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 1b9m_1_B DATA FIRST_RESID -1 DATA SEQUENCE HXXQAEILLT LKLQQKLFAD PRRISLLKHI ALSGSISQGA KDAGISYKSA DATA SEQUENCE WDAINEXNQL SEHILVERXX XXXXXXXAVL TRYGQRLIQL YDLLAQIQQK DATA SEQUENCE AFDVLSDDDA LPLNSLLAAI SRFSLQTSAR NQWFGTITAX XXXXXXQHVD DATA SEQUENCE VLLADGKTRL KVAITAQSGA RLGLDEGKEV LILLKAPWVG ITQDEAVAQN DATA SEQUENCE ADNQLPGIIS HIERGAEQCE VLXALPDGQT LCATVPVNEA TSLQQGQNVT DATA SEQUENCE AYFNADSVII ATLC 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.297 175.328 -0.052 0.000 0.993 -1 H CA 0.000 56.030 56.048 -0.031 0.000 1.023 -1 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 3 A N 2.991 125.627 122.820 -0.306 0.000 2.520 3 A HA 0.829 5.146 4.320 -0.006 0.000 0.298 3 A C -1.578 175.832 177.584 -0.290 0.000 1.051 3 A CA -0.365 51.310 52.037 -0.604 0.000 0.690 3 A CB 2.149 20.292 19.000 -1.428 0.000 1.281 3 A HN 0.703 nan 8.150 nan 0.000 0.402 4 E N 1.191 121.346 120.200 -0.075 0.000 2.412 4 E HA 0.708 5.054 4.350 -0.006 0.000 0.279 4 E C -1.932 174.847 176.600 0.299 0.000 0.984 4 E CA -0.660 55.837 56.400 0.161 0.000 0.788 4 E CB 1.709 31.444 29.700 0.057 0.000 1.277 4 E HN 0.599 nan 8.360 nan 0.000 0.455 5 I N 3.396 124.100 120.570 0.223 0.000 2.466 5 I HA 0.356 4.522 4.170 -0.006 0.000 0.289 5 I C -0.765 175.403 176.117 0.084 0.000 1.026 5 I CA -0.829 60.556 61.300 0.142 0.000 1.078 5 I CB 1.453 39.482 38.000 0.049 0.000 1.249 5 I HN 0.385 nan 8.210 nan 0.000 0.429 6 L N 6.292 127.559 121.223 0.072 0.000 2.334 6 L HA 0.606 4.942 4.340 -0.006 0.000 0.276 6 L C -0.891 176.009 176.870 0.050 0.000 1.014 6 L CA -0.864 54.022 54.840 0.077 0.000 0.815 6 L CB 2.070 44.176 42.059 0.079 0.000 1.268 6 L HN 0.394 nan 8.230 nan 0.000 0.428 7 L N 1.984 123.250 121.223 0.072 0.000 2.362 7 L HA 0.639 4.975 4.340 -0.006 0.000 0.275 7 L C -0.547 176.413 176.870 0.150 0.000 0.998 7 L CA 0.301 55.142 54.840 0.001 0.000 0.820 7 L CB 2.124 43.994 42.059 -0.314 0.000 1.270 7 L HN 0.493 nan 8.230 nan 0.000 0.415 8 T N 5.895 120.508 114.554 0.100 0.000 2.829 8 T HA 0.648 4.995 4.350 -0.006 0.000 0.280 8 T C -0.645 174.132 174.700 0.129 0.000 0.999 8 T CA -0.348 61.835 62.100 0.139 0.000 0.983 8 T CB 1.171 70.097 68.868 0.096 0.000 0.968 8 T HN 0.463 nan 8.240 nan 0.000 0.446 9 L N 3.189 124.527 121.223 0.192 0.000 2.341 9 L HA 0.593 4.929 4.340 -0.006 0.000 0.278 9 L C 0.021 177.039 176.870 0.246 0.000 1.005 9 L CA -0.875 54.098 54.840 0.222 0.000 0.818 9 L CB 1.690 43.977 42.059 0.380 0.000 1.259 9 L HN 0.372 nan 8.230 nan 0.000 0.418 10 K N 4.102 124.606 120.400 0.175 0.000 2.259 10 K HA 0.780 5.097 4.320 -0.006 0.000 0.249 10 K C -1.320 175.344 176.600 0.107 0.000 0.942 10 K CA -0.698 55.682 56.287 0.155 0.000 0.816 10 K CB 2.691 35.249 32.500 0.096 0.000 1.155 10 K HN 0.403 nan 8.250 nan 0.000 0.428 11 L N 2.282 123.559 121.223 0.090 0.000 2.408 11 L HA 0.273 4.610 4.340 -0.006 0.000 0.268 11 L C -0.299 176.582 176.870 0.019 0.000 0.986 11 L CA -0.563 54.280 54.840 0.004 0.000 0.820 11 L CB 1.982 43.977 42.059 -0.107 0.000 1.303 11 L HN 0.758 nan 8.230 nan 0.000 0.411 12 Q N 2.588 122.391 119.800 0.005 0.000 2.475 12 Q HA -0.259 4.078 4.340 -0.006 0.000 0.280 12 Q C -0.046 175.968 176.000 0.023 0.000 1.234 12 Q CA 0.827 56.636 55.803 0.010 0.000 0.873 12 Q CB -1.078 27.664 28.738 0.007 0.000 1.256 12 Q HN 0.775 nan 8.270 nan 0.000 0.475 13 Q N -2.761 117.055 119.800 0.028 0.000 2.468 13 Q HA -0.251 4.085 4.340 -0.006 0.000 0.256 13 Q C -0.653 175.373 176.000 0.043 0.000 0.984 13 Q CA 1.718 57.541 55.803 0.033 0.000 1.110 13 Q CB -0.938 27.814 28.738 0.023 0.000 1.527 13 Q HN 0.511 nan 8.270 nan 0.000 0.535 14 K N 0.169 120.604 120.400 0.059 0.000 2.400 14 K HA 0.577 4.893 4.320 -0.006 0.000 0.246 14 K C -0.704 175.961 176.600 0.108 0.000 0.995 14 K CA -1.260 55.070 56.287 0.073 0.000 0.840 14 K CB 1.459 34.003 32.500 0.073 0.000 1.293 14 K HN -0.002 nan 8.250 nan 0.000 0.445 15 L N 2.345 123.630 121.223 0.103 0.000 2.477 15 L HA 0.067 4.404 4.340 -0.006 0.000 0.272 15 L C 0.048 177.032 176.870 0.191 0.000 1.157 15 L CA 0.551 55.465 54.840 0.123 0.000 0.889 15 L CB -0.004 42.101 42.059 0.076 0.000 1.158 15 L HN 0.750 nan 8.230 nan 0.000 0.473 16 F N 4.975 124.960 119.950 0.058 0.000 2.532 16 F HA 0.654 5.177 4.527 -0.006 0.000 0.278 16 F C 0.496 176.336 175.800 0.068 0.000 0.975 16 F CA 0.379 58.420 58.000 0.068 0.000 1.292 16 F CB 0.042 39.093 39.000 0.084 0.000 1.112 16 F HN 0.546 nan 8.300 nan 0.000 0.703 17 A N 0.500 123.232 122.820 -0.145 0.000 2.475 17 A HA 0.649 4.966 4.320 -0.006 0.000 0.301 17 A C -1.826 175.751 177.584 -0.011 0.000 1.059 17 A CA 0.009 51.893 52.037 -0.255 0.000 0.710 17 A CB 1.221 20.055 19.000 -0.277 0.000 1.288 17 A HN 0.417 nan 8.150 nan 0.000 0.408 18 D N 0.589 120.941 120.400 -0.080 0.000 2.643 18 D HA 0.493 5.129 4.640 -0.006 0.000 0.283 18 D C -2.751 173.499 176.300 -0.085 0.000 1.242 18 D CA -1.306 52.704 54.000 0.017 0.000 0.863 18 D CB 0.343 41.155 40.800 0.021 0.000 1.382 18 D HN 0.056 nan 8.370 nan 0.000 0.444 19 P HA -0.116 nan 4.420 nan 0.000 0.216 19 P C 1.322 178.563 177.300 -0.099 0.000 1.150 19 P CA 1.529 64.598 63.100 -0.052 0.000 0.837 19 P CB 0.235 31.956 31.700 0.036 0.000 0.786 20 R N 0.115 120.576 120.500 -0.064 0.000 2.075 20 R HA -0.026 4.310 4.340 -0.006 0.000 0.232 20 R C 2.235 178.480 176.300 -0.092 0.000 1.126 20 R CA 1.554 57.620 56.100 -0.056 0.000 0.963 20 R CB -0.739 29.541 30.300 -0.033 0.000 0.858 20 R HN 0.051 nan 8.270 nan 0.000 0.435 21 R N -0.342 120.075 120.500 -0.137 0.000 2.092 21 R HA 0.008 4.345 4.340 -0.006 0.000 0.231 21 R C 1.988 178.150 176.300 -0.231 0.000 1.119 21 R CA 1.159 57.155 56.100 -0.174 0.000 0.970 21 R CB -0.250 29.923 30.300 -0.212 0.000 0.864 21 R HN 0.188 nan 8.270 nan 0.000 0.440 22 I N 0.289 120.659 120.570 -0.333 0.000 2.252 22 I HA -0.223 3.944 4.170 -0.006 0.000 0.245 22 I C 2.428 178.408 176.117 -0.228 0.000 1.102 22 I CA 1.238 62.305 61.300 -0.389 0.000 1.385 22 I CB -1.243 36.338 38.000 -0.698 0.000 1.064 22 I HN 0.124 nan 8.210 nan 0.000 0.414 23 S N 1.098 116.710 115.700 -0.147 0.000 2.359 23 S HA -0.211 4.256 4.470 -0.006 0.000 0.224 23 S C 2.099 176.716 174.600 0.028 0.000 1.035 23 S CA 1.585 59.758 58.200 -0.044 0.000 1.018 23 S CB -0.448 62.779 63.200 0.046 0.000 0.876 23 S HN 0.365 nan 8.310 nan 0.000 0.448 24 L N 1.788 123.009 121.223 -0.003 0.000 1.990 24 L HA -0.064 4.272 4.340 -0.006 0.000 0.213 24 L C 2.171 179.019 176.870 -0.037 0.000 1.072 24 L CA 1.887 56.727 54.840 -0.000 0.000 0.755 24 L CB -0.768 41.255 42.059 -0.059 0.000 0.889 24 L HN 0.421 nan 8.230 nan 0.000 0.432 25 L N -0.655 120.508 121.223 -0.100 0.000 2.012 25 L HA -0.258 4.079 4.340 -0.006 0.000 0.210 25 L C 2.668 179.475 176.870 -0.106 0.000 1.073 25 L CA 1.791 56.566 54.840 -0.108 0.000 0.748 25 L CB -0.733 41.244 42.059 -0.135 0.000 0.891 25 L HN 0.297 nan 8.230 nan 0.000 0.431 26 K N -0.757 119.553 120.400 -0.150 0.000 2.057 26 K HA -0.184 4.133 4.320 -0.006 0.000 0.207 26 K C 2.005 178.466 176.600 -0.231 0.000 1.049 26 K CA 1.560 57.723 56.287 -0.206 0.000 0.931 26 K CB -0.279 32.047 32.500 -0.290 0.000 0.714 26 K HN 0.414 nan 8.250 nan 0.000 0.440 27 H N 0.472 119.504 119.070 -0.063 0.000 2.423 27 H HA 0.012 4.565 4.556 -0.006 0.000 0.297 27 H C 2.006 177.302 175.328 -0.054 0.000 1.075 27 H CA 1.115 57.132 56.048 -0.052 0.000 1.342 27 H CB 0.044 29.776 29.762 -0.051 0.000 1.395 27 H HN 0.080 nan 8.280 nan 0.000 0.530 28 I N 0.243 120.830 120.570 0.027 0.000 2.179 28 I HA -0.277 3.890 4.170 -0.006 0.000 0.242 28 I C 2.657 178.762 176.117 -0.019 0.000 1.088 28 I CA 0.927 62.219 61.300 -0.013 0.000 1.357 28 I CB -0.347 37.619 38.000 -0.056 0.000 1.051 28 I HN 0.332 nan 8.210 nan 0.000 0.409 29 A N 0.996 123.794 122.820 -0.037 0.000 1.883 29 A HA -0.190 4.127 4.320 -0.006 0.000 0.217 29 A C 2.304 179.873 177.584 -0.025 0.000 1.186 29 A CA 1.558 53.574 52.037 -0.034 0.000 0.624 29 A CB -0.892 18.078 19.000 -0.050 0.000 0.822 29 A HN 0.382 nan 8.150 nan 0.000 0.444 30 L N 0.101 121.307 121.223 -0.028 0.000 2.056 30 L HA -0.156 4.181 4.340 -0.006 0.000 0.207 30 L C 2.973 179.848 176.870 0.008 0.000 1.078 30 L CA 1.690 56.523 54.840 -0.013 0.000 0.749 30 L CB -0.343 41.709 42.059 -0.012 0.000 