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 1mug_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVEDILAPGL RVVFCGINPG LSSAGTGFPF AHPANRFWKV IYQAGFTDRQ DATA SEQUENCE LKPQEAQHLL DYRCGVTKLV DRPTVQANEV SKQELHAGGR KLIEKIEDYQ DATA SEQUENCE PQALAILGKQ AYEQGFSQRG AQWGKQTLTI GSTQIWVLPN PSGLSRVSLE DATA SEQUENCE KLVEAYRELD QALVV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.248 176.300 -0.086 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.066 0.000 0.988 1 M CB 0.000 32.568 32.600 -0.053 0.000 1.302 2 V N 1.521 121.390 119.914 -0.075 0.000 2.328 2 V HA 0.329 4.449 4.120 0.000 0.000 0.278 2 V C 0.175 176.237 176.094 -0.053 0.000 1.021 2 V CA -0.435 61.819 62.300 -0.076 0.000 0.838 2 V CB 1.341 33.118 31.823 -0.076 0.000 0.999 2 V HN 0.853 nan 8.190 nan 0.000 0.447 3 E N 3.108 123.283 120.200 -0.043 0.000 2.343 3 E HA 0.164 4.514 4.350 0.000 0.000 0.269 3 E C -0.590 176.007 176.600 -0.005 0.000 1.047 3 E CA -0.790 55.597 56.400 -0.021 0.000 0.874 3 E CB 0.868 30.559 29.700 -0.015 0.000 1.033 3 E HN 0.645 nan 8.360 nan 0.000 0.409 4 D N 2.333 122.726 120.400 -0.010 0.000 2.382 4 D HA 0.160 4.800 4.640 0.000 0.000 0.240 4 D C -0.288 176.006 176.300 -0.010 0.000 1.146 4 D CA 0.454 54.442 54.000 -0.019 0.000 0.897 4 D CB 0.579 41.352 40.800 -0.046 0.000 1.197 4 D HN 0.329 nan 8.370 nan 0.000 0.432 5 I N 2.805 123.373 120.570 -0.004 0.000 2.464 5 I HA 0.265 4.435 4.170 0.000 0.000 0.277 5 I C -0.607 175.475 176.117 -0.058 0.000 1.040 5 I CA -0.265 61.045 61.300 0.017 0.000 1.153 5 I CB 0.445 38.510 38.000 0.109 0.000 1.274 5 I HN -0.001 nan 8.210 nan 0.000 0.469 6 L N 5.154 126.281 121.223 -0.161 0.000 2.424 6 L HA 0.986 5.326 4.340 0.000 0.000 0.258 6 L C -0.469 176.273 176.870 -0.213 0.000 0.995 6 L CA -0.572 54.039 54.840 -0.381 0.000 0.821 6 L CB 2.332 43.781 42.059 -1.018 0.000 1.383 6 L HN 0.615 nan 8.230 nan 0.000 0.410 7 A N 1.832 124.613 122.820 -0.066 0.000 2.540 7 A HA 0.908 5.228 4.320 0.000 0.000 0.291 7 A C -3.027 174.732 177.584 0.290 0.000 1.083 7 A CA -0.960 51.197 52.037 0.200 0.000 0.650 7 A CB 1.615 20.681 19.000 0.110 0.000 1.292 7 A HN 0.357 nan 8.150 nan 0.000 0.435 8 P HA 0.461 nan 4.420 nan 0.000 0.278 8 P C 0.791 178.162 177.300 0.118 0.000 1.266 8 P CA 1.296 64.502 63.100 0.177 0.000 0.807 8 P CB 0.849 32.613 31.700 0.107 0.000 1.094 9 G N -0.393 108.464 108.800 0.096 0.000 2.153 9 G HA2 -0.224 3.737 3.960 0.000 0.000 0.252 9 G HA3 -0.224 3.737 3.960 0.000 0.000 0.252 9 G C -0.028 174.916 174.900 0.074 0.000 0.994 9 G CA -0.060 45.084 45.100 0.073 0.000 0.698 9 G HN 0.436 nan 8.290 nan 0.000 0.521 10 L N -0.813 120.458 121.223 0.080 0.000 2.417 10 L HA 0.384 4.725 4.340 0.000 0.000 0.268 10 L C 2.062 178.962 176.870 0.051 0.000 1.158 10 L CA -0.699 54.183 54.840 0.069 0.000 0.819 10 L CB 0.493 42.586 42.059 0.057 0.000 1.112 10 L HN 0.129 nan 8.230 nan 0.000 0.458 11 R N 1.368 121.902 120.500 0.057 0.000 2.055 11 R HA 0.127 4.467 4.340 0.000 0.000 0.226 11 R C -0.365 175.916 176.300 -0.032 0.000 1.135 11 R CA 0.843 56.968 56.100 0.042 0.000 0.959 11 R CB 0.136 30.497 30.300 0.101 0.000 0.854 11 R HN 0.407 nan 8.270 nan 0.000 0.431 12 V N 0.891 120.749 119.914 -0.094 0.000 2.841 12 V HA 0.293 4.413 4.120 0.000 0.000 0.310 12 V C -0.778 175.105 176.094 -0.351 0.000 1.090 12 V CA -0.854 61.245 62.300 -0.335 0.000 0.930 12 V CB 2.555 33.937 31.823 -0.734 0.000 1.014 12 V HN -0.145 nan 8.190 nan 0.000 0.425 13 V N 4.459 124.174 119.914 -0.332 0.000 2.357 13 V HA 0.490 4.610 4.120 0.000 0.000 0.284 13 V C -0.724 175.219 176.094 -0.251 0.000 1.018 13 V CA -0.390 61.803 62.300 -0.178 0.000 0.841 13 V CB 1.263 33.049 31.823 -0.062 0.000 0.991 13 V HN 0.655 nan 8.190 nan 0.000 0.437 14 F N 3.758 123.719 119.950 0.019 0.000 2.420 14 F HA 0.479 5.006 4.527 0.000 0.000 0.352 14 F C 0.450 176.296 175.800 0.075 0.000 1.108 14 F CA -0.229 57.797 58.000 0.045 0.000 1.162 14 F CB 1.113 40.184 39.000 0.117 0.000 1.118 14 F HN 0.469 nan 8.300 nan 0.000 0.510 15 C N 4.293 123.745 119.300 0.254 0.000 2.346 15 C HA 0.835 5.295 4.460 0.000 0.000 0.326 15 C C 0.474 175.584 174.990 0.201 0.000 1.224 15 C CA -0.330 58.800 59.018 0.186 0.000 1.408 15 C CB -0.536 27.295 27.740 0.153 0.000 2.089 15 C HN 0.994 nan 8.230 nan 0.000 0.456 16 G N 4.144 113.030 108.800 0.142 0.000 2.537 16 G HA2 0.501 4.462 3.960 0.000 0.000 0.297 16 G HA3 0.501 4.462 3.960 0.000 0.000 0.297 16 G C 0.514 175.452 174.900 0.065 0.000 1.310 16 G CA -0.512 44.659 45.100 0.118 0.000 1.027 16 G HN 0.654 nan 8.290 nan 0.000 0.505 17 I N 0.718 121.323 120.570 0.058 0.000 2.162 17 I HA 0.090 4.260 4.170 0.000 0.000 0.238 17 I C 1.050 177.166 176.117 -0.001 0.000 1.076 17 I CA 1.199 62.526 61.300 0.045 0.000 1.353 17 I CB -0.345 37.690 38.000 0.057 0.000 1.063 17 I HN 0.712 nan 8.210 nan 0.000 0.408 18 N N -1.316 117.361 118.700 -0.037 0.000 3.227 18 N HA 0.274 5.014 4.740 0.000 0.000 0.241 18 N C -3.187 172.263 175.510 -0.099 0.000 1.480 18 N CA -1.377 51.638 53.050 -0.059 0.000 0.886 18 N CB 0.615 39.084 38.487 -0.031 0.000 1.406 18 N HN -0.302 nan 8.380 nan 0.000 0.514 19 P HA 0.360 nan 4.420 nan 0.000 0.286 19 P C 0.364 177.628 177.300 -0.060 0.000 1.269 19 P CA -0.015 63.021 63.100 -0.108 0.000 0.787 19 P CB 0.771 32.417 31.700 -0.090 0.000 0.920 20 G N 1.613 110.384 108.800 -0.049 0.000 2.621 20 G HA2 0.139 4.099 3.960 0.000 0.000 0.271 20 G HA3 0.139 4.099 3.960 0.000 0.000 0.271 20 G C 0.933 175.840 174.900 0.011 0.000 1.236 20 G CA -0.667 44.427 45.100 -0.010 0.000 0.958 20 G HN 0.446 nan 8.290 nan 0.000 0.512 21 L N -0.275 120.968 121.223 0.032 0.000 2.093 21 L HA -0.105 4.235 4.340 0.000 0.000 0.208 21 L C 3.165 180.069 176.870 0.056 