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 3a6j_1_E DATA FIRST_RESID 3 DATA SEQUENCE KSVFVGELTW KEYEARVAAX XCVLMLPVGA LEQHGHHMCM NVDVLLPTAV DATA SEQUENCE CKRVAERIGA LVMPGLQYGY KSQQKSGGGN HFPGTTSLDG ATLTGTVQDI DATA SEQUENCE IRELARHGAR RLVLMNGHYQ NSMFIVEGID LALRELRYAG IQDFKVVVLS DATA SEQUENCE YWDFVKDPAV IQQLYPEGFL GWDIEHGGVF ETSLMLALYP DLVDLDRVVD DATA SEQUENCE HPPATFPPYD VFPVDPARTP APGTLSSAKT ASREKGELIL EVCVQGIADA DATA SEQUENCE IREEFPP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.613 176.600 0.021 0.000 0.988 3 K CA 0.000 56.294 56.287 0.011 0.000 0.838 3 K CB 0.000 32.500 32.500 0.000 0.000 1.064 4 S N 1.316 117.046 115.700 0.050 0.000 2.554 4 S HA -0.001 4.467 4.470 -0.003 0.000 0.290 4 S C 1.084 175.703 174.600 0.032 0.000 1.309 4 S CA 0.301 58.555 58.200 0.089 0.000 1.047 4 S CB 0.532 63.827 63.200 0.157 0.000 0.828 4 S HN 0.532 nan 8.310 nan 0.000 0.509 5 V N 2.428 122.312 119.914 -0.050 0.000 3.621 5 V HA 0.453 4.572 4.120 -0.003 0.000 0.285 5 V C 0.075 176.001 176.094 -0.280 0.000 1.346 5 V CA -0.104 62.076 62.300 -0.200 0.000 1.104 5 V CB -0.983 30.641 31.823 -0.331 0.000 0.913 5 V HN 0.625 nan 8.190 nan 0.000 0.432 6 F N 0.194 120.160 119.950 0.026 0.000 2.411 6 F HA 0.494 5.020 4.527 -0.002 0.000 0.355 6 F C 1.500 177.325 175.800 0.041 0.000 1.117 6 F CA -0.177 57.841 58.000 0.030 0.000 1.139 6 F CB 1.697 40.708 39.000 0.019 0.000 1.120 6 F HN -0.203 nan 8.300 nan 0.000 0.493 7 V N 3.314 123.351 119.914 0.205 0.000 2.332 7 V HA -0.277 3.841 4.120 -0.003 0.000 0.248 7 V C 2.348 178.500 176.094 0.097 0.000 1.055 7 V CA 2.359 64.747 62.300 0.147 0.000 1.038 7 V CB -1.129 30.753 31.823 0.099 0.000 0.651 7 V HN 1.074 nan 8.190 nan 0.000 0.450 8 G N -0.533 108.334 108.800 0.112 0.000 2.479 8 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.220 8 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.220 8 G C 1.298 176.233 174.900 0.059 0.000 1.115 8 G CA 0.666 45.801 45.100 0.059 0.000 0.757 8 G HN 0.629 nan 8.290 nan 0.000 0.560 9 E N -0.502 119.758 120.200 0.100 0.000 2.474 9 E HA 0.245 4.593 4.350 -0.003 0.000 0.195 9 E C 0.349 176.993 176.600 0.074 0.000 1.039 9 E CA -0.320 56.128 56.400 0.080 0.000 0.881 9 E CB 0.352 30.114 29.700 0.105 0.000 0.970 9 E HN 0.341 nan 8.360 nan 0.000 0.486 10 L N 1.060 122.332 121.223 0.082 0.000 2.358 10 L HA 0.288 4.627 4.340 -0.003 0.000 0.268 10 L C 0.840 177.748 176.870 0.063 0.000 1.032 10 L CA -0.814 54.070 54.840 0.075 0.000 0.805 10 L CB 1.343 43.471 42.059 0.115 0.000 1.253 10 L HN -0.014 nan 8.230 nan 0.000 0.452 11 T N -3.443 111.133 114.554 0.037 0.000 2.874 11 T HA 0.084 4.433 4.350 -0.003 0.000 0.281 11 T C 1.155 175.896 174.700 0.067 0.000 0.994 11 T CA -0.716 61.398 62.100 0.023 0.000 1.015 11 T CB 0.976 69.792 68.868 -0.085 0.000 1.028 11 T HN 0.802 nan 8.240 nan 0.000 0.523 12 W N 0.757 122.068 121.300 0.018 0.000 2.392 12 W HA 0.018 4.676 4.660 -0.003 0.000 0.279 12 W C 1.094 177.656 176.519 0.072 0.000 1.225 12 W CA 0.399 57.764 57.345 0.034 0.000 1.233 12 W CB -0.744 28.712 29.460 -0.007 0.000 1.122 12 W HN 0.471 nan 8.180 nan 0.000 0.561 13 K N 1.404 121.382 120.400 -0.703 0.000 2.057 13 K HA -0.121 4.198 4.320 -0.003 0.000 0.206 13 K C 1.896 178.345 176.600 -0.252 0.000 1.050 13 K CA 1.736 57.599 56.287 -0.707 0.000 0.935 13 K CB -0.493 31.520 32.500 -0.810 0.000 0.715 13 K HN 0.329 nan 8.250 nan 0.000 0.439 14 E N -0.547 119.561 120.200 -0.153 0.000 2.077 14 E HA -0.208 4.140 4.350 -0.003 0.000 0.193 14 E C 1.960 178.564 176.600 0.005 0.000 0.989 14 E CA 1.133 57.495 56.400 -0.062 0.000 0.800 14 E CB -0.270 29.412 29.700 -0.029 0.000 0.746 14 E HN 0.268 nan 8.360 nan 0.000 0.452 15 Y N 1.953 122.227 120.300 -0.044 0.000 2.114 15 Y HA -0.263 4.285 4.550 -0.002 0.000 0.284 15 Y C 2.290 178.181 175.900 -0.014 0.000 1.143 15 Y CA 2.077 60.169 58.100 -0.015 0.000 1.135 15 Y CB -0.136 38.329 38.460 0.008 0.000 0.980 15 Y HN -0.007 nan 8.280 nan 0.000 0.499 16 E N 0.040 120.270 120.200 0.050 0.000 2.070 16 E HA -0.288 4.060 4.350 -0.003 0.000 0.197 16 E C 2.281 178.814 176.600 -0.111 0.000 1.004 16 E CA 1.337 57.728 56.400 -0.015 0.000 0.805 16 E CB -0.394 29.391 29.700 0.142 0.000 0.744 16 E HN 0.580 nan 8.360 nan 0.000 0.451 17 A N 1.389 124.148 122.820 -0.101 0.000 1.883 17 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 17 A C 2.160 179.668 177.584 -0.126 0.000 1.186 17 A CA 1.421 53.398 52.037 -0.101 0.000 0.624 17 A CB -0.482 18.462 19.000 -0.094 0.000 0.822 17 A HN 0.139 nan 8.150 nan 0.000 0.444 18 R N -0.458 119.945 120.500 -0.162 0.000 2.096 18 R HA -0.076 4.262 4.340 -0.003 0.000 0.235 18 R C 2.040 178.207 176.300 -0.220 0.000 1.127 18 R CA 1.458 57.451 56.100 -0.178 0.000 0.968 18 R CB -1.187 29.007 30.300 -0.178 0.000 0.861 18 R HN 0.463 nan 8.270 nan 0.000 0.440 19 V N 0.788 120.517 119.914 -0.308 0.000 2.591 19 V HA -0.073 4.046 4.120 -0.003 0.000 0.249 19 V C 2.470 178.472 176.094 -0.154 0.000 1.053 19 V CA 1.350 63.491 62.300 -0.265 0.000 1.068 19 V CB -0.706 30.921 31.823 -0.326 0.000 0.689 19 V HN 0.250 nan 8.190 nan 0.000 0.462 20 A N 0.472 123.217 122.820 -0.125 0.000 1.940 20 A HA 0.044 4.362 4.320 -0.003 0.000 0.219 20 A C 1.766 179.307 177.584 -0.073 0.000 1.176 20 A CA 1.270 53.262 52.037 -0.075 0.000 0.631 20 A CB -0.669 18.297 19.000 -0.057 0.000 0.814 20 A HN 0.611 nan 8.150 nan 0.000 0.446 25 V N 6.121 125.897 119.914 -0.231 0.000 2.370 25 V HA 0.484 4.602 4.120 -0.003 0.000 0.279 25 V C 0.094 176.092 176.094 -0.160 0.000 1.029 25 V CA -0.244 61.885 62.300 -0.285 0.000 0.870 25 V CB 1.404 33.112 31.823 -0.193 0.000 0.984 25 V HN 0.715 nan 8.190 nan 0.000 0.451 26 L N 5.880 127.015 121.223 -0.146 0.000 2.322 26 L HA 0.651 4.989 4.340 -0.003 0.000 0.279 26 L C -0.244 176.629 176.870 0.004 0.000 1.036 26 L CA -0.353 54.472 54.840 -0.026 0.000 0.807 26 L CB 1.721 43.806 42.059 0.043 0.000 1.226 26 L HN 0.505 nan 8.230 nan 0.000 0.433 27 M N 4.542 124.156 119.600 0.023 0.000 2.326 27 M HA 0.434 4.912 4.480 -0.003 0.000 0.306 27 M C -1.394 174.940 176.300 0.057 0.000 1.054 27 M CA -0.672 54.648 55.300 0.034 0.000 0.922 27 M CB 2.685 35.283 32.600 -0.004 0.000 1.632 27 M HN 0.268 nan 8.290 nan 0.000 0.436 28 L N 5.687 126.953 121.223 0.071 0.000 2.372 28 L HA 0.659 4.997 4.340 -0.003 0.000 0.273 28 L C -2.760 174.156 176.870 0.077 0.000 0.989 28 L CA -1.547 53.342 54.840 0.082 0.000 0.841 28 L CB 1.618 43.732 42.059 0.092 0.000 1.225 28 L HN 0.299 nan 8.230 nan 0.000 0.414 29 P HA 0.287 nan 4.420 nan 0.000 0.280 29 P C -1.274 176.078 177.300 0.087 0.000 1.244 29 P CA -0.180 62.967 63.100 0.077 0.000 0.784 29 P CB 1.259 33.005 31.700 0.078 0.000 0.913 30 V N 3.526 123.502 119.914 0.103 0.000 2.380 30 V HA 0.599 4.717 4.120 -0.003 0.000 0.286 30 V C 0.749 176.939 176.094 0.160 0.000 1.015 30 V CA -0.147 62.226 62.300 0.123 0.000 0.834 30 V CB 1.056 32.958 31.823 0.131 0.000 1.009 30 V HN 0.759 nan 8.190 nan 0.000 0.428 31 G N 2.913 111.787 108.800 0.124 0.000 3.194 31 G HA2 0.979 4.937 3.960 -0.003 0.000 0.160 31 G HA3 0.979 4.937 3.960 -0.003 0.000 0.160 31 G C -0.395 174.528 174.900 0.039 0.000 1.267 31 G CA -0.085 45.094 45.100 0.132 0.000 0.962 31 G HN 1.275 nan 8.290 nan 0.000 0.612 32 A N -2.110 120.663 122.820 -0.078 0.000 2.522 32 A HA 0.540 4.858 4.320 -0.003 0.000 0.291 32 A C -2.252 175.215 177.584 -0.194 0.000 1.039 32 A CA -0.463 51.435 52.037 -0.232 0.000 0.643 32 A CB 0.983 19.566 19.000 -0.696 0.000 1.310 32 A HN 1.507 nan 8.150 nan 0.000 0.436 33 L N 1.063 122.170 121.223 -0.194 0.000 2.324 33 L HA 0.776 5.114 4.340 -0.003 0.000 0.274 33 L C -0.236 176.623 176.870 -0.018 0.000 1.012 33 L CA 0.259 55.022 54.840 -0.129 0.000 0.859 33 L CB 0.741 42.692 42.059 -0.181 0.000 1.224 33 L HN 0.786 nan 8.230 nan 0.000 0.429 34 E N 2.502 122.750 120.200 0.079 0.000 2.331 34 E HA 0.377 4.726 4.350 -0.003 0.000 0.275 34 E C -1.247 175.496 176.600 0.238 0.000 0.895 34 E CA -0.869 55.613 56.400 0.137 0.000 0.753 34 E CB 1.535 31.333 29.700 0.164 0.000 1.216 34 E HN 0.645 nan 8.360 nan 0.000 0.434 35 Q N 1.992 121.849 119.800 0.094 0.000 2.349 35 Q HA 0.067 4.406 4.340 -0.003 0.000 0.287 35 Q C -0.977 175.035 176.000 0.022 0.000 1.044 35 Q CA 0.856 56.693 55.803 0.056 0.000 0.918 35 Q CB 0.384 29.065 28.738 -0.095 0.000 1.242 35 Q HN 0.522 nan 8.270 nan 0.000 0.405 36 H N 1.679 120.722 119.070 -0.045 0.000 2.779 36 H HA 0.490 5.042 4.556 -0.007 0.000 0.230 36 H C 0.154 175.381 175.328 -0.168 0.000 1.365 36 H CA 0.415 56.364 56.048 -0.166 0.000 1.086 36 H CB 0.668 30.321 29.762 -0.181 0.000 2.038 36 H HN 1.115 nan 8.280 nan 0.000 0.558 37 G N -0.430 108.370 108.800 -0.000 0.000 2.725 37 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.220 37 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.220 37 G C 0.405 175.465 174.900 0.267 0.000 