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 146l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM MQQKRWDELA VNMAKSRWYN QTPNRAKRII DATA SEQUENCE TTWRTGTWDA YK 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 0.000 175.745 176.300 -0.924 0.000 1.140 1 M CA 0.000 54.790 55.300 -0.850 0.000 0.988 1 M CB 0.000 31.779 32.600 -1.368 0.000 1.302 2 N N 2.168 120.431 118.700 -0.728 0.000 3.039 2 N HA 0.481 5.220 4.740 -0.000 0.000 0.257 2 N C -0.098 175.241 175.510 -0.286 0.000 1.497 2 N CA -0.670 52.142 53.050 -0.397 0.000 0.861 2 N CB 0.280 38.698 38.487 -0.114 0.000 1.479 2 N HN 0.628 nan 8.380 nan 0.000 0.547 3 I N -0.259 120.249 120.570 -0.103 0.000 2.194 3 I HA -0.059 4.111 4.170 -0.000 0.000 0.246 3 I C 1.199 177.154 176.117 -0.270 0.000 1.093 3 I CA 1.483 62.674 61.300 -0.181 0.000 1.355 3 I CB -0.564 37.302 38.000 -0.223 0.000 1.046 3 I HN 0.601 nan 8.210 nan 0.000 0.413 4 F N 0.928 120.804 119.950 -0.124 0.000 2.113 4 F HA -0.164 4.363 4.527 0.000 0.000 0.297 4 F C 2.518 178.362 175.800 0.073 0.000 1.103 4 F CA 1.857 59.837 58.000 -0.032 0.000 1.248 4 F CB -0.750 38.205 39.000 -0.074 0.000 0.999 4 F HN 0.110 nan 8.300 nan 0.000 0.475 5 E N -0.153 120.120 120.200 0.121 0.000 2.110 5 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 5 E C 2.201 178.763 176.600 -0.064 0.000 0.988 5 E CA 1.315 57.718 56.400 0.006 0.000 0.804 5 E CB -0.289 29.343 29.700 -0.114 0.000 0.745 5 E HN 0.430 nan 8.360 nan 0.000 0.458 6 M N 0.658 120.145 119.600 -0.189 0.000 2.067 6 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 6 M C 2.104 178.338 176.300 -0.110 0.000 1.069 6 M CA 1.509 56.630 55.300 -0.299 0.000 1.117 6 M CB 0.019 32.377 32.600 -0.403 0.000 1.334 6 M HN 0.129 nan 8.290 nan 0.000 0.407 7 L N -0.206 120.969 121.223 -0.081 0.000 2.201 7 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 7 L C 2.586 179.412 176.870 -0.075 0.000 1.105 7 L CA 0.817 55.602 54.840 -0.091 0.000 0.775 7 L CB -0.516 41.408 42.059 -0.224 0.000 0.913 7 L HN 0.334 nan 8.230 nan 0.000 0.440 8 R N 0.817 121.306 120.500 -0.018 0.000 2.092 8 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 8 R C 1.969 178.246 176.300 -0.039 0.000 1.119 8 R CA 1.562 57.598 56.100 -0.107 0.000 0.970 8 R CB -0.450 29.839 30.300 -0.018 0.000 0.864 8 R HN 0.265 nan 8.270 nan 0.000 0.440 9 I N 0.400 120.988 120.570 0.030 0.000 2.286 9 I HA -0.213 3.957 4.170 -0.000 0.000 0.245 9 I C 1.403 177.573 176.117 0.090 0.000 1.104 9 I CA 1.448 62.796 61.300 0.080 0.000 1.397 9 I CB -0.243 37.866 38.000 0.182 0.000 1.072 9 I HN 0.174 nan 8.210 nan 0.000 0.417 10 D N 0.383 120.859 120.400 0.126 0.000 2.183 10 D HA -0.124 4.516 4.640 -0.000 0.000 0.203 10 D C 2.044 178.392 176.300 0.081 0.000 0.969 10 D CA 1.045 55.123 54.000 0.129 0.000 0.842 10 D CB 0.001 40.911 40.800 0.183 0.000 0.957 10 D HN 0.357 nan 8.370 nan 0.000 0.484 11 E N -0.068 120.154 120.200 0.037 0.000 2.340 11 E HA 0.225 4.574 4.350 -0.000 0.000 0.198 11 E C 1.409 178.017 176.600 0.014 0.000 0.961 11 E CA 0.499 56.933 56.400 0.057 0.000 0.905 11 E CB 0.767 30.510 29.700 0.071 0.000 0.884 11 E HN 0.179 nan 8.360 nan 0.000 0.491 12 G N 1.637 110.414 108.800 -0.039 0.000 2.693 12 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.226 12 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.226 12 G C -0.985 173.865 174.900 -0.083 0.000 1.354 12 G CA -0.122 44.939 45.100 -0.065 0.000 0.873 12 G HN 0.184 nan 8.290 nan 0.000 0.562 13 L N -0.262 120.912 121.223 -0.082 0.000 2.470 13 L HA 0.888 5.228 4.340 -0.000 0.000 0.268 13 L C -0.245 176.594 176.870 -0.052 0.000 0.964 13 L CA -0.659 54.147 54.840 -0.056 0.000 0.839 13 L CB 1.856 43.883 42.059 -0.054 0.000 1.276 13 L HN 0.862 nan 8.230 nan 0.000 0.403 14 R N 5.116 125.618 120.500 0.003 0.000 2.574 14 R HA 0.516 4.856 4.340 -0.000 0.000 0.288 14 R C -0.070 176.294 176.300 0.107 0.000 1.004 14 R CA -0.705 55.400 56.100 0.009 0.000 0.895 14 R CB 1.970 32.188 30.300 -0.137 0.000 1.191 14 R HN 0.710 nan 8.270 nan 0.000 0.444 15 L N 1.806 123.074 121.223 0.075 0.000 2.607 15 L HA 0.209 4.549 4.340 -0.000 0.000 0.228 15 L C 0.123 177.052 176.870 0.097 0.000 1.123 15 L CA 0.580 55.468 54.840 0.079 0.000 0.890 15 L CB -0.103 41.983 42.059 0.045 0.000 1.103 15 L HN 0.320 nan 8.230 nan 0.000 0.468 16 K N 0.728 121.208 120.400 0.133 0.000 2.318 16 K HA 0.473 4.793 4.320 -0.000 0.000 0.249 16 K C -0.363 176.367 176.600 0.216 0.000 0.942 16 K CA -1.014 55.355 56.287 0.136 0.000 0.808 16 K CB 2.693 35.257 32.500 0.108 0.000 1.189 16 K HN -0.125 nan 8.250 nan 0.000 0.428 17 I N 2.512 123.177 120.570 0.160 0.000 2.948 17 I HA -0.175 3.995 4.170 -0.000 0.000 0.303 17 I C -0.120 176.163 176.117 0.277 0.000 1.224 17 I CA 0.674 62.074 61.300 0.166 0.000 1.442 17 I CB -0.234 37.821 38.000 0.090 0.000 1.328 17 I HN 0.578 nan 8.210 nan 0.000 0.578 18 Y N 4.060 124.467 120.300 0.180 0.000 2.655 18 Y HA 0.590 5.140 4.550 -0.000 0.000 0.336 18 Y C -1.315 174.657 175.900 0.120 0.000 1.154 18 Y CA -1.587 56.598 58.100 0.142 0.000 1.055 18 Y CB 0.899 39.407 38.460 0.081 0.000 1.295 18 Y HN 0.254 nan 8.280 nan 0.000 0.465 19 K N 2.607 123.102 120.400 0.160 0.000 2.183 19 K HA 0.189 4.509 4.320 -0.000 0.000 0.274 19 K C -0.716 175.937 176.600 0.088 0.000 1.009 19 K CA -0.704 55.545 56.287 -0.065 0.000 0.888 19 K CB 1.124 33.527 32.500 -0.162 0.000 1.078 19 K HN 0.868 nan 8.250 nan 0.000 0.459 20 D N 0.869 121.247 120.400 -0.037 0.000 2.325 20 D HA -0.091 4.549 4.640 -0.000 0.000 0.262 20 D C 1.152 177.463 176.300 0.019 0.000 1.263 20 D CA -0.030 54.023 54.000 0.089 0.000 1.020 20 D CB -0.072 40.775 40.800 0.079 0.000 1.117 20 D HN 0.549 nan 8.370 nan 0.000 0.545 21 T N -3.467 111.102 114.554 0.025 0.000 3.035 21 T HA -0.069 4.280 4.350 -0.000 0.000 