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 3iir_1_A DATA FIRST_RESID 1 DATA SEQUENCE DPLLDINGNV VEASRDYYLV SVIGGAGGGG LTLYRGRNEL cPLDVIQLSP DATA SEQUENCE DLHKGTRLRF AAYNNTSIIH EAVDLNVKFS TETScNEPTV WRVDNYDPSR DATA SEQUENCE GKWFITTGGV EGNPGAQTLK NWFKLERVGT DQGTYEIVHc PSVCKSCVFL DATA SEQUENCE cNDVGVSYDY RRRLALTAGN ERVFGVVIVP ANEGSASCVS 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.401 176.300 0.168 0.000 2.045 1 D CA 0.000 54.119 54.000 0.198 0.000 0.868 1 D CB 0.000 40.858 40.800 0.097 0.000 0.688 2 P HA 0.066 nan 4.420 nan 0.000 0.268 2 P C -0.102 177.099 177.300 -0.166 0.000 1.208 2 P CA -0.601 62.330 63.100 -0.281 0.000 0.777 2 P CB 0.890 32.426 31.700 -0.273 0.000 0.875 3 L N 2.906 123.956 121.223 -0.289 0.000 2.361 3 L HA 0.127 4.469 4.340 0.003 0.000 0.278 3 L C 0.294 177.073 176.870 -0.151 0.000 1.113 3 L CA 0.086 54.727 54.840 -0.331 0.000 0.849 3 L CB -0.550 41.127 42.059 -0.636 0.000 1.155 3 L HN 0.213 nan 8.230 nan 0.000 0.452 4 L N 3.806 125.074 121.223 0.075 0.000 2.312 4 L HA 0.297 4.639 4.340 0.003 0.000 0.281 4 L C 0.336 177.272 176.870 0.110 0.000 1.070 4 L CA -0.601 54.284 54.840 0.075 0.000 0.805 4 L CB 1.028 43.142 42.059 0.091 0.000 1.174 4 L HN 0.644 nan 8.230 nan 0.000 0.434 5 D N 1.567 122.004 120.400 0.061 0.000 2.478 5 D HA 0.087 4.729 4.640 0.003 0.000 0.274 5 D C 1.305 177.671 176.300 0.110 0.000 1.234 5 D CA -0.389 53.670 54.000 0.099 0.000 1.069 5 D CB 0.752 41.642 40.800 0.151 0.000 1.113 5 D HN 0.449 nan 8.370 nan 0.000 0.571 6 I N -0.542 120.103 120.570 0.125 0.000 2.394 6 I HA -0.219 3.953 4.170 0.003 0.000 0.251 6 I C 1.202 177.363 176.117 0.073 0.000 1.136 6 I CA 0.863 62.220 61.300 0.095 0.000 1.425 6 I CB -0.135 37.926 38.000 0.102 0.000 1.079 6 I HN 0.234 nan 8.210 nan 0.000 0.425 7 N N 0.868 119.617 118.700 0.081 0.000 2.457 7 N HA -0.016 4.726 4.740 0.003 0.000 0.180 7 N C 1.423 176.962 175.510 0.049 0.000 1.050 7 N CA 1.221 54.308 53.050 0.062 0.000 0.906 7 N CB 0.336 38.862 38.487 0.065 0.000 0.968 7 N HN 0.565 nan 8.380 nan 0.000 0.445 8 G N 0.218 109.050 108.800 0.053 0.000 2.179 8 G HA2 -0.235 3.726 3.960 0.003 0.000 0.220 8 G HA3 -0.235 3.726 3.960 0.003 0.000 0.220 8 G C -0.078 174.845 174.900 0.038 0.000 0.990 8 G CA -0.306 44.818 45.100 0.040 0.000 0.646 8 G HN 0.389 nan 8.290 nan 0.000 0.517 9 N N 0.111 118.840 118.700 0.049 0.000 2.444 9 N HA 0.460 5.202 4.740 0.003 0.000 0.255 9 N C 0.782 176.308 175.510 0.028 0.000 1.255 9 N CA 0.066 53.143 53.050 0.044 0.000 0.933 9 N CB 1.426 39.953 38.487 0.066 0.000 1.143 9 N HN 0.598 nan 8.380 nan 0.000 0.453 10 V N -0.735 119.183 119.914 0.006 0.000 2.881 10 V HA 0.261 4.383 4.120 0.003 0.000 0.303 10 V C 0.320 176.393 176.094 -0.036 0.000 1.070 10 V CA -0.744 61.530 62.300 -0.042 0.000 1.074 10 V CB 0.893 32.678 31.823 -0.064 0.000 1.012 10 V HN 0.225 nan 8.190 nan 0.000 0.482 11 V N 3.954 123.786 119.914 -0.136 0.000 2.498 11 V HA 0.370 4.492 4.120 0.003 0.000 0.279 11 V C 0.353 176.406 176.094 -0.069 0.000 1.048 11 V CA -0.164 62.023 62.300 -0.188 0.000 0.967 11 V CB 0.817 32.363 31.823 -0.462 0.000 0.988 11 V HN 1.075 nan 8.190 nan 0.000 0.473 12 E N 2.568 122.844 120.200 0.125 0.000 2.221 12 E HA 0.598 4.950 4.350 0.003 0.000 0.268 12 E C 0.645 177.352 176.600 0.178 0.000 0.933 12 E CA -0.431 56.041 56.400 0.121 0.000 0.809 12 E CB 1.933 31.705 29.700 0.120 0.000 1.190 12 E HN 0.651 nan 8.360 nan 0.000 0.406 13 A N 1.261 124.141 122.820 0.100 0.000 2.014 13 A HA -0.125 4.197 4.320 0.003 0.000 0.218 13 A C 1.891 179.524 177.584 0.081 0.000 1.163 13 A CA 1.558 53.655 52.037 0.100 0.000 0.652 13 A CB -0.339 18.696 19.000 0.059 0.000 0.808 13 A HN 0.513 nan 8.150 nan 0.000 0.449 14 S N -1.242 114.495 115.700 0.061 0.000 2.575 14 S HA 0.267 4.738 4.470 0.003 0.000 0.215 14 S C 0.719 175.314 174.600 -0.007 0.000 0.966 14 S CA -0.492 57.720 58.200 0.020 0.000 0.911 14 S CB 0.002 63.208 63.200 0.009 0.000 0.780 14 S HN 0.476 nan 8.310 nan 0.000 0.514 15 R N 1.222 121.734 120.500 0.020 0.000 2.598 15 R HA 0.472 4.814 4.340 0.003 0.000 0.279 15 R C -1.198 174.946 176.300 -0.260 0.000 0.984 15 R CA -0.718 55.295 56.100 -0.145 0.000 0.999 15 R CB 0.643 30.815 30.300 -0.214 0.000 1.114 15 R HN 0.253 nan 8.270 nan 0.000 0.493 16 D N 1.152 121.296 120.400 -0.428 0.000 2.255 16 D HA 0.247 4.889 4.640 0.003 0.000 0.249 16 D C -0.755 175.107 176.300 -0.731 0.000 1.078 16 D CA 0.354 54.096 54.000 -0.429 0.000 0.896 16 D CB 0.976 41.568 40.800 -0.348 0.000 1.194 16 D HN 0.278 nan 8.370 nan 0.000 0.429 17 Y N 0.172 120.280 120.300 -0.321 0.000 2.609 17 Y HA 0.398 4.949 4.550 0.002 0.000 0.342 17 Y C -0.667 175.048 175.900 -0.308 0.000 1.058 17 Y CA -1.023 56.925 58.100 -0.253 0.000 1.055 17 Y CB 1.384 39.802 38.460 -0.071 0.000 1.292 17 Y HN 0.217 nan 8.280 nan 0.000 0.476 18 Y N 1.186 121.618 120.300 0.220 0.000 2.429 18 Y HA 0.606 5.160 4.550 0.006 0.000 0.342 18 Y C -0.736 175.284 175.900 0.200 0.000 1.004 18 Y CA -1.262 56.944 58.100 0.177 0.000 1.075 18 Y CB 1.480 40.029 38.460 0.149 0.000 1.214 18 Y HN 0.265 nan 8.280 nan 0.000 0.455 19 L N 3.984 125.436 121.223 0.382 0.000 2.298 19 L HA 0.700 5.042 4.340 0.003 0.000 0.284 19 L C -1.055 175.983 176.870 0.280 0.000 1.013 19 L CA -0.819 54.206 54.840 0.307 0.000 0.824 19 L CB 1.118 43.361 42.059 0.307 0.000 1.221 19 L HN 0.339 nan 8.230 nan 0.000 0.418 20 V N 1.205 121.241 119.914 0.204 0.000 2.823 20 V HA 0.366 4.488 4.120 0.003 0.000 0.312 20 V C 0.071 176.217 176.094 0.086 0.000 1.072 20 V CA -0.755 61.641 62.300 0.160 0.000 0.937 20 V CB 2.272 34.174 31.823 0.132 0.000 1.013 20 V HN 0.747 nan 8.190 nan 0.000 0.430 21 S N 2.082 117.840 115.700 0.096 0.000 2.549 21 S HA 0.371 4.843 4.470 0.003 0.000 0.283 21 S C -0.281 174.330 174.600 0.019 0.000 1.320 21 S CA -0.172 58.042 58.200 0.024 0.000 1.058 21 S CB 1.214 64.507 63.200 0.155 0.000 0.882 21 S HN 0.795 nan 8.310 nan 0.000 0.498 22 V N 5.884 125.782 119.914 -0.027 0.000 2.488 22 V HA 0.567 4.689 4.120 0.003 0.000 0.293 22 V C -1.028 175.059 176.094 -0.013 0.000 1.027 22 V CA -0.561 61.734 62.300 -0.007 0.000 0.862 22 V CB 0.876 32.689 31.823 -0.016 0.000 1.008 22 V HN 0.869 nan 8.190 nan 0.000 0.428 23 I N 6.477 127.054 120.570 0.012 0.000 2.441 23 I HA 0.926 5.098 4.170 0.003 0.000 0.295 23 I C 0.458 176.607 176.117 0.054 0.000 0.994 23 I CA 0.425 61.743 61.300 0.030 0.000 1.144 23 I CB 1.883 39.897 38.000 0.023 0.000 1.314 23 I HN 1.040 nan 8.210 nan 0.000 0.445 24 G N 3.380 112.224 108.800 0.074 0.000 2.539 24 G HA2 0.391 4.353 3.960 0.003 0.000 0.686 24 G HA3 0.391 