0.901 30 L HN 0.625 nan 8.230 nan 0.000 0.433 31 S N -1.151 114.562 115.700 0.021 0.000 2.458 31 S HA 0.098 4.565 4.470 -0.006 0.000 0.223 31 S C 1.596 176.200 174.600 0.006 0.000 1.019 31 S CA 0.464 58.675 58.200 0.019 0.000 0.937 31 S CB 0.409 63.624 63.200 0.025 0.000 0.788 31 S HN 0.506 nan 8.310 nan 0.000 0.511 32 G N 0.927 109.729 108.800 0.003 0.000 2.136 32 G HA2 -0.186 3.770 3.960 -0.006 0.000 0.242 32 G HA3 -0.186 3.770 3.960 -0.006 0.000 0.242 32 G C 0.049 174.950 174.900 0.002 0.000 0.989 32 G CA 0.430 45.531 45.100 0.002 0.000 0.682 32 G HN 1.749 nan 8.290 nan 0.000 0.522 33 S N -1.678 114.020 115.700 -0.004 0.000 2.537 33 S HA 0.696 5.163 4.470 -0.006 0.000 0.270 33 S C 0.979 175.567 174.600 -0.020 0.000 1.142 33 S CA -0.215 57.983 58.200 -0.003 0.000 0.870 33 S CB 1.413 64.611 63.200 -0.003 0.000 1.112 33 S HN 0.341 nan 8.310 nan 0.000 0.466 34 I N 2.272 122.828 120.570 -0.024 0.000 2.202 34 I HA -0.153 4.014 4.170 -0.006 0.000 0.242 34 I C 2.853 178.986 176.117 0.027 0.000 1.091 34 I CA 1.734 62.991 61.300 -0.071 0.000 1.368 34 I CB -0.453 37.412 38.000 -0.225 0.000 1.058 34 I HN 0.906 nan 8.210 nan 0.000 0.410 35 S N 0.247 115.963 115.700 0.028 0.000 2.368 35 S HA -0.267 4.199 4.470 -0.006 0.000 0.224 35 S C 1.972 176.525 174.600 -0.078 0.000 1.029 35 S CA 1.198 59.326 58.200 -0.120 0.000 0.988 35 S CB -0.451 62.461 63.200 -0.480 0.000 0.838 35 S HN 0.364 nan 8.310 nan 0.000 0.462 36 Q N 1.945 121.709 119.800 -0.060 0.000 2.123 36 Q HA 0.170 4.506 4.340 -0.006 0.000 0.199 36 Q C 2.149 178.126 176.000 -0.038 0.000 0.966 36 Q CA 1.703 57.476 55.803 -0.049 0.000 0.845 36 Q CB -1.242 27.476 28.738 -0.034 0.000 0.907 36 Q HN 0.612 nan 8.270 nan 0.000 0.439 37 G N 0.004 108.794 108.800 -0.017 0.000 2.440 37 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.218 37 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.218 37 G C 1.457 176.341 174.900 -0.026 0.000 1.154 37 G CA 0.985 46.089 45.100 0.007 0.000 0.767 37 G HN 0.511 nan 8.290 nan 0.000 0.552 38 A N 0.771 123.579 122.820 -0.019 0.000 1.877 38 A HA 0.014 4.330 4.320 -0.006 0.000 0.216 38 A C 2.312 179.870 177.584 -0.043 0.000 1.186 38 A CA 1.935 53.966 52.037 -0.011 0.000 0.620 38 A CB -0.354 18.685 19.000 0.065 0.000 0.822 38 A HN 0.368 nan 8.150 nan 0.000 0.443 39 K N -0.368 120.003 120.400 -0.050 0.000 2.032 39 K HA -0.166 4.151 4.320 -0.006 0.000 0.209 39 K C 1.551 178.073 176.600 -0.129 0.000 1.048 39 K CA 1.572 57.817 56.287 -0.070 0.000 0.927 39 K CB -0.319 32.142 32.500 -0.065 0.000 0.712 39 K HN 0.383 nan 8.250 nan 0.000 0.441 40 D N 0.474 120.763 120.400 -0.185 0.000 2.178 40 D HA -0.119 4.518 4.640 -0.006 0.000 0.201 40 D C 1.487 177.440 176.300 -0.578 0.000 0.980 40 D CA 1.087 54.863 54.000 -0.373 0.000 0.842 40 D CB -0.055 40.504 40.800 -0.402 0.000 0.948 40 D HN 0.229 nan 8.370 nan 0.000 0.472 41 A N -0.366 122.216 122.820 -0.396 0.000 2.251 41 A HA 0.422 4.739 4.320 -0.006 0.000 0.209 41 A C 1.658 179.169 177.584 -0.122 0.000 1.187 41 A CA 0.874 52.767 52.037 -0.240 0.000 0.823 41 A CB -0.213 18.763 19.000 -0.041 0.000 0.846 41 A HN 0.218 nan 8.150 nan 0.000 0.486 42 G N -0.112 108.619 108.800 -0.115 0.000 2.176 42 G HA2 -0.230 3.726 3.960 -0.006 0.000 0.252 42 G HA3 -0.230 3.726 3.960 -0.006 0.000 0.252 42 G C 0.104 174.984 174.900 -0.034 0.000 1.024 42 G CA 0.555 45.617 45.100 -0.064 0.000 0.755 42 G HN 1.421 nan 8.290 nan 0.000 0.507 43 I N -2.337 118.217 120.570 -0.026 0.000 2.846 43 I HA 0.869 5.035 4.170 -0.006 0.000 0.307 43 I C 0.576 176.706 176.117 0.022 0.000 1.053 43 I CA -0.704 60.594 61.300 -0.004 0.000 1.050 43 I CB 2.014 40.010 38.000 -0.007 0.000 1.239 43 I HN 0.318 nan 8.210 nan 0.000 0.439 44 S N 2.492 118.215 115.700 0.039 0.000 2.589 44 S HA 0.084 4.550 4.470 -0.006 0.000 0.265 44 S C 0.796 175.478 174.600 0.136 0.000 1.342 44 S CA -0.133 58.116 58.200 0.080 0.000 1.005 44 S CB 0.619 63.864 63.200 0.074 0.000 0.909 44 S HN 0.782 nan 8.310 nan 0.000 0.555 45 Y N 2.799 123.121 120.300 0.037 0.000 2.114 45 Y HA -0.132 4.414 4.550 -0.006 0.000 0.284 45 Y C 2.386 178.373 175.900 0.145 0.000 1.143 45 Y CA 2.296 60.441 58.100 0.074 0.000 1.135 45 Y CB -0.818 37.701 38.460 0.097 0.000 0.980 45 Y HN 0.923 nan 8.280 nan 0.000 0.499 46 K N -0.900 119.536 120.400 0.060 0.000 2.147 46 K HA -0.090 4.226 4.320 -0.006 0.000 0.205 46 K C 2.053 178.675 176.600 0.035 0.000 1.049 46 K CA 1.899 58.184 56.287 -0.004 0.000 0.936 46 K CB -0.669 31.840 32.500 0.014 0.000 0.722 46 K HN 0.105 nan 8.250 nan 0.000 0.446 47 S N 0.511 116.234 115.700 0.039 0.000 2.383 47 S HA -0.016 4.450 4.470 -0.006 0.000 0.227 47 S C 2.089 176.693 174.600 0.007 0.000 1.026 47 S CA 0.890 59.106 58.200 0.027 0.000 0.981 47 S CB -0.383 62.830 63.200 0.022 0.000 0.818 47 S HN 0.571 nan 8.310 nan 0.000 0.472 48 A N 0.258 123.068 122.820 -0.016 0.000 1.902 48 A HA -0.111 4.205 4.320 -0.006 0.000 0.217 48 A C 1.822 179.312 177.584 -0.158 0.000 1.181 48 A CA 1.160 53.138 52.037 -0.099 0.000 0.623 48 A CB -0.973 17.956 19.000 -0.118 0.000 0.818 48 A HN 0.686 nan 8.150 nan 0.000 0.443 49 W N 0.422 121.642 121.300 -0.134 0.000 2.388 49 W HA -0.114 4.543 4.660 -0.005 0.000 0.294 49 W C 1.839 178.310 176.519 -0.079 0.000 1.212 49 W CA 0.893 58.158 57.345 -0.133 0.000 1.271 49 W CB -0.055 29.265 29.460 -0.235 0.000 1.126 49 W HN 0.335 nan 8.180 nan 0.000 0.535 50 D N -0.011 120.483 120.400 0.158 0.000 2.104 50 D HA -0.206 4.430 4.640 -0.006 0.000 0.194 50 D C 2.192 178.536 176.300 0.073 0.000 0.994 50 D CA 1.996 56.054 54.000 0.097 0.000 0.830 50 D CB -0.976 39.858 40.800 0.056 0.000 0.959 50 D HN 0.126 nan 8.370 nan 0.000 0.452 51 A N 0.659 123.498 122.820 0.032 0.000 1.877 51 A HA -0.132 4.185 4.320 -0.006 0.000 0.216 51 A C 2.426 180.013 177.584 0.006 0.000 1.186 51 A CA 0.987 53.024 52.037 0.001 0.000 0.620 51 A CB -0.761 18.212 19.000 -0.044 0.000 0.822 51 A HN 0.197 nan 8.150 nan 0.000 0.443 52 I N 0.179 120.743 120.570 -0.011 0.000 2.226 52 I HA -0.278 3.889 4.170 -0.006 0.000 0.245 52 I C 2.116 178.296 176.117 0.105 0.000 1.100 52 I CA 1.248 62.549 61.300 0.002 0.000 1.374 52 I CB -0.492 37.435 38.000 -0.122 0.000 1.057 52 I HN 0.318 nan 8.210 nan 0.000 0.413 53 N N 0.659 119.461 118.700 0.170 0.000 2.166 53 N HA -0.145 4.592 4.740 -0.006 0.000 0.186 53 N C 1.041 176.624 175.510 0.122 0.000 1.019 53 N CA 0.705 53.854 53.050 0.165 0.000 0.856 53 N CB -0.261 38.323 38.487 0.162 0.000 0.993 53 N HN 0.491 nan 8.380 nan 0.000 0.426 57 Q N 1.349 121.208 119.800 0.098 0.000 2.046 57 Q HA 0.063 4.399 4.340 -0.006 0.000 0.200 57 Q C 1.562 177.588 176.000 0.043 0.000 0.975 57 Q CA 1.170 57.007 55.803 0.057 0.000 0.836 57 Q CB 0.037 28.810 28.738 0.058 0.000 0.896 57 Q HN 0.386 nan 8.270 nan 0.000 0.428 58 L N 0.918 122.189 121.223 0.080 0.000 2.156 58 L HA -0.102 4.234 4.340 -0.006 0.000 0.208 58 L C 2.728 179.549 176.870 -0.082 0.000 1.095 58 L CA 1.248 56.102 54.840 0.023 0.000 0.770 58 L CB -0.318 41.795 42.059 0.090 0.000 0.914 58 L HN 0.299 nan 8.230 nan 0.000 0.439 59 S N -1.003 114.658 115.700 -0.065 0.000 2.425 59 S HA -0.107 4.360 4.470 -0.006 0.000 0.225 59 S C 0.851 175.435 174.600 -0.027 0.000 1.024 59 S CA 0.467 58.594 58.200 -0.122 0.000 0.951 59 S CB -0.014 63.186 63.200 0.000 0.000 0.796 59 S HN 0.505 nan 8.310 nan 0.000 0.498 60 E N -0.169 119.992 120.200 -0.065 0.000 2.957 60 E HA -0.181 4.165 4.350 -0.006 0.000 0.287 60 E C -0.638 175.736 176.600 -0.377 0.000 0.976 60 E CA 0.748 57.047 56.400 -0.169 0.000 0.907 60 E CB -2.036 27.558 29.700 -0.177 0.000 1.456 60 E HN 0.788 nan 8.360 nan 0.000 0.421 61 H N -1.065 117.850 119.070 -0.258 0.000 2.908 61 H HA 0.544 5.097 4.556 -0.006 0.000 0.350 61 H C -0.150 175.073 175.328 -0.174 0.000 1.217 61 H CA -0.820 55.020 56.048 -0.346 0.000 1.168 61 H CB 0.951 30.158 29.762 -0.926 0.000 1.891 61 H HN -0.094 nan 8.280 nan 0.000 0.566 62 I N 2.427 123.016 120.570 0.033 0.000 2.354 62 I HA 0.060 4.227 4.170 -0.006 0.000 0.292 62 I C 0.677 176.867 176.117 0.123 0.000 0.989 62 I CA -0.139 61.205 61.300 0.073 0.000 1.188 62 I CB 1.361 39.401 38.000 0.065 0.000 1.342 62 I HN 0.575 nan 8.210 nan 0.000 0.457 63 L N 5.329 126.634 121.223 0.137 0.000 2.408 63 L HA 0.260 4.597 4.340 -0.006 0.000 0.215 63 L C 0.333 