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 107l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKGELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.761 176.300 -0.898 0.000 1.140 1 M CA 0.000 54.770 55.300 -0.884 0.000 0.988 1 M CB 0.000 31.684 32.600 -1.526 0.000 1.302 2 N N 2.271 120.555 118.700 -0.693 0.000 2.972 2 N HA 0.526 5.265 4.740 -0.001 0.000 0.262 2 N C -0.006 175.340 175.510 -0.273 0.000 1.478 2 N CA -0.777 52.079 53.050 -0.324 0.000 0.841 2 N CB 0.388 38.837 38.487 -0.063 0.000 1.512 2 N HN 0.608 nan 8.380 nan 0.000 0.548 3 I N -0.334 120.190 120.570 -0.076 0.000 2.208 3 I HA -0.064 4.105 4.170 -0.001 0.000 0.245 3 I C 1.136 177.107 176.117 -0.243 0.000 1.097 3 I CA 1.483 62.688 61.300 -0.159 0.000 1.363 3 I CB -0.461 37.415 38.000 -0.207 0.000 1.051 3 I HN 0.598 nan 8.210 nan 0.000 0.413 4 F N 1.022 120.888 119.950 -0.140 0.000 2.102 4 F HA -0.185 4.341 4.527 -0.001 0.000 0.298 4 F C 2.522 178.348 175.800 0.043 0.000 1.105 4 F CA 1.974 59.927 58.000 -0.079 0.000 1.239 4 F CB -0.849 38.071 39.000 -0.134 0.000 0.991 4 F HN 0.113 nan 8.300 nan 0.000 0.474 5 E N -0.169 120.088 120.200 0.095 0.000 2.150 5 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 5 E C 2.178 178.715 176.600 -0.105 0.000 0.985 5 E CA 1.177 57.567 56.400 -0.016 0.000 0.814 5 E CB -0.281 29.336 29.700 -0.138 0.000 0.752 5 E HN 0.449 nan 8.360 nan 0.000 0.466 6 M N 0.768 120.221 119.600 -0.246 0.000 2.067 6 M HA -0.180 4.299 4.480 -0.001 0.000 0.260 6 M C 2.116 178.318 176.300 -0.162 0.000 1.069 6 M CA 1.552 56.617 55.300 -0.392 0.000 1.117 6 M CB -0.013 32.300 32.600 -0.479 0.000 1.334 6 M HN 0.115 nan 8.290 nan 0.000 0.407 7 L N -0.082 121.078 121.223 -0.106 0.000 2.131 7 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 7 L C 2.632 179.452 176.870 -0.084 0.000 1.092 7 L CA 1.240 56.016 54.840 -0.107 0.000 0.759 7 L CB -0.603 41.316 42.059 -0.233 0.000 0.903 7 L HN 0.368 nan 8.230 nan 0.000 0.435 8 R N 0.632 121.122 120.500 -0.017 0.000 2.120 8 R HA -0.144 4.195 4.340 -0.001 0.000 0.234 8 R C 1.982 178.257 176.300 -0.041 0.000 1.123 8 R CA 1.510 57.554 56.100 -0.094 0.000 0.975 8 R CB -0.338 29.958 30.300 -0.007 0.000 0.866 8 R HN 0.296 nan 8.270 nan 0.000 0.446 9 I N 0.183 120.767 120.570 0.024 0.000 2.333 9 I HA -0.165 4.004 4.170 -0.001 0.000 0.246 9 I C 1.391 177.562 176.117 0.091 0.000 1.106 9 I CA 1.170 62.516 61.300 0.078 0.000 1.411 9 I CB -0.161 37.951 38.000 0.187 0.000 1.082 9 I HN 0.156 nan 8.210 nan 0.000 0.420 10 D N 0.503 120.977 120.400 0.122 0.000 2.149 10 D HA -0.124 4.515 4.640 -0.001 0.000 0.201 10 D C 2.003 178.347 176.300 0.074 0.000 0.972 10 D CA 1.088 55.162 54.000 0.123 0.000 0.835 10 D CB 0.009 40.916 40.800 0.178 0.000 0.966 10 D HN 0.343 nan 8.370 nan 0.000 0.476 11 E N -0.019 120.199 120.200 0.030 0.000 2.340 11 E HA 0.229 4.579 4.350 -0.001 0.000 0.198 11 E C 1.382 177.980 176.600 -0.003 0.000 0.961 11 E CA 0.462 56.891 56.400 0.049 0.000 0.905 11 E CB 0.825 30.555 29.700 0.050 0.000 0.884 11 E HN 0.181 nan 8.360 nan 0.000 0.491 12 G N 1.660 110.428 108.800 -0.054 0.000 2.741 12 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.222 12 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.222 12 G C -0.945 173.892 174.900 -0.105 0.000 1.364 12 G CA -0.127 44.924 45.100 -0.082 0.000 0.866 12 G HN 0.193 nan 8.290 nan 0.000 0.555 13 L N -0.380 120.779 121.223 -0.108 0.000 2.438 13 L HA 0.900 5.239 4.340 -0.001 0.000 0.270 13 L C -0.199 176.618 176.870 -0.089 0.000 0.972 13 L CA -0.644 54.145 54.840 -0.084 0.000 0.831 13 L CB 1.855 43.873 42.059 -0.070 0.000 1.273 13 L HN 0.825 nan 8.230 nan 0.000 0.405 14 R N 5.281 125.754 120.500 -0.045 0.000 2.538 14 R HA 0.474 4.813 4.340 -0.001 0.000 0.292 14 R C -0.054 176.298 176.300 0.086 0.000 1.008 14 R CA -0.673 55.404 56.100 -0.038 0.000 0.896 14 R CB 1.847 31.996 30.300 -0.252 0.000 1.187 14 R HN 0.731 nan 8.270 nan 0.000 0.440 15 L N 1.588 122.846 121.223 0.059 0.000 2.591 15 L HA 0.202 4.541 4.340 -0.001 0.000 0.228 15 L C 0.241 177.166 176.870 0.093 0.000 1.133 15 L CA 0.812 55.694 54.840 0.071 0.000 0.880 15 L CB -0.134 41.949 42.059 0.040 0.000 1.033 15 L HN 0.315 nan 8.230 nan 0.000 0.450 16 K N 0.544 121.021 120.400 0.128 0.000 2.375 16 K HA 0.484 4.803 4.320 -0.001 0.000 0.249 16 K C -0.289 176.442 176.600 0.219 0.000 0.942 16 K CA -0.952 55.414 56.287 0.133 0.000 0.806 16 K CB 2.885 35.444 32.500 0.098 0.000 1.227 16 K HN -0.111 nan 8.250 nan 0.000 0.430 17 I N 3.227 123.890 120.570 0.155 0.000 2.919 17 I HA -0.163 4.006 4.170 -0.001 0.000 0.303 17 I C -0.098 176.177 176.117 0.264 0.000 1.221 17 I CA 0.719 62.111 61.300 0.153 0.000 1.444 17 I CB -0.411 37.621 38.000 0.054 0.000 1.331 17 I HN 0.587 nan 8.210 nan 0.000 0.572 18 Y N 4.262 124.666 120.300 0.173 0.000 2.677 18 Y HA 0.620 5.169 4.550 -0.002 0.000 0.334 18 Y C -1.216 174.780 175.900 0.160 0.000 1.154 18 Y CA -1.574 56.615 58.100 0.149 0.000 1.070 18 Y CB 0.973 39.484 38.460 0.086 0.000 1.294 18 Y HN 0.260 nan 8.280 nan 0.000 0.475 19 K N 2.178 122.668 120.400 0.149 0.000 2.185 19 K HA 0.220 4.539 4.320 -0.001 0.000 0.269 19 K C -0.891 175.749 176.600 0.067 0.000 0.987 19 K CA -0.793 55.464 56.287 -0.050 0.000 0.865 19 K CB 1.322 33.753 32.500 -0.114 0.000 1.090 19 K HN 0.868 nan 8.250 nan 0.000 0.450 20 D N 0.603 120.968 120.400 -0.058 0.000 2.376 20 D HA -0.078 4.561 4.640 -0.001 0.000 0.268 20 D C 1.162 177.476 176.300 0.023 0.000 1.252 20 D CA -0.087 53.956 54.000 0.071 0.000 1.041 20 D CB 0.003 40.840 40.800 0.062 0.000 1.109 20 D HN 0.548 nan 8.370 nan 0.000 0.552 21 T N -3.314 111.264 114.554 0.040 0.000 2.995 21 T HA -0.082 4.268 4.350 -0.001 0.000 0.269 21 T C 1.092 175.741 