4.353 3.960 0.003 0.000 0.686 24 G C 0.016 174.951 174.900 0.059 0.000 1.258 24 G CA -0.389 44.751 45.100 0.067 0.000 0.846 24 G HN 1.403 nan 8.290 nan 0.000 0.647 25 G N 0.416 109.250 108.800 0.056 0.000 2.595 25 G HA2 0.152 4.114 3.960 0.003 0.000 0.297 25 G HA3 0.152 4.114 3.960 0.003 0.000 0.297 25 G C 2.076 177.007 174.900 0.051 0.000 1.181 25 G CA 2.844 47.972 45.100 0.046 0.000 0.963 25 G HN 2.633 nan 8.290 nan 0.000 0.541 26 A N 0.222 123.066 122.820 0.040 0.000 2.127 26 A HA 0.200 4.522 4.320 0.003 0.000 0.225 26 A C 2.288 179.899 177.584 0.045 0.000 1.543 26 A CA 3.499 55.556 52.037 0.033 0.000 0.873 26 A CB -1.272 17.740 19.000 0.021 0.000 0.808 26 A HN 2.490 nan 8.150 nan 0.000 0.510 27 G N -1.234 107.601 108.800 0.059 0.000 2.922 27 G HA2 0.520 4.482 3.960 0.003 0.000 0.335 27 G HA3 0.520 4.482 3.960 0.003 0.000 0.335 27 G C -0.013 174.982 174.900 0.157 0.000 1.016 27 G CA 0.491 45.649 45.100 0.098 0.000 1.306 27 G HN 1.459 nan 8.290 nan 0.000 0.465 28 G N 0.538 109.424 108.800 0.142 0.000 3.627 28 G HA2 0.565 4.527 3.960 0.003 0.000 0.295 28 G HA3 0.565 4.527 3.960 0.003 0.000 0.295 28 G C 0.078 175.066 174.900 0.147 0.000 2.784 28 G CA 0.256 45.457 45.100 0.169 0.000 0.644 28 G HN 0.772 nan 8.290 nan 0.000 0.341 29 G N -0.004 108.891 108.800 0.158 0.000 2.938 29 G HA2 0.846 4.808 3.960 0.003 0.000 0.258 29 G HA3 0.846 4.808 3.960 0.003 0.000 0.258 29 G C 0.519 175.524 174.900 0.175 0.000 1.356 29 G CA -0.057 45.129 45.100 0.143 0.000 1.052 29 G HN 0.787 nan 8.290 nan 0.000 0.550 30 G N -1.726 107.168 108.800 0.156 0.000 2.510 30 G HA2 0.489 4.451 3.960 0.003 0.000 0.280 30 G HA3 0.489 4.451 3.960 0.003 0.000 0.280 30 G C -1.218 173.816 174.900 0.224 0.000 1.386 30 G CA -0.443 44.776 45.100 0.198 0.000 1.047 30 G HN 0.399 nan 8.290 nan 0.000 0.527 31 L N -0.519 120.885 121.223 0.301 0.000 2.322 31 L HA 0.711 5.053 4.340 0.003 0.000 0.281 31 L C 0.580 177.625 176.870 0.292 0.000 1.014 31 L CA -0.237 54.807 54.840 0.341 0.000 0.815 31 L CB 1.712 44.089 42.059 0.529 0.000 1.247 31 L HN 0.687 nan 8.230 nan 0.000 0.421 32 T N 2.408 117.011 114.554 0.081 0.000 2.647 32 T HA 0.698 5.050 4.350 0.003 0.000 0.295 32 T C -1.149 173.351 174.700 -0.332 0.000 1.126 32 T CA -0.513 61.446 62.100 -0.235 0.000 1.040 32 T CB 0.765 69.565 68.868 -0.112 0.000 1.472 32 T HN 0.318 nan 8.240 nan 0.000 0.500 33 L N 1.798 122.784 121.223 -0.395 0.000 2.343 33 L HA 0.682 5.024 4.340 0.003 0.000 0.275 33 L C -1.115 175.742 176.870 -0.022 0.000 1.056 33 L CA -0.767 53.945 54.840 -0.212 0.000 0.804 33 L CB 1.228 43.143 42.059 -0.240 0.000 1.203 33 L HN 0.650 nan 8.230 nan 0.000 0.440 34 Y N 1.452 121.667 120.300 -0.141 0.000 2.588 34 Y HA 0.444 4.997 4.550 0.004 0.000 0.343 34 Y C -0.410 175.424 175.900 -0.110 0.000 1.065 34 Y CA -1.338 56.691 58.100 -0.119 0.000 1.038 34 Y CB 1.499 39.888 38.460 -0.119 0.000 1.297 34 Y HN 0.625 nan 8.280 nan 0.000 0.467 35 R N 2.282 122.395 120.500 -0.644 0.000 2.758 35 R HA 0.383 4.725 4.340 0.003 0.000 0.263 35 R C 0.311 176.515 176.300 -0.160 0.000 1.010 35 R CA 0.286 56.156 56.100 -0.383 0.000 1.114 35 R CB -0.069 29.948 30.300 -0.471 0.000 0.985 35 R HN 0.780 nan 8.270 nan 0.000 0.439 36 G N 1.096 109.819 108.800 -0.129 0.000 2.634 36 G HA2 0.072 4.034 3.960 0.003 0.000 0.255 36 G HA3 0.072 4.034 3.960 0.003 0.000 0.255 36 G C 0.190 175.023 174.900 -0.111 0.000 1.205 36 G CA -0.801 44.235 45.100 -0.107 0.000 0.884 36 G HN 0.726 nan 8.290 nan 0.000 0.549 37 R N -0.164 120.247 120.500 -0.148 0.000 2.057 37 R HA -0.020 4.322 4.340 0.003 0.000 0.229 37 R C 1.723 177.960 176.300 -0.105 0.000 1.136 37 R CA 1.369 57.375 56.100 -0.156 0.000 0.952 37 R CB 0.001 30.145 30.300 -0.261 0.000 0.848 37 R HN 0.494 nan 8.270 nan 0.000 0.430 38 N N -0.049 118.595 118.700 -0.094 0.000 2.280 38 N HA 0.057 4.799 4.740 0.003 0.000 0.192 38 N C -0.397 175.080 175.510 -0.056 0.000 1.109 38 N CA 0.464 53.473 53.050 -0.068 0.000 0.855 38 N CB 0.900 39.349 38.487 -0.063 0.000 0.974 38 N HN 0.057 nan 8.380 nan 0.000 0.482 39 E N -0.257 119.906 120.200 -0.062 0.000 2.388 39 E HA 0.194 4.546 4.350 0.003 0.000 0.281 39 E C 0.510 177.069 176.600 -0.068 0.000 1.046 39 E CA -0.590 55.777 56.400 -0.055 0.000 0.825 39 E CB 1.006 30.680 29.700 -0.045 0.000 1.243 39 E HN -0.310 nan 8.360 nan 0.000 0.438 40 L N -0.051 121.131 121.223 -0.067 0.000 2.043 40 L HA -0.069 4.273 4.340 0.003 0.000 0.212 40 L C 0.889 177.710 176.870 -0.081 0.000 1.075 40 L CA 1.415 56.205 54.840 -0.085 0.000 0.752 40 L CB -0.885 41.129 42.059 -0.076 0.000 0.891 40 L HN 0.458 nan 8.230 nan 0.000 0.432 41 c N -1.014 117.551 118.600 -0.057 0.000 2.529 41 c HA 0.574 5.146 4.570 0.003 0.000 0.329 41 c C -1.992 172.078 174.090 -0.034 0.000 1.194 41 c CA -1.318 54.985 56.329 -0.044 0.000 1.779 41 c CB 1.659 44.152 42.510 -0.030 0.000 2.322 41 c HN 0.164 nan 8.230 nan 0.000 0.500 42 P HA 0.303 nan 4.420 nan 0.000 0.276 42 P C -0.846 176.436 177.300 -0.031 0.000 1.244 42 P CA -0.529 62.563 63.100 -0.014 0.000 0.801 42 P CB 0.310 32.016 31.700 0.009 0.000 1.006 43 L N 2.135 123.343 121.223 -0.025 0.000 2.485 43 L HA 0.128 4.470 4.340 0.003 0.000 0.275 43 L C 0.668 177.521 176.870 -0.028 0.000 1.207 43 L CA 0.774 55.590 54.840 -0.040 0.000 0.855 43 L CB -0.947 41.089 42.059 -0.039 0.000 1.114 43 L HN 0.333 nan 8.230 nan 0.000 0.485 44 D N 0.902 121.278 120.400 -0.041 0.000 2.193 44 D HA 0.307 4.949 4.640 0.003 0.000 0.249 44 D C -0.468 175.796 176.300 -0.059 0.000 1.034 44 D CA -0.336 53.627 54.000 -0.062 0.000 0.902 44 D CB 1.844 42.585 40.800 -0.100 0.000 1.182 44 D HN 0.103 nan 8.370 nan 0.000 0.436 45 V N 3.295 123.132 119.914 -0.129 0.000 2.455 45 V HA 0.259 4.381 4.120 0.003 0.000 0.273 45 V C 0.535 176.549 176.094 -0.133 0.000 1.045 45 V CA -0.348 61.861 62.300 -0.152 0.000 0.976 45 V CB 0.106 31.653 31.823 -0.459 0.000 0.993 45 V HN 0.332 nan 8.190 nan 0.000 0.475 46 I N 1.930 122.451 120.570 -0.081 0.000 2.797 46 I HA 0.647 4.819 4.170 0.003 0.000 0.307 46 I C -0.294 175.787 176.117 -0.059 0.000 1.033 46 I CA -0.820 60.413 61.300 -0.111 0.000 1.071 46 I CB 1.696 39.598 38.000 -0.163 0.000 1.255 46 I HN 0.539 nan 8.210 nan 0.000 0.445 47 Q N 3.343 123.085 119.800 -0.096 0.000 2.227 47 Q HA 0.529 4.871 4.340 0.003 0.000 0.245 47 Q C -1.439 174.545 176.000 -0.028 0.000 0.926 47 Q CA -0.790 55.005 55.803 -0.014 0.000 0.895 47 Q CB 1.792 30.502 28.738 -0.046 0.000 1.230 47 Q HN 0.729 nan 8.270 nan 0.000 0.450 48 L N 1.597 122.836 121.223 0.027 0.000 2.357 48 L HA 0.217 4.559 4.340 0.003 0.000 0.273 48 L C 1.355 178.240 