177.256 176.870 0.089 0.000 1.081 63 L CA 0.827 55.764 54.840 0.162 0.000 0.840 63 L CB 0.247 42.395 42.059 0.148 0.000 1.002 63 L HN 0.269 nan 8.230 nan 0.000 0.468 64 V N -0.044 119.904 119.914 0.058 0.000 2.656 64 V HA 0.394 4.510 4.120 -0.006 0.000 0.307 64 V C -0.531 175.594 176.094 0.052 0.000 1.051 64 V CA -0.735 61.578 62.300 0.023 0.000 0.893 64 V CB 2.798 34.591 31.823 -0.050 0.000 0.999 64 V HN 0.107 nan 8.190 nan 0.000 0.426 65 E N 1.511 121.740 120.200 0.049 0.000 2.378 65 E HA 0.812 5.159 4.350 -0.006 0.000 0.265 65 E C 0.033 176.669 176.600 0.061 0.000 0.932 65 E CA -0.710 55.728 56.400 0.063 0.000 0.795 65 E CB 1.963 31.696 29.700 0.055 0.000 1.296 65 E HN 0.776 nan 8.360 nan 0.000 0.438 77 V N -0.818 119.103 119.914 0.011 0.000 3.007 77 V HA 0.811 4.928 4.120 -0.006 0.000 0.311 77 V C -0.293 175.807 176.094 0.009 0.000 1.120 77 V CA -1.067 61.237 62.300 0.008 0.000 0.980 77 V CB 1.519 33.352 31.823 0.015 0.000 1.033 77 V HN 0.956 nan 8.190 nan 0.000 0.429 78 L N 2.589 123.814 121.223 0.004 0.000 2.417 78 L HA 0.486 4.823 4.340 -0.006 0.000 0.268 78 L C 1.268 178.161 176.870 0.037 0.000 1.158 78 L CA -0.025 54.824 54.840 0.014 0.000 0.819 78 L CB 1.302 43.361 42.059 -0.000 0.000 1.112 78 L HN 1.048 nan 8.230 nan 0.000 0.458 79 T N -1.254 113.339 114.554 0.065 0.000 2.732 79 T HA 0.117 4.463 4.350 -0.006 0.000 0.287 79 T C 1.051 175.803 174.700 0.086 0.000 0.993 79 T CA -0.454 61.698 62.100 0.087 0.000 0.966 79 T CB 0.939 69.885 68.868 0.130 0.000 1.047 79 T HN 0.661 nan 8.240 nan 0.000 0.527 80 R N -0.867 119.690 120.500 0.095 0.000 2.092 80 R HA -0.107 4.229 4.340 -0.006 0.000 0.231 80 R C 2.229 178.579 176.300 0.084 0.000 1.119 80 R CA 1.161 57.305 56.100 0.074 0.000 0.970 80 R CB -0.676 29.668 30.300 0.072 0.000 0.864 80 R HN 0.800 nan 8.270 nan 0.000 0.440 81 Y N 0.221 120.527 120.300 0.009 0.000 2.145 81 Y HA -0.081 4.466 4.550 -0.005 0.000 0.286 81 Y C 2.118 178.014 175.900 -0.006 0.000 1.145 81 Y CA 1.962 60.044 58.100 -0.029 0.000 1.148 81 Y CB -0.621 37.797 38.460 -0.070 0.000 0.981 81 Y HN 0.175 nan 8.280 nan 0.000 0.507 82 G N -0.455 108.454 108.800 0.181 0.000 2.418 82 G HA2 -0.275 3.681 3.960 -0.006 0.000 0.217 82 G HA3 -0.275 3.681 3.960 -0.006 0.000 0.217 82 G C 1.410 176.292 174.900 -0.031 0.000 1.158 82 G CA 0.988 46.130 45.100 0.069 0.000 0.771 82 G HN 0.502 nan 8.290 nan 0.000 0.545 83 Q N -0.281 119.507 119.800 -0.019 0.000 2.124 83 Q HA -0.008 4.328 4.340 -0.006 0.000 0.202 83 Q C 2.762 178.725 176.000 -0.062 0.000 0.977 83 Q CA 0.922 56.704 55.803 -0.035 0.000 0.850 83 Q CB -0.100 28.628 28.738 -0.016 0.000 0.901 83 Q HN 0.388 nan 8.270 nan 0.000 0.429 84 R N 0.003 120.444 120.500 -0.098 0.000 2.148 84 R HA -0.075 4.261 4.340 -0.006 0.000 0.223 84 R C 2.171 178.378 176.300 -0.154 0.000 1.088 84 R CA 0.561 56.584 56.100 -0.128 0.000 0.985 84 R CB -0.159 30.051 30.300 -0.150 0.000 0.880 84 R HN 0.172 nan 8.270 nan 0.000 0.451 85 L N 0.981 122.080 121.223 -0.206 0.000 2.093 85 L HA -0.070 4.266 4.340 -0.006 0.000 0.208 85 L C 1.840 178.720 176.870 0.016 0.000 1.085 85 L CA 1.572 56.342 54.840 -0.116 0.000 0.755 85 L CB -0.136 41.841 42.059 -0.136 0.000 0.904 85 L HN 0.081 nan 8.230 nan 0.000 0.435 86 I N -0.717 119.832 120.570 -0.034 0.000 2.226 86 I HA -0.328 3.838 4.170 -0.006 0.000 0.245 86 I C 2.496 178.636 176.117 0.038 0.000 1.100 86 I CA 1.386 62.677 61.300 -0.014 0.000 1.374 86 I CB -0.439 37.525 38.000 -0.060 0.000 1.057 86 I HN 0.415 nan 8.210 nan 0.000 0.413 87 Q N 0.186 119.986 119.800 0.000 0.000 2.124 87 Q HA -0.219 4.117 4.340 -0.006 0.000 0.202 87 Q C 2.280 178.288 176.000 0.013 0.000 0.977 87 Q CA 1.248 57.052 55.803 0.001 0.000 0.850 87 Q CB -0.227 28.496 28.738 -0.024 0.000 0.901 87 Q HN 0.412 nan 8.270 nan 0.000 0.429 88 L N -0.277 120.957 121.223 0.018 0.000 2.046 88 L HA -0.189 4.148 4.340 -0.006 0.000 0.208 88 L C 1.700 178.558 176.870 -0.019 0.000 1.077 88 L CA 1.930 56.766 54.840 -0.008 0.000 0.747 88 L CB -1.199 40.852 42.059 -0.014 0.000 0.896 88 L HN 0.189 nan 8.230 nan 0.000 0.432 89 Y N 0.873 121.146 120.300 -0.045 0.000 2.224 89 Y HA -0.185 4.361 4.550 -0.006 0.000 0.289 89 Y C 2.519 178.402 175.900 -0.029 0.000 1.146 89 Y CA 1.804 59.883 58.100 -0.036 0.000 1.182 89 Y CB -0.449 37.985 38.460 -0.044 0.000 0.983 89 Y HN 0.292 nan 8.280 nan 0.000 0.524 90 D N -0.431 120.028 120.400 0.099 0.000 2.219 90 D HA -0.140 4.496 4.640 -0.006 0.000 0.205 90 D C 2.180 178.487 176.300 0.011 0.000 0.970 90 D CA 0.682 54.709 54.000 0.045 0.000 0.851 90 D CB -0.453 40.363 40.800 0.026 0.000 0.943 90 D HN 0.259 nan 8.370 nan 0.000 0.488 91 L N 0.611 121.829 121.223 -0.009 0.000 2.012 91 L HA -0.140 4.197 4.340 -0.006 0.000 0.210 91 L C 2.067 178.917 176.870 -0.034 0.000 1.073 91 L CA 1.366 56.190 54.840 -0.025 0.000 0.748 91 L CB -0.651 41.384 42.059 -0.039 0.000 0.891 91 L HN 0.013 nan 8.230 nan 0.000 0.431 92 L N -0.165 121.023 121.223 -0.058 0.000 2.083 92 L HA -0.046 4.291 4.340 -0.006 0.000 0.209 92 L C 2.459 179.316 176.870 -0.021 0.000 1.083 92 L CA 1.993 56.793 54.840 -0.066 0.000 0.752 92 L CB -1.041 40.939 42.059 -0.132 0.000 0.899 92 L HN 0.295 nan 8.230 nan 0.000 0.433 93 A N -1.308 121.515 122.820 0.005 0.000 1.930 93 A HA -0.188 4.128 4.320 -0.006 0.000 0.217 93 A C 2.161 179.761 177.584 0.028 0.000 1.175 93 A CA 1.452 53.509 52.037 0.032 0.000 0.627 93 A CB -0.457 18.569 19.000 0.043 0.000 0.815 93 A HN 0.615 nan 8.150 nan 0.000 0.443 94 Q N -0.926 118.882 119.800 0.014 0.000 2.119 94 Q HA -0.028 4.309 4.340 -0.006 0.000 0.201 94 Q C 1.922 177.929 176.000 0.013 0.000 0.972 94 Q CA 1.269 57.080 55.803 0.012 0.000 0.847 94 Q CB -0.137 28.603 28.738 0.003 0.000 0.903 94 Q HN 0.785 nan 8.270 nan 0.000 0.433 95 I N 1.192 121.762 120.570 0.000 0.000 3.603 95 I HA -0.156 4.011 4.170 -0.006 0.000 0.297 95 I C 2.420 178.535 176.117 -0.004 0.000 1.269 95 I CA 0.209 61.505 61.300 -0.007 0.000 1.361 95 I CB 0.029 38.011 38.000 -0.029 0.000 1.063 95 I HN 0.222 nan 8.210 nan 0.000 0.448 96 Q N 0.393 120.205 119.800 0.021 0.000 2.061 96 Q HA -0.324 4.012 4.340 -0.006 0.000 0.204 96 Q C 1.954 178.054 176.000 0.168 0.000 0.984 96 Q CA 1.820 57.655 55.803 0.053 0.000 0.846 96 Q CB -0.518 28.301 28.738 0.136 0.000 0.902 96 Q HN 0.407 nan 8.270 nan 0.000 0.421 97 Q N 1.118 121.022 119.800 0.172 0.000 2.079 97 Q HA -0.091 4.245 4.340 -0.006 0.000 0.200 97 Q C 1.755 177.842 176.000 0.144 0.000 0.974 97 Q CA 1.979 57.902 55.803 0.199 0.000 0.840 97 Q CB 0.081 28.886 28.738 0.112 0.000 0.898 97 Q HN 0.477 nan 8.270 nan 0.000 0.430 98 K N -0.516 119.929 120.400 0.076 0.000 2.097 98 K HA -0.086 4.230 4.320 -0.006 0.000 0.206 98 K C 1.985 178.599 176.600 0.024 0.000 1.049 98 K CA 1.195 57.511 56.287 0.048 0.000 0.933 98 K CB -0.244 32.274 32.500 0.031 0.000 0.717 98 K HN 0.274 nan 8.250 nan 0.000 0.442 99 A N 0.577 123.379 122.820 -0.030 0.000 1.898 99 A HA -0.087 4.230 4.320 -0.006 0.000 0.216 99 A C 1.934 179.438 177.584 -0.132 0.000 1.181 99 A CA 1.073 53.035 52.037 -0.126 0.000 0.620 99 A CB -0.682 18.172 19.000 -0.244 0.000 0.819 99 A HN 0.214 nan 8.150 nan 0.000 0.442 100 F N 0.559 120.509 119.950 0.001 0.000 2.216 100 F HA -0.163 4.361 4.527 -0.005 0.000 0.300 100 F C 1.985 177.786 175.800 0.002 0.000 1.085 100 F CA 1.294 59.295 58.000 0.001 0.000 1.326 100 F CB -0.103 38.897 39.000 0.000 0.000 1.027 100 F HN 0.196 nan 8.300 nan 0.000 0.497 101 D N -0.153 120.350 120.400 0.172 0.000 2.144 101 D HA -0.120 4.516 4.640 -0.006 0.000 0.200 101 D C 2.480 178.818 176.300 0.064 0.000 0.978 101 D CA 0.977 55.036 54.000 0.098 0.000 0.833 101 D CB -0.523 40.320 40.800 0.071 0.000 0.961 101 D HN 0.087 nan 8.370 nan 0.000 0.470 102 V N 1.085 121.026 119.914 0.045 0.000 2.358 102 V HA -0.197 3.920 4.120 -0.006 0.000 0.246 102 V C 2.434 178.542 176.094 0.025 0.000 1.047 102 V CA 0.991 63.307 62.300 0.027 0.000 1.035 102 V CB -0.404 31.425 31.823 0.009 0.000 0.658 102 V HN 0.143 nan 8.190 nan 0.000 0.452 103 L N 1.292 122.530 121.223 0.026 0.000 2.046 103 L HA -0.134 4.202 4.340 -0.006 0.000 0.208 103 L C 2.474 179.375 176.870 0.052 0.000 1.077 103 L CA 2.533 57.393 54.840 0.033 0.000 0.747 103 L CB -0.665 41.423 42.059 0.047 0.000 0.896 103 L HN 0.486 nan 8.230 nan 0.000 0.432 104 S