1.357 37 G CA -0.066 45.110 45.100 0.128 0.000 0.866 37 G HN 0.659 nan 8.290 nan 0.000 0.548 38 H N 0.164 119.348 119.070 0.190 0.000 2.535 38 H HA -0.001 4.569 4.556 0.023 0.000 0.273 38 H C 2.086 177.503 175.328 0.148 0.000 0.983 38 H CA 0.976 57.112 56.048 0.147 0.000 1.238 38 H CB 0.166 30.014 29.762 0.144 0.000 1.412 38 H HN 0.665 nan 8.280 nan 0.000 0.562 39 H N -0.756 118.405 119.070 0.152 0.000 2.592 39 H HA 0.246 4.799 4.556 -0.004 0.000 0.265 39 H C 0.446 175.815 175.328 0.068 0.000 0.955 39 H CA -0.015 56.088 56.048 0.091 0.000 1.175 39 H CB 0.442 30.239 29.762 0.058 0.000 1.433 39 H HN 0.174 nan 8.280 nan 0.000 0.537 40 M N 1.042 120.389 119.600 -0.422 0.000 2.658 40 M HA 0.329 4.808 4.480 -0.003 0.000 0.295 40 M C 0.047 176.268 176.300 -0.132 0.000 1.248 40 M CA -1.022 54.098 55.300 -0.300 0.000 0.843 40 M CB 3.066 35.410 32.600 -0.427 0.000 1.749 40 M HN 0.199 nan 8.290 nan 0.000 0.464 41 C N -0.360 118.873 119.300 -0.111 0.000 2.560 41 C HA 0.409 4.867 4.460 -0.003 0.000 0.334 41 C C 1.291 176.230 174.990 -0.085 0.000 1.404 41 C CA -0.568 58.402 59.018 -0.081 0.000 2.410 41 C CB -0.051 27.633 27.740 -0.094 0.000 2.268 41 C HN 0.998 nan 8.230 nan 0.000 0.673 42 M N 1.318 120.887 119.600 -0.053 0.000 2.428 42 M HA 0.085 4.563 4.480 -0.003 0.000 0.239 42 M C 1.295 177.549 176.300 -0.076 0.000 1.121 42 M CA 0.458 55.756 55.300 -0.004 0.000 1.019 42 M CB -0.678 31.944 32.600 0.036 0.000 1.485 42 M HN 0.922 nan 8.290 nan 0.000 0.484 43 N N -0.256 118.355 118.700 -0.147 0.000 2.279 43 N HA 0.086 4.824 4.740 -0.003 0.000 0.226 43 N C 0.880 176.276 175.510 -0.190 0.000 1.126 43 N CA -0.317 52.633 53.050 -0.166 0.000 0.846 43 N CB 0.347 38.727 38.487 -0.178 0.000 1.050 43 N HN -0.031 nan 8.380 nan 0.000 0.502 44 V N 1.414 121.159 119.914 -0.282 0.000 2.282 44 V HA -0.279 3.839 4.120 -0.003 0.000 0.249 44 V C 1.537 177.589 176.094 -0.069 0.000 1.057 44 V CA 1.947 64.085 62.300 -0.270 0.000 1.032 44 V CB -0.424 31.040 31.823 -0.599 0.000 0.645 44 V HN 0.414 nan 8.190 nan 0.000 0.447 45 D N -0.687 119.722 120.400 0.016 0.000 2.350 45 D HA -0.069 4.569 4.640 -0.003 0.000 0.216 45 D C 1.819 178.204 176.300 0.143 0.000 0.968 45 D CA 0.743 54.875 54.000 0.220 0.000 0.894 45 D CB 0.137 41.146 40.800 0.349 0.000 0.909 45 D HN 0.384 nan 8.370 nan 0.000 0.520 46 V N 0.091 120.017 119.914 0.021 0.000 2.521 46 V HA -0.030 4.088 4.120 -0.003 0.000 0.239 46 V C 2.523 178.601 176.094 -0.026 0.000 1.053 46 V CA 0.333 62.627 62.300 -0.010 0.000 1.073 46 V CB -0.169 31.606 31.823 -0.080 0.000 0.746 46 V HN 0.120 nan 8.190 nan 0.000 0.476 47 L N -0.190 120.982 121.223 -0.085 0.000 1.990 47 L HA -0.240 4.098 4.340 -0.003 0.000 0.213 47 L C 2.473 179.354 176.870 0.018 0.000 1.072 47 L CA 1.816 56.589 54.840 -0.111 0.000 0.755 47 L CB -0.665 41.219 42.059 -0.291 0.000 0.889 47 L HN 0.305 nan 8.230 nan 0.000 0.432 48 L N -0.254 120.981 121.223 0.020 0.000 1.976 48 L HA -0.146 4.192 4.340 -0.003 0.000 0.209 48 L C -0.024 176.698 176.870 -0.248 0.000 1.071 48 L CA 1.486 56.290 54.840 -0.061 0.000 0.746 48 L CB -2.177 39.885 42.059 0.004 0.000 0.890 48 L HN 0.251 nan 8.230 nan 0.000 0.432 49 P HA -0.132 nan 4.420 nan 0.000 0.218 49 P C 1.458 178.706 177.300 -0.087 0.000 1.149 49 P CA 1.500 64.467 63.100 -0.221 0.000 0.817 49 P CB -0.127 31.581 31.700 0.012 0.000 0.785 50 T N 0.242 114.792 114.554 -0.006 0.000 2.777 50 T HA -0.040 4.308 4.350 -0.003 0.000 0.266 50 T C 2.104 176.860 174.700 0.093 0.000 1.040 50 T CA 1.628 63.775 62.100 0.077 0.000 1.141 50 T CB -0.743 68.185 68.868 0.101 0.000 0.868 50 T HN 0.091 nan 8.240 nan 0.000 0.444 51 A N 0.911 123.769 122.820 0.064 0.000 1.933 51 A HA -0.020 4.298 4.320 -0.003 0.000 0.218 51 A C 2.544 180.116 177.584 -0.020 0.000 1.175 51 A CA 1.174 53.251 52.037 0.067 0.000 0.628 51 A CB -0.864 18.182 19.000 0.077 0.000 0.814 51 A HN 0.364 nan 8.150 nan 0.000 0.444 52 V N -1.157 118.697 119.914 -0.100 0.000 2.379 52 V HA -0.271 3.847 4.120 -0.003 0.000 0.245 52 V C 2.617 178.653 176.094 -0.097 0.000 1.044 52 V CA 1.846 64.070 62.300 -0.128 0.000 1.036 52 V CB -1.056 30.634 31.823 -0.222 0.000 0.664 52 V HN 0.700 nan 8.190 nan 0.000 0.453 53 C N -0.136 119.116 119.300 -0.079 0.000 2.413 53 C HA -0.188 4.270 4.460 -0.003 0.000 0.276 53 C C 2.838 177.756 174.990 -0.120 0.000 1.236 53 C CA 1.651 60.621 59.018 -0.080 0.000 1.735 53 C CB -0.859 26.855 27.740 -0.044 0.000 2.031 53 C HN 0.614 nan 8.230 nan 0.000 0.474 54 K N 0.539 120.878 120.400 -0.102 0.000 2.009 54 K HA -0.198 4.121 4.320 -0.003 0.000 0.210 54 K C 2.254 178.782 176.600 -0.121 0.000 1.049 54 K CA 1.633 57.818 56.287 -0.170 0.000 0.929 54 K CB -0.211 32.309 32.500 0.034 0.000 0.714 54 K HN 0.451 nan 8.250 nan 0.000 0.440 55 R N 0.028 120.486 120.500 -0.070 0.000 2.075 55 R HA -0.075 4.263 4.340 -0.003 0.000 0.232 55 R C 2.338 178.595 176.300 -0.073 0.000 1.126 55 R CA 1.300 57.363 56.100 -0.062 0.000 0.963 55 R CB -0.276 29.993 30.300 -0.051 0.000 0.858 55 R HN 0.063 nan 8.270 nan 0.000 0.435 56 V N 1.004 120.867 119.914 -0.085 0.000 2.358 56 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 56 V C 2.408 178.454 176.094 -0.081 0.000 1.047 56 V CA 1.959 64.209 62.300 -0.083 0.000 1.035 56 V CB -0.633 31.132 31.823 -0.096 0.000 0.658 56 V HN 0.417 nan 8.190 nan 0.000 0.452 57 A N -0.286 122.470 122.820 -0.107 0.000 1.902 57 A HA -0.256 4.062 4.320 -0.003 0.000 0.217 57 A C 2.140 179.662 177.584 -0.103 0.000 1.181 57 A CA 1.932 53.898 52.037 -0.119 0.000 0.623 57 A CB -0.477 18.407 19.000 -0.192 0.000 0.818 57 A HN 0.642 nan 8.150 nan 0.000 0.443 58 E N -0.548 119.592 120.200 -0.101 0.000 2.110 58 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 58 E C 2.323 178.892 176.600 -0.053 0.000 0.988 58 E CA 1.095 57.451 56.400 -0.073 0.000 0.804 58 E CB -0.163 29.500 29.700 -0.060 0.000 0.745 58 E HN 0.549 nan 8.360 nan 0.000 0.458 59 R N 0.534 121.004 120.500 -0.050 0.000 2.075 59 R HA -0.013 4.326 4.340 -0.003 0.000 0.226 59 R C 2.549 178.830 176.300 -0.032 0.000 1.114 59 R CA 1.272 57.350 56.100 -0.037 0.000 0.972 59 R CB -0.254 30.025 30.300 -0.034 0.000 0.869 59 R HN 0.316 nan 8.270 nan 0.000 0.437 60 I N -3.189 117.360 120.570 -0.036 0.000 3.860 60 I HA 0.366 4.534 4.170 -0.003 0.000 0.319 60 I C 0.562 176.659 176.117 -0.032 0.000 1.279 60 I CA 0.439 61.724 61.300 -0.025 0.000 1.220 60 I CB 0.572 38.564 38.000 -0.013 0.000 1.027 60 I HN 0.183 nan 8.210 nan 0.000 0.428 61 G N 1.909 110.682 108.800 -0.045 0.000 2.248 61 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.263 61 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.263 61 G C 0.087 174.950 174.900 -0.062 0.000 1.082 61 G CA 0.092 45.161 45.100 -0.052 0.000 0.863 61 G HN 0.932 nan 8.290 nan 0.000 0.495 62 A N -0.796 121.981 122.820 -0.072 0.000 2.284 62 A HA 0.977 5.295 4.320 -0.003 0.000 0.317 62 A C 0.081 177.609 177.584 -0.093 0.000 1.120 62 A CA -0.757 51.233 52.037 -0.078 0.000 0.900 62 A CB 1.166 20.127 19.000 -0.067 0.000 1.319 62 A HN 0.886 nan 8.150 nan 0.000 0.494 63 L N 0.173 121.352 121.223 -0.075 0.000 2.362 63 L HA 0.550 4.889 4.340 -0.003 0.000 0.271 63 L C -1.111 175.724 176.870 -0.058 0.000 1.002 63 L CA -0.961 53.843 54.840 -0.060 0.000 0.818 63 L CB 2.065 44.139 42.059 0.026 0.000 1.298 63 L HN 0.400 nan 8.230 nan 0.000 0.420 64 V N 3.331 123.173 119.914 -0.120 0.000 2.398 64 V HA 0.404 4.522 4.120 -0.003 0.000 0.286 64 V C 0.410 176.566 176.094 0.104 0.000 1.026 64 V CA -0.585 61.675 62.300 -0.067 0.000 0.868 64 V CB 1.535 33.196 31.823 -0.271 0.000 0.982 64 V HN 0.641 nan 8.190 nan 0.000 0.443 65 M N 5.056 124.727 119.600 0.119 0.000 2.247 65 M HA 0.405 4.884 4.480 -0.003 0.000 0.326 65 M C -2.357 174.035 176.300 0.153 0.000 1.134 65 M CA -2.205 53.176 55.300 0.134 0.000 1.136 65 M CB 0.325 32.992 32.600 0.112 0.000 1.454 65 M HN 0.277 nan 8.290 nan 0.000 0.467 66 P HA 0.076 nan 4.420 nan 0.000 0.265 66 P C 0.001 177.351 177.300 0.083 0.000 1.193 66 P CA 0.150 63.305 63.100 0.091 0.000 0.765 66 P CB 0.294 32.026 31.700 0.054 0.000 0.823 67 G N 2.921 111.764 108.800 0.072 0.000 2.539 67 G HA2 0.362 4.321 3.960 -0.003 0.000 0.258 67 G HA3 0.362 4.321 3.960 -0.003 0.000 0.258 67 G C -0.552 174.378 174.900 0.051 0.000 1.202 67 G CA -0.701 44.438 45.100 0.064 0.000 0.851 67 G HN 0.420 nan 8.290 nan 0.000 0.556 68 L N 1.720 122.981 121.223 0.063 0.000 2.313 68 L HA 0.136 4.474 4.340 -0.003 0.000 0.282 68 L C 1.252 178.140 176.870 0.031 0.000 1.092 68 L CA -0.564 54.320 54.840 0.073 0.000 0.831 68 L CB 1.389 43.506 42.059 0.097 0.000 1.159 68 L HN 0.553 nan 8.230 nan 0.000 0.442 69 Q N 2.560 122.358 119.800 -0.003 0.000 2.331 69 Q HA 0.039 4.377 4.340 -0.003 0.000 0.203 69 Q C -0.551 175.202 176.000 -0.412 0.000 0.944 69 Q CA 1.011 56.683 55.803 -0.218 0.000 0.892 69 Q CB 0.134 28.680 