174.700 -0.084 0.000 1.091 21 T CA 0.722 62.821 62.100 -0.003 0.000 1.128 21 T CB -0.196 68.689 68.868 0.027 0.000 0.891 21 T HN 0.346 nan 8.240 nan 0.000 0.492 22 E N 0.897 120.996 120.200 -0.168 0.000 2.474 22 E HA 0.239 4.588 4.350 -0.001 0.000 0.194 22 E C 1.625 177.871 176.600 -0.590 0.000 1.041 22 E CA 0.603 56.790 56.400 -0.354 0.000 0.874 22 E CB 0.159 29.595 29.700 -0.440 0.000 0.914 22 E HN 0.745 nan 8.360 nan 0.000 0.498 23 G N 1.002 109.531 108.800 -0.452 0.000 2.141 23 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.231 23 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.231 23 G C -0.272 174.343 174.900 -0.476 0.000 0.984 23 G CA -0.064 44.787 45.100 -0.414 0.000 0.660 23 G HN 0.135 nan 8.290 nan 0.000 0.525 24 Y N -0.428 119.754 120.300 -0.197 0.000 2.320 24 Y HA 0.647 5.196 4.550 -0.002 0.000 0.324 24 Y C 0.691 176.433 175.900 -0.263 0.000 1.190 24 Y CA -1.908 56.049 58.100 -0.238 0.000 1.215 24 Y CB 0.456 38.843 38.460 -0.122 0.000 1.221 24 Y HN 0.132 nan 8.280 nan 0.000 0.486 25 Y N 1.393 121.742 120.300 0.081 0.000 2.569 25 Y HA 0.231 4.780 4.550 -0.002 0.000 0.332 25 Y C 0.539 176.353 175.900 -0.143 0.000 1.120 25 Y CA 0.042 58.110 58.100 -0.054 0.000 1.416 25 Y CB -0.047 38.403 38.460 -0.017 0.000 1.210 25 Y HN 0.532 nan 8.280 nan 0.000 0.528 26 T N 4.801 119.249 114.554 -0.176 0.000 2.883 26 T HA 0.726 5.075 4.350 -0.001 0.000 0.296 26 T C -1.067 173.429 174.700 -0.341 0.000 1.117 26 T CA -0.729 61.153 62.100 -0.364 0.000 1.006 26 T CB 2.075 70.524 68.868 -0.698 0.000 1.191 26 T HN 0.509 nan 8.240 nan 0.000 0.508 27 I N -0.441 120.109 120.570 -0.033 0.000 3.093 27 I HA 0.559 4.728 4.170 -0.001 0.000 0.308 27 I C 0.653 176.954 176.117 0.307 0.000 1.303 27 I CA 0.146 61.562 61.300 0.192 0.000 0.975 27 I CB 1.662 39.754 38.000 0.152 0.000 1.286 27 I HN 0.890 nan 8.210 nan 0.000 0.459 28 G N 4.301 113.269 108.800 0.280 0.000 2.583 28 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.292 28 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.292 28 G C -0.069 174.933 174.900 0.169 0.000 1.203 28 G CA 0.446 45.658 45.100 0.186 0.000 0.987 28 G HN 0.679 nan 8.290 nan 0.000 0.554 29 I N 2.749 123.374 120.570 0.091 0.000 2.261 29 I HA 0.475 4.645 4.170 -0.001 0.000 0.285 29 I C 1.448 177.684 176.117 0.199 0.000 1.113 29 I CA 1.007 62.268 61.300 -0.065 0.000 1.377 29 I CB 0.168 37.759 38.000 -0.681 0.000 1.530 29 I HN 1.758 nan 8.210 nan 0.000 0.607 30 G N 2.161 111.150 108.800 0.315 0.000 2.160 30 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.251 30 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.251 30 G C 0.241 175.307 174.900 0.276 0.000 1.008 30 G CA -0.048 45.282 45.100 0.383 0.000 0.724 30 G HN 0.692 nan 8.290 nan 0.000 0.514 31 H N -0.104 119.064 119.070 0.164 0.000 3.067 31 H HA 0.493 5.048 4.556 -0.002 0.000 0.265 31 H C 0.828 176.156 175.328 0.001 0.000 1.234 31 H CA -0.751 55.335 56.048 0.064 0.000 1.452 31 H CB 0.162 29.981 29.762 0.096 0.000 1.527 31 H HN 0.357 nan 8.280 nan 0.000 0.486 32 L N 5.471 126.453 121.223 -0.402 0.000 2.559 32 L HA -0.027 4.312 4.340 -0.001 0.000 0.274 32 L C -0.068 176.602 176.870 -0.334 0.000 1.205 32 L CA 0.654 55.319 54.840 -0.291 0.000 0.907 32 L CB 0.168 42.084 42.059 -0.239 0.000 1.153 32 L HN 0.845 nan 8.230 nan 0.000 0.490 33 L N 2.918 124.069 121.223 -0.120 0.000 2.262 33 L HA 0.253 4.592 4.340 -0.001 0.000 0.197 33 L C 0.834 177.676 176.870 -0.046 0.000 1.073 33 L CA 0.762 55.579 54.840 -0.039 0.000 0.800 33 L CB -0.085 42.002 42.059 0.047 0.000 0.987 33 L HN 0.777 nan 8.230 nan 0.000 0.470 34 T N -1.692 112.851 114.554 -0.019 0.000 2.885 34 T HA 0.230 4.579 4.350 -0.001 0.000 0.322 34 T C -0.374 174.271 174.700 -0.091 0.000 1.387 34 T CA -0.651 61.423 62.100 -0.043 0.000 1.041 34 T CB 1.613 70.496 68.868 0.025 0.000 1.287 34 T HN 0.014 nan 8.240 nan 0.000 0.491 35 K N 1.291 121.549 120.400 -0.236 0.000 2.404 35 K HA 0.177 4.496 4.320 -0.001 0.000 0.194 35 K C 0.942 177.508 176.600 -0.056 0.000 1.023 35 K CA -0.082 55.940 56.287 -0.441 0.000 1.094 35 K CB 0.332 32.430 32.500 -0.671 0.000 0.841 35 K HN 0.502 nan 8.250 nan 0.000 0.523 36 S N 1.652 117.368 115.700 0.027 0.000 2.576 36 S HA 0.130 4.599 4.470 -0.001 0.000 0.276 36 S C -1.879 172.847 174.600 0.209 0.000 1.339 36 S CA -1.302 56.956 58.200 0.096 0.000 1.039 36 S CB 0.931 64.171 63.200 0.066 0.000 0.902 36 S HN -0.129 nan 8.310 nan 0.000 0.516 37 P HA 0.064 nan 4.420 nan 0.000 0.230 37 P C 0.155 177.655 177.300 0.333 0.000 1.158 37 P CA 0.414 63.638 63.100 0.208 0.000 0.769 37 P CB 0.028 31.799 31.700 0.118 0.000 0.807 38 S N 0.244 116.081 115.700 0.228 0.000 2.474 38 S HA 0.124 4.593 4.470 -0.001 0.000 0.276 38 S C 1.056 175.643 174.600 -0.022 0.000 1.227 38 S CA -0.633 57.642 58.200 0.124 0.000 1.050 38 S CB -0.065 63.164 63.200 0.047 0.000 0.939 38 S HN -0.101 nan 8.310 nan 0.000 0.490 39 L N 5.843 126.979 121.223 -0.146 0.000 2.362 39 L HA 0.094 4.433 4.340 -0.001 0.000 0.219 39 L C 1.585 178.276 176.870 -0.299 0.000 1.134 39 L CA 1.636 56.171 54.840 -0.509 0.000 0.807 39 L CB -0.440 41.425 42.059 -0.324 0.000 0.927 39 L HN 0.644 nan 8.230 nan 0.000 0.447 40 N N -0.380 118.233 118.700 -0.145 0.000 2.402 40 N HA 0.077 4.816 4.740 -0.001 0.000 0.174 40 N C 1.812 177.274 175.510 -0.081 0.000 1.027 40 N CA 1.045 54.037 53.050 -0.096 0.000 0.891 40 N CB -0.025 38.432 38.487 -0.050 0.000 1.016 40 N HN 0.439 nan 8.380 nan 0.000 0.439 41 A N 1.144 123.927 122.820 -0.062 0.000 1.972 41 A HA 0.010 4.329 4.320 -0.001 0.000 0.219 41 A C 2.278 179.829 177.584 -0.055 0.000 1.169 41 A CA 1.814 53.830 52.037 -0.035 0.000 0.635 41 A CB -0.473 18.528 19.000 0.001 0.000 0.810 41 A HN 0.301 nan 8.150 