N -2.046 113.697 115.700 0.071 0.000 2.603 104 S HA -0.021 4.445 4.470 -0.006 0.000 0.220 104 S C 0.874 175.494 174.600 0.035 0.000 0.967 104 S CA 0.006 58.241 58.200 0.058 0.000 0.920 104 S CB -0.735 62.506 63.200 0.067 0.000 0.773 104 S HN 0.488 nan 8.310 nan 0.000 0.529 105 D N 2.407 122.824 120.400 0.030 0.000 2.435 105 D HA 0.167 4.804 4.640 -0.006 0.000 0.230 105 D C 0.032 176.341 176.300 0.014 0.000 1.215 105 D CA -0.173 53.838 54.000 0.018 0.000 0.947 105 D CB 0.324 41.136 40.800 0.019 0.000 1.048 105 D HN 0.068 nan 8.370 nan 0.000 0.512 106 D N 1.738 122.144 120.400 0.011 0.000 2.264 106 D HA -0.112 4.525 4.640 -0.006 0.000 0.208 106 D C 0.757 177.060 176.300 0.006 0.000 0.966 106 D CA 0.706 54.711 54.000 0.009 0.000 0.864 106 D CB 0.345 41.149 40.800 0.007 0.000 0.933 106 D HN 0.465 nan 8.370 nan 0.000 0.499 107 D N 0.079 120.481 120.400 0.003 0.000 2.349 107 D HA 0.107 4.744 4.640 -0.006 0.000 0.215 107 D C 0.646 176.949 176.300 0.005 0.000 1.016 107 D CA 0.090 54.091 54.000 0.001 0.000 0.870 107 D CB 0.132 40.929 40.800 -0.005 0.000 0.917 107 D HN 0.047 nan 8.370 nan 0.000 0.524 108 A N 0.627 123.452 122.820 0.010 0.000 2.351 108 A HA 0.386 4.702 4.320 -0.006 0.000 0.257 108 A C 0.575 178.166 177.584 0.012 0.000 1.087 108 A CA -0.415 51.632 52.037 0.017 0.000 0.798 108 A CB 0.408 19.422 19.000 0.024 0.000 1.033 108 A HN 0.117 nan 8.150 nan 0.000 0.488 109 L N 1.153 122.383 121.223 0.012 0.000 2.468 109 L HA 0.188 4.525 4.340 -0.006 0.000 0.253 109 L C -1.694 175.178 176.870 0.004 0.000 1.237 109 L CA -1.394 53.449 54.840 0.006 0.000 0.823 109 L CB -0.403 41.657 42.059 0.002 0.000 1.124 109 L HN 0.487 nan 8.230 nan 0.000 0.504 110 P HA 0.028 nan 4.420 nan 0.000 0.266 110 P C -0.645 176.653 177.300 -0.003 0.000 1.195 110 P CA -0.393 62.706 63.100 -0.001 0.000 0.768 110 P CB 0.383 32.082 31.700 -0.003 0.000 0.838 111 L N 3.378 124.599 121.223 -0.004 0.000 2.477 111 L HA 0.104 4.441 4.340 -0.006 0.000 0.272 111 L C 1.109 177.973 176.870 -0.011 0.000 1.157 111 L CA 0.759 55.595 54.840 -0.007 0.000 0.889 111 L CB -0.751 41.302 42.059 -0.010 0.000 1.158 111 L HN 0.430 nan 8.230 nan 0.000 0.473 112 N N 1.968 120.661 118.700 -0.013 0.000 2.517 112 N HA 0.023 4.760 4.740 -0.006 0.000 0.202 112 N C -0.180 175.320 175.510 -0.017 0.000 1.042 112 N CA 0.200 53.241 53.050 -0.015 0.000 0.952 112 N CB 0.374 38.851 38.487 -0.016 0.000 1.211 112 N HN 0.576 nan 8.380 nan 0.000 0.458 113 S N 0.232 115.922 115.700 -0.018 0.000 2.502 113 S HA 0.292 4.759 4.470 -0.006 0.000 0.304 113 S C 0.424 175.012 174.600 -0.020 0.000 1.097 113 S CA -0.730 57.459 58.200 -0.019 0.000 1.045 113 S CB 1.650 64.839 63.200 -0.018 0.000 1.019 113 S HN 0.324 nan 8.310 nan 0.000 0.481 114 L N 5.847 127.056 121.223 -0.024 0.000 2.109 114 L HA 0.269 4.605 4.340 -0.006 0.000 0.207 114 L C 1.740 178.598 176.870 -0.020 0.000 1.086 114 L CA 1.626 56.451 54.840 -0.026 0.000 0.760 114 L CB -0.615 41.420 42.059 -0.040 0.000 0.910 114 L HN 0.858 nan 8.230 nan 0.000 0.437 115 L N -0.688 120.523 121.223 -0.020 0.000 2.141 115 L HA -0.113 4.223 4.340 -0.006 0.000 0.209 115 L C 2.629 179.493 176.870 -0.011 0.000 1.094 115 L CA 0.945 55.776 54.840 -0.015 0.000 0.763 115 L CB -0.829 41.220 42.059 -0.016 0.000 0.908 115 L HN 0.372 nan 8.230 nan 0.000 0.437 116 A N 0.195 123.006 122.820 -0.015 0.000 1.877 116 A HA -0.165 4.151 4.320 -0.006 0.000 0.216 116 A C 2.562 180.132 177.584 -0.023 0.000 1.186 116 A CA 1.667 53.691 52.037 -0.021 0.000 0.620 116 A CB -0.695 18.289 19.000 -0.027 0.000 0.822 116 A HN 0.379 nan 8.150 nan 0.000 0.443 117 A N 0.835 123.649 122.820 -0.009 0.000 1.865 117 A HA -0.164 4.152 4.320 -0.006 0.000 0.217 117 A C 2.121 179.733 177.584 0.046 0.000 1.191 117 A CA 1.785 53.833 52.037 0.018 0.000 0.623 117 A CB -0.929 18.084 19.000 0.022 0.000 0.826 117 A HN 1.046 nan 8.150 nan 0.000 0.444 118 I N -3.608 116.980 120.570 0.031 0.000 2.830 118 I HA -0.027 4.139 4.170 -0.006 0.000 0.263 118 I C 1.767 177.912 176.117 0.047 0.000 1.230 118 I CA 1.684 63.010 61.300 0.043 0.000 1.480 118 I CB -0.091 37.922 38.000 0.022 0.000 1.095 118 I HN 0.088 nan 8.210 nan 0.000 0.455 119 S N 0.389 116.104 115.700 0.025 0.000 2.475 119 S HA 0.135 4.601 4.470 -0.006 0.000 0.224 119 S C 1.907 176.508 174.600 0.002 0.000 1.042 119 S CA -0.253 57.957 58.200 0.018 0.000 0.935 119 S CB -0.184 63.017 63.200 0.002 0.000 0.801 119 S HN 0.348 nan 8.310 nan 0.000 0.509 120 R N 1.054 121.520 120.500 -0.055 0.000 2.133 120 R HA -0.105 4.232 4.340 -0.006 0.000 0.245 120 R C 1.337 177.456 176.300 -0.303 0.000 1.137 120 R CA 1.844 57.799 56.100 -0.242 0.000 0.947 120 R CB -0.734 29.279 30.300 -0.478 0.000 0.865 120 R HN 0.475 nan 8.270 nan 0.000 0.437 121 F N -1.201 118.796 119.950 0.078 0.000 2.714 121 F HA 0.104 4.630 4.527 -0.002 0.000 0.294 121 F C 2.583 178.420 175.800 0.062 0.000 1.120 121 F CA 0.426 58.478 58.000 0.086 0.000 1.398 121 F CB -0.068 38.967 39.000 0.058 0.000 1.120 121 F HN 0.019 nan 8.300 nan 0.000 0.589 122 S N 0.062 115.866 115.700 0.173 0.000 2.406 122 S HA 0.018 4.484 4.470 -0.006 0.000 0.224 122 S C 0.744 175.378 174.600 0.058 0.000 1.030 122 S CA -0.038 58.224 58.200 0.104 0.000 0.958 122 S CB -0.311 62.938 63.200 0.081 0.000 0.811 122 S HN 0.059 nan 8.310 nan 0.000 0.489 123 L N 3.422 124.668 121.223 0.039 0.000 2.534 123 L HA 0.285 4.622 4.340 -0.006 0.000 0.271 123 L C -0.337 176.528 176.870 -0.008 0.000 1.178 123 L CA 0.777 55.623 54.840 0.010 0.000 0.907 123 L CB 0.439 42.500 42.059 0.003 0.000 1.164 123 L HN 0.309 nan 8.230 nan 0.000 0.482 124 Q N 2.844 122.629 119.800 -0.025 0.000 2.423 124 Q HA 0.632 4.969 4.340 -0.006 0.000 0.278 124 Q C -0.451 175.507 176.000 -0.070 0.000 1.097 124 Q CA -0.526 55.247 55.803 -0.050 0.000 0.809 124 Q CB 2.273 30.992 28.738 -0.032 0.000 1.391 124 Q HN 0.744 nan 8.270 nan 0.000 0.428 125 T N -3.209 111.282 114.554 -0.104 0.000 2.907 125 T HA 0.405 4.751 4.350 -0.006 0.000 0.290 125 T C 0.820 175.442 174.700 -0.131 0.000 1.066 125 T CA -0.183 61.849 62.100 -0.114 0.000 1.012 125 T CB 1.165 69.949 68.868 -0.141 0.000 1.184 125 T HN 0.490 nan 8.240 nan 0.000 0.522 126 S N -0.159 115.462 115.700 -0.132 0.000 2.562 126 S HA 0.334 4.800 4.470 -0.006 0.000 0.221 126 S C 1.072 175.547 174.600 -0.209 0.000 0.975 126 S CA -0.173 57.939 58.200 -0.147 0.000 0.918 126 S CB -0.760 62.367 63.200 -0.123 0.000 0.772 126 S HN 1.159 nan 8.310 nan 0.000 0.531 127 A N 2.190 124.858 122.820 -0.253 0.000 2.450 127 A HA 0.450 4.767 4.320 -0.006 0.000 0.255 127 A C 1.292 178.676 177.584 -0.334 0.000 1.096 127 A CA -0.656 51.171 52.037 -0.351 0.000 0.778 127 A CB 0.284 19.045 19.000 -0.399 0.000 1.031 127 A HN 0.297 nan 8.150 nan 0.000 0.494 128 R N 1.409 121.707 120.500 -0.337 0.000 2.237 128 R HA -0.026 4.310 4.340 -0.006 0.000 0.219 128 R C -0.474 175.622 176.300 -0.339 0.000 1.080 128 R CA 0.624 56.558 56.100 -0.276 0.000 0.995 128 R CB -0.143 30.025 30.300 -0.220 0.000 0.875 128 R HN 0.693 nan 8.270 nan 0.000 0.462 129 N N 1.671 120.054 118.700 -0.528 0.000 2.511 129 N HA 0.073 4.810 4.740 -0.006 0.000 0.249 129 N C -0.938 173.934 175.510 -1.063 0.000 0.971 129 N CA -0.050 52.467 53.050 -0.889 0.000 0.938 129 N CB 1.874 39.662 38.487 -1.165 0.000 1.131 129 N HN 0.075 nan 8.380 nan 0.000 0.505 130 Q N 3.114 122.361 119.800 -0.921 0.000 2.394 130 Q HA 0.288 4.624 4.340 -0.006 0.000 0.261 130 Q C -1.489 174.198 176.000 -0.522 0.000 1.023 130 Q CA -0.678 54.730 55.803 -0.660 0.000 0.720 130 Q CB 1.294 29.783 28.738 -0.415 0.000 1.241 130 Q HN 0.427 nan 8.270 nan 0.000 0.483 131 W N 3.469 124.617 121.300 -0.252 0.000 2.761 131 W HA 0.464 5.120 4.660 -0.007 0.000 0.340 131 W C -0.621 175.737 176.519 -0.268 0.000 1.072 131 W CA -1.117 56.101 57.345 -0.212 0.000 1.215 131 W CB 0.804 30.221 29.460 -0.071 0.000 1.420 131 W HN 0.502 nan 8.180 nan 0.000 0.519 132 F N 0.861 120.947 119.950 0.226 0.000 2.397 132 F HA 0.705 5.228 4.527 -0.006 0.000 0.331 132 F C 1.058 176.929 175.800 0.118 0.000 1.090 132 F CA 0.006 58.077 58.000 0.118 0.000 1.065 132 F CB 1.741 40.777 39.000 0.060 0.000 1.184 132 F HN 0.331 nan 8.300 nan 0.000 0.499 133 G N 0.228 109.222 108.800 0.324 0.000 2.682 133 G HA2 0.613 4.569 3.960 -0.006 0.000 0.303 133 G HA3 0.613 