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 1u3i_1_A DATA FIRST_RESID 4 DATA SEQUENCE EHIKVIYFDG RGRAESIRMT LVAAGVDYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKVTDDHG HVKWMLESLA IARYMAKKHH MMGETDEEYY SVEKLIGQAE DATA SEQUENCE DVEHEYHKTL MKPQEEKEKI TKEILNGKVP VLFNMICESL KGSTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKGFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SNRPATPF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.650 176.600 0.083 0.000 1.382 4 E CA 0.000 56.443 56.400 0.072 0.000 0.976 4 E CB 0.000 29.737 29.700 0.062 0.000 0.812 5 H N 2.513 121.597 119.070 0.023 0.000 2.552 5 H HA 0.479 5.036 4.556 0.001 0.000 0.311 5 H C -0.768 174.563 175.328 0.006 0.000 1.071 5 H CA -0.328 55.730 56.048 0.017 0.000 1.307 5 H CB 0.591 30.360 29.762 0.011 0.000 1.416 5 H HN 0.340 nan 8.280 nan 0.000 0.464 6 I N 5.643 126.163 120.570 -0.084 0.000 2.354 6 I HA 0.238 4.408 4.170 0.001 0.000 0.292 6 I C -0.405 175.753 176.117 0.068 0.000 0.989 6 I CA -0.667 60.644 61.300 0.018 0.000 1.188 6 I CB 1.410 39.419 38.000 0.015 0.000 1.342 6 I HN 0.505 nan 8.210 nan 0.000 0.457 7 K N 6.452 126.913 120.400 0.101 0.000 2.358 7 K HA 0.569 4.890 4.320 0.001 0.000 0.260 7 K C -1.547 175.102 176.600 0.082 0.000 0.956 7 K CA -0.524 55.838 56.287 0.124 0.000 0.834 7 K CB 1.864 34.430 32.500 0.109 0.000 1.102 7 K HN 0.400 nan 8.250 nan 0.000 0.431 8 V N 6.555 126.548 119.914 0.131 0.000 2.370 8 V HA 0.376 4.497 4.120 0.001 0.000 0.279 8 V C -0.075 176.090 176.094 0.118 0.000 1.029 8 V CA -0.626 61.724 62.300 0.084 0.000 0.870 8 V CB 1.070 32.907 31.823 0.023 0.000 0.984 8 V HN 0.683 nan 8.190 nan 0.000 0.451 9 I N 6.087 126.728 120.570 0.120 0.000 2.362 9 I HA 0.546 4.717 4.170 0.001 0.000 0.289 9 I C -0.783 175.404 176.117 0.116 0.000 0.994 9 I CA -0.429 60.943 61.300 0.119 0.000 1.158 9 I CB 1.259 39.359 38.000 0.168 0.000 1.315 9 I HN 0.576 nan 8.210 nan 0.000 0.451 10 Y N 5.900 126.109 120.300 -0.150 0.000 2.744 10 Y HA 0.503 5.053 4.550 0.001 0.000 0.330 10 Y C -0.869 174.809 175.900 -0.369 0.000 1.263 10 Y CA -1.404 56.527 58.100 -0.281 0.000 1.065 10 Y CB 1.295 39.703 38.460 -0.087 0.000 1.306 10 Y HN 0.271 nan 8.280 nan 0.000 0.459 11 F N 1.090 120.520 119.950 -0.867 0.000 2.408 11 F HA 0.167 4.695 4.527 0.001 0.000 0.303 11 F C 0.865 176.463 175.800 -0.336 0.000 1.268 11 F CA 0.008 57.599 58.000 -0.681 0.000 1.218 11 F CB 0.187 38.693 39.000 -0.824 0.000 1.283 11 F HN 0.344 nan 8.300 nan 0.000 0.545 12 D N 0.474 120.822 120.400 -0.087 0.000 2.558 12 D HA 0.399 5.039 4.640 0.001 0.000 0.221 12 D C -0.071 176.115 176.300 -0.191 0.000 1.143 12 D CA 0.330 54.289 54.000 -0.068 0.000 1.010 12 D CB -0.543 40.227 40.800 -0.049 0.000 1.068 12 D HN 0.638 nan 8.370 nan 0.000 0.511 13 G N 1.412 110.062 108.800 -0.250 0.000 2.559 13 G HA2 0.212 4.173 3.960 0.001 0.000 0.291 13 G HA3 0.212 4.173 3.960 0.001 0.000 0.291 13 G C 0.473 175.271 174.900 -0.171 0.000 1.424 13 G CA -0.689 43.984 45.100 -0.712 0.000 0.786 13 G HN 0.213 nan 8.290 nan 0.000 0.485 14 R N -0.310 120.078 120.500 -0.188 0.000 2.052 14 R HA 0.326 4.666 4.340 0.001 0.000 0.224 14 R C 2.141 178.526 176.300 0.142 0.000 1.165 14 R CA 1.370 57.469 56.100 -0.001 0.000 0.939 14 R CB -0.826 29.437 30.300 -0.060 0.000 0.834 14 R HN 1.245 nan 8.270 nan 0.000 0.435 15 G N 1.087 110.113 108.800 0.376 0.000 2.627 15 G HA2 -0.367 3.594 3.960 0.001 0.000 0.312 15 G HA3 -0.367 3.594 3.960 0.001 0.000 0.312 15 G C 0.531 175.568 174.900 0.229 0.000 1.299 15 G CA 0.711 46.198 45.100 0.644 0.000 0.989 15 G HN 0.277 nan 8.290 nan 0.000 0.547 16 R N 0.655 121.195 120.500 0.066 0.000 2.275 16 R HA 0.278 4.619 4.340 0.001 0.000 0.199 16 R C 2.726 178.800 176.300 -0.377 0.000 0.989 16 R CA 1.555 57.587 56.100 -0.114 0.000 1.016 16 R CB -0.994 29.299 30.300 -0.011 0.000 0.918 16 R HN 0.698 nan 8.270 nan 0.000 0.473 17 A N 0.569 122.921 122.820 -0.780 0.000 2.123 17 A HA -0.063 4.258 4.320 0.001 0.000 0.214 17 A C 1.976 179.394 177.584 -0.277 0.000 1.152 17 A CA 0.716 52.412 52.037 -0.569 0.000 0.728 17 A CB -0.050 18.535 19.000 -0.692 0.000 0.814 17 A HN 0.113 nan 8.150 nan 0.000 0.464 18 E N 1.073 121.154 120.200 -0.198 0.000 2.110 18 E HA -0.166 4.185 4.350 0.001 0.000 0.193 18 E C 2.217 178.746 176.600 -0.118 0.000 0.988 18 E CA 1.704 58.041 56.400 -0.104 0.000 0.804 18 E CB -0.304 29.354 29.700 -0.071 0.000 0.745 18 E HN 0.683 nan 8.360 nan 0.000 0.458 19 S N -0.313 115.313 115.700 -0.124 0.000 2.382 19 S HA -0.167 4.303 4.470 0.001 0.000 0.228 19 S C 2.082 176.594 174.600 -0.145 0.000 1.027 19 S CA 1.283 59.416 58.200 -0.113 0.000 0.991 19 S CB -0.557 62.592 63.200 -0.085 0.000 0.823 19 S HN 0.331 nan 8.310 nan 0.000 0.469 20 I N 1.578 122.042 120.570 -0.176 0.000 2.233 20 I HA -0.096 4.074 4.170 0.001 0.000 0.243 20 I C 3.075 178.987 176.117 -0.340 0.000 1.093 20 I CA 1.062 62.231 61.300 -0.218 0.000 1.380 20 I CB -0.337 37.538 38.000 -0.208 0.000 1.067 20 I HN 0.206 nan 8.210 nan 0.000 0.413 21 R N 0.573 120.859 120.500 -0.357 0.000 2.083 21 R HA -0.164 4.177 4.340 0.001 0.000 0.237 21 R C 2.347 178.360 176.300 -0.478 0.000 1.137 21 R CA 1.582 57.387 56.100 -0.491 0.000 0.951 21 R CB -0.400 29.774 30.300 -0.210 0.000 0.851 21 R HN 0.338 nan 8.270 nan 0.000 0.434 22 M N -0.206 119.188 119.600 -0.344 0.000 2.159 22 M HA -0.126 4.354 4.480 0.001 0.000 0.263 22 M C 2.100 178.250 176.300 -0.251 0.000 1.063 22 M CA 1.531 56.643 55.300 -0.313 0.000 1.110 22 M CB -0.286 32.223 32.600 -0.152 0.000 1.374 22 M HN 0.170 nan 8.290 nan 0.000 0.411 23 T N 1.328 115.749 114.554 -0.222 0.000 2.708 23 T HA -0.093 4.258 4.350 0.001 0.000 0.266 23 T C 1.825 176.386 174.700 -0.231 0.000 1.037 23 T CA 1.172 63.162 62.100 -0.183 0.000 1.146 23 T CB -0.348 68.436 68.868 -0.139 0.000 0.865 23 T HN 0.306 nan 8.240 nan 0.000 0.435 24 L N 0.687 121.732 121.223 -0.296 0.000 2.012 24 L HA -0.107 4.234 4.340 0.001 0.000 0.210 24 L C 2.698 179.452 176.870 -0.194 0.000 1.073 24 L CA 0.960 55.632 54.840 -0.282 0.000 0.748 24 L CB -0.826 40.985 42.059 -0.413 0.000 0.891 24 L HN 0.133 nan 8.230 nan 0.000 0.431 25 V N 0.208 120.000 119.914 -0.204 0.000 2.287 25 V HA -0.339 3.781 4.120 0.001 0.000 0.248 25 V C 2.770 178.780 176.094 -0.140 0.000 1.053 25 V CA 2.005 64.207 62.300 -0.164 0.000 1.027 25 V CB -0.938 30.672 31.823 -0.355 0.000 0.646 25 V HN 0.510 nan 8.190 nan 0.000 0.447 26 A N -0.274 122.453 122.820 -0.155 0.000 1.933 26 A HA -0.062 4.258 4.320 0.001 0.000 0.218 26 A C 2.271 179.782 177.584 -0.121 0.000 1.175 26 A CA 1.943 53.914 52.037 -0.110 0.000 0.628 26 A CB -0.622 18.322 19.000 -0.094 0.000 0.814 26 A HN 0.611 nan 8.150 nan 0.000 0.444 27 A N -1.767 120.933 122.820 -0.201 0.000 2.169 27 A HA 0.402 4.722 4.320 0.001 0.000 0.212 27 A C 1.747 179.179 177.584 -0.253 0.000 1.153 27 A CA 1.207 53.060 52.037 -0.307 0.000 0.756 27 A CB -0.908 17.659 19.000 -0.722 0.000 0.813 27 A HN 1.935 nan 8.150 nan 0.000 0.471 28 G N -1.091 107.609 108.800 -0.166 0.000 2.212 28 G HA2 -0.144 3.817 3.960 0.001 0.000 0.255 28 G HA3 -0.144 3.817 3.960 0.001 0.000 0.255 28 G C -0.083 174.762 174.900 -0.091 0.000 1.062 28 G CA 0.147 45.188 45.100 -0.098 0.000 0.815 28 G HN 0.841 nan 