176.870 0.025 0.000 1.080 48 L CA -0.350 54.487 54.840 -0.006 0.000 0.803 48 L CB 1.494 43.552 42.059 -0.001 0.000 1.174 48 L HN 0.763 nan 8.230 nan 0.000 0.443 49 S N 0.958 116.653 115.700 -0.008 0.000 2.345 49 S HA -0.010 4.462 4.470 0.003 0.000 0.220 49 S C -1.878 172.753 174.600 0.051 0.000 1.031 49 S CA 0.718 58.933 58.200 0.024 0.000 0.996 49 S CB -0.914 62.283 63.200 -0.006 0.000 0.882 49 S HN 0.565 nan 8.310 nan 0.000 0.445 50 P HA 0.266 nan 4.420 nan 0.000 0.286 50 P C -0.657 176.716 177.300 0.121 0.000 1.269 50 P CA -0.222 62.938 63.100 0.100 0.000 0.787 50 P CB 0.869 32.670 31.700 0.168 0.000 0.920 51 D N 2.653 123.109 120.400 0.092 0.000 2.389 51 D HA -0.152 4.490 4.640 0.003 0.000 0.221 51 D C 1.208 177.543 176.300 0.058 0.000 0.974 51 D CA 0.911 54.958 54.000 0.078 0.000 0.923 51 D CB -0.676 40.161 40.800 0.062 0.000 0.892 51 D HN 0.329 nan 8.370 nan 0.000 0.518 52 L N -1.155 120.109 121.223 0.068 0.000 2.341 52 L HA 0.089 4.431 4.340 0.003 0.000 0.214 52 L C 0.369 177.188 176.870 -0.085 0.000 1.115 52 L CA 0.370 55.207 54.840 -0.005 0.000 0.820 52 L CB -0.245 41.806 42.059 -0.014 0.000 0.944 52 L HN -0.003 nan 8.230 nan 0.000 0.452 53 H N -0.287 118.766 119.070 -0.028 0.000 2.594 53 H HA 0.159 4.716 4.556 0.001 0.000 0.304 53 H C 0.499 175.780 175.328 -0.078 0.000 1.068 53 H CA -0.148 55.869 56.048 -0.052 0.000 1.308 53 H CB 0.870 30.616 29.762 -0.026 0.000 1.409 53 H HN -0.070 nan 8.280 nan 0.000 0.460 54 K N 2.723 123.044 120.400 -0.132 0.000 2.487 54 K HA 0.155 4.477 4.320 0.003 0.000 0.192 54 K C 1.111 177.605 176.600 -0.175 0.000 1.027 54 K CA 0.326 56.445 56.287 -0.281 0.000 1.054 54 K CB 0.542 32.567 32.500 -0.791 0.000 0.824 54 K HN 0.883 nan 8.250 nan 0.000 0.510 55 G N 0.997 109.787 108.800 -0.015 0.000 2.598 55 G HA2 -0.275 3.687 3.960 0.003 0.000 0.244 55 G HA3 -0.275 3.687 3.960 0.003 0.000 0.244 55 G C -0.352 174.664 174.900 0.192 0.000 1.302 55 G CA -0.339 44.824 45.100 0.105 0.000 0.903 55 G HN 0.169 nan 8.290 nan 0.000 0.575 56 T N 1.652 116.346 114.554 0.233 0.000 2.882 56 T HA 0.551 4.903 4.350 0.003 0.000 0.287 56 T C 0.949 175.952 174.700 0.505 0.000 0.992 56 T CA 0.161 62.424 62.100 0.272 0.000 1.076 56 T CB 0.910 69.742 68.868 -0.060 0.000 0.961 56 T HN 0.829 nan 8.240 nan 0.000 0.490 57 R N 2.109 122.816 120.500 0.344 0.000 2.543 57 R HA 0.550 4.892 4.340 0.003 0.000 0.277 57 R C -0.658 175.697 176.300 0.091 0.000 1.074 57 R CA -0.599 55.496 56.100 -0.008 0.000 1.076 57 R CB -0.087 30.021 30.300 -0.320 0.000 0.993 57 R HN 0.472 nan 8.270 nan 0.000 0.459 58 L N -1.341 119.813 121.223 -0.116 0.000 2.359 58 L HA 0.752 5.094 4.340 0.003 0.000 0.256 58 L C -0.727 175.876 176.870 -0.444 0.000 1.026 58 L CA -1.318 53.338 54.840 -0.307 0.000 0.828 58 L CB 1.928 43.647 42.059 -0.565 0.000 1.406 58 L HN 0.668 nan 8.230 nan 0.000 0.413 59 R N 0.049 120.222 120.500 -0.544 0.000 2.686 59 R HA 0.786 5.128 4.340 0.003 0.000 0.283 59 R C -1.803 174.162 176.300 -0.560 0.000 0.978 59 R CA -0.304 55.535 56.100 -0.436 0.000 0.897 59 R CB 1.489 31.660 30.300 -0.215 0.000 1.192 59 R HN 0.591 nan 8.270 nan 0.000 0.457 60 F N 1.711 121.587 119.950 -0.123 0.000 2.425 60 F HA 0.750 5.279 4.527 0.002 0.000 0.331 60 F C 0.281 176.036 175.800 -0.075 0.000 1.085 60 F CA -0.720 57.191 58.000 -0.149 0.000 1.028 60 F CB 2.210 41.112 39.000 -0.163 0.000 1.177 60 F HN 0.527 nan 8.300 nan 0.000 0.487 61 A N 1.661 124.571 122.820 0.151 0.000 2.375 61 A HA 0.816 5.138 4.320 0.003 0.000 0.295 61 A C -0.872 176.844 177.584 0.220 0.000 1.066 61 A CA -0.681 51.436 52.037 0.133 0.000 0.722 61 A CB 0.684 19.732 19.000 0.080 0.000 1.206 61 A HN 0.964 nan 8.150 nan 0.000 0.435 62 A N 1.385 124.317 122.820 0.188 0.000 2.302 62 A HA 0.519 4.841 4.320 0.003 0.000 0.285 62 A C 0.692 178.425 177.584 0.248 0.000 1.105 62 A CA 0.001 52.174 52.037 0.226 0.000 0.816 62 A CB -0.052 18.999 19.000 0.085 0.000 1.067 62 A HN 1.866 nan 8.150 nan 0.000 0.489 63 Y N 1.295 121.675 120.300 0.132 0.000 2.315 63 Y HA -0.212 4.340 4.550 0.003 0.000 0.288 63 Y C 1.347 177.222 175.900 -0.041 0.000 1.154 63 Y CA 1.997 60.046 58.100 -0.085 0.000 1.229 63 Y CB -0.565 37.497 38.460 -0.662 0.000 0.980 63 Y HN 0.588 nan 8.280 nan 0.000 0.540 64 N N 0.789 118.954 118.700 -0.893 0.000 2.512 64 N HA -0.148 4.594 4.740 0.003 0.000 0.183 64 N C -0.099 175.246 175.510 -0.275 0.000 1.073 64 N CA 1.059 53.680 53.050 -0.715 0.000 0.911 64 N CB -0.483 37.636 38.487 -0.613 0.000 0.964 64 N HN 0.423 nan 8.380 nan 0.000 0.447 65 N N 0.109 118.729 118.700 -0.133 0.000 2.735 65 N HA -0.160 4.582 4.740 0.003 0.000 0.248 65 N C -0.751 174.736 175.510 -0.039 0.000 1.083 65 N CA 1.177 54.202 53.050 -0.042 0.000 0.703 65 N CB -1.768 36.702 38.487 -0.028 0.000 1.005 65 N HN 0.420 nan 8.380 nan 0.000 0.550 66 T N -3.908 110.621 114.554 -0.041 0.000 2.897 66 T HA 0.385 4.737 4.350 0.003 0.000 0.294 66 T C 1.471 176.176 174.700 0.008 0.000 1.004 66 T CA -0.164 61.931 62.100 -0.010 0.000 1.106 66 T CB 1.734 70.618 68.868 0.027 0.000 0.949 66 T HN 0.029 nan 8.240 nan 0.000 0.520 67 S N 1.381 117.086 115.700 0.009 0.000 2.382 67 S HA 0.057 4.529 4.470 0.003 0.000 0.228 67 S C 0.916 175.511 174.600 -0.008 0.000 1.027 67 S CA 0.518 58.722 58.200 0.007 0.000 0.991 67 S CB -0.293 62.911 63.200 0.007 0.000 0.823 67 S HN 0.643 nan 8.310 nan 0.000 0.469 68 I N 1.739 122.292 120.570 -0.029 0.000 2.359 68 I HA 0.379 4.551 4.170 0.003 0.000 0.294 68 I C -0.175 175.815 176.117 -0.213 0.000 0.987 68 I CA -1.109 60.114 61.300 -0.128 0.000 1.225 68 I CB 0.890 38.786 38.000 -0.174 0.000 1.366 68 I HN 0.056 nan 8.210 nan 0.000 0.466 69 I N 6.099 126.509 120.570 -0.268 0.000 2.315 69 I HA 0.219 4.391 4.170 0.003 0.000 0.291 69 I C 0.386 176.268 176.117 -0.392 0.000 1.006 69 I CA -0.412 60.736 61.300 -0.254 0.000 1.265 69 I CB 0.547 38.400 38.000 -0.246 0.000 1.387 69 I HN 0.430 nan 8.210 nan 0.000 0.475 70 H N 5.127 124.104 119.070 -0.155 0.000 2.496 70 H HA 0.255 4.813 4.556 0.003 0.000 0.342 70 H C -0.239 174.984 175.328 -0.175 0.000 1.170 70 H CA -0.673 55.292 56.048 -0.138 0.000 1.274 70 H CB 1.553 31.268 29.762 -0.079 0.000 1.538 70 H HN 0.602 nan 8.280 nan 0.000 0.542 71 E N 0.081 120.259 120.200 -0.036 0.000 2.392 71 E HA 0.329 4.681 4.350 0.003 0.000 0.256 71 E C 0.185 176.783 176.600 -0.003 0.000 1.145 71 E CA -0.115 56.242 56.400 -0.072 0.000 0.929 71 E CB 0.694 30.392 29.700 -0.002 0.000 0.998 71 E HN 0.729 nan 8.360 nan 0.000 0.442 72 A N 0.496 123.312 122.820 -0.008 0.000 2.816 72 A HA -0.152 4.170 4.320 0.003 0.000 0.270 72 A C -0.111 177.469 