28.738 -0.319 0.000 0.983 69 Q HN 0.508 nan 8.270 nan 0.000 0.482 70 Y N -0.537 119.761 120.300 -0.004 0.000 2.376 70 Y HA 0.625 5.172 4.550 -0.006 0.000 0.340 70 Y C 0.740 176.637 175.900 -0.004 0.000 0.965 70 Y CA -0.809 57.278 58.100 -0.022 0.000 1.078 70 Y CB 1.902 40.351 38.460 -0.019 0.000 1.193 70 Y HN -0.102 nan 8.280 nan 0.000 0.452 71 G N 0.594 109.446 108.800 0.087 0.000 3.075 71 G HA2 0.292 4.251 3.960 -0.003 0.000 0.253 71 G HA3 0.292 4.251 3.960 -0.003 0.000 0.253 71 G C -1.774 173.230 174.900 0.173 0.000 1.353 71 G CA -0.708 44.475 45.100 0.139 0.000 1.051 71 G HN 0.490 nan 8.290 nan 0.000 0.553 72 Y N 0.775 121.176 120.300 0.169 0.000 2.426 72 Y HA 0.320 4.869 4.550 -0.000 0.000 0.344 72 Y C 1.163 177.171 175.900 0.180 0.000 1.256 72 Y CA -0.116 58.016 58.100 0.054 0.000 1.451 72 Y CB 0.518 38.957 38.460 -0.034 0.000 1.342 72 Y HN 0.359 nan 8.280 nan 0.000 0.600 73 K N 2.473 122.227 120.400 -1.076 0.000 2.530 73 K HA -0.015 4.304 4.320 -0.003 0.000 0.280 73 K C 0.173 176.670 176.600 -0.173 0.000 1.004 73 K CA 0.386 56.298 56.287 -0.624 0.000 1.071 73 K CB 0.166 32.178 32.500 -0.814 0.000 0.876 73 K HN 0.592 nan 8.250 nan 0.000 0.487 74 S N 3.049 118.761 115.700 0.020 0.000 2.537 74 S HA -0.017 4.451 4.470 -0.003 0.000 0.286 74 S C -0.372 174.272 174.600 0.073 0.000 1.299 74 S CA -0.546 57.708 58.200 0.091 0.000 1.067 74 S CB 0.394 63.623 63.200 0.048 0.000 0.864 74 S HN 0.303 nan 8.310 nan 0.000 0.494 75 Q N 3.153 122.991 119.800 0.064 0.000 2.282 75 Q HA 0.210 4.549 4.340 -0.003 0.000 0.260 75 Q C 0.914 176.884 176.000 -0.050 0.000 0.964 75 Q CA -0.443 55.407 55.803 0.079 0.000 0.880 75 Q CB 1.520 30.343 28.738 0.142 0.000 1.286 75 Q HN 0.939 nan 8.270 nan 0.000 0.445 76 Q N 2.844 122.605 119.800 -0.066 0.000 2.062 76 Q HA -0.225 4.113 4.340 -0.003 0.000 0.209 76 Q C 0.618 176.392 176.000 -0.375 0.000 0.996 76 Q CA 2.125 57.845 55.803 -0.138 0.000 0.859 76 Q CB 0.202 28.843 28.738 -0.163 0.000 0.920 76 Q HN 0.469 nan 8.270 nan 0.000 0.415 77 K N -0.291 119.724 120.400 -0.643 0.000 2.574 77 K HA -0.048 4.270 4.320 -0.003 0.000 0.193 77 K C 1.143 177.453 176.600 -0.483 0.000 1.035 77 K CA 1.017 56.712 56.287 -0.987 0.000 0.982 77 K CB 0.215 32.191 32.500 -0.873 0.000 0.795 77 K HN 0.278 nan 8.250 nan 0.000 0.491 78 S N -2.510 112.972 115.700 -0.364 0.000 2.904 78 S HA 0.212 4.681 4.470 -0.003 0.000 0.260 78 S C 0.820 175.170 174.600 -0.417 0.000 1.000 78 S CA -0.229 57.711 58.200 -0.433 0.000 1.274 78 S CB 1.209 64.002 63.200 -0.679 0.000 1.196 78 S HN 0.213 nan 8.310 nan 0.000 0.678 79 G N -0.323 108.237 108.800 -0.401 0.000 4.189 79 G HA2 0.501 4.459 3.960 -0.003 0.000 0.220 79 G HA3 0.501 4.459 3.960 -0.003 0.000 0.220 79 G C 0.917 175.511 174.900 -0.510 0.000 1.071 79 G CA 0.178 44.835 45.100 -0.738 0.000 0.854 79 G HN 1.381 nan 8.290 nan 0.000 0.426 80 G N -0.360 108.325 108.800 -0.192 0.000 2.498 80 G HA2 0.339 4.298 3.960 -0.003 0.000 0.229 80 G HA3 0.339 4.298 3.960 -0.003 0.000 0.229 80 G C 1.168 176.225 174.900 0.262 0.000 1.156 80 G CA 1.122 46.221 45.100 -0.002 0.000 0.680 80 G HN 2.449 nan 8.290 nan 0.000 0.512 81 G N -1.011 107.873 108.800 0.140 0.000 2.348 81 G HA2 0.347 4.305 3.960 -0.003 0.000 0.606 81 G HA3 0.347 4.305 3.960 -0.003 0.000 0.606 81 G C -0.331 174.714 174.900 0.242 0.000 1.466 81 G CA 0.366 45.659 45.100 0.321 0.000 0.950 81 G HN 1.060 nan 8.290 nan 0.000 0.657 82 N N -0.148 118.695 118.700 0.239 0.000 2.449 82 N HA 0.009 4.747 4.740 -0.003 0.000 0.191 82 N C 1.829 177.432 175.510 0.156 0.000 1.161 82 N CA 1.045 54.182 53.050 0.145 0.000 0.863 82 N CB -0.040 38.499 38.487 0.086 0.000 0.980 82 N HN 0.684 nan 8.380 nan 0.000 0.458 83 H N -2.018 117.143 119.070 0.151 0.000 2.551 83 H HA 0.052 4.607 4.556 -0.000 0.000 0.266 83 H C -0.101 175.243 175.328 0.025 0.000 0.964 83 H CA -0.156 55.924 56.048 0.053 0.000 1.180 83 H CB -0.539 29.210 29.762 -0.022 0.000 1.408 83 H HN 0.037 nan 8.280 nan 0.000 0.563 84 F N 2.893 122.560 119.950 -0.472 0.000 2.496 84 F HA 0.267 4.786 4.527 -0.014 0.000 0.344 84 F C -1.549 174.198 175.800 -0.089 0.000 1.155 84 F CA -1.821 56.013 58.000 -0.277 0.000 1.302 84 F CB 0.276 39.127 39.000 -0.249 0.000 1.159 84 F HN 0.047 nan 8.300 nan 0.000 0.595 85 P HA 0.285 nan 4.420 nan 0.000 0.274 85 P C 0.587 177.959 177.300 0.120 0.000 1.246 85 P CA 0.641 63.800 63.100 0.099 0.000 0.795 85 P CB 0.905 32.651 31.700 0.077 0.000 1.006 86 G N 0.282 109.133 108.800 0.085 0.000 2.708 86 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.229 86 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.229 86 G C 0.370 175.318 174.900 0.081 0.000 1.236 86 G CA 0.495 45.643 45.100 0.079 0.000 0.749 86 G HN 0.662 nan 8.290 nan 0.000 0.515 87 T N 2.677 117.284 114.554 0.088 0.000 2.866 87 T HA 0.439 4.787 4.350 -0.003 0.000 0.293 87 T C 0.152 174.897 174.700 0.075 0.000 1.005 87 T CA 1.378 63.522 62.100 0.073 0.000 1.162 87 T CB 0.665 69.573 68.868 0.067 0.000 0.968 87 T HN 0.489 nan 8.240 nan 0.000 0.530 88 T N 4.110 118.721 114.554 0.096 0.000 2.934 88 T HA 0.411 4.760 4.350 -0.003 0.000 0.328 88 T C -0.180 174.609 174.700 0.148 0.000 1.068 88 T CA -0.700 61.481 62.100 0.135 0.000 1.018 88 T CB 0.808 69.826 68.868 0.250 0.000 1.009 88 T HN 0.471 nan 8.240 nan 0.000 0.471 89 S N 3.048 118.776 115.700 0.045 0.000 2.593 89 S HA 0.685 5.154 4.470 -0.003 0.000 0.297 89 S C -0.021 174.554 174.600 -0.041 0.000 1.112 89 S CA -0.926 57.272 58.200 -0.004 0.000 1.043 89 S CB 1.086 64.230 63.200 -0.094 0.000 1.054 89 S HN 0.482 nan 8.310 nan 0.000 0.516 90 L N 1.451 122.657 121.223 -0.029 0.000 2.375 90 L HA 0.497 4.835 4.340 -0.003 0.000 0.268 90 L C -0.082 176.758 176.870 -0.051 0.000 1.058 90 L CA -1.072 53.745 54.840 -0.037 0.000 0.803 90 L CB 0.651 42.715 42.059 0.007 0.000 1.212 90 L HN 0.478 nan 8.230 nan 0.000 0.451 91 D N 0.570 120.950 120.400 -0.033 0.000 2.344 91 D HA 0.121 4.759 4.640 -0.003 0.000 0.244 91 D C 0.966 177.247 176.300 -0.032 0.000 1.134 91 D CA 0.254 54.253 54.000 -0.002 0.000 0.930 91 D CB 1.570 42.369 40.800 -0.002 0.000 1.175 91 D HN 0.683 nan 8.370 nan 0.000 0.437 92 G N 0.802 109.530 108.800 -0.119 0.000 2.446 92 G HA2 -0.260 3.699 3.960 -0.003 0.000 0.217 92 G HA3 -0.260 3.699 3.960 -0.003 0.000 0.217 92 G C 1.423 176.272 174.900 -0.085 0.000 1.168 92 G CA 1.267 46.031 45.100 -0.561 0.000 0.771 92 G HN 0.539 nan 8.290 nan 0.000 0.551 93 A N 0.277 123.106 122.820 0.017 0.000 1.908 93 A HA -0.059 4.259 4.320 -0.003 0.000 0.218 93 A C 2.551 180.153 177.584 0.030 0.000 1.181 93 A CA 2.585 54.651 52.037 0.048 0.000 0.627 93 A CB -0.994 18.029 19.000 0.038 0.000 0.818 93 A HN 0.334 nan 8.150 nan 0.000 0.445 94 T N 0.016 114.575 114.554 0.008 0.000 2.708 94 T HA -0.140 4.208 4.350 -0.003 0.000 0.266 94 T C 1.843 176.558 174.700 0.025 0.000 1.037 94 T CA 1.513 63.617 62.100 0.008 0.000 1.146 94 T CB -0.398 68.465 68.868 -0.009 0.000 0.865 94 T HN 0.322 nan 8.240 nan 0.000 0.435 95 L N 1.155 122.394 121.223 0.027 0.000 2.056 95 L HA -0.040 4.298 4.340 -0.003 0.000 0.207 95 L C 2.488 179.412 176.870 0.091 0.000 1.078 95 L CA 1.878 56.758 54.840 0.067 0.000 0.749 95 L CB -1.372 40.732 42.059 0.075 0.000 0.901 95 L HN 0.171 nan 8.230 nan 0.000 0.433 96 T N -0.418 114.201 114.554 0.109 0.000 2.720 96 T HA -0.127 4.221 4.350 -0.003 0.000 0.268 96 T C 1.671 176.408 174.700 0.061 0.000 1.037 96 T CA 1.363 63.531 62.100 0.113 0.000 1.144 96 T CB -0.878 68.074 68.868 0.141 0.000 0.864 96 T HN 0.607 nan 8.240 nan 0.000 0.444 97 G N 0.820 109.648 108.800 0.047 0.000 2.422 97 G HA2 -0.197 3.762 3.960 -0.003 0.000 0.218 97 G HA3 -0.197 3.762 3.960 -0.003 0.000 0.218 97 G C 1.717 176.630 174.900 0.022 0.000 1.146 97 G CA 1.390 46.506 45.100 0.026 0.000 0.769 97 G HN 0.446 nan 8.290 nan 0.000 0.547 98 T N 0.885 115.459 114.554 0.033 0.000 2.708 98 T HA -0.116 4.232 4.350 -0.003 0.000 0.266 98 T C 2.548 177.267 174.700 0.031 0.000 1.037 98 T CA 1.288 63.408 62.100 0.034 0.000 1.146 98 T CB -0.303 68.596 68.868 0.050 0.000 0.865 98 T HN 0.058 nan 8.240 nan 0.000 0.435 99 V N 1.519 121.458 119.914 0.041 0.000 2.343 99 V HA -0.215 3.903 4.120 -0.003 0.000 0.247 99 V C 2.639 178.731 176.094 -0.003 0.000 1.051 99 V CA 1.862 64.182 62.300 0.033 0.000 1.036 99 V CB -0.699 31.153 31.823 0.048 0.000 0.654 99 V HN 0.502 nan 8.190 nan 0.000 0.451 100 Q N -0.187 119.608 119.800 -0.010 0.000 2.050 100 Q HA -0.258 4.081 4.340 -0.003 0.000 0.202 100 Q C 1.959 177.928 176.000 -0.052 0.000 0.980 100 Q CA 2.143 57.922 55.803 -0.041 0.000 0.840 100 Q CB -0.124 28.598 28.738 -0.027 0.000 0.898 100 Q HN 0.625 nan 8.270 nan 0.000 0.424 101 D N 0.371 120.754 120.400 -0.028 0.000 2.117 101 D HA -0.146 4.493 4.640 -0.003 0.000 0.197 101 D C 1.914 178.189 176.300 -0.042 0.000 0.987 101 D CA 1.136 55.117 54.000 -0.031 0.000 