31.700 -0.081 0.000 0.876 116 L N -1.258 119.822 121.223 -0.238 0.000 2.493 116 L HA 0.533 4.872 4.340 -0.001 0.000 0.265 116 L C -1.285 175.407 176.870 -0.297 0.000 0.954 116 L CA -0.488 54.211 54.840 -0.235 0.000 0.844 116 L CB 2.371 44.286 42.059 -0.241 0.000 1.302 116 L HN -0.387 nan 8.230 nan 0.000 0.405 117 S N 4.789 120.317 115.700 -0.287 0.000 2.536 117 S HA 0.810 5.279 4.470 -0.001 0.000 0.298 117 S C -0.900 173.352 174.600 -0.581 0.000 1.083 117 S CA -0.464 57.465 58.200 -0.451 0.000 0.995 117 S CB 1.619 64.615 63.200 -0.339 0.000 1.058 117 S HN 0.519 nan 8.310 nan 0.000 0.488 118 I N 1.453 121.581 120.570 -0.737 0.000 2.478 118 I HA 0.323 4.493 4.170 -0.001 0.000 0.287 118 I C -0.665 175.032 176.117 -0.700 0.000 1.042 118 I CA -0.537 60.422 61.300 -0.569 0.000 1.067 118 I CB 1.639 39.431 38.000 -0.346 0.000 1.233 118 I HN 0.560 nan 8.210 nan 0.000 0.431 119 C N 7.978 126.930 119.300 -0.580 0.000 2.281 119 C HA 0.540 4.999 4.460 -0.001 0.000 0.336 119 C C 0.287 175.160 174.990 -0.195 0.000 1.217 119 C CA -0.257 58.529 59.018 -0.386 0.000 1.730 119 C CB -0.374 27.242 27.740 -0.206 0.000 2.338 119 C HN 0.533 nan 8.230 nan 0.000 0.521 120 V N 7.708 127.514 119.914 -0.181 0.000 2.406 120 V HA 0.491 4.610 4.120 -0.001 0.000 0.272 120 V C 0.812 176.836 176.094 -0.117 0.000 1.043 120 V CA -0.024 62.174 62.300 -0.169 0.000 0.915 120 V CB 1.352 33.072 31.823 -0.172 0.000 0.988 120 V HN 0.986 nan 8.190 nan 0.000 0.466 121 T N 1.178 115.644 114.554 -0.146 0.000 2.940 121 T HA 0.605 4.954 4.350 -0.001 0.000 0.288 121 T C -0.537 174.137 174.700 -0.043 0.000 1.045 121 T CA -0.802 61.257 62.100 -0.069 0.000 1.018 121 T CB 1.858 70.678 68.868 -0.079 0.000 1.151 121 T HN 0.718 nan 8.240 nan 0.000 0.529 122 C N 2.316 121.612 119.300 -0.006 0.000 2.381 122 C HA 0.528 4.987 4.460 -0.001 0.000 0.328 122 C C -0.640 174.344 174.990 -0.009 0.000 1.190 122 C CA -0.670 58.353 59.018 0.009 0.000 1.369 122 C CB -0.144 27.630 27.740 0.056 0.000 2.029 122 C HN 0.992 nan 8.230 nan 0.000 0.448 123 D N 4.573 124.959 120.400 -0.024 0.000 2.402 123 D HA 0.193 4.833 4.640 -0.001 0.000 0.235 123 D C 1.363 177.683 176.300 0.034 0.000 1.226 123 D CA -0.180 53.834 54.000 0.024 0.000 0.918 123 D CB 0.745 41.565 40.800 0.032 0.000 1.043 123 D HN 0.578 nan 8.370 nan 0.000 0.506 124 R N 1.761 122.293 120.500 0.052 0.000 2.249 124 R HA -0.079 4.260 4.340 -0.001 0.000 0.230 124 R C 1.574 177.887 176.300 0.023 0.000 1.121 124 R CA 0.997 57.115 56.100 0.031 0.000 0.997 124 R CB -1.176 29.145 30.300 0.035 0.000 0.867 124 R HN 0.470 nan 8.270 nan 0.000 0.465 125 T N -2.866 111.717 114.554 0.047 0.000 3.069 125 T HA 0.177 4.526 4.350 -0.001 0.000 0.252 125 T C 0.900 175.567 174.700 -0.056 0.000 1.053 125 T CA -0.491 61.596 62.100 -0.023 0.000 0.964 125 T CB 0.460 69.275 68.868 -0.089 0.000 1.005 125 T HN 0.046 nan 8.240 nan 0.000 0.532 126 R N 0.615 121.090 120.500 -0.043 0.000 2.679 126 R HA 0.454 4.793 4.340 -0.001 0.000 0.269 126 R C 1.308 177.561 176.300 -0.079 0.000 1.076 126 R CA 1.182 57.237 56.100 -0.074 0.000 1.160 126 R CB -0.186 30.057 30.300 -0.094 0.000 1.054 126 R HN 0.380 nan 8.270 nan 0.000 0.507 127 G N 0.890 109.638 108.800 -0.086 0.000 2.157 127 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.248 127 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.248 127 G C 0.533 175.401 174.900 -0.052 0.000 0.979 127 G CA 0.043 45.099 45.100 -0.072 0.000 0.650 127 G HN 1.430 nan 8.290 nan 0.000 0.529 128 G N -1.096 107.672 108.800 -0.055 0.000 2.725 128 G HA2 0.289 4.248 3.960 -0.001 0.000 0.220 128 G HA3 0.289 4.248 3.960 -0.001 0.000 0.220 128 G C 1.199 176.075 174.900 -0.040 0.000 1.357 128 G CA 1.321 46.394 45.100 -0.045 0.000 0.866 128 G HN 1.874 nan 8.290 nan 0.000 0.548 129 A N -1.248 121.552 122.820 -0.034 0.000 1.933 129 A HA 0.402 4.722 4.320 -0.001 0.000 0.218 129 A C 1.293 178.861 177.584 -0.027 0.000 1.175 129 A CA 2.627 54.646 52.037 -0.031 0.000 0.628 129 A CB -0.151 18.833 19.000 -0.027 0.000 0.814 129 A HN 1.821 nan 8.150 nan 0.000 0.444 130 V N -0.158 119.743 119.914 -0.022 0.000 2.483 130 V HA 0.463 4.582 4.120 -0.001 0.000 0.297 130 V C -0.699 175.389 176.094 -0.011 0.000 1.027 130 V CA -0.610 61.680 62.300 -0.017 0.000 0.855 130 V CB 1.494 33.311 31.823 -0.011 0.000 0.995 130 V HN 0.193 nan 8.190 nan 0.000 0.424 131 V N 7.029 126.937 119.914 -0.009 0.000 2.370 131 V HA 0.530 4.649 4.120 -0.001 0.000 0.283 131 V C 0.042 176.146 176.094 0.016 0.000 1.023 131 V CA -0.576 61.722 62.300 -0.003 0.000 0.857 131 V CB 1.473 33.286 31.823 -0.015 0.000 0.985 131 V HN 0.846 nan 8.190 nan 0.000 0.443 132 L N 7.644 128.883 121.223 0.026 0.000 2.615 132 L HA 0.287 4.626 4.340 -0.001 0.000 0.284 132 L C 1.460 178.360 176.870 0.050 0.000 1.237 132 L CA 1.662 56.526 54.840 0.041 0.000 0.905 132 L CB 0.267 42.352 42.059 0.044 0.000 1.149 132 L HN 1.186 nan 8.230 nan 0.000 0.499 133 G N 3.826 112.663 108.800 0.063 0.000 2.234 133 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.260 133 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.260 133 G C 1.066 176.009 174.900 0.072 0.000 0.987 133 G CA 0.573 45.714 45.100 0.069 0.000 0.625 133 G HN 0.725 nan 8.290 nan 0.000 0.532 134 R N 0.839 121.372 120.500 0.054 0.000 2.432 134 R HA 0.209 4.548 4.340 -0.001 0.000 0.260 134 R C 2.587 178.906 176.300 0.032 0.000 0.935 134 R CA 1.243 57.362 56.100 0.031 0.000 1.080 134 R CB -0.189 30.112 30.300 0.002 0.000 1.155 134 R HN 0.490 nan 8.270 nan 0.000 0.531 135 T N -2.556 112.041 114.554 0.072 0.000 2.833 135 T HA -0.118 4.231 4.350 -0.001 0.000 0.269 135 T C 1.008 175.638 174.700 -0.117 0.000 1.054 135 T CA 1.318 63.428 62.100 0.016 0.000 1.135 135 T CB -0.200 68.727 68.868 0.098 0.000 0.869 135 T HN 0.361 nan 8.240 nan 0.000 0.466 136 H N 0.038 119.109 119.070 0.002 0.000 2.827 136 H HA 0.458 5.013 4.556 -0.002 0.000 0.269 136 H C 0.104 175.433 175.328 0.001 0.000 1.031 136 H CA -0.437 55.613 56.048 0.003 0.000 1.202 136 H CB 0.524 30.292 29.762 0.010 0.000 1.511 136 H HN 0.255 nan 8.280 nan 0.000 0.517 137 N N 0.732 119.481 118.700 0.081 0.000 2.594 137 N HA 0.071 4.810 4.740 -0.001 0.000 0.280 137 N C -2.350 173.140 175.510 -0.033 0.000 1.156 137 N CA -1.554 51.512 53.050 0.026 0.000 0.831 137 N CB 1.880 40.395 38.487 0.047 0.000 1.379 137 N HN -0.043 nan 8.380 nan 0.000 0.536 138 P HA -0.100 nan 4.420 nan 0.000 0.228 138 P C 0.374 177.600 177.300 -0.124 0.000 1.151 138 P CA 1.059 64.117 63.100 -0.069 0.000 0.770 138 P CB 0.568 32.238 31.700 -0.050 0.000 0.786 139 Q N -1.713 117.954 119.800 -0.222 0.000 2.360 139 Q HA 0.138 4.477 4.340 -0.001 0.000 0.202 139 Q C 1.856 177.474 176.000 -0.637 0.000 0.915 139 Q CA 0.028 55.573 55.803 -0.430 0.000 0.943 139 Q CB -0.254 28.139 28.738 -0.576 0.000 1.064 139 Q HN 0.087 nan 8.270 nan 0.000 0.511 140 M N 1.823 121.212 119.600 -0.351 0.000 2.149 140 M HA -0.195 4.284 4.480 -0.001 0.000 0.261 140 M C 1.344 177.616 176.300 -0.046 0.000 1.064 140 M CA 1.632 56.834 55.300 -0.164 0.000 1.102 140 M CB -0.131 32.457 32.600 -0.020 0.000 1.369 140 M HN 0.273 nan 8.290 nan 0.000 0.408 141 D N -0.737 119.630 120.400 -0.056 0.000 2.117 141 D HA -0.176 4.463 4.640 -0.001 0.000 0.198 141 D C 1.977 178.310 176.300 0.056 0.000 0.982 141 D CA 1.374 55.374 54.000 0.000 0.000 0.828 141 D CB -0.970 39.815 40.800 -0.025 0.000 0.967 141 D HN 0.406 nan 8.370 nan 0.000 0.464 142 L N -0.679 120.554 121.223 0.016 0.000 2.017 142 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 142 L C 2.694 179.740 176.870 0.292 0.000 1.073 142 L CA 1.056 55.968 54.840 0.119 0.000 0.745 142 L CB -0.617 41.486 42.059 0.073 0.000 0.894 142 L HN -0.022 nan 8.230 nan 0.000 0.432 143 Y N 0.109 120.498 120.300 0.149 0.000 2.224 143 Y HA -0.194 4.355 4.550 -0.001 0.000 0.289 143 Y C 2.960 178.979 175.900 0.199 0.000 1.146 143 Y CA 0.713 58.911 58.100 0.165 0.000 1.182 143 Y CB -1.256 37.284 38.460 0.133 0.000 0.983 143 Y