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 1l52_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TSFRTGTWDA YKNL 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 0.000 175.805 176.300 -0.825 0.000 1.140 1 M CA 0.000 54.773 55.300 -0.879 0.000 0.988 1 M CB 0.000 31.635 32.600 -1.608 0.000 1.302 2 N N 2.315 120.657 118.700 -0.596 0.000 2.774 2 N HA 0.502 5.241 4.740 -0.001 0.000 0.264 2 N C -0.065 175.326 175.510 -0.198 0.000 1.415 2 N CA -0.897 52.003 53.050 -0.249 0.000 0.815 2 N CB 0.567 39.025 38.487 -0.050 0.000 1.514 2 N HN 0.617 nan 8.380 nan 0.000 0.523 3 I N -0.273 120.256 120.570 -0.069 0.000 2.264 3 I HA -0.053 4.116 4.170 -0.001 0.000 0.248 3 I C 1.149 177.099 176.117 -0.278 0.000 1.111 3 I CA 1.416 62.609 61.300 -0.178 0.000 1.382 3 I CB -0.530 37.314 38.000 -0.260 0.000 1.060 3 I HN 0.621 nan 8.210 nan 0.000 0.418 4 F N 0.850 120.703 119.950 -0.161 0.000 2.102 4 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 4 F C 2.510 178.333 175.800 0.038 0.000 1.105 4 F CA 1.818 59.744 58.000 -0.124 0.000 1.239 4 F CB -0.658 38.233 39.000 -0.182 0.000 0.991 4 F HN 0.105 nan 8.300 nan 0.000 0.474 5 E N -0.214 120.044 120.200 0.097 0.000 2.106 5 E HA -0.239 4.111 4.350 -0.001 0.000 0.192 5 E C 2.198 178.750 176.600 -0.080 0.000 0.984 5 E CA 1.123 57.519 56.400 -0.006 0.000 0.806 5 E CB -0.229 29.392 29.700 -0.133 0.000 0.750 5 E HN 0.414 nan 8.360 nan 0.000 0.458 6 M N 0.571 120.047 119.600 -0.207 0.000 2.067 6 M HA -0.175 4.304 4.480 -0.001 0.000 0.260 6 M C 2.051 178.285 176.300 -0.109 0.000 1.069 6 M CA 1.518 56.623 55.300 -0.325 0.000 1.117 6 M CB 0.030 32.400 32.600 -0.383 0.000 1.334 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.281 120.904 121.223 -0.065 0.000 2.141 7 L HA -0.171 4.169 4.340 -0.001 0.000 0.209 7 L C 2.570 179.426 176.870 -0.024 0.000 1.094 7 L CA 0.884 55.689 54.840 -0.058 0.000 0.763 7 L CB -0.552 41.390 42.059 -0.196 0.000 0.908 7 L HN 0.326 nan 8.230 nan 0.000 0.437 8 R N 0.779 121.311 120.500 0.054 0.000 2.115 8 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 8 R C 1.952 178.249 176.300 -0.005 0.000 1.111 8 R CA 1.501 57.581 56.100 -0.033 0.000 0.976 8 R CB -0.417 29.916 30.300 0.054 0.000 0.870 8 R HN 0.292 nan 8.270 nan 0.000 0.445 9 I N 0.211 120.812 120.570 0.052 0.000 2.233 9 I HA -0.195 3.974 4.170 -0.001 0.000 0.243 9 I C 1.355 177.533 176.117 0.101 0.000 1.093 9 I CA 1.350 62.707 61.300 0.096 0.000 1.380 9 I CB -0.245 37.873 38.000 0.198 0.000 1.067 9 I HN 0.163 nan 8.210 nan 0.000 0.413 10 D N 0.483 120.966 120.400 0.139 0.000 2.178 10 D HA -0.135 4.504 4.640 -0.001 0.000 0.202 10 D C 2.046 178.401 176.300 0.091 0.000 0.974 10 D CA 1.119 55.200 54.000 0.135 0.000 0.841 10 D CB -0.011 40.903 40.800 0.189 0.000 0.953 10 D HN 0.338 nan 8.370 nan 0.000 0.478 11 E N -0.225 120.008 120.200 0.055 0.000 2.340 11 E HA 0.244 4.593 4.350 -0.001 0.000 0.198 11 E C 1.342 177.951 176.600 0.015 0.000 0.961 11 E CA 0.515 56.957 56.400 0.070 0.000 0.905 11 E CB 0.889 30.632 29.700 0.072 0.000 0.884 11 E HN 0.185 nan 8.360 nan 0.000 0.491 12 G N 1.568 110.347 108.800 -0.035 0.000 2.760 12 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.246 12 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.246 12 G C -1.077 173.769 174.900 -0.091 0.000 1.359 12 G CA -0.186 44.873 45.100 -0.067 0.000 0.861 12 G HN 0.158 nan 8.290 nan 0.000 0.541 13 L N -0.042 121.125 121.223 -0.093 0.000 2.439 13 L HA 0.867 5.206 4.340 -0.001 0.000 0.270 13 L C -0.111 176.712 176.870 -0.078 0.000 0.972 13 L CA -0.691 54.105 54.840 -0.073 0.000 0.836 13 L CB 1.668 43.692 42.059 -0.059 0.000 1.255 13 L HN 0.774 nan 8.230 nan 0.000 0.404 14 R N 5.658 126.134 120.500 -0.040 0.000 2.532 14 R HA 0.476 4.815 4.340 -0.001 0.000 0.297 14 R C -0.070 176.278 176.300 0.081 0.000 0.984 14 R CA -0.665 55.411 56.100 -0.040 0.000 0.884 14 R CB 1.835 31.984 30.300 -0.250 0.000 1.182 14 R HN 0.730 nan 8.270 nan 0.000 0.442 15 L N 1.408 122.665 121.223 0.056 0.000 2.592 15 L HA 0.201 4.540 4.340 -0.001 0.000 0.227 15 L C 0.457 177.377 176.870 0.084 0.000 1.127 15 L CA 0.380 55.260 54.840 0.066 0.000 0.884 15 L CB -0.157 41.924 42.059 0.036 0.000 1.065 15 L HN 0.317 nan 8.230 nan 0.000 0.457 16 K N 0.738 121.208 120.400 0.117 0.000 2.318 16 K HA 0.461 4.780 4.320 -0.001 0.000 0.249 16 K C -0.256 176.467 176.600 0.205 0.000 0.942 16 K CA -0.605 55.755 56.287 0.121 0.000 0.808 16 K CB 1.588 34.143 32.500 0.092 0.000 1.189 16 K HN -0.127 nan 8.250 nan 0.000 0.428 17 I N 5.010 125.669 120.570 0.149 0.000 2.845 17 I HA -0.037 4.132 4.170 -0.001 0.000 0.296 17 I C -0.118 176.158 176.117 0.265 0.000 1.216 17 I CA 0.590 61.981 61.300 0.151 0.000 1.438 17 I CB -0.167 37.863 38.000 0.050 0.000 1.342 17 I HN 0.668 nan 8.210 nan 0.000 0.577 18 Y N 4.141 124.547 120.300 0.176 0.000 2.677 18 Y HA 0.629 5.179 4.550 -0.002 0.000 0.334 18 Y C -1.279 174.722 175.900 0.169 0.000 1.154 18 Y CA -1.552 56.641 58.100 0.155 0.000 1.070 18 Y CB 1.017 39.531 38.460 0.089 0.000 1.294 18 Y HN 0.272 nan 8.280 nan 0.000 0.475 19 K N 2.247 122.739 120.400 0.153 0.000 2.159 19 K HA 0.220 4.539 4.320 -0.001 0.000 0.266 19 K C -0.893 175.758 176.600 0.084 0.000 0.975 19 K CA -0.866 55.391 56.287 -0.049 0.000 0.865 19 K CB 1.195 33.621 32.500 -0.124 0.000 1.087 19 K HN 0.835 nan 8.250 nan 0.000 0.446 20 D N 0.679 121.055 120.400 -0.040 0.000 2.414 20 D HA -0.064 4.576 4.640 -0.001 0.000 0.259 20 D C 1.137 177.454 176.300 0.029 0.000 1.269 20 D CA -0.158 53.891 54.000 0.082 0.000 1.028 20 D CB 0.213 41.043 40.800 0.051 0.000 1.093 20 D HN 0.570 nan 8.370 nan 0.000 0.545 21 T N -2.620 111.961 114.554 0.045 0.000 2.881 21 T HA -0.149 4.200 4.350 -0.001 0.000 0.270 21 T C 1.145 175.792 174.700 -0.088 0.000 1.068 21 T CA 0.980 63.078 62.100 -0.003 0.000 1.131 21 T CB -0.274 68.606 68.868 0.021 0.000 0.871 21 T HN 0.419 nan 8.240 nan 0.000 0.479 22 E N 1.028 121.127 120.200 -0.169 0.000 2.489 22 E HA 0.218 4.567 4.350 -0.001 0.000 0.193 22 E C 1.636 177.886 176.600 -0.583 0.000 1.057 22 E CA 0.589 56.765 56.400 -0.374 0.000 0.866 22 E CB -0.013 29.377 29.700 -0.516 0.000 0.916 22 E HN 0.786 nan 8.360 nan 0.000 0.500 23 G N 0.996 109.548 108.800 -0.412 0.000 2.141 23 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.231 23 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.231 23 G C -0.075 174.590 174.900 -0.391 0.000 0.984 23 G CA -0.048 44.831 45.100 -0.370 0.000 0.660 23 G HN 0.290 nan 8.290 nan 0.000 0.525 24 Y N -0.621 119.560 120.300 -0.197 0.000 2.320 24 Y HA 0.568 5.117 4.550 -0.002 0.000 0.324 24 Y C 0.941 176.688 175.900 -0.256 0.000 1.190 24 Y CA -1.393 56.568 58.100 -0.232 0.000 1.215 24 Y CB 0.820 39.211 38.460 -0.116 0.000 1.221 24 Y HN 0.147 nan 8.280 nan 0.000 0.486 25 Y N 1.894 122.236 120.300 0.070 0.000 2.605 25 Y HA 0.129 4.678 4.550 -0.002 0.000 0.336 25 Y C 0.392 176.200 175.900 -0.154 0.000 1.111 25 Y CA 0.213 58.273 58.100 -0.067 0.000 1.422 25 Y CB 0.343 38.789 38.460 -0.024 0.000 1.193 25 Y HN 0.554 nan 8.280 nan 0.000 0.526 26 T N 4.748 119.185 114.554 -0.195 0.000 2.865 26 T HA 0.691 5.041 4.350 -0.001 0.000 0.294 26 T C -1.220 173.276 174.700 -0.341 0.000 1.119 26 T CA -0.754 61.144 62.100 -0.338 0.000 1.007 26 T CB 2.231 70.736 68.868 -0.605 0.000 1.225 26 T HN 0.522 nan 8.240 nan 0.000 0.515 27 I N -0.665 119.890 120.570 -0.026 0.000 3.093 27 I HA 0.558 4.727 4.170 -0.001 0.000 0.308 27 I C 0.580 176.873 176.117 0.292 0.000 1.303 27 I CA 0.297 61.716 61.300 0.198 0.000 0.975 27 I CB 1.597 39.682 38.000 0.142 0.000 1.286 27 I HN 0.917 nan 8.210 nan 0.000 0.459 28 G N 4.359 113.319 108.800 0.266 0.000 2.561 28 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.289 28 G C -0.118 174.869 174.900 0.144 0.000 1.169 28 G CA 0.424 45.623 45.100 0.164 0.000 0.980 28 G HN 0.736 nan 8.290 nan 0.000 0.550 29 I N 2.646 123.251 120.570 0.058 0.000 2.318 29 I HA 0.488 4.657 4.170 -0.001 0.000 0.285 29 I C 1.396 177.607 176.117 0.158 0.000 1.127 29 I CA 0.895 62.139 61.300 -0.094 0.000 1.243 29 I CB 0.350 37.929 38.000 -0.703 0.000 1.498 29 I HN 1.773 nan 8.210 nan 0.000 0.535 30 G N 2.820 111.788 108.800 0.281 0.000 2.225 30 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.267 30 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.267 30 G C 0.211 175.251 174.900 0.233 0.000 1.024 30 G CA 0.081 45.390 45.100 0.347 0.000 0.784 30 G HN 0.743 nan 8.290 nan 0.000 0.507 31 H N -0.316 118.835 119.070 0.135 0.000 3.004 31 H HA 0.509 5.064 4.556 -0.001 0.000 0.267 31 H C 0.744 176.066 175.328 -0.010 0.000 1.165 31 H CA -0.819 55.258 56.048 0.048 0.000 1.450 31 H CB 0.298 30.109 29.762 0.082 0.000 1.488 31 H HN 0.357 nan 8.280 nan 0.000 0.478 32 L N 5.559 126.544 121.223 -0.396 0.000 2.499 32 L HA 0.023 4.362 4.340 -0.001 0.000 0.273 32 L C -0.094 176.603 176.870 -0.288 0.000 1.195 32 L CA 0.544 55.220 54.840 -0.273 0.000 0.882 32 L CB 0.256 42.168 42.059 -0.244 0.000 1.133 32 L HN 0.859 nan 8.230 nan 0.000 0.483 33 L N 2.999 124.169 121.223 -0.087 0.000 2.200 33 L HA 0.247 4.586 4.340 -0.001 0.000 0.200 33 L C 0.808 177.654 176.870 -0.041 0.000 1.072 33 L CA 0.761 55.595 54.840 -0.010 0.000 0.787 33 L CB -0.055 42.038 42.059 0.057 0.000 0.957 33 L HN 0.795 nan 8.230 nan 0.000 0.459 34 T N -1.776 112.756 114.554 -0.036 0.000 2.886 34 T HA 0.203 4.552 4.350 -0.001 0.000 0.330 34 T C -0.411 174.203 174.700 -0.143 0.000 1.488 34 T CA -0.651 61.408 62.100 -0.069 0.000 1.054 34 T CB 1.529 70.398 68.868 0.002 0.000 1.348 34 T HN -0.004 nan 8.240 nan 0.000 0.489 35 K N 1.223 121.445 120.400 -0.297 0.000 2.404 35 K HA 0.177 4.497 4.320 -0.001 0.000 0.194 35 K C 0.943 177.464 176.600 -0.130 0.000 1.023 35 K CA -0.060 55.880 56.287 -0.579 0.000 1.094 35 K CB 0.338 32.371 32.500 -0.778 0.000 0.841 35 K HN 0.510 nan 8.250 nan 0.000 0.523 36 S N 1.875 117.569 115.700 -0.010 0.000 2.564 36 S HA 0.113 4.582 4.470 -0.001 0.000 0.278 36 S C -1.776 172.942 174.600 0.197 0.000 1.333 36 S CA -1.297 56.950 58.200 0.077 0.000 1.048 36 S CB 0.824 64.055 63.200 0.052 0.000 0.900 36 S HN -0.086 nan 8.310 nan 0.000 0.505 37 P HA 0.076 nan 4.420 nan 0.000 0.233 37 P C 0.155 177.644 177.300 0.314 0.000 1.167 37 P CA 0.345 63.569 63.100 0.207 0.000 0.770 37 P CB -0.025 31.746 31.700 0.117 0.000 0.837 38 S N 0.339 116.169 115.700 0.216 0.000 2.465 38 S HA 0.179 4.648 4.470 -0.001 0.000 0.279 38 S C 1.034 175.614 174.600 -0.034 0.000 1.201 38 S CA -0.710 57.557 58.200 0.113 0.000 1.053 38 S CB 0.061 63.288 63.200 0.043 0.000 0.953 38 S HN -0.109 nan 8.310 nan 0.000 0.488 39 L N 6.040 127.168 121.223 -0.158 0.000 2.191 39 L HA 0.016 4.356 4.340 -0.001 0.000 0.212 39 L C 1.791 178.477 176.870 -0.307 0.000 1.103 39 L CA 1.761 56.284 54.840 -0.528 0.000 0.769 39 L CB -0.605 41.273 42.059 -0.302 0.000 0.908 39 L HN 0.649 nan 8.230 nan 0.000 0.438 40 N N 0.211 118.822 118.700 -0.149 0.000 2.171 40 N HA -0.068 4.671 4.740 -0.001 0.000 0.184 40 N C 1.860 177.317 175.510 -0.090 0.000 1.021 40 N CA 1.455 54.447 53.050 -0.096 0.000 0.854 40 N CB -0.311 38.147 38.487 -0.049 0.000 0.994 40 N HN 0.512 nan 8.380 nan 0.000 0.426 41 A N 1.034 123.811 122.820 -0.073 0.000 1.940 41 A HA -0.018 4.302 4.320 -0.001 0.000 0.219 41 A C 2.335 179.876 177.584 -0.071 0.000 1.176 41 A CA 1.908 53.916 52.037 -0.048 0.000 0.631 41 A CB -0.655 18.338 19.000 -0.012 0.000 0.814 41 A HN 0.328 nan 8.150 nan 0.000 0.446 42 A N -0.250 122.481 122.820 -0.149 0.000 1.898 42 A HA -0.115 4.204 4.320 -0.001 0.000 0.216 42 A C 2.079 179.586 177.584 -0.128 0.000 1.181 42 A CA 1.784 53.718 52.037 -0.172 