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 3egl_1_B DATA FIRST_RESID -2 DATA SEQUENCE SNAXPVRVIV DSSACLPTHV AEDLDITVIN LHVXNNGEER STSGLSSLEL DATA SEQUENCE AASYARQLER GGDDGVLALH ISXELSSTWS AAVTAAAVFD DDSVRVVDTS DATA SEQUENCE SLGXAVGAAA XAAARXAXDG ASLQECYDIA VDTLXRSETW IYLHRIDEIW DATA SEQUENCE XSGRISTATA XVSTAXATRP IXRFNGGRXE IAAXTRTQSX AFAXLVELAQ DATA SEQUENCE IRADGEPVFI AIGQNEAREA AXQLEELLRN ALPEGSSFXS VDIDPTLAVH DATA SEQUENCE SGPGAVSVSA VFANQAP 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.592 174.600 -0.014 0.000 1.055 -2 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 -2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 -1 N N 1.129 119.821 118.700 -0.012 0.000 2.104 -1 N HA 0.011 4.751 4.740 0.000 0.000 0.190 -1 N C 1.249 176.752 175.510 -0.011 0.000 1.024 -1 N CA 1.776 54.819 53.050 -0.012 0.000 0.853 -1 N CB -1.311 37.170 38.487 -0.010 0.000 1.008 -1 N HN 0.952 nan 8.380 nan 0.000 0.424 3 V N 1.896 121.791 119.914 -0.032 0.000 2.788 3 V HA 0.096 4.216 4.120 0.000 0.000 0.307 3 V C 0.722 176.790 176.094 -0.044 0.000 1.069 3 V CA 0.183 62.459 62.300 -0.041 0.000 1.173 3 V CB -0.159 31.643 31.823 -0.035 0.000 0.925 3 V HN 0.379 nan 8.190 nan 0.000 0.492 4 R N 3.785 124.251 120.500 -0.056 0.000 2.393 4 R HA 0.560 4.900 4.340 0.000 0.000 0.310 4 R C -1.062 175.200 176.300 -0.063 0.000 0.968 4 R CA -0.648 55.420 56.100 -0.053 0.000 0.867 4 R CB 1.496 31.765 30.300 -0.052 0.000 1.124 4 R HN 0.456 nan 8.270 nan 0.000 0.450 5 V N 5.059 124.941 119.914 -0.053 0.000 2.481 5 V HA 0.475 4.596 4.120 0.000 0.000 0.286 5 V C 0.507 176.570 176.094 -0.052 0.000 1.042 5 V CA -0.563 61.700 62.300 -0.061 0.000 0.928 5 V CB 1.530 33.319 31.823 -0.057 0.000 0.986 5 V HN 0.581 nan 8.190 nan 0.000 0.462 6 I N 5.308 125.838 120.570 -0.066 0.000 2.545 6 I HA 0.680 4.850 4.170 0.000 0.000 0.292 6 I C -0.338 175.723 176.117 -0.093 0.000 1.040 6 I CA -0.820 60.460 61.300 -0.033 0.000 1.068 6 I CB 2.079 40.107 38.000 0.047 0.000 1.251 6 I HN 0.533 nan 8.210 nan 0.000 0.424 7 V N 1.335 121.217 119.914 -0.054 0.000 3.155 7 V HA 0.706 4.826 4.120 0.000 0.000 0.313 7 V C -0.994 175.118 176.094 0.030 0.000 1.162 7 V CA -0.726 61.526 62.300 -0.080 0.000 1.048 7 V CB 2.045 33.841 31.823 -0.046 0.000 1.092 7 V HN 0.824 nan 8.190 nan 0.000 0.447 8 D N -0.131 120.327 120.400 0.098 0.000 2.440 8 D HA 0.439 5.080 4.640 0.000 0.000 0.258 8 D C 1.161 177.497 176.300 0.060 0.000 1.092 8 D CA 0.074 54.156 54.000 0.137 0.000 1.016 8 D CB 1.395 42.330 40.800 0.225 0.000 1.141 8 D HN 0.755 nan 8.370 nan 0.000 0.552 9 S N -0.807 114.914 115.700 0.035 0.000 2.474 9 S HA -0.181 4.289 4.470 0.000 0.000 0.235 9 S C 1.737 176.348 174.600 0.019 0.000 0.997 9 S CA 0.763 58.973 58.200 0.018 0.000 0.949 9 S CB -1.020 62.182 63.200 0.004 0.000 0.766 9 S HN 0.568 nan 8.310 nan 0.000 0.517 10 S N 1.784 117.499 115.700 0.026 0.000 2.507 10 S HA 0.190 4.661 4.470 0.000 0.000 0.235 10 S C 1.841 176.451 174.600 0.017 0.000 0.988 10 S CA 0.491 58.703 58.200 0.020 0.000 0.944 10 S CB -0.641 62.569 63.200 0.017 0.000 0.762 10 S HN 0.743 nan 8.310 nan 0.000 0.526 11 A N 0.323 123.156 122.820 0.021 0.000 2.067 11 A HA 0.136 4.456 4.320 0.000 0.000 0.219 11 A C 1.663 179.257 177.584 0.016 0.000 1.158 11 A CA 0.737 52.783 52.037 0.014 0.000 0.661 11 A CB -1.439 17.564 19.000 0.005 0.000 0.801 11 A HN 1.133 nan 8.150 nan 0.000 0.452 12 C N -2.237 117.072 119.300 0.015 0.000 4.397 12 C HA -0.143 4.317 4.460 0.000 0.000 0.291 12 C C 0.620 175.617 174.990 0.012 0.000 1.408 12 C CA -0.089 58.939 59.018 0.018 0.000 1.971 12 C CB -3.076 24.679 27.740 0.026 0.000 1.258 12 C HN 0.579 nan 8.230 nan 0.000 0.795 13 L N 1.387 122.609 121.223 -0.002 0.000 2.455 13 L HA 0.259 4.599 4.340 0.000 0.000 0.272 13 L C -1.402 175.442 176.870 -0.044 0.000 1.174 13 L CA -0.936 53.889 54.840 -0.025 0.000 0.869 13 L CB 0.273 42.308 42.059 -0.040 0.000 1.130 13 L HN 0.035 nan 8.230 nan 0.000 0.474 14 P HA -0.001 nan 4.420 nan 0.000 0.265 14 P C 0.676 177.880 177.300 -0.161 0.000 1.193 14 P CA 0.034 63.061 63.100 -0.122 0.000 0.765 14 P CB 0.603 32.133 31.700 -0.284 0.000 0.823 15 T N 1.113 115.642 114.554 -0.042 0.000 2.699 15 T HA -0.218 4.132 4.350 0.000 0.000 0.268 15 T C 1.563 176.251 174.700 -0.018 0.000 1.036 15 T CA 1.803 63.898 62.100 -0.008 0.000 1.147 15 T CB -0.790 68.107 68.868 0.047 0.000 0.862 15 T HN 0.643 nan 8.240 nan 0.000 0.446 16 H N 0.374 119.452 119.070 0.014 0.000 2.423 16 H HA 0.067 4.623 4.556 0.000 0.000 0.297 16 H C 2.181 177.515 175.328 0.009 0.000 1.075 16 H CA 1.055 57.110 56.048 0.011 0.000 1.342 16 H CB -0.915 28.854 29.762 0.013 0.000 1.395 16 H HN 0.244 nan 8.280 nan 0.000 0.530 17 V N 2.216 121.791 119.914 -0.565 0.000 2.244 17 V HA -0.229 3.891 4.120 0.000 0.000 0.244 17 V C 3.297 179.310 176.094 -0.134 0.000 1.042 17 V CA 1.856 63.975 62.300 -0.301 0.000 1.006 17 V CB -1.274 30.357 31.823 -0.319 0.000 0.641 17 V HN 0.637 nan 8.190 nan 0.000 0.446 18 A N -0.369 122.378 122.820 -0.121 0.000 1.927 18 A HA -0.337 3.984 4.320 0.000 0.000 0.220 18 A C 2.150 179.712 177.584 -0.037 0.000 1.185 18 A CA 2.476 54.474 52.037 -0.064 0.000 0.639 18 A CB -0.585 18.387 19.000 -0.047 0.000 0.820 18 A HN 0.679 nan 8.150 nan 0.000 0.451 19 E N -0.577 119.610 120.200 -0.023 0.000 2.046 19 E HA -0.149 4.201 4.350 0.000 0.000 0.190 19 E C 1.512 178.114 176.600 0.003 0.000 0.982 19 E CA 1.021 57.422 56.400 0.002 0.000 0.800 19 E CB -0.185 29.530 29.700 0.025 0.000 0.756 19 E HN 0.554 nan 8.360 nan 0.000 0.449 20 D N 0.516 120.921 120.400 0.008 0.000 2.218 20 D HA -0.113 4.527 4.640 0.000 0.000 0.204 20 D C 1.618 177.913 176.300 -0.008 0.000 0.976 20 D CA 0.899 54.905 54.000 0.010 0.000 0.853 20 D CB 0.053 40.870 40.800 0.028 0.000 0.939 20 D HN 0.182 nan 8.370 nan 0.000 0.481 21 L N 0.079 121.288 121.223 -0.023 0.000 2.607 21 L HA 0.058 4.398 4.340 0.000 0.000 0.228 21 L C 0.180 177.034 176.870 -0.027 0.000 1.123 21 L CA -0.136 54.685 54.840 -0.031 0.000 0.890 21 L CB 0.081 42.112 42.059 -0.047 0.000 1.103 21 L HN -0.132 nan 8.230 nan 0.000 0.468 22 D N 1.391 121.779 120.400 -0.020 0.000 2.708 22 D HA -0.226 4.415 4.640 0.000 0.000 0.236 22 D C -0.113 176.174 176.300 -0.021 0.000 1.146 22 D CA 0.606 54.596 54.000 -0.016 0.000 0.662 22 D CB -0.955 39.837 40.800 -0.014 0.000 1.059 22 D HN 0.241 nan 8.370 nan 0.000 0.428 23 I N 0.703 121.258 120.570 -0.026 0.000 2.371 23 I HA 0.120 4.290 4.170 0.000 0.000 0.290 23 I C 1.072 177.180 176.117 -0.015 0.000 1.028 23 I CA -0.281 61.003 61.300 -0.027 0.000 1.345 23 I CB 1.348 39.325 38.000 -0.038 0.000 1.407 23 I HN -0.103 nan 8.210 nan 0.000 0.501 24 T N 6.033 120.582 114.554 -0.007 0.000 2.869 24 T HA 0.338 4.688 4.350 0.000 0.000 0.295 24 T C -0.102 174.608 174.700 0.016 0.000 0.987 24 T CA -0.379 61.727 62.100 0.010 0.000 1.109 24 T CB 1.175 70.058 68.868 0.025 0.000 0.932 24 T HN 0.213 nan 8.240 nan 0.000 0.518 25 V N 5.035 124.962 119.914 0.021 0.000 2.378 25 V HA 0.463 4.583 4.120 0.000 0.000 0.288 25 V C -0.039 176.077 176.094 0.036 0.000 1.016 25 V CA -0.889 61.426 62.300 0.024 0.000 0.840 25 V CB 1.447 33.277 31.823 0.012 0.000 0.994 25 V HN 0.816 nan 8.190 nan 0.000 0.431 26 I N 4.362 124.966 120.570 0.056 0.000 2.359 26 I HA 0.529 4.699 4.170 0.000 0.000 0.294 26 I C -0.280 175.841 176.117 0.006 0.000 0.987 26 I CA -0.466 60.859 61.300 0.040 0.000 1.225 26 I CB 1.475 39.510 38.000 0.059 0.000 1.366 26 I HN 0.538 nan 8.210 nan 0.000 0.466 27 N N 