0.000 1.085 21 L CA 1.269 56.132 54.840 0.038 0.000 0.755 21 L CB -0.427 41.657 42.059 0.042 0.000 0.904 21 L HN 0.479 nan 8.230 nan 0.000 0.435 22 S N -0.431 115.330 115.700 0.103 0.000 2.368 22 S HA -0.160 4.311 4.470 0.000 0.000 0.225 22 S C 2.220 176.875 174.600 0.092 0.000 1.030 22 S CA 1.531 59.799 58.200 0.113 0.000 0.999 22 S CB -0.123 63.183 63.200 0.176 0.000 0.844 22 S HN 0.357 nan 8.310 nan 0.000 0.459 23 S N 1.873 117.619 115.700 0.078 0.000 2.348 23 S HA -0.035 4.436 4.470 0.000 0.000 0.221 23 S C 2.345 176.942 174.600 -0.005 0.000 1.033 23 S CA 1.016 59.243 58.200 0.046 0.000 1.010 23 S CB -0.631 62.558 63.200 -0.018 0.000 0.891 23 S HN 0.615 nan 8.310 nan 0.000 0.442 24 A N 1.320 124.130 122.820 -0.017 0.000 1.978 24 A HA 0.013 4.333 4.320 0.000 0.000 0.220 24 A C 2.261 179.822 177.584 -0.037 0.000 1.170 24 A CA 1.827 53.844 52.037 -0.034 0.000 0.636 24 A CB -1.276 17.709 19.000 -0.025 0.000 0.810 24 A HN 0.534 nan 8.150 nan 0.000 0.448 25 G N -0.994 107.797 108.800 -0.014 0.000 2.408 25 G HA2 -0.074 3.887 3.960 0.000 0.000 0.215 25 G HA3 -0.074 3.887 3.960 0.000 0.000 0.215 25 G C 1.685 176.565 174.900 -0.034 0.000 1.156 25 G CA 1.837 46.928 45.100 -0.014 0.000 0.793 25 G HN 0.692 nan 8.290 nan 0.000 0.535 26 T N -3.258 111.281 114.554 -0.026 0.000 3.044 26 T HA 0.366 4.716 4.350 0.000 0.000 0.255 26 T C 1.961 176.442 174.700 -0.365 0.000 1.073 26 T CA 1.106 63.167 62.100 -0.064 0.000 1.125 26 T CB 0.150 69.112 68.868 0.157 0.000 0.908 26 T HN 1.347 nan 8.240 nan 0.000 0.480 27 G N 0.864 109.486 108.800 -0.297 0.000 2.175 27 G HA2 -0.141 3.819 3.960 0.000 0.000 0.244 27 G HA3 -0.141 3.819 3.960 0.000 0.000 0.244 27 G C -0.209 174.436 174.900 -0.426 0.000 0.982 27 G CA -0.127 44.735 45.100 -0.397 0.000 0.641 27 G HN 0.534 nan 8.290 nan 0.000 0.527 28 F N 2.017 121.988 119.950 0.035 0.000 2.480 28 F HA 0.627 5.154 4.527 0.000 0.000 0.329 28 F C -1.625 174.228 175.800 0.088 0.000 1.091 28 F CA -2.831 55.215 58.000 0.077 0.000 0.972 28 F CB 1.864 40.917 39.000 0.089 0.000 1.150 28 F HN -0.154 nan 8.300 nan 0.000 0.467 29 P HA 0.168 nan 4.420 nan 0.000 0.277 29 P C -0.483 176.961 177.300 0.239 0.000 1.240 29 P CA -0.204 62.907 63.100 0.018 0.000 0.798 29 P CB 0.489 32.141 31.700 -0.080 0.000 0.979 30 F N -0.745 119.246 119.950 0.068 0.000 3.067 30 F HA -0.239 4.289 4.527 0.000 0.000 0.279 30 F C 1.522 177.550 175.800 0.379 0.000 0.945 30 F CA 0.755 58.803 58.000 0.080 0.000 0.948 30 F CB -2.578 36.238 39.000 -0.308 0.000 0.898 30 F HN 0.425 nan 8.300 nan 0.000 0.746 31 A N -1.423 121.636 122.820 0.397 0.000 2.119 31 A HA -0.034 4.286 4.320 0.000 0.000 0.216 31 A C 0.957 178.705 177.584 0.274 0.000 1.152 31 A CA 0.635 52.884 52.037 0.354 0.000 0.708 31 A CB -0.431 18.744 19.000 0.291 0.000 0.805 31 A HN 0.618 nan 8.150 nan 0.000 0.460 32 H N 0.309 119.493 119.070 0.191 0.000 2.886 32 H HA 0.219 4.775 4.556 0.000 0.000 0.329 32 H C -1.745 173.676 175.328 0.155 0.000 1.044 32 H CA -1.032 55.101 56.048 0.141 0.000 1.456 32 H CB 0.905 30.733 29.762 0.110 0.000 1.464 32 H HN -0.000 nan 8.280 nan 0.000 0.573 33 P HA -0.174 nan 4.420 nan 0.000 0.218 33 P C 0.469 177.834 177.300 0.108 0.000 1.146 33 P CA 1.868 64.933 63.100 -0.057 0.000 0.813 33 P CB 0.217 31.813 31.700 -0.173 0.000 0.778 34 A N -1.922 121.093 122.820 0.325 0.000 2.218 34 A HA -0.002 4.318 4.320 0.000 0.000 0.209 34 A C 1.183 178.915 177.584 0.246 0.000 1.168 34 A CA -0.029 52.197 52.037 0.317 0.000 0.804 34 A CB -0.800 18.419 19.000 0.364 0.000 0.834 34 A HN 0.120 nan 8.150 nan 0.000 0.482 35 N N 0.420 119.296 118.700 0.292 0.000 2.497 35 N HA 0.106 4.847 4.740 0.000 0.000 0.268 35 N C 0.390 175.982 175.510 0.137 0.000 1.171 35 N CA -0.010 53.166 53.050 0.210 0.000 0.948 35 N CB 0.768 39.431 38.487 0.293 0.000 1.069 35 N HN 0.082 nan 8.380 nan 0.000 0.460 36 R N 2.683 123.205 120.500 0.037 0.000 2.310 36 R HA 0.075 4.415 4.340 0.000 0.000 0.202 36 R C 1.340 177.523 176.300 -0.194 0.000 0.933 36 R CA -0.058 56.009 56.100 -0.055 0.000 1.054 36 R CB -0.472 29.767 30.300 -0.102 0.000 0.985 36 R HN 0.588 nan 8.270 nan 0.000 0.489 37 F N -0.201 119.480 119.950 -0.449 0.000 2.045 37 F HA -0.324 4.203 4.527 0.000 0.000 0.297 37 F C 1.221 176.567 175.800 -0.758 0.000 1.114 37 F CA 1.835 59.322 58.000 -0.855 0.000 1.207 37 F CB -0.232 37.854 39.000 -1.523 0.000 0.964 37 F HN 0.059 nan 8.300 nan 0.000 0.486 38 W N 0.529 121.707 121.300 -0.203 0.000 2.358 38 W HA -0.150 4.510 4.660 0.000 0.000 0.303 38 W C 2.653 179.034 176.519 -0.230 0.000 1.208 38 W CA 1.433 58.644 57.345 -0.223 0.000 1.274 38 W CB -0.604 28.837 29.460 -0.032 0.000 1.138 38 W HN -0.039 nan 8.180 nan 0.000 0.515 39 K N 0.398 120.798 120.400 0.001 0.000 2.103 39 K HA -0.134 4.186 4.320 0.000 0.000 0.204 39 K C 1.732 178.271 176.600 -0.101 0.000 1.052 39 K CA 1.364 57.661 56.287 0.018 0.000 0.945 39 K CB -0.270 32.237 32.500 0.012 0.000 0.722 39 K HN -0.013 nan 8.250 nan 0.000 0.443 40 V N 2.565 122.286 119.914 -0.323 0.000 2.307 40 V HA -0.248 3.873 4.120 0.000 0.000 0.245 40 V C 2.251 178.083 176.094 -0.436 0.000 1.045 40 V CA 1.987 64.005 62.300 -0.469 0.000 1.024 40 V CB -0.530 30.813 31.823 -0.800 0.000 0.651 40 V HN 0.499 nan 8.190 nan 0.000 0.449 41 I N -1.853 118.373 120.570 -0.574 0.000 2.614 41 I HA -0.200 3.971 4.170 0.000 0.000 0.258 41 I C 2.461 178.548 176.117 -0.050 0.000 1.189 41 I CA 1.797 62.904 61.300 -0.322 0.000 1.462 41 I CB -0.658 36.879 38.000 -0.771 0.000 1.092 41 I HN 0.353 nan 8.210 nan 0.000 0.442 42 Y N 2.269 122.450 120.300 -0.198 0.000 2.130 42 Y HA -0.122 4.428 4.550 0.000 0.000 0.287 42 Y C 2.550 178.377 175.900 -0.122 0.000 1.124 42 Y CA 1.536 59.550 58.100 -0.143 