0.000 0.620 42 A CB -0.376 18.366 19.000 -0.430 0.000 0.819 42 A HN 0.510 nan 8.150 nan 0.000 0.442 43 K N -0.285 120.029 120.400 -0.144 0.000 2.211 43 K HA -0.076 4.243 4.320 -0.001 0.000 0.203 43 K C 2.357 178.926 176.600 -0.051 0.000 1.050 43 K CA 1.237 57.471 56.287 -0.089 0.000 0.945 43 K CB -0.127 32.321 32.500 -0.086 0.000 0.732 43 K HN 0.460 nan 8.250 nan 0.000 0.451 44 S N 0.673 116.344 115.700 -0.048 0.000 2.371 44 S HA -0.109 4.361 4.470 -0.001 0.000 0.224 44 S C 1.788 176.378 174.600 -0.016 0.000 1.029 44 S CA 0.954 59.138 58.200 -0.028 0.000 0.978 44 S CB -0.031 63.153 63.200 -0.027 0.000 0.833 44 S HN 0.169 nan 8.310 nan 0.000 0.466 45 E N 1.039 121.231 120.200 -0.015 0.000 2.072 45 E HA -0.086 4.263 4.350 -0.001 0.000 0.191 45 E C 2.085 178.696 176.600 0.017 0.000 0.985 45 E CA 0.847 57.250 56.400 0.005 0.000 0.801 45 E CB -0.651 29.055 29.700 0.010 0.000 0.750 45 E HN 0.495 nan 8.360 nan 0.000 0.452 46 L N 1.878 123.106 121.223 0.008 0.000 2.012 46 L HA -0.191 4.148 4.340 -0.001 0.000 0.210 46 L C 1.570 178.439 176.870 -0.002 0.000 1.073 46 L CA 2.003 56.849 54.840 0.010 0.000 0.748 46 L CB -0.525 41.535 42.059 0.002 0.000 0.891 46 L HN -0.085 nan 8.230 nan 0.000 0.431 47 D N -0.372 120.023 120.400 -0.007 0.000 2.144 47 D HA -0.227 4.413 4.640 -0.001 0.000 0.199 47 D C 2.138 178.434 176.300 -0.005 0.000 0.984 47 D CA 1.460 55.456 54.000 -0.008 0.000 0.834 47 D CB -0.103 40.691 40.800 -0.010 0.000 0.955 47 D HN 0.463 nan 8.370 nan 0.000 0.465 48 K N 0.596 120.995 120.400 -0.002 0.000 2.097 48 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 48 K C 1.938 178.539 176.600 0.003 0.000 1.050 48 K CA 1.245 57.533 56.287 0.002 0.000 0.938 48 K CB -0.005 32.498 32.500 0.004 0.000 0.718 48 K HN 0.019 nan 8.250 nan 0.000 0.442 49 A N 0.938 123.761 122.820 0.004 0.000 1.969 49 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 49 A C 1.910 179.477 177.584 -0.028 0.000 1.169 49 A CA 1.027 53.059 52.037 -0.008 0.000 0.635 49 A CB -0.212 18.781 19.000 -0.011 0.000 0.810 49 A HN 0.311 nan 8.150 nan 0.000 0.445 50 I N -1.775 118.780 120.570 -0.024 0.000 3.265 50 I HA 0.147 4.316 4.170 -0.001 0.000 0.282 50 I C 1.760 177.871 176.117 -0.011 0.000 1.207 50 I CA 1.318 62.605 61.300 -0.022 0.000 1.449 50 I CB -1.218 36.771 38.000 -0.019 0.000 1.121 50 I HN 0.505 nan 8.210 nan 0.000 0.442 51 G N 2.790 111.586 108.800 -0.008 0.000 2.132 51 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.228 51 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.228 51 G C 0.382 175.280 174.900 -0.004 0.000 1.000 51 G CA 0.468 45.565 45.100 -0.005 0.000 0.693 51 G HN 0.589 nan 8.290 nan 0.000 0.515 52 R N -1.840 118.657 120.500 -0.005 0.000 2.752 52 R HA 0.571 4.910 4.340 -0.001 0.000 0.271 52 R C -1.293 175.004 176.300 -0.005 0.000 1.026 52 R CA -0.992 55.105 56.100 -0.004 0.000 0.901 52 R CB 0.299 30.598 30.300 -0.003 0.000 1.243 52 R HN -0.006 nan 8.270 nan 0.000 0.463 53 N N 0.105 118.802 118.700 -0.005 0.000 2.415 53 N HA 0.222 4.961 4.740 -0.001 0.000 0.246 53 N C -0.287 175.221 175.510 -0.005 0.000 1.078 53 N CA -0.325 52.721 53.050 -0.006 0.000 0.942 53 N CB 0.843 39.327 38.487 -0.005 0.000 1.140 53 N HN 0.536 nan 8.380 nan 0.000 0.501 54 C N 1.372 120.669 119.300 -0.006 0.000 2.674 54 C HA 0.253 4.712 4.460 -0.001 0.000 0.276 54 C C 1.080 176.069 174.990 -0.002 0.000 1.300 54 C CA -0.392 58.624 59.018 -0.002 0.000 1.732 54 C CB -1.451 26.288 27.740 -0.001 0.000 2.076 54 C HN 0.935 nan 8.230 nan 0.000 0.548 55 N N 0.237 118.933 118.700 -0.008 0.000 2.740 55 N HA -0.138 4.601 4.740 -0.001 0.000 0.248 55 N C 0.757 176.263 175.510 -0.007 0.000 1.062 55 N CA 1.396 54.441 53.050 -0.009 0.000 0.704 55 N CB -1.329 37.156 38.487 -0.004 0.000 0.968 55 N HN 0.910 nan 8.380 nan 0.000 0.547 56 G N -2.695 106.099 108.800 -0.010 0.000 2.168 56 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.263 56 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.263 56 G C -0.044 174.868 174.900 0.020 0.000 0.977 56 G CA 0.538 45.636 45.100 -0.004 0.000 0.659 56 G HN 0.957 nan 8.290 nan 0.000 0.533 57 V N 1.473 121.398 119.914 0.018 0.000 2.709 57 V HA 0.790 4.909 4.120 -0.001 0.000 0.308 57 V C 0.377 176.485 176.094 0.023 0.000 1.062 57 V CA -0.400 61.916 62.300 0.027 0.000 0.901 57 V CB 2.007 33.844 31.823 0.022 0.000 1.003 57 V HN 0.754 nan 8.190 nan 0.000 0.425 58 I N 0.822 121.410 120.570 0.030 0.000 3.108 58 I HA 0.885 5.054 4.170 -0.001 0.000 0.312 58 I C 0.196 176.327 176.117 0.023 0.000 1.095 58 I CA -0.594 60.720 61.300 0.023 0.000 1.000 58 I CB 2.560 40.574 38.000 0.023 0.000 1.229 58 I HN 0.669 nan 8.210 nan 0.000 0.454 59 T N -0.650 113.915 114.554 0.018 0.000 2.881 59 T HA 0.313 4.662 4.350 -0.001 0.000 0.278 59 T C 0.785 175.497 174.700 0.021 0.000 0.982 59 T CA -0.424 61.686 62.100 0.016 0.000 0.989 59 T CB 1.729 70.604 68.868 0.011 0.000 1.058 59 T HN 0.894 nan 8.240 nan 0.000 0.529 60 K N 0.427 120.838 120.400 0.018 0.000 2.032 60 K HA -0.194 4.125 4.320 -0.001 0.000 0.209 60 K C 1.685 178.302 176.600 0.029 0.000 1.048 60 K CA 2.207 58.507 56.287 0.022 0.000 0.927 60 K CB -0.488 32.021 32.500 0.015 0.000 0.712 60 K HN 0.727 nan 8.250 nan 0.000 0.441 61 D N 0.182 120.595 120.400 0.022 0.000 2.116 61 D HA -0.168 4.471 4.640 -0.001 0.000 0.193 61 D C 1.690 178.008 176.300 0.030 0.000 0.998 61 D CA 1.625 55.638 54.000 0.022 0.000 0.836 61 D CB 0.081 40.888 40.800 0.012 0.000 0.951 61 D HN 0.339 nan 8.370 nan 0.000 0.449 62 E N 0.041 120.255 120.200 0.024 0.000 2.110 62 E HA -0.144 4.206 4.350 -0.001 0.000 0.193 62 E C 2.122 178.741 176.600 0.031 0.000 0.988 62 E CA 0.884 57.295 56.400 0.019 0.000 0.804 62 E CB -0.093 29.612 29.700 0.009 0.000 0.745 62 E HN 0.265 nan 8.360 nan 0.000 0.458 63 A N 1.304 124.151 122.820 