0.268 21 T C 1.019 175.661 174.700 -0.097 0.000 1.109 21 T CA 0.773 62.862 62.100 -0.018 0.000 1.119 21 T CB -0.260 68.616 68.868 0.014 0.000 0.900 21 T HN 0.466 nan 8.240 nan 0.000 0.503 22 E N 0.647 120.729 120.200 -0.197 0.000 2.481 22 E HA 0.292 4.642 4.350 -0.000 0.000 0.198 22 E C 1.465 177.670 176.600 -0.659 0.000 1.027 22 E CA 0.316 56.475 56.400 -0.401 0.000 0.900 22 E CB 0.374 29.789 29.700 -0.475 0.000 0.993 22 E HN 0.688 nan 8.360 nan 0.000 0.482 23 G N 1.397 109.921 108.800 -0.460 0.000 2.157 23 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.248 23 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.248 23 G C -0.214 174.430 174.900 -0.426 0.000 0.979 23 G CA -0.005 44.855 45.100 -0.400 0.000 0.650 23 G HN 0.156 nan 8.290 nan 0.000 0.529 24 Y N -0.212 119.968 120.300 -0.201 0.000 2.320 24 Y HA 0.634 5.184 4.550 -0.000 0.000 0.324 24 Y C 0.786 176.511 175.900 -0.292 0.000 1.190 24 Y CA -2.024 55.933 58.100 -0.238 0.000 1.215 24 Y CB 0.360 38.754 38.460 -0.110 0.000 1.221 24 Y HN 0.148 nan 8.280 nan 0.000 0.486 25 Y N 1.338 121.686 120.300 0.081 0.000 2.632 25 Y HA 0.247 4.796 4.550 -0.000 0.000 0.329 25 Y C 0.636 176.450 175.900 -0.144 0.000 1.174 25 Y CA 0.322 58.389 58.100 -0.055 0.000 1.469 25 Y CB 0.061 38.510 38.460 -0.020 0.000 1.242 25 Y HN 0.525 nan 8.280 nan 0.000 0.540 26 T N 4.622 119.059 114.554 -0.195 0.000 2.864 26 T HA 0.724 5.074 4.350 -0.000 0.000 0.299 26 T C -1.234 173.218 174.700 -0.413 0.000 1.166 26 T CA -0.723 61.161 62.100 -0.361 0.000 1.007 26 T CB 2.075 70.556 68.868 -0.645 0.000 1.219 26 T HN 0.526 nan 8.240 nan 0.000 0.506 27 I N -0.511 120.012 120.570 -0.079 0.000 3.066 27 I HA 0.564 4.734 4.170 -0.000 0.000 0.307 27 I C 0.582 176.866 176.117 0.278 0.000 1.366 27 I CA 0.317 61.713 61.300 0.160 0.000 0.972 27 I CB 1.591 39.673 38.000 0.138 0.000 1.307 27 I HN 0.907 nan 8.210 nan 0.000 0.470 28 G N 4.330 113.291 108.800 0.269 0.000 2.561 28 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.289 28 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.289 28 G C -0.101 174.899 174.900 0.167 0.000 1.169 28 G CA 0.417 45.624 45.100 0.178 0.000 0.980 28 G HN 0.735 nan 8.290 nan 0.000 0.550 29 I N 2.695 123.326 120.570 0.101 0.000 2.448 29 I HA 0.485 4.655 4.170 -0.000 0.000 0.284 29 I C 1.370 177.610 176.117 0.204 0.000 1.135 29 I CA 0.825 62.104 61.300 -0.035 0.000 1.207 29 I CB 0.302 37.952 38.000 -0.583 0.000 1.548 29 I HN 1.786 nan 8.210 nan 0.000 0.543 30 G N 2.706 111.691 108.800 0.309 0.000 2.198 30 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.260 30 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.260 30 G C 0.155 175.224 174.900 0.283 0.000 1.025 30 G CA -0.014 45.314 45.100 0.379 0.000 0.769 30 G HN 0.720 nan 8.290 nan 0.000 0.507 31 H N -0.368 118.796 119.070 0.158 0.000 2.911 31 H HA 0.534 5.090 4.556 -0.000 0.000 0.273 31 H C 0.637 175.964 175.328 -0.002 0.000 1.157 31 H CA -0.758 55.328 56.048 0.063 0.000 1.402 31 H CB 0.417 30.234 29.762 0.092 0.000 1.463 31 H HN 0.363 nan 8.280 nan 0.000 0.475 32 L N 5.759 126.733 121.223 -0.414 0.000 2.462 32 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 32 L C -0.055 176.635 176.870 -0.301 0.000 1.166 32 L CA 0.386 55.062 54.840 -0.274 0.000 0.880 32 L CB 0.313 42.236 42.059 -0.228 0.000 1.142 32 L HN 0.841 nan 8.230 nan 0.000 0.473 33 L N 3.097 124.270 121.223 -0.084 0.000 2.130 33 L HA 0.225 4.565 4.340 -0.000 0.000 0.200 33 L C 0.848 177.699 176.870 -0.031 0.000 1.075 33 L CA 0.826 55.664 54.840 -0.004 0.000 0.768 33 L CB -0.097 42.004 42.059 0.070 0.000 0.933 33 L HN 0.785 nan 8.230 nan 0.000 0.451 34 T N -2.121 112.426 114.554 -0.011 0.000 2.886 34 T HA 0.209 4.559 4.350 -0.000 0.000 0.330 34 T C -0.211 174.438 174.700 -0.086 0.000 1.488 34 T CA -0.652 61.423 62.100 -0.042 0.000 1.054 34 T CB 1.645 70.521 68.868 0.014 0.000 1.348 34 T HN -0.025 nan 8.240 nan 0.000 0.489 35 K N 1.005 121.263 120.400 -0.237 0.000 2.361 35 K HA 0.164 4.484 4.320 -0.000 0.000 0.196 35 K C 1.094 177.649 176.600 -0.074 0.000 1.039 35 K CA 0.153 56.148 56.287 -0.487 0.000 1.001 35 K CB 0.167 32.260 32.500 -0.679 0.000 0.795 35 K HN 0.571 nan 8.250 nan 0.000 0.495 36 S N 1.651 117.358 115.700 0.012 0.000 2.568 36 S HA 0.066 4.536 4.470 -0.000 0.000 0.282 36 S C -1.802 172.929 174.600 0.218 0.000 1.338 36 S CA -1.202 57.053 58.200 0.091 0.000 1.045 36 S CB 0.706 63.938 63.200 0.054 0.000 0.873 36 S HN -0.094 nan 8.310 nan 0.000 0.516 37 P HA 0.086 nan 4.420 nan 0.000 0.233 37 P C 0.154 177.634 177.300 0.299 0.000 1.167 37 P CA 0.426 63.660 63.100 0.223 0.000 0.770 37 P CB -0.013 31.764 31.700 0.129 0.000 0.837 38 S N -0.128 115.695 115.700 0.204 0.000 2.457 38 S HA 0.233 4.703 4.470 -0.000 0.000 0.289 38 S C 0.962 175.496 174.600 -0.110 0.000 1.163 38 S CA -0.710 57.538 58.200 0.081 0.000 1.078 38 S CB 0.333 63.548 63.200 0.025 0.000 0.987 38 S HN -0.156 nan 8.310 nan 0.000 0.482 39 L N 5.894 126.985 121.223 -0.220 0.000 2.131 39 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 39 L C 1.927 178.613 176.870 -0.306 0.000 1.092 39 L CA 1.790 56.325 54.840 -0.508 0.000 0.759 39 L CB -0.573 41.311 42.059 -0.291 0.000 0.903 39 L HN 0.701 nan 8.230 nan 0.000 0.435 40 N N -0.010 118.596 118.700 -0.156 0.000 2.188 40 N HA -0.117 4.623 4.740 -0.000 0.000 0.184 40 N C 1.828 177.277 175.510 -0.101 0.000 1.018 40 N CA 1.387 54.375 53.050 -0.104 0.000 0.858 40 N CB -0.306 38.147 38.487 -0.057 0.000 0.989 40 N HN 0.489 nan 8.380 nan 0.000 0.426 41 A N 1.195 123.958 122.820 -0.094 0.000 1.972 41 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 41 A C 2.371 179.902 177.584 -0.089 0.000 1.169 41 A CA 1.752 53.749 52.037 -0.067 0.000 0.635 41 A CB -0.545 18.435 19.000 -0.033 0.000 0.810 41 A HN 0.330 