8.290 nan 0.000 0.497 29 V N 0.960 120.808 119.914 -0.110 0.000 2.370 29 V HA 0.368 4.488 4.120 0.001 0.000 0.279 29 V C 0.238 176.354 176.094 0.037 0.000 1.029 29 V CA -1.157 61.107 62.300 -0.059 0.000 0.870 29 V CB 1.612 33.369 31.823 -0.110 0.000 0.984 29 V HN 0.297 nan 8.190 nan 0.000 0.451 30 D N 3.939 124.341 120.400 0.003 0.000 2.382 30 D HA 0.385 5.026 4.640 0.001 0.000 0.245 30 D C -0.543 175.766 176.300 0.014 0.000 1.120 30 D CA 0.558 54.536 54.000 -0.035 0.000 0.890 30 D CB 1.214 41.959 40.800 -0.091 0.000 1.201 30 D HN 0.650 nan 8.370 nan 0.000 0.433 31 Y N -1.942 118.268 120.300 -0.150 0.000 2.638 31 Y HA 0.424 4.974 4.550 0.001 0.000 0.335 31 Y C -0.775 175.046 175.900 -0.131 0.000 1.155 31 Y CA -1.299 56.698 58.100 -0.172 0.000 1.046 31 Y CB 1.096 39.483 38.460 -0.121 0.000 1.303 31 Y HN 0.188 nan 8.280 nan 0.000 0.460 32 E N 1.448 121.618 120.200 -0.049 0.000 2.174 32 E HA 0.185 4.535 4.350 0.001 0.000 0.282 32 E C -1.547 175.134 176.600 0.135 0.000 0.992 32 E CA -0.688 55.707 56.400 -0.008 0.000 0.803 32 E CB 0.919 30.713 29.700 0.158 0.000 1.090 32 E HN 0.680 nan 8.360 nan 0.000 0.396 33 D N 4.063 124.500 120.400 0.060 0.000 2.443 33 D HA 0.125 4.765 4.640 0.001 0.000 0.221 33 D C -1.123 175.246 176.300 0.115 0.000 1.097 33 D CA -0.417 53.687 54.000 0.174 0.000 0.865 33 D CB 0.844 41.736 40.800 0.153 0.000 1.034 33 D HN 0.299 nan 8.370 nan 0.000 0.511 34 E N 2.750 123.023 120.200 0.123 0.000 2.115 34 E HA 0.320 4.670 4.350 0.001 0.000 0.282 34 E C -0.703 175.939 176.600 0.070 0.000 0.987 34 E CA -0.497 55.956 56.400 0.089 0.000 0.797 34 E CB 0.465 30.221 29.700 0.093 0.000 1.086 34 E HN 0.265 nan 8.360 nan 0.000 0.397 35 R N 4.386 124.914 120.500 0.046 0.000 2.393 35 R HA 0.482 4.822 4.340 0.001 0.000 0.315 35 R C -0.451 175.841 176.300 -0.013 0.000 0.952 35 R CA -0.624 55.484 56.100 0.014 0.000 0.842 35 R CB 1.284 31.598 30.300 0.024 0.000 1.163 35 R HN 0.535 nan 8.270 nan 0.000 0.450 36 I N 2.244 122.770 120.570 -0.073 0.000 2.359 36 I HA 0.147 4.318 4.170 0.001 0.000 0.294 36 I C 0.716 176.814 176.117 -0.031 0.000 0.987 36 I CA -0.451 60.833 61.300 -0.027 0.000 1.225 36 I CB 1.825 39.800 38.000 -0.042 0.000 1.366 36 I HN 0.640 nan 8.210 nan 0.000 0.466 37 S N 4.717 120.432 115.700 0.025 0.000 2.585 37 S HA 0.211 4.681 4.470 0.001 0.000 0.273 37 S C 0.843 175.494 174.600 0.084 0.000 1.339 37 S CA -0.332 57.873 58.200 0.009 0.000 1.028 37 S CB 0.579 63.827 63.200 0.079 0.000 0.906 37 S HN 0.443 nan 8.310 nan 0.000 0.528 38 F N 1.481 121.543 119.950 0.186 0.000 2.216 38 F HA -0.059 4.469 4.527 0.001 0.000 0.300 38 F C 2.577 178.492 175.800 0.191 0.000 1.085 38 F CA 1.400 59.492 58.000 0.153 0.000 1.326 38 F CB -0.958 38.036 39.000 -0.011 0.000 1.027 38 F HN 0.556 nan 8.300 nan 0.000 0.497 39 Q N -0.158 119.825 119.800 0.304 0.000 2.170 39 Q HA -0.153 4.187 4.340 0.001 0.000 0.203 39 Q C 1.457 177.574 176.000 0.194 0.000 0.976 39 Q CA 1.551 57.479 55.803 0.207 0.000 0.858 39 Q CB -0.389 28.436 28.738 0.146 0.000 0.907 39 Q HN 0.286 nan 8.270 nan 0.000 0.433 40 D N -1.055 119.476 120.400 0.218 0.000 2.305 40 D HA -0.072 4.568 4.640 0.001 0.000 0.206 40 D C 1.040 177.493 176.300 0.254 0.000 0.974 40 D CA 0.098 54.212 54.000 0.189 0.000 0.871 40 D CB -0.286 40.610 40.800 0.159 0.000 0.947 40 D HN 0.364 nan 8.370 nan 0.000 0.516 41 W N 2.407 123.794 121.300 0.146 0.000 2.335 41 W HA -0.139 4.522 4.660 0.001 0.000 0.311 41 W C -1.220 175.374 176.519 0.126 0.000 1.213 41 W CA 0.922 58.375 57.345 0.180 0.000 1.274 41 W CB -0.885 28.805 29.460 0.383 0.000 1.148 41 W HN 0.024 nan 8.180 nan 0.000 0.498 42 P HA -0.170 nan 4.420 nan 0.000 0.219 42 P C 1.067 178.229 177.300 -0.230 0.000 1.146 42 P CA 2.163 65.113 63.100 -0.250 0.000 0.808 42 P CB -0.323 31.340 31.700 -0.063 0.000 0.779 43 K N -0.819 119.514 120.400 -0.112 0.000 2.155 43 K HA 0.034 4.354 4.320 0.001 0.000 0.203 43 K C 2.014 178.544 176.600 -0.118 0.000 1.052 43 K CA 0.996 57.233 56.287 -0.084 0.000 0.948 43 K CB -0.274 32.218 32.500 -0.013 0.000 0.728 43 K HN 0.200 nan 8.250 nan 0.000 0.448 44 I N 0.773 121.261 120.570 -0.137 0.000 2.867 44 I HA -0.121 4.049 4.170 0.001 0.000 0.265 44 I C 2.342 178.266 176.117 -0.321 0.000 1.162 44 I CA 0.359 61.597 61.300 -0.103 0.000 1.471 44 I CB -0.004 38.065 38.000 0.114 0.000 1.123 44 I HN 0.073 nan 8.210 nan 0.000 0.440 45 K N 1.864 121.773 120.400 -0.818 0.000 2.059 45 K HA -0.209 4.112 4.320 0.001 0.000 0.212 45 K C -0.667 175.667 176.600 -0.444 0.000 1.050 45 K CA 2.001 57.642 56.287 -1.076 0.000 0.927 45 K CB -0.893 30.788 32.500 -1.365 0.000 0.714 45 K HN 0.167 nan 8.250 nan 0.000 0.447 46 P HA -0.130 nan 4.420 nan 0.000 0.221 46 P C 0.830 178.035 177.300 -0.159 0.000 1.145 46 P CA 1.650 64.635 63.100 -0.192 0.000 0.795 46 P CB -0.076 31.534 31.700 -0.150 0.000 0.775 47 T N -4.958 109.506 114.554 -0.151 0.000 3.060 47 T HA 0.127 4.478 4.350 0.001 0.000 0.249 47 T C 0.740 175.321 174.700 -0.199 0.000 1.079 47 T CA 0.033 62.063 62.100 -0.117 0.000 1.013 47 T CB -0.277 68.570 68.868 -0.035 0.000 0.975 47 T HN -0.167 nan 8.240 nan 0.000 0.518 48 I N 2.995 123.437 120.570 -0.214 0.000 2.331 48 I HA 0.411 4.582 4.170 0.001 0.000 0.292 48 I C -2.628 173.263 176.117 -0.376 0.000 0.998 48 I CA -3.351 57.745 61.300 -0.339 0.000 1.267 48 I CB 0.930 38.913 38.000 -0.029 0.000 1.386 48 I HN -0.068 nan 8.210 nan 0.000 0.476 49 P HA 0.151 nan 4.420 nan 0.000 0.262 49 P C 0.939 178.118 177.300 -0.202 0.000 1.199 49 P CA 0.724 63.573 63.100 -0.418 0.000 0.763 49 P CB 0.521 31.880 31.700 -0.568 0.000 0.790 50 G N 3.307 112.039 108.800 -0.114 0.000 2.253 50 G HA2 -0.209 3.751 3.960 0.001 0.000 0.251 50 G HA3 -0.209 3.751 3.960 0.001 0.000 0.251 50 G C 0.929 175.840 174.900 0.019 0.000 0.998 50 G CA 0.317 45.397 45.100 -0.033 0.000 0.621 50 G HN 1.031 nan 8.290 nan 0.000 0.524 51 G N -0.653 108.158 108.800 0.018 0.000 2.168 51 G HA2 -0.229 3.732 3.960 0.001 0.000 0.257 51 G HA3 -0.229 3.732 3.960 0.001 0.000 0.257 51 G C 0.234 175.341 174.900 0.344 0.000 0.997 51 G CA 1.556 46.715 45.100 0.099 0.000 0.708 51 G HN 1.145 nan 8.290 nan 0.000 0.520 52 R N -1.327 119.355 120.500 0.303 0.000 2.808 52 R HA 0.785 5.126 4.340 0.001 0.000 0.272 52 R C -0.369 176.042 176.300 0.185 0.000 0.995 52 R CA -0.959 55.326 56.100 0.309 0.000 0.917 52 R CB 1.537 31.967 30.300 0.216 0.000 1.217 52 R HN 0.140 nan 8.270 nan 0.000 0.471 53 L N 1.938 123.200 121.223 0.066 0.000 2.333 53 L HA 0.613 4.953 4.340 0.001 0.000 0.269 53 L C -2.122 174.901 176.870 0.255 0.000 1.010 53 L CA -2.214 52.649 54.840 0.039 0.000 0.818 53 L CB 2.067 43.885 42.059 -0.401 0.000 1.306 53 L HN 0.368 nan 8.230 nan 0.000 0.430 54 P HA 0.406 nan 4.420 nan 0.000 0.276 54 P C -1.383 175.991 177.300 0.122 0.000 1.244 54 P CA -0.374 62.821 63.100 0.158 0.000 0.801 54 P CB 1.610 33.282 31.700 -0.048 0.000 1.006 55 A N 1.134 124.049 122.820 0.159 0.000 2.498 55 A HA 0.643 4.963 4.320 0.001 0.000 0.298 55 A C -1.265 176.453 177.584 0.223 0.000 1.075 55 A CA -0.660 51.521 52.037 0.241 0.000 0.714 55 A CB 1.584 20.807 19.000 0.371 0.000 1.299 55 A HN 0.291 nan 8.150 nan 0.000 0.407 56 V N 1.957 121.988 119.914 0.195 0.000 2.444 56 V HA 0.436 4.556 4.120 0.001 