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 1cp5_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYFEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.292 176.300 -0.013 0.000 1.140 0 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 0 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 1 V N 2.508 122.408 119.914 -0.022 0.000 2.483 1 V HA 0.506 4.628 4.120 0.004 0.000 0.297 1 V C -0.600 175.464 176.094 -0.049 0.000 1.027 1 V CA -0.607 61.689 62.300 -0.007 0.000 0.855 1 V CB 1.785 33.612 31.823 0.006 0.000 0.995 1 V HN 0.698 nan 8.190 nan 0.000 0.424 2 L N 4.023 125.194 121.223 -0.088 0.000 2.417 2 L HA 0.490 4.832 4.340 0.004 0.000 0.268 2 L C 1.001 177.801 176.870 -0.117 0.000 1.158 2 L CA 0.832 55.496 54.840 -0.293 0.000 0.819 2 L CB 1.580 43.070 42.059 -0.948 0.000 1.112 2 L HN 0.910 nan 8.230 nan 0.000 0.458 3 S N 0.484 116.110 115.700 -0.124 0.000 2.681 3 S HA 0.215 4.687 4.470 0.004 0.000 0.270 3 S C 0.900 175.551 174.600 0.084 0.000 1.209 3 S CA -0.384 57.819 58.200 0.006 0.000 0.988 3 S CB 0.954 64.145 63.200 -0.014 0.000 1.006 3 S HN 0.603 nan 8.310 nan 0.000 0.558 4 E N 1.085 121.377 120.200 0.153 0.000 2.110 4 E HA -0.002 4.351 4.350 0.004 0.000 0.193 4 E C 1.994 178.686 176.600 0.153 0.000 0.988 4 E CA 1.806 58.333 56.400 0.212 0.000 0.804 4 E CB -1.146 28.636 29.700 0.136 0.000 0.745 4 E HN 0.832 nan 8.360 nan 0.000 0.458 5 G N 0.254 109.095 108.800 0.068 0.000 2.418 5 G HA2 -0.281 3.681 3.960 0.004 0.000 0.217 5 G HA3 -0.281 3.681 3.960 0.004 0.000 0.217 5 G C 1.429 176.335 174.900 0.011 0.000 1.158 5 G CA 0.865 45.984 45.100 0.032 0.000 0.771 5 G HN 0.353 nan 8.290 nan 0.000 0.545 6 E N -0.334 119.835 120.200 -0.053 0.000 2.047 6 E HA -0.124 4.228 4.350 0.004 0.000 0.191 6 E C 2.242 178.767 176.600 -0.125 0.000 0.987 6 E CA 0.724 57.034 56.400 -0.150 0.000 0.799 6 E CB -0.241 29.289 29.700 -0.283 0.000 0.752 6 E HN 0.689 nan 8.360 nan 0.000 0.449 7 W N 1.712 123.019 121.300 0.011 0.000 2.325 7 W HA -0.218 4.444 4.660 0.004 0.000 0.299 7 W C 2.486 179.026 176.519 0.035 0.000 1.215 7 W CA 0.798 58.152 57.345 0.015 0.000 1.244 7 W CB -0.072 29.393 29.460 0.009 0.000 1.140 7 W HN 0.155 nan 8.180 nan 0.000 0.523 8 Q N -0.015 119.935 119.800 0.250 0.000 2.119 8 Q HA -0.180 4.163 4.340 0.004 0.000 0.201 8 Q C 2.202 178.306 176.000 0.173 0.000 0.972 8 Q CA 1.325 57.237 55.803 0.182 0.000 0.847 8 Q CB -0.515 28.288 28.738 0.110 0.000 0.903 8 Q HN 0.417 nan 8.270 nan 0.000 0.433 9 L N -0.273 121.024 121.223 