nan 8.150 nan 0.000 0.446 42 A N -0.186 122.529 122.820 -0.176 0.000 1.929 42 A HA -0.077 4.243 4.320 -0.000 0.000 0.216 42 A C 2.068 179.576 177.584 -0.128 0.000 1.176 42 A CA 1.569 53.496 52.037 -0.182 0.000 0.628 42 A CB -0.336 18.415 19.000 -0.416 0.000 0.816 42 A HN 0.527 nan 8.150 nan 0.000 0.444 43 K N -0.184 120.130 120.400 -0.144 0.000 2.148 43 K HA -0.093 4.226 4.320 -0.000 0.000 0.204 43 K C 2.354 178.925 176.600 -0.049 0.000 1.050 43 K CA 1.320 57.556 56.287 -0.085 0.000 0.942 43 K CB -0.160 32.291 32.500 -0.080 0.000 0.724 43 K HN 0.468 nan 8.250 nan 0.000 0.446 44 S N 0.988 116.659 115.700 -0.048 0.000 2.387 44 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 44 S C 1.816 176.406 174.600 -0.016 0.000 1.026 44 S CA 0.994 59.178 58.200 -0.028 0.000 0.972 44 S CB -0.035 63.150 63.200 -0.025 0.000 0.814 44 S HN 0.165 nan 8.310 nan 0.000 0.477 45 E N 1.027 121.218 120.200 -0.015 0.000 2.077 45 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 45 E C 2.072 178.685 176.600 0.022 0.000 0.989 45 E CA 0.896 57.300 56.400 0.007 0.000 0.800 45 E CB -0.673 29.035 29.700 0.014 0.000 0.746 45 E HN 0.496 nan 8.360 nan 0.000 0.452 46 L N 1.874 123.105 121.223 0.013 0.000 2.046 46 L HA -0.178 4.161 4.340 -0.000 0.000 0.208 46 L C 1.510 178.383 176.870 0.004 0.000 1.077 46 L CA 1.929 56.780 54.840 0.018 0.000 0.747 46 L CB -0.510 41.556 42.059 0.011 0.000 0.896 46 L HN -0.087 nan 8.230 nan 0.000 0.432 47 D N -0.404 119.994 120.400 -0.003 0.000 2.117 47 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 47 D C 2.147 178.445 176.300 -0.003 0.000 0.987 47 D CA 1.458 55.455 54.000 -0.004 0.000 0.829 47 D CB -0.068 40.727 40.800 -0.008 0.000 0.961 47 D HN 0.419 nan 8.370 nan 0.000 0.460 48 K N 0.608 121.008 120.400 0.000 0.000 2.097 48 K HA -0.050 4.270 4.320 -0.000 0.000 0.205 48 K C 1.925 178.528 176.600 0.005 0.000 1.050 48 K CA 1.287 57.576 56.287 0.003 0.000 0.938 48 K CB -0.019 32.484 32.500 0.006 0.000 0.718 48 K HN 0.025 nan 8.250 nan 0.000 0.442 49 A N 0.943 123.768 122.820 0.007 0.000 1.930 49 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 49 A C 1.965 179.534 177.584 -0.026 0.000 1.175 49 A CA 1.093 53.127 52.037 -0.005 0.000 0.627 49 A CB -0.285 18.709 19.000 -0.010 0.000 0.815 49 A HN 0.307 nan 8.150 nan 0.000 0.443 50 I N -1.523 119.034 120.570 -0.022 0.000 2.703 50 I HA 0.108 4.277 4.170 -0.000 0.000 0.259 50 I C 1.772 177.883 176.117 -0.010 0.000 1.151 50 I CA 1.436 62.724 61.300 -0.020 0.000 1.470 50 I CB -1.352 36.638 38.000 -0.016 0.000 1.112 50 I HN 0.526 nan 8.210 nan 0.000 0.437 51 G N 2.762 111.557 108.800 -0.007 0.000 2.142 51 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.225 51 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.225 51 G C 0.332 175.230 174.900 -0.003 0.000 1.015 51 G CA 0.384 45.482 45.100 -0.004 0.000 0.716 51 G HN 0.601 nan 8.290 nan 0.000 0.508 52 R N -2.045 118.453 120.500 -0.003 0.000 2.741 52 R HA 0.502 4.842 4.340 -0.000 0.000 0.274 52 R C -1.197 175.101 176.300 -0.003 0.000 1.029 52 R CA -0.938 55.160 56.100 -0.003 0.000 0.880 52 R CB 0.177 30.476 30.300 -0.001 0.000 1.264 52 R HN 0.034 nan 8.270 nan 0.000 0.465 53 N N 0.433 119.132 118.700 -0.002 0.000 2.402 53 N HA 0.070 4.810 4.740 -0.000 0.000 0.252 53 N C 0.609 176.118 175.510 -0.002 0.000 1.118 53 N CA 0.189 53.237 53.050 -0.003 0.000 0.945 53 N CB 1.349 39.834 38.487 -0.003 0.000 1.147 53 N HN 0.666 nan 8.380 nan 0.000 0.495 54 T N 0.184 114.736 114.554 -0.002 0.000 3.044 54 T HA 0.051 4.401 4.350 -0.000 0.000 0.255 54 T C 0.956 175.657 174.700 0.002 0.000 1.073 54 T CA 0.096 62.197 62.100 0.002 0.000 1.125 54 T CB -0.056 68.814 68.868 0.004 0.000 0.908 54 T HN 0.521 nan 8.240 nan 0.000 0.480 55 N N 0.811 119.509 118.700 -0.002 0.000 2.800 55 N HA -0.162 4.578 4.740 -0.000 0.000 0.250 55 N C 0.946 176.456 175.510 0.001 0.000 1.078 55 N CA 1.562 54.611 53.050 -0.002 0.000 0.804 55 N CB -1.578 36.910 38.487 0.002 0.000 1.135 55 N HN 1.172 nan 8.380 nan 0.000 0.565 56 G N -2.823 105.978 108.800 0.001 0.000 2.143 56 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.249 56 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.249 56 G C -0.162 174.756 174.900 0.030 0.000 0.981 56 G CA 0.392 45.498 45.100 0.009 0.000 0.665 56 G HN 0.844 nan 8.290 nan 0.000 0.528 57 V N 1.638 121.568 119.914 0.027 0.000 2.709 57 V HA 0.805 4.925 4.120 -0.000 0.000 0.308 57 V C 0.480 176.591 176.094 0.029 0.000 1.062 57 V CA -0.411 61.910 62.300 0.035 0.000 0.901 57 V CB 1.965 33.806 31.823 0.029 0.000 1.003 57 V HN 0.716 nan 8.190 nan 0.000 0.425 58 I N 0.744 121.335 120.570 0.036 0.000 3.206 58 I HA 0.899 5.069 4.170 -0.000 0.000 0.313 58 I C 0.172 176.305 176.117 0.027 0.000 1.103 58 I CA -0.671 60.645 61.300 0.028 0.000 0.985 58 I CB 2.488 40.505 38.000 0.028 0.000 1.240 58 I HN 0.653 nan 8.210 nan 0.000 0.464 59 T N -1.502 113.065 114.554 0.022 0.000 2.912 59 T HA 0.324 4.674 4.350 -0.000 0.000 0.280 59 T C 0.731 175.446 174.700 0.025 0.000 0.989 59 T CA -0.547 61.566 62.100 0.021 0.000 0.995 59 T CB 1.867 70.744 68.868 0.015 0.000 1.077 59 T HN 0.884 nan 8.240 nan 0.000 0.531 60 K N 0.344 120.758 120.400 0.023 0.000 2.103 60 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 60 K C 1.461 178.081 176.600 0.034 0.000 1.048 60 K CA 2.135 58.438 56.287 0.026 0.000 0.930 60 K CB -0.435 32.076 32.500 0.018 0.000 0.716 60 K HN 0.713 nan 8.250 nan 0.000 0.444 61 D N 0.073 120.488 120.400 0.026 0.000 2.144 61 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 61 D C 1.543 177.863 176.300 0.033 0.000 0.978 61 D CA 1.223 55.239 54.000 0.027 0.000 0.833 61 D CB 0.161 40.970 40.800 0.015 0.000 0.961 61 D HN 0.338 nan 8.370 nan 0.000 0.470 62 E N 0.217 120.433 120.200 0.027 0.000 2.106 62 