nan 0.000 0.446 42 A N -0.526 122.217 122.820 -0.128 0.000 1.930 42 A HA -0.034 4.285 4.320 -0.001 0.000 0.215 42 A C 2.080 179.594 177.584 -0.117 0.000 1.176 42 A CA 1.583 53.532 52.037 -0.148 0.000 0.632 42 A CB -0.297 18.488 19.000 -0.358 0.000 0.819 42 A HN 0.490 nan 8.150 nan 0.000 0.445 43 K N -0.574 119.746 120.400 -0.133 0.000 2.148 43 K HA -0.051 4.268 4.320 -0.001 0.000 0.204 43 K C 2.040 178.614 176.600 -0.044 0.000 1.050 43 K CA 0.970 57.209 56.287 -0.081 0.000 0.942 43 K CB -0.309 32.144 32.500 -0.078 0.000 0.724 43 K HN 0.458 nan 8.250 nan 0.000 0.446 44 G N 1.096 109.872 108.800 -0.041 0.000 2.402 44 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 44 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 44 G C 1.260 176.153 174.900 -0.011 0.000 1.162 44 G CA 0.426 45.512 45.100 -0.023 0.000 0.777 44 G HN 0.160 nan 8.290 nan 0.000 0.539 45 E N 0.099 120.294 120.200 -0.008 0.000 2.110 45 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 45 E C 2.481 179.098 176.600 0.027 0.000 0.988 45 E CA 0.609 57.016 56.400 0.012 0.000 0.804 45 E CB -0.340 29.370 29.700 0.017 0.000 0.745 45 E HN 0.374 nan 8.360 nan 0.000 0.458 46 L N 1.824 123.058 121.223 0.018 0.000 2.046 46 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 46 L C 1.581 178.457 176.870 0.011 0.000 1.077 46 L CA 1.881 56.736 54.840 0.025 0.000 0.747 46 L CB -0.400 41.667 42.059 0.014 0.000 0.896 46 L HN -0.085 nan 8.230 nan 0.000 0.432 47 D N -0.503 119.898 120.400 0.002 0.000 2.144 47 D HA -0.207 4.432 4.640 -0.001 0.000 0.200 47 D C 2.121 178.422 176.300 0.002 0.000 0.978 47 D CA 1.245 55.245 54.000 -0.000 0.000 0.833 47 D CB -0.008 40.789 40.800 -0.005 0.000 0.961 47 D HN 0.381 nan 8.370 nan 0.000 0.470 48 K N 0.807 121.210 120.400 0.005 0.000 2.063 48 K HA -0.115 4.204 4.320 -0.001 0.000 0.208 48 K C 1.976 178.581 176.600 0.009 0.000 1.048 48 K CA 1.418 57.710 56.287 0.007 0.000 0.928 48 K CB -0.039 32.467 32.500 0.010 0.000 0.713 48 K HN 0.014 nan 8.250 nan 0.000 0.442 49 A N 0.879 123.707 122.820 0.014 0.000 1.898 49 A HA -0.093 4.226 4.320 -0.001 0.000 0.216 49 A C 1.936 179.509 177.584 -0.019 0.000 1.181 49 A CA 1.279 53.317 52.037 0.003 0.000 0.620 49 A CB -0.334 18.671 19.000 0.009 0.000 0.819 49 A HN 0.317 nan 8.150 nan 0.000 0.442 50 I N -1.304 119.258 120.570 -0.014 0.000 3.030 50 I HA 0.111 4.280 4.170 -0.001 0.000 0.270 50 I C 1.764 177.877 176.117 -0.006 0.000 1.211 50 I CA 1.187 62.479 61.300 -0.013 0.000 1.479 50 I CB -1.553 36.442 38.000 -0.008 0.000 1.105 50 I HN 0.513 nan 8.210 nan 0.000 0.447 51 G N 2.989 111.787 108.800 -0.003 0.000 2.182 51 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.248 51 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.248 51 G C 0.350 175.249 174.900 -0.001 0.000 1.042 51 G CA 0.579 45.678 45.100 -0.001 0.000 0.775 51 G HN 0.635 nan 8.290 nan 0.000 0.501 52 R N -2.190 118.309 120.500 -0.001 0.000 2.728 52 R HA 0.502 4.841 4.340 -0.001 0.000 0.274 52 R C -1.129 175.170 176.300 -0.001 0.000 1.030 52 R CA -0.968 55.132 56.100 -0.001 0.000 0.876 52 R CB 0.235 30.535 30.300 0.000 0.000 1.259 52 R HN 0.013 nan 8.270 nan 0.000 0.468 53 N N 0.577 119.276 118.700 -0.001 0.000 2.402 53 N HA 0.066 4.805 4.740 -0.001 0.000 0.252 53 N C 0.530 176.039 175.510 -0.001 0.000 1.118 53 N CA 0.312 53.361 53.050 -0.002 0.000 0.945 53 N CB 1.410 39.895 38.487 -0.002 0.000 1.147 53 N HN 0.680 nan 8.380 nan 0.000 0.495 54 T N -0.094 114.459 114.554 -0.002 0.000 3.040 54 T HA 0.058 4.407 4.350 -0.001 0.000 0.252 54 T C 0.793 175.494 174.700 0.001 0.000 1.064 54 T CA -0.057 62.044 62.100 0.002 0.000 1.110 54 T CB -0.063 68.808 68.868 0.005 0.000 0.921 54 T HN 0.481 nan 8.240 nan 0.000 0.480 55 N N 1.142 119.839 118.700 -0.005 0.000 2.758 55 N HA -0.150 4.590 4.740 -0.001 0.000 0.248 55 N C 0.934 176.441 175.510 -0.005 0.000 1.076 55 N CA 1.381 54.427 53.050 -0.007 0.000 0.696 55 N CB -1.673 36.813 38.487 -0.003 0.000 0.979 55 N HN 1.177 nan 8.380 nan 0.000 0.550 56 G N -2.640 106.156 108.800 -0.007 0.000 2.168 56 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.263 56 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.263 56 G C -0.024 174.889 174.900 0.023 0.000 0.977 56 G CA 0.592 45.691 45.100 -0.000 0.000 0.659 56 G HN 0.899 nan 8.290 nan 0.000 0.533 57 V N 1.538 121.465 119.914 0.022 0.000 2.656 57 V HA 0.788 4.907 4.120 -0.001 0.000 0.307 57 V C 0.421 176.531 176.094 0.028 0.000 1.051 57 V CA -0.395 61.924 62.300 0.031 0.000 0.893 57 V CB 1.950 33.788 31.823 0.026 0.000 0.999 57 V HN 0.718 nan 8.190 nan 0.000 0.426 58 I N 0.979 121.570 120.570 0.035 0.000 3.108 58 I HA 0.890 5.059 4.170 -0.001 0.000 0.312 58 I C 0.195 176.329 176.117 0.028 0.000 1.095 58 I CA -0.594 60.723 61.300 0.029 0.000 1.000 58 I CB 2.551 40.571 38.000 0.032 0.000 1.229 58 I HN 0.657 nan 8.210 nan 0.000 0.454 59 T N -0.746 113.822 114.554 0.023 0.000 2.881 59 T HA 0.317 4.666 4.350 -0.001 0.000 0.278 59 T C 0.805 175.521 174.700 0.025 0.000 0.982 59 T CA -0.407 61.706 62.100 0.021 0.000 0.989 59 T CB 1.747 70.625 68.868 0.015 0.000 1.058 59 T HN 0.908 nan 8.240 nan 0.000 0.529 60 K N 0.251 120.664 120.400 0.022 0.000 2.044 60 K HA -0.199 4.121 4.320 -0.001 0.000 0.210 60 K C 1.592 178.213 176.600 0.035 0.000 1.049 60 K CA 2.094 58.396 56.287 0.026 0.000 0.927 60 K CB -0.448 32.062 32.500 0.018 0.000 0.713 60 K HN 0.622 nan 8.250 nan 0.000 0.443 61 D N 0.555 120.972 120.400 0.028 0.000 2.104 61 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 61 D C 1.740 178.062 176.300 0.037 0.000 0.994 61 D CA 1.383 55.400 54.000 0.029 0.000 0.830 61 D CB -0.101 40.709 40.800 0.017 0.000 0.959 61 D HN 0.394 nan 8.370 nan 0.000 0.452 62 E N 0.245 