7.539 126.221 118.700 -0.030 0.000 2.488 27 N HA 0.372 5.112 4.740 0.000 0.000 0.274 27 N C -0.462 174.937 175.510 -0.185 0.000 1.111 27 N CA -0.239 52.772 53.050 -0.064 0.000 0.974 27 N CB 1.289 39.754 38.487 -0.036 0.000 1.089 27 N HN 0.514 nan 8.380 nan 0.000 0.465 28 L N 1.837 122.957 121.223 -0.172 0.000 2.475 28 L HA 0.183 4.523 4.340 0.000 0.000 0.253 28 L C 0.613 177.299 176.870 -0.307 0.000 1.198 28 L CA -0.441 54.227 54.840 -0.287 0.000 0.814 28 L CB 0.320 42.314 42.059 -0.109 0.000 1.134 28 L HN 0.384 nan 8.230 nan 0.000 0.478 29 H N 0.436 119.515 119.070 0.016 0.000 2.489 29 H HA 0.442 4.998 4.556 0.000 0.000 0.322 29 H C -0.315 175.019 175.328 0.011 0.000 1.091 29 H CA -0.365 55.690 56.048 0.011 0.000 1.291 29 H CB 1.583 31.349 29.762 0.006 0.000 1.436 29 H HN 0.180 nan 8.280 nan 0.000 0.480 33 N N 1.051 119.754 118.700 0.005 0.000 2.904 33 N HA 0.487 5.227 4.740 0.000 0.000 0.257 33 N C 0.749 176.264 175.510 0.008 0.000 1.363 33 N CA 0.450 53.504 53.050 0.007 0.000 0.856 33 N CB 0.473 38.967 38.487 0.012 0.000 1.166 33 N HN 0.793 nan 8.380 nan 0.000 0.499 34 G N 1.551 110.354 108.800 0.006 0.000 2.646 34 G HA2 -0.384 3.576 3.960 0.000 0.000 0.324 34 G HA3 -0.384 3.576 3.960 0.000 0.000 0.324 34 G C 0.787 175.692 174.900 0.007 0.000 1.195 34 G CA 0.393 45.497 45.100 0.007 0.000 0.976 34 G HN 0.481 nan 8.290 nan 0.000 0.546 35 E N 2.255 122.461 120.200 0.010 0.000 2.478 35 E HA 0.197 4.547 4.350 0.000 0.000 0.194 35 E C 1.119 177.725 176.600 0.010 0.000 1.045 35 E CA 0.515 56.921 56.400 0.010 0.000 0.868 35 E CB 0.324 30.032 29.700 0.012 0.000 0.885 35 E HN 0.659 nan 8.360 nan 0.000 0.505 36 E N 0.386 120.593 120.200 0.011 0.000 2.207 36 E HA 0.347 4.697 4.350 0.000 0.000 0.270 36 E C -0.439 176.163 176.600 0.003 0.000 0.927 36 E CA -0.634 55.773 56.400 0.010 0.000 0.799 36 E CB 1.674 31.386 29.700 0.019 0.000 1.172 36 E HN -0.136 nan 8.360 nan 0.000 0.404 37 R N 0.674 121.169 120.500 -0.008 0.000 2.531 37 R HA 0.357 4.697 4.340 0.000 0.000 0.273 37 R C -0.408 175.876 176.300 -0.026 0.000 1.070 37 R CA 0.068 56.156 56.100 -0.020 0.000 1.112 37 R CB 0.968 31.247 30.300 -0.034 0.000 1.049 37 R HN 0.579 nan 8.270 nan 0.000 0.508 38 S N -0.647 115.043 115.700 -0.017 0.000 2.671 38 S HA 0.617 5.088 4.470 0.000 0.000 0.277 38 S C -0.694 173.920 174.600 0.023 0.000 1.165 38 S CA -0.936 57.268 58.200 0.007 0.000 0.822 38 S CB 1.931 65.155 63.200 0.039 0.000 1.150 38 S HN 0.656 nan 8.310 nan 0.000 0.479 39 T N -2.009 112.605 114.554 0.099 0.000 2.887 39 T HA 0.868 5.218 4.350 0.000 0.000 0.292 39 T C -0.486 174.295 174.700 0.134 0.000 1.087 39 T CA -0.446 61.730 62.100 0.128 0.000 1.009 39 T CB 1.402 70.379 68.868 0.182 0.000 1.203 39 T HN 1.609 nan 8.240 nan 0.000 0.518 40 S N -0.321 115.468 115.700 0.148 0.000 2.537 40 S HA 0.735 5.205 4.470 0.000 0.000 0.270 40 S C 0.243 174.938 174.600 0.158 0.000 1.142 40 S CA -0.283 58.005 58.200 0.147 0.000 0.870 40 S CB 1.187 64.471 63.200 0.141 0.000 1.112 40 S HN 1.397 nan 8.310 nan 0.000 0.466 41 G N 1.380 110.244 108.800 0.106 0.000 2.621 41 G HA2 0.534 4.494 3.960 0.000 0.000 0.271 41 G HA3 0.534 4.494 3.960 0.000 0.000 0.271 41 G C -0.634 174.310 174.900 0.074 0.000 1.236 41 G CA -0.881 44.249 45.100 0.050 0.000 0.958 41 G HN 0.811 nan 8.290 nan 0.000 0.512 42 L N 0.522 121.726 121.223 -0.032 0.000 2.350 42 L HA 0.353 4.693 4.340 0.000 0.000 0.275 42 L C 1.106 177.964 176.870 -0.019 0.000 1.099 42 L CA -0.527 54.294 54.840 -0.031 0.000 0.808 42 L CB 1.602 43.576 42.059 -0.142 0.000 1.149 42 L HN 0.652 nan 8.230 nan 0.000 0.442 43 S N 0.079 115.790 115.700 0.019 0.000 2.652 43 S HA 0.159 4.629 4.470 0.000 0.000 0.270 43 S C 1.135 175.693 174.600 -0.070 0.000 1.243 43 S CA -0.157 58.032 58.200 -0.018 0.000 0.999 43 S CB 1.558 64.757 63.200 -0.002 0.000 0.973 43 S HN 0.711 nan 8.310 nan 0.000 0.544 44 S N 1.153 116.808 115.700 -0.075 0.000 2.423 44 S HA -0.112 4.358 4.470 0.000 0.000 0.231 44 S C 1.686 176.226 174.600 -0.101 0.000 1.014 44 S CA 0.700 58.841 58.200 -0.099 0.000 0.965 44 S CB -0.801 62.350 63.200 -0.081 0.000 0.785 44 S HN 0.578 nan 8.310 nan 0.000 0.495 45 L N 2.122 123.301 121.223 -0.073 0.000 2.017 45 L HA -0.001 4.339 4.340 0.000 0.000 0.208 45 L C 2.559 179.390 176.870 -0.064 0.000 1.073 45 L CA 1.863 56.666 54.840 -0.062 0.000 0.745 45 L CB -0.969 41.064 42.059 -0.043 0.000 0.894 45 L HN 0.371 nan 8.230 nan 0.000 0.432 46 E N -1.000 119.164 120.200 -0.059 0.000 2.106 46 E HA -0.209 4.142 4.350 0.000 0.000 0.192 46 E C 2.281 178.800 176.600 -0.134 0.000 0.984 46 E CA 1.179 57.546 56.400 -0.055 0.000 0.806 46 E CB -0.175 29.521 29.700 -0.008 0.000 0.750 46 E HN 0.456 nan 8.360 nan 0.000 0.458 47 L N 0.454 121.536 121.223 -0.235 0.000 2.072 47 L HA -0.101 4.239 4.340 0.000 0.000 0.205 47 L C 2.595 179.117 176.870 -0.580 0.000 1.079 47 L CA 0.755 55.274 54.840 -0.536 0.000 0.752 47 L CB -0.428 41.270 42.059 -0.602 0.000 0.906 47 L HN 0.135 nan 8.230 nan 0.000 0.436 48 A N 0.306 122.986 122.820 -0.233 0.000 1.908 48 A HA -0.241 4.079 4.320 0.000 0.000 0.218 48 A C 2.526 180.190 177.584 0.132 0.000 1.181 48 A CA 1.960 54.013 52.037 0.026 0.000 0.627 48 A CB -0.746 18.229 19.000 -0.042 0.000 0.818 48 A HN 0.412 nan 8.150 nan 0.000 0.445 49 A N -0.845 121.989 122.820 0.024 0.000 1.902 49 A HA -0.101 4.220 4.320 0.000 0.000 0.217 49 A C 2.515 180.139 177.584 0.066 0.000 1.181 49 A CA 2.298 54.369 52.037 0.055 0.000 0.623 49 A CB -0.863 18.147 19.000 0.017 0.000 0.818 49 A HN 0.684 nan 8.150 nan 0.000 0.443 50 S N -1.754 113.946 115.700 0.001 0.000 2.395 50 S HA -0.092 4.378 4.470 0.000 0.000 0.225 50 S C 1.975 176.671 174.600 0.159 0.000 1.027 50 S CA 1.195 59.418 58.200 0.038 0.000 0.965 50 S CB -0.520 62.670 63.200 -0.016 0.000 0.812 50 S HN 0.539 nan 8.310 nan 0.000 0.482 51 Y N 1.956 122.294 120.300 0.063 0.000 2.200 51 Y HA 0.180 4.730 4.550 0.000 0.000 0.290 51 Y C 2.940 178.722 175.900 -0.197 0.000 1.137 51 Y CA 0.074 58.133 58.100 -0.068 0.000 1.163 51 Y CB -1.563 36.855 38.460 -0.070 0.000 0.988 51 Y HN 0.368 nan 8.280 nan 0.000 0.518 52 A N 0.339 123.261 122.820 0.170 0.000 1.908 52 A HA -0.248 4.072 4.320 0.000 0.000 0.218 52 A C 2.456 180.077 177.584 0.061 0.000 1.181 52 A CA 1.937 54.059 52.037 0.141 0.000 0.627 52 A CB -0.788 18.434 19.000 0.369 0.000 0.818 52 A HN 0.416 nan 8.150 nan 0.000 0.445 53 R N -1.023 119.522 120.500 0.076 0.000 2.073 53 R HA -0.172 4.168 4.340 0.000 0.000 0.234 53 R C 2.172 178.484 176.300 0.019 0.000 1.134 53 R CA 1.697 57.826 56.100 0.047 0.000 0.952 53 R CB -0.217 30.113 30.300 0.051 0.000 0.850 53 R HN 0.468 nan 8.270 nan 0.000 0.433 54 Q N 0.497 120.305 119.800 0.013 0.000 2.167 54 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 54 Q C 2.239 178.203 176.000 -0.060 0.000 0.970 54 Q CA 1.007 56.800 55.803 -0.017 0.000 0.855 54 Q CB -0.173 28.558 28.738 -0.011 0.000 0.911 54 Q HN 0.421 nan 8.270 nan 0.000 0.438 55 L N 0.498 121.656 121.223 -0.108 0.000 2.046 55 L HA -0.226 4.114 4.340 0.000 0.000 0.208 55 L C 2.459 179.291 176.870 -0.063 0.000 1.077 55 L CA 1.449 56.208 54.840 -0.136 0.000 0.747 55 L CB -0.312 41.596 42.059 -0.252 0.000 0.896 55 L HN 0.198 nan 8.230 nan 0.000 0.432 56 E N 0.448 120.631 120.200 -0.029 0.000 2.047 56 E HA -0.243 4.107 4.350 0.000 0.000 0.191 56 E C 2.247 178.843 176.600 -0.007 0.000 0.987 56 E CA 1.270 57.668 56.400 -0.004 0.000 0.799 56 E CB -0.069 29.642 29.700 0.017 0.000 0.752 56 E HN 0.147 nan 8.360 nan 