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 62 E C 2.096 178.717 176.600 0.035 0.000 0.984 62 E CA 0.814 57.227 56.400 0.022 0.000 0.806 62 E CB -0.033 29.674 29.700 0.012 0.000 0.750 62 E HN 0.240 nan 8.360 nan 0.000 0.458 63 A N 1.319 124.169 122.820 0.050 0.000 1.930 63 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 63 A C 1.863 179.529 177.584 0.137 0.000 1.175 63 A CA 1.359 53.441 52.037 0.075 0.000 0.627 63 A CB -0.312 18.727 19.000 0.065 0.000 0.815 63 A HN 0.152 nan 8.150 nan 0.000 0.443 64 E N -0.569 119.712 120.200 0.135 0.000 2.152 64 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 64 E C 2.008 178.728 176.600 0.201 0.000 0.983 64 E CA 1.127 57.658 56.400 0.218 0.000 0.818 64 E CB -0.078 29.711 29.700 0.148 0.000 0.758 64 E HN 0.672 nan 8.360 nan 0.000 0.467 65 K N 1.198 121.666 120.400 0.113 0.000 2.057 65 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 65 K C 2.082 178.742 176.600 0.100 0.000 1.050 65 K CA 0.836 57.172 56.287 0.081 0.000 0.935 65 K CB -0.004 32.517 32.500 0.036 0.000 0.715 65 K HN 0.056 nan 8.250 nan 0.000 0.439 66 L N 0.233 121.503 121.223 0.079 0.000 2.079 66 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 66 L C 2.436 179.463 176.870 0.261 0.000 1.081 66 L CA 0.998 55.860 54.840 0.037 0.000 0.752 66 L CB -0.511 41.464 42.059 -0.139 0.000 0.896 66 L HN 0.238 nan 8.230 nan 0.000 0.433 67 F N 1.460 121.509 119.950 0.166 0.000 2.134 67 F HA -0.196 4.331 4.527 0.000 0.000 0.299 67 F C 2.428 178.423 175.800 0.324 0.000 1.097 67 F CA 1.399 59.570 58.000 0.285 0.000 1.264 67 F CB -0.532 38.620 39.000 0.254 0.000 1.001 67 F HN 0.111 nan 8.300 nan 0.000 0.479 68 N N 0.523 119.356 118.700 0.221 0.000 2.104 68 N HA -0.196 4.544 4.740 -0.000 0.000 0.190 68 N C 1.866 177.452 175.510 0.127 0.000 1.024 68 N CA 1.619 54.758 53.050 0.148 0.000 0.853 68 N CB -0.571 37.963 38.487 0.079 0.000 1.008 68 N HN 0.511 nan 8.380 nan 0.000 0.424 69 Q N 0.266 120.143 119.800 0.128 0.000 2.124 69 Q HA -0.100 4.240 4.340 -0.000 0.000 0.202 69 Q C 1.068 177.143 176.000 0.125 0.000 0.977 69 Q CA 1.036 56.901 55.803 0.104 0.000 0.850 69 Q CB 0.032 28.822 28.738 0.087 0.000 0.901 69 Q HN 0.341 nan 8.270 nan 0.000 0.429 70 D N -0.156 120.367 120.400 0.206 0.000 2.117 70 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 70 D C 1.971 178.405 176.300 0.223 0.000 0.982 70 D CA 0.848 54.985 54.000 0.229 0.000 0.828 70 D CB -0.094 40.918 40.800 0.354 0.000 0.967 70 D HN 0.041 nan 8.370 nan 0.000 0.464 71 V N 1.086 121.093 119.914 0.155 0.000 2.358 71 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 71 V C 2.118 178.204 176.094 -0.013 0.000 1.047 71 V CA 1.830 64.113 62.300 -0.028 0.000 1.035 71 V CB -0.455 31.055 31.823 -0.521 0.000 0.658 71 V HN 0.096 nan 8.190 nan 0.000 0.452 72 D N 0.332 120.745 120.400 0.023 0.000 2.123 72 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 72 D C 2.101 178.406 176.300 0.009 0.000 0.992 72 D CA 1.534 55.547 54.000 0.022 0.000 0.833 72 D CB -0.144 40.681 40.800 0.042 0.000 0.954 72 D HN 0.375 nan 8.370 nan 0.000 0.455 73 A N 0.267 123.100 122.820 0.023 0.000 1.933 73 A HA 0.060 4.380 4.320 -0.000 0.000 0.218 73 A C 2.333 179.910 177.584 -0.011 0.000 1.175 73 A CA 2.004 54.044 52.037 0.004 0.000 0.628 73 A CB -0.938 18.066 19.000 0.006 0.000 0.814 73 A HN 0.328 nan 8.150 nan 0.000 0.444 74 A N -0.477 122.349 122.820 0.010 0.000 1.873 74 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 74 A C 2.231 179.790 177.584 -0.041 0.000 1.186 74 A CA 1.753 53.795 52.037 0.009 0.000 0.616 74 A CB -0.978 18.079 19.000 0.095 0.000 0.823 74 A HN 0.373 nan 8.150 nan 0.000 0.442 75 V N 0.008 119.887 119.914 -0.058 0.000 2.255 75 V HA -0.286 3.833 4.120 -0.000 0.000 0.247 75 V C 2.647 178.649 176.094 -0.154 0.000 1.051 75 V CA 2.356 64.577 62.300 -0.133 0.000 1.018 75 V CB -0.839 30.924 31.823 -0.101 0.000 0.641 75 V HN 0.517 nan 8.190 nan 0.000 0.445 76 R N -0.039 120.407 120.500 -0.090 0.000 2.096 76 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 76 R C 2.457 178.710 176.300 -0.080 0.000 1.127 76 R CA 1.342 57.394 56.100 -0.079 0.000 0.968 76 R CB -0.804 29.470 30.300 -0.044 0.000 0.861 76 R HN 0.621 nan 8.270 nan 0.000 0.440 77 G N 1.227 109.985 108.800 -0.069 0.000 2.446 77 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 77 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 77 G C 1.427 176.282 174.900 -0.075 0.000 1.168 77 G CA 0.690 45.754 45.100 -0.059 0.000 0.771 77 G HN 0.175 nan 8.290 nan 0.000 0.551 78 I N 0.462 120.967 120.570 -0.109 0.000 2.163 78 I HA -0.169 4.001 4.170 -0.000 0.000 0.243 78 I C 2.617 178.648 176.117 -0.142 0.000 1.085 78 I CA 0.890 62.111 61.300 -0.132 0.000 1.347 78 I CB -0.160 37.698 38.000 -0.236 0.000 1.044 78 I HN 0.127 nan 8.210 nan 0.000 0.408 79 L N -0.152 120.959 121.223 -0.186 0.000 2.362 79 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 79 L C 2.328 179.155 176.870 -0.070 0.000 1.134 79 L CA 0.927 55.682 54.840 -0.142 0.000 0.807 79 L CB -0.439 41.530 42.059 -0.150 0.000 0.927 79 L HN 0.170 nan 8.230 nan 0.000 0.447 80 R N -0.777 119.687 120.500 -0.060 0.000 2.290 80 R HA 0.076 4.416 4.340 -0.000 0.000 0.197 80 R C 0.628 176.913 176.300 -0.025 0.000 0.913 80 R CA -0.156 55.922 56.100 -0.036 0.000 1.040 80 R CB 0.087 30.368 30.300 -0.033 0.000 0.992 80 R HN 0.204 nan 8.270 nan 0.000 0.500 81 N N 0.875 119.559 118.700 -0.028 0.000 2.422 81 N HA 0.077 4.817 4.740 -0.000 0.000 0.264 81 N C 0.540 176.049 175.510 -0.001 0.000 1.063 81 N CA 0.101 53.142 53.050 -0.014 0.000 0.959 81 N CB 1.700 40.177 38.487 -0.016 0.000 1.087 81 N HN 0.032 nan 8.380 nan 0.000 0.483 82 A N 4.826 127.647 122.820 0.002 0.000 1.940 82 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 82 A C 1.894 