0.000 1.118 42 Y CB -0.695 37.690 38.460 -0.126 0.000 0.994 42 Y HN 0.180 nan 8.280 nan 0.000 0.497 43 Q N -0.069 119.400 119.800 -0.552 0.000 2.226 43 Q HA -0.084 4.257 4.340 0.000 0.000 0.204 43 Q C 2.155 177.939 176.000 -0.360 0.000 0.975 43 Q CA 1.076 56.533 55.803 -0.576 0.000 0.866 43 Q CB -0.245 28.288 28.738 -0.343 0.000 0.915 43 Q HN 0.620 nan 8.270 nan 0.000 0.440 44 A N -0.308 122.368 122.820 -0.240 0.000 2.208 44 A HA 0.260 4.580 4.320 0.000 0.000 0.209 44 A C 1.532 178.928 177.584 -0.313 0.000 1.161 44 A CA 0.948 52.880 52.037 -0.176 0.000 0.782 44 A CB -0.036 18.984 19.000 0.032 0.000 0.816 44 A HN 0.460 nan 8.150 nan 0.000 0.477 45 G N -2.143 106.478 108.800 -0.299 0.000 2.195 45 G HA2 -0.276 3.684 3.960 0.000 0.000 0.224 45 G HA3 -0.276 3.684 3.960 0.000 0.000 0.224 45 G C 0.631 175.366 174.900 -0.276 0.000 0.990 45 G CA 0.354 45.265 45.100 -0.316 0.000 0.639 45 G HN 0.387 nan 8.290 nan 0.000 0.514 46 F N 2.178 122.086 119.950 -0.071 0.000 2.259 46 F HA 0.209 4.736 4.527 0.000 0.000 0.298 46 F C 2.020 177.769 175.800 -0.086 0.000 1.088 46 F CA 1.796 59.789 58.000 -0.012 0.000 1.358 46 F CB -0.109 38.927 39.000 0.060 0.000 1.040 46 F HN 0.373 nan 8.300 nan 0.000 0.505 47 T N -2.717 111.799 114.554 -0.062 0.000 2.893 47 T HA 0.335 4.685 4.350 0.000 0.000 0.291 47 T C -0.077 174.487 174.700 -0.227 0.000 1.028 47 T CA -0.720 61.041 62.100 -0.565 0.000 0.995 47 T CB 2.062 70.527 68.868 -0.673 0.000 1.051 47 T HN 0.093 nan 8.240 nan 0.000 0.470 48 D N 0.472 120.733 120.400 -0.231 0.000 2.328 48 D HA 0.109 4.750 4.640 0.000 0.000 0.221 48 D C 0.631 177.014 176.300 0.138 0.000 1.072 48 D CA -0.334 53.724 54.000 0.098 0.000 0.850 48 D CB 0.007 40.912 40.800 0.175 0.000 0.922 48 D HN 0.825 nan 8.370 nan 0.000 0.516 49 R N -1.681 118.801 120.500 -0.030 0.000 2.692 49 R HA 0.348 4.689 4.340 0.000 0.000 0.269 49 R C -1.244 174.766 176.300 -0.484 0.000 1.030 49 R CA -1.005 54.904 56.100 -0.318 0.000 0.882 49 R CB 0.762 30.966 30.300 -0.160 0.000 1.250 49 R HN -0.032 nan 8.270 nan 0.000 0.465 50 Q N 2.444 121.800 119.800 -0.741 0.000 2.337 50 Q HA 0.273 4.613 4.340 0.000 0.000 0.255 50 Q C -0.762 175.103 176.000 -0.224 0.000 0.997 50 Q CA -0.450 55.093 55.803 -0.434 0.000 0.925 50 Q CB 0.767 29.241 28.738 -0.440 0.000 1.212 50 Q HN 0.499 nan 8.270 nan 0.000 0.436 51 L N 3.632 124.788 121.223 -0.112 0.000 2.436 51 L HA 0.294 4.634 4.340 0.000 0.000 0.265 51 L C 0.284 176.891 176.870 -0.439 0.000 1.168 51 L CA -0.170 54.536 54.840 -0.223 0.000 0.815 51 L CB 0.621 42.575 42.059 -0.175 0.000 1.109 51 L HN 0.552 nan 8.230 nan 0.000 0.462 52 K N 2.288 122.365 120.400 -0.539 0.000 2.095 52 K HA 0.282 4.602 4.320 0.000 0.000 0.252 52 K C -1.771 174.231 176.600 -0.997 0.000 0.977 52 K CA -1.657 54.269 56.287 -0.603 0.000 0.900 52 K CB 1.002 33.273 32.500 -0.381 0.000 1.060 52 K HN 0.198 nan 8.250 nan 0.000 0.449 53 P HA -0.262 nan 4.420 nan 0.000 0.216 53 P C 1.082 177.843 177.300 -0.897 0.000 1.150 53 P CA 1.345 64.003 63.100 -0.737 0.000 0.843 53 P CB 0.162 31.782 31.700 -0.134 0.000 0.787 54 Q N 0.119 119.292 119.800 -1.046 0.000 2.437 54 Q HA -0.148 4.192 4.340 0.000 0.000 0.210 54 Q C 0.891 176.411 176.000 -0.800 0.000 0.972 54 Q CA 1.458 56.317 55.803 -1.574 0.000 0.903 54 Q CB -0.843 27.374 28.738 -0.868 0.000 0.967 54 Q HN 0.403 nan 8.270 nan 0.000 0.486 55 E N 0.486 120.372 120.200 -0.525 0.000 2.444 55 E HA 0.251 4.602 4.350 0.000 0.000 0.191 55 E C 1.477 178.035 176.600 -0.070 0.000 1.041 55 E CA 0.234 56.555 56.400 -0.131 0.000 0.883 55 E CB 0.251 29.859 29.700 -0.153 0.000 1.024 55 E HN 0.450 nan 8.360 nan 0.000 0.470 56 A N 1.224 123.920 122.820 -0.206 0.000 1.927 56 A HA -0.339 3.981 4.320 0.000 0.000 0.220 56 A C 2.190 179.895 177.584 0.202 0.000 1.185 56 A CA 1.770 53.873 52.037 0.109 0.000 0.639 56 A CB -0.368 18.834 19.000 0.337 0.000 0.820 56 A HN 0.165 nan 8.150 nan 0.000 0.451 57 Q N -0.653 119.195 119.800 0.079 0.000 2.234 57 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 57 Q C 1.632 177.570 176.000 -0.104 0.000 0.980 57 Q CA 1.669 57.456 55.803 -0.028 0.000 0.869 57 Q CB -0.432 28.224 28.738 -0.137 0.000 0.912 57 Q HN 0.831 nan 8.270 nan 0.000 0.436 58 H N -0.717 118.424 119.070 0.118 0.000 2.561 58 H HA -0.033 4.523 4.556 0.000 0.000 0.278 58 H C 1.670 177.149 175.328 0.252 0.000 1.014 58 H CA 0.672 56.799 56.048 0.132 0.000 1.211 58 H CB 0.094 29.914 29.762 0.097 0.000 1.365 58 H HN 0.301 nan 8.280 nan 0.000 0.594 59 L N 0.445 121.891 121.223 0.371 0.000 2.131 59 L HA -0.178 4.162 4.340 0.000 0.000 0.210 59 L C 2.235 179.313 176.870 0.347 0.000 1.092 59 L CA 0.615 55.728 54.840 0.455 0.000 0.759 59 L CB -0.208 42.125 42.059 0.456 0.000 0.903 59 L HN 0.260 nan 8.230 nan 0.000 0.435 60 L N -0.677 120.672 121.223 0.209 0.000 2.127 60 L HA -0.259 4.081 4.340 0.000 0.000 0.211 60 L C 2.042 178.965 176.870 0.088 0.000 1.089 60 L CA 0.990 55.909 54.840 0.131 0.000 0.757 60 L CB -0.667 41.435 42.059 0.071 0.000 0.899 60 L HN 0.302 nan 8.230 nan 0.000 0.434 61 D N -0.465 119.959 120.400 0.040 0.000 2.178 61 D HA -0.191 4.449 4.640 0.000 0.000 0.201 61 D C 1.466 177.611 176.300 -0.259 0.000 0.980 61 D CA 1.502 55.410 54.000 -0.153 0.000 0.842 61 D CB -0.152 40.461 40.800 -0.312 0.000 0.948 61 D HN 0.388 nan 8.370 nan 0.000 0.472 62 Y N -0.044 120.342 120.300 0.145 0.000 2.532 62 Y HA 0.272 4.822 4.550 0.001 0.000 0.283 62 Y C 0.266 176.259 175.900 0.155 0.000 1.181 62 Y CA -0.276 57.915 58.100 0.153 0.000 1.256 62 Y CB -0.091 38.485 38.460 0.192 0.000 1.112 62 Y HN -0.249 nan 8.280 nan 0.000 0.521 63 R N -1.014 119.608 120.500 0.203 0.000 3.416 63 R HA -0.201 4.139 4.340 0.000 0.000 0.263 63 R C -1.002 175.410 