120.463 120.200 0.030 0.000 2.077 62 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 62 E C 2.080 178.703 176.600 0.038 0.000 0.989 62 E CA 0.983 57.398 56.400 0.025 0.000 0.800 62 E CB -0.050 29.659 29.700 0.015 0.000 0.746 62 E HN 0.211 nan 8.360 nan 0.000 0.452 63 A N 1.266 124.118 122.820 0.053 0.000 1.902 63 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 63 A C 1.902 179.569 177.584 0.138 0.000 1.181 63 A CA 1.458 53.541 52.037 0.078 0.000 0.623 63 A CB -0.357 18.681 19.000 0.064 0.000 0.818 63 A HN 0.152 nan 8.150 nan 0.000 0.443 64 E N -0.664 119.619 120.200 0.138 0.000 2.150 64 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 64 E C 2.039 178.763 176.600 0.207 0.000 0.985 64 E CA 1.219 57.750 56.400 0.219 0.000 0.814 64 E CB -0.063 29.726 29.700 0.149 0.000 0.752 64 E HN 0.666 nan 8.360 nan 0.000 0.466 65 K N 0.945 121.415 120.400 0.118 0.000 2.057 65 K HA -0.118 4.202 4.320 -0.001 0.000 0.206 65 K C 2.041 178.699 176.600 0.097 0.000 1.050 65 K CA 0.808 57.145 56.287 0.083 0.000 0.935 65 K CB 0.012 32.536 32.500 0.040 0.000 0.715 65 K HN 0.052 nan 8.250 nan 0.000 0.439 66 L N 0.206 121.475 121.223 0.077 0.000 2.046 66 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 66 L C 2.440 179.450 176.870 0.233 0.000 1.077 66 L CA 0.992 55.846 54.840 0.023 0.000 0.747 66 L CB -0.543 41.410 42.059 -0.176 0.000 0.896 66 L HN 0.224 nan 8.230 nan 0.000 0.432 67 F N 1.546 121.583 119.950 0.144 0.000 2.134 67 F HA -0.210 4.316 4.527 -0.001 0.000 0.299 67 F C 2.440 178.417 175.800 0.294 0.000 1.097 67 F CA 1.447 59.603 58.000 0.260 0.000 1.264 67 F CB -0.600 38.543 39.000 0.238 0.000 1.001 67 F HN 0.128 nan 8.300 nan 0.000 0.479 68 N N 0.550 119.380 118.700 0.217 0.000 2.120 68 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 68 N C 1.841 177.427 175.510 0.126 0.000 1.024 68 N CA 1.554 54.694 53.050 0.150 0.000 0.852 68 N CB -0.584 37.955 38.487 0.088 0.000 1.003 68 N HN 0.519 nan 8.380 nan 0.000 0.424 69 Q N 0.450 120.322 119.800 0.121 0.000 2.084 69 Q HA -0.127 4.213 4.340 -0.001 0.000 0.202 69 Q C 1.103 177.172 176.000 0.115 0.000 0.978 69 Q CA 1.210 57.071 55.803 0.096 0.000 0.844 69 Q CB -0.066 28.717 28.738 0.076 0.000 0.898 69 Q HN 0.342 nan 8.270 nan 0.000 0.426 70 D N -0.018 120.495 120.400 0.189 0.000 2.144 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.199 70 D C 1.972 178.391 176.300 0.199 0.000 0.984 70 D CA 0.861 54.981 54.000 0.200 0.000 0.834 70 D CB -0.103 40.870 40.800 0.287 0.000 0.955 70 D HN 0.051 nan 8.370 nan 0.000 0.465 71 V N 0.897 120.901 119.914 0.150 0.000 2.358 71 V HA -0.208 3.912 4.120 -0.001 0.000 0.246 71 V C 2.092 178.175 176.094 -0.019 0.000 1.047 71 V CA 1.676 63.964 62.300 -0.020 0.000 1.035 71 V CB -0.424 31.085 31.823 -0.524 0.000 0.658 71 V HN 0.077 nan 8.190 nan 0.000 0.452 72 D N 0.475 120.884 120.400 0.014 0.000 2.104 72 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 72 D C 2.127 178.432 176.300 0.009 0.000 0.994 72 D CA 1.640 55.653 54.000 0.021 0.000 0.830 72 D CB -0.154 40.672 40.800 0.044 0.000 0.959 72 D HN 0.359 nan 8.370 nan 0.000 0.452 73 A N 0.371 123.203 122.820 0.021 0.000 1.933 73 A HA 0.045 4.364 4.320 -0.001 0.000 0.218 73 A C 2.351 179.928 177.584 -0.011 0.000 1.175 73 A CA 2.143 54.182 52.037 0.004 0.000 0.628 73 A CB -1.027 17.978 19.000 0.007 0.000 0.814 73 A HN 0.321 nan 8.150 nan 0.000 0.444 74 A N -0.388 122.437 122.820 0.010 0.000 1.865 74 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 74 A C 2.247 179.807 177.584 -0.038 0.000 1.191 74 A CA 1.972 54.016 52.037 0.011 0.000 0.623 74 A CB -1.111 17.949 19.000 0.100 0.000 0.826 74 A HN 0.422 nan 8.150 nan 0.000 0.444 75 V N -0.066 119.816 119.914 -0.054 0.000 2.255 75 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 75 V C 2.650 178.650 176.094 -0.158 0.000 1.051 75 V CA 2.396 64.620 62.300 -0.128 0.000 1.018 75 V CB -0.870 30.902 31.823 -0.085 0.000 0.641 75 V HN 0.526 nan 8.190 nan 0.000 0.445 76 R N 0.017 120.464 120.500 -0.089 0.000 2.105 76 R HA -0.118 4.221 4.340 -0.001 0.000 0.239 76 R C 2.448 178.702 176.300 -0.078 0.000 1.135 76 R CA 1.444 57.498 56.100 -0.075 0.000 0.967 76 R CB -0.787 29.489 30.300 -0.040 0.000 0.861 76 R HN 0.619 nan 8.270 nan 0.000 0.442 77 G N 0.880 109.638 108.800 -0.069 0.000 2.402 77 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 77 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 77 G C 1.429 176.281 174.900 -0.079 0.000 1.162 77 G CA 0.444 45.508 45.100 -0.061 0.000 0.777 77 G HN 0.162 nan 8.290 nan 0.000 0.539 78 I N 0.487 120.986 120.570 -0.118 0.000 2.163 78 I HA -0.163 4.007 4.170 -0.001 0.000 0.243 78 I C 2.635 178.653 176.117 -0.165 0.000 1.085 78 I CA 0.870 62.079 61.300 -0.152 0.000 1.347 78 I CB -0.131 37.695 38.000 -0.290 0.000 1.044 78 I HN 0.131 nan 8.210 nan 0.000 0.408 79 L N -0.192 120.909 121.223 -0.202 0.000 2.201 79 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 79 L C 2.321 179.146 176.870 -0.076 0.000 1.105 79 L CA 1.084 55.834 54.840 -0.150 0.000 0.775 79 L CB -0.507 41.464 42.059 -0.146 0.000 0.913 79 L HN 0.170 nan 8.230 nan 0.000 0.440 80 R N -0.386 120.076 120.500 -0.064 0.000 2.317 80 R HA 0.066 4.405 4.340 -0.001 0.000 0.208 80 R C 0.529 176.812 176.300 -0.030 0.000 0.914 80 R CA -0.135 55.942 56.100 -0.038 0.000 1.060 80 R CB 0.022 30.301 30.300 -0.034 0.000 1.015 80 R HN 0.232 nan 8.270 nan 0.000 0.498 81 N N 0.484 119.164 118.700 -0.034 0.000 2.422 81 N HA 0.103 4.842 4.740 -0.001 0.000 0.266 81 N C 0.386 175.891 175.510 -0.008 0.000 1.007 81 N CA 0.065 53.103 53.050 -0.020 0.000 0.941 81 N CB 1.791 40.265 38.487 -0.021 0.000 1.115 81 N HN -0.002 nan 8.380 nan 0.000 0.492 82 A N 4.305 127.123 122.820 -0.003 0.000 2.019 82 A HA -0.122 4.197 4.320 -0.001 0.000 0.219 82 A C 1.828 179.418 177.584 0.010 0.000 1.164 82 A CA 1.434 53.473 52.037 0.004 0.000 0.644 82 A CB -0.004 18.998 19.000 0.003 0.000 0.805 82 A HN 0.709 nan 8.150 nan 0.000 0.449 83 K N -0.597 119.809 120.400 0.011 0.000 2.262 83 K HA 0.271 4.590 4.320 -0.001 0.000 0.200 83 K C 1.611 178.227 176.600 0.027 0.000 1.049 83 K CA 0.519 56.816 56.287 0.018 0.000 0.979 83 K CB -0.089 32.423 32.500 0.019 0.000 0.773 83 K HN 0.455 nan 8.250 nan 0.000 0.474 84 L N 0.242 121.479 121.223 0.023 0.000 2.168 84 L HA 0.042 4.381 4.340 -0.001 0.000 0.203 84 L C 2.324 179.232 176.870 0.063 0.000 1.078 84 L CA 0.677 55.541 54.840 0.039 0.000 0.780 84 L CB -0.276 41.793 42.059 0.016 0.000 0.939 84 L HN 0.096 nan 8.230 nan 0.000 0.451 85 K N 0.819 121.240 120.400 0.035 0.000 2.059 85 K HA -0.193 4.126 4.320 -0.001 0.000 0.212 85 K C -0.633 176.031 176.600 0.107 0.000 1.050 85 K CA 1.849 58.166 56.287 0.050 0.000 0.927 85 K CB -0.712 31.796 32.500 0.014 0.000 0.714 85 K HN 0.175 nan 8.250 nan 0.000 0.447 86 P HA -0.084 nan 4.420 nan 0.000 0.219 86 P C 1.364 178.718 177.300 0.091 0.000 1.150 86 P CA 0.820 63.964 63.100 0.074 0.000 0.814 86 P CB 0.065 31.791 31.700 0.044 0.000 0.787 87 V N -0.986 118.990 119.914 0.102 0.000 2.270 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.413 178.602 176.094 0.158 0.000 1.043 87 V CA 1.680 64.046 62.300 0.109 0.000 1.014 87 V CB -1.530 30.348 31.823 0.090 0.000 0.645 87 V HN -0.009 nan 8.190 nan 0.000 0.447 88 Y N 1.475 121.808 120.300 0.055 0.000 2.114 88 Y HA -0.295 4.253 4.550 -0.003 0.000 0.282 88 Y C 2.428 178.362 175.900 0.056 0.000 1.165 88 Y CA 2.218 60.355 58.100 0.061 0.000 1.148 88 Y CB -0.324 38.162 38.460 0.043 0.000 0.972 88 Y HN 0.304 nan 8.280 nan 0.000 0.504 89 D N -0.874 119.668 120.400 0.236 0.000 2.178 89 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 89 D C 2.407 178.740 176.300 0.055 0.000 0.980 89 D CA 1.587 55.670 54.000 0.138 0.000 0.842 89 D CB -0.472 40.404 40.800 0.127 0.000 0.948 89 D HN 0.489 nan 8.370 nan 0.000 0.472 90 S N -0.561 115.176 115.700 0.061 0.000 2.453 90 S HA -0.027 4.442 4.470 -0.001 0.000 0.231 90 S C 1.039 175.674 174.600 0.059 0.000 1.005 90 S CA 0.059 58.291 58.200 0.053 0.000 0.949 90 S CB -0.196 63.038 63.200 0.055 0.000 0.774 90 S HN 0.107 nan 8.310 nan 0.000 0.510 91 L N 2.363 123.598 121.223 0.020 0.000 2.399 91 L HA 0.435 4.774 4.340 -0.001 0.000 0.265 91 L C 0.251 177.084 176.870 -0.061 0.000 1.089 91 L CA -0.943 53.910 54.840 0.022 0.000 0.802 91 L CB 0.697 42.746 42.059 -0.017 0.000 1.180 91 L HN 0.336 nan 8.230 nan 0.000 0.454 92 D N 0.452 120.821 120.400 -0.051 0.000 2.398 92 D HA 0.260 4.899 4.640 -0.001 0.000 0.247 92 D C 0.913 177.115 176.300 -0.163 0.000 1.227 92 D CA -0.068 53.874 54.000 -0.095 0.000 0.980 92 D CB 0.958 41.699 40.800 -0.098 0.000 1.106 92 D HN 0.543 nan 8.370 nan 0.000 0.493 93 A N 0.338 123.076 122.820 -0.137 0.000 1.908 93 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 93 A C 2.171 179.646 177.584 -0.182 0.000 1.181 93 A CA 1.587 53.548 52.037 -0.126 0.000 0.627 93 A CB -1.080 17.895 19.000 -0.040 0.000 0.818 93 A HN 0.442 nan 8.150 nan 0.000 0.445 94 V N -0.049 119.685 119.914 -0.300 0.000 2.295 94 V HA -0.269 3.850 4.120 -0.001 0.000 0.246 94 V C 2.626 178.384 176.094 -0.560 0.000 1.049 94 V CA 2.274 64.214 62.300 -0.599 0.000 1.024 94 V CB -0.823 30.505 31.823 -0.825 0.000 0.648 94 V HN 0.542 nan 8.190 nan 0.000 0.447 95 R N -0.242 120.001 120.500 -0.428 0.000 2.096 95 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 95 R C 2.496 178.656 176.300 -0.234 0.000 1.127 95 R CA 1.271 57.167 56.100 -0.340 0.000 0.968 95 R CB -0.359 29.829 30.300 -0.186 0.000 0.861 95 R HN 0.477 nan 8.270 nan 0.000 0.440 96 R N 0.417 120.771 120.500 -0.243 0.000 2.120 96 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 96 R C 2.323 178.568 176.300 -0.093 0.000 1.123 96 R CA 1.331 57.268 56.100 -0.271 0.000 0.975 96 R CB -0.354 29.609 30.300 -0.561 0.000 0.866 96 R HN 0.215 nan 8.270 nan 0.000 0.446 97 A N 1.222 123.964 122.820 -0.131 0.000 1.933 97 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 97 A C 2.363 179.871 177.584 -0.126 0.000 1.175 97 A CA 1.682 53.689 52.037 -0.049 0.000 0.628 97 A CB -0.593 18.471 19.000 0.107 0.000 0.814 97 A HN 0.400 nan 8.150 nan 0.000 0.444 98 A N -0.613 122.003 122.820 -0.341 0.000 1.902 98 A HA -0.019 4.300 4.320 -0.001 0.000 0.217 98 A C 2.131 179.540 177.584 -0.292 0.000 1.181 98 A CA 1.680 53.381 52.037 -0.560 0.000 0.623 98 A CB -0.562 17.585 19.000 -1.421 0.000 0.818 98 A HN 0.659 nan 8.150 nan 0.000 0.443 99 L N -0.225 120.982 121.223 -0.026 0.000 2.093 99 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 99 L C 2.170 179.124 176.870 0.140 0.000 1.085 99 L CA 1.538 56.530 54.840 0.252 0.000 0.755 99 L CB -0.314 41.958 42.059 0.355 0.000 0.904 99 L HN 0.419 nan 8.230 nan 0.000 0.435 100 I N -0.306 120.336 120.570 0.120 0.000 2.315 100 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 100 I C 2.328 178.496 176.117 0.086 0.000 1.117 100 I CA 1.144 62.505 61.300 0.102 0.000 1.404 100 I CB -0.531 37.518 38.000 0.081 0.000 1.071 100 I HN 0.442 nan 8.210 nan 0.000 0.419 101 N N 1.430 120.156 118.700 0.043 0.000 2.084 101 N HA -0.184 4.555 4.740 -0.001 0.000 0.190 101 N C 1.964 177.548 175.510 0.123 0.000 1.030 101 N CA 1.710 54.799 53.050 0.066 0.000 0.849 101 N CB -0.087 38.425 38.487 0.043 0.000 1.012 101 N HN 0.266 nan 8.380 nan 0.000 0.423 102 M N 0.029 119.655 119.600 0.043 0.000 2.108 102 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 102 M C 2.204 178.471 176.300 -0.055 0.000 1.066 102 M CA 1.117 56.356 