0.045 0.000 1.902 63 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 63 A C 1.915 179.576 177.584 0.128 0.000 1.181 63 A CA 1.502 53.579 52.037 0.067 0.000 0.623 63 A CB -0.354 18.679 19.000 0.055 0.000 0.818 63 A HN 0.144 nan 8.150 nan 0.000 0.443 64 E N -0.656 119.622 120.200 0.130 0.000 2.152 64 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 64 E C 2.050 178.767 176.600 0.195 0.000 0.983 64 E CA 1.236 57.761 56.400 0.208 0.000 0.818 64 E CB -0.056 29.724 29.700 0.135 0.000 0.758 64 E HN 0.684 nan 8.360 nan 0.000 0.467 65 K N 1.003 121.470 120.400 0.112 0.000 2.025 65 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 65 K C 2.028 178.696 176.600 0.114 0.000 1.049 65 K CA 0.938 57.276 56.287 0.085 0.000 0.933 65 K CB -0.062 32.462 32.500 0.040 0.000 0.714 65 K HN 0.068 nan 8.250 nan 0.000 0.438 66 L N 0.338 121.616 121.223 0.093 0.000 2.079 66 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 66 L C 2.434 179.475 176.870 0.285 0.000 1.081 66 L CA 1.509 56.387 54.840 0.064 0.000 0.752 66 L CB -0.465 41.527 42.059 -0.111 0.000 0.896 66 L HN 0.296 nan 8.230 nan 0.000 0.433 67 F N 0.915 120.970 119.950 0.174 0.000 2.146 67 F HA -0.251 4.275 4.527 -0.001 0.000 0.298 67 F C 2.239 178.239 175.800 0.334 0.000 1.096 67 F CA 1.591 59.763 58.000 0.288 0.000 1.275 67 F CB -0.046 39.110 39.000 0.260 0.000 1.008 67 F HN 0.150 nan 8.300 nan 0.000 0.480 68 N N -0.076 118.798 118.700 0.290 0.000 2.104 68 N HA -0.251 4.488 4.740 -0.001 0.000 0.190 68 N C 1.642 177.255 175.510 0.171 0.000 1.024 68 N CA 1.654 54.822 53.050 0.198 0.000 0.853 68 N CB -0.170 38.370 38.487 0.087 0.000 1.008 68 N HN 0.466 nan 8.380 nan 0.000 0.424 69 Q N 0.398 120.297 119.800 0.164 0.000 2.084 69 Q HA -0.142 4.197 4.340 -0.001 0.000 0.202 69 Q C 1.056 177.149 176.000 0.155 0.000 0.978 69 Q CA 1.102 56.984 55.803 0.133 0.000 0.844 69 Q CB 0.043 28.845 28.738 0.107 0.000 0.898 69 Q HN 0.394 nan 8.270 nan 0.000 0.426 70 D N 0.038 120.585 120.400 0.246 0.000 2.144 70 D HA -0.103 4.536 4.640 -0.001 0.000 0.200 70 D C 1.979 178.436 176.300 0.262 0.000 0.978 70 D CA 0.824 54.982 54.000 0.263 0.000 0.833 70 D CB -0.078 40.947 40.800 0.376 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.470 71 V N 0.914 120.951 119.914 0.204 0.000 2.307 71 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 71 V C 2.115 178.209 176.094 0.001 0.000 1.045 71 V CA 1.771 64.068 62.300 -0.005 0.000 1.024 71 V CB -0.460 31.047 31.823 -0.527 0.000 0.651 71 V HN 0.085 nan 8.190 nan 0.000 0.449 72 D N 0.388 120.811 120.400 0.039 0.000 2.104 72 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 72 D C 2.111 178.423 176.300 0.021 0.000 0.994 72 D CA 1.717 55.738 54.000 0.036 0.000 0.830 72 D CB -0.173 40.661 40.800 0.058 0.000 0.959 72 D HN 0.369 nan 8.370 nan 0.000 0.452 73 A N 0.255 123.098 122.820 0.038 0.000 1.933 73 A HA 0.046 4.366 4.320 -0.001 0.000 0.218 73 A C 2.329 179.914 177.584 0.001 0.000 1.175 73 A CA 2.075 54.123 52.037 0.018 0.000 0.628 73 A CB -1.005 18.012 19.000 0.027 0.000 0.814 73 A HN 0.341 nan 8.150 nan 0.000 0.444 74 A N -0.431 122.405 122.820 0.027 0.000 1.858 74 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 74 A C 2.237 179.801 177.584 -0.035 0.000 1.190 74 A CA 1.856 53.907 52.037 0.023 0.000 0.617 74 A CB -1.068 18.001 19.000 0.116 0.000 0.827 74 A HN 0.398 nan 8.150 nan 0.000 0.443 75 V N 0.101 119.984 119.914 -0.052 0.000 2.287 75 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 75 V C 2.663 178.663 176.094 -0.158 0.000 1.053 75 V CA 2.398 64.620 62.300 -0.131 0.000 1.027 75 V CB -0.872 30.896 31.823 -0.092 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N 0.018 120.466 120.500 -0.088 0.000 2.096 76 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 76 R C 2.461 178.714 176.300 -0.078 0.000 1.127 76 R CA 1.432 57.488 56.100 -0.074 0.000 0.968 76 R CB -0.809 29.468 30.300 -0.038 0.000 0.861 76 R HN 0.613 nan 8.270 nan 0.000 0.440 77 G N 1.021 109.779 108.800 -0.069 0.000 2.418 77 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.217 77 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.217 77 G C 1.437 176.287 174.900 -0.083 0.000 1.158 77 G CA 0.473 45.536 45.100 -0.062 0.000 0.771 77 G HN 0.163 nan 8.290 nan 0.000 0.545 78 I N 0.386 120.880 120.570 -0.127 0.000 2.226 78 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 78 I C 2.570 178.587 176.117 -0.166 0.000 1.100 78 I CA 0.697 61.903 61.300 -0.156 0.000 1.374 78 I CB -0.107 37.725 38.000 -0.281 0.000 1.057 78 I HN 0.121 nan 8.210 nan 0.000 0.413 79 L N -0.103 120.999 121.223 -0.202 0.000 2.275 79 L HA -0.131 4.208 4.340 -0.001 0.000 0.215 79 L C 2.407 179.231 176.870 -0.076 0.000 1.119 79 L CA 1.048 55.797 54.840 -0.151 0.000 0.790 79 L CB -0.451 41.517 42.059 -0.151 0.000 0.919 79 L HN 0.165 nan 8.230 nan 0.000 0.443 80 R N -0.678 119.783 120.500 -0.065 0.000 2.280 80 R HA 0.057 4.396 4.340 -0.001 0.000 0.195 80 R C 0.670 176.952 176.300 -0.031 0.000 0.935 80 R CA -0.134 55.942 56.100 -0.040 0.000 1.033 80 R CB 0.086 30.365 30.300 -0.035 0.000 0.964 80 R HN 0.217 nan 8.270 nan 0.000 0.489 81 N N 0.568 119.246 118.700 -0.036 0.000 2.434 81 N HA 0.080 4.819 4.740 -0.001 0.000 0.272 81 N C 0.349 175.853 175.510 -0.011 0.000 1.040 81 N CA 0.089 53.126 53.050 -0.022 0.000 0.956 81 N CB 1.771 40.243 38.487 -0.025 0.000 1.108 81 N HN 0.024 nan 8.380 nan 0.000 0.481 82 A N 4.135 126.953 122.820 -0.004 0.000 2.067 82 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 82 A C 1.882 179.471 177.584 0.008 0.000 1.158 82 A CA 1.328 53.366 52.037 0.002 0.000 0.661 82 A CB 0.028 19.029 19.000 0.002 0.000 0.801 82 A HN 0.714 nan 8.150 nan 0.000 0.452 83 K N -0.700 119.705 120.400 0.009 0.000 2.211 83 K HA 0.284 4.603 4.320 -0.001 0.000 0.201 83 K C 1.640 178.254 