176.300 0.188 0.000 1.053 63 R CA 0.547 56.744 56.100 0.163 0.000 0.705 63 R CB -2.397 27.978 30.300 0.126 0.000 1.124 63 R HN 0.280 nan 8.270 nan 0.000 0.444 64 C N -1.186 118.255 119.300 0.235 0.000 2.707 64 C HA 0.869 5.329 4.460 0.000 0.000 0.313 64 C C 1.006 176.127 174.990 0.219 0.000 1.209 64 C CA -0.246 58.911 59.018 0.233 0.000 1.635 64 C CB 2.005 29.969 27.740 0.373 0.000 2.206 64 C HN 0.635 nan 8.230 nan 0.000 0.485 65 G N 0.338 109.245 108.800 0.178 0.000 2.730 65 G HA2 0.786 4.746 3.960 0.000 0.000 0.289 65 G HA3 0.786 4.746 3.960 0.000 0.000 0.289 65 G C -1.808 173.221 174.900 0.216 0.000 1.341 65 G CA -0.385 44.803 45.100 0.145 0.000 0.932 65 G HN 0.681 nan 8.290 nan 0.000 0.481 66 V N -0.597 119.412 119.914 0.157 0.000 2.808 66 V HA 0.821 4.942 4.120 0.000 0.000 0.308 66 V C -0.011 176.119 176.094 0.060 0.000 1.099 66 V CA -0.393 62.008 62.300 0.167 0.000 0.920 66 V CB 1.795 33.736 31.823 0.197 0.000 1.014 66 V HN 1.102 nan 8.190 nan 0.000 0.425 67 T N 2.903 117.485 114.554 0.047 0.000 2.647 67 T HA 0.716 5.066 4.350 0.000 0.000 0.295 67 T C -1.958 172.737 174.700 -0.009 0.000 1.126 67 T CA -0.548 61.554 62.100 0.003 0.000 1.040 67 T CB 2.045 70.914 68.868 0.002 0.000 1.472 67 T HN 0.888 nan 8.240 nan 0.000 0.500 68 K N 0.601 120.993 120.400 -0.014 0.000 2.556 68 K HA 0.571 4.891 4.320 0.000 0.000 0.274 68 K C -0.108 176.492 176.600 0.001 0.000 0.966 68 K CA -0.910 55.365 56.287 -0.021 0.000 0.865 68 K CB 1.440 33.896 32.500 -0.073 0.000 1.444 68 K HN 0.325 nan 8.250 nan 0.000 0.433 69 L N 0.737 121.968 121.223 0.014 0.000 2.131 69 L HA 0.139 4.479 4.340 0.000 0.000 0.206 69 L C -0.082 176.778 176.870 -0.017 0.000 1.087 69 L CA 1.287 56.131 54.840 0.006 0.000 0.767 69 L CB 0.538 42.615 42.059 0.030 0.000 0.917 69 L HN 0.528 nan 8.230 nan 0.000 0.441 70 V N -0.382 119.522 119.914 -0.016 0.000 2.656 70 V HA 0.265 4.385 4.120 0.000 0.000 0.307 70 V C 0.217 176.295 176.094 -0.028 0.000 1.051 70 V CA -0.787 61.501 62.300 -0.020 0.000 0.893 70 V CB 1.739 33.554 31.823 -0.013 0.000 0.999 70 V HN 0.026 nan 8.190 nan 0.000 0.426 71 D N 1.643 122.028 120.400 -0.026 0.000 2.194 71 D HA -0.025 4.616 4.640 0.000 0.000 0.204 71 D C 1.263 177.545 176.300 -0.030 0.000 0.964 71 D CA 0.569 54.550 54.000 -0.030 0.000 0.846 71 D CB 0.198 40.983 40.800 -0.025 0.000 0.962 71 D HN 0.428 nan 8.370 nan 0.000 0.490 72 R N 1.762 122.248 120.500 -0.023 0.000 2.473 72 R HA 0.059 4.400 4.340 0.000 0.000 0.315 72 R C -2.486 173.801 176.300 -0.022 0.000 0.972 72 R CA -0.959 55.129 56.100 -0.020 0.000 1.047 72 R CB 0.442 30.733 30.300 -0.014 0.000 0.932 72 R HN -0.112 nan 8.270 nan 0.000 0.411 73 P HA 0.146 nan 4.420 nan 0.000 0.275 73 P C -1.176 176.116 177.300 -0.013 0.000 1.228 73 P CA -0.131 62.956 63.100 -0.022 0.000 0.786 73 P CB 1.545 33.233 31.700 -0.020 0.000 0.927 74 T N -2.447 112.100 114.554 -0.011 0.000 2.853 74 T HA 0.233 4.583 4.350 0.000 0.000 0.311 74 T C 0.661 175.359 174.700 -0.004 0.000 1.307 74 T CA -0.684 61.413 62.100 -0.005 0.000 1.019 74 T CB 0.524 69.390 68.868 -0.004 0.000 1.264 74 T HN -0.063 nan 8.240 nan 0.000 0.497 75 V N 0.706 120.620 119.914 -0.000 0.000 2.343 75 V HA -0.038 4.083 4.120 0.000 0.000 0.247 75 V C 1.055 177.141 176.094 -0.013 0.000 1.051 75 V CA 1.556 63.855 62.300 -0.002 0.000 1.036 75 V CB -0.761 31.064 31.823 0.002 0.000 0.654 75 V HN 0.826 nan 8.190 nan 0.000 0.451 76 Q N -2.346 117.450 119.800 -0.007 0.000 2.394 76 Q HA 0.646 4.987 4.340 0.000 0.000 0.273 76 Q C 0.799 176.801 176.000 0.003 0.000 1.089 76 Q CA 0.090 55.890 55.803 -0.005 0.000 0.812 76 Q CB 2.007 30.745 28.738 -0.000 0.000 1.353 76 Q HN 0.161 nan 8.270 nan 0.000 0.438 77 A N 2.133 124.960 122.820 0.011 0.000 1.933 77 A HA -0.197 4.124 4.320 0.000 0.000 0.218 77 A C 1.452 179.050 177.584 0.024 0.000 1.175 77 A CA 1.694 53.743 52.037 0.020 0.000 0.628 77 A CB -0.605 18.418 19.000 0.038 0.000 0.814 77 A HN 0.902 nan 8.150 nan 0.000 0.444 78 N N 0.374 119.090 118.700 0.027 0.000 2.588 78 N HA -0.181 4.559 4.740 0.000 0.000 0.190 78 N C 0.792 176.313 175.510 0.018 0.000 1.094 78 N CA 1.256 54.322 53.050 0.027 0.000 0.921 78 N CB -0.393 38.111 38.487 0.028 0.000 0.959 78 N HN 0.689 nan 8.380 nan 0.000 0.448 79 E N 0.409 120.617 120.200 0.013 0.000 2.478 79 E HA 0.094 4.444 4.350 0.000 0.000 0.194 79 E C -0.117 176.488 176.600 0.008 0.000 1.045 79 E CA -0.077 56.328 56.400 0.009 0.000 0.868 79 E CB 0.563 30.266 29.700 0.006 0.000 0.885 79 E HN 0.130 nan 8.360 nan 0.000 0.505 80 V N 2.463 122.383 119.914 0.011 0.000 2.498 80 V HA 0.044 4.165 4.120 0.000 0.000 0.279 80 V C 0.516 176.618 176.094 0.012 0.000 1.048 80 V CA -0.570 61.736 62.300 0.010 0.000 0.967 80 V CB 1.299 33.129 31.823 0.012 0.000 0.988 80 V HN 0.162 nan 8.190 nan 0.000 0.473 81 S N 4.252 119.958 115.700 0.009 0.000 2.601 81 S HA 0.293 4.763 4.470 0.000 0.000 0.271 81 S C 0.815 175.423 174.600 0.013 0.000 1.305 81 S CA -0.613 57.592 58.200 0.009 0.000 1.022 81 S CB 0.897 64.100 63.200 0.004 0.000 0.940 81 S HN 0.665 nan 8.310 nan 0.000 0.525 82 K N 0.892 121.299 120.400 0.012 0.000 2.209 82 K HA -0.147 4.173 4.320 0.000 0.000 0.204 82 K C 2.068 178.684 176.600 0.027 0.000 1.048 82 K CA 1.510 57.807 56.287 0.017 0.000 0.940 82 K CB -0.229 32.275 32.500 0.006 0.000 0.729 82 K HN 0.605 nan 8.250 nan 0.000 0.451 83 Q N 0.660 120.468 119.800 0.014 0.000 2.172 83 Q HA -0.080 4.261 4.340 0.000 0.000 0.200 83 Q C 1.552 177.576 176.000 0.039 0.000 0.964 83 Q CA 1.107 56.921 55.803 0.019 0.000 0.855 83 Q CB 0.160 28.897 28.738 -0.003 0.000 0.918 83 Q HN 0.331 nan 8.270 nan 0.000 0.444 84 E N 0.154 120.367 120.200 0.022 0.000 2.072 84 E HA -0.108 4.243 4.350 0.000 0.000 