HN 0.159 nan 8.280 nan 0.000 0.524 144 S N -0.599 115.318 115.700 0.361 0.000 2.368 144 S HA -0.181 4.288 4.470 -0.001 0.000 0.225 144 S C 2.101 176.999 174.600 0.496 0.000 1.030 144 S CA 1.810 60.241 58.200 0.385 0.000 0.999 144 S CB -0.652 62.728 63.200 0.300 0.000 0.844 144 S HN 0.515 nan 8.310 nan 0.000 0.459 145 T N 2.266 117.087 114.554 0.445 0.000 2.720 145 T HA -0.070 4.279 4.350 -0.001 0.000 0.268 145 T C 1.931 176.797 174.700 0.276 0.000 1.037 145 T CA 1.276 63.636 62.100 0.433 0.000 1.144 145 T CB -0.486 68.558 68.868 0.294 0.000 0.864 145 T HN 0.220 nan 8.240 nan 0.000 0.444 146 V N 0.911 121.010 119.914 0.308 0.000 2.490 146 V HA -0.202 3.917 4.120 -0.001 0.000 0.250 146 V C 2.803 179.043 176.094 0.243 0.000 1.061 146 V CA 1.170 63.660 62.300 0.316 0.000 1.064 146 V CB -0.930 31.122 31.823 0.383 0.000 0.670 146 V HN 0.609 nan 8.190 nan 0.000 0.461 147 C N 0.314 119.749 119.300 0.224 0.000 2.425 147 C HA -0.094 4.365 4.460 -0.001 0.000 0.277 147 C C 3.074 178.101 174.990 0.061 0.000 1.280 147 C CA 0.844 59.958 59.018 0.159 0.000 1.744 147 C CB -1.329 26.526 27.740 0.193 0.000 1.989 147 C HN 0.641 nan 8.230 nan 0.000 0.491 148 A N 0.113 122.912 122.820 -0.035 0.000 1.898 148 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 148 A C 2.272 179.803 177.584 -0.088 0.000 1.181 148 A CA 1.938 53.815 52.037 -0.267 0.000 0.620 148 A CB -0.671 17.920 19.000 -0.681 0.000 0.819 148 A HN 0.355 nan 8.150 nan 0.000 0.442 149 V N -0.102 119.816 119.914 0.008 0.000 2.343 149 V HA -0.279 3.840 4.120 -0.001 0.000 0.247 149 V C 2.747 178.957 176.094 0.193 0.000 1.051 149 V CA 2.355 64.674 62.300 0.032 0.000 1.036 149 V CB -0.733 31.066 31.823 -0.040 0.000 0.654 149 V HN 0.675 nan 8.190 nan 0.000 0.451 150 Q N 0.540 120.491 119.800 0.251 0.000 2.119 150 Q HA -0.163 4.177 4.340 -0.001 0.000 0.201 150 Q C 1.996 178.105 176.000 0.181 0.000 0.972 150 Q CA 1.777 57.751 55.803 0.284 0.000 0.847 150 Q CB -0.444 28.403 28.738 0.183 0.000 0.903 150 Q HN 0.618 nan 8.270 nan 0.000 0.433 151 N N -0.112 118.640 118.700 0.086 0.000 2.084 151 N HA -0.149 4.590 4.740 -0.001 0.000 0.190 151 N C 1.602 177.136 175.510 0.040 0.000 1.030 151 N CA 1.159 54.230 53.050 0.036 0.000 0.849 151 N CB -0.405 38.068 38.487 -0.025 0.000 1.012 151 N HN 0.332 nan 8.380 nan 0.000 0.423 152 L N -0.703 120.529 121.223 0.016 0.000 2.046 152 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 152 L C 2.230 179.149 176.870 0.083 0.000 1.077 152 L CA 1.211 56.036 54.840 -0.026 0.000 0.747 152 L CB -0.208 41.780 42.059 -0.117 0.000 0.896 152 L HN 0.278 nan 8.230 nan 0.000 0.432 153 W N 0.453 121.733 121.300 -0.034 0.000 2.335 153 W HA -0.223 4.436 4.660 -0.001 0.000 0.311 153 W C 2.352 178.876 176.519 0.008 0.000 1.213 153 W CA 1.632 58.980 57.345 0.005 0.000 1.274 153 W CB -0.551 28.938 29.460 0.048 0.000 1.148 153 W HN 0.187 nan 8.180 nan 0.000 0.498 154 L N -0.077 121.289 121.223 0.239 0.000 2.072 154 L HA -0.134 4.205 4.340 -0.001 0.000 0.205 154 L C 2.686 179.611 176.870 0.092 0.000 1.079 154 L CA 1.271 56.178 54.840 0.111 0.000 0.752 154 L CB -1.329 40.758 42.059 0.047 0.000 0.906 154 L HN -0.150 nan 8.230 nan 0.000 0.436 155 A N 0.261 123.125 122.820 0.073 0.000 1.902 155 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 155 A C 2.555 180.169 177.584 0.049 0.000 1.181 155 A CA 1.721 53.783 52.037 0.041 0.000 0.623 155 A CB -0.699 18.305 19.000 0.006 0.000 0.818 155 A HN 0.386 nan 8.150 nan 0.000 0.443 156 A N -0.021 122.838 122.820 0.064 0.000 1.883 156 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 156 A C 2.175 179.819 177.584 0.101 0.000 1.186 156 A CA 2.301 54.372 52.037 0.057 0.000 0.624 156 A CB -0.488 18.546 19.000 0.057 0.000 0.822 156 A HN 0.478 nan 8.150 nan 0.000 0.444 157 R N 0.372 120.958 120.500 0.142 0.000 2.091 157 R HA -0.076 4.263 4.340 -0.001 0.000 0.238 157 R C 2.022 178.381 176.300 0.098 0.000 1.136 157 R CA 2.098 58.276 56.100 0.130 0.000 0.959 157 R CB -0.970 29.400 30.300 0.116 0.000 0.856 157 R HN 0.401 nan 8.270 nan 0.000 0.437 158 A N 0.459 123.327 122.820 0.081 0.000 2.015 158 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 158 A C 1.507 179.137 177.584 0.076 0.000 1.163 158 A CA 1.360 53.438 52.037 0.068 0.000 0.646 158 A CB -0.254 18.778 19.000 0.054 0.000 0.806 158 A HN 0.393 nan 8.150 nan 0.000 0.448 159 E N -1.104 119.148 120.200 0.086 0.000 2.489 159 E HA 0.177 4.526 4.350 -0.001 0.000 0.193 159 E C 1.046 177.760 176.600 0.190 0.000 1.057 159 E CA 0.597 57.066 56.400 0.115 0.000 0.866 159 E CB -0.059 29.692 29.700 0.087 0.000 0.916 159 E HN 0.759 nan 8.360 nan 0.000 0.500 160 G N 1.229 110.129 108.800 0.167 0.000 2.149 160 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.235 160 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.235 160 G C 0.147 175.215 174.900 0.281 0.000 1.018 160 G CA 0.293 45.522 45.100 0.214 0.000 0.728 160 G HN 0.149 nan 8.290 nan 0.000 0.508 161 V N 0.611 120.621 119.914 0.159 0.000 2.384 161 V HA 0.746 4.865 4.120 -0.001 0.000 0.287 161 V C 1.088 177.255 176.094 0.121 0.000 1.020 161 V CA -0.139 62.197 62.300 0.060 0.000 0.850 161 V CB 1.566 33.312 31.823 -0.127 0.000 0.987 161 V HN 0.725 nan 8.190 nan 0.000 0.436 162 G N 3.645 112.555 108.800 0.182 0.000 2.415 162 G HA2 0.542 4.502 3.960 -0.001 0.000 0.269 162 G HA3 0.542 4.502 3.960 -0.001 0.000 0.269 162 G C -0.832 174.264 174.900 0.326 0.000 1.209 162 G CA -0.200 45.033 45.100 0.221 0.000 0.835 162 G HN 0.571 nan 8.290 nan 0.000 0.534 163 V N 0.597 120.656 119.914 0.242 0.000 2.789 163 V HA 0.865 4.984 4.120 -0.001 0.000 0.311 163 V C 0.395 176.497 176.094 0.012 0.000 1.073 163 V CA -0.392 61.913 62.300 0.009 0.000 0.921 163 V CB 2.183 33.719 31.823 -0.480 0.000 1.009 163 V HN 1.135 nan 8.190 nan 0.000 0.426 164 G N 2.114 110.925 108.800 0.017 0.000 2.687 164 G HA2 0.499 4.458 3.960 -0.001 0.000 0.301 164 G HA3 0.499 4.458 3.960 -0.001 0.000 0.301 164 G C -1.777 173.140 174.900 0.028 0.000 1.416 164 G CA -0.436 44.726 45.100 0.103 0.000 1.005 164 G HN 0.584 nan 8.290 nan 0.000 0.509 165 W N 3.639 124.842 121.300 -0.162 0.000 2.316 165 W HA 0.581 5.241 4.660 -0.000 0.000 0.311 165 W C -1.150 175.404 176.519 0.057 0.000 1.217 165 W CA -0.876 56.423 57.345 -0.077 0.000 1.199 165 W CB 1.631 31.070 29.460 -0.035 0.000 1.202 165 W HN 0.258 nan 8.180 nan 0.000 0.528 166 V N 6.356 126.632 119.914 0.604 0.000 2.376 166 V HA 0.138 4.257 4.120 -0.001 0.000 0.287 166 V C 0.618 176.864 176.094 0.255 0.000 1.015 166 V CA -0.325 62.186 62.300 0.352 0.000 0.834 166 V CB 1.175 33.164 31.823 0.277 0.000 1.001 166 V HN 0.613 nan 8.190 nan 0.000 0.428 167 S N 3.627 119.312 115.700 -0.025 0.000 2.629 167 S HA 0.383 4.853 4.470 -0.001 0.000 0.236 167 S C 0.273 174.477 174.600 -0.661 0.000 1.010 167 S CA -0.129 57.895 58.200 -0.293 0.000 0.981 167 S CB -0.063 63.090 63.200 -0.077 0.000 0.919 167 S HN 0.534 nan 8.310 nan 0.000 0.514 168 I N 4.129 124.361 120.570 -0.563 0.000 2.260 168 I HA 0.435 4.605 4.170 -0.001 0.000 0.297 168 I C -0.753 175.138 176.117 -0.377 0.000 1.143 168 I CA -0.394 60.702 61.300 -0.340 0.000 1.271 168 I CB -0.531 37.484 38.000 0.024 0.000 1.461 168 I HN 0.380 nan 8.210 nan 0.000 0.530 169 F N 2.843 122.762 119.950 -0.052 0.000 2.985 169 F HA 0.308 4.835 4.527 -0.001 0.000 0.332 169 F C -1.035 174.656 175.800 -0.182 0.000 1.126 169 F CA -1.402 56.522 58.000 -0.126 0.000 0.884 169 F CB 0.387 39.366 39.000 -0.034 0.000 1.361 169 F HN 0.035 nan 8.300 nan 0.000 0.450 170 H N 2.010 121.266 119.070 0.310 0.000 2.800 170 H HA 0.182 4.737 4.556 -0.002 0.000 0.291 170 H C 1.025 176.461 175.328 0.179 0.000 1.076 170 H CA 0.696 56.853 56.048 0.183 0.000 1.452 170 H CB 1.784 31.591 29.762 0.074 0.000 1.461 170 H HN 0.972 nan 8.280 nan 0.000 0.488 171 E N 2.858 123.232 120.200 0.290 0.000 2.070 171 E HA -0.227 4.122 4.350 -0.001 0.000 0.197 171 E C 1.763 178.420 176.600 0.096 0.000 1.004 171 E CA 1.803 58.323 