176.600 0.023 0.000 1.052 83 K CA 0.488 56.784 56.287 0.015 0.000 0.973 83 K CB -0.083 32.426 32.500 0.015 0.000 0.766 83 K HN 0.450 nan 8.250 nan 0.000 0.466 84 L N 0.390 121.625 121.223 0.020 0.000 2.127 84 L HA 0.004 4.343 4.340 -0.001 0.000 0.203 84 L C 2.359 179.267 176.870 0.064 0.000 1.080 84 L CA 0.838 55.699 54.840 0.035 0.000 0.768 84 L CB -0.333 41.731 42.059 0.009 0.000 0.924 84 L HN 0.095 nan 8.230 nan 0.000 0.444 85 K N 0.664 121.085 120.400 0.035 0.000 2.059 85 K HA -0.200 4.119 4.320 -0.001 0.000 0.212 85 K C -0.539 176.126 176.600 0.108 0.000 1.050 85 K CA 1.950 58.268 56.287 0.052 0.000 0.927 85 K CB -0.820 31.689 32.500 0.014 0.000 0.714 85 K HN 0.179 nan 8.250 nan 0.000 0.447 86 P HA -0.109 nan 4.420 nan 0.000 0.217 86 P C 1.483 178.837 177.300 0.090 0.000 1.150 86 P CA 0.994 64.137 63.100 0.072 0.000 0.832 86 P CB -0.014 31.712 31.700 0.043 0.000 0.787 87 V N -1.056 118.918 119.914 0.099 0.000 2.307 87 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 87 V C 2.472 178.660 176.094 0.157 0.000 1.045 87 V CA 1.712 64.077 62.300 0.107 0.000 1.024 87 V CB -1.615 30.263 31.823 0.092 0.000 0.651 87 V HN -0.011 nan 8.190 nan 0.000 0.449 88 Y N 1.582 121.914 120.300 0.053 0.000 2.114 88 Y HA -0.295 4.254 4.550 -0.003 0.000 0.282 88 Y C 2.418 178.349 175.900 0.052 0.000 1.165 88 Y CA 2.200 60.334 58.100 0.057 0.000 1.148 88 Y CB -0.299 38.184 38.460 0.039 0.000 0.972 88 Y HN 0.300 nan 8.280 nan 0.000 0.504 89 D N -0.804 119.735 120.400 0.233 0.000 2.218 89 D HA -0.159 4.480 4.640 -0.001 0.000 0.204 89 D C 2.316 178.646 176.300 0.051 0.000 0.976 89 D CA 1.557 55.635 54.000 0.130 0.000 0.853 89 D CB -0.408 40.467 40.800 0.124 0.000 0.939 89 D HN 0.499 nan 8.370 nan 0.000 0.481 90 S N -0.688 115.047 115.700 0.058 0.000 2.527 90 S HA 0.045 4.515 4.470 -0.001 0.000 0.222 90 S C 1.001 175.638 174.600 0.061 0.000 0.985 90 S CA -0.177 58.055 58.200 0.055 0.000 0.921 90 S CB -0.063 63.173 63.200 0.061 0.000 0.772 90 S HN 0.082 nan 8.310 nan 0.000 0.529 91 L N 2.482 123.714 121.223 0.016 0.000 2.421 91 L HA 0.431 4.770 4.340 -0.001 0.000 0.263 91 L C 0.306 177.133 176.870 -0.072 0.000 1.122 91 L CA -0.940 53.906 54.840 0.010 0.000 0.804 91 L CB 0.610 42.653 42.059 -0.026 0.000 1.150 91 L HN 0.324 nan 8.230 nan 0.000 0.457 92 D N 0.414 120.773 120.400 -0.068 0.000 2.398 92 D HA 0.268 4.908 4.640 -0.001 0.000 0.247 92 D C 0.903 177.102 176.300 -0.169 0.000 1.227 92 D CA -0.055 53.882 54.000 -0.106 0.000 0.980 92 D CB 0.896 41.631 40.800 -0.108 0.000 1.106 92 D HN 0.536 nan 8.370 nan 0.000 0.493 93 A N 0.176 122.911 122.820 -0.140 0.000 1.883 93 A HA -0.149 4.170 4.320 -0.001 0.000 0.217 93 A C 2.195 179.666 177.584 -0.188 0.000 1.186 93 A CA 1.731 53.690 52.037 -0.129 0.000 0.624 93 A CB -1.151 17.824 19.000 -0.042 0.000 0.822 93 A HN 0.436 nan 8.150 nan 0.000 0.444 94 V N -0.049 119.686 119.914 -0.298 0.000 2.307 94 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 94 V C 2.604 178.371 176.094 -0.544 0.000 1.045 94 V CA 2.203 64.152 62.300 -0.585 0.000 1.024 94 V CB -0.844 30.468 31.823 -0.852 0.000 0.651 94 V HN 0.522 nan 8.190 nan 0.000 0.449 95 R N -0.332 119.920 120.500 -0.415 0.000 2.120 95 R HA -0.093 4.246 4.340 -0.001 0.000 0.234 95 R C 2.520 178.689 176.300 -0.218 0.000 1.123 95 R CA 1.114 57.021 56.100 -0.322 0.000 0.975 95 R CB -0.328 29.874 30.300 -0.163 0.000 0.866 95 R HN 0.475 nan 8.270 nan 0.000 0.446 96 R N -0.008 120.350 120.500 -0.237 0.000 2.091 96 R HA -0.134 4.206 4.340 -0.001 0.000 0.238 96 R C 2.400 178.640 176.300 -0.099 0.000 1.136 96 R CA 1.595 57.542 56.100 -0.256 0.000 0.959 96 R CB -0.448 29.563 30.300 -0.482 0.000 0.856 96 R HN 0.259 nan 8.270 nan 0.000 0.437 97 C N -0.038 119.173 119.300 -0.149 0.000 2.413 97 C HA -0.117 4.342 4.460 -0.001 0.000 0.277 97 C C 2.911 177.802 174.990 -0.166 0.000 1.265 97 C CA 0.803 59.765 59.018 -0.092 0.000 1.752 97 C CB -0.994 26.750 27.740 0.007 0.000 1.998 97 C HN 0.607 nan 8.230 nan 0.000 0.489 98 A N -0.081 122.513 122.820 -0.377 0.000 1.902 98 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 98 A C 2.037 179.437 177.584 -0.307 0.000 1.181 98 A CA 1.694 53.382 52.037 -0.581 0.000 0.623 98 A CB -0.633 17.501 19.000 -1.444 0.000 0.818 98 A HN 0.498 nan 8.150 nan 0.000 0.443 99 L N -0.075 121.117 121.223 -0.052 0.000 2.093 99 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 99 L C 2.223 179.163 176.870 0.117 0.000 1.085 99 L CA 1.560 56.533 54.840 0.222 0.000 0.755 99 L CB -0.368 41.889 42.059 0.329 0.000 0.904 99 L HN 0.441 nan 8.230 nan 0.000 0.435 100 I N -0.450 120.181 120.570 0.102 0.000 2.226 100 I HA -0.343 3.826 4.170 -0.001 0.000 0.245 100 I C 2.255 178.414 176.117 0.070 0.000 1.100 100 I CA 1.741 63.090 61.300 0.082 0.000 1.374 100 I CB -0.508 37.527 38.000 0.059 0.000 1.057 100 I HN 0.445 nan 8.210 nan 0.000 0.413 101 N N 0.892 119.610 118.700 0.029 0.000 2.043 101 N HA -0.217 4.523 4.740 -0.001 0.000 0.193 101 N C 2.049 177.634 175.510 0.124 0.000 1.037 101 N CA 1.561 54.647 53.050 0.060 0.000 0.851 101 N CB -0.039 38.473 38.487 0.041 0.000 1.027 101 N HN 0.161 nan 8.380 nan 0.000 0.422 102 M N -0.314 119.310 119.600 0.040 0.000 2.108 102 M HA -0.169 4.311 4.480 -0.001 0.000 0.261 102 M C 2.014 178.267 176.300 -0.079 0.000 1.066 102 M CA 1.159 56.392 55.300 -0.111 0.000 1.107 102 M CB -0.204 32.215 32.600 -0.301 0.000 1.356 102 M HN 0.098 nan 8.290 nan 0.000 0.406 103 V N -0.287 119.621 119.914 -0.011 0.000 2.427 103 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 103 V C 2.087 178.222 176.094 0.067 0.000 1.051 103 V CA 1.713 64.013 62.300 -0.000 0.000 1.048 103 V CB -0.773 31.055 31.823 0.009 0.000 0.666 103 V HN 0.376 nan 8.190 nan 0.000 0.456 104 F N 0.579 120.521 119.950 -0.014 0.000 2.171 104 F HA -0.204 