55.300 -0.101 0.000 1.107 102 M CB -0.149 32.270 32.600 -0.300 0.000 1.356 102 M HN -0.040 nan 8.290 nan 0.000 0.406 103 V N -0.240 119.683 119.914 0.015 0.000 2.307 103 V HA -0.263 3.856 4.120 -0.001 0.000 0.245 103 V C 2.099 178.242 176.094 0.081 0.000 1.045 103 V CA 1.819 64.133 62.300 0.024 0.000 1.024 103 V CB -0.782 31.056 31.823 0.025 0.000 0.651 103 V HN 0.370 nan 8.190 nan 0.000 0.449 104 F N 0.614 120.565 119.950 0.001 0.000 2.154 104 F HA -0.278 4.248 4.527 -0.002 0.000 0.301 104 F C 2.540 178.370 175.800 0.050 0.000 1.087 104 F CA 2.437 60.458 58.000 0.035 0.000 1.274 104 F CB -0.069 38.968 39.000 0.063 0.000 1.009 104 F HN 0.156 nan 8.300 nan 0.000 0.485 105 Q N -0.155 119.821 119.800 0.293 0.000 2.204 105 Q HA -0.099 4.240 4.340 -0.001 0.000 0.198 105 Q C 1.900 177.963 176.000 0.104 0.000 0.946 105 Q CA 1.464 57.408 55.803 0.235 0.000 0.859 105 Q CB 0.038 28.948 28.738 0.286 0.000 0.946 105 Q HN 0.627 nan 8.270 nan 0.000 0.474 106 M N -2.417 117.205 119.600 0.036 0.000 2.306 106 M HA 0.400 4.879 4.480 -0.001 0.000 0.292 106 M C 0.325 176.622 176.300 -0.006 0.000 1.018 106 M CA 0.508 55.817 55.300 0.016 0.000 1.007 106 M CB 1.486 34.080 32.600 -0.010 0.000 1.510 106 M HN 0.082 nan 8.290 nan 0.000 0.537 107 G N 1.995 110.779 108.800 -0.027 0.000 2.733 107 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.686 107 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.686 107 G C -0.100 174.786 174.900 -0.024 0.000 1.373 107 G CA 0.099 45.178 45.100 -0.036 0.000 0.838 107 G HN 0.578 nan 8.290 nan 0.000 0.588 108 E N -0.423 119.763 120.200 -0.024 0.000 2.077 108 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 108 E C 2.593 179.193 176.600 -0.000 0.000 0.989 108 E CA 2.065 58.455 56.400 -0.016 0.000 0.800 108 E CB -0.199 29.487 29.700 -0.022 0.000 0.746 108 E HN 0.663 nan 8.360 nan 0.000 0.452 109 T N -0.103 114.452 114.554 0.001 0.000 2.684 109 T HA -0.150 4.199 4.350 -0.001 0.000 0.267 109 T C 1.773 176.498 174.700 0.041 0.000 1.036 109 T CA 1.260 63.369 62.100 0.015 0.000 1.148 109 T CB -0.805 68.066 68.868 0.005 0.000 0.863 109 T HN 0.392 nan 8.240 nan 0.000 0.436 110 G N 1.335 110.164 108.800 0.049 0.000 2.480 110 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 110 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 110 G C 1.726 176.738 174.900 0.185 0.000 1.200 110 G CA 1.115 46.277 45.100 0.103 0.000 0.782 110 G HN 0.441 nan 8.290 nan 0.000 0.554 111 V N 1.746 121.700 119.914 0.066 0.000 2.343 111 V HA -0.144 3.975 4.120 -0.001 0.000 0.247 111 V C 3.346 179.519 176.094 0.132 0.000 1.051 111 V CA 1.973 64.272 62.300 -0.003 0.000 1.036 111 V CB -1.008 30.735 31.823 -0.134 0.000 0.654 111 V HN 0.492 nan 8.190 nan 0.000 0.451 112 A N 0.631 123.501 122.820 0.083 0.000 2.084 112 A HA -0.121 4.198 4.320 -0.001 0.000 0.221 112 A C 2.259 179.905 177.584 0.104 0.000 1.161 112 A CA 1.746 53.827 52.037 0.075 0.000 0.653 112 A CB -0.976 18.047 19.000 0.039 0.000 0.802 112 A HN 0.583 nan 8.150 nan 0.000 0.457 113 G N -2.142 106.744 108.800 0.144 0.000 2.744 113 G HA2 0.105 4.064 3.960 -0.001 0.000 0.211 113 G HA3 0.105 4.064 3.960 -0.001 0.000 0.211 113 G C 0.418 175.340 174.900 0.037 0.000 1.143 113 G CA 0.074 45.219 45.100 0.075 0.000 0.788 113 G HN 0.390 nan 8.290 nan 0.000 0.534 114 F N 1.893 121.823 119.950 -0.035 0.000 2.954 114 F HA 0.239 4.765 4.527 -0.003 0.000 0.300 114 F C 2.036 177.814 175.800 -0.036 0.000 1.206 114 F CA -0.548 57.431 58.000 -0.035 0.000 1.345 114 F CB -0.491 38.472 39.000 -0.062 0.000 1.206 114 F HN -0.072 nan 8.300 nan 0.000 0.537 115 T N -0.281 114.322 114.554 0.082 0.000 2.624 115 T HA -0.302 4.047 4.350 -0.001 0.000 0.266 115 T C 2.029 176.747 174.700 0.030 0.000 1.050 115 T CA 2.086 64.211 62.100 0.042 0.000 1.163 115 T CB -0.131 68.743 68.868 0.009 0.000 0.861 115 T HN 0.350 nan 8.240 nan 0.000 0.443 116 N N 1.011 119.722 118.700 0.018 0.000 2.120 116 N HA -0.048 4.691 4.740 -0.001 0.000 0.188 116 N C 2.192 177.711 175.510 0.016 0.000 1.024 116 N CA 1.351 54.405 53.050 0.007 0.000 0.852 116 N CB -0.535 37.948 38.487 -0.006 0.000 1.003 116 N HN 0.369 nan 8.380 nan 0.000 0.424 117 S N 1.440 117.173 115.700 0.056 0.000 2.383 117 S HA 0.062 4.531 4.470 -0.001 0.000 0.227 117 S C 2.211 176.796 174.600 -0.025 0.000 1.026 117 S CA 0.483 58.706 58.200 0.038 0.000 0.981 117 S CB -0.273 62.994 63.200 0.112 0.000 0.818 117 S HN 0.226 nan 8.310 nan 0.000 0.472 118 L N 1.199 122.421 121.223 -0.002 0.000 2.083 118 L HA -0.078 4.261 4.340 -0.001 0.000 0.209 118 L C 2.770 179.622 176.870 -0.031 0.000 1.083 118 L CA 1.240 56.063 54.840 -0.028 0.000 0.752 118 L CB -0.446 41.618 42.059 0.008 0.000 0.899 118 L HN 0.259 nan 8.230 nan 0.000 0.433 119 R N 0.342 120.828 120.500 -0.024 0.000 2.092 119 R HA -0.129 4.210 4.340 -0.001 0.000 0.231 119 R C 2.287 178.548 176.300 -0.065 0.000 1.119 119 R CA 1.297 57.375 56.100 -0.036 0.000 0.970 119 R CB -0.086 30.197 30.300 -0.028 0.000 0.864 119 R HN 0.293 nan 8.270 nan 0.000 0.440 120 M N 0.332 119.891 119.600 -0.068 0.000 2.175 120 M HA -0.118 4.361 4.480 -0.001 0.000 0.264 120 M C 2.169 178.375 176.300 -0.157 0.000 1.063 120 M CA 1.407 56.645 55.300 -0.103 0.000 1.119 120 M CB -0.122 32.434 32.600 -0.073 0.000 1.377 120 M HN 0.149 nan 8.290 nan 0.000 0.415 121 L N -0.228 120.933 121.223 -0.103 0.000 2.046 121 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 121 L C 2.664 179.468 176.870 -0.110 0.000 1.077 121 L CA 1.473 56.286 54.840 -0.045 0.000 0.747 121 L CB -0.698 41.346 42.059 -0.025 0.000 0.896 121 L HN 0.393 nan 8.230 nan 0.000 0.432 122 Q N -0.022 119.731 119.800 -0.079 0.000 2.135 122 Q HA -0.249 4.090 4.340 -0.001 0.000 0.204 122 Q C 2.020 177.937 