0.000 0.449 57 R N -0.789 119.705 120.500 -0.009 0.000 2.091 57 R HA -0.067 4.273 4.340 0.000 0.000 0.238 57 R C 1.763 178.054 176.300 -0.015 0.000 1.136 57 R CA 1.571 57.667 56.100 -0.008 0.000 0.959 57 R CB -0.539 29.758 30.300 -0.005 0.000 0.856 57 R HN 0.270 nan 8.270 nan 0.000 0.437 58 G N -1.362 107.423 108.800 -0.026 0.000 3.383 58 G HA2 0.215 4.175 3.960 0.000 0.000 0.251 58 G HA3 0.215 4.175 3.960 0.000 0.000 0.251 58 G C 0.538 175.421 174.900 -0.028 0.000 1.203 58 G CA 0.179 45.261 45.100 -0.029 0.000 0.852 58 G HN 0.530 nan 8.290 nan 0.000 0.531 59 G N 0.790 109.577 108.800 -0.022 0.000 2.283 59 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 59 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 59 G C 0.211 175.096 174.900 -0.025 0.000 1.029 59 G CA 0.454 45.543 45.100 -0.018 0.000 0.840 59 G HN 0.683 nan 8.290 nan 0.000 0.505 60 D N -1.290 119.087 120.400 -0.039 0.000 2.723 60 D HA -0.123 4.517 4.640 0.000 0.000 0.236 60 D C 0.346 176.618 176.300 -0.047 0.000 1.138 60 D CA 1.341 55.311 54.000 -0.050 0.000 0.676 60 D CB -0.500 40.283 40.800 -0.028 0.000 1.069 60 D HN 0.462 nan 8.370 nan 0.000 0.430 61 D N 0.241 120.611 120.400 -0.049 0.000 2.427 61 D HA 0.430 5.071 4.640 0.000 0.000 0.224 61 D C 1.107 177.372 176.300 -0.058 0.000 1.157 61 D CA 1.080 55.053 54.000 -0.045 0.000 0.828 61 D CB 0.169 40.949 40.800 -0.034 0.000 0.974 61 D HN 0.541 nan 8.370 nan 0.000 0.498 62 G N -0.608 108.143 108.800 -0.082 0.000 2.697 62 G HA2 -0.053 3.907 3.960 0.000 0.000 0.686 62 G HA3 -0.053 3.907 3.960 0.000 0.000 0.686 62 G C -1.003 173.826 174.900 -0.118 0.000 1.179 62 G CA -0.921 44.118 45.100 -0.101 0.000 0.765 62 G HN 0.078 nan 8.290 nan 0.000 0.649 63 V N 2.327 122.144 119.914 -0.162 0.000 2.540 63 V HA 0.685 4.806 4.120 0.000 0.000 0.302 63 V C 0.040 176.028 176.094 -0.177 0.000 1.035 63 V CA -0.840 61.347 62.300 -0.188 0.000 0.873 63 V CB 1.648 33.297 31.823 -0.292 0.000 0.992 63 V HN 1.022 nan 8.190 nan 0.000 0.428 64 L N 5.029 126.175 121.223 -0.127 0.000 2.264 64 L HA 0.826 5.167 4.340 0.000 0.000 0.289 64 L C 0.277 177.062 176.870 -0.142 0.000 1.044 64 L CA 0.060 54.845 54.840 -0.091 0.000 0.807 64 L CB 1.086 43.124 42.059 -0.034 0.000 1.192 64 L HN 0.758 nan 8.230 nan 0.000 0.425 65 A N 6.163 128.886 122.820 -0.163 0.000 2.287 65 A HA 0.736 5.056 4.320 0.000 0.000 0.317 65 A C -1.228 176.242 177.584 -0.191 0.000 1.220 65 A CA -0.446 51.460 52.037 -0.219 0.000 0.835 65 A CB 0.419 19.290 19.000 -0.216 0.000 1.180 65 A HN 0.608 nan 8.150 nan 0.000 0.500 66 L N 4.856 125.902 121.223 -0.295 0.000 2.318 66 L HA 0.434 4.774 4.340 0.000 0.000 0.277 66 L C -0.107 176.607 176.870 -0.259 0.000 1.008 66 L CA -0.024 54.704 54.840 -0.186 0.000 0.846 66 L CB 0.849 42.842 42.059 -0.111 0.000 1.220 66 L HN 0.671 nan 8.230 nan 0.000 0.423 67 H N 2.058 121.210 119.070 0.136 0.000 2.651 67 H HA 0.427 4.983 4.556 0.000 0.000 0.353 67 H C -0.113 175.276 175.328 0.102 0.000 1.178 67 H CA -1.068 55.059 56.048 0.131 0.000 1.224 67 H CB 2.676 32.552 29.762 0.190 0.000 1.702 67 H HN 0.473 nan 8.280 nan 0.000 0.550 68 I N 1.186 121.888 120.570 0.221 0.000 2.880 68 I HA -0.149 4.021 4.170 0.000 0.000 0.296 68 I C 1.119 177.303 176.117 0.113 0.000 1.220 68 I CA 0.607 61.970 61.300 0.104 0.000 1.435 68 I CB 0.457 38.486 38.000 0.049 0.000 1.339 68 I HN 0.569 nan 8.210 nan 0.000 0.583 72 L N 0.317 121.540 121.223 0.000 0.000 2.609 72 L HA 0.356 4.696 4.340 0.000 0.000 0.230 72 L C 0.684 177.521 176.870 -0.054 0.000 1.087 72 L CA 0.290 55.084 54.840 -0.076 0.000 0.874 72 L CB 0.779 42.716 42.059 -0.203 0.000 1.114 72 L HN -0.071 nan 8.230 nan 0.000 0.488 73 S N -1.454 114.246 115.700 0.000 0.000 2.543 73 S HA 0.170 4.640 4.470 0.000 0.000 0.274 73 S C 0.552 175.192 174.600 0.066 0.000 1.149 73 S CA -0.180 58.032 58.200 0.021 0.000 0.866 73 S CB 1.523 64.735 63.200 0.021 0.000 1.111 73 S HN 0.131 nan 8.310 nan 0.000 0.457 74 S N 1.904 117.639 115.700 0.057 0.000 2.607 74 S HA 0.012 4.482 4.470 0.000 0.000 0.224 74 S C 1.472 176.115 174.600 0.073 0.000 0.969 74 S CA 1.069 59.314 58.200 0.076 0.000 0.927 74 S CB -0.581 62.646 63.200 0.046 0.000 0.772 74 S HN 0.699 nan 8.310 nan 0.000 0.533 75 T N 1.255 115.842 114.554 0.056 0.000 2.652 75 T HA -0.170 4.180 4.350 0.000 0.000 0.267 75 T C 1.118 175.829 174.700 0.018 0.000 1.039 75 T CA 1.692 63.781 62.100 -0.019 0.000 1.153 75 T CB -0.575 68.258 68.868 -0.057 0.000 0.863 75 T HN 0.775 nan 8.240 nan 0.000 0.428 76 W N 2.460 123.747 121.300 -0.022 0.000 2.338 76 W HA -0.241 4.420 4.660 0.001 0.000 0.304 76 W C 2.760 179.304 176.519 0.043 0.000 1.212 76 W CA 1.965 59.339 57.345 0.048 0.000 1.264 76 W CB -0.556 28.954 29.460 0.083 0.000 1.142 76 W HN 0.347 nan 8.180 nan 0.000 0.512 77 S N 0.313 116.100 115.700 0.145 0.000 2.382 77 S HA -0.158 4.312 4.470 0.000 0.000 0.228 77 S C 1.996 176.478 174.600 -0.197 0.000 1.027 77 S CA 1.438 59.566 58.200 -0.121 0.000 0.991 77 S CB -1.189 62.061 63.200 0.084 0.000 0.823 77 S HN 0.344 nan 8.310 nan 0.000 0.469 78 A N 2.112 124.866 122.820 -0.110 0.000 1.930 78 A HA 0.342 4.662 4.320 0.000 0.000 0.217 78 A C 2.547 180.053 177.584 -0.129 0.000 1.175 78 A CA 1.646 53.616 52.037 -0.112 0.000 0.627 78 A CB -1.462 17.483 19.000 -0.092 0.000 0.815 78 A HN 0.864 nan 8.150 nan 0.000 0.443 79 A N -0.446 122.291 122.820 -0.139 0.000 1.877 79 A HA -0.028 4.292 4.320 0.000 0.000 0.216 79 A C 2.233 179.812 177.584 -0.009 0.000 1.186 79 A CA 1.852 53.899 52.037 0.017 0.000 0.620 79 A CB -0.988 18.092 19.000 0.134 0.000 0.822 79 A HN 0.388 nan 8.150 nan 0.000 0.443 80 V N -0.172 119.562 119.914 -0.301 0.000 2.295 80 V HA -0.249 3.871 4.120 0.000 0.000 0.246 80 V C 2.764 178.770 176.094 -0.146 0.000 1.049 80 V CA 2.527 64.637 62.300 -0.318 0.000 1.024 80 V CB -1.353 30.077 31.823 -0.655 0.000 0.648 80 V HN 0.624 nan 8.190 nan 0.000 0.447 81 T N 0.490 114.955 114.554 -0.147 0.000 2.684 81 T HA -0.209 4.141 4.350 0.000 0.000 0.267 81 T C 2.061 176.739 174.700 -0.036 0.000 1.036 81 T CA 1.778 63.825 62.100 -0.088 0.000 1.148 81 T CB -0.498 68.316 68.868 -0.089 0.000 0.863 81 T HN 0.582 nan 8.240 nan 0.000 0.436 82 A N 1.475 124.298 122.820 0.006 0.000 1.902 82 A HA 0.155 4.475 4.320 0.000 0.000 0.217 82 A C 2.669 180.412 177.584 0.266 0.000 1.181 82 A CA 1.854 53.939 52.037 0.081 0.000 0.623 82 A CB -1.150 17.859 19.000 0.016 0.000 0.818 82 A HN 0.516 nan 8.150 nan 0.000 0.443 83 A N -0.171 122.848 122.820 0.332 0.000 1.978 83 A HA 0.156 4.476 4.320 0.000 0.000 0.220 83 A C 2.343 180.066 177.584 0.232 0.000 1.170 83 A CA 1.889 54.138 52.037 0.354 0.000 0.636 83 A CB -0.865 18.233 19.000 0.163 0.000 0.810 83 A HN 1.138 nan 8.150 nan 0.000 0.448 84 A N -0.956 121.913 122.820 0.081 0.000 2.216 84 A HA 0.180 4.500 4.320 0.000 0.000 0.214 84 A C 1.892 179.448 177.584 -0.047 0.000 1.160 84 A CA 1.208 53.253 52.037 0.015 0.000 0.725 84 A CB -0.502 18.484 19.000 -0.024 0.000 0.784 84 A HN 0.361 nan 8.150 nan 0.000 0.472 85 V N -0.943 118.885 119.914 -0.143 0.000 3.129 85 V HA 0.071 4.191 4.120 0.000 0.000 0.259 85 V C 0.394 176.202 176.094 -0.477 0.000 1.116 85 V CA 0.799 62.869 62.300 -0.384 0.000 1.127 85 V CB -0.709 30.758 31.823 -0.593 0.000 0.742 85 V HN 0.453 nan 8.190 nan 0.000 0.474 86 F N -0.709 119.254 119.950 0.022 0.000 2.557 86 F HA 0.477 5.004 4.527 0.000 0.000 0.336 86 F C 0.488 176.289 175.800 0.001 0.000 1.058 86 F CA -1.527 56.483 58.000 0.016 0.000 0.988 86 F CB 0.133 39.148 39.000 0.026 