0.190 84 E C 1.877 178.482 176.600 0.008 0.000 0.982 84 E CA 0.676 57.083 56.400 0.012 0.000 0.803 84 E CB -0.065 29.638 29.700 0.005 0.000 0.755 84 E HN 0.313 nan 8.360 nan 0.000 0.453 85 L N 0.687 121.921 121.223 0.017 0.000 2.042 85 L HA -0.230 4.111 4.340 0.000 0.000 0.210 85 L C 2.765 179.616 176.870 -0.030 0.000 1.076 85 L CA 1.216 56.058 54.840 0.003 0.000 0.749 85 L CB -0.636 41.437 42.059 0.024 0.000 0.893 85 L HN 0.314 nan 8.230 nan 0.000 0.432 86 H N 0.135 119.161 119.070 -0.074 0.000 2.357 86 H HA -0.105 4.451 4.556 0.000 0.000 0.301 86 H C 2.126 177.390 175.328 -0.108 0.000 1.082 86 H CA 1.510 57.497 56.048 -0.101 0.000 1.342 86 H CB 0.393 30.107 29.762 -0.079 0.000 1.389 86 H HN 0.326 nan 8.280 nan 0.000 0.511 87 A N 0.197 123.011 122.820 -0.009 0.000 2.015 87 A HA -0.050 4.270 4.320 0.000 0.000 0.219 87 A C 2.688 180.204 177.584 -0.113 0.000 1.163 87 A CA 1.233 53.243 52.037 -0.045 0.000 0.646 87 A CB -0.928 18.072 19.000 -0.001 0.000 0.806 87 A HN 0.530 nan 8.150 nan 0.000 0.448 88 G N -0.495 108.234 108.800 -0.118 0.000 2.421 88 G HA2 0.088 4.048 3.960 0.000 0.000 0.217 88 G HA3 0.088 4.048 3.960 0.000 0.000 0.217 88 G C 1.462 176.239 174.900 -0.204 0.000 1.143 88 G CA 1.095 46.123 45.100 -0.120 0.000 0.784 88 G HN 0.636 nan 8.290 nan 0.000 0.541 89 G N 0.855 109.446 108.800 -0.349 0.000 2.440 89 G HA2 -0.209 3.751 3.960 0.000 0.000 0.218 89 G HA3 -0.209 3.751 3.960 0.000 0.000 0.218 89 G C 1.934 176.566 174.900 -0.446 0.000 1.154 89 G CA 0.828 45.582 45.100 -0.577 0.000 0.767 89 G HN 0.453 nan 8.290 nan 0.000 0.552 90 R N 0.612 120.918 120.500 -0.324 0.000 2.073 90 R HA -0.042 4.298 4.340 0.000 0.000 0.234 90 R C 2.673 178.904 176.300 -0.115 0.000 1.134 90 R CA 1.605 57.589 56.100 -0.194 0.000 0.952 90 R CB -0.288 29.929 30.300 -0.138 0.000 0.850 90 R HN 0.343 nan 8.270 nan 0.000 0.433 91 K N 0.614 120.957 120.400 -0.096 0.000 2.097 91 K HA -0.138 4.182 4.320 0.000 0.000 0.206 91 K C 2.030 178.617 176.600 -0.022 0.000 1.049 91 K CA 0.991 57.252 56.287 -0.043 0.000 0.933 91 K CB -0.292 32.188 32.500 -0.032 0.000 0.717 91 K HN 0.018 nan 8.250 nan 0.000 0.442 92 L N 1.696 122.889 121.223 -0.051 0.000 2.017 92 L HA -0.116 4.225 4.340 0.000 0.000 0.208 92 L C 1.964 178.868 176.870 0.057 0.000 1.073 92 L CA 1.538 56.384 54.840 0.010 0.000 0.745 92 L CB -0.275 41.785 42.059 0.002 0.000 0.894 92 L HN 0.157 nan 8.230 nan 0.000 0.432 93 I N -0.394 120.184 120.570 0.014 0.000 2.163 93 I HA -0.331 3.839 4.170 0.000 0.000 0.243 93 I C 2.406 178.563 176.117 0.067 0.000 1.085 93 I CA 1.686 63.031 61.300 0.076 0.000 1.347 93 I CB -0.416 37.605 38.000 0.036 0.000 1.044 93 I HN 0.386 nan 8.210 nan 0.000 0.408 94 E N 0.803 121.024 120.200 0.036 0.000 2.085 94 E HA -0.248 4.102 4.350 0.000 0.000 0.194 94 E C 2.172 178.816 176.600 0.073 0.000 0.994 94 E CA 1.179 57.603 56.400 0.039 0.000 0.801 94 E CB -0.093 29.619 29.700 0.021 0.000 0.743 94 E HN 0.469 nan 8.360 nan 0.000 0.453 95 K N 0.426 120.891 120.400 0.108 0.000 2.026 95 K HA -0.128 4.192 4.320 0.000 0.000 0.208 95 K C 2.138 178.890 176.600 0.252 0.000 1.048 95 K CA 1.001 57.410 56.287 0.205 0.000 0.929 95 K CB -0.051 32.557 32.500 0.182 0.000 0.713 95 K HN 0.094 nan 8.250 nan 0.000 0.439 96 I N 1.779 122.455 120.570 0.177 0.000 2.315 96 I HA -0.201 3.970 4.170 0.000 0.000 0.248 96 I C 1.909 178.105 176.117 0.131 0.000 1.117 96 I CA 1.547 62.946 61.300 0.165 0.000 1.404 96 I CB -0.975 37.112 38.000 0.145 0.000 1.071 96 I HN 0.249 nan 8.210 nan 0.000 0.419 97 E N 0.332 120.590 120.200 0.096 0.000 2.204 97 E HA -0.234 4.116 4.350 0.000 0.000 0.194 97 E C 1.688 178.301 176.600 0.023 0.000 0.989 97 E CA 1.095 57.529 56.400 0.057 0.000 0.824 97 E CB 0.017 29.743 29.700 0.043 0.000 0.756 97 E HN 0.439 nan 8.360 nan 0.000 0.477 98 D N 0.021 120.427 120.400 0.009 0.000 2.106 98 D HA -0.132 4.509 4.640 0.000 0.000 0.203 98 D C 1.556 177.740 176.300 -0.194 0.000 0.977 98 D CA 1.173 55.094 54.000 -0.133 0.000 0.844 98 D CB -0.144 40.522 40.800 -0.224 0.000 1.002 98 D HN 0.154 nan 8.370 nan 0.000 0.461 99 Y N 0.425 120.743 120.300 0.029 0.000 2.395 99 Y HA 0.113 4.664 4.550 0.000 0.000 0.293 99 Y C 0.773 176.690 175.900 0.029 0.000 1.123 99 Y CA 0.695 58.813 58.100 0.030 0.000 1.227 99 Y CB -0.257 38.223 38.460 0.034 0.000 1.012 99 Y HN 0.035 nan 8.280 nan 0.000 0.552 100 Q N 0.232 120.123 119.800 0.153 0.000 2.443 100 Q HA -0.190 4.150 4.340 0.000 0.000 0.337 100 Q C -2.500 173.556 176.000 0.094 0.000 1.401 100 Q CA -0.147 55.715 55.803 0.099 0.000 0.943 100 Q CB -1.484 27.291 28.738 0.061 0.000 1.177 100 Q HN 0.335 nan 8.270 nan 0.000 0.394 101 P HA -0.072 nan 4.420 nan 0.000 0.274 101 P C 0.214 177.539 177.300 0.042 0.000 1.256 101 P CA -0.015 63.121 63.100 0.059 0.000 0.795 101 P CB 0.688 32.405 31.700 0.029 0.000 1.038 102 Q N -0.492 119.325 119.800 0.027 0.000 2.167 102 Q HA 0.061 4.401 4.340 0.000 0.000 0.202 102 Q C 0.560 176.577 176.000 0.028 0.000 0.970 102 Q CA 1.190 57.011 55.803 0.029 0.000 0.855 102 Q CB 0.002 28.754 28.738 0.022 0.000 0.911 102 Q HN 0.588 nan 8.270 nan 0.000 0.438 103 A N 0.178 122.990 122.820 -0.014 0.000 2.572 103 A HA 0.570 4.891 4.320 0.000 0.000 0.295 103 A C -1.967 175.570 177.584 -0.078 0.000 1.072 103 A CA -0.708 51.320 52.037 -0.016 0.000 0.691 103 A CB 1.440 20.400 19.000 -0.067 0.000 1.291 103 A HN 0.118 nan 8.150 nan 0.000 0.404 104 L N 1.423 122.629 121.223 -0.027 0.000 2.325 104 L HA 0.840 5.181 4.340 0.000 0.000 0.281 104 L C -0.045 176.791 176.870 -0.057 0.000 1.004 104 L CA -0.253 54.558 54.840 -0.049 0.000 0.823 104 L CB 1.382 43.456 42.059 0.025 0.000 1.236 104 L HN 1.113 nan 8.230 nan 0.000 0.415 105 A N 6.051 128.787 122.820 -0.139 