176.000 -0.139 0.000 0.981 122 Q CA 1.527 57.291 55.803 -0.065 0.000 0.856 122 Q CB 0.078 28.796 28.738 -0.032 0.000 0.902 122 Q HN 0.527 nan 8.270 nan 0.000 0.425 123 Q N -0.232 119.451 119.800 -0.194 0.000 2.444 123 Q HA 0.008 4.347 4.340 -0.001 0.000 0.206 123 Q C -0.447 175.318 176.000 -0.392 0.000 0.948 123 Q CA 0.263 55.931 55.803 -0.226 0.000 0.946 123 Q CB 0.424 29.053 28.738 -0.182 0.000 1.027 123 Q HN 0.238 nan 8.270 nan 0.000 0.513 124 K N 0.207 120.200 120.400 -0.677 0.000 3.129 124 K HA -0.202 4.118 4.320 -0.001 0.000 0.273 124 K C -0.609 175.198 176.600 -1.321 0.000 1.123 124 K CA 0.534 55.967 56.287 -1.423 0.000 0.800 124 K CB -1.358 30.593 32.500 -0.915 0.000 1.238 124 K HN 0.224 nan 8.250 nan 0.000 0.492 125 R N 0.475 120.511 120.500 -0.773 0.000 3.171 125 R HA 0.098 4.437 4.340 -0.001 0.000 0.241 125 R C 0.701 176.854 176.300 -0.245 0.000 1.421 125 R CA -0.328 55.517 56.100 -0.426 0.000 1.444 125 R CB -0.178 29.984 30.300 -0.230 0.000 1.247 125 R HN 0.281 nan 8.270 nan 0.000 0.636 126 W N 0.768 122.066 121.300 -0.003 0.000 2.333 126 W HA -0.187 4.473 4.660 -0.000 0.000 0.316 126 W C 1.295 177.823 176.519 0.015 0.000 1.215 126 W CA 0.521 57.873 57.345 0.011 0.000 1.278 126 W CB -0.141 29.335 29.460 0.027 0.000 1.154 126 W HN 0.363 nan 8.180 nan 0.000 0.486 127 D N 0.366 120.898 120.400 0.220 0.000 2.117 127 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 127 D C 1.815 178.164 176.300 0.081 0.000 0.987 127 D CA 1.747 55.825 54.000 0.130 0.000 0.829 127 D CB -0.560 40.293 40.800 0.089 0.000 0.961 127 D HN 0.329 nan 8.370 nan 0.000 0.460 128 E N 0.521 120.748 120.200 0.045 0.000 2.106 128 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 128 E C 2.071 178.687 176.600 0.028 0.000 0.984 128 E CA 0.969 57.380 56.400 0.018 0.000 0.806 128 E CB -0.089 29.602 29.700 -0.015 0.000 0.750 128 E HN 0.222 nan 8.360 nan 0.000 0.458 129 A N 1.670 124.518 122.820 0.046 0.000 1.898 129 A HA -0.063 4.256 4.320 -0.001 0.000 0.216 129 A C 2.427 180.055 177.584 0.074 0.000 1.181 129 A CA 1.535 53.598 52.037 0.044 0.000 0.620 129 A CB -0.628 18.403 19.000 0.050 0.000 0.819 129 A HN 0.287 nan 8.150 nan 0.000 0.442 130 A N -0.601 122.286 122.820 0.113 0.000 1.933 130 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 130 A C 2.226 179.844 177.584 0.056 0.000 1.175 130 A CA 1.769 53.878 52.037 0.120 0.000 0.628 130 A CB -0.841 18.240 19.000 0.134 0.000 0.814 130 A HN 0.360 nan 8.150 nan 0.000 0.444 131 V N 1.083 121.016 119.914 0.031 0.000 2.307 131 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 131 V C 2.523 178.609 176.094 -0.013 0.000 1.045 131 V CA 2.088 64.381 62.300 -0.011 0.000 1.024 131 V CB -0.863 30.957 31.823 -0.006 0.000 0.651 131 V HN 0.761 nan 8.190 nan 0.000 0.449 132 N N 0.255 118.969 118.700 0.022 0.000 2.188 132 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 132 N C 1.875 177.448 175.510 0.105 0.000 1.018 132 N CA 1.292 54.366 53.050 0.040 0.000 0.858 132 N CB -0.070 38.439 38.487 0.036 0.000 0.989 132 N HN 0.435 nan 8.380 nan 0.000 0.426 133 L N 0.782 122.100 121.223 0.157 0.000 2.131 133 L HA -0.104 4.235 4.340 -0.001 0.000 0.210 133 L C 2.446 179.502 176.870 0.310 0.000 1.092 133 L CA 1.108 56.155 54.840 0.345 0.000 0.759 133 L CB -0.346 41.936 42.059 0.371 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.488 122.324 122.820 -0.014 0.000 2.119 134 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 134 A C 1.277 178.723 177.584 -0.230 0.000 1.153 134 A CA 0.663 52.429 52.037 -0.452 0.000 0.692 134 A CB -0.223 18.224 19.000 -0.921 0.000 0.799 134 A HN 0.267 nan 8.150 nan 0.000 0.458 135 K N 1.786 122.170 120.400 -0.027 0.000 2.518 135 K HA 0.252 4.572 4.320 -0.001 0.000 0.244 135 K C -0.631 176.015 176.600 0.077 0.000 1.232 135 K CA 0.199 56.498 56.287 0.019 0.000 1.189 135 K CB -0.118 32.382 32.500 -0.001 0.000 1.737 135 K HN 0.486 nan 8.250 nan 0.000 0.333 136 S N -1.182 114.620 115.700 0.171 0.000 2.570 136 S HA 0.278 4.747 4.470 -0.001 0.000 0.270 136 S C 0.556 175.315 174.600 0.266 0.000 1.149 136 S CA -1.172 57.153 58.200 0.209 0.000 0.837 136 S CB 2.022 65.484 63.200 0.437 0.000 1.124 136 S HN 0.475 nan 8.310 nan 0.000 0.465 137 R N -0.056 120.574 120.500 0.216 0.000 2.091 137 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 137 R C 1.878 178.359 176.300 0.301 0.000 1.136 137 R CA 2.240 58.467 56.100 0.211 0.000 0.959 137 R CB -0.526 29.875 30.300 0.168 0.000 0.856 137 R HN 0.797 nan 8.270 nan 0.000 0.437 138 W N 0.619 122.050 121.300 0.219 0.000 2.302 138 W HA -0.331 4.329 4.660 -0.000 0.000 0.320 138 W C 1.921 178.576 176.519 0.226 0.000 1.241 138 W CA 2.099 59.592 57.345 0.246 0.000 1.264 138 W CB -1.007 28.677 29.460 0.372 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.407 121.711 120.300 0.006 0.000 2.242 139 Y HA -0.188 4.361 4.550 -0.001 0.000 0.291 139 Y C 2.159 177.974 175.900 -0.142 0.000 1.137 139 Y CA 2.652 60.583 58.100 -0.281 0.000 1.181 139 Y CB -0.924 37.477 38.460 -0.100 0.000 0.989 139 Y HN 0.042 nan 8.280 nan 0.000 0.527 140 N N -0.690 118.068 118.700 0.096 0.000 2.244 140 N HA -0.165 4.574 4.740 -0.001 0.000 0.183 140 N C 1.657 177.122 175.510 -0.074 0.000 1.016 140 N CA 1.220 54.273 53.050 0.005 0.000 0.866 140 N CB -0.030 38.515 38.487 0.097 0.000 0.980 140 N HN 0.336 nan 8.380 nan 0.000 0.430 141 Q N -0.424 119.356 119.800 -0.034 0.000 2.096 141 Q HA 0.039 4.378 4.340 -0.001 0.000 0.197 141 Q C 0.599 176.545 176.000 -0.090 0.000 0.964 141 Q CA 1.138 56.924 55.803 -0.029 0.000 0.838 141 Q CB -0.144 28.622 28.738 0.047 0.000 0.906 141 Q HN 0.423 nan 8.270 nan 0.000 0.444 142 T N -1.648 112.805 114.554 -0.169 0.000 3.466 142 T HA 0.281 4.630 4.350 -0.001 