0.000 1.275 86 F HN -0.160 nan 8.300 nan 0.000 0.488 87 D N 0.919 121.444 120.400 0.209 0.000 2.449 87 D HA -0.044 4.596 4.640 0.000 0.000 0.236 87 D C 0.779 177.129 176.300 0.084 0.000 1.149 87 D CA 0.399 54.461 54.000 0.103 0.000 0.878 87 D CB 0.504 41.348 40.800 0.073 0.000 1.198 87 D HN 0.428 nan 8.370 nan 0.000 0.446 88 D N 0.921 121.346 120.400 0.042 0.000 2.133 88 D HA -0.174 4.466 4.640 0.000 0.000 0.192 88 D C 0.981 177.281 176.300 -0.000 0.000 1.001 88 D CA 1.209 55.220 54.000 0.019 0.000 0.844 88 D CB 0.056 40.858 40.800 0.003 0.000 0.944 88 D HN 0.416 nan 8.370 nan 0.000 0.447 89 D N -0.426 119.969 120.400 -0.009 0.000 2.363 89 D HA 0.025 4.665 4.640 0.000 0.000 0.220 89 D C 1.803 178.076 176.300 -0.045 0.000 0.994 89 D CA 0.200 54.181 54.000 -0.033 0.000 0.890 89 D CB 0.171 40.952 40.800 -0.032 0.000 0.906 89 D HN 0.056 nan 8.370 nan 0.000 0.530 90 S N -0.406 115.276 115.700 -0.030 0.000 2.362 90 S HA -0.001 4.469 4.470 0.000 0.000 0.221 90 S C 1.075 175.587 174.600 -0.146 0.000 1.032 90 S CA 0.343 58.495 58.200 -0.079 0.000 0.973 90 S CB 0.600 63.760 63.200 -0.066 0.000 0.849 90 S HN -0.007 nan 8.310 nan 0.000 0.465 91 V N 2.167 122.003 119.914 -0.129 0.000 2.448 91 V HA 0.556 4.676 4.120 0.000 0.000 0.295 91 V C -0.407 175.610 176.094 -0.127 0.000 1.025 91 V CA -0.813 61.364 62.300 -0.204 0.000 0.859 91 V CB 1.575 33.240 31.823 -0.263 0.000 0.988 91 V HN 0.094 nan 8.190 nan 0.000 0.431 92 R N 3.563 123.988 120.500 -0.125 0.000 2.343 92 R HA 0.661 5.001 4.340 0.000 0.000 0.320 92 R C -1.314 174.997 176.300 0.018 0.000 0.956 92 R CA -0.296 55.774 56.100 -0.049 0.000 0.836 92 R CB 1.596 31.879 30.300 -0.028 0.000 1.151 92 R HN 0.528 nan 8.270 nan 0.000 0.450 93 V N 5.820 125.785 119.914 0.085 0.000 2.350 93 V HA 0.308 4.428 4.120 0.000 0.000 0.276 93 V C -0.157 176.135 176.094 0.331 0.000 1.028 93 V CA -0.889 61.511 62.300 0.167 0.000 0.860 93 V CB 1.569 33.471 31.823 0.132 0.000 0.990 93 V HN 0.516 nan 8.190 nan 0.000 0.453 94 V N 3.846 123.933 119.914 0.289 0.000 2.555 94 V HA 0.157 4.277 4.120 0.000 0.000 0.286 94 V C 0.426 176.704 176.094 0.306 0.000 1.044 94 V CA -0.238 62.209 62.300 0.246 0.000 1.026 94 V CB 1.430 33.265 31.823 0.020 0.000 0.981 94 V HN 0.897 nan 8.190 nan 0.000 0.480 95 D N 3.740 124.294 120.400 0.257 0.000 2.453 95 D HA 0.097 4.737 4.640 0.000 0.000 0.223 95 D C 1.380 177.650 176.300 -0.051 0.000 1.183 95 D CA 0.165 54.194 54.000 0.047 0.000 0.933 95 D CB 1.260 42.034 40.800 -0.043 0.000 1.038 95 D HN 0.743 nan 8.370 nan 0.000 0.513 96 T N -0.428 114.112 114.554 -0.023 0.000 2.985 96 T HA -0.130 4.220 4.350 0.000 0.000 0.266 96 T C 1.271 175.962 174.700 -0.016 0.000 1.076 96 T CA 0.688 62.781 62.100 -0.011 0.000 1.135 96 T CB -0.542 68.344 68.868 0.031 0.000 0.890 96 T HN 0.493 nan 8.240 nan 0.000 0.480 97 S N 0.205 115.886 115.700 -0.032 0.000 3.367 97 S HA -0.163 4.307 4.470 0.000 0.000 0.375 97 S C 0.115 174.861 174.600 0.244 0.000 0.962 97 S CA 0.547 58.777 58.200 0.051 0.000 1.229 97 S CB -2.307 60.845 63.200 -0.080 0.000 0.905 97 S HN 0.977 nan 8.310 nan 0.000 0.482 98 S N 0.095 115.943 115.700 0.247 0.000 2.752 98 S HA 0.920 5.390 4.470 0.000 0.000 0.284 98 S C -1.144 173.500 174.600 0.073 0.000 1.189 98 S CA -0.484 57.874 58.200 0.263 0.000 0.835 98 S CB 1.475 64.750 63.200 0.124 0.000 1.192 98 S HN 1.709 nan 8.310 nan 0.000 0.506 99 L N -1.220 120.006 121.223 0.005 0.000 2.671 99 L HA 0.872 5.212 4.340 0.000 0.000 0.259 99 L C -0.015 176.845 176.870 -0.017 0.000 1.021 99 L CA -0.084 54.725 54.840 -0.052 0.000 0.871 99 L CB 0.943 42.899 42.059 -0.173 0.000 1.472 99 L HN 1.399 nan 8.230 nan 0.000 0.410 103 V N 1.182 121.107 119.914 0.018 0.000 2.358 103 V HA -0.070 4.050 4.120 0.000 0.000 0.246 103 V C 2.769 178.859 176.094 -0.008 0.000 1.047 103 V CA 2.598 64.898 62.300 0.001 0.000 1.035 103 V CB -1.188 30.639 31.823 0.007 0.000 0.658 103 V HN 0.666 nan 8.190 nan 0.000 0.452 104 G N -0.227 108.578 108.800 0.009 0.000 2.418 104 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 104 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 104 G C 1.775 176.669 174.900 -0.010 0.000 1.158 104 G CA 1.081 46.183 45.100 0.003 0.000 0.771 104 G HN 0.601 nan 8.290 nan 0.000 0.545 105 A N 1.193 124.026 122.820 0.023 0.000 1.902 105 A HA 0.255 4.575 4.320 0.000 0.000 0.217 105 A C 2.830 180.364 177.584 -0.083 0.000 1.181 105 A CA 2.280 54.293 52.037 -0.040 0.000 0.623 105 A CB -0.818 18.215 19.000 0.055 0.000 0.818 105 A HN 0.811 nan 8.150 nan 0.000 0.443 106 A N 0.043 122.831 122.820 -0.054 0.000 1.908 106 A HA 0.308 4.628 4.320 0.000 0.000 0.218 106 A C 1.795 179.330 177.584 -0.081 0.000 1.181 106 A CA 1.470 53.464 52.037 -0.072 0.000 0.627 106 A CB -1.184 17.775 19.000 -0.068 0.000 0.818 106 A HN 1.142 nan 8.150 nan 0.000 0.445 110 A N 0.598 123.374 122.820 -0.075 0.000 1.898 110 A HA 0.340 4.660 4.320 0.000 0.000 0.216 110 A C 2.349 179.902 177.584 -0.051 0.000 1.181 110 A CA 2.397 54.399 52.037 -0.058 0.000 0.620 110 A CB -0.940 18.024 19.000 -0.059 0.000 0.819 110 A HN 1.608 nan 8.150 nan 0.000 0.442 111 A N -0.172 122.614 122.820 -0.058 0.000 1.933 111 A HA -0.050 4.271 4.320 0.000 0.000 0.218 111 A C 1.717 179.272 177.584 -0.047 0.000 1.175 111 A CA 0.766 52.772 52.037 -0.051 0.000 0.628 111 A CB -0.319 18.649 19.000 -0.053 0.000 0.814 111 A HN 0.560 nan 8.150 nan 0.000 0.444 117 G N 1.320 110.111 108.800 -0.016 0.000 2.132 117 G HA2 -0.099 3.861 3.960 0.000 0.000 0.234 117 G HA3 -0.099 3.861 3.960 0.000 0.000 0.234 117 G C 0.609 175.501 174.900 -0.013 0.000 0.989 117 G CA 0.317 45.408 45.100 -0.015 0.000 0.676 117 G HN 0.693 nan 8.290 nan 0.000 0.522 118 A N 0.264 123.076 122.820 -0.014 0.000 2.466 118 A HA 0.669 4.989 4.320 0.000 0.000 0.238 118 A C 1.265 178.843 177.584 -0.010 0.000 1.074 118 A CA 0.985 53.015 52.037 -0.010 0.000 0.774 118 A CB 0.226 19.220 19.000 -0.010 0.000 1.015 118 A HN 2.079 nan 8.150 nan 0.000 0.498 119 S N 1.643 117.339 115.700 -0.006 0.000 2.600 119 S HA 0.231 4.701 4.470 0.000 0.000 0.265 119 S C 1.233 175.832 174.600 -0.001 0.000 1.325 119 S CA -0.190 58.005 58.200 -0.007 0.000 1.002 119 S CB 0.416 63.612 63.200 -0.007 0.000 0.921 119 S HN 0.723 nan 8.310 nan 0.000 0.554 120 L N 0.421 121.638 121.223 -0.009 0.000 1.997 120 L HA -0.226 4.114 4.340 0.000 0.000 0.216 120 L C 2.993 179.884 176.870 0.036 0.000 1.074 120 L CA 2.429 57.268 54.840 -0.002 0.000 0.763 120 L CB -0.698 41.343 42.059 -0.030 0.000 0.890 120 L HN 0.942 nan 8.230 nan 0.000 0.434 121 Q N 0.374 120.182 119.800 0.014 0.000 2.077 121 Q HA -0.285 4.055 4.340 0.000 0.000 0.206 121 Q C 1.913 177.970 176.000 0.095 0.000 0.989 121 Q CA 2.316 58.141 55.803 0.037 0.000 0.853 121 Q CB -0.150 28.587 28.738 -0.001 0.000 0.907 121 Q HN 0.508 nan 8.270 nan 0.000 0.418 122 E N -1.281 118.951 120.200 0.052 0.000 2.077 122 E HA -0.168 4.182 4.350 0.000 0.000 0.193 122 E C 2.176 178.802 176.600 0.044 0.000 0.989 122 E CA 1.234 57.660 56.400 0.043 0.000 0.800 122 E CB -0.134 29.576 29.700 0.016 0.000 0.746 122 E HN 0.442 nan 8.360 nan 0.000 0.452 123 C N 0.201 119.526 119.300 0.043 0.000 2.446 123 C HA -0.129 4.331 4.460 0.000 0.000 0.277 123 C C 2.459 177.476 174.990 0.044 0.000 1.275 123 C CA 0.410 59.443 59.018 0.025 0.000 1.727 123 C CB -0.964 26.783 27.740 0.011 0.000 2.010 123 C HN 0.496 nan 8.230 nan 0.000 0.486 124 Y N 2.472 122.753 120.300 -0.032 0.000 2.081 124 Y HA -0.259 4.291 4.550 0.000 0.000 0.280 124 Y C 2.168 