4.569 3.960 -0.006 0.000 0.303 133 G C -1.609 173.376 174.900 0.140 0.000 1.341 133 G CA -0.772 44.444 45.100 0.193 0.000 0.784 133 G HN 0.637 nan 8.290 nan 0.000 0.497 134 T N -1.716 112.896 114.554 0.097 0.000 2.909 134 T HA 0.624 4.970 4.350 -0.006 0.000 0.299 134 T C -0.418 174.319 174.700 0.062 0.000 1.073 134 T CA -0.733 61.407 62.100 0.067 0.000 0.999 134 T CB 1.747 70.641 68.868 0.042 0.000 1.098 134 T HN 0.486 nan 8.240 nan 0.000 0.477 135 I N 3.716 124.316 120.570 0.051 0.000 2.556 135 I HA 0.263 4.429 4.170 -0.006 0.000 0.284 135 I C 1.498 177.635 176.117 0.033 0.000 1.114 135 I CA 0.076 61.403 61.300 0.044 0.000 1.418 135 I CB 0.809 38.828 38.000 0.032 0.000 1.394 135 I HN 1.103 nan 8.210 nan 0.000 0.552 136 T N 3.208 117.783 114.554 0.035 0.000 2.688 136 T HA 0.901 5.247 4.350 -0.006 0.000 0.249 136 T C -0.212 174.500 174.700 0.019 0.000 0.944 136 T CA -0.442 61.674 62.100 0.027 0.000 1.058 136 T CB 1.924 70.811 68.868 0.032 0.000 1.673 136 T HN 0.693 nan 8.240 nan 0.000 0.565 146 H N -1.522 117.558 119.070 0.016 0.000 2.902 146 H HA 0.638 5.191 4.556 -0.006 0.000 0.297 146 H C -0.774 174.570 175.328 0.026 0.000 1.406 146 H CA -0.076 55.986 56.048 0.024 0.000 1.134 146 H CB 1.021 30.798 29.762 0.026 0.000 1.833 146 H HN 0.041 nan 8.280 nan 0.000 0.527 147 V N -1.242 118.693 119.914 0.035 0.000 3.040 147 V HA 0.546 4.662 4.120 -0.006 0.000 0.312 147 V C -0.868 175.325 176.094 0.165 0.000 1.115 147 V CA -0.932 61.369 62.300 0.001 0.000 0.998 147 V CB 2.099 33.933 31.823 0.018 0.000 1.042 147 V HN 0.720 nan 8.190 nan 0.000 0.433 148 D N 1.433 121.902 120.400 0.116 0.000 2.168 148 D HA 0.704 5.341 4.640 -0.006 0.000 0.246 148 D C -0.682 175.675 176.300 0.095 0.000 1.050 148 D CA -0.054 54.023 54.000 0.128 0.000 0.857 148 D CB 2.082 42.946 40.800 0.106 0.000 1.169 148 D HN 0.550 nan 8.370 nan 0.000 0.453 149 V N 2.456 122.433 119.914 0.106 0.000 2.604 149 V HA 0.329 4.446 4.120 -0.006 0.000 0.305 149 V C -0.540 175.606 176.094 0.087 0.000 1.043 149 V CA -0.890 61.471 62.300 0.102 0.000 0.888 149 V CB 2.161 34.063 31.823 0.131 0.000 0.995 149 V HN 0.313 nan 8.190 nan 0.000 0.429 150 L N 5.431 126.698 121.223 0.072 0.000 2.280 150 L HA 0.535 4.871 4.340 -0.006 0.000 0.287 150 L C -0.129 176.776 176.870 0.059 0.000 1.023 150 L CA 0.193 55.065 54.840 0.053 0.000 0.819 150 L CB 0.965 43.048 42.059 0.040 0.000 1.212 150 L HN 0.504 nan 8.230 nan 0.000 0.420 151 L N 3.979 125.224 121.223 0.037 0.000 2.479 151 L HA 0.137 4.473 4.340 -0.006 0.000 0.270 151 L C 1.733 178.631 176.870 0.046 0.000 1.236 151 L CA 0.233 55.095 54.840 0.036 0.000 0.823 151 L CB 0.327 42.343 42.059 -0.072 0.000 1.098 151 L HN 0.844 nan 8.230 nan 0.000 0.500 152 A N 0.950 123.820 122.820 0.083 0.000 2.076 152 A HA -0.200 4.117 4.320 -0.006 0.000 0.220 152 A C 1.560 179.168 177.584 0.041 0.000 1.160 152 A CA 1.601 53.687 52.037 0.082 0.000 0.653 152 A CB -0.777 18.305 19.000 0.138 0.000 0.801 152 A HN 0.952 nan 8.150 nan 0.000 0.455 153 D N -1.951 118.455 120.400 0.011 0.000 2.378 153 D HA 0.202 4.839 4.640 -0.006 0.000 0.222 153 D C 1.309 177.608 176.300 -0.002 0.000 0.980 153 D CA 1.044 55.042 54.000 -0.004 0.000 0.907 153 D CB -0.688 40.091 40.800 -0.034 0.000 0.899 153 D HN 0.750 nan 8.370 nan 0.000 0.527 154 G N -0.735 108.067 108.800 0.004 0.000 2.184 154 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.264 154 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.264 154 G C 1.165 176.064 174.900 -0.001 0.000 0.975 154 G CA 1.210 46.313 45.100 0.006 0.000 0.642 154 G HN 0.868 nan 8.290 nan 0.000 0.536 155 K N -0.747 119.646 120.400 -0.012 0.000 2.353 155 K HA 0.625 4.941 4.320 -0.006 0.000 0.206 155 K C 1.597 178.184 176.600 -0.021 0.000 1.191 155 K CA 1.802 58.080 56.287 -0.014 0.000 0.897 155 K CB -0.622 31.866 32.500 -0.019 0.000 1.283 155 K HN 1.614 nan 8.250 nan 0.000 0.477 156 T N 1.659 116.187 114.554 -0.042 0.000 2.784 156 T HA 0.249 4.595 4.350 -0.006 0.000 0.291 156 T C 0.116 174.803 174.700 -0.022 0.000 0.942 156 T CA -0.376 61.694 62.100 -0.050 0.000 1.161 156 T CB -0.080 68.725 68.868 -0.105 0.000 0.885 156 T HN 0.412 nan 8.240 nan 0.000 0.534 157 R N 4.295 124.795 120.500 -0.001 0.000 2.428 157 R HA 0.657 4.993 4.340 -0.006 0.000 0.294 157 R C -0.891 175.436 176.300 0.045 0.000 1.000 157 R CA -0.802 55.314 56.100 0.026 0.000 0.960 157 R CB 0.666 30.979 30.300 0.022 0.000 1.076 157 R HN 0.718 nan 8.270 nan 0.000 0.475 158 L N 2.952 124.227 121.223 0.087 0.000 2.354 158 L HA 0.511 4.848 4.340 -0.006 0.000 0.264 158 L C -0.677 176.266 176.870 0.121 0.000 1.008 158 L CA -0.996 53.922 54.840 0.131 0.000 0.819 158 L CB 2.238 44.446 42.059 0.249 0.000 1.339 158 L HN 0.588 nan 8.230 nan 0.000 0.420 159 K N 1.808 122.269 120.400 0.101 0.000 2.274 159 K HA 0.660 4.977 4.320 -0.006 0.000 0.262 159 K C -1.730 174.956 176.600 0.142 0.000 0.961 159 K CA -0.465 55.884 56.287 0.103 0.000 0.833 159 K CB 1.906 34.396 32.500 -0.017 0.000 1.102 159 K HN 0.387 nan 8.250 nan 0.000 0.436 160 V N 3.182 123.203 119.914 0.179 0.000 2.487 160 V HA 0.436 4.553 4.120 -0.006 0.000 0.298 160 V C -0.183 176.010 176.094 0.166 0.000 1.028 160 V CA -1.042 61.360 62.300 0.170 0.000 0.860 160 V CB 1.331 33.250 31.823 0.160 0.000 0.991 160 V HN 0.942 nan 8.190 nan 0.000 0.427 161 A N 6.111 129.008 122.820 0.128 0.000 2.409 161 A HA 0.797 5.113 4.320 -0.006 0.000 0.267 161 A C -0.506 177.130 177.584 0.086 0.000 1.127 161 A CA 0.009 52.114 52.037 0.115 0.000 0.795 161 A CB 0.109 19.150 19.000 0.068 0.000 1.061 161 A HN 0.972 nan 8.150 nan 0.000 0.502 162 I N 2.047 122.667 120.570 0.083 0.000 2.753 162 I HA 0.333 4.500 4.170 -0.006 0.000 0.291 162 I C 0.298 176.436 176.117 0.034 0.000 1.425 162 I CA -0.371 60.959 61.300 0.049 0.000 1.039 162 I CB 2.182 40.209 38.000 0.045 0.000 1.349 162 I HN 0.827 nan 8.210 nan 0.000 0.430 163 T N 3.459 118.026 114.554 0.022 0.000 2.802 163 T HA 0.395 4.741 4.350 -0.006 0.000 0.305 163 T C 1.222 175.924 174.700 0.005 0.000 1.053 163 T CA 0.126 62.234 62.100 0.014 0.000 1.058 163 T CB 1.463 70.337 68.868 0.010 0.000 0.988 163 T HN 0.738 nan 8.240 nan 0.000 0.539 164 A N 0.783 123.602 122.820 -0.001 0.000 1.933 164 A HA -0.089 4.228 4.320 -0.006 0.000 0.218 164 A C 2.395 179.977 177.584 -0.003 0.000 1.175 164 A CA 1.483 53.515 52.037 -0.008 0.000 0.628 164 A CB -1.003 17.991 19.000 -0.010 0.000 0.814 164 A HN 0.846 nan 8.150 nan 0.000 0.444 165 Q N -0.049 119.751 119.800 -0.000 0.000 2.061 165 Q HA -0.096 4.240 4.340 -0.006 0.000 0.204 165 Q C 2.340 178.341 176.000 0.003 0.000 0.984 165 Q CA 2.036 57.840 55.803 0.001 0.000 0.846 165 Q CB -0.509 28.230 28.738 0.002 0.000 0.902 165 Q HN 0.561 nan 8.270 nan 0.000 0.421 166 S N -0.209 115.494 115.700 0.005 0.000 2.428 166 S HA -0.027 4.439 4.470 -0.006 0.000 0.230 166 S C 1.846 176.451 174.600 0.008 0.000 1.014 166 S CA 0.814 59.019 58.200 0.008 0.000 0.957 166 S CB -0.444 62.762 63.200 0.011 0.000 0.784 166 S HN 0.632 nan 8.310 nan 0.000 0.499 167 G N 1.197 110.000 108.800 0.006 0.000 2.408 167 G HA2 -0.025 3.932 3.960 -0.006 0.000 0.217 167 G HA3 -0.025 3.932 3.960 -0.006 0.000 0.217 167 G C 1.498 176.399 174.900 0.003 0.000 1.150 167 G CA 0.806 45.909 45.100 0.005 0.000 0.776 167 G HN 0.548 nan 8.290 nan 0.000 0.542 168 A N 0.831 123.652 122.820 0.000 0.000 1.929 168 A HA 0.045 4.362 4.320 -0.006 0.000 0.216 168 A C 2.291 179.876 177.584 0.002 0.000 1.176 168 A CA 1.720 53.757 52.037 -0.000 0.000 0.628 168 A CB -0.408 18.591 19.000 -0.002 0.000 0.816 168 A HN 0.379 nan 8.150 nan 0.000 0.444 169 R N -0.094 120.408 120.500 0.003 0.000 2.120 169 R HA -0.013 4.323 4.340 -0.006 0.000 0.234 169 R C 1.509 177.813 176.300 0.006 0.000 1.123 169 R CA 1.434 57.537 56.100 0.004 0.000 0.975 169 R CB -0.314 29.989 30.300 0.005 0.000 0.866 169 R HN 0.484 nan 8.270 nan 0.000 0.446 170 L N -0.237 120.991 121.223 0.009 0.000 2.341 170 L HA 0.183 4.520 4.340 -0.006 0.000 0.214 170 L C 0.978 177.855 176.870 0.010 0.000 1.115 170 L CA 0.734 55.581 54.840 0.012 0.000 0.820 170 L CB -0.246 41.824 42.059 0.018 0.000 0.944 170 L HN 0.628 nan 8.230 nan 0.000 0.452 171 G N 1.546 110.351 108.800 0.007 0.000 2.291 171 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.271 171 