0.829 101 D CB -0.187 40.605 40.800 -0.013 0.000 0.961 101 D HN 0.371 nan 8.370 nan 0.000 0.460 102 I N 0.631 121.186 120.570 -0.025 0.000 2.226 102 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 102 I C 2.386 178.476 176.117 -0.045 0.000 1.100 102 I CA 0.700 61.989 61.300 -0.017 0.000 1.374 102 I CB -0.117 37.895 38.000 0.021 0.000 1.057 102 I HN -0.047 nan 8.210 nan 0.000 0.413 103 I N 0.348 120.870 120.570 -0.080 0.000 2.226 103 I HA -0.310 3.859 4.170 -0.003 0.000 0.245 103 I C 2.799 178.773 176.117 -0.238 0.000 1.100 103 I CA 1.247 62.434 61.300 -0.188 0.000 1.374 103 I CB -0.441 37.375 38.000 -0.307 0.000 1.057 103 I HN 0.218 nan 8.210 nan 0.000 0.413 104 R N 1.016 121.408 120.500 -0.180 0.000 2.083 104 R HA -0.204 4.134 4.340 -0.003 0.000 0.237 104 R C 2.185 178.406 176.300 -0.132 0.000 1.137 104 R CA 1.632 57.643 56.100 -0.147 0.000 0.951 104 R CB -0.095 30.146 30.300 -0.097 0.000 0.851 104 R HN 0.309 nan 8.270 nan 0.000 0.434 105 E N 0.703 120.814 120.200 -0.149 0.000 2.072 105 E HA -0.173 4.175 4.350 -0.003 0.000 0.191 105 E C 2.172 178.462 176.600 -0.518 0.000 0.985 105 E CA 1.074 57.316 56.400 -0.263 0.000 0.801 105 E CB -0.182 29.397 29.700 -0.202 0.000 0.750 105 E HN 0.429 nan 8.360 nan 0.000 0.452 106 L N 0.530 121.590 121.223 -0.272 0.000 2.083 106 L HA -0.167 4.171 4.340 -0.003 0.000 0.209 106 L C 2.570 179.501 176.870 0.101 0.000 1.083 106 L CA 1.098 55.892 54.840 -0.077 0.000 0.752 106 L CB -0.548 41.641 42.059 0.217 0.000 0.899 106 L HN 0.064 nan 8.230 nan 0.000 0.433 107 A N 0.140 123.054 122.820 0.157 0.000 1.933 107 A HA -0.240 4.078 4.320 -0.003 0.000 0.218 107 A C 2.437 180.088 177.584 0.112 0.000 1.175 107 A CA 1.679 53.863 52.037 0.245 0.000 0.628 107 A CB -0.568 18.500 19.000 0.113 0.000 0.814 107 A HN 0.365 nan 8.150 nan 0.000 0.444 108 R N -0.814 119.689 120.500 0.005 0.000 2.096 108 R HA -0.181 4.157 4.340 -0.003 0.000 0.235 108 R C 1.828 178.221 176.300 0.154 0.000 1.127 108 R CA 1.841 57.963 56.100 0.038 0.000 0.968 108 R CB -0.489 29.805 30.300 -0.011 0.000 0.861 108 R HN 0.795 nan 8.270 nan 0.000 0.440 109 H N -1.904 117.250 119.070 0.140 0.000 2.491 109 H HA 0.035 4.589 4.556 -0.003 0.000 0.290 109 H C 1.155 176.544 175.328 0.101 0.000 1.050 109 H CA 0.359 56.508 56.048 0.168 0.000 1.309 109 H CB 0.355 30.297 29.762 0.300 0.000 1.392 109 H HN 0.615 nan 8.280 nan 0.000 0.554 110 G N -0.028 108.890 108.800 0.196 0.000 2.184 110 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.206 110 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.206 110 G C 0.372 175.292 174.900 0.034 0.000 0.995 110 G CA -0.101 45.056 45.100 0.095 0.000 0.651 110 G HN 0.610 nan 8.290 nan 0.000 0.511 111 A N -0.004 122.857 122.820 0.069 0.000 2.407 111 A HA 0.738 5.056 4.320 -0.003 0.000 0.248 111 A C 1.226 178.646 177.584 -0.273 0.000 1.082 111 A CA 0.484 52.480 52.037 -0.068 0.000 0.785 111 A CB 0.328 19.354 19.000 0.042 0.000 1.020 111 A HN 0.327 nan 8.150 nan 0.000 0.489 112 R N 0.374 120.530 120.500 -0.573 0.000 2.519 112 R HA 0.144 4.482 4.340 -0.003 0.000 0.375 112 R C -0.595 175.049 176.300 -1.094 0.000 0.926 112 R CA 0.143 55.666 56.100 -0.961 0.000 1.166 112 R CB 0.542 30.598 30.300 -0.407 0.000 1.626 112 R HN 0.777 nan 8.270 nan 0.000 0.529 113 R N 0.875 120.819 120.500 -0.928 0.000 2.483 113 R HA 0.450 4.788 4.340 -0.003 0.000 0.303 113 R C -1.372 174.544 176.300 -0.641 0.000 0.987 113 R CA -0.709 54.797 56.100 -0.989 0.000 0.881 113 R CB 2.018 31.520 30.300 -1.330 0.000 1.177 113 R HN -0.165 nan 8.270 nan 0.000 0.451 114 L N 2.860 123.930 121.223 -0.256 0.000 2.408 114 L HA 0.561 4.900 4.340 -0.003 0.000 0.268 114 L C -1.445 175.563 176.870 0.230 0.000 0.986 114 L CA -0.745 54.130 54.840 0.059 0.000 0.820 114 L CB 2.448 44.675 42.059 0.280 0.000 1.303 114 L HN 0.327 nan 8.230 nan 0.000 0.411 115 V N 6.122 126.145 119.914 0.181 0.000 2.378 115 V HA 0.452 4.571 4.120 -0.003 0.000 0.288 115 V C -0.272 175.893 176.094 0.119 0.000 1.016 115 V CA -0.460 61.952 62.300 0.186 0.000 0.840 115 V CB 1.520 33.439 31.823 0.160 0.000 0.994 115 V HN 0.595 nan 8.190 nan 0.000 0.431 116 L N 5.644 126.932 121.223 0.107 0.000 2.265 116 L HA 0.559 4.897 4.340 -0.003 0.000 0.289 116 L C -0.059 176.843 176.870 0.055 0.000 1.033 116 L CA -0.005 54.884 54.840 0.082 0.000 0.814 116 L CB 1.264 43.372 42.059 0.082 0.000 1.203 116 L HN 0.622 nan 8.230 nan 0.000 0.423 117 M N 5.393 125.022 119.600 0.048 0.000 2.047 117 M HA 0.248 4.726 4.480 -0.003 0.000 0.342 117 M C -0.393 175.937 176.300 0.050 0.000 1.058 117 M CA -0.177 55.141 55.300 0.030 0.000 0.991 117 M CB 0.601 33.212 32.600 0.018 0.000 1.474 117 M HN 0.577 nan 8.290 nan 0.000 0.419 118 N N 2.585 121.290 118.700 0.007 0.000 2.529 118 N HA 0.291 5.029 4.740 -0.003 0.000 0.278 118 N C 0.358 175.908 175.510 0.066 0.000 1.146 118 N CA 0.181 53.249 53.050 0.030 0.000 0.980 118 N CB 1.177 39.637 38.487 -0.045 0.000 1.124 118 N HN 0.920 nan 8.380 nan 0.000 0.458 119 G N 1.092 110.057 108.800 0.275 0.000 3.342 119 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.252 119 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.252 119 G C -0.481 174.872 174.900 0.755 0.000 1.011 119 G CA -0.023 45.414 45.100 0.561 0.000 0.869 119 G HN 0.722 nan 8.290 nan 0.000 0.514 120 H N -0.860 118.511 119.070 0.502 0.000 2.589 120 H HA 0.394 4.948 4.556 -0.002 0.000 0.335 120 H C 0.549 176.210 175.328 0.555 0.000 1.019 120 H CA -1.134 55.217 56.048 0.504 0.000 1.213 120 H CB 1.077 31.043 29.762 0.339 0.000 1.472 120 H HN -0.024 nan 8.280 nan 0.000 0.508 121 Y N 2.845 123.228 120.300 0.139 0.000 2.181 121 Y HA -0.286 4.262 4.550 -0.003 0.000 0.284 121 Y C 1.709 177.614 175.900 0.009 0.000 1.179 121 Y CA 2.122 60.293 58.100 0.118 0.000 1.179 121 Y CB 0.366 38.787 38.460 -0.065 0.000 0.973 121 Y HN 0.693 nan 8.280 nan 0.000 0.519 122 Q N -0.502 119.214 119.800 -0.139 0.000 2.435 122 Q HA -0.073 4.266 4.340 -0.003 0.000 0.207 122 Q C 1.365 177.560 176.000 0.325 0.000 0.956 122 Q CA 0.706 56.595 55.803 0.143 0.000 0.917 122 Q CB -0.385 28.511 28.738 0.262 0.000 0.997 122 Q HN 0.563 nan 8.270 nan 0.000 0.497 123 N N 0.945 119.822 118.700 0.296 0.000 2.270 123 N HA -0.048 4.690 4.740 -0.003 0.000 0.181 123 N C 1.618 177.264 175.510 0.225 0.000 1.016 123 N CA 0.789 54.051 53.050 0.353 0.000 0.870 123 N CB -0.104 38.578 38.487 0.326 0.000 0.979 123 N HN 0.080 nan 8.380 nan 0.000 0.431 124 S N 1.472 117.222 115.700 0.084 0.000 2.412 124 S HA -0.218 4.250 4.470 -0.003 0.000 0.246 124 S C 1.879 176.437 174.600 -0.070 0.000 1.073 124 S CA 1.475 59.666 58.200 -0.016 0.000 1.186 124 S CB -0.272 62.873 63.200 -0.091 0.000 1.084 124 S HN 0.291 nan 8.310 nan 0.000 0.434 125 M N -0.026 119.463 119.600 -0.185 0.000 2.213 125 M HA 0.045 4.524 4.480 -0.003 0.000 0.263 125 M C 1.865 177.894 176.300 -0.452 0.000 1.062 125 M CA 1.271 56.349 55.300 -0.370 0.000 1.105 125 M CB -1.551 30.718 32.600 -0.553 0.000 1.385 125 M HN 0.294 nan 8.290 nan 0.000 0.417 126 F N -0.135 119.758 119.950 -0.094 0.000 2.367 126 F HA -0.002 4.524 4.527 -0.002 0.000 0.298 126 F C 2.279 178.063 175.800 -0.026 0.000 1.094 126 F CA 0.564 58.519 58.000 -0.076 0.000 1.409 126 F CB -0.665 38.281 39.000 -0.091 0.000 1.064 126 F HN 0.025 nan 8.300 nan 0.000 0.528 127 I N -0.811 119.833 120.570 0.123 0.000 2.286 127 I HA -0.216 3.953 4.170 -0.003 0.000 0.245 127 I C 2.265 178.397 176.117 0.024 0.000 1.104 127 I CA 0.711 62.061 61.300 0.083 0.000 1.397 127 I CB -0.456 37.589 38.000 0.074 0.000 1.072 127 I HN -0.088 nan 8.210 nan 0.000 0.417 128 V N 0.908 120.809 119.914 -0.021 0.000 2.332 128 V HA -0.300 3.819 4.120 -0.003 0.000 0.248 128 V C 2.529 178.593 176.094 -0.049 0.000 1.055 128 V CA 2.250 64.523 62.300 -0.045 0.000 1.038 128 V CB -0.584 31.190 31.823 -0.082 0.000 0.651 128 V HN 0.436 nan 8.190 nan 0.000 0.450 129 E N 0.783 120.945 120.200 -0.064 0.000 2.106 129 E HA -0.109 4.240 4.350 -0.003 0.000 0.192 129 E C 2.183 178.772 176.600 -0.018 0.000 0.984 129 E CA 1.524 57.894 56.400 -0.050 0.000 0.806 129 E CB -0.740 28.926 29.700 -0.056 0.000 0.750 129 E HN 0.474 nan 8.360 nan 0.000 0.458 130 G N 0.713 109.519 108.800 0.009 0.000 2.418 130 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.217 130 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.217 130 G C 1.678 176.560 174.900 -0.029 0.000 1.158 130 G CA 0.999 46.102 45.100 0.006 0.000 0.771 130 G HN 0.325 nan 8.290 nan 0.000 0.545 131 I N 0.684 121.238 120.570 -0.027 0.000 2.179 131 I HA -0.145 4.024 4.170 -0.003 0.000 0.242 131 I C 2.444 178.521 176.117 -0.067 0.000 1.088 131 I CA 1.611 62.884 61.300 -0.045 0.000 1.357 131 I CB -0.270 37.722 38.000 -0.013 0.000 1.051 131 I HN 0.144 nan 8.210 nan 0.000 0.409 132 D N 1.035 121.401 120.400 -0.056 0.000 2.104 132 D HA -0.176 4.462 4.640 -0.003 0.000 