56.400 0.201 0.000 0.805 171 E CB 0.294 30.113 29.700 0.198 0.000 0.744 171 E HN 0.672 nan 8.360 nan 0.000 0.451 172 S N 0.239 116.001 115.700 0.103 0.000 2.387 172 S HA -0.242 4.227 4.470 -0.001 0.000 0.230 172 S C 1.792 176.402 174.600 0.018 0.000 1.035 172 S CA 1.573 59.803 58.200 0.051 0.000 1.014 172 S CB -0.401 62.826 63.200 0.044 0.000 0.836 172 S HN 0.369 nan 8.310 nan 0.000 0.466 173 E N 0.607 120.821 120.200 0.025 0.000 2.072 173 E HA -0.021 4.328 4.350 -0.001 0.000 0.191 173 E C 2.015 178.567 176.600 -0.079 0.000 0.985 173 E CA 1.146 57.533 56.400 -0.021 0.000 0.801 173 E CB -0.159 29.541 29.700 -0.000 0.000 0.750 173 E HN 0.469 nan 8.360 nan 0.000 0.452 174 I N 1.360 121.845 120.570 -0.141 0.000 2.286 174 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 174 I C 2.002 178.079 176.117 -0.067 0.000 1.104 174 I CA 1.334 62.511 61.300 -0.204 0.000 1.397 174 I CB -0.806 36.953 38.000 -0.402 0.000 1.072 174 I HN 0.049 nan 8.210 nan 0.000 0.417 175 K N 1.055 121.437 120.400 -0.030 0.000 2.097 175 K HA -0.104 4.215 4.320 -0.001 0.000 0.206 175 K C 2.241 178.834 176.600 -0.012 0.000 1.049 175 K CA 1.508 57.791 56.287 -0.008 0.000 0.933 175 K CB -0.165 32.334 32.500 -0.001 0.000 0.717 175 K HN 0.279 nan 8.250 nan 0.000 0.442 176 A N 1.527 124.337 122.820 -0.017 0.000 1.902 176 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 176 A C 2.108 179.685 177.584 -0.013 0.000 1.181 176 A CA 1.269 53.297 52.037 -0.015 0.000 0.623 176 A CB -0.567 18.422 19.000 -0.017 0.000 0.818 176 A HN 0.172 nan 8.150 nan 0.000 0.443 177 I N -0.489 120.069 120.570 -0.020 0.000 2.286 177 I HA -0.214 3.955 4.170 -0.001 0.000 0.248 177 I C 1.818 177.942 176.117 0.012 0.000 1.115 177 I CA 1.131 62.425 61.300 -0.010 0.000 1.392 177 I CB -0.192 37.791 38.000 -0.029 0.000 1.065 177 I HN 0.256 nan 8.210 nan 0.000 0.418 178 L N 0.193 121.428 121.223 0.020 0.000 2.592 178 L HA 0.238 4.577 4.340 -0.001 0.000 0.227 178 L C 1.378 178.253 176.870 0.008 0.000 1.127 178 L CA 0.366 55.223 54.840 0.030 0.000 0.884 178 L CB -0.238 41.853 42.059 0.053 0.000 1.065 178 L HN 0.464 nan 8.230 nan 0.000 0.457 179 G N 1.506 110.305 108.800 -0.001 0.000 2.176 179 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.252 179 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.252 179 G C 0.213 175.101 174.900 -0.020 0.000 1.024 179 G CA -0.148 44.947 45.100 -0.008 0.000 0.755 179 G HN 0.326 nan 8.290 nan 0.000 0.507 180 I N 1.203 121.757 120.570 -0.026 0.000 2.533 180 I HA 0.182 4.351 4.170 -0.001 0.000 0.284 180 I C -1.215 174.854 176.117 -0.080 0.000 1.109 180 I CA -1.837 59.431 61.300 -0.054 0.000 1.412 180 I CB 0.612 38.586 38.000 -0.044 0.000 1.396 180 I HN -0.050 nan 8.210 nan 0.000 0.543 181 P HA -0.038 nan 4.420 nan 0.000 0.270 181 P C 0.361 177.550 177.300 -0.186 0.000 1.227 181 P CA -0.219 62.776 63.100 -0.174 0.000 0.788 181 P CB 0.469 31.970 31.700 -0.332 0.000 0.926 182 D N 0.794 121.141 120.400 -0.088 0.000 2.144 182 D HA -0.221 4.418 4.640 -0.001 0.000 0.200 182 D C 1.203 177.483 176.300 -0.034 0.000 0.978 182 D CA 1.744 55.724 54.000 -0.033 0.000 0.833 182 D CB -1.024 39.791 40.800 0.025 0.000 0.961 182 D HN 0.674 nan 8.370 nan 0.000 0.470 183 H N -0.427 118.641 119.070 -0.003 0.000 2.563 183 H HA 0.324 4.879 4.556 -0.002 0.000 0.272 183 H C 0.025 175.348 175.328 -0.009 0.000 1.005 183 H CA -0.166 55.878 56.048 -0.008 0.000 1.171 183 H CB -0.283 29.470 29.762 -0.015 0.000 1.351 183 H HN -0.043 nan 8.280 nan 0.000 0.602 184 V N 0.728 120.458 119.914 -0.308 0.000 2.555 184 V HA 0.248 4.367 4.120 -0.001 0.000 0.302 184 V C -0.101 175.944 176.094 -0.081 0.000 1.038 184 V CA -1.024 61.155 62.300 -0.201 0.000 0.887 184 V CB 1.911 33.556 31.823 -0.298 0.000 0.991 184 V HN 0.513 nan 8.190 nan 0.000 0.434 185 E N 3.662 123.849 120.200 -0.022 0.000 2.227 185 E HA 0.585 4.934 4.350 -0.001 0.000 0.268 185 E C -1.242 175.389 176.600 0.051 0.000 0.907 185 E CA -0.811 55.605 56.400 0.027 