0.000 0.294 56 V C -0.104 175.957 176.094 -0.055 0.000 1.022 56 V CA -0.592 61.743 62.300 0.060 0.000 0.850 56 V CB 1.690 33.522 31.823 0.015 0.000 0.992 56 V HN 0.870 nan 8.190 nan 0.000 0.426 57 K N 4.200 124.449 120.400 -0.252 0.000 2.265 57 K HA 0.708 5.028 4.320 0.001 0.000 0.267 57 K C -1.429 174.988 176.600 -0.306 0.000 0.994 57 K CA -0.403 55.502 56.287 -0.638 0.000 0.860 57 K CB 1.663 33.593 32.500 -0.950 0.000 1.099 57 K HN 0.491 nan 8.250 nan 0.000 0.448 58 V N 3.642 123.395 119.914 -0.268 0.000 2.409 58 V HA 0.311 4.431 4.120 0.001 0.000 0.291 58 V C -0.494 175.552 176.094 -0.079 0.000 1.020 58 V CA -0.709 61.533 62.300 -0.096 0.000 0.848 58 V CB 1.774 33.573 31.823 -0.040 0.000 0.990 58 V HN 0.808 nan 8.190 nan 0.000 0.430 59 T N 4.114 118.673 114.554 0.009 0.000 2.786 59 T HA 0.411 4.761 4.350 0.001 0.000 0.283 59 T C -0.038 174.719 174.700 0.094 0.000 0.992 59 T CA -0.600 61.534 62.100 0.057 0.000 0.954 59 T CB 1.455 70.355 68.868 0.053 0.000 0.934 59 T HN 0.907 nan 8.240 nan 0.000 0.440 60 D N 2.095 122.530 120.400 0.058 0.000 2.231 60 D HA 0.194 4.834 4.640 0.001 0.000 0.287 60 D C 0.720 176.998 176.300 -0.037 0.000 1.160 60 D CA 0.025 54.050 54.000 0.042 0.000 1.089 60 D CB 0.374 41.242 40.800 0.114 0.000 1.158 60 D HN 0.482 nan 8.370 nan 0.000 0.494 61 D N -3.426 116.879 120.400 -0.159 0.000 2.368 61 D HA -0.073 4.568 4.640 0.001 0.000 0.305 61 D C 1.613 177.660 176.300 -0.421 0.000 1.143 61 D CA -0.009 53.795 54.000 -0.327 0.000 0.847 61 D CB -0.586 40.188 40.800 -0.044 0.000 1.357 61 D HN 0.601 nan 8.370 nan 0.000 0.526 62 H N 1.623 120.487 119.070 -0.344 0.000 2.273 62 H HA 0.196 4.753 4.556 0.001 0.000 0.317 62 H C 1.758 176.961 175.328 -0.209 0.000 1.062 62 H CA 1.616 57.536 56.048 -0.213 0.000 1.419 62 H CB -0.818 28.878 29.762 -0.111 0.000 1.442 62 H HN 0.038 nan 8.280 nan 0.000 0.542 63 G N -0.399 107.702 108.800 -1.165 0.000 2.688 63 G HA2 -0.002 3.959 3.960 0.001 0.000 0.211 63 G HA3 -0.002 3.959 3.960 0.001 0.000 0.211 63 G C 0.889 175.608 174.900 -0.301 0.000 1.399 63 G CA 1.425 46.161 45.100 -0.607 0.000 0.901 63 G HN 0.649 nan 8.290 nan 0.000 0.555 64 H N -3.067 115.858 119.070 -0.242 0.000 4.409 64 H HA 0.005 4.562 4.556 0.001 0.000 0.098 64 H C -0.506 174.755 175.328 -0.112 0.000 1.311 64 H CA 0.154 56.120 56.048 -0.138 0.000 0.747 64 H CB -0.196 29.513 29.762 -0.088 0.000 1.211 64 H HN 0.183 nan 8.280 nan 0.000 0.139 65 V N 4.304 124.258 119.914 0.067 0.000 2.439 65 V HA 0.384 4.505 4.120 0.001 0.000 0.282 65 V C -0.039 176.023 176.094 -0.053 0.000 1.039 65 V CA -0.335 61.937 62.300 -0.046 0.000 0.913 65 V CB 1.601 33.375 31.823 -0.082 0.000 0.983 65 V HN 0.201 nan 8.190 nan 0.000 0.460 66 K N 3.400 123.727 120.400 -0.121 0.000 2.378 66 K HA 0.446 4.766 4.320 0.001 0.000 0.252 66 K C -1.397 175.117 176.600 -0.142 0.000 0.931 66 K CA -0.377 55.879 56.287 -0.053 0.000 0.794 66 K CB 2.378 34.864 32.500 -0.023 0.000 1.181 66 K HN 0.619 nan 8.250 nan 0.000 0.425 67 W N 2.868 124.169 121.300 0.002 0.000 2.520 67 W HA 0.502 5.162 4.660 0.001 0.000 0.323 67 W C 0.063 176.570 176.519 -0.019 0.000 1.062 67 W CA -0.595 56.752 57.345 0.003 0.000 1.215 67 W CB 1.336 30.802 29.460 0.009 0.000 1.340 67 W HN 0.220 nan 8.180 nan 0.000 0.516 68 M N 4.348 124.087 119.600 0.232 0.000 2.395 68 M HA 0.552 5.032 4.480 0.001 0.000 0.307 68 M C -0.796 175.588 176.300 0.140 0.000 1.091 68 M CA -0.647 54.718 55.300 0.108 0.000 0.919 68 M CB 1.720 34.323 32.600 0.005 0.000 1.662 68 M HN 0.195 nan 8.290 nan 0.000 0.440 69 L N 1.164 122.439 121.223 0.087 0.000 2.301 69 L HA 0.700 5.041 4.340 0.001 0.000 0.264 69 L C -0.614 176.283 176.870 0.045 0.000 1.016 69 L CA -0.962 53.926 54.840 0.079 0.000 0.821 69 L CB 1.926 44.026 42.059 0.069 0.000 1.346 69 L HN 0.741 nan 8.230 nan 0.000 0.429 70 E N 0.356 120.584 120.200 0.047 0.000 7.104 70 E HA -0.152 4.199 4.350 0.001 0.000 0.195 70 E C 0.600 177.212 176.600 0.020 0.000 1.022 70 E CA 0.586 57.006 56.400 0.035 0.000 1.596 70 E CB -0.610 29.108 29.700 0.029 0.000 0.920 70 E HN 0.752 nan 8.360 nan 0.000 0.283 71 S N 3.776 119.482 115.700 0.011 0.000 2.359 71 S HA -0.218 4.253 4.470 0.001 0.000 0.223 71 S C 1.863 176.453 174.600 -0.017 0.000 1.039 71 S CA 1.471 59.658 58.200 -0.022 0.000 1.042 71 S CB -0.246 62.924 63.200 -0.049 0.000 0.915 71 S HN 0.545 nan 8.310 nan 0.000 0.439 72 L N 0.985 122.206 121.223 -0.003 0.000 2.418 72 L HA 0.187 4.528 4.340 0.001 0.000 0.218 72 L C 2.988 179.872 176.870 0.024 0.000 1.125 72 L CA 0.595 55.436 54.840 0.003 0.000 0.835 72 L CB -0.662 41.398 42.059 0.003 0.000 0.953 72 L HN 0.485 nan 8.230 nan 0.000 0.454 73 A N 0.774 123.611 122.820 0.028 0.000 1.873 73 A HA -0.164 4.156 4.320 0.001 0.000 0.215 73 A C 2.150 179.768 177.584 0.057 0.000 1.186 73 A CA 1.293 53.355 52.037 0.042 0.000 0.616 73 A CB -0.466 18.549 19.000 0.026 0.000 0.823 73 A HN 0.290 nan 8.150 nan 0.000 0.442 74 I N -0.046 120.544 120.570 0.032 0.000 2.127 74 I HA -0.321 3.850 4.170 0.001 0.000 0.241 74 I C 3.010 179.173 176.117 0.078 0.000 1.075 74 I CA 1.253 62.580 61.300 0.046 0.000 1.334 74 I CB -0.430 37.575 38.000 0.008 0.000 1.040 74 I HN 0.353 nan 8.210 nan 0.000 0.405 75 A N 0.748 123.583 122.820 0.025 0.000 1.883 75 A HA -0.237 4.084 4.320 0.001 0.000 0.217 75 A C 2.408 180.015 177.584 0.039 0.000 1.186 75 A CA 1.776 53.815 52.037 0.005 0.000 0.624 75 A CB -0.654 18.330 19.000 -0.028 0.000 0.822 75 A HN 0.333 nan 8.150 nan 0.000 0.444 76 R N -2.363 118.175 120.500 0.063 0.000 2.096 76 R HA -0.136 4.204 4.340 0.001 0.000 0.235 76 R C 2.183 178.542 176.300 0.098 0.000 1.127 76 R CA 1.640 57.787 56.100 0.079 0.000 0.968 76 R CB -0.501 29.857 30.300 0.097 0.000 0.861 76 R HN 0.731 nan 8.270 nan 0.000 0.440 77 Y N 1.161 121.459 120.300 -0.003 0.000 2.145 77 Y HA -0.191 4.359 4.550 0.001 0.000 0.286 77 Y C 2.137 178.025 175.900 -0.019 0.000 1.145 77 Y CA 1.657 59.748 58.100 -0.014 0.000 1.148 77 Y CB -0.088 38.365 38.460 -0.011 0.000 0.981 77 Y HN -0.075 nan 8.280 nan 0.000 0.507 78 M N -0.326 119.315 119.600 0.068 0.000 2.175 78 M HA -0.160 4.321 4.480 0.001 0.000 0.264 78 M C 2.466 178.769 176.300 0.006 0.000 1.063 78 M CA 1.545 56.849 55.300 0.005 0.000 1.119 78 M CB -0.619 32.019 32.600 0.062 0.000 1.377 78 M HN 0.453 nan 8.290 nan 0.000 0.415 79 A N 0.551 123.366 122.820 -0.007 0.000 1.902 79 A HA -0.189 4.131 4.320 0.001 0.000 0.217 79 A C 2.195 179.742 177.584 -0.061 0.000 1.181 79 A CA 1.848 53.882 52.037 -0.005 0.000 0.623 79 A CB -0.634 18.369 19.000 0.005 0.000 0.818 79 A HN 0.446 nan 8.150 nan 0.000 0.443 80 K N -0.325 120.006 120.400 -0.115 0.000 2.057 80 K HA -0.178 4.143 4.320 0.001 0.000 0.207 80 K C 1.791 178.179 176.600 -0.353 0.000 1.049 80 K CA 1.450 57.626 56.287 -0.185 0.000 0.931 80 K CB -0.107 32.290 32.500 -0.171 0.000 0.714 80 K HN 0.184 nan 8.250 nan 0.000 0.440 81 K N 0.113 120.243 120.400 -0.450 0.000 2.211 81 K HA -0.145 4.175 4.320 0.001 0.000 0.204 81 K C 1.031 177.137 176.600 -0.824 0.000 1.047 81 K CA 1.473 57.377 56.287 -0.639 0.000 0.935 81 K CB -0.225 31.865 32.500 -0.684 0.000 0.728 81 K HN 0.444 nan 8.250 nan 0.000 0.452 82 H N -1.065 117.791 119.070 -0.357 0.000 2.487 82 H HA 0.157 4.713 4.556 0.001 