179.488 177.584 0.017 0.000 1.176 82 A CA 1.490 53.532 52.037 0.009 0.000 0.631 82 A CB -0.074 18.930 19.000 0.007 0.000 0.814 82 A HN 0.794 nan 8.150 nan 0.000 0.446 83 K N -0.786 119.624 120.400 0.017 0.000 2.211 83 K HA 0.240 4.560 4.320 -0.000 0.000 0.201 83 K C 1.683 178.305 176.600 0.037 0.000 1.052 83 K CA 0.665 56.966 56.287 0.024 0.000 0.973 83 K CB -0.103 32.410 32.500 0.021 0.000 0.766 83 K HN 0.429 nan 8.250 nan 0.000 0.466 84 L N 0.864 122.108 121.223 0.035 0.000 2.162 84 L HA -0.008 4.332 4.340 -0.000 0.000 0.205 84 L C 2.491 179.414 176.870 0.090 0.000 1.086 84 L CA 0.764 55.638 54.840 0.057 0.000 0.778 84 L CB -0.291 41.788 42.059 0.035 0.000 0.928 84 L HN 0.090 nan 8.230 nan 0.000 0.446 85 K N 0.780 121.213 120.400 0.055 0.000 2.044 85 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 85 K C -0.577 176.102 176.600 0.131 0.000 1.049 85 K CA 1.824 58.156 56.287 0.074 0.000 0.927 85 K CB -0.771 31.747 32.500 0.029 0.000 0.713 85 K HN 0.165 nan 8.250 nan 0.000 0.443 86 P HA -0.111 nan 4.420 nan 0.000 0.218 86 P C 1.417 178.786 177.300 0.114 0.000 1.149 86 P CA 0.924 64.079 63.100 0.091 0.000 0.817 86 P CB 0.025 31.760 31.700 0.059 0.000 0.785 87 V N -1.026 118.966 119.914 0.130 0.000 2.270 87 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 87 V C 2.438 178.649 176.094 0.194 0.000 1.043 87 V CA 1.717 64.107 62.300 0.151 0.000 1.014 87 V CB -1.533 30.380 31.823 0.151 0.000 0.645 87 V HN -0.012 nan 8.190 nan 0.000 0.447 88 Y N 1.523 121.877 120.300 0.091 0.000 2.114 88 Y HA -0.292 4.257 4.550 -0.002 0.000 0.282 88 Y C 2.391 178.331 175.900 0.065 0.000 1.165 88 Y CA 2.176 60.324 58.100 0.080 0.000 1.148 88 Y CB -0.312 38.179 38.460 0.052 0.000 0.972 88 Y HN 0.322 nan 8.280 nan 0.000 0.504 89 D N -0.897 119.644 120.400 0.236 0.000 2.218 89 D HA -0.148 4.492 4.640 -0.000 0.000 0.204 89 D C 2.275 178.608 176.300 0.055 0.000 0.976 89 D CA 1.496 55.578 54.000 0.138 0.000 0.853 89 D CB -0.399 40.480 40.800 0.131 0.000 0.939 89 D HN 0.489 nan 8.370 nan 0.000 0.481 90 S N -0.667 115.073 115.700 0.067 0.000 2.562 90 S HA 0.056 4.526 4.470 -0.000 0.000 0.221 90 S C 0.942 175.580 174.600 0.065 0.000 0.975 90 S CA -0.194 58.045 58.200 0.065 0.000 0.918 90 S CB -0.079 63.171 63.200 0.084 0.000 0.772 90 S HN 0.071 nan 8.310 nan 0.000 0.531 91 L N 2.530 123.756 121.223 0.005 0.000 2.387 91 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 91 L C 0.486 177.295 176.870 -0.103 0.000 1.059 91 L CA -1.100 53.733 54.840 -0.012 0.000 0.801 91 L CB 0.563 42.578 42.059 -0.075 0.000 1.223 91 L HN 0.324 nan 8.230 nan 0.000 0.456 92 D N 0.623 120.959 120.400 -0.106 0.000 2.398 92 D HA 0.118 4.758 4.640 -0.000 0.000 0.247 92 D C 0.731 176.899 176.300 -0.219 0.000 1.227 92 D CA -0.179 53.737 54.000 -0.140 0.000 0.980 92 D CB 1.526 42.241 40.800 -0.141 0.000 1.106 92 D HN 0.567 nan 8.370 nan 0.000 0.493 93 A N 0.694 123.408 122.820 -0.176 0.000 1.902 93 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 93 A C 2.357 179.800 177.584 -0.235 0.000 1.181 93 A CA 1.454 53.395 52.037 -0.161 0.000 0.623 93 A CB -0.875 18.092 19.000 -0.055 0.000 0.818 93 A HN 0.435 nan 8.150 nan 0.000 0.443 94 V N -0.068 119.624 119.914 -0.370 0.000 2.307 94 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 94 V C 2.612 178.290 176.094 -0.694 0.000 1.045 94 V CA 2.158 64.053 62.300 -0.675 0.000 1.024 94 V CB -0.786 30.510 31.823 -0.879 0.000 0.651 94 V HN 0.529 nan 8.190 nan 0.000 0.449 95 R N -0.249 119.864 120.500 -0.644 0.000 2.120 95 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 95 R C 2.496 178.398 176.300 -0.662 0.000 1.123 95 R CA 1.159 56.771 56.100 -0.813 0.000 0.975 95 R CB -0.341 29.535 30.300 -0.706 0.000 0.866 95 R HN 0.484 nan 8.270 nan 0.000 0.446 96 R N 0.410 120.633 120.500 -0.460 0.000 2.105 96 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 96 R C 2.320 178.512 176.300 -0.179 0.000 1.135 96 R CA 1.443 57.303 56.100 -0.400 0.000 0.967 96 R CB -0.364 29.592 30.300 -0.573 0.000 0.861 96 R HN 0.208 nan 8.270 nan 0.000 0.442 97 A N 1.216 123.909 122.820 -0.212 0.000 1.933 97 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 97 A C 2.374 179.850 177.584 -0.180 0.000 1.175 97 A CA 1.574 53.548 52.037 -0.104 0.000 0.628 97 A CB -0.554 18.481 19.000 0.058 0.000 0.814 97 A HN 0.393 nan 8.150 nan 0.000 0.444 98 A N -0.544 122.026 122.820 -0.416 0.000 1.902 98 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 98 A C 2.122 179.610 177.584 -0.160 0.000 1.181 98 A CA 1.736 53.501 52.037 -0.454 0.000 0.623 98 A CB -0.578 17.711 19.000 -1.184 0.000 0.818 98 A HN 0.619 nan 8.150 nan 0.000 0.443 99 L N -0.110 121.050 121.223 -0.104 0.000 2.056 99 L HA -0.077 4.263 4.340 -0.000 0.000 0.207 99 L C 2.229 179.177 176.870 0.131 0.000 1.078 99 L CA 1.592 56.552 54.840 0.200 0.000 0.749 99 L CB -0.390 41.852 42.059 0.305 0.000 0.901 99 L HN 0.440 nan 8.230 nan 0.000 0.433 100 I N -0.334 120.296 120.570 0.100 0.000 2.179 100 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 100 I C 2.402 178.572 176.117 0.088 0.000 1.088 100 I CA 1.486 62.836 61.300 0.084 0.000 1.357 100 I CB -0.626 37.402 38.000 0.046 0.000 1.051 100 I HN 0.440 nan 8.210 nan 0.000 0.409 101 N N 1.384 120.115 118.700 0.051 0.000 2.061 101 N HA -0.223 4.516 4.740 -0.000 0.000 0.193 101 N C 1.952 177.560 175.510 0.164 0.000 1.030 101 N CA 1.936 55.036 53.050 0.083 0.000 0.856 101 N CB -0.151 38.377 38.487 0.067 0.000 1.023 101 N HN 0.285 nan 8.380 nan 0.000 0.424 102 M N -0.147 119.518 119.600 0.108 0.000 2.117 102 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 102 M C 2.213 178.507 176.300 -0.011 0.000 1.065 102 M CA 1.083 56.383 55.300 -0.001 0.000 1.114 102 M CB -0.139 32.379 32.600 -0.137 0.000 1.361 