0.000 0.786 185 E CB 1.869 31.600 29.700 0.052 0.000 1.191 185 E HN 0.636 nan 8.360 nan 0.000 0.411 186 I N 5.213 125.838 120.570 0.093 0.000 2.352 186 I HA 0.076 4.245 4.170 -0.001 0.000 0.290 186 I C 1.112 177.343 176.117 0.190 0.000 1.036 186 I CA -0.281 61.098 61.300 0.132 0.000 1.336 186 I CB 1.400 39.511 38.000 0.185 0.000 1.407 186 I HN 0.550 nan 8.210 nan 0.000 0.497 187 V N 5.352 125.367 119.914 0.168 0.000 2.949 187 V HA 0.488 4.607 4.120 -0.001 0.000 0.245 187 V C 0.657 176.941 176.094 0.316 0.000 1.086 187 V CA 0.870 63.323 62.300 0.256 0.000 1.097 187 V CB 0.600 32.564 31.823 0.235 0.000 0.762 187 V HN 0.735 nan 8.190 nan 0.000 0.470 188 A N -0.761 122.083 122.820 0.039 0.000 2.572 188 A HA 0.611 4.930 4.320 -0.001 0.000 0.295 188 A C -1.996 175.497 177.584 -0.151 0.000 1.072 188 A CA -0.401 51.446 52.037 -0.317 0.000 0.691 188 A CB 1.387 19.544 19.000 -1.404 0.000 1.291 188 A HN 0.588 nan 8.150 nan 0.000 0.404 189 W N 4.201 125.359 121.300 -0.236 0.000 2.424 189 W HA 0.603 5.262 4.660 -0.002 0.000 0.318 189 W C -2.343 174.054 176.519 -0.204 0.000 1.016 189 W CA -0.574 56.734 57.345 -0.062 0.000 1.268 189 W CB 1.029 30.653 29.460 0.274 0.000 1.297 189 W HN 0.632 nan 8.180 nan 0.000 0.428 190 L N 5.982 126.858 121.223 -0.579 0.000 2.325 190 L HA 0.494 4.833 4.340 -0.001 0.000 0.278 190 L C -0.190 176.442 176.870 -0.396 0.000 1.023 190 L CA -0.687 53.887 54.840 -0.443 0.000 0.811 190 L CB 1.819 43.564 42.059 -0.524 0.000 1.249 190 L HN 0.219 nan 8.230 nan 0.000 0.431 191 C N 3.716 122.901 119.300 -0.191 0.000 2.303 191 C HA 0.710 5.170 4.460 -0.001 0.000 0.326 191 C C -0.060 174.677 174.990 -0.421 0.000 1.285 191 C CA -0.536 58.320 59.018 -0.271 0.000 1.675 191 C CB 0.729 28.404 27.740 -0.108 0.000 2.289 191 C HN 0.448 nan 8.230 nan 0.000 0.512 192 L N 2.984 123.872 121.223 -0.558 0.000 2.341 192 L HA 0.985 5.324 4.340 -0.001 0.000 0.267 192 L C 0.412 176.983 176.870 -0.498 0.000 1.009 192 L CA 0.250 54.845 54.840 -0.408 0.000 0.819 192 L CB 1.752 43.622 42.059 -0.314 0.000 1.323 192 L HN 0.934 nan 8.230 nan 0.000 0.425 193 G N 0.426 109.130 108.800 -0.160 0.000 2.404 193 G HA2 0.396 4.356 3.960 -0.001 0.000 0.298 193 G HA3 0.396 4.356 3.960 -0.001 0.000 0.298 193 G C -1.518 173.462 174.900 0.134 0.000 1.577 193 G CA -0.801 44.270 45.100 -0.049 0.000 0.847 193 G HN 0.118 nan 8.290 nan 0.000 0.598 194 F N 0.020 120.053 119.950 0.139 0.000 2.545 194 F HA 0.485 5.011 4.527 -0.001 0.000 0.348 194 F C 1.248 177.125 175.800 0.128 0.000 1.163 194 F CA 0.283 58.348 58.000 0.109 0.000 1.331 194 F CB 1.373 40.409 39.000 0.061 0.000 1.138 194 F HN 0.469 nan 8.300 nan 0.000 0.602 195 V N -1.185 118.914 119.914 0.309 0.000 2.971 195 V HA 0.516 4.635 4.120 -0.001 0.000 0.309 195 V C -0.745 175.417 176.094 0.113 0.000 1.130 195 V CA -0.935 61.462 62.300 0.161 0.000 0.964 195 V CB 1.919 33.795 31.823 0.089 0.000 1.029 195 V HN 0.708 nan 8.190 nan 0.000 0.427 196 D N 0.959 121.396 120.400 0.060 0.000 2.407 196 D HA 0.196 4.835 4.640 -0.001 0.000 0.208 196 D C 0.567 176.873 176.300 0.011 0.000 1.083 196 D CA 0.028 54.045 54.000 0.029 0.000 0.844 196 D CB 0.318 41.124 40.800 0.011 0.000 0.967 196 D HN 0.816 nan 8.370 nan 0.000 0.506 197 R N -0.150 120.353 120.500 0.004 0.000 2.668 197 R HA 0.722 5.061 4.340 -0.001 0.000 0.272 197 R C -1.532 174.757 176.300 -0.018 0.000 1.019 197 R CA -0.943 55.144 56.100 -0.022 0.000 0.894 197 R CB 1.482 31.749 30.300 -0.055 0.000 1.228 197 R HN -0.035 nan 8.270 nan 0.000 0.460 198 L N 1.704 122.915 121.223 -0.019 0.000 2.393 198 L HA 0.487 4.827 4.340 -0.001 0.000 0.260 198 L C -0.927 175.952 176.870 0.015 0.000 1.002 198 L CA -1.351 53.505 54.840 0.027 0.000 0.818 198 L CB 2.246 44.341 42.059 0.060 0.000 1.369 198 L HN 0.555 nan 8.230 nan 0.000 0.412 199 Y N 0.802 121.097 120.300 -0.009 0.000 2.397 199 Y HA 0.001 4.550 4.550 -0.002 0.000 0.335 199 Y C 1.375 177.274 175.900 -0.002 0.000 1.213 199 Y CA 0.357 58.453 58.100 -0.007 