0.000 0.290 82 H C -0.752 174.487 175.328 -0.148 0.000 1.081 82 H CA -0.183 55.715 56.048 -0.251 0.000 1.116 82 H CB -0.138 29.549 29.762 -0.126 0.000 1.560 82 H HN 0.292 nan 8.280 nan 0.000 0.548 83 H N -0.751 118.311 119.070 -0.014 0.000 2.770 83 H HA -0.181 4.376 4.556 0.001 0.000 0.309 83 H C 0.195 175.531 175.328 0.014 0.000 1.206 83 H CA 0.798 56.840 56.048 -0.010 0.000 1.147 83 H CB -1.525 28.229 29.762 -0.013 0.000 1.422 83 H HN 0.515 nan 8.280 nan 0.000 0.420 84 M N -0.212 119.432 119.600 0.072 0.000 2.589 84 M HA 0.216 4.696 4.480 0.001 0.000 0.344 84 M C 0.599 176.933 176.300 0.056 0.000 1.168 84 M CA 0.051 55.387 55.300 0.061 0.000 0.956 84 M CB 0.611 33.234 32.600 0.038 0.000 1.370 84 M HN 0.185 nan 8.290 nan 0.000 0.518 85 M N 0.663 120.306 119.600 0.071 0.000 2.484 85 M HA 0.409 4.890 4.480 0.001 0.000 0.307 85 M C 0.418 176.815 176.300 0.161 0.000 1.149 85 M CA 0.059 55.430 55.300 0.119 0.000 0.972 85 M CB 0.143 32.820 32.600 0.129 0.000 1.400 85 M HN 0.370 nan 8.290 nan 0.000 0.508 86 G N 0.902 109.769 108.800 0.113 0.000 2.650 86 G HA2 -0.117 3.843 3.960 0.001 0.000 0.686 86 G HA3 -0.117 3.843 3.960 0.001 0.000 0.686 86 G C -0.068 174.886 174.900 0.090 0.000 1.205 86 G CA -0.753 44.413 45.100 0.111 0.000 0.781 86 G HN 0.436 nan 8.290 nan 0.000 0.648 87 E N -0.629 119.612 120.200 0.069 0.000 2.452 87 E HA 0.155 4.505 4.350 0.001 0.000 0.197 87 E C 1.336 177.961 176.600 0.041 0.000 1.022 87 E CA 1.027 57.454 56.400 0.045 0.000 0.890 87 E CB 0.594 30.308 29.700 0.024 0.000 0.918 87 E HN 0.872 nan 8.360 nan 0.000 0.496 88 T N -2.459 112.133 114.554 0.064 0.000 2.865 88 T HA 0.200 4.550 4.350 0.001 0.000 0.294 88 T C 0.238 175.002 174.700 0.106 0.000 1.119 88 T CA -0.822 61.316 62.100 0.063 0.000 1.007 88 T CB 1.698 70.600 68.868 0.057 0.000 1.225 88 T HN -0.358 nan 8.240 nan 0.000 0.515 89 D N 0.371 120.832 120.400 0.101 0.000 2.178 89 D HA -0.040 4.600 4.640 0.001 0.000 0.201 89 D C 1.696 178.133 176.300 0.228 0.000 0.980 89 D CA 1.243 55.345 54.000 0.170 0.000 0.842 89 D CB -0.021 40.848 40.800 0.116 0.000 0.948 89 D HN 0.657 nan 8.370 nan 0.000 0.472 90 E N 0.736 121.030 120.200 0.158 0.000 2.107 90 E HA -0.082 4.269 4.350 0.001 0.000 0.191 90 E C 1.941 178.656 176.600 0.191 0.000 0.982 90 E CA 0.603 57.106 56.400 0.172 0.000 0.809 90 E CB -0.117 29.647 29.700 0.108 0.000 0.756 90 E HN 0.404 nan 8.360 nan 0.000 0.459 91 E N -0.453 119.835 120.200 0.147 0.000 2.106 91 E HA -0.198 4.152 4.350 0.001 0.000 0.192 91 E C 1.763 178.441 176.600 0.131 0.000 0.984 91 E CA 0.847 57.316 56.400 0.114 0.000 0.806 91 E CB -0.199 29.556 29.700 0.092 0.000 0.750 91 E HN 0.312 nan 8.360 nan 0.000 0.458 92 Y N 0.709 121.043 120.300 0.056 0.000 2.145 92 Y HA -0.334 4.217 4.550 0.000 0.000 0.286 92 Y C 2.175 178.106 175.900 0.053 0.000 1.145 92 Y CA 1.744 59.871 58.100 0.045 0.000 1.148 92 Y CB -0.692 37.801 38.460 0.055 0.000 0.981 92 Y HN 0.102 nan 8.280 nan 0.000 0.507 93 Y N 0.618 120.837 120.300 -0.136 0.000 2.114 93 Y HA -0.257 4.293 4.550 0.000 0.000 0.282 93 Y C 2.514 178.315 175.900 -0.165 0.000 1.165 93 Y CA 2.162 60.132 58.100 -0.217 0.000 1.148 93 Y CB -0.924 37.491 38.460 -0.074 0.000 0.972 93 Y HN 0.146 nan 8.280 nan 0.000 0.504 94 S N -0.454 115.040 115.700 -0.343 0.000 2.382 94 S HA -0.180 4.290 4.470 0.001 0.000 0.228 94 S C 2.153 176.562 174.600 -0.318 0.000 1.027 94 S CA 1.334 59.304 58.200 -0.382 0.000 0.991 94 S CB -0.724 62.405 63.200 -0.118 0.000 0.823 94 S HN 0.355 nan 8.310 nan 0.000 0.469 95 V N 2.164 121.948 119.914 -0.216 0.000 2.261 95 V HA -0.150 3.970 4.120 0.001 0.000 0.246 95 V C 2.548 178.500 176.094 -0.235 0.000 1.047 95 V CA 1.604 63.805 62.300 -0.165 0.000 1.015 95 V CB -0.528 31.256 31.823 -0.065 0.000 0.642 95 V HN 0.406 nan 8.190 nan 0.000 0.446 96 E N -0.000 119.991 120.200 -0.348 0.000 2.150 96 E HA -0.234 4.116 4.350 0.001 0.000 0.193 96 E C 2.185 178.599 176.600 -0.309 0.000 0.985 96 E CA 1.205 57.407 56.400 -0.330 0.000 0.814 96 E CB -0.207 29.230 29.700 -0.437 0.000 0.752 96 E HN 0.624 nan 8.360 nan 0.000 0.466 97 K N 0.622 120.748 120.400 -0.457 0.000 2.026 97 K HA -0.153 4.167 4.320 0.001 0.000 0.208 97 K C 2.133 178.585 176.600 -0.246 0.000 1.048 97 K CA 0.813 56.859 56.287 -0.402 0.000 0.929 97 K CB -0.091 32.032 32.500 -0.629 0.000 0.713 97 K HN -0.011 nan 8.250 nan 0.000 0.439 98 L N 1.597 122.678 121.223 -0.237 0.000 2.093 98 L HA -0.029 4.312 4.340 0.001 0.000 0.208 98 L C 1.943 178.726 176.870 -0.145 0.000 1.085 98 L CA 1.341 56.074 54.840 -0.178 0.000 0.755 98 L CB -0.310 41.642 42.059 -0.179 0.000 0.904 98 L HN 0.271 nan 8.230 nan 0.000 0.435 99 I N -0.888 119.598 120.570 -0.139 0.000 2.163 99 I HA -0.273 3.898 4.170 0.001 0.000 0.243 99 I C 2.429 178.497 176.117 -0.081 0.000 1.085 99 I CA 1.460 62.700 61.300 -0.101 0.000 1.347 99 I CB -1.040 36.906 38.000 -0.089 0.000 1.044 99 I HN 0.385 nan 8.210 nan 0.000 0.408 100 G N -0.104 108.640 108.800 -0.093 0.000 2.418 100 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 100 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 100 G C 1.564 176.433 174.900 -0.051 0.000 1.158 100 G CA 0.436 45.497 45.100 -0.066 0.000 0.771 100 G HN 0.421 nan 8.290 nan 0.000 0.545 101 Q N 0.198 119.958 119.800 -0.066 0.000 2.046 101 Q HA 0.033 4.373 4.340 0.001 0.000 0.200 101 Q C 3.024 179.006 176.000 -0.030 0.000 0.975 101 Q CA 1.234 57.010 55.803 -0.046 0.000 0.836 101 Q CB -0.273 28.426 28.738 -0.066 0.000 0.896 101 Q HN 0.466 nan 8.270 nan 0.000 0.428 102 A N 1.272 124.058 122.820 -0.056 0.000 1.902 102 A HA -0.200 4.120 4.320 0.001 0.000 0.217 102 A C 1.937 179.525 177.584 0.007 0.000 1.181 102 A CA 1.253 53.263 52.037 -0.045 0.000 0.623 102 A CB -0.300 18.652 19.000 -0.079 0.000 0.818 102 A HN 0.200 nan 8.150 nan 0.000 0.443 103 E N 0.207 120.409 120.200 0.004 0.000 2.150 103 E HA -0.165 4.186 4.350 0.001 0.000 0.193 103 E C 1.265 177.910 176.600 0.074 0.000 0.985 103 E CA 1.158 57.580 56.400 0.037 0.000 0.814 103 E CB -0.322 29.387 29.700 0.015 0.000 0.752 103 E HN 0.543 nan 8.360 nan 0.000 0.466 104 D N 0.120 120.550 120.400 0.050 0.000 2.178 104 D HA -0.098 4.542 4.640 0.001 0.000 0.202 104 D C 2.039 178.421 176.300 0.137 0.000 0.974 104 D CA 0.490 54.533 54.000 0.072 0.000 0.841 104 D CB 0.026 40.843 40.800 0.029 0.000 0.953 104 D HN 0.008 nan 8.370 nan 0.000 0.478 105 V N 0.637 120.624 119.914 0.121 0.000 2.358 105 V HA -0.202 3.919 4.120 0.001 0.000 0.246 105 V C 2.400 178.602 176.094 0.181 0.000 1.047 105 V CA 1.520 63.909 62.300 0.148 0.000 1.035 105 V CB -0.397 31.525 31.823 0.164 0.000 0.658 105 V HN 0.095 nan 8.190 nan 0.000 0.452 106 E N 0.367 120.674 120.200 0.179 0.000 2.097 106 E HA -0.307 4.044 4.350 0.001 0.000 0.196 106 E C 2.065 178.833 176.600 0.280 0.000 1.000 106 E CA 2.069 58.616 56.400 0.245 0.000 0.804 106 E CB -0.454 29.366 29.700 0.200 0.000 0.740 106 E HN 0.803 nan 8.360 nan 0.000 0.454 107 H N -0.075 119.070 119.070 0.125 0.000 2.352 107 H HA -0.097 4.459 4.556 0.001 0.000 0.299 107 H C 1.722 177.122 175.328 0.120 0.000 1.097 107 H CA 2.059 58.165 56.048 0.096 0.000 1.311 107 H CB 0.162 29.951 29.762 0.045 0.000 1.377 107 H HN 0.135 nan 8.280 nan 0.000 0.504 108 E N -0.061 