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.271 171 G C 0.032 174.937 174.900 0.007 0.000 1.099 171 G CA -0.330 44.773 45.100 0.005 0.000 0.919 171 G HN 0.235 nan 8.290 nan 0.000 0.496 172 L N 1.174 122.401 121.223 0.008 0.000 2.462 172 L HA 0.293 4.630 4.340 -0.006 0.000 0.283 172 L C -0.025 176.848 176.870 0.004 0.000 1.166 172 L CA -0.206 54.640 54.840 0.011 0.000 0.964 172 L CB 0.024 42.091 42.059 0.012 0.000 1.294 172 L HN 0.189 nan 8.230 nan 0.000 0.449 173 D N 2.023 122.426 120.400 0.005 0.000 2.340 173 D HA 0.159 4.796 4.640 -0.006 0.000 0.243 173 D C -0.104 176.199 176.300 0.005 0.000 0.988 173 D CA -0.634 53.367 54.000 0.001 0.000 0.959 173 D CB 1.626 42.426 40.800 0.000 0.000 1.226 173 D HN 0.341 nan 8.370 nan 0.000 0.509 174 E N -0.301 119.901 120.200 0.003 0.000 2.608 174 E HA 0.123 4.469 4.350 -0.006 0.000 0.259 174 E C 0.815 177.419 176.600 0.008 0.000 0.951 174 E CA 0.702 57.105 56.400 0.006 0.000 0.945 174 E CB 0.176 29.878 29.700 0.004 0.000 0.916 174 E HN 0.713 nan 8.360 nan 0.000 0.477 175 G N 3.852 112.660 108.800 0.013 0.000 2.184 175 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.264 175 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.264 175 G C 0.365 175.272 174.900 0.011 0.000 0.975 175 G CA 0.310 45.417 45.100 0.012 0.000 0.642 175 G HN 0.470 nan 8.290 nan 0.000 0.536 176 K N 1.413 121.822 120.400 0.014 0.000 2.448 176 K HA 0.188 4.504 4.320 -0.006 0.000 0.278 176 K C 0.554 177.169 176.600 0.024 0.000 1.009 176 K CA -0.020 56.275 56.287 0.014 0.000 0.995 176 K CB 0.460 32.970 32.500 0.016 0.000 0.917 176 K HN 0.512 nan 8.250 nan 0.000 0.481 177 E N 2.188 122.396 120.200 0.014 0.000 2.338 177 E HA 0.171 4.518 4.350 -0.006 0.000 0.272 177 E C -0.560 176.081 176.600 0.067 0.000 1.029 177 E CA -0.428 55.986 56.400 0.024 0.000 0.872 177 E CB 0.902 30.578 29.700 -0.039 0.000 1.015 177 E HN 0.373 nan 8.360 nan 0.000 0.417 178 V N 1.506 121.498 119.914 0.130 0.000 3.078 178 V HA 0.564 4.681 4.120 -0.006 0.000 0.311 178 V C -1.061 175.174 176.094 0.234 0.000 1.138 178 V CA -1.215 61.172 62.300 0.146 0.000 1.007 178 V CB 1.700 33.590 31.823 0.112 0.000 1.045 178 V HN 0.500 nan 8.190 nan 0.000 0.432 179 L N 3.142 124.458 121.223 0.155 0.000 2.307 179 L HA 0.759 5.096 4.340 -0.006 0.000 0.284 179 L C -0.717 176.156 176.870 0.005 0.000 1.023 179 L CA -0.196 54.673 54.840 0.047 0.000 0.810 179 L CB 1.006 43.057 42.059 -0.013 0.000 1.231 179 L HN 0.696 nan 8.230 nan 0.000 0.423 180 I N 5.999 126.555 120.570 -0.024 0.000 2.378 180 I HA 0.431 4.597 4.170 -0.006 0.000 0.291 180 I C -0.820 175.191 176.117 -0.177 0.000 0.992 180 I CA -0.233 61.070 61.300 0.004 0.000 1.154 180 I CB 1.480 39.588 38.000 0.181 0.000 1.315 180 I HN 0.441 nan 8.210 nan 0.000 0.448 181 L N 7.136 128.262 121.223 -0.163 0.000 2.356 181 L HA 0.623 4.960 4.340 -0.006 0.000 0.277 181 L C -0.927 175.802 176.870 -0.236 0.000 0.996 181 L CA -0.549 54.135 54.840 -0.261 0.000 0.822 181 L CB 2.011 43.973 42.059 -0.162 0.000 1.256 181 L HN 0.448 nan 8.230 nan 0.000 0.413 182 L N 3.775 124.733 121.223 -0.442 0.000 2.491 182 L HA 0.426 4.762 4.340 -0.006 0.000 0.267 182 L C -0.653 175.873 176.870 -0.573 0.000 0.971 182 L CA -0.541 54.075 54.840 -0.373 0.000 0.857 182 L CB 2.153 43.883 42.059 -0.548 0.000 1.226 182 L HN 0.689 nan 8.230 nan 0.000 0.408 183 K N 1.997 121.817 120.400 -0.967 0.000 2.258 183 K HA 0.257 4.574 4.320 -0.006 0.000 0.264 183 K C 1.037 177.238 176.600 -0.664 0.000 1.007 183 K CA 0.331 55.984 56.287 -1.056 0.000 0.941 183 K CB 1.513 33.028 32.500 -1.642 0.000 0.966 183 K HN 0.731 nan 8.250 nan 0.000 0.480 184 A N 4.300 126.842 122.820 -0.463 0.000 1.917 184 A HA -0.111 4.205 4.320 -0.006 0.000 0.219 184 A C -0.707 176.759 177.584 -0.196 0.000 1.182 184 A CA 1.355 53.230 52.037 -0.269 0.000 0.633 184 A CB -1.273 17.605 19.000 -0.202 0.000 0.819 184 A HN 0.593 nan 8.150 nan 0.000 0.448 185 P HA -0.077 nan 4.420 nan 0.000 0.234 185 P C 0.402 177.781 177.300 0.131 0.000 1.167 185 P CA 0.484 63.551 63.100 -0.055 0.000 0.763 185 P CB -0.142 31.535 31.700 -0.038 0.000 0.835 186 W N -0.675 120.572 121.300 -0.087 0.000 3.256 186 W HA 0.173 4.830 4.660 -0.005 0.000 0.269 186 W C 0.082 176.558 176.519 -0.071 0.000 1.310 186 W CA -0.281 57.022 57.345 -0.070 0.000 1.673 186 W CB -0.686 28.722 29.460 -0.087 0.000 1.115 186 W HN -0.286 nan 8.180 nan 0.000 0.686 187 V N 0.761 120.722 119.914 0.079 0.000 2.394 187 V HA 0.723 4.840 4.120 -0.006 0.000 0.282 187 V C 0.754 176.779 176.094 -0.116 0.000 1.031 187 V CA -0.841 61.466 62.300 0.012 0.000 0.881 187 V CB 0.844 32.661 31.823 -0.011 0.000 0.982 187 V HN -0.027 nan 8.190 nan 0.000 0.451 188 G N 4.577 113.143 108.800 -0.390 0.000 2.437 188 G HA2 0.692 4.649 3.960 -0.006 0.000 0.319 188 G HA3 0.692 4.649 3.960 -0.006 0.000 0.319 188 G C -0.855 173.806 174.900 -0.399 0.000 1.158 188 G CA -0.512 44.194 45.100 -0.656 0.000 0.899 188 G HN 0.463 nan 8.290 nan 0.000 0.502 189 I N 0.605 121.128 120.570 -0.079 0.000 2.466 189 I HA 0.446 4.613 4.170 -0.006 0.000 0.289 189 I C -0.237 176.019 176.117 0.232 0.000 1.026 189 I CA -0.368 60.992 61.300 0.100 0.000 1.078 189 I CB 1.657 39.697 38.000 0.066 0.000 1.249 189 I HN 0.437 nan 8.210 nan 0.000 0.429 190 T N 4.984 119.703 114.554 0.275 0.000 2.912 190 T HA 0.306 4.652 4.350 -0.006 0.000 0.299 190 T C 0.307 175.073 174.700 0.110 0.000 1.052 190 T CA -0.419 61.801 62.100 0.199 0.000 0.996 190 T CB 1.563 70.549 68.868 0.196 0.000 1.070 190 T HN 0.740 nan 8.240 nan 0.000 0.465 191 Q N 1.774 121.615 119.800 0.068 0.000 2.247 191 Q HA 0.261 4.597 4.340 -0.006 0.000 0.204 191 Q C -0.826 175.187 176.000 0.022 0.000 0.872 191 Q CA -0.281 55.547 55.803 0.042 0.000 0.951 191 Q CB 0.394 29.152 28.738 0.034 0.000 1.099 191 Q HN 0.369 nan 8.270 nan 0.000 0.501 192 D N 1.786 122.194 120.400 0.014 0.000 2.441 192 D HA 0.094 4.730 4.640 -0.006 0.000 0.231 192 D C 0.411 176.691 176.300 -0.034 0.000 1.073 192 D CA -0.282 53.711 54.000 -0.010 0.000 0.850 192 D CB 1.719 42.511 40.800 -0.012 0.000 1.062 192 D HN 0.061 nan 8.370 nan 0.000 0.524 193 E N 1.857 122.039 120.200 -0.029 0.000 2.160 193 E HA -0.179 4.167 4.350 -0.006 0.000 0.195 193 E C 1.609 178.172 176.600 -0.063 0.000 0.991 193 E CA 0.504 56.879 56.400 -0.041 0.000 0.810 193 E CB 0.253 29.936 29.700 -0.028 0.000 0.742 193 E HN 0.544 nan 8.360 nan 0.000 0.466 194 A N 0.222 123.008 122.820 -0.057 0.000 2.067 194 A HA -0.092 4.225 4.320 -0.006 0.000 0.219 194 A C 2.457 179.982 177.584 -0.099 0.000 1.158 194 A CA 1.058 53.056 52.037 -0.065 0.000 0.661 194 A CB -0.176 18.796 19.000 -0.047 0.000 0.801 194 A HN 0.140 nan 8.150 nan 0.000 0.452 195 V N -0.578 119.261 119.914 -0.126 0.000 2.331 195 V HA -0.098 4.018 4.120 -0.006 0.000 0.242 195 V C 3.021 178.914 176.094 -0.335 0.000 1.034 195 V CA 1.559 63.731 62.300 -0.213 0.000 1.027 195 V CB -1.153 30.540 31.823 -0.217 0.000 0.667 195 V HN 0.549 nan 8.190 nan 0.000 0.457 196 A N -0.051 122.598 122.820 -0.286 0.000 1.940 196 A HA -0.291 4.025 4.320 -0.006 0.000 0.219 196 A C 2.329 179.795 177.584 -0.197 0.000 1.176 196 A CA 2.618 54.486 52.037 -0.281 0.000 0.631 196 A CB -0.927 18.007 19.000 -0.109 0.000 0.814 196 A HN 0.659 nan 8.150 nan 0.000 0.446 197 Q N -0.214 119.503 119.800 -0.138 0.000 2.368 197 Q HA -0.163 4.173 4.340 -0.006 0.000 0.210 197 Q C 1.419 177.356 176.000 -0.105 0.000 0.982 197 Q CA 1.694 57.435 55.803 -0.102 0.000 0.884 197 Q CB -0.983 27.709 28.738 -0.076 0.000 0.933 197 Q HN 0.798 nan 8.270 nan 0.000 0.460 198 N N -0.489 118.133 118.700 -0.131 0.000 2.235 198 N HA 0.375 5.111 4.740 -0.006 0.000 0.209 198 N C 0.009 175.455 175.510 -0.107 0.000 1.122 198 N CA 0.664 53.650 53.050 -0.106 0.000 0.845 198 N CB 0.770 39.200 38.487 -0.096 0.000 1.004 198 N HN 0.628 nan 8.380 nan 0.000 0.499 199 A N 0.275 123.017 122.820 -0.130 0.000 2.279 199 A HA 0.290 4.606 4.320 -0.006 0.000 0.303 199 A C 0.762 178.296 177.584 -0.084 0.000 1.108 199 A CA -0.447 51.542 52.037 -0.079 0.000 0.830 199 A CB 0.915 19.892 19.000 -0.038 0.000 1.106 199 A HN -0.043 nan 8.150 nan 0.000 0.493 200 D N 0.350 120.703 120.400 -0.078 0.000 2.144 200 D HA -0.048 4.589 4.640 -0.006 0.000 0.200 200 D C -0.109 176.085 176.300 -0.176 0.000 0.978 200 D CA 1.432 55.364 54.000 -0.112 