177.584 -0.006 0.000 1.413 72 A CA 1.097 53.135 52.037 0.001 0.000 0.866 72 A CB -2.189 16.815 19.000 0.008 0.000 1.032 72 A HN 0.359 nan 8.150 nan 0.000 0.642 73 V N 0.986 120.906 119.914 0.010 0.000 2.540 73 V HA 0.382 4.504 4.120 0.003 0.000 0.302 73 V C 0.008 176.146 176.094 0.075 0.000 1.035 73 V CA -0.977 61.351 62.300 0.048 0.000 0.873 73 V CB 1.826 33.709 31.823 0.101 0.000 0.992 73 V HN 0.428 nan 8.190 nan 0.000 0.428 74 D N 3.591 124.008 120.400 0.029 0.000 2.531 74 D HA 0.263 4.905 4.640 0.003 0.000 0.239 74 D C -0.488 176.053 176.300 0.402 0.000 1.144 74 D CA 0.451 54.505 54.000 0.090 0.000 0.869 74 D CB 1.047 41.657 40.800 -0.317 0.000 1.160 74 D HN 0.078 nan 8.370 nan 0.000 0.484 75 L N 3.201 124.761 121.223 0.562 0.000 2.388 75 L HA 0.297 4.639 4.340 0.003 0.000 0.264 75 L C -0.100 177.012 176.870 0.404 0.000 0.998 75 L CA -0.796 54.339 54.840 0.491 0.000 0.817 75 L CB 1.836 44.054 42.059 0.265 0.000 1.338 75 L HN 0.172 nan 8.230 nan 0.000 0.414 76 N N 1.251 120.034 118.700 0.139 0.000 2.426 76 N HA 0.467 5.209 4.740 0.003 0.000 0.275 76 N C -1.042 174.396 175.510 -0.120 0.000 1.019 76 N CA -0.271 52.701 53.050 -0.131 0.000 0.941 76 N CB 2.068 40.395 38.487 -0.267 0.000 1.123 76 N HN 0.210 nan 8.380 nan 0.000 0.486 77 V N 2.911 122.652 119.914 -0.289 0.000 2.384 77 V HA 0.439 4.561 4.120 0.003 0.000 0.287 77 V C 0.101 175.645 176.094 -0.916 0.000 1.020 77 V CA -0.683 61.145 62.300 -0.788 0.000 0.850 77 V CB 1.027 31.978 31.823 -1.453 0.000 0.987 77 V HN 0.652 nan 8.190 nan 0.000 0.436 78 K N 3.351 123.286 120.400 -0.774 0.000 2.502 78 K HA 0.646 4.968 4.320 0.003 0.000 0.257 78 K C -1.658 174.661 176.600 -0.468 0.000 0.938 78 K CA -0.777 55.218 56.287 -0.488 0.000 0.819 78 K CB 2.005 34.377 32.500 -0.214 0.000 1.333 78 K HN 0.244 nan 8.250 nan 0.000 0.434 79 F N 1.322 121.253 119.950 -0.032 0.000 2.424 79 F HA 0.178 4.706 4.527 0.003 0.000 0.356 79 F C 0.644 176.428 175.800 -0.027 0.000 1.110 79 F CA -0.267 57.731 58.000 -0.004 0.000 1.161 79 F CB 1.739 40.793 39.000 0.089 0.000 1.115 79 F HN 0.512 nan 8.300 nan 0.000 0.507 80 S N 2.791 118.565 115.700 0.122 0.000 3.829 80 S HA 0.252 4.724 4.470 0.003 0.000 0.250 80 S C 0.326 174.970 174.600 0.073 0.000 1.263 80 S CA 0.178 58.407 58.200 0.048 0.000 0.955 80 S CB -0.467 62.721 63.200 -0.021 0.000 1.611 80 S HN 0.769 nan 8.310 nan 0.000 0.483 81 T N 1.665 116.269 114.554 0.083 0.000 2.677 81 T HA 0.366 4.718 4.350 0.003 0.000 0.305 81 T C -2.162 172.566 174.700 0.048 0.000 1.569 81 T CA -0.735 61.401 62.100 0.060 0.000 0.984 81 T CB 1.452 70.355 68.868 0.058 0.000 1.629 81 T HN 0.443 nan 8.240 nan 0.000 0.494 82 E N 0.861 121.078 120.200 0.027 0.000 2.222 82 E HA 0.668 5.020 4.350 0.003 0.000 0.267 82 E C -0.715 175.890 176.600 0.008 0.000 0.884 82 E CA -0.629 55.782 56.400 0.018 0.000 0.764 82 E CB 1.661 31.367 29.700 0.011 0.000 1.169 82 E HN 0.802 nan 8.360 nan 0.000 0.413 83 T N -0.254 114.304 114.554 0.007 0.000 2.910 83 T HA 0.358 4.710 4.350 0.003 0.000 0.287 83 T C 0.434 175.127 174.700 -0.011 0.000 1.050 83 T CA -0.518 61.578 62.100 -0.007 0.000 1.011 83 T CB 1.407 70.274 68.868 -0.002 0.000 1.195 83 T HN 0.294 nan 8.240 nan 0.000 0.540 84 S N -1.037 114.650 115.700 -0.023 0.000 2.618 84 S HA 0.209 4.681 4.470 0.003 0.000 0.242 84 S C 0.926 175.513 174.600 -0.023 0.000 0.972 84 S CA -0.616 57.569 58.200 -0.024 0.000 1.004 84 S CB -1.120 62.060 63.200 -0.034 0.000 0.778 84 S HN 0.696 nan 8.310 nan 0.000 0.459 85 c N 1.130 119.720 118.600 -0.016 0.000 2.964 85 c HA 0.380 4.952 4.570 0.003 0.000 0.358 85 c C 1.172 175.261 174.090 -0.002 0.000 1.289 85 c CA -0.364 55.958 56.329 -0.012 0.000 1.856 85 c CB -0.886 41.617 42.510 -0.012 0.000 2.488 85 c HN 0.734 nan 8.230 nan 0.000 0.604 86 N N 1.065 119.767 118.700 0.003 0.000 2.800 86 N HA -0.165 4.577 4.740 0.003 0.000 0.250 86 N C -0.354 175.165 175.510 0.015 0.000 1.078 86 N CA 1.000 54.055 53.050 0.008 0.000 0.804 86 N CB -1.015 37.474 38.487 0.004 0.000 1.135 86 N HN 0.675 nan 8.380 nan 0.000 0.565 87 E N 0.549 120.762 120.200 0.020 0.000 2.250 87 E HA 0.426 4.778 4.350 0.003 0.000 0.269 87 E C -2.224 174.400 176.600 0.041 0.000 1.018 87 E CA -1.635 54.783 56.400 0.029 0.000 0.873 87 E CB 0.790 30.509 29.700 0.032 0.000 1.134 87 E HN -0.014 nan 8.360 nan 0.000 0.403 88 P HA -0.042 nan 4.420 nan 0.000 0.269 88 P C -0.007 177.345 177.300 0.087 0.000 1.217 88 P CA 0.153 63.285 63.100 0.052 0.000 0.783 88 P CB 0.403 32.126 31.700 0.039 0.000 0.898 89 T N -2.875 111.746 114.554 0.111 0.000 3.244 89 T HA 0.194 4.546 4.350 0.003 0.000 0.254 89 T C 0.305 175.137 174.700 0.221 0.000 1.024 89 T CA -0.355 61.867 62.100 0.204 0.000 0.920 89 T CB -0.792 68.236 68.868 0.267 0.000 1.042 89 T HN 0.028 nan 8.240 nan 0.000 0.572 90 V N 2.616 122.611 119.914 0.135 0.000 2.508 90 V HA 0.170 4.292 4.120 0.003 0.000 0.281 90 V C 0.282 176.532 176.094 0.259 0.000 1.041 90 V CA -1.407 60.953 62.300 0.100 0.000 1.016 90 V CB -0.409 31.421 31.823 0.011 0.000 0.984 90 V HN 0.505 nan 8.190 nan 0.000 0.478 91 W N 5.697 126.971 121.300 -0.043 0.000 2.231 91 W HA 0.434 5.096 4.660 0.002 0.000 0.341 91 W C 0.724 177.355 176.519 0.186 0.000 1.298 91 W CA -0.488 56.864 57.345 0.012 0.000 1.266 91 W CB -0.124 29.210 29.460 -0.210 0.000 1.172 91 W HN 0.661 nan 8.180 nan 0.000 0.568 92 R N 0.824 121.569 120.500 0.409 0.000 2.707 92 R HA 0.651 4.993 4.340 0.003 0.000 0.272 92 R C -1.502 174.984 176.300 0.310 0.000 1.011 92 R CA -1.188 55.125 56.100 0.355 0.000 0.893 92 R CB 1.436 31.837 30.300 0.169 0.000 1.233 92 R HN 0.241 nan 8.270 nan 0.000 0.464 93 V N 2.030 122.055 119.914 0.186 0.000 2.508 93 V HA 0.155 4.277 4.120 0.003 0.000 0.281 93 V C -0.169 176.020 176.094 0.158 0.000 1.041 93 V CA 0.110 62.479 62.300 0.115 0.000 1.016 93 V CB 0.928 32.663 31.823 -0.147 0.000 0.984 93 V HN 0.836 nan 8.190 nan 0.000 0.478 94 D N 4.411 124.939 120.400 0.213 0.000 2.414 94 D HA 0.208 4.850 4.640 0.003 0.000 0.251 94 D C 0.301 176.763 176.300 0.271 0.000 1.252 94 D CA 0.026 54.144 54.000 0.198 0.000 0.999 94 D CB 0.578 41.479 40.800 0.168 0.000 1.093 94 D HN 0.839 nan 8.370 nan 0.000 0.515 95 N N -0.192 118.612 118.700 0.173 0.000 2.399 95 N HA -0.023 4.719 4.740 0.003 0.000 0.250 95 N C 0.470 175.936 175.510 -0.074 0.000 1.272 95 N CA -0.352 52.780 53.050 0.136 0.000 0.928 95 N CB 0.600 39.131 38.487 0.072 0.000 1.158 95 N HN 0.394 nan 8.380 nan 0.000 0.463 96 Y N 1.500 121.458 120.300 -0.569 0.000 2.081 96 Y HA -0.286 4.266 4.550 0.003 0.000 0.280 96 Y C 0.381 175.936 175.900 -0.574 0.000 1.163 