120.227 120.200 0.147 0.000 2.047 108 E HA -0.211 4.139 4.350 0.001 0.000 0.191 108 E C 2.123 178.733 176.600 0.016 0.000 0.987 108 E CA 1.213 57.644 56.400 0.053 0.000 0.799 108 E CB -0.918 28.832 29.700 0.084 0.000 0.752 108 E HN 0.666 nan 8.360 nan 0.000 0.449 109 Y N 1.432 121.716 120.300 -0.026 0.000 2.151 109 Y HA -0.316 4.234 4.550 0.001 0.000 0.284 109 Y C 2.442 178.292 175.900 -0.083 0.000 1.166 109 Y CA 2.387 60.452 58.100 -0.058 0.000 1.163 109 Y CB -0.641 37.801 38.460 -0.029 0.000 0.974 109 Y HN 0.197 nan 8.280 nan 0.000 0.511 110 H N 0.403 119.316 119.070 -0.261 0.000 2.457 110 H HA -0.131 4.426 4.556 0.001 0.000 0.297 110 H C 1.884 176.991 175.328 -0.368 0.000 1.092 110 H CA 2.096 57.935 56.048 -0.349 0.000 1.309 110 H CB -0.076 29.591 29.762 -0.158 0.000 1.382 110 H HN 0.404 nan 8.280 nan 0.000 0.535 111 K N -0.894 119.328 120.400 -0.296 0.000 2.280 111 K HA -0.099 4.221 4.320 0.001 0.000 0.202 111 K C 1.918 178.329 176.600 -0.315 0.000 1.047 111 K CA 1.535 57.655 56.287 -0.279 0.000 0.942 111 K CB 0.073 32.457 32.500 -0.193 0.000 0.739 111 K HN 0.507 nan 8.250 nan 0.000 0.457 112 T N -1.273 113.046 114.554 -0.391 0.000 3.081 112 T HA 0.136 4.486 4.350 0.001 0.000 0.255 112 T C 0.700 175.164 174.700 -0.393 0.000 1.113 112 T CA -0.127 61.764 62.100 -0.349 0.000 1.082 112 T CB -0.130 68.541 68.868 -0.329 0.000 0.939 112 T HN -0.059 nan 8.240 nan 0.000 0.506 113 L N 1.187 122.096 121.223 -0.523 0.000 2.397 113 L HA 0.407 4.748 4.340 0.001 0.000 0.271 113 L C 0.615 177.253 176.870 -0.387 0.000 1.148 113 L CA -0.507 54.039 54.840 -0.491 0.000 0.825 113 L CB 0.183 41.877 42.059 -0.609 0.000 1.117 113 L HN 0.221 nan 8.230 nan 0.000 0.456 114 M N 0.846 120.250 119.600 -0.327 0.000 2.576 114 M HA -0.206 4.275 4.480 0.001 0.000 0.200 114 M C -0.790 175.384 176.300 -0.210 0.000 0.487 114 M CA 1.106 56.245 55.300 -0.268 0.000 0.553 114 M CB -1.453 30.983 32.600 -0.273 0.000 2.042 114 M HN 0.450 nan 8.290 nan 0.000 0.758 115 K N -0.226 120.057 120.400 -0.195 0.000 2.207 115 K HA 0.691 5.011 4.320 0.001 0.000 0.255 115 K C -2.291 174.236 176.600 -0.122 0.000 0.941 115 K CA -1.739 54.457 56.287 -0.152 0.000 0.825 115 K CB 0.932 33.340 32.500 -0.153 0.000 1.119 115 K HN -0.173 nan 8.250 nan 0.000 0.430 116 P HA -0.065 nan 4.420 nan 0.000 0.266 116 P C -0.285 176.973 177.300 -0.071 0.000 1.186 116 P CA 0.037 63.090 63.100 -0.078 0.000 0.767 116 P CB 0.401 32.062 31.700 -0.065 0.000 0.820 117 Q N 2.042 121.806 119.800 -0.060 0.000 3.107 117 Q HA -0.017 4.323 4.340 0.001 0.000 0.268 117 Q C 0.547 176.523 176.000 -0.040 0.000 1.382 117 Q CA 0.935 56.708 55.803 -0.049 0.000 0.927 117 Q CB -0.501 28.213 28.738 -0.039 0.000 1.755 117 Q HN 0.384 nan 8.270 nan 0.000 0.545 118 E N 0.006 120.180 120.200 -0.044 0.000 2.094 118 E HA -0.085 4.266 4.350 0.001 0.000 0.254 118 E C 0.571 177.146 176.600 -0.040 0.000 1.086 118 E CA 0.274 56.653 56.400 -0.036 0.000 1.741 118 E CB -0.060 29.620 29.700 -0.033 0.000 3.572 118 E HN 0.515 nan 8.360 nan 0.000 0.995 119 E N 1.653 121.823 120.200 -0.050 0.000 2.107 119 E HA -0.103 4.248 4.350 0.001 0.000 0.191 119 E C 2.007 178.566 176.600 -0.068 0.000 0.982 119 E CA 0.836 57.202 56.400 -0.056 0.000 0.809 119 E CB 0.162 29.824 29.700 -0.063 0.000 0.756 119 E HN -0.008 nan 8.360 nan 0.000 0.459 120 K N 0.975 121.328 120.400 -0.078 0.000 2.063 120 K HA -0.247 4.074 4.320 0.001 0.000 0.208 120 K C 2.025 178.583 176.600 -0.070 0.000 1.048 120 K CA 1.754 57.986 56.287 -0.092 0.000 0.928 120 K CB -0.086 32.355 32.500 -0.099 0.000 0.713 120 K HN 0.103 nan 8.250 nan 0.000 0.442 121 E N 0.658 120.828 120.200 -0.049 0.000 2.106 121 E HA -0.210 4.141 4.350 0.001 0.000 0.192 121 E C 2.022 178.605 176.600 -0.030 0.000 0.984 121 E CA 1.263 57.643 56.400 -0.032 0.000 0.806 121 E CB 0.087 29.773 29.700 -0.022 0.000 0.750 121 E HN 0.231 nan 8.360 nan 0.000 0.458 122 K N 0.396 120.775 120.400 -0.035 0.000 2.025 122 K HA -0.117 4.203 4.320 0.001 0.000 0.207 122 K C 2.083 178.662 176.600 -0.036 0.000 1.049 122 K CA 1.377 57.646 56.287 -0.030 0.000 0.933 122 K CB -0.088 32.394 32.500 -0.030 0.000 0.714 122 K HN 0.149 nan 8.250 nan 0.000 0.438 123 I N 0.875 121.414 120.570 -0.052 0.000 2.179 123 I HA -0.265 3.906 4.170 0.001 0.000 0.242 123 I C 2.176 178.257 176.117 -0.059 0.000 1.088 123 I CA 1.440 62.703 61.300 -0.062 0.000 1.357 123 I CB -0.576 37.368 38.000 -0.092 0.000 1.051 123 I HN 0.249 nan 8.210 nan 0.000 0.409 124 T N 0.596 115.113 114.554 -0.062 0.000 2.665 124 T HA -0.280 4.070 4.350 0.001 0.000 0.268 124 T C 1.962 176.641 174.700 -0.037 0.000 1.035 124 T CA 1.692 63.759 62.100 -0.055 0.000 1.151 124 T CB -0.251 68.591 68.868 -0.042 0.000 0.862 124 T HN 0.281 nan 8.240 nan 0.000 0.438 125 K N 0.446 120.835 120.400 -0.018 0.000 2.057 125 K HA -0.176 4.144 4.320 0.001 0.000 0.207 125 K C 2.403 179.004 176.600 0.001 0.000 1.049 125 K CA 1.576 57.864 56.287 0.001 0.000 0.931 125 K CB -0.072 32.432 32.500 0.006 0.000 0.714 125 K HN 0.214 nan 8.250 nan 0.000 0.440 126 E N 1.098 121.292 120.200 -0.010 0.000 2.031 126 E HA -0.189 4.162 4.350 0.001 0.000 0.193 126 E C 1.867 178.462 176.600 -0.008 0.000 0.994 126 E CA 1.835 58.231 56.400 -0.006 0.000 0.800 126 E CB -0.227 29.465 29.700 -0.012 0.000 0.752 126 E HN 0.522 nan 8.360 nan 0.000 0.447 127 I N -1.845 118.709 120.570 -0.027 0.000 2.353 127 I HA -0.115 4.056 4.170 0.001 0.000 0.248 127 I C 2.023 178.101 176.117 -0.064 0.000 1.119 127 I CA 1.044 62.322 61.300 -0.037 0.000 1.417 127 I CB -0.321 37.650 38.000 -0.048 0.000 1.078 127 I HN 0.026 nan 8.210 nan 0.000 0.421 128 L N 1.155 122.331 121.223 -0.080 0.000 2.291 128 L HA -0.015 4.325 4.340 0.001 0.000 0.214 128 L C 1.616 178.542 176.870 0.093 0.000 1.120 128 L CA 0.849 55.630 54.840 -0.098 0.000 0.799 128 L CB -0.660 41.336 42.059 -0.106 0.000 0.925 128 L HN 0.385 nan 8.230 nan 0.000 0.446 129 N N -0.498 118.242 118.700 0.068 0.000 2.236 129 N HA 0.067 4.808 4.740 0.001 0.000 0.196 129 N C 1.057 176.603 175.510 0.060 0.000 1.114 129 N CA 0.664 53.763 53.050 0.082 0.000 0.859 129 N CB 1.026 39.549 38.487 0.060 0.000 0.982 129 N HN 0.283 nan 8.380 nan 0.000 0.493 130 G N 0.513 109.337 108.800 0.041 0.000 2.694 130 G HA2 0.085 4.046 3.960 0.001 0.000 0.212 130 G HA3 0.085 4.046 3.960 0.001 0.000 0.212 130 G C 1.091 176.015 174.900 0.040 0.000 2.030 130 G CA 0.037 45.159 45.100 0.036 0.000 0.731 130 G HN -0.058 nan 8.290 nan 0.000 0.795 131 K N -0.048 120.371 120.400 0.031 0.000 2.155 131 K HA 0.043 4.363 4.320 0.001 0.000 0.203 131 K C 2.604 179.227 176.600 0.038 0.000 1.052 131 K CA 0.702 57.014 56.287 0.042 0.000 0.948 131 K CB -0.190 32.341 32.500 0.052 0.000 0.728 131 K HN 0.143 nan 8.250 nan 0.000 0.448 132 V N 1.621 121.527 119.914 -0.013 0.000 2.255 132 V HA -0.193 3.928 4.120 0.001 0.000 0.247 132 V C -1.102 174.953 176.094 -0.066 0.000 1.051 132 V CA 1.843 64.086 62.300 -0.094 0.000 1.018 132 V CB -1.181 30.451 31.823 -0.318 0.000 0.641 132 V HN 0.215 nan 8.190 nan 0.000 0.445 133 P HA -0.120 nan 4.420 nan 0.000 0.216 133 P C 1.925 179.334 177.300 0.182 0.000 1.150 133 P CA 1.306 64.493 63.100 0.145 0.000 0.843 133 P CB -0.100 31.707 31.700 0.179 0.000 0.787 134 V N -0.618 119.373 