4.321 4.527 -0.002 0.000 0.300 104 F C 2.514 178.336 175.800 0.037 0.000 1.090 104 F CA 2.267 60.281 58.000 0.023 0.000 1.293 104 F CB -0.104 38.928 39.000 0.053 0.000 1.013 104 F HN 0.112 nan 8.300 nan 0.000 0.486 105 Q N -0.029 119.937 119.800 0.277 0.000 2.062 105 Q HA -0.147 4.192 4.340 -0.001 0.000 0.196 105 Q C 2.009 178.051 176.000 0.071 0.000 0.967 105 Q CA 1.751 57.678 55.803 0.206 0.000 0.832 105 Q CB -0.046 28.849 28.738 0.261 0.000 0.899 105 Q HN 0.617 nan 8.270 nan 0.000 0.442 106 M N -2.092 117.509 119.600 0.002 0.000 2.313 106 M HA 0.361 4.840 4.480 -0.001 0.000 0.273 106 M C 0.328 176.602 176.300 -0.043 0.000 1.049 106 M CA 0.591 55.875 55.300 -0.026 0.000 1.004 106 M CB 1.208 33.764 32.600 -0.074 0.000 1.461 106 M HN 0.104 nan 8.290 nan 0.000 0.514 107 G N 1.996 110.761 108.800 -0.059 0.000 2.757 107 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.686 107 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.686 107 G C -0.048 174.820 174.900 -0.054 0.000 1.452 107 G CA 0.143 45.207 45.100 -0.060 0.000 0.922 107 G HN 0.606 nan 8.290 nan 0.000 0.588 108 E N -0.258 119.914 120.200 -0.046 0.000 2.065 108 E HA -0.208 4.141 4.350 -0.001 0.000 0.201 108 E C 2.682 179.267 176.600 -0.024 0.000 1.016 108 E CA 2.318 58.695 56.400 -0.038 0.000 0.818 108 E CB -0.172 29.508 29.700 -0.034 0.000 0.749 108 E HN 0.670 nan 8.360 nan 0.000 0.453 109 T N -0.442 114.103 114.554 -0.015 0.000 2.708 109 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 109 T C 1.717 176.433 174.700 0.026 0.000 1.037 109 T CA 1.211 63.313 62.100 0.004 0.000 1.146 109 T CB -0.646 68.223 68.868 0.002 0.000 0.865 109 T HN 0.400 nan 8.240 nan 0.000 0.435 110 G N 1.033 109.845 108.800 0.021 0.000 2.421 110 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 110 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 110 G C 1.702 176.649 174.900 0.079 0.000 1.171 110 G CA 0.943 46.083 45.100 0.066 0.000 0.775 110 G HN 0.446 nan 8.290 nan 0.000 0.543 111 V N 1.530 121.400 119.914 -0.073 0.000 2.358 111 V HA -0.070 4.050 4.120 -0.001 0.000 0.246 111 V C 3.288 179.383 176.094 0.001 0.000 1.047 111 V CA 1.773 63.957 62.300 -0.194 0.000 1.035 111 V CB -0.797 30.880 31.823 -0.243 0.000 0.658 111 V HN 0.459 nan 8.190 nan 0.000 0.452 112 A N 0.683 123.519 122.820 0.026 0.000 2.076 112 A HA -0.077 4.242 4.320 -0.001 0.000 0.220 112 A C 2.275 179.916 177.584 0.095 0.000 1.160 112 A CA 1.629 53.695 52.037 0.049 0.000 0.653 112 A CB -0.914 18.100 19.000 0.024 0.000 0.801 112 A HN 0.557 nan 8.150 nan 0.000 0.455 113 G N -1.785 107.107 108.800 0.153 0.000 2.598 113 G HA2 0.027 3.986 3.960 -0.001 0.000 0.215 113 G HA3 0.027 3.986 3.960 -0.001 0.000 0.215 113 G C 0.615 175.612 174.900 0.162 0.000 1.131 113 G CA 0.012 45.198 45.100 0.143 0.000 0.785 113 G HN 0.493 nan 8.290 nan 0.000 0.539 114 F N 2.121 122.049 119.950 -0.036 0.000 2.783 114 F HA 0.144 4.670 4.527 -0.003 0.000 0.338 114 F C 2.052 177.829 175.800 -0.039 0.000 1.178 114 F CA -0.592 57.385 58.000 -0.039 0.000 1.343 114 F CB -0.165 38.796 39.000 -0.066 0.000 1.496 114 F HN -0.040 nan 8.300 nan 0.000 0.583 115 T N -0.170 114.429 114.554 0.075 0.000 2.594 115 T HA -0.305 4.044 4.350 -0.001 0.000 0.266 115 T C 1.957 176.667 174.700 0.017 0.000 1.070 115 T CA 1.968 64.088 62.100 0.033 0.000 1.166 115 T CB -0.148 68.722 68.868 0.004 0.000 0.862 115 T HN 0.411 nan 8.240 nan 0.000 0.436 116 N N 0.866 119.565 118.700 -0.002 0.000 2.142 116 N HA -0.026 4.713 4.740 -0.001 0.000 0.186 116 N C 2.244 177.750 175.510 -0.006 0.000 1.023 116 N CA 1.153 54.195 53.050 -0.013 0.000 0.852 116 N CB -0.592 37.878 38.487 -0.028 0.000 0.998 116 N HN 0.306 nan 8.380 nan 0.000 0.424 117 S N 1.540 117.254 115.700 0.023 0.000 2.368 117 S HA 0.023 4.492 4.470 -0.001 0.000 0.225 117 S C 2.178 176.761 174.600 -0.029 0.000 1.030 117 S CA 0.598 58.809 58.200 0.019 0.000 0.999 117 S CB -0.291 62.970 63.200 0.101 0.000 0.844 117 S HN 0.243 nan 8.310 nan 0.000 0.459 118 L N 0.887 122.109 121.223 -0.003 0.000 2.042 118 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 118 L C 2.802 179.653 176.870 -0.031 0.000 1.076 118 L CA 1.289 56.116 54.840 -0.022 0.000 0.749 118 L CB -0.456 41.610 42.059 0.012 0.000 0.893 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 R N 0.107 120.590 120.500 -0.028 0.000 2.073 119 R HA -0.151 4.188 4.340 -0.001 0.000 0.234 119 R C 2.367 178.625 176.300 -0.071 0.000 1.134 119 R CA 1.550 57.625 56.100 -0.040 0.000 0.952 119 R CB -0.128 30.152 30.300 -0.034 0.000 0.850 119 R HN 0.301 nan 8.270 nan 0.000 0.433 120 M N 0.230 119.784 119.600 -0.077 0.000 2.175 120 M HA -0.159 4.320 4.480 -0.001 0.000 0.264 120 M C 2.189 178.390 176.300 -0.166 0.000 1.063 120 M CA 1.447 56.678 55.300 -0.115 0.000 1.119 120 M CB -0.151 32.398 32.600 -0.085 0.000 1.377 120 M HN 0.164 nan 8.290 nan 0.000 0.415 121 L N -0.380 120.775 121.223 -0.113 0.000 2.056 121 L HA -0.216 4.124 4.340 -0.001 0.000 0.207 121 L C 2.676 179.486 176.870 -0.101 0.000 1.078 121 L CA 1.331 56.135 54.840 -0.061 0.000 0.749 121 L CB -0.663 41.374 42.059 -0.038 0.000 0.901 121 L HN 0.390 nan 8.230 nan 0.000 0.433 122 Q N -0.100 119.657 119.800 -0.072 0.000 2.181 122 Q HA -0.253 4.086 4.340 -0.001 0.000 0.205 122 Q C 1.924 177.850 176.000 -0.124 0.000 0.980 122 Q CA 1.488 57.257 55.803 -0.056 0.000 0.862 122 Q CB 0.071 28.791 28.738 -0.029 0.000 0.905 122 Q HN 0.581 nan 8.270 nan 0.000 0.429 123 Q N -0.280 119.409 119.800 -0.184 0.000 2.444 123 Q HA 0.011 4.350 4.340 -0.001 0.000 0.206 123 Q C -0.383 175.380 176.000 -0.395 0.000 0.948 123 Q CA 0.134 55.802 55.803 -0.225 0.000 0.946 123 Q CB 0.422 29.050 28.738 -0.184 0.000 1.027 123 Q HN 0.171 nan 8.270 nan 0.000 0.513 124 K N 0.190 120.182 120.400 -0.681 0.000 3.192 124 K HA -0.198 4.121 4.320 -0.001 0.000 0.278 124 K C -0.671 175.083 176.600 -1.410 0.000 1.164 124 K CA 0.542 55.962 56.287 -1.445 0.000 0.816 124 K CB -1.361 30.634 32.500 -0.843 0.000 1.256 124 K HN 0.254 nan 8.250 nan 0.000 0.497 125 R N 0.409 120.403 120.500 -0.843 0.000 3.171 125 R HA 0.107 4.446 4.340 -0.001 0.000 0.241 125 R C 0.754 176.904 176.300 -0.250 0.000 1.421 125 R CA -0.356 55.463 56.100 -0.468 0.000 1.444 125 R CB -0.188 29.959 30.300 -0.254 0.000 1.247 125 R HN 0.274 nan 8.270 nan 0.000 0.636 126 W N 0.828 122.127 121.300 -0.002 0.000 2.317 126 W HA -0.221 4.439 4.660 -0.000 0.000 0.318 126 W C 1.173 177.704 176.519 0.019 0.000 1.227 126 W CA 0.682 58.036 57.345 0.014 0.000 1.269 126 W CB -0.114 29.363 29.460 0.030 0.000 1.155 126 W HN 0.390 nan 8.180 nan 0.000 0.484 127 D N 0.056 120.589 120.400 0.220 0.000 2.117 127 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 127 D C 1.802 178.149 176.300 0.078 0.000 0.982 127 D CA 1.655 55.734 54.000 0.131 0.000 0.828 127 D CB -0.335 40.520 40.800 0.093 0.000 0.967 127 D HN 0.165 nan 8.370 nan 0.000 0.464 128 E N 0.589 120.813 120.200 0.039 0.000 2.072 128 E HA -0.047 4.302 4.350 -0.001 0.000 0.191 128 E C 2.028 178.640 176.600 0.021 0.000 0.985 128 E CA 1.120 57.526 56.400 0.010 0.000 0.801 128 E CB -0.316 29.369 29.700 -0.025 0.000 0.750 128 E HN 0.238 nan 8.360 nan 0.000 0.452 129 A N 1.245 124.085 122.820 0.033 0.000 1.940 129 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 129 A C 2.387 180.015 177.584 0.075 0.000 1.176 129 A CA 1.874 53.932 52.037 0.035 0.000 0.631 129 A CB -0.896 18.119 19.000 0.026 0.000 0.814 129 A HN 0.290 nan 8.150 nan 0.000 0.446 130 A N -0.710 122.180 122.820 0.117 0.000 1.902 130 A HA -0.001 4.318 4.320 -0.001 0.000 0.217 130 A C 2.246 179.872 177.584 0.071 0.000 1.181 130 A CA 1.770 53.890 52.037 0.137 0.000 0.623 130 A CB -0.895 18.195 19.000 0.149 0.000 0.818 130 A HN 0.375 nan 8.150 nan 0.000 0.443 131 V N 1.042 120.977 119.914 0.036 0.000 2.307 131 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 131 V C 2.508 178.591 176.094 -0.018 0.000 1.045 131 V CA 2.151 64.444 62.300 -0.011 0.000 1.024 131 V CB -0.833 30.986 31.823 -0.006 0.000 0.651 131 V HN 0.755 nan 8.190 nan 0.000 0.449 132 N N 0.075 118.782 118.700 0.012 0.000 2.188 132 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 132 N C 1.890 177.442 175.510 0.070 0.000 1.018 132 N CA 1.264 54.324 53.050 0.016 0.000 0.858 132 N CB -0.046 38.450 38.487 0.014 0.000 0.989 132 N HN 0.421 nan 8.380 nan 0.000 0.426 133 L N 0.813 122.125 121.223 0.148 0.000 2.191 133 L HA -0.094 4.245 4.340 -0.001 0.000 0.212 133 L C 2.431 179.497 176.870 0.326 0.000 1.103 133 L CA 1.030 56.078 54.840 0.346 0.000 0.769 133 L CB -0.295 42.026 42.059 0.437 0.000 0.908 133 L HN 0.177 nan 8.230 nan 0.000 0.438 134 A N -0.551 122.275 122.820 0.010 0.000 2.119 134 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 134 A C 1.261 178.683 177.584 -0.271 0.000 1.153 134 A CA 0.653 52.430 52.037 -0.434 0.000 0.692 134 A CB -0.208 18.297 19.000 -0.824 0.000 0.799 134 A HN 0.257 nan 8.150 nan 0.000 0.458 135 K N 1.801 122.161 120.400 -0.067 0.000 2.518 135 K HA 0.266 4.585 4.320 -0.001 0.000 0.244 135 K C -0.700 175.919 176.600 0.032 0.000 1.232 135 K CA 0.168 56.442 56.287 -0.022 0.000 1.189 135 K CB -0.059 32.419 32.500 -0.037 0.000 1.737 135 K HN 0.483 nan 8.250 nan 0.000 0.333 136 S N -1.082 114.699 115.700 0.135 0.000 2.570 136 S HA 0.280 4.749 4.470 -0.001 0.000 0.270 136 S C 0.532 175.290 174.600 0.264 0.000 1.149 136 S CA -1.174 57.139 58.200 0.187 0.000 0.837 136 S CB 2.021 65.465 63.200 0.407 0.000 1.124 136 S HN 0.475 nan 8.310 nan 0.000 0.465 137 R N -0.082 120.554 120.500 0.226 0.000 2.091 137 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 137 R C 1.860 178.344 176.300 0.307 0.000 1.136 137 R CA 2.132 58.361 56.100 0.216 0.000 0.959 137 R CB -0.511 29.894 30.300 0.176 0.000 0.856 137 R HN 0.800 nan 8.270 nan 0.000 0.437 138 W N 0.740 122.176 121.300 0.226 0.000 2.302 138 W HA -0.336 4.324 4.660 -0.000 0.000 0.320 138 W C 1.925 178.578 176.519 0.223 0.000 1.241 138 W CA 2.160 59.650 57.345 0.242 0.000 1.264 138 W CB -1.010 28.662 29.460 0.353 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.364 121.675 120.300 0.018 0.000 2.200 139 Y HA -0.197 4.352 4.550 -0.001 0.000 0.290 139 Y C 2.234 178.046 175.900 -0.146 0.000 1.137 139 Y CA 2.688 60.626 58.100 -0.271 0.000 1.163 139 Y CB -0.973 37.435 38.460 -0.087 0.000 0.988 139 Y HN 0.017 nan 8.280 nan 0.000 0.518 140 N N -0.540 118.231 118.700 0.119 0.000 2.166 140 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 140 N C 1.654 177.125 175.510 -0.065 0.000 1.019 140 N CA 1.352 54.417 53.050 0.026 0.000 0.856 140 N CB -0.092 38.459 38.487 0.106 0.000 0.993 140 N HN 0.309 nan 8.380 nan 0.000 0.426 141 Q N -0.497 119.283 119.800 -0.033 0.000 2.096 141 Q HA 0.056 4.395 4.340 -0.001 0.000 0.197 141 Q C 0.487 176.429 176.000 -0.096 0.000 0.964 141 Q CA 1.125 56.907 55.803 -0.033 0.000 0.838 141 Q CB -0.110 28.653 28.738 0.042 0.000 0.906 141 Q HN 0.452 nan 8.270 nan 0.000 0.444 142 T N -2.356 112.089 114.554 -0.182 0.000 3.542 142 T HA 0.306 4.655 4.350 -0.001 0.000 0.276 142 T C -2.349 172.117 174.700 -0.391 0.000 1.412 142 T CA -1.522 60.452 62.100 -0.210 0.000 1.664 142 T CB 1.294 70.094 68.868 -0.113 0.000 0.863 142 T HN -0.085 nan 8.240 nan 0.000 0.661 143 P HA -0.117 nan 4.420 nan 0.000 0.215 143 P C 1.146 178.153 177.300 -0.488 0.000 1.153 143 P CA 1.199 63.875 63.100 -0.707 0.000 0.853 143 P CB 0.071 31.359 31.700 -0.687 0.000 0.788 144 N N -0.530 117.993 118.700 -0.295 0.000 2.142 144 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 144 N C 2.111 177.513 175.510 -0.181 0.000 1.023 144 N CA 0.570 53.498 53.050 -0.203 0.000 0.852 