0.000 0.833 200 D CB 0.078 40.826 40.800 -0.087 0.000 0.961 200 D HN 0.514 nan 8.370 nan 0.000 0.470 201 N N 0.690 119.208 118.700 -0.303 0.000 2.296 201 N HA 0.281 5.018 4.740 -0.006 0.000 0.294 201 N C -1.020 174.254 175.510 -0.394 0.000 1.033 201 N CA -0.292 52.483 53.050 -0.459 0.000 0.839 201 N CB 2.281 40.158 38.487 -1.016 0.000 1.395 201 N HN -0.039 nan 8.380 nan 0.000 0.479 202 Q N 1.730 121.405 119.800 -0.208 0.000 2.310 202 Q HA 0.532 4.869 4.340 -0.006 0.000 0.270 202 Q C -0.865 175.121 176.000 -0.023 0.000 1.025 202 Q CA -0.342 55.418 55.803 -0.072 0.000 0.772 202 Q CB 2.497 31.207 28.738 -0.047 0.000 1.253 202 Q HN 0.372 nan 8.270 nan 0.000 0.450 203 L N 4.425 125.679 121.223 0.053 0.000 2.401 203 L HA 0.491 4.828 4.340 -0.006 0.000 0.263 203 L C -2.365 174.548 176.870 0.072 0.000 1.004 203 L CA -2.060 52.821 54.840 0.069 0.000 0.881 203 L CB 1.204 43.342 42.059 0.132 0.000 1.219 203 L HN 0.334 nan 8.230 nan 0.000 0.441 204 P HA 0.411 nan 4.420 nan 0.000 0.275 204 P C -0.122 177.197 177.300 0.032 0.000 1.228 204 P CA 0.048 63.171 63.100 0.038 0.000 0.786 204 P CB 1.818 33.531 31.700 0.021 0.000 0.927 205 G N 0.898 109.719 108.800 0.036 0.000 2.451 205 G HA2 0.477 4.433 3.960 -0.006 0.000 0.292 205 G HA3 0.477 4.433 3.960 -0.006 0.000 0.292 205 G C -1.694 173.226 174.900 0.033 0.000 1.427 205 G CA -0.737 44.380 45.100 0.029 0.000 0.792 205 G HN 0.374 nan 8.290 nan 0.000 0.498 206 I N 0.789 121.376 120.570 0.029 0.000 2.396 206 I HA 0.330 4.496 4.170 -0.006 0.000 0.292 206 I C 0.398 176.537 176.117 0.037 0.000 0.999 206 I CA -0.623 60.695 61.300 0.030 0.000 1.310 206 I CB 1.581 39.595 38.000 0.024 0.000 1.404 206 I HN 0.252 nan 8.210 nan 0.000 0.496 207 I N 5.358 125.949 120.570 0.036 0.000 2.517 207 I HA -0.038 4.128 4.170 -0.006 0.000 0.285 207 I C 1.312 177.455 176.117 0.044 0.000 1.106 207 I CA 0.403 61.727 61.300 0.039 0.000 1.402 207 I CB 0.852 38.868 38.000 0.027 0.000 1.399 207 I HN 0.763 nan 8.210 nan 0.000 0.535 208 S N 5.109 120.847 115.700 0.064 0.000 2.502 208 S HA 0.081 4.547 4.470 -0.006 0.000 0.215 208 S C 0.395 175.081 174.600 0.143 0.000 1.009 208 S CA 0.058 58.307 58.200 0.081 0.000 0.908 208 S CB 0.178 63.422 63.200 0.072 0.000 0.801 208 S HN 0.764 nan 8.310 nan 0.000 0.505 209 H N -0.543 118.536 119.070 0.014 0.000 3.112 209 H HA 0.510 5.063 4.556 -0.005 0.000 0.347 209 H C -2.113 173.221 175.328 0.009 0.000 1.188 209 H CA -0.646 55.408 56.048 0.010 0.000 1.240 209 H CB 1.452 31.218 29.762 0.007 0.000 1.920 209 H HN 0.217 nan 8.280 nan 0.000 0.535 210 I N 3.072 123.297 120.570 -0.574 0.000 2.582 210 I HA 0.165 4.332 4.170 -0.006 0.000 0.292 210 I C -0.789 175.054 176.117 -0.457 0.000 1.066 210 I CA -0.648 60.450 61.300 -0.338 0.000 1.053 210 I CB 2.504 40.402 38.000 -0.169 0.000 1.241 210 I HN 0.475 nan 8.210 nan 0.000 0.421 211 E N 5.672 125.764 120.200 -0.180 0.000 2.235 211 E HA 0.400 4.746 4.350 -0.006 0.000 0.252 211 E C -1.238 175.344 176.600 -0.031 0.000 0.886 211 E CA -0.573 55.786 56.400 -0.067 0.000 0.767 211 E CB 1.089 30.845 29.700 0.092 0.000 1.205 211 E HN 0.391 nan 8.360 nan 0.000 0.421 212 R N 2.869 123.348 120.500 -0.034 0.000 2.229 212 R HA 0.621 4.958 4.340 -0.006 0.000 0.328 212 R C 0.323 176.619 176.300 -0.007 0.000 1.009 212 R CA -0.383 55.706 56.100 -0.019 0.000 0.864 212 R CB 1.747 32.034 30.300 -0.022 0.000 1.085 212 R HN 0.567 nan 8.270 nan 0.000 0.453 213 G N 0.503 109.301 108.800 -0.003 0.000 2.671 213 G HA2 0.418 4.374 3.960 -0.006 0.000 0.275 213 G HA3 0.418 4.374 3.960 -0.006 0.000 0.275 213 G C 0.489 175.389 174.900 -0.000 0.000 1.368 213 G CA -0.230 44.870 45.100 0.000 0.000 1.044 213 G HN 0.574 nan 8.290 nan 0.000 0.543 214 A N -1.460 121.361 122.820 0.000 0.000 2.014 214 A HA 0.171 4.487 4.320 -0.006 0.000 0.218 214 A C 1.797 179.382 177.584 0.002 0.000 1.163 214 A CA 1.763 53.801 52.037 0.001 0.000 0.652 214 A CB -0.119 18.881 19.000 0.001 0.000 0.808 214 A HN 0.628 nan 8.150 nan 0.000 0.449 215 E N -1.931 118.270 120.200 0.002 0.000 2.414 215 E HA 0.086 4.432 4.350 -0.006 0.000 0.208 215 E C -0.200 176.402 176.600 0.004 0.000 0.820 215 E CA -0.049 56.353 56.400 0.004 0.000 1.143 215 E CB 0.336 30.038 29.700 0.004 0.000 1.150 215 E HN 0.388 nan 8.360 nan 0.000 0.540 216 Q N 0.277 120.077 119.800 0.001 0.000 2.348 216 Q HA 0.389 4.725 4.340 -0.006 0.000 0.271 216 Q C -0.767 175.232 176.000 -0.002 0.000 1.067 216 Q CA -0.501 55.302 55.803 -0.000 0.000 0.839 216 Q CB 2.516 31.251 28.738 -0.004 0.000 1.354 216 Q HN 0.138 nan 8.270 nan 0.000 0.447 217 C N 1.329 120.628 119.300 -0.002 0.000 2.364 217 C HA 0.483 4.940 4.460 -0.006 0.000 0.324 217 C C -0.256 174.732 174.990 -0.002 0.000 1.234 217 C CA -0.425 58.590 59.018 -0.004 0.000 1.417 217 C CB 0.716 28.452 27.740 -0.007 0.000 2.101 217 C HN 0.940 nan 8.230 nan 0.000 0.466 218 E N 4.190 124.393 120.200 0.005 0.000 2.167 218 E HA 0.556 4.903 4.350 -0.006 0.000 0.284 218 E C -1.086 175.530 176.600 0.028 0.000 1.016 218 E CA -0.300 56.110 56.400 0.017 0.000 0.817 218 E CB 1.169 30.890 29.700 0.034 0.000 1.080 218 E HN 0.681 nan 8.360 nan 0.000 0.397 219 V N 6.637 126.566 119.914 0.025 0.000 2.384 219 V HA 0.335 4.452 4.120 -0.006 0.000 0.287 219 V C 0.215 176.343 176.094 0.056 0.000 1.020 219 V CA -0.586 61.734 62.300 0.034 0.000 0.850 219 V CB 1.077 32.915 31.823 0.025 0.000 0.987 219 V HN 0.688 nan 8.190 nan 0.000 0.436 223 L N 2.752 123.973 121.223 -0.002 0.000 2.400 223 L HA 0.436 4.773 4.340 -0.006 0.000 0.264 223 L C -1.190 175.652 176.870 -0.046 0.000 1.061 223 L CA -2.270 52.538 54.840 -0.054 0.000 0.799 223 L CB 1.456 43.436 42.059 -0.133 0.000 1.240 223 L HN 0.539 nan 8.230 nan 0.000 0.461 224 P HA -0.167 nan 4.420 nan 0.000 0.215 224 P C 0.364 177.649 177.300 -0.025 0.000 1.157 224 P CA 1.250 64.325 63.100 -0.041 0.000 0.874 224 P CB 0.213 31.881 31.700 -0.052 0.000 0.790 225 D N -2.864 117.521 120.400 -0.026 0.000 2.340 225 D HA 0.210 4.846 4.640 -0.006 0.000 0.220 225 D C 1.223 177.528 176.300 0.009 0.000 1.039 225 D CA 0.811 54.809 54.000 -0.004 0.000 0.866 225 D CB -0.384 40.417 40.800 0.003 0.000 0.913 225 D HN 0.150 nan 8.370 nan 0.000 0.523 226 G N 0.399 109.204 108.800 0.007 0.000 2.163 226 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.213 226 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.213 226 G C 0.282 175.201 174.900 0.032 0.000 0.991 226 G CA -0.390 44.722 45.100 0.020 0.000 0.653 226 G HN 0.347 nan 8.290 nan 0.000 0.518 227 Q N 0.856 120.669 119.800 0.022 0.000 2.352 227 Q HA 0.510 4.847 4.340 -0.006 0.000 0.260 227 Q C 0.517 176.555 176.000 0.063 0.000 0.976 227 Q CA 0.897 56.730 55.803 0.050 0.000 0.881 227 Q CB 0.941 29.668 28.738 -0.019 0.000 1.235 227 Q HN 0.437 nan 8.270 nan 0.000 0.419 228 T N 1.462 116.086 114.554 0.117 0.000 2.809 228 T HA 0.383 4.730 4.350 -0.006 0.000 0.284 228 T C -0.824 173.987 174.700 0.185 0.000 0.992 228 T CA -1.039 61.127 62.100 0.108 0.000 0.957 228 T CB 0.819 69.731 68.868 0.075 0.000 0.942 228 T HN 0.394 nan 8.240 nan 0.000 0.439 229 L N 4.685 126.021 121.223 0.187 0.000 2.371 229 L HA 0.667 5.004 4.340 -0.006 0.000 0.272 229 L C -0.399 176.553 176.870 0.136 0.000 1.124 229 L CA -0.825 54.173 54.840 0.264 0.000 0.816 229 L CB 0.209 42.432 42.059 0.274 0.000 1.129 229 L HN 0.991 nan 8.230 nan 0.000 0.448 230 C N 5.537 124.883 119.300 0.077 0.000 2.379 230 C HA 0.927 5.383 4.460 -0.006 0.000 0.323 230 C C 0.014 174.991 174.990 -0.022 0.000 1.262 230 C CA 0.071 59.095 59.018 0.010 0.000 1.581 230 C CB 0.099 27.811 27.740 -0.045 0.000 2.221 230 C HN 1.200 nan 8.230 nan 0.000 0.497 231 A N 4.172 126.985 122.820 -0.011 0.000 2.435 231 A HA 0.847 5.163 4.320 -0.006 0.000 0.304 231 A C -0.473 177.093 177.584 -0.029 0.000 1.064 231 A CA -0.287 51.733 52.037 -0.028 0.000 0.727 231 A CB 1.572 20.571 19.000 -0.003 0.000 1.284 231 A HN 0.793 nan 8.150 nan 0.000 0.415 232 T N 1.562 116.090 114.554 -0.042 0.000 2.864 232 T HA 0.535 4.882 4.350 -0.006 0.000 0.299 232 T C -0.903 173.787 174.700 -0.017 0.000 1.011 232 T CA -0.233 61.847 62.100 -0.032 0.000 0.975 232 T CB 0.902 69.739 68.868 -0.053 0.000 0.962 232 T HN 0.514 nan 8.240 nan 0.000 0.448 233 V N 5.808 125.718 119.914 -0.006 0.000 2.628 233 V HA 0.464 4.581 4.120 -0.006 0.000 