0.194 132 D C 2.265 178.512 176.300 -0.088 0.000 0.994 132 D CA 1.378 55.338 54.000 -0.066 0.000 0.830 132 D CB -0.042 40.725 40.800 -0.055 0.000 0.959 132 D HN 0.210 nan 8.370 nan 0.000 0.452 133 L N -0.085 121.093 121.223 -0.075 0.000 2.083 133 L HA -0.101 4.237 4.340 -0.003 0.000 0.209 133 L C 2.584 179.381 176.870 -0.122 0.000 1.083 133 L CA 1.054 55.845 54.840 -0.082 0.000 0.752 133 L CB -0.577 41.456 42.059 -0.044 0.000 0.899 133 L HN 0.092 nan 8.230 nan 0.000 0.433 134 A N 0.300 123.044 122.820 -0.128 0.000 1.873 134 A HA -0.133 4.185 4.320 -0.003 0.000 0.215 134 A C 2.247 179.698 177.584 -0.221 0.000 1.186 134 A CA 1.250 53.181 52.037 -0.176 0.000 0.616 134 A CB -0.641 18.234 19.000 -0.208 0.000 0.823 134 A HN 0.340 nan 8.150 nan 0.000 0.442 135 L N -0.936 120.167 121.223 -0.200 0.000 2.083 135 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 135 L C 2.782 179.522 176.870 -0.216 0.000 1.083 135 L CA 1.616 56.347 54.840 -0.182 0.000 0.752 135 L CB -0.501 41.492 42.059 -0.110 0.000 0.899 135 L HN 0.503 nan 8.230 nan 0.000 0.433 136 R N 0.694 121.041 120.500 -0.256 0.000 2.073 136 R HA -0.197 4.142 4.340 -0.003 0.000 0.234 136 R C 2.063 177.914 176.300 -0.748 0.000 1.134 136 R CA 1.772 57.621 56.100 -0.418 0.000 0.952 136 R CB -0.112 29.985 30.300 -0.338 0.000 0.850 136 R HN 0.413 nan 8.270 nan 0.000 0.433 137 E N 0.496 120.385 120.200 -0.518 0.000 2.077 137 E HA -0.184 4.164 4.350 -0.003 0.000 0.193 137 E C 2.164 178.631 176.600 -0.223 0.000 0.989 137 E CA 1.305 57.472 56.400 -0.389 0.000 0.800 137 E CB -0.110 29.517 29.700 -0.121 0.000 0.746 137 E HN 0.380 nan 8.360 nan 0.000 0.452 138 L N 0.644 121.752 121.223 -0.191 0.000 2.079 138 L HA -0.196 4.142 4.340 -0.003 0.000 0.210 138 L C 2.760 179.592 176.870 -0.065 0.000 1.081 138 L CA 1.039 55.819 54.840 -0.100 0.000 0.752 138 L CB -0.380 41.614 42.059 -0.109 0.000 0.896 138 L HN 0.093 nan 8.230 nan 0.000 0.433 139 R N -0.674 119.744 120.500 -0.137 0.000 2.096 139 R HA -0.197 4.141 4.340 -0.003 0.000 0.235 139 R C 2.361 178.689 176.300 0.048 0.000 1.127 139 R CA 1.466 57.526 56.100 -0.068 0.000 0.968 139 R CB -0.186 30.043 30.300 -0.119 0.000 0.861 139 R HN 0.248 nan 8.270 nan 0.000 0.440 140 Y N -0.309 119.988 120.300 -0.004 0.000 2.315 140 Y HA -0.077 4.471 4.550 -0.003 0.000 0.288 140 Y C 1.992 177.892 175.900 0.000 0.000 1.154 140 Y CA 0.755 58.853 58.100 -0.003 0.000 1.229 140 Y CB -0.472 37.983 38.460 -0.008 0.000 0.980 140 Y HN 0.147 nan 8.280 nan 0.000 0.540 141 A N -0.958 121.950 122.820 0.147 0.000 2.379 141 A HA 0.489 4.807 4.320 -0.003 0.000 0.236 141 A C 2.018 179.641 177.584 0.065 0.000 1.272 141 A CA 0.597 52.687 52.037 0.088 0.000 0.886 141 A CB -0.903 18.135 19.000 0.064 0.000 0.962 141 A HN 0.524 nan 8.150 nan 0.000 0.504 142 G N -0.484 108.356 108.800 0.068 0.000 2.162 142 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.260 142 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.260 142 G C 0.118 175.045 174.900 0.045 0.000 0.976 142 G CA 0.438 45.570 45.100 0.053 0.000 0.655 142 G HN 0.525 nan 8.290 nan 0.000 0.533 143 I N 0.722 121.319 120.570 0.044 0.000 2.301 143 I HA 0.281 4.449 4.170 -0.003 0.000 0.292 143 I C 1.065 177.214 176.117 0.052 0.000 1.046 143 I CA -0.025 61.307 61.300 0.054 0.000 1.282 143 I CB 1.243 39.283 38.000 0.066 0.000 1.409 143 I HN 0.137 nan 8.210 nan 0.000 0.484 144 Q N 3.977 123.813 119.800 0.060 0.000 2.118 144 Q HA 0.045 4.383 4.340 -0.003 0.000 0.219 144 Q C -0.038 176.010 176.000 0.080 0.000 0.794 144 Q CA -0.042 55.797 55.803 0.060 0.000 1.035 144 Q CB 0.764 29.526 28.738 0.039 0.000 1.177 144 Q HN 0.728 nan 8.270 nan 0.000 0.478 145 D N -0.449 120.008 120.400 0.095 0.000 2.424 145 D HA 0.004 4.642 4.640 -0.003 0.000 0.220 145 D C -0.223 176.137 176.300 0.100 0.000 1.150 145 D CA -0.404 53.644 54.000 0.080 0.000 0.831 145 D CB -0.181 40.645 40.800 0.043 0.000 0.981 145 D HN -0.028 nan 8.370 nan 0.000 0.500 146 F N 2.081 122.042 119.950 0.019 0.000 2.411 146 F HA 0.360 4.885 4.527 -0.003 0.000 0.355 146 F C 0.164 175.996 175.800 0.054 0.000 1.117 146 F CA -0.819 57.193 58.000 0.021 0.000 1.139 146 F CB 1.051 40.053 39.000 0.004 0.000 1.120 146 F HN -0.277 nan 8.300 nan 0.000 0.493 147 K N 5.464 125.972 120.400 0.179 0.000 2.270 147 K HA 0.714 5.032 4.320 -0.003 0.000 0.255 147 K C -1.946 174.899 176.600 0.408 0.000 0.936 147 K CA -0.691 55.777 56.287 0.302 0.000 0.809 147 K CB 1.652 34.345 32.500 0.322 0.000 1.131 147 K HN 0.492 nan 8.250 nan 0.000 0.427 148 V N 3.757 123.890 119.914 0.364 0.000 2.604 148 V HA 0.434 4.552 4.120 -0.003 0.000 0.305 148 V C -0.783 175.441 176.094 0.217 0.000 1.043 148 V CA -0.962 61.543 62.300 0.342 0.000 0.888 148 V CB 1.858 33.841 31.823 0.265 0.000 0.995 148 V HN 0.532 nan 8.190 nan 0.000 0.429 149 V N 4.764 124.811 119.914 0.221 0.000 2.448 149 V HA 0.575 4.693 4.120 -0.003 0.000 0.295 149 V C -0.404 175.748 176.094 0.097 0.000 1.025 149 V CA -0.574 61.779 62.300 0.089 0.000 0.859 149 V CB 1.941 33.771 31.823 0.011 0.000 0.988 149 V HN 0.643 nan 8.190 nan 0.000 0.431 150 V N 7.846 127.794 119.914 0.056 0.000 2.680 150 V HA 0.900 5.018 4.120 -0.003 0.000 0.309 150 V C -1.116 174.990 176.094 0.020 0.000 1.052 150 V CA -0.391 61.934 62.300 0.041 0.000 0.908 150 V CB 1.756 33.595 31.823 0.027 0.000 1.001 150 V HN 0.878 nan 8.190 nan 0.000 0.431 151 L N 3.462 124.687 121.223 0.004 0.000 2.710 151 L HA 0.780 5.118 4.340 -0.003 0.000 0.260 151 L C -0.783 176.001 176.870 -0.144 0.000 0.993 151 L CA -0.441 54.388 54.840 -0.019 0.000 0.877 151 L CB 1.810 43.957 42.059 0.147 0.000 1.461 151 L HN 0.388 nan 8.230 nan 0.000 0.413 152 S N 0.256 115.749 115.700 -0.344 0.000 2.433 152 S HA 0.350 4.818 4.470 -0.003 0.000 0.310 152 S C 0.381 174.511 174.600 -0.784 0.000 1.097 152 S CA -0.300 57.395 58.200 -0.841 0.000 1.103 152 S CB 0.671 63.020 63.200 -1.419 0.000 0.992 152 S HN 0.832 nan 8.310 nan 0.000 0.469 153 Y N 1.896 121.862 120.300 -0.558 0.000 2.298 153 Y HA -0.203 4.345 4.550 -0.004 0.000 0.287 153 Y C 1.625 177.467 175.900 -0.097 0.000 1.164 153 Y CA 1.427 59.392 58.100 -0.225 0.000 1.229 153 Y CB -0.761 37.644 38.460 -0.092 0.000 0.977 153 Y HN 0.832 nan 8.280 nan 0.000 0.538 154 W N 1.041 121.856 121.300 -0.808 0.000 2.425 154 W HA 0.045 4.703 4.660 -0.003 0.000 0.277 154 W C 1.095 177.119 176.519 -0.825 0.000 1.231 154 W CA 0.622 57.339 57.345 -1.046 0.000 1.248 154 W CB -0.950 27.278 29.460 -2.052 0.000 1.117 154 W HN -0.056 nan 8.180 nan 0.000 0.568 155 D N 0.756 120.866 120.400 -0.484 0.000 2.309 155 D HA -0.156 4.482 4.640 -0.003 0.000 0.212 155 D C 1.343 177.611 176.300 -0.053 0.000 0.968 155 D CA 1.080 54.983 54.000 -0.161 0.000 0.882 155 D CB -0.589 40.087 40.800 -0.207 0.000 0.918 155 D HN 0.231 nan 8.370 nan 0.000 0.503 156 F N 0.280 120.200 119.950 -0.050 0.000 2.780 156 F HA 0.007 4.532 4.527 -0.003 0.000 0.299 156 F C 1.105 176.975 175.800 0.117 0.000 1.146 156 F CA 0.136 58.159 58.000 0.039 0.000 1.428 156 F CB 0.226 39.252 39.000 0.043 0.000 1.115 156 F HN -0.291 nan 8.300 nan 0.000 0.583 157 V N 1.510 121.617 119.914 0.323 0.000 2.299 157 V HA 0.080 4.198 4.120 -0.003 0.000 0.255 157 V C 0.572 176.838 176.094 0.287 0.000 1.100 157 V CA 0.130 62.651 62.300 0.369 0.000 0.938 157 V CB 0.182 32.350 31.823 0.576 0.000 1.139 157 V HN 0.271 nan 8.190 nan 0.000 0.490 158 K N 1.292 121.787 120.400 0.159 0.000 2.435 158 K HA 0.153 4.472 4.320 -0.003 0.000 0.199 158 K C 0.472 177.088 176.600 0.026 0.000 1.153 158 K CA -0.340 55.982 56.287 0.058 0.000 0.974 158 K CB 0.499 33.012 32.500 0.021 0.000 0.997 158 K HN 0.569 nan 8.250 nan 0.000 0.547 159 D N 2.650 123.088 120.400 0.063 0.000 2.502 159 D HA -0.019 4.619 4.640 -0.003 0.000 0.249 159 D C -1.803 174.519 176.300 0.037 0.000 1.188 159 D CA -1.294 52.736 54.000 0.050 0.000 0.890 159 D CB 1.099 41.941 40.800 0.070 0.000 1.140 159 D HN -0.135 nan 8.370 nan 0.000 0.505 160 P HA -0.237 nan 4.420 nan 0.000 0.216 160 P C 0.940 178.261 177.300 0.035 0.000 1.154 160 P CA 1.907 65.012 63.100 0.009 0.000 0.865 160 P CB 0.085 31.788 31.700 0.005 0.000 0.789 161 A N -0.781 122.063 122.820 0.040 0.000 1.883 161 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 161 A C 2.341 179.965 177.584 0.067 0.000 1.186 161 A CA 2.145 54.211 52.037 0.048 0.000 0.624 161 A CB -1.743 17.282 19.000 0.042 0.000 0.822 161 A HN 0.042 nan 8.150 nan 0.000 0.444 162 V N 0.571 120.535 119.914 0.082 0.000 2.295 162 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 162 V C 2.452 178.635 176.094 0.149 0.000 1.049 162 V CA 1.723 64.092 62.300 0.115 0.000 1.024 162 V CB -0.721 31.188 31.823 0.143 0.000 0.648 162 V HN 0.509 nan 8.190 nan 0.000 0.447 163 I N 0.110 120.764 120.570 0.140 0.000 2.163 163 I HA -0.273 3.896 4.170 -0.003 0.000 0.243 163 I C 2.577 178.826 176.117 0.221 