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.325 119.610 119.914 0.035 0.000 2.515 103 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 103 V C 2.068 178.210 176.094 0.081 0.000 1.058 103 V CA 1.604 63.916 62.300 0.020 0.000 1.064 103 V CB -0.721 31.114 31.823 0.020 0.000 0.675 103 V HN 0.380 nan 8.190 nan 0.000 0.461 104 F N 0.644 120.594 119.950 -0.000 0.000 2.171 104 F HA -0.210 4.316 4.527 -0.001 0.000 0.300 104 F C 2.503 178.331 175.800 0.047 0.000 1.090 104 F CA 2.301 60.320 58.000 0.031 0.000 1.293 104 F CB -0.120 38.916 39.000 0.059 0.000 1.013 104 F HN 0.126 nan 8.300 nan 0.000 0.486 105 Q N 0.099 120.088 119.800 0.315 0.000 2.062 105 Q HA -0.145 4.195 4.340 -0.000 0.000 0.196 105 Q C 1.936 177.997 176.000 0.102 0.000 0.967 105 Q CA 1.832 57.782 55.803 0.244 0.000 0.832 105 Q CB -0.063 28.857 28.738 0.303 0.000 0.899 105 Q HN 0.608 nan 8.270 nan 0.000 0.442 106 M N -2.123 117.494 119.600 0.029 0.000 2.313 106 M HA 0.401 4.881 4.480 -0.000 0.000 0.273 106 M C 0.439 176.716 176.300 -0.038 0.000 1.049 106 M CA 0.438 55.732 55.300 -0.009 0.000 1.004 106 M CB 1.150 33.715 32.600 -0.058 0.000 1.461 106 M HN 0.102 nan 8.290 nan 0.000 0.514 107 G N 1.859 110.628 108.800 -0.052 0.000 2.731 107 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.686 107 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.686 107 G C -0.070 174.794 174.900 -0.060 0.000 1.395 107 G CA 0.087 45.151 45.100 -0.060 0.000 0.870 107 G HN 0.577 nan 8.290 nan 0.000 0.591 108 E N -0.323 119.846 120.200 -0.050 0.000 2.097 108 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 108 E C 2.693 179.272 176.600 -0.035 0.000 1.000 108 E CA 2.022 58.397 56.400 -0.043 0.000 0.804 108 E CB -0.092 29.586 29.700 -0.036 0.000 0.740 108 E HN 0.615 nan 8.360 nan 0.000 0.454 109 T N -0.604 113.934 114.554 -0.026 0.000 2.746 109 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 109 T C 1.607 176.310 174.700 0.005 0.000 1.039 109 T CA 1.163 63.258 62.100 -0.008 0.000 1.142 109 T CB -0.461 68.404 68.868 -0.005 0.000 0.866 109 T HN 0.393 nan 8.240 nan 0.000 0.444 110 G N 0.831 109.626 108.800 -0.009 0.000 2.421 110 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.216 110 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.216 110 G C 1.694 176.571 174.900 -0.039 0.000 1.171 110 G CA 0.980 46.087 45.100 0.013 0.000 0.775 110 G HN 0.441 nan 8.290 nan 0.000 0.543 111 V N 1.681 121.488 119.914 -0.179 0.000 2.358 111 V HA -0.094 4.026 4.120 -0.000 0.000 0.246 111 V C 3.308 179.345 176.094 -0.094 0.000 1.047 111 V CA 1.822 63.931 62.300 -0.319 0.000 1.035 111 V CB -0.910 30.744 31.823 -0.282 0.000 0.658 111 V HN 0.458 nan 8.190 nan 0.000 0.452 112 A N 0.587 123.392 122.820 -0.025 0.000 2.131 112 A HA -0.085 4.235 4.320 -0.000 0.000 0.220 112 A C 2.232 179.857 177.584 0.069 0.000 1.158 112 A CA 1.692 53.741 52.037 0.020 0.000 0.665 112 A CB -0.855 18.152 19.000 0.012 0.000 0.795 112 A HN 0.571 nan 8.150 nan 0.000 0.460 113 G N -2.070 106.804 108.800 0.124 0.000 2.712 113 G HA2 0.160 4.120 3.960 -0.000 0.000 0.212 113 G HA3 0.160 4.120 3.960 -0.000 0.000 0.212 113 G C 0.327 175.359 174.900 0.220 0.000 1.142 113 G CA -0.121 45.072 45.100 0.155 0.000 0.789 113 G HN 0.342 nan 8.290 nan 0.000 0.535 114 F N 2.712 122.630 119.950 -0.054 0.000 2.668 114 F HA 0.210 4.736 4.527 -0.001 0.000 0.365 114 F C 2.024 177.786 175.800 -0.064 0.000 1.165 114 F CA -0.705 57.255 58.000 -0.067 0.000 1.344 114 F CB -0.933 38.002 39.000 -0.109 0.000 1.658 114 F HN -0.066 nan 8.300 nan 0.000 0.620 115 T N -0.294 114.304 114.554 0.074 0.000 2.592 115 T HA -0.302 4.048 4.350 -0.000 0.000 0.267 115 T C 2.052 176.753 174.700 0.003 0.000 1.060 115 T CA 2.017 64.134 62.100 0.028 0.000 1.167 115 T CB -0.105 68.765 68.868 0.004 0.000 0.863 115 T HN 0.354 nan 8.240 nan 0.000 0.431 116 N N 0.885 119.571 118.700 -0.023 0.000 2.166 116 N HA -0.041 4.699 4.740 -0.000 0.000 0.186 116 N C 2.203 177.690 175.510 -0.037 0.000 1.019 116 N CA 1.096 54.123 53.050 -0.038 0.000 0.856 116 N CB -0.547 37.907 38.487 -0.056 0.000 0.993 116 N HN 0.301 nan 8.380 nan 0.000 0.426 117 S N 1.297 116.986 115.700 -0.019 0.000 2.382 117 S HA 0.031 4.501 4.470 -0.000 0.000 0.228 117 S C 2.155 176.715 174.600 -0.068 0.000 1.027 117 S CA 0.563 58.742 58.200 -0.035 0.000 0.991 117 S CB -0.206 63.019 63.200 0.041 0.000 0.823 117 S HN 0.251 nan 8.310 nan 0.000 0.469 118 L N 1.179 122.388 121.223 -0.023 0.000 2.046 118 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 118 L C 2.755 179.607 176.870 -0.029 0.000 1.077 118 L CA 1.333 56.160 54.840 -0.023 0.000 0.747 118 L CB -0.525 41.541 42.059 0.013 0.000 0.896 118 L HN 0.272 nan 8.230 nan 0.000 0.432 119 R N 0.606 121.086 120.500 -0.034 0.000 2.081 119 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 119 R C 2.267 178.522 176.300 -0.076 0.000 1.131 119 R CA 1.599 57.672 56.100 -0.044 0.000 0.960 119 R CB -0.184 30.092 30.300 -0.041 0.000 0.856 119 R HN 0.308 nan 8.270 nan 0.000 0.436 120 M N -0.014 119.530 119.600 -0.092 0.000 2.175 120 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 120 M C 2.398 178.591 176.300 -0.179 0.000 1.063 120 M CA 1.695 56.913 55.300 -0.137 0.000 1.119 120 M CB -0.171 32.359 32.600 -0.117 0.000 1.377 120 M HN 0.180 nan 8.290 nan 0.000 0.415 121 M N -0.405 119.131 119.600 -0.107 0.000 2.080 121 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 121 M C 2.265 178.546 176.300 -0.031 0.000 1.068 121 M CA 1.857 57.157 55.300 -0.001 0.000 1.109 121 M CB -0.452 32.168 32.600 0.034 0.000 1.342 121 M HN 0.290 nan 8.290 nan 0.000 0.405 122 Q N -0.005 119.777 119.800 -0.030 0.000 2.170 122 Q HA -0.201 4.139 4.340 -0.000 0.000 0.203 122 Q C 1.713 177.653 176.000 -0.100 0.000 0.976 122 Q CA 1.281 57.071 55.803 -0.023 0.000 