178.058 175.900 -0.017 0.000 1.163 124 Y CA 2.259 60.345 58.100 -0.024 0.000 1.135 124 Y CB -0.468 37.981 38.460 -0.019 0.000 0.970 124 Y HN 0.326 nan 8.280 nan 0.000 0.498 125 D N -0.159 120.307 120.400 0.110 0.000 2.178 125 D HA -0.157 4.483 4.640 0.000 0.000 0.202 125 D C 2.106 178.368 176.300 -0.063 0.000 0.974 125 D CA 1.335 55.348 54.000 0.022 0.000 0.841 125 D CB -0.320 40.538 40.800 0.097 0.000 0.953 125 D HN 0.437 nan 8.370 nan 0.000 0.478 126 I N 0.955 121.494 120.570 -0.052 0.000 2.439 126 I HA -0.111 4.059 4.170 0.000 0.000 0.251 126 I C 2.089 178.147 176.117 -0.098 0.000 1.139 126 I CA 0.601 61.864 61.300 -0.063 0.000 1.438 126 I CB -0.324 37.648 38.000 -0.047 0.000 1.085 126 I HN -0.114 nan 8.210 nan 0.000 0.427 127 A N -0.403 122.335 122.820 -0.136 0.000 1.877 127 A HA -0.160 4.160 4.320 0.000 0.000 0.216 127 A C 2.388 179.860 177.584 -0.186 0.000 1.186 127 A CA 2.199 54.139 52.037 -0.161 0.000 0.620 127 A CB -1.215 17.671 19.000 -0.190 0.000 0.822 127 A HN 0.269 nan 8.150 nan 0.000 0.443 128 V N 0.466 120.213 119.914 -0.278 0.000 2.358 128 V HA -0.245 3.875 4.120 0.000 0.000 0.246 128 V C 2.325 178.343 176.094 -0.127 0.000 1.047 128 V CA 2.480 64.636 62.300 -0.241 0.000 1.035 128 V CB -0.809 30.818 31.823 -0.328 0.000 0.658 128 V HN 0.773 nan 8.190 nan 0.000 0.452 129 D N -0.140 120.200 120.400 -0.100 0.000 2.117 129 D HA -0.184 4.456 4.640 0.000 0.000 0.197 129 D C 2.110 178.384 176.300 -0.043 0.000 0.987 129 D CA 1.958 55.925 54.000 -0.055 0.000 0.829 129 D CB -0.086 40.690 40.800 -0.040 0.000 0.961 129 D HN 0.401 nan 8.370 nan 0.000 0.460 130 T N 0.363 114.884 114.554 -0.054 0.000 2.720 130 T HA -0.076 4.274 4.350 0.000 0.000 0.268 130 T C 1.111 175.797 174.700 -0.023 0.000 1.037 130 T CA 0.515 62.592 62.100 -0.038 0.000 1.144 130 T CB -0.226 68.608 68.868 -0.058 0.000 0.864 130 T HN 0.097 nan 8.240 nan 0.000 0.444 134 S N -0.109 115.655 115.700 0.106 0.000 2.664 134 S HA 0.692 5.162 4.470 0.000 0.000 0.304 134 S C -0.388 174.242 174.600 0.050 0.000 1.099 134 S CA -0.683 57.584 58.200 0.112 0.000 1.003 134 S CB 2.735 65.956 63.200 0.034 0.000 1.092 134 S HN -0.002 nan 8.310 nan 0.000 0.525 135 E N 0.354 120.549 120.200 -0.008 0.000 2.356 135 E HA 0.539 4.889 4.350 0.000 0.000 0.275 135 E C -1.375 174.962 176.600 -0.439 0.000 0.904 135 E CA -0.655 55.527 56.400 -0.362 0.000 0.757 135 E CB 2.218 31.496 29.700 -0.703 0.000 1.232 135 E HN 0.714 nan 8.360 nan 0.000 0.442 136 T N 1.792 116.024 114.554 -0.536 0.000 2.881 136 T HA 0.492 4.842 4.350 0.000 0.000 0.291 136 T C -0.915 173.599 174.700 -0.311 0.000 0.990 136 T CA -0.699 61.239 62.100 -0.270 0.000 0.976 136 T CB 0.723 69.575 68.868 -0.026 0.000 0.970 136 T HN 0.183 nan 8.240 nan 0.000 0.438 137 W N 3.470 124.841 121.300 0.117 0.000 2.864 137 W HA 0.658 5.318 4.660 -0.000 0.000 0.343 137 W C -0.910 175.681 176.519 0.120 0.000 1.109 137 W CA -1.132 56.286 57.345 0.121 0.000 1.192 137 W CB 1.530 31.058 29.460 0.114 0.000 1.426 137 W HN 0.350 nan 8.180 nan 0.000 0.529 138 I N 2.627 123.419 120.570 0.371 0.000 2.512 138 I HA 0.132 4.302 4.170 0.000 0.000 0.287 138 I C -0.948 175.344 176.117 0.293 0.000 1.069 138 I CA -1.142 60.324 61.300 0.277 0.000 1.056 138 I CB 1.180 39.288 38.000 0.179 0.000 1.229 138 I HN 0.327 nan 8.210 nan 0.000 0.429 139 Y N 7.124 127.553 120.300 0.215 0.000 2.377 139 Y HA 0.516 5.066 4.550 -0.000 0.000 0.330 139 Y C -0.980 175.031 175.900 0.185 0.000 1.108 139 Y CA -0.097 58.136 58.100 0.221 0.000 1.308 139 Y CB 0.874 39.536 38.460 0.337 0.000 1.216 139 Y HN 0.477 nan 8.280 nan 0.000 0.518 140 L N 7.134 127.966 121.223 -0.652 0.000 2.333 140 L HA 0.222 4.563 4.340 0.000 0.000 0.280 140 L C 0.642 177.033 176.870 -0.798 0.000 1.004 140 L CA -0.832 53.703 54.840 -0.510 0.000 0.820 140 L CB 1.494 43.437 42.059 -0.193 0.000 1.247 140 L HN 0.801 nan 8.230 nan 0.000 0.416 141 H N 3.984 122.728 119.070 -0.543 0.000 2.423 141 H HA 0.020 4.576 4.556 0.000 0.000 0.297 141 H C 0.345 175.588 175.328 -0.142 0.000 1.075 141 H CA 1.172 57.063 56.048 -0.260 0.000 1.342 141 H CB 0.406 30.161 29.762 -0.012 0.000 1.395 141 H HN 0.635 nan 8.280 nan 0.000 0.530 142 R N -1.625 118.701 120.500 -0.291 0.000 2.764 142 R HA 0.369 4.709 4.340 0.000 0.000 0.270 142 R C -0.753 175.480 176.300 -0.110 0.000 1.014 142 R CA -0.655 55.293 56.100 -0.254 0.000 0.904 142 R CB 0.388 30.567 30.300 -0.201 0.000 1.236 142 R HN 0.090 nan 8.270 nan 0.000 0.466 143 I N 0.831 121.356 120.570 -0.075 0.000 4.057 143 I HA 0.131 4.301 4.170 0.000 0.000 0.334 143 I C 0.317 176.476 176.117 0.071 0.000 1.308 143 I CA 0.364 61.661 61.300 -0.005 0.000 1.125 143 I CB 0.280 38.269 38.000 -0.020 0.000 1.034 143 I HN 0.718 nan 8.210 nan 0.000 0.401 144 D N 1.272 121.699 120.400 0.044 0.000 2.106 144 D HA -0.231 4.409 4.640 0.000 0.000 0.191 144 D C 1.952 178.365 176.300 0.188 0.000 0.997 144 D CA 1.759 55.822 54.000 0.104 0.000 0.834 144 D CB -0.284 40.550 40.800 0.057 0.000 0.956 144 D HN 0.440 nan 8.370 nan 0.000 0.448 145 E N 0.541 120.822 120.200 0.136 0.000 2.107 145 E HA -0.089 4.261 4.350 0.000 0.000 0.191 145 E C 2.379 179.089 176.600 0.183 0.000 0.982 145 E CA 0.213 56.703 56.400 0.150 0.000 0.809 145 E CB -0.636 29.123 29.700 0.098 0.000 0.756 145 E HN 0.351 nan 8.360 nan 0.000 0.459 146 I N 0.237 120.903 120.570 0.160 0.000 2.394 146 I HA -0.127 4.043 4.170 0.000 0.000 0.251 146 I C 1.247 177.452 176.117 0.147 0.000 1.136 146 I CA 0.510 61.893 61.300 0.138 0.000 1.425 146 I CB 0.140 38.203 38.000 0.104 0.000 1.079 146 I HN 0.077 nan 8.210 nan 0.000 0.425 150 G N 1.863 110.522 108.800 -0.235 0.000 2.184 150 G HA2 -0.312 3.648 3.960 0.000 0.000 0.264 150 G HA3 -0.312 3.648 3.960 0.000 0.000 0.264 150 G C 0.672 175.474 174.900 -0.164 0.000 0.975 150 G CA 0.603 45.573 45.100 -0.216 0.000 0.642 150 G HN 0.596 nan 8.290 nan 0.000 0.536 151 R N 0.230 120.634 120.500 -0.160 0.000 2.310 151 R HA 0.413 4.753 4.340 0.000 0.000 0.202 151 R C 1.349 177.626 176.300 -0.038 0.000 0.933 151 R CA 0.835 56.873 56.100 -0.103 0.000 1.054 151 R CB -0.090 30.128 30.300 -0.136 0.000 0.985 151 R HN 0.800 nan 8.270 nan 0.000 0.489 152 I N -2.194 118.350 120.570 -0.043 0.000 2.509 152 I HA 0.499 4.669 4.170 0.000 0.000 0.293 152 I C 0.061 176.173 176.117 -0.009 0.000 1.020 152 I CA -1.303 60.002 61.300 0.009 0.000 1.088 152 I CB 2.209 40.245 38.000 0.059 0.000 1.267 152 I HN -0.058 nan 8.210 nan 0.000 0.430 153 S N 2.747 118.457 115.700 0.017 0.000 2.566 153 S HA -0.002 4.469 4.470 0.000 0.000 0.280 153 S C 1.329 175.966 174.600 0.061 0.000 1.343 153 S CA 0.267 58.479 58.200 0.021 0.000 1.036 153 S CB 0.807 64.024 63.200 0.029 0.000 0.866 153 S HN 0.895 nan 8.310 nan 0.000 0.526 154 T N 0.423 115.018 114.554 0.068 0.000 2.929 154 T HA -0.055 4.296 4.350 0.000 0.000 0.271 154 T C 1.917 176.691 174.700 0.124 0.000 1.085 154 T CA 0.966 63.154 62.100 0.146 0.000 1.125 154 T CB -0.872 68.072 68.868 0.125 0.000 0.874 154 T HN 0.902 nan 8.240 nan 0.000 0.494 155 A N 2.354 125.222 122.820 0.079 0.000 1.858 155 A HA -0.063 4.257 4.320 0.000 0.000 0.216 155 A C 2.639 180.264 177.584 0.067 0.000 1.190 155 A CA 2.025 54.099 52.037 0.062 0.000 0.617 155 A CB -1.438 17.588 19.000 0.043 0.000 0.827 155 A HN 0.565 nan 8.150 nan 0.000 0.443 156 T N 0.215 114.814 114.554 0.073 0.000 3.007 156 T HA 0.322 4.672 4.350 0.000 0.000 0.270 156 T C 1.101 175.861 174.700 0.100 0.000 1.107 156 T CA 0.696 62.842 62.100 0.078 0.000 1.118 156 T CB -0.468 68.447 