96 Y CA 1.997 59.422 58.100 -1.124 0.000 1.135 96 Y CB -0.068 37.566 38.460 -1.376 0.000 0.970 96 Y HN 0.692 nan 8.280 nan 0.000 0.498 97 D N -1.479 118.604 120.400 -0.529 0.000 3.916 97 D HA -0.111 4.531 4.640 0.003 0.000 0.250 97 D C -2.204 173.615 176.300 -0.803 0.000 1.058 97 D CA 0.558 54.257 54.000 -0.502 0.000 1.130 97 D CB -0.669 39.941 40.800 -0.316 0.000 0.913 97 D HN 0.242 nan 8.370 nan 0.000 0.418 98 P HA -0.125 nan 4.420 nan 0.000 0.219 98 P C 1.649 178.819 177.300 -0.216 0.000 1.150 98 P CA 1.708 64.648 63.100 -0.266 0.000 0.814 98 P CB 0.068 31.761 31.700 -0.012 0.000 0.787 99 S N 0.064 115.651 115.700 -0.188 0.000 2.382 99 S HA -0.145 4.327 4.470 0.003 0.000 0.228 99 S C 1.828 176.353 174.600 -0.124 0.000 1.027 99 S CA 0.969 59.100 58.200 -0.114 0.000 0.991 99 S CB -0.740 62.410 63.200 -0.084 0.000 0.823 99 S HN 0.126 nan 8.310 nan 0.000 0.469 100 R N 0.391 120.745 120.500 -0.243 0.000 2.334 100 R HA 0.328 4.670 4.340 0.003 0.000 0.212 100 R C 1.191 177.315 176.300 -0.294 0.000 0.897 100 R CA 0.329 56.238 56.100 -0.319 0.000 1.056 100 R CB -0.050 29.862 30.300 -0.646 0.000 1.046 100 R HN 0.502 nan 8.270 nan 0.000 0.513 101 G N 2.430 110.993 108.800 -0.395 0.000 2.350 101 G HA2 -0.318 3.644 3.960 0.003 0.000 0.298 101 G HA3 -0.318 3.644 3.960 0.003 0.000 0.298 101 G C -0.419 174.248 174.900 -0.388 0.000 1.037 101 G CA 0.585 45.474 45.100 -0.353 0.000 1.074 101 G HN 0.260 nan 8.290 nan 0.000 0.511 102 K N -1.634 118.313 120.400 -0.755 0.000 2.562 102 K HA 0.436 4.758 4.320 0.003 0.000 0.267 102 K C -1.184 174.946 176.600 -0.785 0.000 0.938 102 K CA -0.917 54.938 56.287 -0.719 0.000 0.840 102 K CB 1.429 33.274 32.500 -1.091 0.000 1.390 102 K HN 0.144 nan 8.250 nan 0.000 0.428 103 W N 3.531 124.586 121.300 -0.408 0.000 2.316 103 W HA 0.359 5.021 4.660 0.002 0.000 0.339 103 W C -0.633 175.738 176.519 -0.246 0.000 1.002 103 W CA -0.383 56.849 57.345 -0.188 0.000 1.465 103 W CB 0.202 29.658 29.460 -0.006 0.000 1.300 103 W HN 0.297 nan 8.180 nan 0.000 0.378 104 F N 2.600 122.602 119.950 0.087 0.000 2.382 104 F HA 0.339 4.867 4.527 0.002 0.000 0.331 104 F C 0.596 176.413 175.800 0.028 0.000 1.121 104 F CA -0.779 57.227 58.000 0.009 0.000 1.183 104 F CB 0.477 39.430 39.000 -0.079 0.000 1.207 104 F HN -0.070 nan 8.300 nan 0.000 0.555 105 I N 1.775 122.448 120.570 0.173 0.000 2.322 105 I HA 0.169 4.341 4.170 0.003 0.000 0.292 105 I C 0.468 176.553 176.117 -0.054 0.000 1.060 105 I CA 0.526 61.834 61.300 0.014 0.000 1.309 105 I CB 0.743 38.614 38.000 -0.216 0.000 1.415 105 I HN 0.624 nan 8.210 nan 0.000 0.492 106 T N 3.488 118.049 114.554 0.013 0.000 2.780 106 T HA 0.569 4.921 4.350 0.003 0.000 0.263 106 T C 0.001 174.713 174.700 0.020 0.000 0.993 106 T CA -0.189 61.910 62.100 -0.003 0.000 1.010 106 T CB 1.290 70.179 68.868 0.035 0.000 1.642 106 T HN 0.554 nan 8.240 nan 0.000 0.587 107 T N -1.379 113.210 114.554 0.059 0.000 2.864 107 T HA 0.592 4.944 4.350 0.003 0.000 0.289 107 T C -0.019 174.739 174.700 0.095 0.000 1.082 107 T CA 0.528 62.693 62.100 0.108 0.000 1.009 107 T CB 1.064 69.996 68.868 0.107 0.000 1.234 107 T HN 1.298 nan 8.240 nan 0.000 0.526 108 G N 0.612 109.473 108.800 0.102 0.000 2.204 108 G HA2 -0.037 3.925 3.960 0.003 0.000 0.244 108 G HA3 -0.037 3.925 3.960 0.003 0.000 0.244 108 G C 0.380 175.320 174.900 0.066 0.000 1.062 108 G CA 0.050 45.193 45.100 0.072 0.000 0.798 108 G HN 0.972 nan 8.290 nan 0.000 0.496 109 G N -1.519 107.326 108.800 0.075 0.000 2.588 109 G HA2 0.836 4.798 3.960 0.003 0.000 0.281 109 G HA3 0.836 4.798 3.960 0.003 0.000 0.281 109 G C 0.422 175.331 174.900 0.015 0.000 1.236 109 G CA 0.175 45.301 45.100 0.043 0.000 0.969 109 G HN 1.611 nan 8.290 nan 0.000 0.504 110 V N -2.121 117.786 119.914 -0.013 0.000 2.769 110 V HA 0.806 4.928 4.120 0.003 0.000 0.312 110 V C -0.536 175.513 176.094 -0.074 0.000 1.058 110 V CA -1.031 61.257 62.300 -0.019 0.000 0.952 110 V CB 1.902 33.730 31.823 0.008 0.000 1.019 110 V HN 0.833 nan 8.190 nan 0.000 0.445 111 E N 2.679 122.845 120.200 -0.056 0.000 2.216 111 E HA 0.607 4.959 4.350 0.003 0.000 0.260 111 E C -0.194 176.415 176.600 0.017 0.000 0.880 111 E CA 0.111 56.473 56.400 -0.062 0.000 0.765 111 E CB 1.070 30.707 29.700 -0.105 0.000 1.174 111 E HN 2.194 nan 8.360 nan 0.000 0.417 112 G N 3.886 112.726 108.800 0.066 0.000 3.190 112 G HA2 -0.076 3.886 3.960 0.003 0.000 0.686 112 G HA3 -0.076 3.886 3.960 0.003 0.000 0.686 112 G C -0.384 174.671 174.900 0.258 0.000 1.033 112 G CA -0.299 44.868 45.100 0.113 0.000 0.797 112 G HN 0.903 nan 8.290 nan 0.000 0.567 113 N N 0.917 119.879 118.700 0.436 0.000 5.634 113 N HA -0.038 4.703 4.740 0.003 0.000 0.308 113 N C -3.013 172.708 175.510 0.352 0.000 0.724 113 N CA 0.029 53.256 53.050 0.295 0.000 0.889 113 N CB -0.234 38.365 38.487 0.187 0.000 1.916 113 N HN 0.526 nan 8.380 nan 0.000 0.751 114 P HA 0.497 nan 4.420 nan 0.000 0.276 114 P C 0.167 177.477 177.300 0.017 0.000 1.243 114 P CA 0.858 64.020 63.100 0.104 0.000 0.768 114 P CB 0.685 32.283 31.700 -0.169 0.000 0.856 115 G N 2.489 111.303 108.800 0.023 0.000 3.017 115 G HA2 0.418 4.380 3.960 0.003 0.000 0.680 115 G HA3 0.418 4.380 3.960 0.003 0.000 0.680 115 G C -0.186 174.737 174.900 0.038 0.000 1.179 115 G CA -0.041 45.033 45.100 -0.043 0.000 1.142 115 G HN 0.783 nan 8.290 nan 0.000 0.489 116 A N 0.751 123.613 122.820 0.070 0.000 2.109 116 A HA 0.335 4.657 4.320 0.003 0.000 0.556 116 A C 0.809 178.449 177.584 0.093 0.000 0.434 116 A CA 1.916 54.001 52.037 0.080 0.000 0.334 116 A CB -1.260 17.773 19.000 0.054 0.000 3.228 116 A HN 2.657 nan 8.150 nan 0.000 0.445 117 Q N -0.268 119.593 119.800 0.102 0.000 7.776 117 Q HA -0.147 4.195 4.340 0.003 0.000 0.362 117 Q C 1.021 177.093 176.000 0.119 0.000 0.999 117 Q CA 2.196 58.059 55.803 0.099 0.000 0.548 117 Q CB -1.464 27.330 28.738 0.093 0.000 0.197 117 Q HN 1.447 nan 8.270 nan 0.000 0.903 118 T N -0.279 114.378 114.554 0.172 0.000 3.058 118 T HA 0.218 4.570 4.350 0.003 0.000 0.278 118 T C 0.983 175.850 174.700 0.279 0.000 0.974 118 T CA 0.377 62.604 62.100 0.212 0.000 0.893 118 T CB 0.398 69.481 68.868 0.358 0.000 1.138 118 T HN 0.199 nan 8.240 nan 0.000 0.529 119 L N 2.266 123.640 121.223 0.250 0.000 2.034 119 L HA -0.142 4.200 4.340 0.003 0.000 0.217 119 L C 1.919 178.956 176.870 0.278 0.000 1.077 119 L CA 2.005 56.997 54.840 0.253 0.000 0.769 119 L CB -0.239 41.915 42.059 0.158 0.000 0.890 119 L HN 0.071 nan 8.230 nan 0.000 0.435 120 K N -0.620 119.881 120.400 0.170 0.000 2.504 120 K HA -0.015 4.307 4.320 0.003 0.000 0.195 120 K C 0.837 177.420 176.600 -0.029 