0.000 1.391 199 Y CB 0.866 39.321 38.460 -0.008 0.000 1.293 199 Y HN 0.546 nan 8.280 nan 0.000 0.557 200 Q N 1.480 121.371 119.800 0.153 0.000 2.424 200 Q HA -0.000 4.339 4.340 -0.001 0.000 0.204 200 Q C -0.312 175.741 176.000 0.088 0.000 0.933 200 Q CA 0.587 56.443 55.803 0.088 0.000 0.929 200 Q CB 0.332 29.099 28.738 0.049 0.000 1.037 200 Q HN 0.723 nan 8.270 nan 0.000 0.511 201 E N -0.193 120.083 120.200 0.126 0.000 2.446 201 E HA 0.438 4.788 4.350 -0.001 0.000 0.276 201 E C -2.931 173.689 176.600 0.033 0.000 0.969 201 E CA -2.666 53.773 56.400 0.065 0.000 0.800 201 E CB 1.362 31.094 29.700 0.054 0.000 1.341 201 E HN -0.301 nan 8.360 nan 0.000 0.460 202 P HA -0.057 nan 4.420 nan 0.000 0.262 202 P C -0.002 177.193 177.300 -0.175 0.000 1.182 202 P CA 0.369 63.422 63.100 -0.078 0.000 0.761 202 P CB 0.580 32.250 31.700 -0.051 0.000 0.795 203 E N 2.094 122.076 120.200 -0.362 0.000 2.153 203 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 203 E C 1.286 177.707 176.600 -0.299 0.000 0.988 203 E CA 1.015 57.032 56.400 -0.638 0.000 0.811 203 E CB -0.163 29.044 29.700 -0.820 0.000 0.746 203 E HN 0.271 nan 8.360 nan 0.000 0.466 204 L N 0.101 121.223 121.223 -0.169 0.000 2.376 204 L HA -0.052 4.288 4.340 -0.001 0.000 0.219 204 L C 2.024 178.916 176.870 0.037 0.000 1.133 204 L CA 1.332 56.144 54.840 -0.047 0.000 0.816 204 L CB -0.424 41.628 42.059 -0.011 0.000 0.933 204 L HN 0.142 nan 8.230 nan 0.000 0.449 205 A N -0.891 121.925 122.820 -0.008 0.000 1.878 205 A HA 0.056 4.375 4.320 -0.001 0.000 0.213 205 A C 2.472 180.067 177.584 0.018 0.000 1.192 205 A CA 1.128 53.175 52.037 0.016 0.000 0.619 205 A CB -0.761 18.241 19.000 0.003 0.000 0.837 205 A HN 0.311 nan 8.150 nan 0.000 0.446 206 A N 0.009 122.830 122.820 0.001 0.000 1.933 206 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 206 A C 1.869 179.478 177.584 0.043 0.000 1.175 206 A CA 1.684 53.745 52.037 0.040 0.000 0.628 206 A CB -0.380 18.677 19.000 0.095 0.000 0.814 206 A HN 0.482 nan 8.150 nan 0.000 0.444 207 K N -0.822 119.591 120.400 0.021 0.000 2.504 207 K HA 0.251 4.570 4.320 -0.001 0.000 0.199 207 K C 0.816 177.463 176.600 0.078 0.000 1.028 207 K CA 0.362 56.674 56.287 0.042 0.000 1.164 207 K CB -0.264 32.242 32.500 0.009 0.000 0.877 207 K HN 0.596 nan 8.250 nan 0.000 0.508 208 G N 1.273 110.115 108.800 0.070 0.000 2.249 208 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.273 208 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.273 208 G C 0.334 175.288 174.900 0.090 0.000 1.036 208 G CA 0.354 45.491 45.100 0.061 0.000 0.824 208 G HN 0.625 nan 8.290 nan 0.000 0.504 209 W N -0.180 121.086 121.300 -0.057 0.000 2.526 209 W HA 0.301 4.960 4.660 -0.001 0.000 0.294 209 W C 0.981 177.475 176.519 -0.043 0.000 1.181 209 W CA 1.177 58.483 57.345 -0.065 0.000 1.373 209 W CB 0.386 29.789 29.460 -0.096 0.000 1.112 209 W HN 0.280 nan 8.180 nan 0.000 0.545 210 R N 1.360 121.907 120.500 0.079 0.000 2.536 210 R HA 0.097 4.437 4.340 -0.001 0.000 0.269 210 R C -0.622 175.693 176.300 0.025 0.000 1.113 210 R CA -0.498 55.597 56.100 -0.007 0.000 0.948 210 R CB 1.470 31.808 30.300 0.063 0.000 1.237 210 R HN -0.151 nan 8.270 nan 0.000 0.441 211 Q N 1.872 121.668 119.800 -0.008 0.000 2.199 211 Q HA 0.282 4.622 4.340 -0.001 0.000 0.232 211 Q C -0.380 175.617 176.000 -0.005 0.000 0.969 211 Q CA -0.699 55.102 55.803 -0.004 0.000 0.925 211 Q CB 0.916 29.646 28.738 -0.014 0.000 1.198 211 Q HN 0.435 nan 8.270 nan 0.000 0.494 212 R N 0.605 121.100 120.500 -0.009 0.000 2.442 212 R HA 0.197 4.536 4.340 -0.001 0.000 0.291 212 R C -0.528 175.759 176.300 -0.021 0.000 1.069 212 R CA 0.130 56.221 56.100 -0.015 0.000 1.022 212 R CB -0.171 30.119 30.300 -0.017 0.000 0.976 212 R HN 0.469 nan 8.270 nan 0.000 0.443 213 L N 6.647 127.856 121.223 -0.025 0.000 2.395 213 L HA 0.386 4.725 4.340 -0.001 0.000 0.269 213 L C -1.632 175.213 176.870 -0.042 0.000 1.133 213 L CA -2.184 52.637 54.840 -0.031 0.000 0.812 213 L CB 0.819 