0.858 122 Q CB 0.059 28.794 28.738 -0.005 0.000 0.907 122 Q HN 0.588 nan 8.270 nan 0.000 0.433 123 Q N -0.067 119.631 119.800 -0.169 0.000 2.444 123 Q HA -0.005 4.335 4.340 -0.000 0.000 0.206 123 Q C -0.432 175.350 176.000 -0.363 0.000 0.948 123 Q CA 0.214 55.894 55.803 -0.205 0.000 0.946 123 Q CB 0.374 29.007 28.738 -0.175 0.000 1.027 123 Q HN 0.162 nan 8.270 nan 0.000 0.513 124 K N 0.415 120.443 120.400 -0.619 0.000 3.071 124 K HA -0.205 4.115 4.320 -0.000 0.000 0.265 124 K C -0.704 175.057 176.600 -1.398 0.000 1.060 124 K CA 0.507 55.958 56.287 -1.393 0.000 0.767 124 K CB -1.465 30.548 32.500 -0.810 0.000 1.241 124 K HN 0.253 nan 8.250 nan 0.000 0.486 125 R N 0.496 120.491 120.500 -0.842 0.000 3.235 125 R HA 0.087 4.427 4.340 -0.000 0.000 0.232 125 R C 0.735 176.861 176.300 -0.289 0.000 1.475 125 R CA -0.292 55.526 56.100 -0.470 0.000 1.405 125 R CB -0.208 29.939 30.300 -0.256 0.000 1.266 125 R HN 0.305 nan 8.270 nan 0.000 0.650 126 W N 0.736 122.056 121.300 0.033 0.000 2.335 126 W HA -0.195 4.466 4.660 0.001 0.000 0.311 126 W C 1.089 177.635 176.519 0.045 0.000 1.213 126 W CA 0.655 58.034 57.345 0.058 0.000 1.274 126 W CB -0.065 29.446 29.460 0.086 0.000 1.148 126 W HN 0.408 nan 8.180 nan 0.000 0.498 127 D N 0.101 120.634 120.400 0.222 0.000 2.144 127 D HA -0.140 4.499 4.640 -0.000 0.000 0.200 127 D C 1.746 178.092 176.300 0.078 0.000 0.978 127 D CA 1.468 55.550 54.000 0.136 0.000 0.833 127 D CB -0.352 40.508 40.800 0.100 0.000 0.961 127 D HN 0.232 nan 8.370 nan 0.000 0.470 128 E N -0.137 120.085 120.200 0.036 0.000 2.106 128 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 128 E C 1.865 178.469 176.600 0.007 0.000 0.984 128 E CA 0.272 56.673 56.400 0.002 0.000 0.806 128 E CB -0.020 29.659 29.700 -0.035 0.000 0.750 128 E HN 0.144 nan 8.360 nan 0.000 0.458 129 L N 0.927 122.167 121.223 0.029 0.000 2.017 129 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 129 L C 2.177 179.070 176.870 0.039 0.000 1.073 129 L CA 2.097 56.947 54.840 0.017 0.000 0.745 129 L CB -0.644 41.448 42.059 0.055 0.000 0.894 129 L HN 0.065 nan 8.230 nan 0.000 0.432 130 A N -1.163 121.717 122.820 0.100 0.000 1.940 130 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 130 A C 2.259 179.868 177.584 0.042 0.000 1.176 130 A CA 2.016 54.119 52.037 0.110 0.000 0.631 130 A CB -1.084 18.001 19.000 0.143 0.000 0.814 130 A HN 0.339 nan 8.150 nan 0.000 0.446 131 V N 1.032 120.955 119.914 0.015 0.000 2.358 131 V HA -0.232 3.887 4.120 -0.000 0.000 0.246 131 V C 2.518 178.581 176.094 -0.050 0.000 1.047 131 V CA 2.022 64.304 62.300 -0.031 0.000 1.035 131 V CB -0.888 30.920 31.823 -0.024 0.000 0.658 131 V HN 0.774 nan 8.190 nan 0.000 0.452 132 N N 0.087 118.769 118.700 -0.031 0.000 2.120 132 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 132 N C 1.891 177.386 175.510 -0.025 0.000 1.024 132 N CA 1.673 54.697 53.050 -0.044 0.000 0.852 132 N CB -0.094 38.366 38.487 -0.044 0.000 1.003 132 N HN 0.406 nan 8.380 nan 0.000 0.424 133 M N 0.300 119.926 119.600 0.043 0.000 2.374 133 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 133 M C 2.058 178.472 176.300 0.191 0.000 1.067 133 M CA 0.994 56.414 55.300 0.200 0.000 1.103 133 M CB -0.002 32.791 32.600 0.321 0.000 1.402 133 M HN 0.204 nan 8.290 nan 0.000 0.444 134 A N 0.161 122.936 122.820 -0.074 0.000 2.119 134 A HA -0.054 4.266 4.320 -0.000 0.000 0.217 134 A C 1.021 178.393 177.584 -0.354 0.000 1.153 134 A CA 0.799 52.528 52.037 -0.513 0.000 0.692 134 A CB -0.310 18.198 19.000 -0.820 0.000 0.799 134 A HN 0.366 nan 8.150 nan 0.000 0.458 135 K N 1.829 122.142 120.400 -0.145 0.000 2.307 135 K HA 0.252 4.572 4.320 -0.000 0.000 0.240 135 K C -0.566 176.016 176.600 -0.030 0.000 1.214 135 K CA 0.245 56.481 56.287 -0.086 0.000 1.149 135 K CB -0.186 32.262 32.500 -0.086 0.000 1.668 135 K HN 0.471 nan 8.250 nan 0.000 0.314 136 S N -0.872 114.870 115.700 0.071 0.000 2.550 136 S HA 0.278 4.748 4.470 -0.000 0.000 0.270 136 S C 0.559 175.291 174.600 0.220 0.000 1.145 136 S CA -1.143 57.137 58.200 0.133 0.000 0.852 136 S CB 2.139 65.501 63.200 0.271 0.000 1.119 136 S HN 0.506 nan 8.310 nan 0.000 0.465 137 R N 0.037 120.657 120.500 0.199 0.000 2.081 137 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 137 R C 1.892 178.359 176.300 0.279 0.000 1.131 137 R CA 2.082 58.301 56.100 0.198 0.000 0.960 137 R CB -0.519 29.884 30.300 0.172 0.000 0.856 137 R HN 0.807 nan 8.270 nan 0.000 0.436 138 W N 0.612 122.033 121.300 0.202 0.000 2.302 138 W HA -0.335 4.326 4.660 0.001 0.000 0.320 138 W C 1.898 178.550 176.519 0.221 0.000 1.241 138 W CA 2.100 59.582 57.345 0.229 0.000 1.264 138 W CB -0.941 28.722 29.460 0.338 0.000 1.154 138 W HN 0.227 nan 8.180 nan 0.000 0.483 139 Y N 1.600 121.886 120.300 -0.022 0.000 2.200 139 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 139 Y C 2.137 177.926 175.900 -0.186 0.000 1.137 139 Y CA 2.663 60.560 58.100 -0.339 0.000 1.163 139 Y CB -0.936 37.449 38.460 -0.123 0.000 0.988 139 Y HN 0.027 nan 8.280 nan 0.000 0.518 140 N N -0.462 118.313 118.700 0.126 0.000 2.244 140 N HA -0.172 4.568 4.740 -0.000 0.000 0.183 140 N C 1.628 177.103 175.510 -0.058 0.000 1.016 140 N CA 1.361 54.435 53.050 0.041 0.000 0.866 140 N CB -0.064 38.485 38.487 0.103 0.000 0.980 140 N HN 0.385 nan 8.380 nan 0.000 0.430 141 Q N -0.529 119.247 119.800 -0.040 0.000 2.163 141 Q HA 0.048 4.388 4.340 -0.000 0.000 0.198 141 Q C 0.418 176.353 176.000 -0.108 0.000 0.954 141 Q CA 1.068 56.844 55.803 -0.045 0.000 0.851 141 Q CB 0.022 28.772 28.738 0.021 0.000 0.928 141 Q HN 0.431 nan 8.270 nan 0.000 0.459 142 T N -1.902 112.531 114.554 -0.201 0.000 3.418 142 T HA 0.304 4.654 4.350 -0.000 0.000 0.315 142 T C -2.402 172.054 174.700 -0.407 0.000 1.447 142 T CA -1.580 60.381 62.100 -0.231 0.000 