0.000 1.085 163 I CA 1.921 63.332 61.300 0.186 0.000 1.347 163 I CB -1.172 36.835 38.000 0.012 0.000 1.044 163 I HN 0.405 nan 8.210 nan 0.000 0.408 164 Q N 1.024 120.902 119.800 0.130 0.000 2.084 164 Q HA -0.205 4.134 4.340 -0.003 0.000 0.202 164 Q C 2.218 178.280 176.000 0.103 0.000 0.978 164 Q CA 1.673 57.544 55.803 0.114 0.000 0.844 164 Q CB -0.262 28.518 28.738 0.070 0.000 0.898 164 Q HN 0.475 nan 8.270 nan 0.000 0.426 165 Q N -0.657 119.195 119.800 0.086 0.000 2.096 165 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 165 Q C 2.016 178.039 176.000 0.038 0.000 0.982 165 Q CA 1.618 57.456 55.803 0.058 0.000 0.850 165 Q CB -0.075 28.698 28.738 0.058 0.000 0.901 165 Q HN 0.412 nan 8.270 nan 0.000 0.422 166 L N -1.499 119.758 121.223 0.057 0.000 2.102 166 L HA -0.066 4.272 4.340 -0.003 0.000 0.202 166 L C 0.336 177.054 176.870 -0.253 0.000 1.076 166 L CA 0.631 55.414 54.840 -0.095 0.000 0.761 166 L CB 0.093 42.115 42.059 -0.061 0.000 0.921 166 L HN 0.179 nan 8.230 nan 0.000 0.444 167 Y N 0.072 120.431 120.300 0.098 0.000 2.836 167 Y HA 0.255 4.803 4.550 -0.003 0.000 0.359 167 Y C -1.512 174.416 175.900 0.047 0.000 1.060 167 Y CA -2.544 55.601 58.100 0.075 0.000 1.161 167 Y CB -0.228 38.292 38.460 0.101 0.000 1.225 167 Y HN -0.024 nan 8.280 nan 0.000 0.621 168 P HA -0.232 nan 4.420 nan 0.000 0.217 168 P C 0.398 177.745 177.300 0.078 0.000 1.148 168 P CA 1.675 64.823 63.100 0.081 0.000 0.834 168 P CB 0.527 32.252 31.700 0.041 0.000 0.783 169 E N -0.551 119.702 120.200 0.088 0.000 2.489 169 E HA 0.313 4.661 4.350 -0.003 0.000 0.193 169 E C 0.736 177.370 176.600 0.057 0.000 1.057 169 E CA 0.145 56.580 56.400 0.058 0.000 0.866 169 E CB 0.029 29.753 29.700 0.039 0.000 0.916 169 E HN 0.262 nan 8.360 nan 0.000 0.500 170 G N 1.711 110.570 108.800 0.098 0.000 2.697 170 G HA2 -0.166 3.793 3.960 -0.003 0.000 0.684 170 G HA3 -0.166 3.793 3.960 -0.003 0.000 0.684 170 G C -1.020 173.891 174.900 0.019 0.000 1.274 170 G CA -1.055 44.080 45.100 0.058 0.000 0.806 170 G HN 0.104 nan 8.290 nan 0.000 0.644 171 F N 2.490 122.292 119.950 -0.247 0.000 2.538 171 F HA 0.497 5.022 4.527 -0.003 0.000 0.371 171 F C 1.519 177.022 175.800 -0.495 0.000 1.087 171 F CA -0.761 56.888 58.000 -0.586 0.000 1.250 171 F CB 0.596 39.269 39.000 -0.545 0.000 1.110 171 F HN 0.371 nan 8.300 nan 0.000 0.570 172 L N 4.973 125.480 121.223 -1.194 0.000 2.529 172 L HA 0.325 4.663 4.340 -0.003 0.000 0.223 172 L C 0.949 177.149 176.870 -1.117 0.000 1.113 172 L CA 0.382 54.699 54.840 -0.872 0.000 0.861 172 L CB -0.968 40.781 42.059 -0.516 0.000 1.012 172 L HN 0.948 nan 8.230 nan 0.000 0.461 173 G N -1.387 106.085 108.800 -2.213 0.000 2.784 173 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.686 173 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.686 173 G C -0.324 173.967 174.900 -1.014 0.000 1.156 173 G CA -0.567 43.629 45.100 -1.507 0.000 0.757 173 G HN 0.246 nan 8.290 nan 0.000 0.642 174 W N 0.411 121.511 121.300 -0.333 0.000 2.421 174 W HA -0.041 4.617 4.660 -0.005 0.000 0.270 174 W C 2.397 178.599 176.519 -0.529 0.000 1.233 174 W CA 0.890 58.017 57.345 -0.365 0.000 1.226 174 W CB 0.099 29.399 29.460 -0.268 0.000 1.121 174 W HN 0.826 nan 8.180 nan 0.000 0.579 175 D N 1.135 121.323 120.400 -0.354 0.000 2.103 175 D HA -0.193 4.446 4.640 -0.003 0.000 0.199 175 D C 1.779 177.817 176.300 -0.436 0.000 0.978 175 D CA 1.476 55.037 54.000 -0.731 0.000 0.829 175 D CB -1.269 39.215 40.800 -0.527 0.000 0.981 175 D HN 0.415 nan 8.370 nan 0.000 0.464 176 I N -1.323 119.077 120.570 -0.285 0.000 3.735 176 I HA 0.139 4.307 4.170 -0.003 0.000 0.310 176 I C 1.689 177.751 176.117 -0.091 0.000 1.270 176 I CA 0.269 61.486 61.300 -0.137 0.000 1.207 176 I CB 0.010 37.951 38.000 -0.099 0.000 1.013 176 I HN -0.229 nan 8.210 nan 0.000 0.452 177 E N 1.514 121.640 120.200 -0.123 0.000 2.347 177 E HA -0.222 4.126 4.350 -0.003 0.000 0.196 177 E C 0.867 177.524 176.600 0.095 0.000 1.008 177 E CA 0.449 56.864 56.400 0.024 0.000 0.852 177 E CB -0.636 29.121 29.700 0.094 0.000 0.783 177 E HN 0.696 nan 8.360 nan 0.000 0.505 178 H N -0.005 119.029 119.070 -0.060 0.000 3.237 178 H HA 0.087 4.640 4.556 -0.005 0.000 0.263 178 H C 1.164 176.519 175.328 0.045 0.000 0.854 178 H CA 1.465 57.490 56.048 -0.039 0.000 1.416 178 H CB -0.553 29.128 29.762 -0.136 0.000 1.432 178 H HN 0.354 nan 8.280 nan 0.000 0.529 179 G N 2.897 111.538 108.800 -0.265 0.000 2.155 179 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.257 179 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.257 179 G C 0.784 175.765 174.900 0.135 0.000 0.983 179 G CA 0.625 45.676 45.100 -0.081 0.000 0.676 179 G HN 1.044 nan 8.290 nan 0.000 0.528 180 G N -1.192 107.690 108.800 0.136 0.000 2.630 180 G HA2 0.534 4.493 3.960 -0.003 0.000 0.223 180 G HA3 0.534 4.493 3.960 -0.003 0.000 0.223 180 G C 1.335 176.327 174.900 0.154 0.000 1.434 180 G CA 0.546 45.721 45.100 0.124 0.000 1.057 180 G HN 0.663 nan 8.290 nan 0.000 0.570 181 V N -0.282 119.695 119.914 0.105 0.000 2.287 181 V HA -0.175 3.943 4.120 -0.003 0.000 0.248 181 V C 2.322 178.487 176.094 0.117 0.000 1.053 181 V CA 2.342 64.662 62.300 0.033 0.000 1.027 181 V CB -0.906 30.831 31.823 -0.144 0.000 0.646 181 V HN 0.524 nan 8.190 nan 0.000 0.447 182 F N 1.212 121.226 119.950 0.106 0.000 2.025 182 F HA -0.239 4.285 4.527 -0.004 0.000 0.297 182 F C 2.557 178.502 175.800 0.242 0.000 1.132 182 F CA 2.436 60.582 58.000 0.242 0.000 1.191 182 F CB -0.309 39.005 39.000 0.524 0.000 0.963 182 F HN 0.196 nan 8.300 nan 0.000 0.481 183 E N -0.797 119.676 120.200 0.454 0.000 2.072 183 E HA -0.169 4.179 4.350 -0.003 0.000 0.191 183 E C 2.105 178.795 176.600 0.149 0.000 0.985 183 E CA 1.740 58.324 56.400 0.308 0.000 0.801 183 E CB -0.449 29.483 29.700 0.387 0.000 0.750 183 E HN 0.419 nan 8.360 nan 0.000 0.452 184 T N 0.730 115.384 114.554 0.167 0.000 2.788 184 T HA -0.097 4.251 4.350 -0.003 0.000 0.268 184 T C 2.141 176.880 174.700 0.065 0.000 1.044 184 T CA 1.141 63.328 62.100 0.144 0.000 1.139 184 T CB -0.096 68.903 68.868 0.219 0.000 0.867 184 T HN 0.028 nan 8.240 nan 0.000 0.454 185 S N 1.196 116.906 115.700 0.018 0.000 2.368 185 S HA 0.081 4.549 4.470 -0.003 0.000 0.224 185 S C 2.013 176.580 174.600 -0.054 0.000 1.029 185 S CA 0.738 58.920 58.200 -0.030 0.000 0.988 185 S CB -0.413 62.750 63.200 -0.063 0.000 0.838 185 S HN 0.347 nan 8.310 nan 0.000 0.462 186 L N 0.897 122.064 121.223 -0.093 0.000 2.046 186 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 186 L C 2.505 179.359 176.870 -0.027 0.000 1.077 186 L CA 0.929 55.715 54.840 -0.090 0.000 0.747 186 L CB -0.395 41.595 42.059 -0.115 0.000 0.896 186 L HN 0.338 nan 8.230 nan 0.000 0.432 187 M N -0.800 118.816 119.600 0.027 0.000 2.229 187 M HA -0.168 4.311 4.480 -0.003 0.000 0.264 187 M C 2.286 178.608 176.300 0.038 0.000 1.063 187 M CA 1.588 56.935 55.300 0.078 0.000 1.114 187 M CB -0.788 31.861 32.600 0.082 0.000 1.387 187 M HN 0.273 nan 8.290 nan 0.000 0.420 188 L N -0.552 120.679 121.223 0.013 0.000 2.141 188 L HA -0.125 4.213 4.340 -0.003 0.000 0.209 188 L C 2.580 179.427 176.870 -0.039 0.000 1.094 188 L CA 0.976 55.816 54.840 -0.000 0.000 0.763 188 L CB -0.685 41.375 42.059 0.003 0.000 0.908 188 L HN 0.240 nan 8.230 nan 0.000 0.437 189 A N -0.589 122.193 122.820 -0.063 0.000 1.970 189 A HA 0.012 4.330 4.320 -0.003 0.000 0.216 189 A C 2.104 179.588 177.584 -0.167 0.000 1.170 189 A CA 0.975 52.956 52.037 -0.094 0.000 0.645 189 A CB -0.136 18.813 19.000 -0.085 0.000 0.816 189 A HN 0.359 nan 8.150 nan 0.000 0.447 190 L N -3.282 117.798 121.223 -0.239 0.000 2.362 190 L HA 0.178 4.516 4.340 -0.003 0.000 0.204 190 L C 0.044 176.388 176.870 -0.878 0.000 1.060 190 L CA 0.457 54.958 54.840 -0.565 0.000 0.827 190 L CB 0.297 41.981 42.059 -0.625 0.000 1.027 190 L HN 0.395 nan 8.230 nan 0.000 0.474 191 Y N -0.476 119.807 120.300 -0.029 0.000 2.477 191 Y HA 0.263 4.812 4.550 -0.002 0.000 0.340 191 Y C -1.760 174.127 175.900 -0.022 0.000 0.987 191 Y CA -2.244 55.840 58.100 -0.028 0.000 1.127 191 Y CB -0.136 38.302 38.460 -0.037 0.000 1.139 191 Y HN -0.080 nan 8.280 nan 0.000 0.637 192 P HA -0.203 nan 4.420 nan 0.000 0.217 192 P C 0.541 177.871 177.300 0.050 0.000 1.148 192 P CA 1.671 64.793 63.100 0.036 0.000 0.828 192 P CB 0.587 32.291 31.700 0.005 0.000 0.783 193 D N -0.369 120.066 120.400 0.059 0.000 2.310 193 D HA -0.036 4.602 4.640 -0.003 0.000 0.212 193 D C 1.666 177.992 176.300 0.043 0.000 0.965 193 D CA 0.719 54.747 54.000 0.047 0.000 0.879 193 D CB -0.433 40.394 40.800 0.045 0.000 0.921 193 D HN 0.301 nan 8.370 nan 0.000 0.510 194 L N 0.042 121.299 121.223 0.055 0.000 2.653 194 L HA 0.175 4.514 4.340 -0.003 0.000 0.231 194 L C -0.149 176.729 176.870 0.013 0.000 1.153 194 L CA -0.098 54.755 54.840 0.022 0.000 0.933 194 L CB 0.558 42.618 42.059 0.002 0.000 1.175 