0.000 2.267 105 A HA 0.698 5.018 4.320 0.000 0.000 0.315 105 A C -0.745 176.869 177.584 0.050 0.000 1.297 105 A CA -0.392 51.596 52.037 -0.082 0.000 0.865 105 A CB -0.081 18.763 19.000 -0.261 0.000 1.165 105 A HN 0.612 nan 8.150 nan 0.000 0.513 106 I N 2.911 123.525 120.570 0.073 0.000 2.352 106 I HA 0.155 4.325 4.170 0.000 0.000 0.290 106 I C 0.073 176.299 176.117 0.182 0.000 1.036 106 I CA 0.174 61.566 61.300 0.152 0.000 1.336 106 I CB 1.205 39.315 38.000 0.183 0.000 1.407 106 I HN 0.511 nan 8.210 nan 0.000 0.497 107 L N 7.349 128.708 121.223 0.226 0.000 2.375 107 L HA 0.628 4.968 4.340 0.000 0.000 0.276 107 L C 0.490 177.527 176.870 0.278 0.000 1.162 107 L CA -0.402 54.594 54.840 0.261 0.000 0.991 107 L CB -0.685 41.552 42.059 0.296 0.000 1.315 107 L HN 0.885 nan 8.230 nan 0.000 0.431 108 G N 1.659 110.663 108.800 0.339 0.000 2.760 108 G HA2 -0.121 3.840 3.960 0.000 0.000 0.540 108 G HA3 -0.121 3.840 3.960 0.000 0.000 0.540 108 G C -0.078 174.954 174.900 0.220 0.000 1.476 108 G CA -0.626 44.670 45.100 0.327 0.000 0.949 108 G HN 0.496 nan 8.290 nan 0.000 0.633 109 K N 0.676 121.115 120.400 0.065 0.000 2.026 109 K HA -0.150 4.170 4.320 0.000 0.000 0.208 109 K C 2.435 179.051 176.600 0.027 0.000 1.048 109 K CA 2.128 58.322 56.287 -0.156 0.000 0.929 109 K CB -0.030 32.132 32.500 -0.564 0.000 0.713 109 K HN 0.507 nan 8.250 nan 0.000 0.439 110 Q N 0.379 120.207 119.800 0.047 0.000 2.061 110 Q HA -0.152 4.188 4.340 0.000 0.000 0.204 110 Q C 1.770 177.826 176.000 0.092 0.000 0.984 110 Q CA 2.090 57.927 55.803 0.057 0.000 0.846 110 Q CB -0.331 28.443 28.738 0.060 0.000 0.902 110 Q HN 0.398 nan 8.270 nan 0.000 0.421 111 A N -0.334 122.565 122.820 0.133 0.000 1.892 111 A HA -0.244 4.076 4.320 0.000 0.000 0.218 111 A C 2.033 179.752 177.584 0.225 0.000 1.188 111 A CA 1.742 53.873 52.037 0.157 0.000 0.631 111 A CB -1.318 17.789 19.000 0.178 0.000 0.822 111 A HN 0.691 nan 8.150 nan 0.000 0.447 112 Y N 0.807 121.186 120.300 0.132 0.000 2.097 112 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 112 Y C 2.247 178.270 175.900 0.206 0.000 1.152 112 Y CA 2.185 60.399 58.100 0.189 0.000 1.136 112 Y CB -0.624 37.857 38.460 0.035 0.000 0.975 112 Y HN 0.506 nan 8.280 nan 0.000 0.498 113 E N -0.477 119.693 120.200 -0.050 0.000 2.058 113 E HA -0.310 4.040 4.350 0.000 0.000 0.194 113 E C 2.190 178.740 176.600 -0.084 0.000 0.997 113 E CA 1.711 58.018 56.400 -0.155 0.000 0.801 113 E CB -0.169 29.503 29.700 -0.047 0.000 0.746 113 E HN 0.463 nan 8.360 nan 0.000 0.450 114 Q N -0.418 119.378 119.800 -0.005 0.000 2.049 114 Q HA -0.040 4.300 4.340 0.000 0.000 0.198 114 Q C 2.125 178.131 176.000 0.010 0.000 0.971 114 Q CA 1.541 57.360 55.803 0.026 0.000 0.833 114 Q CB -0.516 28.244 28.738 0.038 0.000 0.896 114 Q HN 0.349 nan 8.270 nan 0.000 0.434 115 G N -1.278 107.496 108.800 -0.043 0.000 2.432 115 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 115 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 115 G C 0.639 175.216 174.900 -0.538 0.000 1.135 115 G CA 0.564 45.508 45.100 -0.260 0.000 0.767 115 G HN 0.331 nan 8.290 nan 0.000 0.550 116 F N 0.589 120.396 119.950 -0.239 0.000 2.653 116 F HA 0.313 4.840 4.527 0.000 0.000 0.304 116 F C 1.296 176.973 175.800 -0.205 0.000 1.092 116 F CA -0.056 57.787 58.000 -0.260 0.000 1.279 116 F CB 0.328 39.107 39.000 -0.369 0.000 1.044 116 F HN -0.029 nan 8.300 nan 0.000 0.564 117 S N 1.292 116.988 115.700 -0.007 0.000 3.631 117 S HA -0.179 4.291 4.470 0.000 0.000 0.366 117 S C -0.072 174.506 174.600 -0.037 0.000 0.993 117 S CA 0.210 58.431 58.200 0.034 0.000 1.167 117 S CB -1.302 61.967 63.200 0.115 0.000 0.909 117 S HN 0.371 nan 8.310 nan 0.000 0.478 118 Q N 0.283 120.007 119.800 -0.126 0.000 2.359 118 Q HA 0.722 5.062 4.340 0.000 0.000 0.275 118 Q C 0.207 176.150 176.000 -0.096 0.000 1.082 118 Q CA -0.755 54.962 55.803 -0.142 0.000 0.849 118 Q CB 1.185 29.734 28.738 -0.314 0.000 1.377 118 Q HN 0.244 nan 8.270 nan 0.000 0.452 119 R N -1.051 119.416 120.500 -0.055 0.000 2.698 119 R HA 0.500 4.840 4.340 0.000 0.000 0.275 119 R C -0.149 176.135 176.300 -0.028 0.000 1.001 119 R CA -0.232 55.845 56.100 -0.038 0.000 0.896 119 R CB 1.644 31.926 30.300 -0.030 0.000 1.218 119 R HN 0.848 nan 8.270 nan 0.000 0.462 120 G N 1.022 109.802 108.800 -0.034 0.000 2.338 120 G HA2 -0.240 3.720 3.960 0.000 0.000 0.296 120 G HA3 -0.240 3.720 3.960 0.000 0.000 0.296 120 G C 0.133 175.007 174.900 -0.043 0.000 1.040 120 G CA 0.534 45.611 45.100 -0.039 0.000 1.004 120 G HN 0.793 nan 8.290 nan 0.000 0.509 121 A N -0.316 122.477 122.820 -0.044 0.000 2.351 121 A HA 0.704 5.024 4.320 0.000 0.000 0.257 121 A C 0.530 178.018 177.584 -0.160 0.000 1.087 121 A CA -0.091 51.925 52.037 -0.035 0.000 0.798 121 A CB 0.586 19.652 19.000 0.110 0.000 1.033 121 A HN 0.450 nan 8.150 nan 0.000 0.488 122 Q N -0.114 119.596 119.800 -0.150 0.000 2.215 122 Q HA 0.283 4.623 4.340 0.000 0.000 0.256 122 Q C -0.881 175.009 176.000 -0.184 0.000 0.972 122 Q CA -0.199 55.508 55.803 -0.160 0.000 0.889 122 Q CB 1.096 29.794 28.738 -0.067 0.000 1.281 122 Q HN 0.778 nan 8.270 nan 0.000 0.456 123 W N 0.230 121.510 121.300 -0.033 0.000 2.079 123 W HA 0.371 5.031 4.660 0.000 0.000 0.354 123 W C 1.250 177.722 176.519 -0.079 0.000 1.302 123 W CA 1.377 58.701 57.345 -0.035 0.000 1.281 123 W CB 0.262 29.730 29.460 0.012 0.000 1.165 123 W HN 0.898 nan 8.180 nan 0.000 0.603 124 G N 0.697 109.653 108.800 0.260 0.000 2.545 124 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 124 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 124 G C -0.644 174.046 174.900 -0.349 0.000 1.314 124 G CA -0.609 44.524 45.100 0.055 0.000 0.906 124 G HN 0.609 nan 8.290 nan 0.000 0.563 