42.859 42.059 -0.032 0.000 1.125 213 L HN 0.576 nan 8.230 nan 0.000 0.452 214 P HA -0.000 nan 4.420 nan 0.000 0.265 214 P C 0.417 177.672 177.300 -0.075 0.000 1.222 214 P CA -0.303 62.764 63.100 -0.055 0.000 0.767 214 P CB 0.752 32.421 31.700 -0.052 0.000 0.801 215 L N 4.914 126.092 121.223 -0.075 0.000 2.127 215 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 215 L C 2.041 178.834 176.870 -0.129 0.000 1.089 215 L CA 1.777 56.560 54.840 -0.095 0.000 0.757 215 L CB -0.911 41.101 42.059 -0.078 0.000 0.899 215 L HN 0.430 nan 8.230 nan 0.000 0.434 216 E N -1.371 118.761 120.200 -0.113 0.000 2.204 216 E HA -0.265 4.084 4.350 -0.001 0.000 0.195 216 E C 1.091 177.581 176.600 -0.183 0.000 0.990 216 E CA 1.562 57.885 56.400 -0.129 0.000 0.821 216 E CB -0.567 29.080 29.700 -0.089 0.000 0.750 216 E HN 0.508 nan 8.360 nan 0.000 0.477 217 D N 0.773 121.067 120.400 -0.176 0.000 2.317 217 D HA 0.035 4.674 4.640 -0.001 0.000 0.211 217 D C 1.772 177.838 176.300 -0.389 0.000 0.966 217 D CA 0.573 54.447 54.000 -0.210 0.000 0.876 217 D CB 0.071 40.796 40.800 -0.124 0.000 0.927 217 D HN 0.292 nan 8.370 nan 0.000 0.519 218 L N -0.188 120.801 121.223 -0.390 0.000 2.607 218 L HA 0.185 4.524 4.340 -0.001 0.000 0.228 218 L C 0.077 176.535 176.870 -0.687 0.000 1.123 218 L CA 0.004 54.544 54.840 -0.499 0.000 0.890 218 L CB 0.643 42.551 42.059 -0.252 0.000 1.103 218 L HN -0.237 nan 8.230 nan 0.000 0.468 219 V N 0.392 119.920 119.914 -0.644 0.000 2.417 219 V HA 0.399 4.518 4.120 -0.001 0.000 0.291 219 V C -0.394 175.356 176.094 -0.572 0.000 1.024 219 V CA -0.391 61.608 62.300 -0.502 0.000 0.861 219 V CB 1.492 33.170 31.823 -0.243 0.000 0.985 219 V HN -0.087 nan 8.190 nan 0.000 0.436 220 F N 1.840 121.694 119.950 -0.159 0.000 2.541 220 F HA 0.622 5.148 4.527 -0.002 0.000 0.331 220 F C 0.523 176.274 175.800 -0.082 0.000 1.057 220 F CA -1.175 56.728 58.000 -0.160 0.000 0.975 220 F CB 1.406 40.258 39.000 -0.247 0.000 1.246 220 F HN 0.311 nan 8.300 nan 0.000 0.484 221 E N 1.610 121.904 120.200 0.157 0.000 2.114 221 E HA 0.239 4.588 4.350 -0.001 0.000 0.266 221 E C 0.018 176.658 176.600 0.066 0.000 0.896 221 E CA -0.090 56.357 56.400 0.079 0.000 0.750 221 E CB 1.477 31.205 29.700 0.046 0.000 1.121 221 E HN 0.573 nan 8.360 nan 0.000 0.413 222 E N 0.541 120.781 120.200 0.066 0.000 5.171 222 E HA -0.218 4.131 4.350 -0.001 0.000 0.184 222 E C 0.542 177.179 176.600 0.062 0.000 1.101 222 E CA 2.000 58.433 56.400 0.055 0.000 2.026 222 E CB -1.143 28.578 29.700 0.035 0.000 1.810 222 E HN 0.644 nan 8.360 nan 0.000 0.414 223 G N -1.068 107.761 108.800 0.050 0.000 2.619 223 G HA2 0.427 4.386 3.960 -0.001 0.000 0.296 223 G HA3 0.427 4.386 3.960 -0.001 0.000 0.296 223 G C -1.345 173.525 174.900 -0.050 0.000 1.334 223 G CA -0.160 44.962 45.100 0.037 0.000 0.934 223 G HN 0.089 nan 8.290 nan 0.000 0.476 224 W N 1.101 122.266 121.300 -0.226 0.000 2.264 224 W HA 0.382 5.041 4.660 -0.002 0.000 0.331 224 W C 1.103 177.127 176.519 -0.825 0.000 1.364 224 W CA 1.663 58.686 57.345 -0.538 0.000 1.253 224 W CB 0.573 29.856 29.460 -0.295 0.000 1.215 224 W HN 1.521 nan 8.180 nan 0.000 0.561 225 G N 3.330 110.665 108.800 -2.442 0.000 2.184 225 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.264 225 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.264 225 G C -0.435 174.115 174.900 -0.582 0.000 0.975 225 G CA 0.211 44.487 45.100 -1.374 0.000 0.642 225 G HN 0.529 nan 8.290 nan 0.000 0.536 226 V N 2.142 121.787 119.914 -0.450 0.000 2.439 226 V HA 0.669 4.788 4.120 -0.001 0.000 0.282 226 V C 0.808 176.941 176.094 0.066 0.000 1.039 226 V CA -0.805 61.431 62.300 -0.106 0.000 0.913 226 V CB 1.491 33.275 31.823 -0.065 0.000 0.983 226 V HN 0.315 nan 8.190 nan 0.000 0.460 227 R N 0.000 120.535 120.500 0.058 0.000 2.786 227 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 227 R CA 0.000 56.142 56.100 0.070 0.000 0.921 227 R CB 0.000 30.328 30.300 0.046 0.000 0.687 227 R HN 0.000 nan 8.270 nan 0.000 0.535