194 L HN -0.243 nan 8.230 nan 0.000 0.473 195 V N -0.968 118.968 119.914 0.037 0.000 2.735 195 V HA 0.383 4.501 4.120 -0.003 0.000 0.310 195 V C -1.002 175.135 176.094 0.071 0.000 1.061 195 V CA -0.635 61.696 62.300 0.052 0.000 0.913 195 V CB 2.746 34.615 31.823 0.076 0.000 1.005 195 V HN -0.066 nan 8.190 nan 0.000 0.428 196 D N 3.076 123.539 120.400 0.106 0.000 2.363 196 D HA 0.323 4.962 4.640 -0.003 0.000 0.258 196 D C 0.566 176.943 176.300 0.128 0.000 1.259 196 D CA -0.409 53.649 54.000 0.098 0.000 0.921 196 D CB 1.533 42.385 40.800 0.086 0.000 1.201 196 D HN 0.266 nan 8.370 nan 0.000 0.524 197 L N 1.850 123.129 121.223 0.093 0.000 2.129 197 L HA -0.150 4.188 4.340 -0.003 0.000 0.212 197 L C 1.774 178.658 176.870 0.024 0.000 1.087 197 L CA 1.392 56.262 54.840 0.049 0.000 0.757 197 L CB -0.217 41.852 42.059 0.017 0.000 0.896 197 L HN 0.366 nan 8.230 nan 0.000 0.434 198 D N -0.544 119.878 120.400 0.038 0.000 2.311 198 D HA -0.155 4.483 4.640 -0.003 0.000 0.212 198 D C 2.093 178.421 176.300 0.047 0.000 0.972 198 D CA 0.864 54.883 54.000 0.031 0.000 0.887 198 D CB -0.045 40.775 40.800 0.033 0.000 0.915 198 D HN 0.398 nan 8.370 nan 0.000 0.497 199 R N 0.030 120.579 120.500 0.082 0.000 2.300 199 R HA 0.122 4.460 4.340 -0.003 0.000 0.199 199 R C 0.416 176.783 176.300 0.112 0.000 0.920 199 R CA -0.148 56.028 56.100 0.126 0.000 1.046 199 R CB 0.664 31.070 30.300 0.178 0.000 0.984 199 R HN -0.051 nan 8.270 nan 0.000 0.493 200 V N 2.131 122.045 119.914 -0.000 0.000 2.617 200 V HA -0.042 4.076 4.120 -0.003 0.000 0.304 200 V C 0.381 176.412 176.094 -0.105 0.000 1.040 200 V CA 0.367 62.564 62.300 -0.171 0.000 1.149 200 V CB 1.299 32.928 31.823 -0.324 0.000 0.914 200 V HN -0.068 nan 8.190 nan 0.000 0.487 201 V N 4.632 124.475 119.914 -0.117 0.000 2.348 201 V HA 0.152 4.270 4.120 -0.003 0.000 0.270 201 V C 0.495 176.511 176.094 -0.130 0.000 1.037 201 V CA -0.336 61.926 62.300 -0.063 0.000 0.872 201 V CB 1.329 33.134 31.823 -0.029 0.000 1.002 201 V HN 0.952 nan 8.190 nan 0.000 0.464 202 D N 4.114 124.445 120.400 -0.115 0.000 2.801 202 D HA 0.097 4.735 4.640 -0.003 0.000 0.232 202 D C 0.523 176.742 176.300 -0.135 0.000 1.128 202 D CA -0.246 53.653 54.000 -0.167 0.000 1.003 202 D CB -0.342 40.394 40.800 -0.106 0.000 1.110 202 D HN 0.803 nan 8.370 nan 0.000 0.477 203 H N -0.819 118.215 119.070 -0.061 0.000 2.508 203 H HA 0.559 5.112 4.556 -0.005 0.000 0.358 203 H C -2.272 173.022 175.328 -0.057 0.000 1.212 203 H CA -2.008 54.007 56.048 -0.055 0.000 1.356 203 H CB -0.363 29.366 29.762 -0.056 0.000 1.525 203 H HN -0.014 nan 8.280 nan 0.000 0.578 204 P HA 0.162 nan 4.420 nan 0.000 0.272 204 P C -2.590 174.786 177.300 0.126 0.000 1.230 204 P CA -1.398 61.734 63.100 0.054 0.000 0.788 204 P CB -0.006 31.703 31.700 0.015 0.000 0.949 205 P HA 0.017 nan 4.420 nan 0.000 0.264 205 P C -0.145 177.129 177.300 -0.043 0.000 1.183 205 P CA 0.553 63.656 63.100 0.004 0.000 0.763 205 P CB 0.024 31.690 31.700 -0.056 0.000 0.807 206 A N 3.347 126.132 122.820 -0.059 0.000 2.462 206 A HA 0.488 4.806 4.320 -0.003 0.000 0.243 206 A C 0.548 177.883 177.584 -0.415 0.000 1.076 206 A CA 0.384 52.252 52.037 -0.282 0.000 0.773 206 A CB -0.326 18.517 19.000 -0.261 0.000 1.010 206 A HN 0.596 nan 8.150 nan 0.000 0.493 207 T N -0.825 113.338 114.554 -0.652 0.000 2.900 207 T HA 0.793 5.142 4.350 -0.003 0.000 0.295 207 T C -0.729 173.473 174.700 -0.830 0.000 1.044 207 T CA -0.530 61.261 62.100 -0.515 0.000 0.995 207 T CB 1.029 69.736 68.868 -0.269 0.000 1.072 207 T HN 0.421 nan 8.240 nan 0.000 0.473 208 F N 0.800 120.666 119.950 -0.138 0.000 2.613 208 F HA 0.670 5.194 4.527 -0.005 0.000 0.310 208 F C -2.073 173.592 175.800 -0.225 0.000 1.085 208 F CA -1.924 55.964 58.000 -0.187 0.000 0.945 208 F CB 1.228 40.111 39.000 -0.196 0.000 1.298 208 F HN 0.534 nan 8.300 nan 0.000 0.455 209 P HA 0.194 nan 4.420 nan 0.000 0.274 209 P C -2.418 174.719 177.300 -0.271 0.000 1.256 209 P CA -1.232 61.702 63.100 -0.277 0.000 0.795 209 P CB 0.251 31.610 31.700 -0.568 0.000 1.038 210 P HA 0.048 nan 4.420 nan 0.000 0.269 210 P C -0.854 176.512 177.300 0.110 0.000 1.601 210 P CA 0.399 63.506 63.100 0.011 0.000 0.831 210 P CB -0.904 30.841 31.700 0.075 0.000 1.688 211 Y N -3.327 116.982 120.300 0.016 0.000 2.689 211 Y HA 0.766 5.315 4.550 -0.003 0.000 0.333 211 Y C -1.505 174.376 175.900 -0.032 0.000 1.208 211 Y CA -1.671 56.431 58.100 0.004 0.000 1.055 211 Y CB 0.340 38.807 38.460 0.012 0.000 1.304 211 Y HN -0.324 nan 8.280 nan 0.000 0.455 212 D N 0.328 120.848 120.400 0.200 0.000 2.457 212 D HA 0.689 5.327 4.640 -0.003 0.000 0.240 212 D C -1.506 174.801 176.300 0.011 0.000 1.041 212 D CA -0.404 53.586 54.000 -0.017 0.000 0.861 212 D CB 2.647 43.420 40.800 -0.044 0.000 1.394 212 D HN 0.572 nan 8.370 nan 0.000 0.473 213 V N 3.004 122.773 119.914 -0.242 0.000 2.604 213 V HA 0.593 4.712 4.120 -0.003 0.000 0.305 213 V C -0.843 174.951 176.094 -0.500 0.000 1.043 213 V CA -0.645 61.550 62.300 -0.176 0.000 0.888 213 V CB 1.491 33.306 31.823 -0.013 0.000 0.995 213 V HN 0.409 nan 8.190 nan 0.000 0.429 214 F N 2.552 122.533 119.950 0.052 0.000 2.578 214 F HA 0.678 5.203 4.527 -0.004 0.000 0.311 214 F C -1.920 173.896 175.800 0.025 0.000 1.094 214 F CA -2.028 55.993 58.000 0.036 0.000 0.923 214 F CB 1.211 40.238 39.000 0.044 0.000 1.230 214 F HN 0.353 nan 8.300 nan 0.000 0.450 215 P HA 0.126 nan 4.420 nan 0.000 0.267 215 P C -0.669 176.671 177.300 0.067 0.000 1.200 215 P CA -0.380 62.830 63.100 0.183 0.000 0.772 215 P CB 0.638 32.393 31.700 0.093 0.000 0.855 216 V N 2.456 122.411 119.914 0.069 0.000 2.557 216 V HA -0.051 4.067 4.120 -0.003 0.000 0.301 216 V C 0.073 176.054 176.094 -0.188 0.000 1.026 216 V CA 0.309 62.547 62.300 -0.102 0.000 1.137 216 V CB 0.124 31.951 31.823 0.007 0.000 0.917 216 V HN 0.553 nan 8.190 nan 0.000 0.484 217 D N 8.104 128.385 120.400 -0.198 0.000 2.396 217 D HA 0.398 5.036 4.640 -0.003 0.000 0.225 217 D C -1.621 174.525 176.300 -0.257 0.000 1.121 217 D CA -2.247 51.640 54.000 -0.189 0.000 0.853 217 D CB 1.948 42.691 40.800 -0.096 0.000 1.043 217 D HN 0.331 nan 8.370 nan 0.000 0.500 218 P HA -0.145 nan 4.420 nan 0.000 0.217 218 P C 0.909 178.159 177.300 -0.083 0.000 1.148 218 P CA 1.282 64.171 63.100 -0.350 0.000 0.828 218 P CB 0.239 31.762 31.700 -0.294 0.000 0.783 219 A N -0.442 122.334 122.820 -0.075 0.000 2.121 219 A HA -0.130 4.188 4.320 -0.003 0.000 0.218 219 A C 1.985 179.560 177.584 -0.015 0.000 1.154 219 A CA 0.991 53.008 52.037 -0.033 0.000 0.679 219 A CB -0.843 18.135 19.000 -0.036 0.000 0.795 219 A HN 0.151 nan 8.150 nan 0.000 0.458 220 R N -0.637 119.865 120.500 0.002 0.000 2.310 220 R HA 0.087 4.425 4.340 -0.003 0.000 0.202 220 R C -0.339 176.026 176.300 0.107 0.000 0.933 220 R CA 0.465 56.590 56.100 0.041 0.000 1.054 220 R CB 0.042 30.389 30.300 0.078 0.000 0.985 220 R HN 0.291 nan 8.270 nan 0.000 0.489 221 T N 1.590 116.217 114.554 0.122 0.000 2.885 221 T HA 0.335 4.683 4.350 -0.003 0.000 0.285 221 T C -2.571 172.173 174.700 0.073 0.000 1.019 221 T CA -1.698 60.511 62.100 0.181 0.000 1.010 221 T CB 2.277 71.362 68.868 0.362 0.000 1.022 221 T HN -0.218 nan 8.240 nan 0.000 0.466 222 P HA 0.223 nan 4.420 nan 0.000 0.267 222 P C 0.520 177.827 177.300 0.011 0.000 1.205 222 P CA -0.146 62.842 63.100 -0.186 0.000 0.765 222 P CB 0.438 31.770 31.700 -0.612 0.000 0.828 223 A N 6.703 129.543 122.820 0.032 0.000 1.940 223 A HA -0.196 4.122 4.320 -0.003 0.000 0.221 223 A C -0.352 177.385 177.584 0.255 0.000 1.190 223 A CA 2.012 54.138 52.037 0.147 0.000 0.647 223 A CB -2.453 16.608 19.000 0.103 0.000 0.821 223 A HN 0.508 nan 8.150 nan 0.000 0.457 224 P HA 0.064 nan 4.420 nan 0.000 0.222 224 P C 1.142 178.509 177.300 0.111 0.000 1.147 224 P CA 1.766 64.831 63.100 -0.058 0.000 0.790 224 P CB -0.085 31.445 31.700 -0.284 0.000 0.780 225 G N -2.119 106.745 108.800 0.106 0.000 2.232 225 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.226 225 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.226 225 G C 0.466 175.322 174.900 -0.073 0.000 0.996 225 G CA 0.248 45.208 45.100 -0.234 0.000 0.626 225 G HN 0.520 nan 8.290 nan 0.000 0.509 226 T N -0.317 114.271 114.554 0.057 0.000 2.899 226 T HA 0.682 5.031 4.350 -0.003 0.000 0.295 226 T C 1.456 176.288 174.700 0.220 0.000 1.033 226 T CA -0.074 62.109 62.100 0.138 0.000 1.084 226 T CB 1.750 70.733 68.868 0.191 0.000 0.979 226 T HN 0.269 nan 8.240 nan 0.000 0.532 227 L N 0.803 122.152 121.223 0.211 0.000 2.590 227 L HA 0.250 4.588 4.340 -0.003 0.000 0.227 227 L C 0.884 177.891 176.870 0.228 0.000 1.099 227 L CA -0.140 54.820 54.840 0.200 0.000 0.872 227 L CB 0.025 42.175 42.059 0.152 0.000 1.088 227 L HN 0.946 nan 8.230 nan 0.000 0.479 228 S N -2.290 113.509 115.700 0.164 0.000 2.547 228 S HA 0.320 4.788 4.470 -0.003 0.000 0.270 228 S C -0.625 173.870 174.600 -0.174 0.000 1.150 228 S CA -0.683 57.519 58.200 0.003 0.000 0.850 228 S CB 1.985 65.192 63.200 0.013 0.000 1.118 228 S HN -0.051 nan 8.310 nan 0.000 0.461 229 S N 0.477 115.986 115.700 -0.318 0.000 2.548 229 S HA 0.544 5.012 4.470 -0.003 0.000 0.277 229 S C 0.840 175.328 174.600 -0.186 0.000 1.315 229 S CA -0.075 57.925 58.200 -0.332 0.000 1.050 229 S CB 0.458 63.454 63.200 -0.340 0.000 0.918 229 S HN 1.452 nan 8.310 nan 0.000 0.497 230 A N 4.652 127.336 122.820 -0.227 0.000 2.460 230 A HA 0.262 4.580 4.320 -0.003 0.000 0.258 230 A C 1.729 179.213 177.584 -0.166 0.000 1.300 230 A CA -0.146 51.793 52.037 -0.162 0.000 0.913 230 A CB -0.298 18.602 19.000 -0.166 0.000 1.031 230 A HN 0.955 nan 8.150 nan 0.000 0.512 231 K N 0.611 120.909 120.400 -0.170 0.000 2.074 231 K HA -0.190 4.128 4.320 -0.003 0.000 0.209 231 K C 1.554 178.103 176.600 -0.084 0.000 1.048 231 K CA 2.047 58.258 56.287 -0.126 0.000 0.926 231 K CB -0.182 32.251 32.500 -0.113 0.000 0.713 231 K HN 0.533 nan 8.250 nan 0.000 0.444 232 T N -1.851 112.657 114.554 -0.077 0.000 3.188 232 T HA 0.381 4.730 4.350 -0.003 0.000 0.250 232 T C 0.339 175.005 174.700 -0.056 0.000 1.077 232 T CA -0.135 61.929 62.100 -0.059 0.000 0.967 232 T CB 0.236 69.071 68.868 -0.056 0.000 1.006 232 T HN 0.256 nan 8.240 nan 0.000 0.552 233 A N 1.753 124.541 122.820 -0.053 0.000 2.445 233 A HA 0.637 4.955 4.320 -0.003 0.000 0.242 233 A C 0.615 178.184 177.584 -0.025 0.000 1.075 233 A CA -0.266 51.750 52.037 -0.035 0.000 0.777 233 A CB 0.182 19.177 19.000 -0.007 0.000 1.013 233 A HN 0.986 nan 8.150 nan 0.000 0.493 234 S N 0.686 116.372 115.700 -0.025 0.000 2.565 234 S HA 0.471 4.940 4.470 -0.003 0.000 0.269 234 S C 0.505 175.091 174.600 -0.023 0.000 1.153 234 S CA -0.390 57.798 58.200 -0.020 0.000 0.835 234 S CB 1.279 64.466 63.200 -0.021 0.000 1.122 234 S HN 0.850 nan 8.310 nan 0.000 0.462 235 R N 0.471 120.959 120.500 -0.021 0.000 2.096 235 R HA -0.108 4.230 4.340 -0.003 0.000 0.235 235 R C 1.269 177.551 176.300 -0.030 0.000 1.127 235 R CA 2.093 58.176 56.100 -0.029 0.000 0.968 235 R CB -0.458 29.825 30.300 -0.028 0.000 0.861 235 R HN 0.778 nan 8.270 nan 0.000 0.440 236 E N 0.713 120.900 120.200 -0.023 0.000 2.058 236 E HA -0.185 4.163 4.350 -0.003 0.000 0.194 236 E C 1.880 178.469 176.600 -0.017 0.000 0.997 236 E CA 1.686 58.075 56.400 -0.018 0.000 0.801 236 E CB -0.039 29.654 29.700 -0.013 0.000 0.746 236 E HN 0.327 nan 8.360 nan 0.000 0.450 237 K N -0.363 120.024 120.400 -0.022 0.000 2.097 237 K HA -0.047 4.271 4.320 -0.003 0.000 0.206 237 K C 2.203 178.781 176.600 -0.035 0.000 1.049 237 K CA 1.089 57.363 56.287 -0.023 0.000 0.933 237 K CB -0.356 32.122 32.500 -0.037 0.000 0.717 237 K HN 0.240 nan 8.250 nan 0.000 0.442 238 G N 1.695 110.464 108.800 -0.051 0.000 2.418 238 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.217 238 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.217 238 G C 1.321 176.187 174.900 -0.057 0.000 1.158 238 G CA 0.593 45.649 45.100 -0.074 0.000 0.771 238 G HN 0.184 nan 8.290 nan 0.000 0.545 239 E N 0.057 120.233 120.200 -0.039 0.000 2.110 239 E HA -0.088 4.261 4.350 -0.003 0.000 0.193 239 E C 2.489 179.085 176.600 -0.007 0.000 0.988 239 E CA 0.609 56.992 56.400 -0.029 0.000 0.804 239 E CB -0.381 29.304 29.700 -0.025 0.000 0.745 239 E HN 0.407 nan 8.360 nan 0.000 0.458 240 L N 1.048 122.274 121.223 0.004 0.000 2.017 240 L HA -0.123 4.215 4.340 -0.003 0.000 0.208 240 L C 2.206 179.109 176.870 0.056 0.000 1.073 240 L CA 1.419 56.279 54.840 0.032 0.000 0.745 240 L CB -0.490 41.593 42.059 0.040 0.000 0.894 240 L HN 0.024 nan 8.230 nan 0.000 0.432 241 I N -1.081 119.516 120.570 0.046 0.000 2.127 241 I HA -0.303 3.865 4.170 -0.003 0.000 0.241 241 I C 2.413 178.577 176.117 0.078 0.000 1.075 241 I CA 1.312 62.661 61.300 0.081 0.000 1.334 241 I CB -0.479 37.485 38.000 -0.060 0.000 1.040 241 I HN 0.330 nan 8.210 nan 0.000 0.405 242 L N 1.095 122.327 121.223 0.014 0.000 2.013 242 L HA -0.264 4.075 4.340 -0.003 0.000 0.212 242 L C 2.443 179.326 176.870 0.022 0.000 1.073 242 L CA 2.051 56.893 54.840 0.005 0.000 0.753 242 L CB -0.700 41.339 42.059 -0.034 0.000 0.890 242 L HN 0.194 nan 8.230 nan 0.000 0.432 243 E N -0.932 119.283 120.200 0.025 0.000 2.072 243 E HA -0.145 4.203 4.350 -0.003 0.000 0.191 243 E C 2.096 178.728 176.600 0.052 0.000 0.985 243 E CA 1.594 58.010 56.400 0.028 0.000 0.801 243 E CB -0.362 29.353 29.700 0.025 0.000 0.750 243 E HN 0.346 nan 8.360 nan 0.000 0.452 244 V N -0.132 119.834 119.914 0.088 0.000 2.295 244 V HA -0.350 3.768 4.120 -0.003 0.000 0.246 244 V C 2.576 178.754 176.094 0.139 0.000 1.049 244 V CA 1.847 64.223 62.300 0.127 0.000 1.024 244 V CB -0.666 31.263 31.823 0.176 0.000 0.648 244 V HN 0.438 nan 8.190 nan 0.000 0.447 245 C N -0.546 118.842 119.300 0.146 0.000 2.436 245 C HA -0.111 4.347 4.460 -0.003 0.000 0.277 245 C C 2.765 177.733 174.990 -0.037 0.000 1.241 245 C CA 0.971 60.054 59.018 0.107 0.000 1.721 245 C CB -0.879 26.969 27.740 0.180 0.000 2.043 245 C HN 0.441 nan 8.230 nan 0.000 0.472 246 V N 0.664 120.563 119.914 -0.025 0.000 2.287 246 V HA -0.273 3.846 4.120 -0.003 0.000 0.248 246 V C 2.504 178.565 176.094 -0.056 0.000 1.053 246 V CA 2.387 64.651 62.300 -0.061 0.000 1.027 246 V CB -0.891 30.907 31.823 -0.041 0.000 0.646 246 V HN 0.534 nan 8.190 nan 0.000 0.447 247 Q N 0.772 120.566 119.800 -0.010 0.000 2.046 247 Q HA -0.078 4.261 4.340 -0.003 0.000 0.200 247 Q C 2.218 178.230 176.000 0.020 0.000 0.975 247 Q CA 2.213 58.021 55.803 0.009 0.000 0.836 247 Q CB -1.020 27.738 28.738 0.034 0.000 0.896 247 Q HN 0.552 nan 8.270 nan 0.000 0.428 248 G N 0.376 109.212 108.800 0.059 0.000 2.418 248 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.217 248 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.217 248 G C 1.452 176.359 174.900 0.011 0.000 1.158 248 G CA 1.024 46.229 45.100 0.175 0.000 0.771 248 G HN 0.415 nan 8.290 nan 0.000 0.545 249 I N 1.263 121.595 120.570 -0.396 0.000 2.252 249 I HA -0.099 4.070 4.170 -0.003 0.000 0.245 249 I C 3.296 179.291 176.117 -0.202 0.000 1.102 249 I CA 0.808 61.753 61.300 -0.591 0.000 1.385 249 I CB -0.231 37.383 38.000 -0.643 0.000 1.064 249 I HN 0.236 nan 8.210 nan 0.000 0.414 250 A N 0.786 123.533 122.820 -0.123 0.000 1.883 250 A HA -0.261 4.057 4.320 -0.003 0.000 0.217 250 A C 1.975 179.549 177.584 -0.017 0.000 1.186 250 A CA 2.226 54.230 52.037 -0.056 0.000 0.624 250 A CB -0.642 18.334 19.000 -0.040 0.000 0.822 250 A HN 0.356 nan 8.150 nan 0.000 0.444 251 D N -0.045 120.358 120.400 0.006 0.000 2.117 251 D HA -0.041 4.597 4.640 -0.003 0.000 0.197 251 D C 2.280 178.604 176.300 0.041 0.000 0.987 251 D CA 1.501 55.519 54.000 0.031 0.000 0.829 251 D CB -0.518 40.314 40.800 0.052 0.000 0.961 251 D HN 0.428 nan 8.370 nan 0.000 0.460 252 A N 1.063 123.929 122.820 0.077 0.000 1.883 252 A HA -0.159 4.160 4.320 -0.003 0.000 0.217 252 A C 2.400 179.985 177.584 0.002 0.000 1.186 252 A CA 1.052 53.144 52.037 0.092 0.000 0.624 252 A CB -0.778 18.381 19.000 0.265 0.000 0.822 252 A HN 0.199 nan 8.150 nan 0.000 0.444 253 I N -1.080 119.488 120.570 -0.004 0.000 2.226 253 I HA -0.264 3.904 4.170 -0.003 0.000 0.245 253 I C 2.748 178.881 176.117 0.027 0.000 1.100 253 I CA 1.406 62.709 61.300 0.004 0.000 1.374 253 I CB -0.409 37.636 38.000 0.075 0.000 1.057 253 I HN 0.289 nan 8.210 nan 0.000 0.413 254 R N 0.550 121.067 120.500 0.028 0.000 2.105 254 R HA -0.216 4.122 4.340 -0.003 0.000 0.239 254 R C 2.255 178.563 176.300 0.013 0.000 1.135 254 R CA 1.596 57.717 56.100 0.034 0.000 0.967 254 R CB -0.291 30.021 30.300 0.021 0.000 0.861 254 R HN 0.439 nan 8.270 nan 0.000 0.442 255 E N 0.534 120.725 120.200 -0.015 0.000 2.047 255 E HA -0.175 4.173 4.350 -0.003 0.000 0.191 255 E C 1.526 178.076 176.600 -0.083 0.000 0.987 255 E CA 0.961 57.340 56.400 -0.034 0.000 0.799 255 E CB 0.267 29.950 29.700 -0.029 0.000 0.752 255 E HN 0.224 nan 8.360 nan 0.000 0.449 256 E N -0.352 119.738 120.200 -0.184 0.000 2.158 256 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 256 E C 0.067 176.425 176.600 -0.404 0.000 0.982 256 E CA 0.626 56.799 56.400 -0.378 0.000 0.823 256 E CB 0.130 29.448 29.700 -0.636 0.000 0.766 256 E HN 0.213 nan 8.360 nan 0.000 0.468 257 F N 1.902 121.842 119.950 -0.016 0.000 2.471 257 F HA 0.284 4.809 4.527 -0.003 0.000 0.318 257 F C -2.102 173.681 175.800 -0.029 0.000 1.308 257 F CA -3.468 54.514 58.000 -0.030 0.000 1.162 257 F CB 0.603 39.578 39.000 -0.041 0.000 1.383 257 F HN -0.201 nan 8.300 nan 0.000 0.552 258 P HA 0.157 nan 4.420 nan 0.000 0.269 258 P C -2.060 175.271 177.300 0.053 0.000 1.209 258 P CA -0.682 62.456 63.100 0.064 0.000 0.776 258 P CB 0.436 32.157 31.700 0.035 0.000 0.876 259 P HA 0.000 nan 4.420 nan 0.000 0.216 259 P CA 0.000 63.106 63.100 0.010 0.000 0.800 259 P CB 0.000 31.702 31.700 0.004 0.000 0.726