0.000 1.036 120 K CA 0.617 56.953 56.287 0.082 0.000 0.984 120 K CB -0.174 32.359 32.500 0.055 0.000 0.788 120 K HN 0.459 nan 8.250 nan 0.000 0.488 121 N N -0.392 118.259 118.700 -0.083 0.000 2.322 121 N HA -0.004 4.738 4.740 0.003 0.000 0.194 121 N C -0.832 174.405 175.510 -0.455 0.000 1.126 121 N CA 0.346 53.247 53.050 -0.248 0.000 0.845 121 N CB 0.224 38.469 38.487 -0.403 0.000 0.976 121 N HN 0.119 nan 8.380 nan 0.000 0.475 122 W N 0.319 121.536 121.300 -0.138 0.000 2.475 122 W HA 0.520 5.182 4.660 0.003 0.000 0.317 122 W C -0.476 175.828 176.519 -0.359 0.000 1.046 122 W CA -0.706 56.558 57.345 -0.135 0.000 1.215 122 W CB 0.622 29.989 29.460 -0.154 0.000 1.335 122 W HN -0.240 nan 8.180 nan 0.000 0.471 123 F N 1.845 122.004 119.950 0.348 0.000 2.593 123 F HA 0.644 5.173 4.527 0.004 0.000 0.320 123 F C 0.158 176.058 175.800 0.166 0.000 1.060 123 F CA -1.374 56.787 58.000 0.269 0.000 0.940 123 F CB 1.817 40.991 39.000 0.289 0.000 1.268 123 F HN 0.007 nan 8.300 nan 0.000 0.475 124 K N 1.176 121.751 120.400 0.293 0.000 2.385 124 K HA 0.734 5.056 4.320 0.003 0.000 0.248 124 K C -1.839 174.828 176.600 0.111 0.000 0.955 124 K CA -0.901 55.467 56.287 0.134 0.000 0.816 124 K CB 2.461 34.998 32.500 0.062 0.000 1.250 124 K HN 0.319 nan 8.250 nan 0.000 0.434 125 L N 2.225 123.442 121.223 -0.011 0.000 2.319 125 L HA 0.350 4.692 4.340 0.003 0.000 0.281 125 L C -0.822 176.051 176.870 0.004 0.000 1.005 125 L CA -0.058 54.753 54.840 -0.048 0.000 0.828 125 L CB 1.574 43.450 42.059 -0.304 0.000 1.227 125 L HN 0.563 nan 8.230 nan 0.000 0.415 126 E N 2.535 122.811 120.200 0.126 0.000 2.227 126 E HA 0.490 4.842 4.350 0.003 0.000 0.268 126 E C -0.743 176.009 176.600 0.255 0.000 0.907 126 E CA -1.123 55.378 56.400 0.168 0.000 0.786 126 E CB 1.830 31.592 29.700 0.103 0.000 1.191 126 E HN 0.426 nan 8.360 nan 0.000 0.411 127 R N 1.179 121.812 120.500 0.221 0.000 2.522 127 R HA 0.063 4.405 4.340 0.003 0.000 0.284 127 R C 0.400 176.698 176.300 -0.003 0.000 1.032 127 R CA -0.360 55.760 56.100 0.033 0.000 1.049 127 R CB 0.143 30.420 30.300 -0.038 0.000 0.956 127 R HN 0.266 nan 8.270 nan 0.000 0.422 128 V N 2.567 122.446 119.914 -0.059 0.000 2.358 128 V HA 0.027 4.149 4.120 0.003 0.000 0.246 128 V C 1.312 177.385 176.094 -0.034 0.000 1.047 128 V CA 2.029 64.312 62.300 -0.029 0.000 1.035 128 V CB -1.202 30.597 31.823 -0.040 0.000 0.658 128 V HN 1.188 nan 8.190 nan 0.000 0.452 129 G N -1.386 107.373 108.800 -0.068 0.000 2.406 129 G HA2 -0.029 3.933 3.960 0.003 0.000 0.680 129 G HA3 -0.029 3.933 3.960 0.003 0.000 0.680 129 G C 0.182 175.050 174.900 -0.053 0.000 1.338 129 G CA 0.037 45.106 45.100 -0.051 0.000 0.941 129 G HN 0.108 nan 8.290 nan 0.000 0.633 130 T N -0.708 113.821 114.554 -0.042 0.000 3.060 130 T HA 0.197 4.549 4.350 0.003 0.000 0.249 130 T C 1.485 176.162 174.700 -0.039 0.000 1.079 130 T CA 1.841 63.922 62.100 -0.032 0.000 1.013 130 T CB -0.433 68.424 68.868 -0.019 0.000 0.975 130 T HN 0.685 nan 8.240 nan 0.000 0.518 131 D N 0.824 121.191 120.400 -0.055 0.000 1.695 131 D HA 0.176 4.818 4.640 0.003 0.000 0.313 131 D C 1.155 177.398 176.300 -0.095 0.000 1.070 131 D CA 0.375 54.336 54.000 -0.064 0.000 0.883 131 D CB -0.064 40.695 40.800 -0.068 0.000 1.314 131 D HN 0.430 nan 8.370 nan 0.000 0.442 132 Q N -2.290 117.410 119.800 -0.167 0.000 2.942 132 Q HA 0.435 4.777 4.340 0.003 0.000 0.278 132 Q C 0.311 176.198 176.000 -0.188 0.000 1.046 132 Q CA -0.029 55.670 55.803 -0.173 0.000 0.578 132 Q CB 1.138 29.745 28.738 -0.217 0.000 4.423 132 Q HN 0.546 nan 8.270 nan 0.000 0.274 133 G N -0.120 108.516 108.800 -0.274 0.000 2.992 133 G HA2 -0.166 3.796 3.960 0.003 0.000 0.229 133 G HA3 -0.166 3.796 3.960 0.003 0.000 0.229 133 G C -0.470 174.128 174.900 -0.504 0.000 1.969 133 G CA 0.042 44.972 45.100 -0.284 0.000 1.603 133 G HN 0.509 nan 8.290 nan 0.000 0.573 134 T N 1.719 115.897 114.554 -0.627 0.000 2.779 134 T HA 0.711 5.063 4.350 0.003 0.000 0.280 134 T C -1.250 173.078 174.700 -0.621 0.000 0.987 134 T CA -0.056 61.759 62.100 -0.476 0.000 0.966 134 T CB 1.437 70.166 68.868 -0.231 0.000 0.933 134 T HN 0.399 nan 8.240 nan 0.000 0.442 135 Y N 1.084 121.355 120.300 -0.048 0.000 2.536 135 Y HA 0.510 5.062 4.550 0.004 0.000 0.347 135 Y C 0.538 176.416 175.900 -0.036 0.000 1.000 135 Y CA -1.444 56.632 58.100 -0.041 0.000 1.051 135 Y CB 1.503 39.931 38.460 -0.054 0.000 1.259 135 Y HN 0.636 nan 8.280 nan 0.000 0.468 136 E N 1.491 121.796 120.200 0.174 0.000 2.222 136 E HA 0.690 5.042 4.350 0.003 0.000 0.267 136 E C -1.326 175.384 176.600 0.183 0.000 0.963 136 E CA -0.821 55.664 56.400 0.143 0.000 0.837 136 E CB 2.065 31.845 29.700 0.133 0.000 1.183 136 E HN 0.504 nan 8.360 nan 0.000 0.403 137 I N 1.705 122.414 120.570 0.231 0.000 2.353 137 I HA 0.329 4.501 4.170 0.003 0.000 0.293 137 I C -0.668 175.634 176.117 0.309 0.000 0.992 137 I CA -1.177 60.295 61.300 0.287 0.000 1.268 137 I CB 1.458 39.679 38.000 0.367 0.000 1.387 137 I HN 0.305 nan 8.210 nan 0.000 0.478 138 V N 4.866 124.970 119.914 0.317 0.000 2.656 138 V HA 0.261 4.383 4.120 0.003 0.000 0.307 138 V C -0.874 175.429 176.094 0.348 0.000 1.051 138 V CA -0.713 61.754 62.300 0.279 0.000 0.893 138 V CB 2.103 34.022 31.823 0.159 0.000 0.999 138 V HN 0.671 nan 8.190 nan 0.000 0.426 139 H N 3.401 122.590 119.070 0.198 0.000 2.581 139 H HA 0.586 5.144 4.556 0.003 0.000 0.308 139 H C -0.554 174.762 175.328 -0.021 0.000 1.040 139 H CA -0.268 55.791 56.048 0.017 0.000 1.231 139 H CB 1.051 30.785 29.762 -0.047 0.000 1.396 139 H HN 0.705 nan 8.280 nan 0.000 0.467 140 c N 9.310 127.612 118.600 -0.497 0.000 2.890 140 c HA 0.242 4.814 4.570 0.003 0.000 0.264 140 c C -2.899 170.840 174.090 -0.585 0.000 0.934 140 c CA -1.060 55.039 56.329 -0.383 0.000 1.016 140 c CB -0.816 41.628 42.510 -0.110 0.000 1.704 140 c HN 0.713 nan 8.230 nan 0.000 0.671 141 P HA 0.181 nan 4.420 nan 0.000 0.268 141 P C 0.309 177.049 177.300 -0.933 0.000 1.205 141 P CA 0.665 63.303 63.100 -0.770 0.000 0.771 141 P CB 1.050 32.364 31.700 -0.643 0.000 0.858 142 S N 1.205 116.501 115.700 -0.673 0.000 2.568 142 S HA 0.043 4.515 4.470 0.003 0.000 0.232 142 S C 1.431 175.694 174.600 -0.561 0.000 0.975 142 S CA -0.339 57.523 58.200 -0.563 0.000 0.949 142 S CB -0.137 62.808 63.200 -0.425 0.000 0.829 142 S HN 0.338 nan 8.310 nan 0.000 0.479 143 V N 0.628 120.157 119.914 -0.641 0.000 3.129 143 V HA 0.169 4.291 4.120 0.003 0.000 0.259 143 V C 0.465 176.332 176.094 -0.379 0.000 1.116 143 V CA 0.743 62.650 62.300 -0.655 0.000 1.127 143 V CB 0.306 31.585 31.823 -0.906 0.000 0.742 143 V HN 0.671 nan 8.190 nan 