119.914 0.129 0.000 2.295 134 V HA -0.222 3.899 4.120 0.001 0.000 0.246 134 V C 2.468 178.646 176.094 0.140 0.000 1.049 134 V CA 1.653 64.025 62.300 0.121 0.000 1.024 134 V CB -1.215 30.658 31.823 0.083 0.000 0.648 134 V HN 0.058 nan 8.190 nan 0.000 0.447 135 L N -1.621 119.693 121.223 0.151 0.000 2.083 135 L HA -0.150 4.191 4.340 0.001 0.000 0.209 135 L C 2.406 179.417 176.870 0.235 0.000 1.083 135 L CA 1.408 56.347 54.840 0.165 0.000 0.752 135 L CB -0.600 41.557 42.059 0.163 0.000 0.899 135 L HN 0.233 nan 8.230 nan 0.000 0.433 136 F N 0.575 120.523 119.950 -0.004 0.000 2.171 136 F HA -0.208 4.320 4.527 0.001 0.000 0.300 136 F C 2.421 178.231 175.800 0.017 0.000 1.090 136 F CA 1.395 59.357 58.000 -0.063 0.000 1.293 136 F CB -0.820 38.057 39.000 -0.205 0.000 1.013 136 F HN 0.172 nan 8.300 nan 0.000 0.486 137 N N -0.183 118.680 118.700 0.271 0.000 2.166 137 N HA -0.174 4.567 4.740 0.001 0.000 0.186 137 N C 1.825 177.396 175.510 0.101 0.000 1.019 137 N CA 1.415 54.578 53.050 0.189 0.000 0.856 137 N CB -0.071 38.516 38.487 0.167 0.000 0.993 137 N HN 0.068 nan 8.380 nan 0.000 0.426 138 M N -0.212 119.436 119.600 0.080 0.000 2.132 138 M HA -0.092 4.388 4.480 0.001 0.000 0.263 138 M C 2.045 178.339 176.300 -0.011 0.000 1.065 138 M CA 1.092 56.412 55.300 0.033 0.000 1.122 138 M CB -0.756 31.862 32.600 0.030 0.000 1.365 138 M HN 0.205 nan 8.290 nan 0.000 0.411 139 I N 0.274 120.820 120.570 -0.041 0.000 2.163 139 I HA -0.336 3.834 4.170 0.001 0.000 0.243 139 I C 2.645 178.693 176.117 -0.115 0.000 1.085 139 I CA 1.131 62.354 61.300 -0.128 0.000 1.347 139 I CB -0.459 37.390 38.000 -0.251 0.000 1.044 139 I HN 0.360 nan 8.210 nan 0.000 0.408 140 C N 0.514 119.778 119.300 -0.061 0.000 2.413 140 C HA -0.154 4.306 4.460 0.001 0.000 0.276 140 C C 2.756 177.743 174.990 -0.004 0.000 1.236 140 C CA 0.739 59.749 59.018 -0.012 0.000 1.735 140 C CB -0.997 26.790 27.740 0.078 0.000 2.031 140 C HN 0.490 nan 8.230 nan 0.000 0.474 141 E N 0.852 121.056 120.200 0.007 0.000 2.077 141 E HA -0.125 4.226 4.350 0.001 0.000 0.193 141 E C 2.362 178.955 176.600 -0.011 0.000 0.989 141 E CA 1.189 57.594 56.400 0.009 0.000 0.800 141 E CB -0.571 29.141 29.700 0.020 0.000 0.746 141 E HN 0.581 nan 8.360 nan 0.000 0.452 142 S N 1.030 116.708 115.700 -0.036 0.000 2.359 142 S HA -0.101 4.369 4.470 0.001 0.000 0.224 142 S C 2.153 176.715 174.600 -0.063 0.000 1.035 142 S CA 0.821 58.985 58.200 -0.060 0.000 1.018 142 S CB -0.242 62.898 63.200 -0.099 0.000 0.876 142 S HN 0.193 nan 8.310 nan 0.000 0.448 143 L N 1.067 122.244 121.223 -0.076 0.000 2.046 143 L HA -0.117 4.224 4.340 0.001 0.000 0.208 143 L C 2.394 179.254 176.870 -0.016 0.000 1.077 143 L CA 1.233 56.035 54.840 -0.062 0.000 0.747 143 L CB -0.470 41.540 42.059 -0.082 0.000 0.896 143 L HN 0.241 nan 8.230 nan 0.000 0.432 144 K N -0.004 120.392 120.400 -0.006 0.000 2.211 144 K HA -0.080 4.240 4.320 0.001 0.000 0.203 144 K C 1.986 178.593 176.600 0.011 0.000 1.050 144 K CA 1.073 57.366 56.287 0.010 0.000 0.945 144 K CB -0.283 32.228 32.500 0.017 0.000 0.732 144 K HN 0.396 nan 8.250 nan 0.000 0.451 145 G N 0.838 109.641 108.800 0.004 0.000 2.650 145 G HA2 -0.118 3.842 3.960 0.001 0.000 0.214 145 G HA3 -0.118 3.842 3.960 0.001 0.000 0.214 145 G C 0.507 175.414 174.900 0.011 0.000 1.136 145 G CA -0.141 44.965 45.100 0.010 0.000 0.789 145 G HN 0.175 nan 8.290 nan 0.000 0.536 146 S N 0.266 115.969 115.700 0.006 0.000 2.558 146 S HA 0.180 4.651 4.470 0.001 0.000 0.288 146 S C 1.993 176.604 174.600 0.018 0.000 1.318 146 S CA 0.600 58.806 58.200 0.011 0.000 1.056 146 S CB 0.793 64.002 63.200 0.015 0.000 0.853 146 S HN 0.408 nan 8.310 nan 0.000 0.505 147 T N 1.927 116.493 114.554 0.020 0.000 3.118 147 T HA 0.347 4.697 4.350 0.001 0.000 0.260 147 T C 0.862 175.574 174.700 0.019 0.000 1.139 147 T CA 0.381 62.493 62.100 0.020 0.000 1.085 147 T CB -0.185 68.696 68.868 0.021 0.000 0.934 147 T HN 0.703 nan 8.240 nan 0.000 0.518 148 G N 0.177 108.990 108.800 0.021 0.000 3.058 148 G HA2 0.493 4.453 3.960 0.001 0.000 0.282 148 G HA3 0.493 4.453 3.960 0.001 0.000 0.282 148 G C -0.061 174.854 174.900 0.026 0.000 1.248 148 G CA -0.831 44.281 45.100 0.021 0.000 0.822 148 G HN 0.044 nan 8.290 nan 0.000 0.579 149 K N -0.929 119.485 120.400 0.024 0.000 2.418 149 K HA 0.311 4.631 4.320 0.001 0.000 0.195 149 K C 0.814 177.440 176.600 0.043 0.000 1.035 149 K CA 0.255 56.558 56.287 0.026 0.000 1.003 149 K CB -0.030 32.476 32.500 0.010 0.000 0.793 149 K HN 0.199 nan 8.250 nan 0.000 0.494 150 L N -1.499 119.756 121.223 0.054 0.000 2.585 150 L HA 0.335 4.676 4.340 0.001 0.000 0.260 150 L C 1.520 178.471 176.870 0.136 0.000 1.085 150 L CA -0.471 54.432 54.840 0.104 0.000 0.913 150 L CB 0.403 42.495 42.059 0.056 0.000 1.638 150 L HN -0.111 nan 8.230 nan 0.000 0.531 151 A N -0.144 122.772 122.820 0.160 0.000 1.933 151 A HA 0.045 4.365 4.320 0.001 0.000 0.218 151 A C 0.641 178.223 177.584 -0.003 0.000 1.175 151 A CA 1.171 53.221 52.037 0.021 0.000 0.628 151 A CB -0.173 18.792 19.000 -0.060 0.000 0.814 151 A HN 0.283 nan 8.150 nan 0.000 0.444 152 V N -0.684 119.239 119.914 0.015 0.000 2.445 152 V HA 0.594 4.715 4.120 0.001 0.000 0.283 152 V C 0.621 176.729 176.094 0.023 0.000 1.014 152 V CA -0.222 62.083 62.300 0.008 0.000 0.852 152 V CB 0.021 31.842 31.823 -0.003 0.000 1.021 152 V HN 1.297 nan 8.190 nan 0.000 0.435 153 G N 4.550 113.364 108.800 0.024 0.000 2.569 153 G HA2 -0.210 3.751 3.960 0.001 0.000 0.259 153 G HA3 -0.210 3.751 3.960 0.001 0.000 0.259 153 G C 0.128 175.042 174.900 0.024 0.000 1.263 153 G CA 0.467 45.581 45.100 0.024 0.000 0.928 153 G HN 0.575 nan 8.290 nan 0.000 0.572 154 D N 0.935 121.346 120.400 0.018 0.000 2.398 154 D HA 0.173 4.814 4.640 0.001 0.000 0.210 154 D C 0.908 177.214 176.300 0.011 0.000 1.094 154 D CA 0.565 54.573 54.000 0.014 0.000 0.839 154 D CB 0.370 41.175 40.800 0.008 0.000 0.963 154 D HN 0.404 nan 8.370 nan 0.000 0.506 155 K N 0.461 120.871 120.400 0.016 0.000 2.156 155 K HA 0.423 4.744 4.320 0.001 0.000 0.254 155 K C -0.279 176.334 176.600 0.021 0.000 0.950 155 K CA -0.793 55.504 56.287 0.016 0.000 0.849 155 K CB 2.999 35.511 32.500 0.021 0.000 1.100 155 K HN -0.281 nan 8.250 nan 0.000 0.434 156 V N 2.670 122.593 119.914 0.014 0.000 2.599 156 V HA 0.001 4.122 4.120 0.001 0.000 0.300 156 V C 0.574 176.682 176.094 0.024 0.000 1.034 156 V CA 0.363 62.672 62.300 0.014 0.000 1.115 156 V CB 0.379 32.201 31.823 -0.002 0.000 0.934 156 V HN 1.002 nan 8.190 nan 0.000 0.485 157 T N 2.099 116.669 114.554 0.026 0.000 2.888 157 T HA 0.489 4.839 4.350 0.001 0.000 0.288 157 T C 0.577 175.283 174.700 0.011 0.000 1.063 157 T CA -0.729 61.386 62.100 0.024 0.000 1.010 157 T CB 1.419 70.303 68.868 0.027 0.000 1.214 157 T HN 0.257 nan 8.240 nan 0.000 0.533 158 L N 1.258 122.485 121.223 0.006 0.000 2.127 158 L HA 0.138 4.478 4.340 0.001 0.000 0.211 158 L C 2.708 179.566 176.870 -0.021 0.000 1.089 158 L CA 2.397 57.231 54.840 -0.010 0.000 0.757 158 L CB -1.415 40.641 42.059 -0.005 0.000 0.899 158 L HN 0.928 nan 8.230 nan 0.000 0.434 159 A N -0.773 122.031 122.820 -0.026 0.000 1.908 159 A HA -0.250 4.070 4.320 0.001 0.000 0.218 159 A C 2.019 179.580 177.584 -0.039 0.000 1.181 159 A CA 1.974 53.978 52.037 -0.055 0.000 0.627 159 A CB -0.816 18.138 19.000 -0.077 0.000 0.818 159 A HN 0.563 nan 8.150 nan 0.000 0.445 160 D N -0.001 120.414 120.400 0.026 0.000 2.149 160 D HA -0.138 4.503 4.640 0.001 0.000 0.198 160 D C 1.950 178.305 176.300 0.092 0.000 0.990 160 D CA 1.378 55.462 54.000 0.140 0.000 0.839 160 D CB -0.211 40.687 40.800 0.164 0.000 0.948 160 D HN 0.509 nan 8.370 nan 0.000 0.460 161 L N 0.339 121.574 121.223 0.020 0.000 2.127 161 L HA -0.068 4.272 4.340 0.001 0.000 0.203 161 L C 2.649 179.501 176.870 -0.030 0.000 1.080 161 L CA 0.335 55.170 54.840 -0.007 0.000 0.768 161 L CB -0.431 41.607 42.059 -0.036 0.000 0.924 161 L HN -0.122 nan 8.230 nan 0.000 0.444 162 V N 0.410 120.298 119.914 -0.043 0.000 2.332 162 V HA -0.297 3.823 4.120 0.001 0.000 0.248 162 V C 2.467 178.518 176.094 -0.073 0.000 1.055 162 V CA 1.758 64.022 62.300 -0.059 0.000 1.038 162 V CB -0.424 31.364 31.823 -0.058 0.000 0.651 162 V HN 0.311 nan 8.190 nan 0.000 0.450 163 L N 0.941 122.114 121.223 -0.082 0.000 2.017 163 L HA -0.148 4.192 4.340 0.001 0.000 0.208 163 L C 2.298 179.112 176.870 -0.093 0.000 1.073 163 L CA 2.369 57.131 54.840 -0.129 0.000 0.745 163 L CB -0.672 41.248 42.059 -0.233 0.000 0.894 163 L HN 0.500 nan 8.230 nan 0.000 0.432 164 I N -2.610 117.947 120.570 -0.020 0.000 2.394 164 I HA -0.107 4.063 4.170 0.001 0.000 0.251 164 I C 2.372 178.447 176.117 -0.070 0.000 1.136 164 I CA 1.335 62.626 61.300 -0.016 0.000 1.425 164 I CB -1.017 37.001 38.000 0.031 0.000 1.079 164 I HN 0.186 nan 8.210 nan 0.000 0.425 165 A N 1.990 124.755 122.820 -0.092 0.000 1.902 165 A HA -0.149 4.172 4.320 0.001 0.000 0.217 165 A C 2.533 179.964 177.584 -0.255 0.000 1.181 165 A CA 2.573 54.506 52.037 -0.173 0.000 0.623 165 A CB -1.219 17.691 19.000 -0.151 0.000 0.818 165 A HN 0.550 nan 8.150 nan 0.000 0.443 166 V N -1.670 118.151 119.914 -0.156 0.000 2.453 166 V HA -0.132 3.988 4.120 0.001 0.000 0.247 166 V C 2.070 178.119 176.094 -0.075 0.000 1.048 166 V CA 1.630 63.864 62.300 -0.109 0.000 1.049 166 V CB -0.762 31.044 31.823 -0.027 0.000 0.672 166 V HN 0.378 nan 8.190 nan 0.000 0.457 167 I N 1.417 121.943 120.570 -0.074 0.000 2.264 167 I HA -0.177 3.994 4.170 0.001 0.000 0.248 167 I C 2.376 178.490 176.117 -0.004 0.000 1.111 167 I CA 1.879 63.171 61.300 -0.014 0.000 1.382 167 I CB -1.571 36.392 38.000 -0.062 0.000 1.060 167 I HN 0.356 nan 8.210 nan 0.000 0.418 168 D N -0.257 120.100 120.400 -0.072 0.000 2.178 168 D HA -0.184 4.456 4.640 0.001 0.000 0.201 168 D C 2.160 178.428 176.300 -0.054 0.000 0.980 168 D CA 1.250 55.207 54.000 -0.071 0.000 0.842 168 D CB -0.322 40.402 40.800 -0.127 0.000 0.948 168 D HN 0.516 nan 8.370 nan 0.000 0.472 169 H N -0.543 118.405 119.070 -0.203 0.000 2.389 169 H HA -0.029 4.527 4.556 0.001 0.000 0.299 169 H C 2.186 177.381 175.328 -0.222 0.000 1.081 169 H CA 0.492 56.279 56.048 -0.435 0.000 1.345 169 H CB 0.406 29.555 29.762 -1.021 0.000 1.393 169 H HN -0.055 nan 8.280 nan 0.000 0.520 170 V N 0.659 120.579 119.914 0.011 0.000 2.343 170 V HA -0.273 3.847 4.120 0.001 0.000 0.247 170 V C 2.652 178.757 176.094 0.018 0.000 1.051 170 V CA 2.233 64.523 62.300 -0.017 0.000 1.036 170 V CB -0.737 31.072 31.823 -0.024 0.000 0.654 170 V HN 0.687 nan 8.190 nan 0.000 0.451 171 T N -2.974 111.628 114.554 0.081 0.000 3.035 171 T HA -0.151 4.199 4.350 0.001 0.000 0.268 171 T C 1.454 176.217 174.700 0.106 0.000 1.109 171 T CA 1.164 63.333 62.100 0.116 0.000 1.119 171 T CB -0.379 68.566 68.868 0.128 0.000 0.900 171 T HN 0.386 nan 8.240 nan 0.000 0.503 172 D N 1.643 122.110 120.400 0.111 0.000 2.117 172 D HA 0.001 4.641 4.640 0.001 0.000 0.197 172 D C 2.032 178.412 176.300 0.133 0.000 0.987 172 D CA 0.861 54.946 54.000 0.143 0.000 0.829 172 D CB -0.252 40.681 40.800 0.221 0.000 0.961 172 D HN 0.396 nan 8.370 nan 0.000 0.460 173 L N -0.531 120.766 121.223 0.123 0.000 2.109 173 L HA -0.028 4.312 4.340 0.001 0.000 0.207 173 L C 0.438 177.343 176.870 0.058 0.000 1.086 173 L CA 0.686 55.574 54.840 0.080 0.000 0.760 173 L CB 0.079 42.166 42.059 0.047 0.000 0.910 173 L HN -0.061 nan 8.230 nan 0.000 0.437 174 D N -1.064 119.380 120.400 0.073 0.000 2.365 174 D HA 0.134 4.774 4.640 0.001 0.000 0.235 174 D C 0.391 176.786 176.300 0.158 0.000 1.368 174 D CA -0.327 53.742 54.000 0.117 0.000 1.001 174 D CB 1.120 42.014 40.800 0.156 0.000 1.364 174 D HN -0.181 nan 8.370 nan 0.000 0.577 175 K N 1.374 121.851 120.400 0.129 0.000 2.281 175 K HA 0.003 4.323 4.320 0.001 0.000 0.203 175 K C 1.653 178.346 176.600 0.155 0.000 1.046 175 K CA 1.218 57.583 56.287 0.129 0.000 0.938 175 K CB 0.216 32.773 32.500 0.096 0.000 0.737 175 K HN 0.426 nan 8.250 nan 0.000 0.458 176 G N -0.637 108.260 108.800 0.162 0.000 3.189 176 G HA2 -0.103 3.857 3.960 0.001 0.000 0.225 176 G HA3 -0.103 3.857 3.960 0.001 0.000 0.225 176 G C 0.876 175.894 174.900 0.198 0.000 1.159 176 G CA -0.414 44.778 45.100 0.153 0.000 0.763 176 G HN 0.155 nan 8.290 nan 0.000 0.549 177 F N 0.868 120.883 119.950 0.109 0.000 2.161 177 F HA 0.026 4.554 4.527 0.001 0.000 0.300 177 F C 1.846 177.786 175.800 0.234 0.000 1.089 177 F CA 1.178 59.252 58.000 0.123 0.000 1.282 177 F CB 0.318 39.355 39.000 0.063 0.000 1.010 177 F HN 0.081 nan 8.300 nan 0.000 0.485 178 L N -0.637 120.786 121.223 0.335 0.000 2.640 178 L HA 0.151 4.492 4.340 0.001 0.000 0.230 178 L C 0.563 177.662 176.870 0.383 0.000 1.123 178 L CA 0.175 55.262 54.840 0.411 0.000 0.900 178 L CB -0.540 41.759 42.059 0.399 0.000 1.146 178 L HN -0.242 nan 8.230 nan 0.000 0.484 179 T N 0.869 115.549 114.554 0.210 0.000 2.829 179 T HA 0.317 4.668 4.350 0.001 0.000 0.293 179 T C 1.311 176.040 174.700 0.048 0.000 0.970 179 T CA 0.815 62.984 62.100 0.115 0.000 1.168 179 T CB 0.433 69.345 68.868 0.073 0.000 0.911 179 T HN 0.548 nan 8.240 nan 0.000 0.535 180 G N 3.141 111.941 108.800 -0.001 0.000 2.166 180 G HA2 -0.254 3.706 3.960 0.001 0.000 0.260 180 G HA3 -0.254 3.706 3.960 0.001 0.000 0.260 180 G C 0.104 174.984 174.900 -0.034 0.000 0.986 180 G CA 0.487 45.565 45.100 -0.037 0.000 0.683 180 G HN 0.658 nan 8.290 nan 0.000 0.527 181 K N -2.032 118.387 120.400 0.033 0.000 2.409 181 K HA 0.554 4.874 4.320 0.001 0.000 0.252 181 K C 0.105 176.790 176.600 0.143 0.000 1.036 181 K CA -1.302 54.936 56.287 -0.081 0.000 0.871 181 K CB 1.336 33.645 32.500 -0.320 0.000 1.374 181 K HN 0.249 nan 8.250 nan 0.000 0.459 182 Y N -0.600 119.780 120.300 0.134 0.000 3.001 182 Y HA -0.186 4.365 4.550 0.001 0.000 0.199 182 Y C -1.723 174.291 175.900 0.189 0.000 1.320 182 Y CA -0.518 57.663 58.100 0.135 0.000 0.974 182 Y CB -1.615 36.919 38.460 0.123 0.000 1.291 182 Y HN 0.548 nan 8.280 nan 0.000 0.465 183 P HA -0.169 nan 4.420 nan 0.000 0.218 183 P C 1.133 178.553 177.300 0.200 0.000 1.148 183 P CA 1.777 65.023 63.100 0.244 0.000 0.822 183 P CB 0.353 32.125 31.700 0.120 0.000 0.784 184 E N -0.264 120.025 120.200 0.148 0.000 2.110 184 E HA -0.106 4.244 4.350 0.001 0.000 0.193 184 E C 2.131 178.779 176.600 0.080 0.000 0.988 184 E CA 0.863 57.323 56.400 0.100 0.000 0.804 184 E CB -0.953 28.787 29.700 0.068 0.000 0.745 184 E HN 0.308 nan 8.360 nan 0.000 0.458 185 I N 0.377 120.968 120.570 0.035 0.000 2.286 185 I HA -0.235 3.936 4.170 0.001 0.000 0.245 185 I C 2.133 178.223 