68.868 0.077 0.000 0.889 156 T HN 0.632 nan 8.240 nan 0.000 0.506 160 S N 0.794 116.506 115.700 0.020 0.000 2.345 160 S HA -0.207 4.264 4.470 0.000 0.000 0.220 160 S C 1.998 176.583 174.600 -0.025 0.000 1.031 160 S CA 2.941 61.145 58.200 0.005 0.000 0.996 160 S CB -0.301 62.909 63.200 0.017 0.000 0.882 160 S HN 0.710 nan 8.310 nan 0.000 0.445 161 T N 2.725 117.251 114.554 -0.047 0.000 2.653 161 T HA -0.025 4.325 4.350 0.000 0.000 0.268 161 T C 1.155 175.826 174.700 -0.047 0.000 1.035 161 T CA 1.283 63.340 62.100 -0.071 0.000 1.154 161 T CB -0.874 67.938 68.868 -0.094 0.000 0.862 161 T HN 0.643 nan 8.240 nan 0.000 0.441 165 T N -1.628 112.908 114.554 -0.030 0.000 2.962 165 T HA 0.008 4.358 4.350 0.000 0.000 0.270 165 T C 0.912 175.560 174.700 -0.086 0.000 1.088 165 T CA 1.219 63.282 62.100 -0.062 0.000 1.127 165 T CB -0.249 68.577 68.868 -0.070 0.000 0.883 165 T HN 0.467 nan 8.240 nan 0.000 0.493 166 R N 1.918 122.388 120.500 -0.050 0.000 2.681 166 R HA 0.313 4.653 4.340 0.000 0.000 0.277 166 R C -2.925 173.372 176.300 -0.005 0.000 1.563 166 R CA -1.697 54.358 56.100 -0.076 0.000 1.673 166 R CB 1.275 31.587 30.300 0.019 0.000 1.258 166 R HN 0.385 nan 8.270 nan 0.000 0.650 167 P HA 0.178 nan 4.420 nan 0.000 0.276 167 P C 0.101 177.472 177.300 0.118 0.000 1.252 167 P CA -0.308 62.827 63.100 0.058 0.000 0.802 167 P CB 1.178 32.905 31.700 0.045 0.000 1.035 171 F N 4.500 124.402 119.950 -0.080 0.000 2.313 171 F HA 0.510 5.038 4.527 0.000 0.000 0.369 171 F C -0.796 174.935 175.800 -0.115 0.000 1.109 171 F CA -0.355 57.599 58.000 -0.077 0.000 1.132 171 F CB 0.751 39.712 39.000 -0.065 0.000 1.291 171 F HN 0.542 nan 8.300 nan 0.000 0.496 172 N N 3.137 121.498 118.700 -0.565 0.000 2.287 172 N HA 0.441 5.181 4.740 0.000 0.000 0.289 172 N C 0.129 175.350 175.510 -0.480 0.000 1.066 172 N CA 0.233 53.004 53.050 -0.465 0.000 0.841 172 N CB 1.982 40.322 38.487 -0.245 0.000 1.599 172 N HN 0.770 nan 8.380 nan 0.000 0.476 173 G N 1.901 110.453 108.800 -0.413 0.000 2.225 173 G HA2 -0.056 3.904 3.960 0.000 0.000 0.267 173 G HA3 -0.056 3.904 3.960 0.000 0.000 0.267 173 G C 0.864 175.553 174.900 -0.352 0.000 1.024 173 G CA 0.830 45.746 45.100 -0.306 0.000 0.784 173 G HN 1.805 nan 8.290 nan 0.000 0.507 174 G N -1.966 106.468 108.800 -0.610 0.000 2.160 174 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 174 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 174 G C 0.310 175.051 174.900 -0.264 0.000 1.022 174 G CA 1.213 46.037 45.100 -0.461 0.000 0.741 174 G HN 1.074 nan 8.290 nan 0.000 0.508 178 I N 1.694 122.322 120.570 0.097 0.000 2.396 178 I HA 0.161 4.332 4.170 0.000 0.000 0.289 178 I C 0.947 177.134 176.117 0.117 0.000 1.056 178 I CA 0.292 61.656 61.300 0.106 0.000 1.365 178 I CB 0.918 38.967 38.000 0.081 0.000 1.407 178 I HN 0.735 nan 8.210 nan 0.000 0.509 179 A N 5.368 128.283 122.820 0.158 0.000 2.267 179 A HA 0.683 5.003 4.320 0.000 0.000 0.213 179 A C 0.812 178.465 177.584 0.114 0.000 1.192 179 A CA 0.649 52.787 52.037 0.168 0.000 0.851 179 A CB 0.155 19.330 19.000 0.291 0.000 0.881 179 A HN 0.790 nan 8.150 nan 0.000 0.494 183 R N 0.226 120.750 120.500 0.039 0.000 2.517 183 R HA 0.272 4.612 4.340 0.000 0.000 0.265 183 R C 0.097 176.417 176.300 0.033 0.000 0.921 183 R CA 0.238 56.352 56.100 0.024 0.000 1.054 183 R CB 1.105 31.407 30.300 0.004 0.000 1.340 183 R HN 0.750 nan 8.270 nan 0.000 0.551 184 T N -3.075 111.500 114.554 0.036 0.000 2.916 184 T HA 0.145 4.495 4.350 0.000 0.000 0.292 184 T C 0.719 175.409 174.700 -0.016 0.000 1.055 184 T CA -0.847 61.263 62.100 0.016 0.000 1.009 184 T CB 2.636 71.490 68.868 -0.024 0.000 1.118 184 T HN -0.040 nan 8.240 nan 0.000 0.497 185 Q N 1.062 120.783 119.800 -0.131 0.000 2.084 185 Q HA -0.042 4.298 4.340 0.000 0.000 0.202 185 Q C 1.319 176.912 176.000 -0.678 0.000 0.978 185 Q CA 1.173 56.610 55.803 -0.611 0.000 0.844 185 Q CB -0.264 28.022 28.738 -0.754 0.000 0.898 185 Q HN 0.754 nan 8.270 nan 0.000 0.426 189 F N 1.851 121.728 119.950 -0.121 0.000 2.146 189 F HA 0.363 4.890 4.527 0.000 0.000 0.298 189 F C 2.085 177.822 175.800 -0.105 0.000 1.096 189 F CA 0.496 58.412 58.000 -0.141 0.000 1.275 189 F CB -1.030 37.868 39.000 -0.170 0.000 1.008 189 F HN 0.348 nan 8.300 nan 0.000 0.480 193 V N 1.176 120.980 119.914 -0.183 0.000 2.252 193 V HA -0.331 3.789 4.120 0.000 0.000 0.249 193 V C 2.375 178.398 176.094 -0.117 0.000 1.056 193 V CA 2.596 64.818 62.300 -0.131 0.000 1.022 193 V CB -0.560 31.220 31.823 -0.071 0.000 0.641 193 V HN 0.639 nan 8.190 nan 0.000 0.445 194 E N 0.004 120.142 120.200 -0.103 0.000 2.058 194 E HA -0.246 4.105 4.350 0.000 0.000 0.194 194 E C 2.216 178.754 176.600 -0.103 0.000 0.997 194 E CA 1.755 58.109 56.400 -0.076 0.000 0.801 194 E CB -0.225 29.441 29.700 -0.057 0.000 0.746 194 E HN 0.579 nan 8.360 nan 0.000 0.450 195 L N 0.444 121.551 121.223 -0.194 0.000 2.012 195 L HA -0.229 4.111 4.340 0.000 0.000 0.210 195 L C 2.739 179.508 176.870 -0.169 0.000 1.073 195 L CA 1.394 56.099 54.840 -0.225 0.000 0.748 195 L CB -0.576 41.205 42.059 -0.463 0.000 0.891 195 L HN 0.267 nan 8.230 nan 0.000 0.431 196 A N -0.889 121.774 122.820 -0.261 0.000 1.933 196 A HA -0.268 4.052 4.320 0.000 0.000 0.218 196 A C 2.275 179.957 177.584 0.163 0.000 1.175 196 A CA 1.779 53.847 52.037 0.051 0.000 0.628 196 A CB -0.544 18.463 19.000 0.011 0.000 0.814 196 A HN 0.513 nan 8.150 nan 0.000 0.444 197 Q N -0.492 119.338 119.800 0.050 0.000 2.079 197 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 197 Q C 1.936 177.964 176.000 0.047 0.000 0.974 197 Q CA 1.524 57.365 55.803 0.062 0.000 0.840 197 Q CB -0.204 28.548 28.738 0.024 0.000 0.898 197 Q HN 0.715 nan 8.270 nan 0.000 0.430 198 I N 0.219 120.796 120.570 0.011 0.000 2.252 198 I HA -0.250 3.920 4.170 0.000 0.000 0.245 198 I C 2.552 178.648 176.117 -0.035 0.000 1.102 198 I CA 0.997 62.294 61.300 -0.006 0.000 1.385 198 I CB -0.165 37.827 38.000 -0.013 0.000 1.064 198 I HN 0.107 nan 8.210 nan 0.000 0.414 199 R N 1.632 122.089 120.500 -0.071 0.000 2.115 199 R HA -0.060 4.280 4.340 0.000 0.000 0.230 199 R C 2.114 178.211 176.300 -0.339 0.000 1.111 199 R CA 1.644 57.564 56.100 -0.301 0.000 0.976 199 R CB -0.641 29.369 30.300 -0.484 0.000 0.870 199 R HN 0.339 nan 8.270 nan 0.000 0.445 200 A N 0.193 123.033 122.820 0.034 0.000 2.015 200 A HA -0.084 4.236 4.320 0.000 0.000 0.219 200 A C 0.606 178.268 177.584 0.129 0.000 1.163 200 A CA 1.223 53.436 52.037 0.293 0.000 0.646 200 A CB -0.459 18.750 19.000 0.348 0.000 0.806 200 A HN 0.544 nan 8.150 nan 0.000 0.448 201 D N -2.841 117.590 120.400 0.053 0.000 2.689 201 D HA -0.124 4.516 4.640 0.000 0.000 0.237 201 D C 0.990 177.320 176.300 0.050 0.000 1.148 201 D CA 1.809 55.828 54.000 0.032 0.000 0.656 201 D CB -1.529 39.276 40.800 0.008 0.000 1.050 201 D HN 1.347 nan 8.370 nan 0.000 0.426 202 G N -0.858 107.978 108.800 0.061 0.000 2.220 202 G HA2 -0.344 3.616 3.960 0.000 0.000 0.269 202 G HA3 -0.344 3.616 3.960 0.000 0.000 0.269 202 G C 0.192 175.132 174.900 0.066 0.000 0.977 202 G CA 0.705 45.839 45.100 0.057 0.000 0.634 202 G HN 0.523 nan 8.290 nan 0.000 0.539 203 E N 1.005 121.257 120.200 0.088 0.000 2.283 203 E HA 0.431 4.781 4.350 0.000 0.000 0.271 203 E C -2.360 174.298 176.600 0.096 0.000 1.031 203 E CA -2.093 54.361 56.400 0.089 0.000 0.868 203 E CB 0.879 30.638 29.700 0.100 0.000 1.094 203 E HN 0.095 nan 8.360 nan 0.000 0.401 204 P HA -0.009 nan 4.420 nan 0.000 0.266 204 P C -0.702 176.603 177.300 0.008 0.000 1.195 204 P CA 