125 K N 0.861 120.687 120.400 -0.958 0.000 2.412 125 K HA 0.317 4.637 4.320 0.000 0.000 0.281 125 K C 0.428 176.622 176.600 -0.677 0.000 1.027 125 K CA -0.050 55.409 56.287 -1.379 0.000 0.989 125 K CB 0.230 31.697 32.500 -1.721 0.000 0.935 125 K HN 0.467 nan 8.250 nan 0.000 0.475 126 Q N 1.413 120.870 119.800 -0.571 0.000 2.180 126 Q HA 0.102 4.443 4.340 0.000 0.000 0.241 126 Q C 1.085 176.930 176.000 -0.259 0.000 0.970 126 Q CA -0.164 55.428 55.803 -0.351 0.000 0.919 126 Q CB 1.411 29.941 28.738 -0.346 0.000 1.222 126 Q HN 0.860 nan 8.270 nan 0.000 0.482 127 T N -2.619 111.842 114.554 -0.154 0.000 3.054 127 T HA 0.088 4.438 4.350 0.000 0.000 0.259 127 T C 0.942 175.598 174.700 -0.074 0.000 1.092 127 T CA -0.120 61.916 62.100 -0.106 0.000 1.121 127 T CB 0.008 68.834 68.868 -0.069 0.000 0.912 127 T HN 0.249 nan 8.240 nan 0.000 0.489 128 L N 3.676 124.862 121.223 -0.061 0.000 2.461 128 L HA 0.496 4.836 4.340 0.000 0.000 0.272 128 L C 0.252 177.091 176.870 -0.051 0.000 1.197 128 L CA 0.630 55.453 54.840 -0.028 0.000 0.836 128 L CB 0.830 42.898 42.059 0.016 0.000 1.105 128 L HN 0.545 nan 8.230 nan 0.000 0.477 129 T N 1.916 116.461 114.554 -0.015 0.000 2.841 129 T HA 0.621 4.971 4.350 0.000 0.000 0.296 129 T C -0.441 174.279 174.700 0.034 0.000 1.166 129 T CA -0.689 61.409 62.100 -0.003 0.000 1.007 129 T CB 0.924 69.796 68.868 0.008 0.000 1.253 129 T HN 0.413 nan 8.240 nan 0.000 0.511 130 I N 2.323 122.924 120.570 0.051 0.000 2.460 130 I HA 0.544 4.714 4.170 0.000 0.000 0.277 130 I C 1.244 177.399 176.117 0.062 0.000 1.057 130 I CA 0.035 61.384 61.300 0.082 0.000 1.179 130 I CB 0.297 38.370 38.000 0.121 0.000 1.329 130 I HN 1.276 nan 8.210 nan 0.000 0.478 131 G N 4.146 112.976 108.800 0.050 0.000 2.556 131 G HA2 -0.318 3.642 3.960 0.000 0.000 0.283 131 G HA3 -0.318 3.642 3.960 0.000 0.000 0.283 131 G C 0.740 175.662 174.900 0.037 0.000 1.177 131 G CA 0.409 45.533 45.100 0.040 0.000 0.978 131 G HN 0.439 nan 8.290 nan 0.000 0.554 132 S N 0.903 116.626 115.700 0.037 0.000 2.562 132 S HA 0.243 4.713 4.470 0.000 0.000 0.221 132 S C 1.062 175.689 174.600 0.045 0.000 0.975 132 S CA 1.245 59.467 58.200 0.037 0.000 0.918 132 S CB 0.085 63.306 63.200 0.035 0.000 0.772 132 S HN 0.826 nan 8.310 nan 0.000 0.531 133 T N 3.651 118.235 114.554 0.050 0.000 2.834 133 T HA 0.167 4.517 4.350 0.000 0.000 0.298 133 T C 0.202 174.936 174.700 0.056 0.000 0.966 133 T CA 0.018 62.152 62.100 0.056 0.000 1.141 133 T CB 0.571 69.475 68.868 0.061 0.000 0.905 133 T HN 0.333 nan 8.240 nan 0.000 0.535 134 Q N 2.127 121.978 119.800 0.085 0.000 2.368 134 Q HA 0.466 4.806 4.340 0.000 0.000 0.237 134 Q C -0.256 175.812 176.000 0.113 0.000 0.987 134 Q CA -0.213 55.657 55.803 0.111 0.000 0.896 134 Q CB 1.002 29.900 28.738 0.267 0.000 1.241 134 Q HN 0.595 nan 8.270 nan 0.000 0.485 135 I N 1.065 121.640 120.570 0.009 0.000 2.436 135 I HA 0.338 4.508 4.170 0.000 0.000 0.289 135 I C -1.227 174.810 176.117 -0.133 0.000 1.010 135 I CA -0.601 60.654 61.300 -0.074 0.000 1.098 135 I CB 1.043 38.892 38.000 -0.251 0.000 1.266 135 I HN 0.488 nan 8.210 nan 0.000 0.434 136 W N 5.063 126.216 121.300 -0.246 0.000 2.819 136 W HA 0.585 5.245 4.660 0.000 0.000 0.337 136 W C -0.916 175.461 176.519 -0.236 0.000 1.077 136 W CA -0.667 56.551 57.345 -0.212 0.000 1.226 136 W CB 1.827 31.201 29.460 -0.142 0.000 1.419 136 W HN -0.030 nan 8.180 nan 0.000 0.502 137 V N 5.388 125.301 119.914 -0.001 0.000 2.334 137 V HA 0.453 4.574 4.120 0.000 0.000 0.281 137 V C -0.139 176.164 176.094 0.347 0.000 1.016 137 V CA -0.767 61.556 62.300 0.038 0.000 0.832 137 V CB 0.384 32.095 31.823 -0.185 0.000 0.999 137 V HN 0.366 nan 8.190 nan 0.000 0.439 138 L N 7.118 128.513 121.223 0.287 0.000 2.333 138 L HA 0.626 4.966 4.340 0.000 0.000 0.269 138 L C -2.334 174.702 176.870 0.277 0.000 1.010 138 L CA -2.144 52.794 54.840 0.163 0.000 0.818 138 L CB 2.654 44.530 42.059 -0.304 0.000 1.306 138 L HN 0.356 nan 8.230 nan 0.000 0.430 139 P HA 0.013 nan 4.420 nan 0.000 0.271 139 P C -1.044 176.382 177.300 0.212 0.000 1.218 139 P CA -0.258 62.813 63.100 -0.049 0.000 0.780 139 P CB 0.603 32.080 31.700 -0.371 0.000 0.901 140 N N 3.278 122.115 118.700 0.227 0.000 2.483 140 N HA 0.049 4.789 4.740 0.000 0.000 0.264 140 N C -1.256 174.342 175.510 0.147 0.000 1.197 140 N CA -1.283 51.899 53.050 0.220 0.000 0.927 140 N CB 0.347 38.955 38.487 0.201 0.000 1.065 140 N HN 0.298 nan 8.380 nan 0.000 0.461 141 P HA 0.001 nan 4.420 nan 0.000 0.255 141 P C -0.476 176.855 177.300 0.051 0.000 1.248 141 P CA 0.014 63.129 63.100 0.025 0.000 0.807 141 P CB -0.053 31.605 31.700 -0.071 0.000 1.150 142 S N -0.357 115.403 115.700 0.100 0.000 2.566 142 S HA 0.139 4.609 4.470 0.000 0.000 0.280 142 S C 1.804 176.432 174.600 0.047 0.000 1.343 142 S CA 0.250 58.502 58.200 0.086 0.000 1.036 142 S CB 0.219 63.461 63.200 0.070 0.000 0.866 142 S HN 0.138 nan 8.310 nan 0.000 0.526 143 G N 0.991 109.816 108.800 0.041 0.000 2.498 143 G HA2 -0.100 3.860 3.960 0.000 0.000 0.219 143 G HA3 -0.100 3.860 3.960 0.000 0.000 0.219 143 G C 1.015 175.922 174.900 0.012 0.000 1.119 143 G CA 0.424 45.545 45.100 0.034 0.000 0.766 143 G HN 0.651 nan 8.290 nan 0.000 0.552 144 L N 0.953 122.174 121.223 -0.003 0.000 2.395 144 L HA 0.292 4.632 4.340 0.000 0.000 0.218 144 L C 1.351 178.234 176.870 0.022 0.000 1.130 144 L CA 0.223 55.063 54.840 0.001 0.000 0.826 144 L CB -0.118 41.931 42.059 -0.015 0.000 0.941 144 L HN -0.042 nan 8.230 nan 0.000 0.451 145 S N -0.336 115.384 115.700 0.033 0.000 2.565 145 S HA 0.173 4.643 4.470 0.000 0.000 0.276 145 S C 1.123 175.741 174.600 0.030 0.000 1.326 145 S CA -0.480 57.747 58.200 0.045 0.000 1.045 145 S CB 0.770 64.004 63.200 0.058 0.000 