144 N CB -0.335 38.066 38.487 -0.143 0.000 0.998 144 N HN 0.084 nan 8.380 nan 0.000 0.424 145 R N 1.281 121.685 120.500 -0.161 0.000 2.066 145 R HA -0.046 4.293 4.340 -0.001 0.000 0.232 145 R C 2.186 178.419 176.300 -0.111 0.000 1.131 145 R CA 1.380 57.434 56.100 -0.077 0.000 0.955 145 R CB -0.260 30.049 30.300 0.015 0.000 0.851 145 R HN 0.155 nan 8.270 nan 0.000 0.432 146 A N 1.401 123.991 122.820 -0.382 0.000 1.908 146 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 146 A C 2.068 179.531 177.584 -0.203 0.000 1.181 146 A CA 1.810 53.434 52.037 -0.689 0.000 0.627 146 A CB -0.441 17.717 19.000 -1.405 0.000 0.818 146 A HN 0.396 nan 8.150 nan 0.000 0.445 147 K N -0.790 119.529 120.400 -0.136 0.000 2.103 147 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 147 K C 2.360 178.966 176.600 0.010 0.000 1.048 147 K CA 1.444 57.742 56.287 0.019 0.000 0.930 147 K CB -0.179 32.306 32.500 -0.024 0.000 0.716 147 K HN 0.410 nan 8.250 nan 0.000 0.444 148 R N 0.266 120.731 120.500 -0.059 0.000 2.073 148 R HA -0.114 4.225 4.340 -0.001 0.000 0.234 148 R C 2.292 178.639 176.300 0.078 0.000 1.134 148 R CA 1.406 57.437 56.100 -0.115 0.000 0.952 148 R CB -0.438 29.637 30.300 -0.375 0.000 0.850 148 R HN 0.031 nan 8.270 nan 0.000 0.433 149 V N 1.346 121.372 119.914 0.187 0.000 2.358 149 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 149 V C 2.283 178.506 176.094 0.215 0.000 1.047 149 V CA 1.645 64.083 62.300 0.230 0.000 1.035 149 V CB -0.377 31.709 31.823 0.438 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N 0.023 120.796 120.570 0.339 0.000 2.208 150 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 150 I C 2.547 178.807 176.117 0.239 0.000 1.097 150 I CA 1.880 63.412 61.300 0.386 0.000 1.363 150 I CB -0.574 37.618 38.000 0.320 0.000 1.051 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.064 114.569 114.554 0.131 0.000 2.788 151 T HA -0.149 4.200 4.350 -0.001 0.000 0.268 151 T C 2.096 176.803 174.700 0.011 0.000 1.044 151 T CA 1.709 63.849 62.100 0.066 0.000 1.139 151 T CB -0.130 68.756 68.868 0.030 0.000 0.867 151 T HN 0.312 nan 8.240 nan 0.000 0.454 152 S N 0.779 116.464 115.700 -0.025 0.000 2.368 152 S HA -0.010 4.459 4.470 -0.001 0.000 0.225 152 S C 1.669 176.125 174.600 -0.240 0.000 1.030 152 S CA 1.082 59.166 58.200 -0.193 0.000 0.999 152 S CB -0.468 62.569 63.200 -0.271 0.000 0.844 152 S HN 0.515 nan 8.310 nan 0.000 0.459 153 F N 1.115 121.007 119.950 -0.097 0.000 2.293 153 F HA 0.076 4.603 4.527 -0.001 0.000 0.297 153 F C 2.697 178.382 175.800 -0.190 0.000 1.089 153 F CA 0.537 58.454 58.000 -0.138 0.000 1.377 153 F CB -0.044 38.983 39.000 0.045 0.000 1.051 153 F HN 0.040 nan 8.300 nan 0.000 0.511 154 R N 0.162 120.741 120.500 0.132 0.000 2.066 154 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 154 R C 2.220 178.468 176.300 -0.087 0.000 1.131 154 R CA 2.060 58.212 56.100 0.087 0.000 0.955 154 R CB -0.414 29.955 30.300 0.115 0.000 0.851 154 R HN 0.340 nan 8.270 nan 0.000 0.432 155 T N -4.608 109.862 114.554 -0.140 0.000 3.040 155 T HA 0.177 4.526 4.350 -0.001 0.000 0.252 155 T C 1.273 175.796 174.700 -0.294 0.000 1.064 155 T CA 0.638 62.634 62.100 -0.174 0.000 1.110 155 T CB 0.681 69.491 68.868 -0.096 0.000 0.921 155 T HN 0.386 nan 8.240 nan 0.000 0.480 156 G N 1.707 110.279 108.800 -0.380 0.000 2.143 156 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.248 156 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.248 156 G C 0.230 174.898 174.900 -0.387 0.000 0.991 156 G CA 0.789 45.623 45.100 -0.443 0.000 0.689 156 G HN 1.281 nan 8.290 nan 0.000 0.522 157 T N -4.541 109.811 114.554 -0.336 0.000 2.888 157 T HA 0.597 4.946 4.350 -0.001 0.000 0.288 157 T C 0.242 174.774 174.700 -0.280 0.000 1.063 157 T CA -0.542 61.394 62.100 -0.273 0.000 1.010 157 T CB 1.379 70.193 68.868 -0.089 0.000 1.214 157 T HN 0.333 nan 8.240 nan 0.000 0.533 158 W N 0.375 121.678 121.300 0.005 0.000 3.305 158 W HA 0.276 4.935 4.660 -0.001 0.000 0.392 158 W C 0.814 177.395 176.519 0.102 0.000 1.121 158 W CA -0.591 56.794 57.345 0.067 0.000 1.909 158 W CB 0.080 29.559 29.460 0.032 0.000 1.065 158 W HN 0.730 nan 8.180 nan 0.000 0.714 159 D N 0.926 121.457 120.400 0.218 0.000 2.158 159 D HA -0.225 4.414 4.640 -0.001 0.000 0.197 159 D C 2.223 178.592 176.300 0.116 0.000 0.995 159 D CA 1.771 55.856 54.000 0.142 0.000 0.846 159 D CB -0.493 40.347 40.800 0.065 0.000 0.941 159 D HN 0.208 nan 8.370 nan 0.000 0.456 160 A N -0.638 122.243 122.820 0.101 0.000 2.121 160 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 160 A C 1.301 178.750 177.584 -0.225 0.000 1.154 160 A CA 0.838 52.831 52.037 -0.073 0.000 0.679 160 A CB -0.530 18.388 19.000 -0.137 0.000 0.795 160 A HN 0.300 nan 8.150 nan 0.000 0.458 161 Y N -1.145 119.227 120.300 0.120 0.000 2.467 161 Y HA 0.215 4.764 4.550 -0.002 0.000 0.250 161 Y C 1.694 177.624 175.900 0.049 0.000 1.155 161 Y CA 0.215 58.371 58.100 0.093 0.000 1.249 161 Y CB 0.436 38.979 38.460 0.138 0.000 1.146 161 Y HN 0.158 nan 8.280 nan 0.000 0.524 162 K N -0.180 120.317 120.400 0.162 0.000 2.404 162 K HA 0.028 4.348 4.320 -0.001 0.000 0.194 162 K C 0.915 177.545 176.600 0.049 0.000 1.023 162 K CA 0.151 56.497 56.287 0.098 0.000 1.094 162 K CB 0.167 32.726 32.500 0.098 0.000 0.841 162 K HN 0.193 nan 8.250 nan 0.000 0.523 163 N N 0.339 119.060 118.700 0.035 0.000 2.148 163 N HA -0.028 4.711 4.740 -0.001 0.000 0.186 163 N C 0.341 175.854 175.510 0.005 0.000 1.031 163 N CA 0.707 53.762 53.050 0.008 0.000 0.848 163 N CB 0.030 38.506 38.487 -0.019 0.000 1.005 163 N HN -0.058 nan 8.380 nan 0.000 0.427 164 L N 0.000 121.229 121.223 0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.848 54.840 0.013 0.000 0.813 164 L CB 0.000 42.070 42.059 0.018 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502