0.160 63.281 63.100 0.036 0.000 0.768 204 P CB 0.486 32.202 31.700 0.026 0.000 0.838 205 V N 3.444 123.310 119.914 -0.080 0.000 2.735 205 V HA 0.396 4.516 4.120 0.000 0.000 0.310 205 V C -0.443 175.485 176.094 -0.277 0.000 1.061 205 V CA -0.691 61.465 62.300 -0.240 0.000 0.913 205 V CB 1.675 33.275 31.823 -0.373 0.000 1.005 205 V HN 0.369 nan 8.190 nan 0.000 0.428 206 F N 5.440 125.157 119.950 -0.388 0.000 2.411 206 F HA 0.685 5.212 4.527 0.000 0.000 0.350 206 F C -0.392 175.152 175.800 -0.427 0.000 1.114 206 F CA -0.740 57.035 58.000 -0.375 0.000 1.135 206 F CB 0.512 39.364 39.000 -0.247 0.000 1.120 206 F HN 0.286 nan 8.300 nan 0.000 0.495 207 I N 6.073 125.762 120.570 -1.468 0.000 2.466 207 I HA 0.471 4.641 4.170 0.000 0.000 0.289 207 I C -0.777 174.695 176.117 -1.076 0.000 1.026 207 I CA -0.913 59.724 61.300 -1.105 0.000 1.078 207 I CB 1.651 39.196 38.000 -0.758 0.000 1.249 207 I HN 0.765 nan 8.210 nan 0.000 0.429 208 A N 7.994 130.383 122.820 -0.719 0.000 2.287 208 A HA 0.755 5.075 4.320 0.000 0.000 0.317 208 A C -0.611 176.896 177.584 -0.129 0.000 1.220 208 A CA -0.460 51.376 52.037 -0.335 0.000 0.835 208 A CB 0.679 19.577 19.000 -0.169 0.000 1.180 208 A HN 0.668 nan 8.150 nan 0.000 0.500 209 I N 2.974 123.512 120.570 -0.054 0.000 2.312 209 I HA 0.446 4.616 4.170 0.000 0.000 0.290 209 I C 0.896 177.025 176.117 0.019 0.000 1.008 209 I CA -0.238 61.058 61.300 -0.008 0.000 1.226 209 I CB 1.754 39.750 38.000 -0.007 0.000 1.371 209 I HN 0.699 nan 8.210 nan 0.000 0.468 210 G N 4.851 113.674 108.800 0.038 0.000 2.410 210 G HA2 0.647 4.608 3.960 0.000 0.000 0.330 210 G HA3 0.647 4.608 3.960 0.000 0.000 0.330 210 G C -1.052 173.890 174.900 0.070 0.000 1.142 210 G CA -0.329 44.803 45.100 0.052 0.000 0.902 210 G HN 0.589 nan 8.290 nan 0.000 0.491 211 Q N -0.469 119.372 119.800 0.069 0.000 2.359 211 Q HA 0.561 4.901 4.340 0.000 0.000 0.274 211 Q C -1.168 174.876 176.000 0.073 0.000 1.074 211 Q CA -1.101 54.752 55.803 0.083 0.000 0.810 211 Q CB 1.988 30.771 28.738 0.075 0.000 1.342 211 Q HN 0.437 nan 8.270 nan 0.000 0.427 212 N N 1.602 120.351 118.700 0.081 0.000 2.442 212 N HA 0.238 4.978 4.740 0.000 0.000 0.274 212 N C -0.983 174.563 175.510 0.060 0.000 1.002 212 N CA -0.310 52.777 53.050 0.062 0.000 0.910 212 N CB 0.821 39.342 38.487 0.057 0.000 1.244 212 N HN 0.688 nan 8.380 nan 0.000 0.492 213 E N 1.853 122.079 120.200 0.044 0.000 2.269 213 E HA -0.234 4.117 4.350 0.000 0.000 0.223 213 E C -0.845 175.776 176.600 0.034 0.000 1.244 213 E CA 1.031 57.449 56.400 0.031 0.000 0.713 213 E CB -1.458 28.253 29.700 0.020 0.000 1.178 213 E HN 0.618 nan 8.360 nan 0.000 0.370 214 A N -0.038 122.815 122.820 0.054 0.000 2.758 214 A HA 0.270 4.590 4.320 0.000 0.000 0.223 214 A C 1.295 178.922 177.584 0.072 0.000 0.877 214 A CA -0.235 51.847 52.037 0.075 0.000 1.152 214 A CB 0.430 19.514 19.000 0.140 0.000 1.239 214 A HN 0.146 nan 8.150 nan 0.000 0.470 215 R N 0.456 120.984 120.500 0.047 0.000 2.094 215 R HA -0.158 4.182 4.340 0.000 0.000 0.239 215 R C 1.373 177.696 176.300 0.038 0.000 1.137 215 R CA 1.964 58.087 56.100 0.039 0.000 0.943 215 R CB 0.001 30.317 30.300 0.027 0.000 0.850 215 R HN 0.475 nan 8.270 nan 0.000 0.433 216 E N 0.257 120.478 120.200 0.035 0.000 2.158 216 E HA -0.050 4.300 4.350 0.000 0.000 0.191 216 E C 1.983 178.620 176.600 0.062 0.000 0.982 216 E CA 1.003 57.423 56.400 0.033 0.000 0.823 216 E CB -0.241 29.470 29.700 0.019 0.000 0.766 216 E HN 0.342 nan 8.360 nan 0.000 0.468 217 A N 2.188 125.064 122.820 0.093 0.000 1.883 217 A HA -0.033 4.287 4.320 0.000 0.000 0.217 217 A C 1.734 179.436 177.584 0.197 0.000 1.186 217 A CA 1.401 53.558 52.037 0.200 0.000 0.624 217 A CB -0.673 18.455 19.000 0.214 0.000 0.822 217 A HN 0.268 nan 8.150 nan 0.000 0.444 221 L N 2.747 123.821 121.223 -0.247 0.000 2.046 221 L HA -0.106 4.234 4.340 0.000 0.000 0.208 221 L C 2.131 178.830 176.870 -0.285 0.000 1.077 221 L CA 2.569 57.091 54.840 -0.530 0.000 0.747 221 L CB -0.387 41.053 42.059 -1.031 0.000 0.896 221 L HN 0.337 nan 8.230 nan 0.000 0.432 222 E N -0.632 119.442 120.200 -0.209 0.000 2.058 222 E HA -0.310 4.040 4.350 0.000 0.000 0.194 222 E C 2.090 178.510 176.600 -0.301 0.000 0.997 222 E CA 1.534 57.810 56.400 -0.207 0.000 0.801 222 E CB -0.284 29.315 29.700 -0.169 0.000 0.746 222 E HN 0.670 nan 8.360 nan 0.000 0.450 223 E N 0.813 120.881 120.200 -0.219 0.000 2.058 223 E HA -0.228 4.122 4.350 0.000 0.000 0.194 223 E C 2.345 178.846 176.600 -0.166 0.000 0.997 223 E CA 1.193 57.477 56.400 -0.193 0.000 0.801 223 E CB -0.301 29.329 29.700 -0.117 0.000 0.746 223 E HN 0.380 nan 8.360 nan 0.000 0.450 224 L N 0.479 121.625 121.223 -0.129 0.000 2.042 224 L HA -0.218 4.122 4.340 0.000 0.000 0.210 224 L C 2.821 179.637 176.870 -0.090 0.000 1.076 224 L CA 1.066 55.851 54.840 -0.092 0.000 0.749 224 L CB -0.394 41.618 42.059 -0.079 0.000 0.893 224 L HN 0.211 nan 8.230 nan 0.000 0.432 225 L N -1.020 120.138 121.223 -0.108 0.000 2.109 225 L HA -0.139 4.201 4.340 0.000 0.000 0.207 225 L C 2.809 179.675 176.870 -0.007 0.000 1.086 225 L CA 0.956 55.793 54.840 -0.005 0.000 0.760 225 L CB -0.441 41.697 42.059 0.132 0.000 0.910 225 L HN 0.167 nan 8.230 nan 0.000 0.437 226 R N 0.050 120.352 120.500 -0.329 0.000 2.081 226 R HA -0.138 4.203 4.340 0.000 0.000 0.235 226 R C 2.064 178.308 176.300 -0.093 0.000 1.131 226 R CA 1.496 57.382 56.100 -0.357 0.000 0.960 226 R CB -0.503 29.486 30.300 -0.518 0.000 0.856 226 R HN 0.434 nan 8.270 nan 0.000 0.436 227 N N 0.682 119.326 118.700 -0.093 0.000 2.166 227 N HA -0.120 4.620 4.740 0.000 0.000 0.186 227 N C 1.503 177.010 175.510 -0.005 0.000 1.019 227 N CA 1.580 54.604 53.050 -0.043 0.000 0.856 227 N CB -0.160 38.298 38.487 -0.049 0.000 0.993 227 N HN 0.237 nan 8.380 nan 0.000 0.426 228 A N 0.250 123.074 122.820 0.007 0.000 2.147 228 A HA 0.247 4.567 4.320 0.000 0.000 0.211 228 A C 1.009 178.624 177.584 0.052 0.000 1.160 228 A CA 0.010 52.060 52.037 0.021 0.000 0.781 228 A CB 0.101 19.106 19.000 0.008 0.000 0.842 228 A HN 0.090 nan 8.150 nan 0.000 0.475 229 L N 0.239 121.516 121.223 0.091 0.000 2.375 229 L HA 0.374 4.714 4.340 0.000 0.000 0.268 229 L C -2.364 174.570 176.870 0.106 0.000 1.058 229 L CA -2.366 52.544 54.840 0.116 0.000 0.803 229 L CB 0.976 43.135 42.059 0.166 0.000 1.212 229 L HN -0.019 nan 8.230 nan 0.000 0.451 230 P HA 0.039 nan 4.420 nan 0.000 0.269 230 P C -0.825 176.523 177.300 0.081 0.000 1.209 230 P CA -0.265 62.881 63.100 0.076 0.000 0.776 230 P CB 0.368 32.111 31.700 0.071 0.000 0.876 231 E N 0.989 121.229 120.200 0.067 0.000 2.568 231 E HA 0.141 4.492 4.350 0.000 0.000 0.262 231 E C 1.217 177.855 176.600 0.064 0.000 0.961 231 E CA 1.344 57.783 56.400 0.066 0.000 0.945 231 E CB -0.263 29.465 29.700 0.047 0.000 0.924 231 E HN 0.790 nan 8.360 nan 0.000 0.467 232 G N 2.401 111.245 108.800 0.073 0.000 2.175 232 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 232 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 232 G C 0.254 175.187 174.900 0.054 0.000 0.982 232 G CA 0.136 45.273 45.100 0.060 0.000 0.641 232 G HN 0.475 nan 8.290 nan 0.000 0.527 233 S N 0.585 116.327 115.700 0.070 0.000 2.564 233 S HA 0.595 5.065 4.470 0.000 0.000 0.278 233 S C 0.631 175.204 174.600 -0.045 0.000 1.333 233 S CA 0.427 58.609 58.200 -0.029 0.000 1.048 233 S CB 1.404 64.587 63.200 -0.028 0.000 0.900 233 S HN 1.471 nan 8.310 nan 0.000 0.505 234 S N 1.857 117.395 115.700 -0.269 0.000 2.568 234 S HA 0.859 5.329 4.470 0.000 0.000 0.302 234 