1.641 142 T CB 1.456 70.241 68.868 -0.139 0.000 0.904 142 T HN -0.136 nan 8.240 nan 0.000 0.640 143 P HA -0.077 nan 4.420 nan 0.000 0.216 143 P C 1.333 178.345 177.300 -0.480 0.000 1.153 143 P CA 1.053 63.740 63.100 -0.688 0.000 0.848 143 P CB 0.190 31.509 31.700 -0.636 0.000 0.787 144 N N -0.102 118.422 118.700 -0.293 0.000 2.120 144 N HA -0.153 4.587 4.740 -0.000 0.000 0.188 144 N C 1.976 177.380 175.510 -0.177 0.000 1.024 144 N CA 1.042 53.971 53.050 -0.203 0.000 0.852 144 N CB -0.741 37.662 38.487 -0.141 0.000 1.003 144 N HN 0.195 nan 8.380 nan 0.000 0.424 145 R N 0.940 121.344 120.500 -0.159 0.000 2.066 145 R HA 0.003 4.342 4.340 -0.000 0.000 0.232 145 R C 2.072 178.317 176.300 -0.092 0.000 1.131 145 R CA 1.489 57.547 56.100 -0.070 0.000 0.955 145 R CB -0.321 29.982 30.300 0.005 0.000 0.851 145 R HN 0.148 nan 8.270 nan 0.000 0.432 146 A N 1.360 123.966 122.820 -0.357 0.000 1.940 146 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 146 A C 1.971 179.489 177.584 -0.109 0.000 1.176 146 A CA 1.742 53.436 52.037 -0.571 0.000 0.631 146 A CB -0.416 17.822 19.000 -1.270 0.000 0.814 146 A HN 0.397 nan 8.150 nan 0.000 0.446 147 K N -0.703 119.630 120.400 -0.111 0.000 2.097 147 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 147 K C 2.284 178.914 176.600 0.050 0.000 1.049 147 K CA 1.297 57.605 56.287 0.035 0.000 0.933 147 K CB -0.204 32.284 32.500 -0.020 0.000 0.717 147 K HN 0.425 nan 8.250 nan 0.000 0.442 148 R N 0.562 121.051 120.500 -0.019 0.000 2.073 148 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 148 R C 2.321 178.705 176.300 0.140 0.000 1.134 148 R CA 1.074 57.131 56.100 -0.071 0.000 0.952 148 R CB -0.241 29.858 30.300 -0.335 0.000 0.850 148 R HN 0.132 nan 8.270 nan 0.000 0.433 149 I N 0.923 121.660 120.570 0.278 0.000 2.252 149 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 149 I C 2.378 178.783 176.117 0.480 0.000 1.102 149 I CA 1.402 62.956 61.300 0.423 0.000 1.385 149 I CB -0.805 37.584 38.000 0.649 0.000 1.064 149 I HN 0.169 nan 8.210 nan 0.000 0.414 150 I N 0.558 121.420 120.570 0.487 0.000 2.226 150 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 150 I C 2.433 178.738 176.117 0.313 0.000 1.100 150 I CA 1.496 63.073 61.300 0.463 0.000 1.374 150 I CB -0.518 37.699 38.000 0.361 0.000 1.057 150 I HN 0.192 nan 8.210 nan 0.000 0.413 151 T N -0.109 114.564 114.554 0.198 0.000 2.833 151 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 151 T C 1.870 176.608 174.700 0.063 0.000 1.054 151 T CA 1.893 64.061 62.100 0.114 0.000 1.135 151 T CB -0.297 68.611 68.868 0.067 0.000 0.869 151 T HN 0.390 nan 8.240 nan 0.000 0.466 152 T N 0.344 114.932 114.554 0.057 0.000 2.777 152 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 152 T C 1.564 176.116 174.700 -0.248 0.000 1.040 152 T CA 1.055 63.077 62.100 -0.130 0.000 1.141 152 T CB -0.402 68.374 68.868 -0.155 0.000 0.868 152 T HN 0.546 nan 8.240 nan 0.000 0.444 153 W N 1.426 122.663 121.300 -0.106 0.000 2.381 153 W HA 0.046 4.705 4.660 -0.000 0.000 0.301 153 W C 2.842 179.205 176.519 -0.260 0.000 1.205 153 W CA 0.534 57.771 57.345 -0.181 0.000 1.285 153 W CB -0.138 29.339 29.460 0.027 0.000 1.133 153 W HN 0.079 nan 8.180 nan 0.000 0.521 154 R N -0.023 120.581 120.500 0.172 0.000 2.073 154 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 154 R C 2.249 178.517 176.300 -0.053 0.000 1.134 154 R CA 2.239 58.411 56.100 0.121 0.000 0.952 154 R CB -0.588 29.803 30.300 0.152 0.000 0.850 154 R HN 0.240 nan 8.270 nan 0.000 0.433 155 T N -4.312 110.178 114.554 -0.106 0.000 3.037 155 T HA 0.170 4.520 4.350 -0.000 0.000 0.252 155 T C 1.294 175.833 174.700 -0.267 0.000 1.073 155 T CA 0.593 62.608 62.100 -0.142 0.000 1.091 155 T CB 0.663 69.483 68.868 -0.080 0.000 0.935 155 T HN 0.411 nan 8.240 nan 0.000 0.488 156 G N 1.696 110.257 108.800 -0.397 0.000 2.153 156 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.252 156 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.252 156 G C 0.262 174.910 174.900 -0.421 0.000 0.994 156 G CA 0.852 45.667 45.100 -0.476 0.000 0.698 156 G HN 1.240 nan 8.290 nan 0.000 0.521 157 T N -4.576 109.765 114.554 -0.356 0.000 2.910 157 T HA 0.590 4.940 4.350 -0.000 0.000 0.287 157 T C 0.402 174.896 174.700 -0.342 0.000 1.050 157 T CA -0.477 61.437 62.100 -0.311 0.000 1.011 157 T CB 1.372 70.175 68.868 -0.107 0.000 1.195 157 T HN 0.294 nan 8.240 nan 0.000 0.540 158 W N 0.318 121.612 121.300 -0.011 0.000 3.325 158 W HA 0.249 4.909 4.660 0.000 0.000 0.370 158 W C 0.893 177.474 176.519 0.103 0.000 1.169 158 W CA -0.611 56.764 57.345 0.051 0.000 1.874 158 W CB 0.138 29.607 29.460 0.014 0.000 1.076 158 W HN 0.730 nan 8.180 nan 0.000 0.684 159 D N 0.813 121.338 120.400 0.208 0.000 2.158 159 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 159 D C 2.213 178.589 176.300 0.127 0.000 0.995 159 D CA 1.712 55.798 54.000 0.145 0.000 0.846 159 D CB -0.571 40.271 40.800 0.070 0.000 0.941 159 D HN 0.216 nan 8.370 nan 0.000 0.456 160 A N -0.304 122.587 122.820 0.118 0.000 2.121 160 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 160 A C 1.420 178.911 177.584 -0.154 0.000 1.154 160 A CA 0.836 52.850 52.037 -0.038 0.000 0.679 160 A CB -0.627 18.305 19.000 -0.113 0.000 0.795 160 A HN 0.267 nan 8.150 nan 0.000 0.458 161 Y N -0.148 120.227 120.300 0.126 0.000 2.457 161 Y HA 0.219 4.769 4.550 -0.000 0.000 0.263 161 Y C 0.986 176.922 175.900 0.061 0.000 1.164 161 Y CA 0.087 58.250 58.100 0.105 0.000 1.274 161 Y CB 0.204 38.759 38.460 0.158 0.000 1.097 161 Y HN 0.170 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.498 120.400 0.164 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.346 56.287 0.099 0.000 0.838 162 K CB 0.000 32.560 32.500 0.100 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543