0.000 0.474 144 C N 1.817 120.948 119.300 -0.282 0.000 2.571 144 C HA 0.386 4.848 4.460 0.003 0.000 0.343 144 C C 1.449 176.407 174.990 -0.054 0.000 1.082 144 C CA -0.909 58.034 59.018 -0.125 0.000 1.339 144 C CB 0.916 28.624 27.740 -0.053 0.000 1.893 144 C HN 0.535 nan 8.230 nan 0.000 0.445 145 K N 2.872 123.245 120.400 -0.045 0.000 2.288 145 K HA -0.038 4.284 4.320 0.003 0.000 0.201 145 K C 1.074 177.702 176.600 0.047 0.000 1.048 145 K CA 1.918 58.204 56.287 -0.001 0.000 0.956 145 K CB -0.228 32.255 32.500 -0.028 0.000 0.746 145 K HN 0.754 nan 8.250 nan 0.000 0.461 146 S N -0.229 115.494 115.700 0.037 0.000 2.554 146 S HA 0.199 4.671 4.470 0.003 0.000 0.226 146 S C 0.601 175.230 174.600 0.049 0.000 0.980 146 S CA -0.820 57.400 58.200 0.033 0.000 0.939 146 S CB -0.607 62.601 63.200 0.013 0.000 0.832 146 S HN 0.263 nan 8.310 nan 0.000 0.486 147 C N 1.736 121.100 119.300 0.107 0.000 2.534 147 C HA 0.582 5.043 4.460 0.003 0.000 0.385 147 C C 0.719 175.764 174.990 0.091 0.000 1.264 147 C CA -0.688 58.409 59.018 0.133 0.000 2.342 147 C CB 0.713 28.571 27.740 0.197 0.000 2.564 147 C HN 0.411 nan 8.230 nan 0.000 0.603 148 V N 3.801 123.717 119.914 0.005 0.000 2.461 148 V HA 0.491 4.613 4.120 0.003 0.000 0.275 148 V C -0.193 175.875 176.094 -0.043 0.000 1.047 148 V CA 0.242 62.454 62.300 -0.147 0.000 0.955 148 V CB -0.065 31.696 31.823 -0.104 0.000 0.988 148 V HN 0.750 nan 8.190 nan 0.000 0.471 149 F N 3.469 123.382 119.950 -0.062 0.000 2.626 149 F HA 0.770 5.299 4.527 0.003 0.000 0.311 149 F C -0.884 174.852 175.800 -0.106 0.000 1.088 149 F CA -1.607 56.349 58.000 -0.073 0.000 0.949 149 F CB 1.028 39.974 39.000 -0.091 0.000 1.322 149 F HN 0.196 nan 8.300 nan 0.000 0.461 150 L N 1.540 122.843 121.223 0.134 0.000 2.436 150 L HA 0.443 4.785 4.340 0.003 0.000 0.265 150 L C -0.144 176.827 176.870 0.167 0.000 1.168 150 L CA -0.481 54.365 54.840 0.011 0.000 0.815 150 L CB 1.256 43.203 42.059 -0.187 0.000 1.109 150 L HN 0.935 nan 8.230 nan 0.000 0.462 151 c N 3.727 122.375 118.600 0.080 0.000 3.362 151 c HA 0.471 5.043 4.570 0.003 0.000 0.276 151 c C -0.948 173.179 174.090 0.062 0.000 1.102 151 c CA -0.510 55.877 56.329 0.096 0.000 1.361 151 c CB -1.200 41.400 42.510 0.151 0.000 1.822 151 c HN 0.841 nan 8.230 nan 0.000 0.538 152 N N 2.807 121.558 118.700 0.086 0.000 2.396 152 N HA 0.332 5.074 4.740 0.003 0.000 0.275 152 N C -1.739 173.857 175.510 0.144 0.000 1.218 152 N CA -0.546 52.559 53.050 0.092 0.000 0.812 152 N CB 1.872 40.395 38.487 0.061 0.000 1.592 152 N HN 0.516 nan 8.380 nan 0.000 0.480 153 D N 0.623 121.106 120.400 0.138 0.000 2.368 153 D HA 0.142 4.783 4.640 0.003 0.000 0.240 153 D C 0.063 176.483 176.300 0.199 0.000 1.169 153 D CA 0.196 54.301 54.000 0.176 0.000 0.906 153 D CB 1.088 41.982 40.800 0.156 0.000 1.187 153 D HN 0.035 nan 8.370 nan 0.000 0.435 154 V N 0.581 120.644 119.914 0.248 0.000 2.472 154 V HA 0.728 4.850 4.120 0.003 0.000 0.290 154 V C 0.922 177.156 176.094 0.234 0.000 1.037 154 V CA -0.259 62.183 62.300 0.236 0.000 0.908 154 V CB 1.440 33.437 31.823 0.290 0.000 0.985 154 V HN 0.684 nan 8.190 nan 0.000 0.454 155 G N 2.056 110.920 108.800 0.107 0.000 2.827 155 G HA2 0.590 4.552 3.960 0.003 0.000 0.296 155 G HA3 0.590 4.552 3.960 0.003 0.000 0.296 155 G C -1.492 173.247 174.900 -0.270 0.000 1.362 155 G CA -0.545 44.557 45.100 0.003 0.000 0.809 155 G HN 0.715 nan 8.290 nan 0.000 0.522 156 V N 0.226 119.860 119.914 -0.468 0.000 2.370 156 V HA 0.668 4.790 4.120 0.003 0.000 0.283 156 V C 0.137 175.897 176.094 -0.556 0.000 1.023 156 V CA -0.459 61.455 62.300 -0.643 0.000 0.857 156 V CB 1.240 32.463 31.823 -1.000 0.000 0.985 156 V HN 0.831 nan 8.190 nan 0.000 0.443 157 S N 5.965 121.482 115.700 -0.304 0.000 2.494 157 S HA 0.301 4.773 4.470 0.003 0.000 0.312 157 S C 0.499 175.008 174.600 -0.150 0.000 1.121 157 S CA -0.270 57.876 58.200 -0.091 0.000 1.068 157 S CB -0.092 63.219 63.200 0.185 0.000 1.141 157 S HN 0.775 nan 8.310 nan 0.000 0.527 158 Y N 2.793 123.087 120.300 -0.010 0.000 2.352 158 Y HA -0.053 4.500 4.550 0.005 0.000 0.292 158 Y C 2.027 177.868 175.900 -0.099 0.000 1.136 158 Y CA 0.815 58.884 58.100 -0.053 0.000 1.227 158 Y CB -0.222 38.207 38.460 -0.050 0.000 0.991 158 Y HN 0.516 nan 8.280 nan 0.000 0.545 159 D N -1.364 119.031 120.400 -0.008 0.000 2.263 159 D HA -0.166 4.476 4.640 0.003 0.000 0.208 159 D C -0.034 175.912 176.300 -0.589 0.000 0.971 159 D CA 1.410 55.217 54.000 -0.322 0.000 0.867 159 D CB -0.175 40.364 40.800 -0.435 0.000 0.929 159 D HN 0.393 nan 8.370 nan 0.000 0.492 160 Y N -0.556 119.759 120.300 0.025 0.000 2.516 160 Y HA 0.334 4.886 4.550 0.004 0.000 0.341 160 Y C 0.106 175.938 175.900 -0.114 0.000 0.912 160 Y CA -0.712 57.377 58.100 -0.018 0.000 1.167 160 Y CB 0.314 38.815 38.460 0.067 0.000 1.195 160 Y HN -0.290 nan 8.280 nan 0.000 0.610 161 R N 1.845 122.304 120.500 -0.067 0.000 3.267 161 R HA -0.262 4.080 4.340 0.003 0.000 0.254 161 R C 0.145 176.323 176.300 -0.204 0.000 0.993 161 R CA 0.715 56.713 56.100 -0.169 0.000 0.670 161 R CB -1.012 29.118 30.300 -0.283 0.000 1.125 161 R HN 0.793 nan 8.270 nan 0.000 0.434 162 R N -1.356 119.049 120.500 -0.160 0.000 3.863 162 R HA -0.243 4.099 4.340 0.003 0.000 0.313 162 R C -0.183 175.975 176.300 -0.237 0.000 1.202 162 R CA 1.693 57.643 56.100 -0.250 0.000 0.852 162 R CB -0.983 29.195 30.300 -0.202 0.000 1.292 162 R HN 0.483 nan 8.270 nan 0.000 0.519 163 R N 0.430 120.847 120.500 -0.138 0.000 2.643 163 R HA 0.164 4.506 4.340 0.003 0.000 0.270 163 R C 0.076 176.347 176.300 -0.047 0.000 1.061 163 R CA -0.403 55.647 56.100 -0.083 0.000 1.107 163 R CB 0.377 30.640 30.300 -0.063 0.000 0.999 163 R HN -0.088 nan 8.270 nan 0.000 0.460 164 L N 1.976 123.153 121.223 -0.077 0.000 2.371 164 L HA 0.442 4.784 4.340 0.003 0.000 0.272 164 L C -0.047 176.848 176.870 0.041 0.000 1.124 164 L CA 0.700 55.473 54.840 -0.112 0.000 0.816 164 L CB 1.496 43.427 42.059 -0.214 0.000 1.129 164 L HN 0.788 nan 8.230 nan 0.000 0.448 165 A N 3.239 126.053 122.820 -0.010 0.000 2.606 165 A HA 0.687 5.009 4.320 0.003 0.000 0.293 165 A C -1.008 176.588 177.584 0.020 0.000 1.082 165 A CA -0.759 51.257 52.037 -0.034 0.000 0.685 165 A CB 0.846 19.685 19.000 -0.268 0.000 1.284 165 A HN 0.526 nan 8.150 nan 0.000 0.408 166 L N 0.685 121.953 121.223 0.075 0.000 2.483 166 L HA 0.409 4.751 4.340 0.003 0.000 0.275 166 L C 0.701 177.624 176.870 0.088 0.000 1.220 166 L CA 0.173 55.077 54.840 0.107 0.000 0.833 166 L CB 0.620 42.734 42.059 0.092 0.000 1.102 166 L HN 0.742 nan 8.230 nan 0.000 0.490 167 T N 0.378 114.990 114.554 0.097 0.000 