0.000 0.297 142 T C -2.226 172.243 174.700 -0.386 0.000 1.640 142 T CA -1.557 60.420 62.100 -0.205 0.000 1.631 142 T CB 1.201 70.006 68.868 -0.104 0.000 0.928 142 T HN -0.080 nan 8.240 nan 0.000 0.688 143 P HA -0.124 nan 4.420 nan 0.000 0.216 143 P C 1.164 178.180 177.300 -0.473 0.000 1.150 143 P CA 1.175 63.861 63.100 -0.688 0.000 0.837 143 P CB 0.223 31.539 31.700 -0.641 0.000 0.786 144 N N -0.226 118.301 118.700 -0.289 0.000 2.171 144 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 144 N C 2.042 177.446 175.510 -0.175 0.000 1.021 144 N CA 0.907 53.837 53.050 -0.200 0.000 0.854 144 N CB -0.733 37.669 38.487 -0.142 0.000 0.994 144 N HN 0.220 nan 8.380 nan 0.000 0.426 145 R N 1.008 121.416 120.500 -0.153 0.000 2.066 145 R HA 0.023 4.362 4.340 -0.001 0.000 0.232 145 R C 2.046 178.287 176.300 -0.098 0.000 1.131 145 R CA 1.316 57.376 56.100 -0.067 0.000 0.955 145 R CB -0.236 30.080 30.300 0.026 0.000 0.851 145 R HN 0.126 nan 8.270 nan 0.000 0.432 146 A N 1.528 124.131 122.820 -0.361 0.000 1.892 146 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 146 A C 2.059 179.533 177.584 -0.184 0.000 1.188 146 A CA 1.924 53.565 52.037 -0.661 0.000 0.631 146 A CB -0.485 17.732 19.000 -1.305 0.000 0.822 146 A HN 0.401 nan 8.150 nan 0.000 0.447 147 K N -0.779 119.555 120.400 -0.111 0.000 2.063 147 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 147 K C 2.362 178.967 176.600 0.009 0.000 1.048 147 K CA 1.643 57.945 56.287 0.024 0.000 0.928 147 K CB -0.203 32.292 32.500 -0.008 0.000 0.713 147 K HN 0.422 nan 8.250 nan 0.000 0.442 148 R N 0.304 120.768 120.500 -0.059 0.000 2.073 148 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 148 R C 2.330 178.681 176.300 0.085 0.000 1.134 148 R CA 1.465 57.498 56.100 -0.111 0.000 0.952 148 R CB -0.525 29.545 30.300 -0.385 0.000 0.850 148 R HN 0.023 nan 8.270 nan 0.000 0.433 149 V N 1.453 121.483 119.914 0.192 0.000 2.295 149 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 149 V C 2.284 178.508 176.094 0.216 0.000 1.049 149 V CA 1.748 64.190 62.300 0.237 0.000 1.024 149 V CB -0.391 31.691 31.823 0.432 0.000 0.648 149 V HN 0.285 nan 8.190 nan 0.000 0.447 150 I N -0.114 120.655 120.570 0.331 0.000 2.226 150 I HA -0.243 3.926 4.170 -0.001 0.000 0.245 150 I C 2.516 178.766 176.117 0.222 0.000 1.100 150 I CA 1.856 63.376 61.300 0.367 0.000 1.374 150 I CB -0.597 37.580 38.000 0.296 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.122 114.506 114.554 0.124 0.000 2.867 151 T HA -0.143 4.206 4.350 -0.001 0.000 0.268 151 T C 1.874 176.581 174.700 0.012 0.000 1.057 151 T CA 1.845 63.982 62.100 0.063 0.000 1.136 151 T CB -0.260 68.626 68.868 0.031 0.000 0.874 151 T HN 0.379 nan 8.240 nan 0.000 0.466 152 T N 1.547 116.091 114.554 -0.016 0.000 2.788 152 T HA -0.014 4.335 4.350 -0.001 0.000 0.268 152 T C 1.503 176.056 174.700 -0.245 0.000 1.044 152 T CA 0.923 62.921 62.100 -0.169 0.000 1.139 152 T CB -0.393 68.348 68.868 -0.213 0.000 0.867 152 T HN 0.276 nan 8.240 nan 0.000 0.454 153 F N 1.201 121.088 119.950 -0.104 0.000 2.163 153 F HA 0.144 4.671 4.527 -0.001 0.000 0.297 153 F C 2.587 178.244 175.800 -0.239 0.000 1.094 153 F CA 0.576 58.482 58.000 -0.156 0.000 1.290 153 F CB -0.382 38.630 39.000 0.020 0.000 1.017 153 F HN -0.046 nan 8.300 nan 0.000 0.483 154 R N -0.179 120.379 120.500 0.096 0.000 2.081 154 R HA -0.146 4.193 4.340 -0.001 0.000 0.235 154 R C 2.209 178.428 176.300 -0.135 0.000 1.131 154 R CA 2.055 58.187 56.100 0.054 0.000 0.960 154 R CB -0.398 29.960 30.300 0.097 0.000 0.856 154 R HN 0.427 nan 8.270 nan 0.000 0.436 155 T N -4.528 109.924 114.554 -0.170 0.000 3.040 155 T HA 0.152 4.501 4.350 -0.001 0.000 0.252 155 T C 1.320 175.833 174.700 -0.312 0.000 1.064 155 T CA 0.667 62.649 62.100 -0.197 0.000 1.110 155 T CB 0.552 69.354 68.868 -0.109 0.000 0.921 155 T HN 0.375 nan 8.240 nan 0.000 0.480 156 G N 1.791 110.346 108.800 -0.409 0.000 2.153 156 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.252 156 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.252 156 G C 0.246 174.903 174.900 -0.406 0.000 0.994 156 G CA 0.859 45.684 45.100 -0.458 0.000 0.698 156 G HN 1.267 nan 8.290 nan 0.000 0.521 157 T N -4.599 109.744 114.554 -0.352 0.000 2.888 157 T HA 0.590 4.940 4.350 -0.001 0.000 0.288 157 T C 0.344 174.866 174.700 -0.297 0.000 1.063 157 T CA -0.554 61.368 62.100 -0.297 0.000 1.010 157 T CB 1.368 70.173 68.868 -0.106 0.000 1.214 157 T HN 0.303 nan 8.240 nan 0.000 0.533 158 W N 0.319 121.615 121.300 -0.006 0.000 3.325 158 W HA 0.255 4.914 4.660 -0.001 0.000 0.370 158 W C 0.825 177.399 176.519 0.092 0.000 1.169 158 W CA -0.627 56.748 57.345 0.050 0.000 1.874 158 W CB 0.062 29.534 29.460 0.020 0.000 1.076 158 W HN 0.726 nan 8.180 nan 0.000 0.684 159 D N 0.932 121.459 120.400 0.211 0.000 2.158 159 D HA -0.228 4.411 4.640 -0.001 0.000 0.197 159 D C 2.211 178.585 176.300 0.124 0.000 0.995 159 D CA 1.760 55.846 54.000 0.143 0.000 0.846 159 D CB -0.513 40.326 40.800 0.066 0.000 0.941 159 D HN 0.219 nan 8.370 nan 0.000 0.456 160 A N -0.534 122.354 122.820 0.114 0.000 2.121 160 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 160 A C 1.292 178.771 177.584 -0.175 0.000 1.154 160 A CA 0.783 52.789 52.037 -0.051 0.000 0.679 160 A CB -0.529 18.401 19.000 -0.116 0.000 0.795 160 A HN 0.270 nan 8.150 nan 0.000 0.458 161 Y N -0.218 120.144 120.300 0.104 0.000 2.458 161 Y HA 0.252 4.801 4.550 -0.002 0.000 0.256 161 Y C 0.910 176.836 175.900 0.042 0.000 1.159 161 Y CA -0.061 58.085 58.100 0.077 0.000 1.261 161 Y CB 0.268 38.791 38.460 0.105 0.000 1.119 161 Y HN 0.146 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.491 120.400 0.151 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543