176.117 -0.046 0.000 1.104 185 I CA 0.990 62.241 61.300 -0.082 0.000 1.397 185 I CB -0.361 37.494 38.000 -0.242 0.000 1.072 185 I HN 0.233 nan 8.210 nan 0.000 0.417 186 H N 0.777 119.910 119.070 0.105 0.000 2.353 186 H HA -0.170 4.386 4.556 0.000 0.000 0.300 186 H C 2.134 177.500 175.328 0.063 0.000 1.090 186 H CA 1.422 57.520 56.048 0.084 0.000 1.327 186 H CB -0.147 29.663 29.762 0.079 0.000 1.383 186 H HN 0.108 nan 8.280 nan 0.000 0.508 187 K N 0.686 121.197 120.400 0.185 0.000 2.057 187 K HA -0.146 4.175 4.320 0.001 0.000 0.207 187 K C 2.223 178.869 176.600 0.076 0.000 1.049 187 K CA 1.254 57.608 56.287 0.111 0.000 0.931 187 K CB -0.681 31.877 32.500 0.096 0.000 0.714 187 K HN 0.421 nan 8.250 nan 0.000 0.440 188 H N 0.227 119.304 119.070 0.012 0.000 2.319 188 H HA -0.149 4.407 4.556 0.000 0.000 0.299 188 H C 2.137 177.459 175.328 -0.010 0.000 1.092 188 H CA 2.209 58.249 56.048 -0.014 0.000 1.302 188 H CB 0.078 29.812 29.762 -0.047 0.000 1.373 188 H HN 0.197 nan 8.280 nan 0.000 0.497 189 R N 0.611 121.058 120.500 -0.088 0.000 2.081 189 R HA -0.139 4.202 4.340 0.001 0.000 0.235 189 R C 2.584 178.820 176.300 -0.106 0.000 1.131 189 R CA 1.774 57.802 56.100 -0.120 0.000 0.960 189 R CB -0.200 30.110 30.300 0.017 0.000 0.856 189 R HN 0.503 nan 8.270 nan 0.000 0.436 190 E N 0.200 120.379 120.200 -0.036 0.000 2.051 190 E HA -0.221 4.130 4.350 0.001 0.000 0.192 190 E C 1.486 178.052 176.600 -0.057 0.000 0.991 190 E CA 1.769 58.155 56.400 -0.023 0.000 0.799 190 E CB -0.104 29.605 29.700 0.014 0.000 0.748 190 E HN 0.509 nan 8.360 nan 0.000 0.449 191 N N 0.026 118.676 118.700 -0.083 0.000 2.120 191 N HA -0.167 4.573 4.740 0.001 0.000 0.188 191 N C 1.945 177.380 175.510 -0.125 0.000 1.024 191 N CA 0.815 53.813 53.050 -0.087 0.000 0.852 191 N CB -0.096 38.347 38.487 -0.074 0.000 1.003 191 N HN 0.119 nan 8.380 nan 0.000 0.424 192 L N 1.487 122.573 121.223 -0.228 0.000 2.017 192 L HA -0.084 4.256 4.340 0.001 0.000 0.208 192 L C 1.840 178.646 176.870 -0.107 0.000 1.073 192 L CA 1.424 56.138 54.840 -0.209 0.000 0.745 192 L CB -0.466 41.392 42.059 -0.334 0.000 0.894 192 L HN 0.184 nan 8.230 nan 0.000 0.432 193 L N -0.700 120.471 121.223 -0.088 0.000 2.083 193 L HA -0.154 4.187 4.340 0.001 0.000 0.209 193 L C 2.613 179.464 176.870 -0.032 0.000 1.083 193 L CA 1.051 55.865 54.840 -0.043 0.000 0.752 193 L CB -0.889 41.153 42.059 -0.028 0.000 0.899 193 L HN 0.385 nan 8.230 nan 0.000 0.433 194 A N -0.978 121.820 122.820 -0.037 0.000 1.969 194 A HA -0.132 4.188 4.320 0.001 0.000 0.218 194 A C 2.452 180.021 177.584 -0.024 0.000 1.169 194 A CA 1.797 53.819 52.037 -0.025 0.000 0.635 194 A CB -0.329 18.658 19.000 -0.023 0.000 0.810 194 A HN 0.353 nan 8.150 nan 0.000 0.445 195 S N -1.177 114.502 115.700 -0.034 0.000 2.470 195 S HA 0.090 4.560 4.470 0.001 0.000 0.225 195 S C 0.953 175.539 174.600 -0.023 0.000 1.006 195 S CA 0.813 58.996 58.200 -0.028 0.000 0.934 195 S CB 0.039 63.218 63.200 -0.036 0.000 0.778 195 S HN 0.446 nan 8.310 nan 0.000 0.517 196 S N 1.673 117.359 115.700 -0.024 0.000 2.389 196 S HA 0.331 4.801 4.470 0.001 0.000 0.201 196 S C -2.238 172.358 174.600 -0.007 0.000 1.422 196 S CA -1.599 56.590 58.200 -0.017 0.000 1.216 196 S CB 0.944 64.131 63.200 -0.022 0.000 1.130 196 S HN 0.000 nan 8.310 nan 0.000 0.465 197 P HA -0.120 nan 4.420 nan 0.000 0.218 197 P C 1.281 178.589 177.300 0.014 0.000 1.148 197 P CA 0.833 63.935 63.100 0.003 0.000 0.822 197 P CB 0.176 31.876 31.700 0.000 0.000 0.784 198 R N -0.818 119.688 120.500 0.011 0.000 2.073 198 R HA -0.101 4.239 4.340 0.001 0.000 0.234 198 R C 2.435 178.770 176.300 0.057 0.000 1.134 198 R CA 1.021 57.134 56.100 0.021 0.000 0.952 198 R CB -1.109 29.188 30.300 -0.006 0.000 0.850 198 R HN 0.130 nan 8.270 nan 0.000 0.433 199 L N 0.482 121.730 121.223 0.042 0.000 2.056 199 L HA -0.077 4.263 4.340 0.001 0.000 0.207 199 L C 2.236 179.174 176.870 0.113 0.000 1.078 199 L CA 1.809 56.702 54.840 0.088 0.000 0.749 199 L CB -0.572 41.508 42.059 0.035 0.000 0.901 199 L HN 0.163 nan 8.230 nan 0.000 0.433 200 A N -0.543 122.310 122.820 0.054 0.000 1.892 200 A HA -0.303 4.018 4.320 0.001 0.000 0.218 200 A C 2.473 180.080 177.584 0.038 0.000 1.188 200 A CA 2.234 54.291 52.037 0.034 0.000 0.631 200 A CB -0.702 18.306 19.000 0.013 0.000 0.822 200 A HN 0.459 nan 8.150 nan 0.000 0.447 201 K N -1.709 118.720 120.400 0.049 0.000 2.026 201 K HA -0.210 4.110 4.320 0.001 0.000 0.208 201 K C 1.991 178.625 176.600 0.055 0.000 1.048 201 K CA 1.866 58.178 56.287 0.041 0.000 0.929 201 K CB -0.447 32.078 32.500 0.042 0.000 0.713 201 K HN 0.535 nan 8.250 nan 0.000 0.439 202 Y N 1.838 122.132 120.300 -0.011 0.000 2.128 202 Y HA -0.232 4.318 4.550 0.001 0.000 0.284 202 Y C 1.933 177.828 175.900 -0.007 0.000 1.154 202 Y CA 1.712 59.809 58.100 -0.005 0.000 1.149 202 Y CB -0.430 38.033 38.460 0.006 0.000 0.976 202 Y HN 0.020 nan 8.280 nan 0.000 0.505 203 L N -0.102 121.052 121.223 -0.116 0.000 2.083 203 L HA -0.214 4.127 4.340 0.001 0.000 0.209 203 L C 2.772 179.537 176.870 -0.176 0.000 1.083 203 L CA 1.652 56.376 54.840 -0.194 0.000 0.752 203 L CB -0.840 41.204 42.059 -0.024 0.000 0.899 203 L HN 0.425 nan 8.230 nan 0.000 0.433 204 S N -0.815 114.822 115.700 -0.105 0.000 2.428 204 S HA -0.127 4.343 4.470 0.001 0.000 0.230 204 S C 1.410 175.950 174.600 -0.100 0.000 1.014 204 S CA 1.362 59.516 58.200 -0.078 0.000 0.957 204 S CB -0.399 62.776 63.200 -0.040 0.000 0.784 204 S HN 0.505 nan 8.310 nan 0.000 0.499 205 N N 0.268 118.884 118.700 -0.141 0.000 2.254 205 N HA 0.232 4.972 4.740 0.001 0.000 0.190 205 N C 0.366 175.768 175.510 -0.180 0.000 1.107 205 N CA -0.282 52.693 53.050 -0.126 0.000 0.869 205 N CB 0.201 38.639 38.487 -0.082 0.000 0.983 205 N HN 0.324 nan 8.380 nan 0.000 0.487 206 R N 2.591 122.910 120.500 -0.302 0.000 2.522 206 R HA 0.092 4.432 4.340 0.001 0.000 0.284 206 R C -2.189 174.009 176.300 -0.170 0.000 1.032 206 R CA -1.122 54.776 56.100 -0.337 0.000 1.049 206 R CB 0.327 30.330 30.300 -0.495 0.000 0.956 206 R HN -0.000 nan 8.270 nan 0.000 0.422 207 P HA 0.075 nan 4.420 nan 0.000 0.271 207 P C -1.217 176.046 177.300 -0.063 0.000 1.216 207 P CA -0.298 62.763 63.100 -0.067 0.000 0.776 207 P CB 1.072 32.747 31.700 -0.041 0.000 0.881 208 A N 2.842 125.638 122.820 -0.040 0.000 2.454 208 A HA 0.529 4.849 4.320 0.001 0.000 0.260 208 A C 0.609 178.182 177.584 -0.018 0.000 1.106 208 A CA 0.112 52.133 52.037 -0.026 0.000 0.780 208 A CB -0.494 18.502 19.000 -0.007 0.000 1.044 208 A HN 0.662 nan 8.150 nan 0.000 0.498 209 T N 0.329 114.868 114.554 -0.025 0.000 2.906 209 T HA 0.694 5.044 4.350 0.001 0.000 0.295 209 T C -2.098 172.615 174.700 0.022 0.000 1.061 209 T CA -1.252 60.826 62.100 -0.036 0.000 1.000 209 T CB 1.845 70.617 68.868 -0.159 0.000 1.103 209 T HN 0.365 nan 8.240 nan 0.000 0.486 210 P HA 0.189 nan 4.420 nan 0.000 0.236 210 P C -0.076 177.446 177.300 0.370 0.000 1.177 210 P CA 0.351 63.584 63.100 0.222 0.000 0.773 210 P CB -0.187 31.673 31.700 0.267 0.000 0.878 211 F N 0.000 120.086 119.950 0.227 0.000 2.286 211 F HA 0.000 4.527 4.527 0.001 0.000 0.279 211 F CA 0.000 58.205 58.000 0.341 0.000 1.383 211 F CB 0.000 39.175 39.000 0.292 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574