0.918 145 S HN 0.242 nan 8.310 nan 0.000 0.505 146 R N 0.861 121.382 120.500 0.035 0.000 2.319 146 R HA 0.088 4.428 4.340 0.000 0.000 0.204 146 R C -0.294 176.011 176.300 0.008 0.000 0.954 146 R CA 0.042 56.156 56.100 0.024 0.000 1.066 146 R CB -0.382 29.937 30.300 0.032 0.000 0.991 146 R HN 0.329 nan 8.270 nan 0.000 0.486 147 V N 1.869 121.780 119.914 -0.004 0.000 2.583 147 V HA 0.054 4.174 4.120 0.000 0.000 0.287 147 V C 0.875 176.945 176.094 -0.040 0.000 1.051 147 V CA -0.680 61.598 62.300 -0.036 0.000 1.010 147 V CB 1.397 33.179 31.823 -0.069 0.000 0.988 147 V HN 0.263 nan 8.190 nan 0.000 0.478 148 S N 4.246 119.918 115.700 -0.046 0.000 2.603 148 S HA 0.256 4.726 4.470 0.000 0.000 0.268 148 S C 0.880 175.441 174.600 -0.066 0.000 1.317 148 S CA -0.494 57.679 58.200 -0.045 0.000 1.012 148 S CB 0.972 64.149 63.200 -0.039 0.000 0.926 148 S HN 0.630 nan 8.310 nan 0.000 0.539 149 L N 0.973 122.157 121.223 -0.066 0.000 2.079 149 L HA -0.061 4.280 4.340 0.000 0.000 0.210 149 L C 2.503 179.313 176.870 -0.101 0.000 1.081 149 L CA 2.119 56.904 54.840 -0.093 0.000 0.752 149 L CB -1.011 41.003 42.059 -0.075 0.000 0.896 149 L HN 1.010 nan 8.230 nan 0.000 0.433 150 E N -0.783 119.371 120.200 -0.076 0.000 2.051 150 E HA -0.234 4.116 4.350 0.000 0.000 0.192 150 E C 1.953 178.509 176.600 -0.074 0.000 0.991 150 E CA 1.209 57.566 56.400 -0.071 0.000 0.799 150 E CB 0.075 29.744 29.700 -0.052 0.000 0.748 150 E HN 0.397 nan 8.360 nan 0.000 0.449 151 K N 0.221 120.576 120.400 -0.075 0.000 2.097 151 K HA -0.136 4.184 4.320 0.000 0.000 0.205 151 K C 2.182 178.733 176.600 -0.082 0.000 1.050 151 K CA 0.486 56.725 56.287 -0.080 0.000 0.938 151 K CB -0.329 32.112 32.500 -0.098 0.000 0.718 151 K HN 0.162 nan 8.250 nan 0.000 0.442 152 L N 0.925 122.085 121.223 -0.104 0.000 1.994 152 L HA -0.151 4.190 4.340 0.000 0.000 0.208 152 L C 2.445 179.238 176.870 -0.129 0.000 1.071 152 L CA 1.290 56.052 54.840 -0.131 0.000 0.745 152 L CB -0.963 40.948 42.059 -0.246 0.000 0.892 152 L HN -0.140 nan 8.230 nan 0.000 0.431 153 V N -0.672 119.146 119.914 -0.160 0.000 2.332 153 V HA -0.304 3.816 4.120 0.000 0.000 0.248 153 V C 2.441 178.515 176.094 -0.033 0.000 1.055 153 V CA 1.704 63.925 62.300 -0.132 0.000 1.038 153 V CB -0.553 31.185 31.823 -0.143 0.000 0.651 153 V HN 0.483 nan 8.190 nan 0.000 0.450 154 E N 0.196 120.380 120.200 -0.026 0.000 2.051 154 E HA -0.204 4.146 4.350 0.000 0.000 0.192 154 E C 2.351 178.983 176.600 0.053 0.000 0.991 154 E CA 1.387 57.786 56.400 -0.002 0.000 0.799 154 E CB -0.376 29.314 29.700 -0.017 0.000 0.748 154 E HN 0.600 nan 8.360 nan 0.000 0.449 155 A N 0.428 123.299 122.820 0.086 0.000 1.902 155 A HA -0.188 4.132 4.320 0.000 0.000 0.217 155 A C 1.835 179.549 177.584 0.216 0.000 1.181 155 A CA 1.325 53.445 52.037 0.138 0.000 0.623 155 A CB -0.689 18.366 19.000 0.090 0.000 0.818 155 A HN 0.257 nan 8.150 nan 0.000 0.443 156 Y N -0.664 119.652 120.300 0.028 0.000 2.263 156 Y HA -0.035 4.515 4.550 0.000 0.000 0.292 156 Y C 2.472 178.433 175.900 0.101 0.000 1.130 156 Y CA 1.227 59.401 58.100 0.123 0.000 1.179 156 Y CB -0.424 38.111 38.460 0.124 0.000 0.998 156 Y HN 0.296 nan 8.280 nan 0.000 0.532 157 R N 0.678 121.260 120.500 0.136 0.000 2.120 157 R HA -0.188 4.152 4.340 0.000 0.000 0.234 157 R C 2.181 178.432 176.300 -0.081 0.000 1.123 157 R CA 1.474 57.542 56.100 -0.053 0.000 0.975 157 R CB -0.171 30.086 30.300 -0.071 0.000 0.866 157 R HN 0.431 nan 8.270 nan 0.000 0.446 158 E N 0.213 120.411 120.200 -0.004 0.000 2.077 158 E HA -0.225 4.125 4.350 0.000 0.000 0.193 158 E C 1.864 178.374 176.600 -0.150 0.000 0.989 158 E CA 1.194 57.607 56.400 0.022 0.000 0.800 158 E CB -0.021 29.786 29.700 0.179 0.000 0.746 158 E HN 0.263 nan 8.360 nan 0.000 0.452 159 L N 1.455 122.454 121.223 -0.374 0.000 2.027 159 L HA -0.133 4.208 4.340 0.000 0.000 0.206 159 L C 1.924 178.532 176.870 -0.437 0.000 1.074 159 L CA 2.445 56.778 54.840 -0.846 0.000 0.745 159 L CB -0.733 40.852 42.059 -0.789 0.000 0.898 159 L HN 0.105 nan 8.230 nan 0.000 0.433 160 D N -1.072 119.100 120.400 -0.380 0.000 2.133 160 D HA -0.266 4.374 4.640 0.000 0.000 0.195 160 D C 2.086 178.173 176.300 -0.355 0.000 0.997 160 D CA 1.671 55.276 54.000 -0.658 0.000 0.840 160 D CB -0.024 40.115 40.800 -1.101 0.000 0.947 160 D HN 0.574 nan 8.370 nan 0.000 0.452 161 Q N -0.599 119.049 119.800 -0.254 0.000 2.230 161 Q HA 0.046 4.387 4.340 0.000 0.000 0.202 161 Q C 2.135 178.085 176.000 -0.084 0.000 0.963 161 Q CA 1.009 56.726 55.803 -0.145 0.000 0.866 161 Q CB 0.001 28.681 28.738 -0.098 0.000 0.931 161 Q HN 0.358 nan 8.270 nan 0.000 0.452 162 A N 0.755 123.523 122.820 -0.087 0.000 2.014 162 A HA -0.021 4.299 4.320 0.000 0.000 0.218 162 A C 1.037 178.621 177.584 0.000 0.000 1.163 162 A CA 0.562 52.610 52.037 0.017 0.000 0.652 162 A CB -0.085 18.999 19.000 0.141 0.000 0.808 162 A HN 0.234 nan 8.150 nan 0.000 0.449 163 L N 2.229 123.410 121.223 -0.071 0.000 2.352 163 L HA 0.264 4.604 4.340 0.000 0.000 0.272 163 L C 0.193 177.041 176.870 -0.037 0.000 1.109 163 L CA -0.889 53.928 54.840 -0.039 0.000 0.952 163 L CB 0.501 42.528 42.059 -0.053 0.000 1.314 163 L HN 0.252 nan 8.230 nan 0.000 0.427 164 V N 1.877 121.782 119.914 -0.016 0.000 2.901 164 V HA 0.359 4.480 4.120 0.000 0.000 0.307 164 V C 0.844 176.932 176.094 -0.010 0.000 1.084 164 V CA -0.461 61.830 62.300 -0.016 0.000 1.184 164 V CB 0.986 32.807 31.823 -0.004 0.000 0.941 164 V HN 0.526 nan 8.190 nan 0.000 0.493 165 V N 0.000 119.906 119.914 -0.013 0.000 2.409 165 V HA 0.000 4.120 4.120 0.000 0.000 0.244 165 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 165 V CB 0.000 31.827 31.823 0.006 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556