2.893 167 T HA 0.498 4.850 4.350 0.003 0.000 0.293 167 T C 0.539 175.292 174.700 0.089 0.000 1.027 167 T CA -0.090 62.064 62.100 0.090 0.000 0.988 167 T CB 1.750 70.673 68.868 0.092 0.000 1.043 167 T HN 0.658 nan 8.240 nan 0.000 0.461 168 A N 2.110 124.981 122.820 0.085 0.000 2.239 168 A HA 0.444 4.766 4.320 0.003 0.000 0.209 168 A C 1.596 179.221 177.584 0.069 0.000 1.171 168 A CA 0.825 52.907 52.037 0.074 0.000 0.768 168 A CB -1.082 17.962 19.000 0.072 0.000 0.790 168 A HN 1.956 nan 8.150 nan 0.000 0.478 169 G N 0.175 109.022 108.800 0.078 0.000 2.248 169 G HA2 -0.245 3.717 3.960 0.003 0.000 0.263 169 G HA3 -0.245 3.717 3.960 0.003 0.000 0.263 169 G C -0.195 174.747 174.900 0.069 0.000 1.082 169 G CA 0.400 45.547 45.100 0.078 0.000 0.863 169 G HN 1.251 nan 8.290 nan 0.000 0.495 170 N N -1.536 117.207 118.700 0.071 0.000 2.545 170 N HA 0.371 5.113 4.740 0.003 0.000 0.283 170 N C 0.391 175.944 175.510 0.071 0.000 1.596 170 N CA -0.020 53.068 53.050 0.064 0.000 0.862 170 N CB 0.813 39.332 38.487 0.053 0.000 1.422 170 N HN 0.205 nan 8.380 nan 0.000 0.489 171 E N 1.657 121.910 120.200 0.088 0.000 2.526 171 E HA 0.237 4.589 4.350 0.003 0.000 0.208 171 E C -0.565 176.104 176.600 0.115 0.000 0.997 171 E CA -0.262 56.199 56.400 0.102 0.000 0.961 171 E CB 0.437 30.207 29.700 0.117 0.000 1.030 171 E HN 0.340 nan 8.360 nan 0.000 0.483 172 R N -0.232 120.331 120.500 0.105 0.000 1.055 172 R HA -0.115 4.227 4.340 0.003 0.000 0.428 172 R C -1.333 175.057 176.300 0.150 0.000 1.347 172 R CA 0.135 56.302 56.100 0.112 0.000 1.016 172 R CB -1.194 29.171 30.300 0.108 0.000 3.135 172 R HN -0.021 nan 8.270 nan 0.000 0.511 173 V N 6.211 126.206 119.914 0.135 0.000 2.694 173 V HA 0.019 4.141 4.120 0.003 0.000 0.306 173 V C 0.667 176.895 176.094 0.222 0.000 1.054 173 V CA 0.833 63.227 62.300 0.157 0.000 1.161 173 V CB 0.214 32.097 31.823 0.100 0.000 0.916 173 V HN 0.446 nan 8.190 nan 0.000 0.490 174 F N 5.262 125.273 119.950 0.101 0.000 2.377 174 F HA 0.662 5.190 4.527 0.001 0.000 0.360 174 F C 0.696 176.563 175.800 0.111 0.000 1.147 174 F CA -0.810 57.255 58.000 0.108 0.000 1.170 174 F CB 0.064 39.123 39.000 0.099 0.000 1.339 174 F HN 0.522 nan 8.300 nan 0.000 0.552 175 G N 4.225 112.892 108.800 -0.223 0.000 2.412 175 G HA2 0.582 4.544 3.960 0.003 0.000 0.318 175 G HA3 0.582 4.544 3.960 0.003 0.000 0.318 175 G C -1.681 172.990 174.900 -0.381 0.000 1.146 175 G CA -0.670 44.295 45.100 -0.224 0.000 0.882 175 G HN 0.625 nan 8.290 nan 0.000 0.501 176 V N 0.640 120.422 119.914 -0.219 0.000 3.012 176 V HA 0.666 4.788 4.120 0.003 0.000 0.307 176 V C -0.548 175.559 176.094 0.023 0.000 1.166 176 V CA -0.546 61.659 62.300 -0.158 0.000 0.974 176 V CB 2.444 34.156 31.823 -0.186 0.000 1.040 176 V HN 0.986 nan 8.190 nan 0.000 0.428 177 V N 3.321 123.273 119.914 0.064 0.000 2.864 177 V HA 0.695 4.817 4.120 0.003 0.000 0.314 177 V C -0.502 175.697 176.094 0.176 0.000 1.073 177 V CA -0.862 61.512 62.300 0.122 0.000 0.956 177 V CB 1.934 33.803 31.823 0.076 0.000 1.023 177 V HN 0.668 nan 8.190 nan 0.000 0.435 178 I N 2.925 123.612 120.570 0.195 0.000 2.307 178 I HA 0.474 4.646 4.170 0.003 0.000 0.289 178 I C -0.574 175.697 176.117 0.258 0.000 1.021 178 I CA -0.639 60.784 61.300 0.204 0.000 1.224 178 I CB 1.611 39.647 38.000 0.060 0.000 1.376 178 I HN 0.400 nan 8.210 nan 0.000 0.470 179 V N 8.663 128.780 119.914 0.339 0.000 2.370 179 V HA 0.233 4.355 4.120 0.003 0.000 0.283 179 V C -1.641 174.674 176.094 0.368 0.000 1.023 179 V CA -1.349 61.149 62.300 0.330 0.000 0.857 179 V CB 1.568 33.578 31.823 0.310 0.000 0.985 179 V HN 0.569 nan 8.190 nan 0.000 0.443 180 P HA -0.099 nan 4.420 nan 0.000 0.228 180 P C 1.180 178.382 177.300 -0.163 0.000 1.151 180 P CA 1.592 64.729 63.100 0.063 0.000 0.770 180 P CB 0.265 32.019 31.700 0.091 0.000 0.786 181 A N -2.138 120.686 122.820 0.007 0.000 1.344 181 A HA -0.328 3.994 4.320 0.003 0.000 0.222 181 A C 0.549 178.108 177.584 -0.041 0.000 0.391 181 A CA 1.596 53.589 52.037 -0.073 0.000 1.096 181 A CB -2.740 15.913 19.000 -0.578 0.000 1.468 181 A HN 0.384 nan 8.150 nan 0.000 0.722 182 N N 1.629 120.248 118.700 -0.134 0.000 2.514 182 N HA 0.457 5.198 4.740 0.003 0.000 0.277 182 N C 0.017 175.505 175.510 -0.036 0.000 1.126 182 N CA 0.251 53.252 53.050 -0.082 0.000 0.978 182 N CB 0.675 39.092 38.487 -0.117 0.000 1.106 182 N HN 0.821 nan 8.380 nan 0.000 0.461 183 E N 0.374 120.567 120.200 -0.012 0.000 2.622 183 E HA 0.337 4.689 4.350 0.003 0.000 0.255 183 E C 0.312 176.908 176.600 -0.006 0.000 1.313 183 E CA -1.009 55.392 56.400 0.001 0.000 1.011 183 E CB 0.204 29.910 29.700 0.010 0.000 1.173 183 E HN 0.427 nan 8.360 nan 0.000 0.601 184 G N -0.315 108.485 108.800 0.001 0.000 2.508 184 G HA2 0.365 4.327 3.960 0.003 0.000 0.301 184 G HA3 0.365 4.327 3.960 0.003 0.000 0.301 184 G C -0.504 174.404 174.900 0.014 0.000 0.965 184 G CA -0.130 44.975 45.100 0.008 0.000 1.339 184 G HN 0.361 nan 8.290 nan 0.000 0.455 185 S N 0.767 116.479 115.700 0.020 0.000 2.277 185 S HA 0.483 4.955 4.470 0.003 0.000 0.230 185 S C 0.229 174.854 174.600 0.041 0.000 0.893 185 S CA 0.247 58.465 58.200 0.030 0.000 1.044 185 S CB 0.136 63.357 63.200 0.035 0.000 1.252 185 S HN 1.277 nan 8.310 nan 0.000 0.393 186 A N 2.520 125.361 122.820 0.035 0.000 2.585 186 A HA 0.680 5.002 4.320 0.003 0.000 0.266 186 A C 0.271 177.873 177.584 0.029 0.000 1.178 186 A CA -0.076 51.983 52.037 0.037 0.000 0.966 186 A CB 0.434 19.450 19.000 0.026 0.000 1.170 186 A HN 0.589 nan 8.150 nan 0.000 0.558 187 S N -1.143 114.575 115.700 0.030 0.000 2.566 187 S HA 0.468 4.940 4.470 0.003 0.000 0.298 187 S C -0.628 173.990 174.600 0.030 0.000 1.083 187 S CA -0.414 57.800 58.200 0.025 0.000 0.978 187 S CB 1.547 64.759 63.200 0.019 0.000 1.073 187 S HN 0.275 nan 8.310 nan 0.000 0.491 188 C N 2.893 122.209 119.300 0.026 0.000 2.439 188 C HA 0.737 5.199 4.460 0.003 0.000 0.298 188 C C -0.440 174.562 174.990 0.021 0.000 1.094 188 C CA -0.435 58.599 59.018 0.027 0.000 1.609 188 C CB -1.405 26.352 27.740 0.029 0.000 1.723 188 C HN 0.595 nan 8.230 nan 0.000 0.423 189 V N 3.050 122.976 119.914 0.020 0.000 2.737 189 V HA 0.389 4.511 4.120 0.003 0.000 0.298 189 V C -0.096 176.008 176.094 0.016 0.000 1.163 189 V CA -0.035 62.275 62.300 0.016 0.000 0.925 189 V CB 2.446 34.277 31.823 0.013 0.000 1.037 189 V HN 0.760 nan 8.190 nan 0.000 0.433 190 S N 0.000 115.708 115.700 0.014 0.000 2.498 190 S HA 0.000 4.472 4.470 0.003 0.000 0.327 190 S CA 0.000 58.208 58.200 0.013 0.000 1.107 190 S CB 0.000 63.207 63.200 0.012 0.000 0.593 190 S HN 0.000 nan 8.310 nan 0.000 0.517