S C -0.902 173.339 174.600 -0.599 0.000 1.082 234 S CA -0.733 57.395 58.200 -0.121 0.000 1.009 234 S CB 0.703 63.978 63.200 0.125 0.000 1.069 234 S HN 0.475 nan 8.310 nan 0.000 0.500 238 V N -0.862 119.084 119.914 0.054 0.000 3.130 238 V HA 0.817 4.937 4.120 0.000 0.000 0.310 238 V C -1.571 174.552 176.094 0.049 0.000 1.158 238 V CA -0.986 61.345 62.300 0.053 0.000 1.029 238 V CB 2.140 33.989 31.823 0.045 0.000 1.057 238 V HN 0.715 nan 8.190 nan 0.000 0.436 239 D N 1.853 122.281 120.400 0.046 0.000 2.198 239 D HA 0.514 5.154 4.640 0.000 0.000 0.245 239 D C 0.064 176.389 176.300 0.040 0.000 1.079 239 D CA -0.050 53.976 54.000 0.044 0.000 0.854 239 D CB 2.071 42.895 40.800 0.041 0.000 1.148 239 D HN 0.629 nan 8.370 nan 0.000 0.456 240 I N 1.957 122.554 120.570 0.044 0.000 2.662 240 I HA -0.124 4.046 4.170 0.000 0.000 0.285 240 I C 0.932 177.069 176.117 0.032 0.000 1.161 240 I CA -0.100 61.225 61.300 0.041 0.000 1.415 240 I CB 0.169 38.200 38.000 0.051 0.000 1.385 240 I HN 0.256 nan 8.210 nan 0.000 0.552 241 D N 9.668 130.084 120.400 0.027 0.000 2.648 241 D HA -0.085 4.555 4.640 0.000 0.000 0.229 241 D C -1.597 174.714 176.300 0.018 0.000 1.119 241 D CA -0.971 53.042 54.000 0.021 0.000 0.850 241 D CB 0.969 41.780 40.800 0.018 0.000 1.169 241 D HN 0.232 nan 8.370 nan 0.000 0.489 242 P HA -0.134 nan 4.420 nan 0.000 0.217 242 P C 1.175 178.470 177.300 -0.008 0.000 1.148 242 P CA 1.398 64.500 63.100 0.004 0.000 0.828 242 P CB 0.119 31.823 31.700 0.006 0.000 0.783 243 T N -0.285 114.269 114.554 0.000 0.000 2.708 243 T HA -0.117 4.233 4.350 0.000 0.000 0.266 243 T C 1.708 176.419 174.700 0.019 0.000 1.037 243 T CA 1.150 63.252 62.100 0.004 0.000 1.146 243 T CB -0.915 67.964 68.868 0.019 0.000 0.865 243 T HN 0.103 nan 8.240 nan 0.000 0.435 244 L N 0.717 121.961 121.223 0.036 0.000 2.141 244 L HA -0.006 4.334 4.340 0.000 0.000 0.209 244 L C 3.024 179.920 176.870 0.043 0.000 1.094 244 L CA 1.011 55.888 54.840 0.062 0.000 0.763 244 L CB -0.697 41.386 42.059 0.039 0.000 0.908 244 L HN 0.244 nan 8.230 nan 0.000 0.437 245 A N -0.219 122.607 122.820 0.010 0.000 2.015 245 A HA -0.089 4.231 4.320 0.000 0.000 0.219 245 A C 2.343 179.903 177.584 -0.039 0.000 1.163 245 A CA 1.099 53.139 52.037 0.006 0.000 0.646 245 A CB -0.622 18.384 19.000 0.010 0.000 0.806 245 A HN 0.177 nan 8.150 nan 0.000 0.448 246 V N -0.072 119.769 119.914 -0.121 0.000 2.380 246 V HA -0.277 3.843 4.120 0.000 0.000 0.251 246 V C 2.244 178.165 176.094 -0.290 0.000 1.063 246 V CA 2.208 64.358 62.300 -0.251 0.000 1.055 246 V CB -0.944 30.628 31.823 -0.418 0.000 0.657 246 V HN 0.691 nan 8.190 nan 0.000 0.455 247 H N -0.828 118.252 119.070 0.017 0.000 2.595 247 H HA 0.121 4.678 4.556 0.000 0.000 0.265 247 H C 2.479 177.821 175.328 0.024 0.000 0.953 247 H CA 1.195 57.252 56.048 0.016 0.000 1.197 247 H CB 0.102 29.863 29.762 -0.003 0.000 1.438 247 H HN 0.627 nan 8.280 nan 0.000 0.531 248 S N -0.044 115.721 115.700 0.109 0.000 2.425 248 S HA 0.178 4.648 4.470 0.000 0.000 0.225 248 S C 1.320 175.962 174.600 0.070 0.000 1.024 248 S CA 0.559 58.809 58.200 0.084 0.000 0.951 248 S CB 0.185 63.429 63.200 0.074 0.000 0.796 248 S HN 0.636 nan 8.310 nan 0.000 0.498 249 G N 1.752 110.587 108.800 0.057 0.000 2.829 249 G HA2 -0.067 3.893 3.960 0.000 0.000 0.628 249 G HA3 -0.067 3.893 3.960 0.000 0.000 0.628 249 G C -3.225 171.717 174.900 0.070 0.000 1.412 249 G CA -0.521 44.615 45.100 0.060 0.000 0.864 249 G HN 0.475 nan 8.290 nan 0.000 0.544 250 P HA 0.458 nan 4.420 nan 0.000 0.276 250 P C 1.014 178.371 177.300 0.094 0.000 1.244 250 P CA 1.419 64.562 63.100 0.071 0.000 0.801 250 P CB 1.041 32.772 31.700 0.052 0.000 1.006 251 G N 0.132 108.970 108.800 0.064 0.000 2.176 251 G HA2 -0.170 3.790 3.960 0.000 0.000 0.253 251 G HA3 -0.170 3.790 3.960 0.000 0.000 0.253 251 G C 0.379 175.416 174.900 0.229 0.000 0.979 251 G CA 0.120 45.266 45.100 0.075 0.000 0.641 251 G HN 0.867 nan 8.290 nan 0.000 0.530 252 A N -0.268 122.661 122.820 0.181 0.000 2.401 252 A HA 0.703 5.024 4.320 0.000 0.000 0.259 252 A C 0.210 177.953 177.584 0.265 0.000 1.103 252 A CA 0.434 52.594 52.037 0.205 0.000 0.789 252 A CB 1.150 20.222 19.000 0.120 0.000 1.035 252 A HN 1.207 nan 8.150 nan 0.000 0.491 253 V N 2.494 122.633 119.914 0.376 0.000 2.588 253 V HA 0.581 4.701 4.120 0.000 0.000 0.304 253 V C 0.164 176.407 176.094 0.249 0.000 1.042 253 V CA -0.250 62.226 62.300 0.293 0.000 0.877 253 V CB 1.844 33.863 31.823 0.326 0.000 0.996 253 V HN 1.131 nan 8.190 nan 0.000 0.425 254 S N 3.558 119.355 115.700 0.162 0.000 2.578 254 S HA 0.858 5.328 4.470 0.000 0.000 0.301 254 S C -0.910 173.767 174.600 0.128 0.000 1.091 254 S CA -0.768 57.527 58.200 0.159 0.000 1.032 254 S CB 2.051 65.323 63.200 0.120 0.000 1.064 254 S HN 0.443 nan 8.310 nan 0.000 0.508 255 V N 2.339 122.365 119.914 0.187 0.000 2.407 255 V HA 0.492 4.612 4.120 0.000 0.000 0.291 255 V C -0.411 175.785 176.094 0.170 0.000 1.018 255 V CA -0.550 61.855 62.300 0.174 0.000 0.842 255 V CB 1.452 33.439 31.823 0.273 0.000 0.996 255 V HN 0.990 nan 8.190 nan 0.000 0.426 256 S N 3.986 119.707 115.700 0.035 0.000 2.429 256 S HA 0.823 5.293 4.470 0.000 0.000 0.302 256 S C 0.059 174.591 174.600 -0.114 0.000 1.115 256 S CA -0.407 57.784 58.200 -0.015 0.000 1.095 256 S CB 1.497 64.689 63.200 -0.014 0.000 0.987 256 S HN 1.013 nan 8.310 nan 0.000 0.474 257 A N 3.137 125.900 122.820 -0.094 0.000 2.371 257 A HA 0.786 5.106 4.320 0.000 0.000 0.311 257 A C -0.962 176.459 177.584 -0.271 0.000 1.068 257 A CA -0.671 51.194 52.037 -0.287 0.000 0.744 257 A CB 1.169 19.994 19.000 -0.292 0.000 1.239 257 A HN 0.597 nan 8.150 nan 0.000 0.435 258 V N 2.788 122.511 119.914 -0.317 0.000 2.378 258 V HA 0.477 4.597 4.120 0.000 0.000 0.288 258 V C -0.878 175.040 176.094 -0.292 0.000 1.016 258 V CA -0.220 62.001 62.300 -0.131 0.000 0.840 258 V CB 0.649 32.516 31.823 0.073 0.000 0.994 258 V HN 0.736 nan 8.190 nan 0.000 0.431 259 F N 1.853 121.826 119.950 0.040 0.000 2.408 259 F HA 0.601 5.129 4.527 0.001 0.000 0.325 259 F C 1.552 177.366 175.800 0.023 0.000 1.082 259 F CA -0.138 57.882 58.000 0.034 0.000 1.032 259 F CB 1.378 40.399 39.000 0.035 0.000 1.259 259 F HN 0.515 nan 8.300 nan 0.000 0.503 260 A N 1.392 124.340 122.820 0.212 0.000 1.940 260 A HA -0.142 4.178 4.320 0.000 0.000 0.219 260 A C 0.440 178.084 177.584 0.101 0.000 1.176 260 A CA 2.008 54.115 52.037 0.117 0.000 0.631 260 A CB -1.121 17.937 19.000 0.096 0.000 0.814 260 A HN 0.864 nan 8.150 nan 0.000 0.446 261 N N -2.385 116.388 118.700 0.120 0.000 2.405 261 N HA 0.482 5.222 4.740 0.000 0.000 0.285 261 N C -0.848 174.693 175.510 0.052 0.000 1.262 261 N CA -0.836 52.253 53.050 0.066 0.000 0.773 261 N CB 0.676 39.187 38.487 0.040 0.000 1.490 261 N HN 0.231 nan 8.380 nan 0.000 0.486 262 Q N -0.255 119.556 119.800 0.018 0.000 2.471 262 Q HA 0.555 4.896 4.340 0.000 0.000 0.223 262 Q C -0.183 175.793 176.000 -0.040 0.000 1.045 262 Q CA -0.618 55.180 55.803 -0.008 0.000 0.956 262 Q CB 0.628 29.359 28.738 -0.011 0.000 1.249 262 Q HN 0.773 nan 8.270 nan 0.000 0.549 263 A N 1.860 124.642 122.820 -0.064 0.000 2.371 263 A HA 0.426 4.746 4.320 0.000 0.000 0.257 263 A C -1.643 175.908 177.584 -0.055 0.000 1.089 263 A CA -1.133 50.854 52.037 -0.083 0.000 0.794 263 A CB -0.881 18.061 19.000 -0.097 0.000 1.029 263 A HN 0.667 nan 8.150 nan 0.000 0.488 264 P HA 0.000 nan 4.420 nan 0.000 0.216 264 P CA 0.000 63.079 63.100 -0.034 0.000 0.800 264 P CB 0.000 31.681 31.700 -0.032 0.000 0.726