0.306 233 V C -2.293 173.806 176.094 0.008 0.000 1.045 233 V CA -2.610 59.692 62.300 0.003 0.000 0.905 233 V CB 2.200 34.027 31.823 0.006 0.000 0.997 233 V HN 0.612 nan 8.190 nan 0.000 0.436 234 P HA -0.022 nan 4.420 nan 0.000 0.261 234 P C 1.033 178.341 177.300 0.014 0.000 1.173 234 P CA 0.244 63.353 63.100 0.016 0.000 0.760 234 P CB 0.332 32.045 31.700 0.022 0.000 0.783 235 V N 1.720 121.640 119.914 0.009 0.000 2.324 235 V HA -0.319 3.797 4.120 -0.006 0.000 0.250 235 V C 1.386 177.486 176.094 0.009 0.000 1.060 235 V CA 2.135 64.439 62.300 0.007 0.000 1.042 235 V CB -1.710 30.115 31.823 0.003 0.000 0.650 235 V HN 0.437 nan 8.190 nan 0.000 0.450 236 N N 0.295 119.003 118.700 0.012 0.000 2.550 236 N HA -0.053 4.684 4.740 -0.006 0.000 0.186 236 N C 1.571 177.093 175.510 0.019 0.000 1.110 236 N CA 0.875 53.933 53.050 0.013 0.000 0.912 236 N CB -0.164 38.331 38.487 0.013 0.000 0.968 236 N HN 0.657 nan 8.380 nan 0.000 0.448 237 E N -0.193 120.021 120.200 0.023 0.000 2.479 237 E HA 0.143 4.489 4.350 -0.006 0.000 0.193 237 E C 0.738 177.357 176.600 0.032 0.000 1.049 237 E CA -0.056 56.363 56.400 0.033 0.000 0.870 237 E CB 0.398 30.124 29.700 0.044 0.000 0.944 237 E HN 0.360 nan 8.360 nan 0.000 0.492 238 A N 0.709 123.542 122.820 0.021 0.000 2.508 238 A HA 0.039 4.355 4.320 -0.006 0.000 0.257 238 A C 1.967 179.556 177.584 0.008 0.000 1.226 238 A CA 0.169 52.216 52.037 0.016 0.000 0.947 238 A CB -0.273 18.732 19.000 0.008 0.000 1.079 238 A HN 0.237 nan 8.150 nan 0.000 0.531 239 T N -0.966 113.594 114.554 0.009 0.000 2.737 239 T HA -0.215 4.131 4.350 -0.006 0.000 0.269 239 T C 1.922 176.624 174.700 0.004 0.000 1.040 239 T CA 2.342 64.445 62.100 0.005 0.000 1.142 239 T CB -0.714 68.158 68.868 0.007 0.000 0.861 239 T HN 0.775 nan 8.240 nan 0.000 0.456 240 S N 0.691 116.396 115.700 0.008 0.000 2.558 240 S HA 0.317 4.784 4.470 -0.006 0.000 0.217 240 S C 0.721 175.325 174.600 0.007 0.000 0.975 240 S CA -0.609 57.595 58.200 0.008 0.000 0.912 240 S CB -0.697 62.510 63.200 0.011 0.000 0.776 240 S HN 0.542 nan 8.310 nan 0.000 0.526 241 L N 1.680 122.907 121.223 0.007 0.000 2.417 241 L HA 0.423 4.760 4.340 -0.006 0.000 0.268 241 L C 0.318 177.185 176.870 -0.005 0.000 1.158 241 L CA -0.113 54.730 54.840 0.006 0.000 0.819 241 L CB 0.570 42.634 42.059 0.009 0.000 1.112 241 L HN 0.304 nan 8.230 nan 0.000 0.458 242 Q N 1.641 121.439 119.800 -0.004 0.000 2.359 242 Q HA 0.249 4.585 4.340 -0.006 0.000 0.274 242 Q C -1.185 174.810 176.000 -0.009 0.000 1.074 242 Q CA -0.827 54.969 55.803 -0.010 0.000 0.810 242 Q CB 2.970 31.706 28.738 -0.004 0.000 1.342 242 Q HN 0.482 nan 8.270 nan 0.000 0.427 243 Q N -0.067 119.721 119.800 -0.019 0.000 2.286 243 Q HA 0.161 4.497 4.340 -0.006 0.000 0.290 243 Q C 0.702 176.705 176.000 0.005 0.000 1.049 243 Q CA 1.824 57.622 55.803 -0.009 0.000 0.923 243 Q CB 0.080 28.809 28.738 -0.016 0.000 1.183 243 Q HN 0.934 nan 8.270 nan 0.000 0.383 244 G N 2.513 111.322 108.800 0.014 0.000 2.232 244 G HA2 -0.302 3.655 3.960 -0.006 0.000 0.226 244 G HA3 -0.302 3.655 3.960 -0.006 0.000 0.226 244 G C 0.040 174.949 174.900 0.016 0.000 0.996 244 G CA 0.203 45.312 45.100 0.016 0.000 0.626 244 G HN 0.639 nan 8.290 nan 0.000 0.509 245 Q N 0.695 120.504 119.800 0.015 0.000 2.327 245 Q HA 0.448 4.784 4.340 -0.006 0.000 0.254 245 Q C 0.120 176.133 176.000 0.022 0.000 0.952 245 Q CA -0.462 55.350 55.803 0.016 0.000 0.884 245 Q CB 0.384 29.131 28.738 0.016 0.000 1.224 245 Q HN 0.310 nan 8.270 nan 0.000 0.422 246 N N 2.111 120.824 118.700 0.021 0.000 2.488 246 N HA 0.300 5.037 4.740 -0.006 0.000 0.274 246 N C -1.531 173.998 175.510 0.031 0.000 1.111 246 N CA -0.090 52.974 53.050 0.024 0.000 0.974 246 N CB 1.060 39.558 38.487 0.019 0.000 1.089 246 N HN 0.347 nan 8.380 nan 0.000 0.465 247 V N 1.531 121.469 119.914 0.041 0.000 3.167 247 V HA 0.557 4.674 4.120 -0.006 0.000 0.310 247 V C -0.590 175.545 176.094 0.070 0.000 1.207 247 V CA -0.659 61.675 62.300 0.055 0.000 1.059 247 V CB 2.490 34.347 31.823 0.057 0.000 1.079 247 V HN 0.725 nan 8.190 nan 0.000 0.446 248 T N 2.229 116.843 114.554 0.099 0.000 2.809 248 T HA 0.685 5.031 4.350 -0.006 0.000 0.284 248 T C -0.348 174.470 174.700 0.197 0.000 0.992 248 T CA -0.118 62.056 62.100 0.123 0.000 0.957 248 T CB 1.334 70.264 68.868 0.104 0.000 0.942 248 T HN 0.946 nan 8.240 nan 0.000 0.439 249 A N 3.711 126.643 122.820 0.187 0.000 2.328 249 A HA 0.742 5.059 4.320 -0.006 0.000 0.284 249 A C -0.757 177.006 177.584 0.299 0.000 1.160 249 A CA -0.548 51.623 52.037 0.224 0.000 0.818 249 A CB -0.025 19.113 19.000 0.229 0.000 1.087 249 A HN 0.902 nan 8.150 nan 0.000 0.504 250 Y N 0.052 120.473 120.300 0.202 0.000 2.524 250 Y HA 0.809 5.356 4.550 -0.006 0.000 0.347 250 Y C -1.032 175.007 175.900 0.231 0.000 1.005 250 Y CA -2.126 56.011 58.100 0.062 0.000 1.025 250 Y CB 1.213 39.670 38.460 -0.006 0.000 1.275 250 Y HN 0.840 nan 8.280 nan 0.000 0.460 251 F N -0.384 119.676 119.950 0.183 0.000 2.719 251 F HA 0.546 5.070 4.527 -0.006 0.000 0.309 251 F C -1.546 174.331 175.800 0.128 0.000 1.138 251 F CA -1.497 56.569 58.000 0.109 0.000 0.943 251 F CB 0.954 40.011 39.000 0.095 0.000 1.304 251 F HN 0.455 nan 8.300 nan 0.000 0.445 252 N N 0.555 119.405 118.700 0.250 0.000 2.482 252 N HA 0.494 5.230 4.740 -0.006 0.000 0.260 252 N C 0.834 176.449 175.510 0.174 0.000 1.236 252 N CA 0.446 53.574 53.050 0.129 0.000 0.938 252 N CB 1.697 40.233 38.487 0.082 0.000 1.128 252 N HN 0.885 nan 8.380 nan 0.000 0.448 253 A N 1.089 123.958 122.820 0.082 0.000 2.019 253 A HA -0.166 4.150 4.320 -0.006 0.000 0.219 253 A C 1.140 178.788 177.584 0.108 0.000 1.164 253 A CA 1.653 53.754 52.037 0.106 0.000 0.644 253 A CB -0.393 18.627 19.000 0.034 0.000 0.805 253 A HN 0.802 nan 8.150 nan 0.000 0.449 254 D N -1.137 119.297 120.400 0.056 0.000 2.328 254 D HA 0.100 4.736 4.640 -0.006 0.000 0.226 254 D C 1.130 177.401 176.300 -0.048 0.000 1.066 254 D CA 0.855 54.861 54.000 0.010 0.000 0.861 254 D CB -0.255 40.536 40.800 -0.016 0.000 0.912 254 D HN 0.224 nan 8.370 nan 0.000 0.521 255 S N -0.581 115.119 115.700 -0.001 0.000 2.486 255 S HA 0.112 4.578 4.470 -0.006 0.000 0.220 255 S C 0.873 175.475 174.600 0.003 0.000 1.011 255 S CA -0.305 57.824 58.200 -0.119 0.000 0.921 255 S CB 0.490 63.704 63.200 0.023 0.000 0.785 255 S HN 0.158 nan 8.310 nan 0.000 0.517 256 V N 2.814 122.800 119.914 0.120 0.000 2.649 256 V HA 0.312 4.429 4.120 -0.006 0.000 0.292 256 V C -0.084 176.072 176.094 0.104 0.000 1.055 256 V CA -0.276 62.111 62.300 0.144 0.000 1.023 256 V CB 0.998 32.933 31.823 0.187 0.000 0.992 256 V HN 0.282 nan 8.190 nan 0.000 0.480 257 I N 5.196 125.833 120.570 0.112 0.000 2.377 257 I HA 0.499 4.666 4.170 -0.006 0.000 0.293 257 I C -0.259 175.889 176.117 0.052 0.000 0.987 257 I CA -0.220 61.126 61.300 0.076 0.000 1.185 257 I CB 1.541 39.595 38.000 0.091 0.000 1.341 257 I HN 0.531 nan 8.210 nan 0.000 0.455 258 I N 5.705 126.306 120.570 0.051 0.000 2.603 258 I HA 0.816 4.983 4.170 -0.006 0.000 0.300 258 I C -0.832 175.307 176.117 0.037 0.000 1.017 258 I CA -0.316 61.014 61.300 0.051 0.000 1.098 258 I CB 1.701 39.744 38.000 0.072 0.000 1.279 258 I HN 0.696 nan 8.210 nan 0.000 0.437 259 A N 3.971 126.813 122.820 0.036 0.000 2.498 259 A HA 0.840 5.157 4.320 -0.006 0.000 0.298 259 A C -0.753 176.858 177.584 0.045 0.000 1.075 259 A CA -0.417 51.638 52.037 0.030 0.000 0.714 259 A CB 1.833 20.841 19.000 0.014 0.000 1.299 259 A HN 0.703 nan 8.150 nan 0.000 0.407 260 T N -0.938 113.637 114.554 0.035 0.000 2.916 260 T HA 0.731 5.078 4.350 -0.006 0.000 0.292 260 T C -0.868 173.845 174.700 0.023 0.000 1.055 260 T CA -0.600 61.521 62.100 0.035 0.000 1.009 260 T CB 1.147 70.030 68.868 0.027 0.000 1.118 260 T HN 0.508 nan 8.240 nan 0.000 0.497 261 L N 2.222 123.455 121.223 0.017 0.000 2.316 261 L HA 0.550 4.887 4.340 -0.006 0.000 0.280 261 L C 0.747 177.615 176.870 -0.003 0.000 1.006 261 L CA -0.912 53.931 54.840 0.005 0.000 0.836 261 L CB 1.082 43.141 42.059 -0.001 0.000 1.221 261 L HN 1.084 nan 8.230 nan 0.000 0.418 262 C N 0.000 119.298 119.300 -0.004 0.000 2.653 262 C HA 0.000 4.456 4.460 -0.006 0.000 0.325 262 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 262 C CB 0.000 27.738 27.740 -0.004 0.000 2.134 262 C HN 0.000 nan 8.230 nan 0.000 0.568