0.124 0.000 2.093 9 L HA -0.172 4.170 4.340 0.004 0.000 0.208 9 L C 2.312 179.304 176.870 0.203 0.000 1.085 9 L CA 0.655 55.573 54.840 0.131 0.000 0.755 9 L CB -0.373 41.715 42.059 0.050 0.000 0.904 9 L HN 0.087 nan 8.230 nan 0.000 0.435 10 V N 0.102 120.130 119.914 0.189 0.000 2.270 10 V HA -0.274 3.848 4.120 0.004 0.000 0.245 10 V C 2.283 178.542 176.094 0.276 0.000 1.043 10 V CA 1.678 64.115 62.300 0.229 0.000 1.014 10 V CB -0.314 31.634 31.823 0.209 0.000 0.645 10 V HN 0.350 nan 8.190 nan 0.000 0.447 11 L N -0.781 120.606 121.223 0.273 0.000 2.291 11 L HA -0.111 4.231 4.340 0.004 0.000 0.214 11 L C 2.493 179.507 176.870 0.240 0.000 1.120 11 L CA 1.296 56.286 54.840 0.251 0.000 0.799 11 L CB -0.700 41.475 42.059 0.194 0.000 0.925 11 L HN 0.465 nan 8.230 nan 0.000 0.446 12 H N -0.384 118.770 119.070 0.141 0.000 2.326 12 H HA -0.158 4.400 4.556 0.003 0.000 0.301 12 H C 2.156 177.526 175.328 0.069 0.000 1.081 12 H CA 1.931 58.035 56.048 0.093 0.000 1.334 12 H CB -0.016 29.794 29.762 0.080 0.000 1.385 12 H HN 0.018 nan 8.280 nan 0.000 0.504 13 V N 0.346 120.306 119.914 0.076 0.000 2.427 13 V HA -0.173 3.949 4.120 0.004 0.000 0.248 13 V C 2.087 178.106 176.094 -0.124 0.000 1.051 13 V CA 1.713 63.978 62.300 -0.059 0.000 1.048 13 V CB -0.571 31.354 31.823 0.170 0.000 0.666 13 V HN 0.702 nan 8.190 nan 0.000 0.456 14 W N 0.242 121.460 121.300 -0.136 0.000 2.392 14 W HA -0.152 4.510 4.660 0.004 0.000 0.279 14 W C 2.232 178.632 176.519 -0.199 0.000 1.225 14 W CA 1.317 58.566 57.345 -0.160 0.000 1.233 14 W CB -0.133 29.288 29.460 -0.064 0.000 1.122 14 W HN 0.421 nan 8.180 nan 0.000 0.561 15 A N 0.749 123.520 122.820 -0.082 0.000 1.972 15 A HA -0.206 4.116 4.320 0.004 0.000 0.219 15 A C 1.990 179.405 177.584 -0.281 0.000 1.169 15 A CA 1.461 53.407 52.037 -0.151 0.000 0.635 15 A CB -0.519 18.424 19.000 -0.096 0.000 0.810 15 A HN 0.066 nan 8.150 nan 0.000 0.446 16 K N -0.174 119.994 120.400 -0.386 0.000 2.062 16 K HA -0.020 4.302 4.320 0.004 0.000 0.205 16 K C 1.963 178.274 176.600 -0.481 0.000 1.051 16 K CA 1.229 57.276 56.287 -0.400 0.000 0.941 16 K CB -1.179 31.001 32.500 -0.534 0.000 0.719 16 K HN 0.323 nan 8.250 nan 0.000 0.440 17 V N 2.264 121.697 119.914 -0.800 0.000 2.324 17 V HA -0.239 3.884 4.120 0.004 0.000 0.250 17 V C 2.030 177.598 176.094 -0.877 0.000 1.060 17 V CA 1.834 63.409 62.300 -1.210 0.000 1.042 17 V CB -0.504 30.430 31.823 -1.482 0.000 0.650 17 V HN 0.399 nan 8.190 nan 0.000 0.450 18 E N -0.211 119.585 120.200 -0.672 0.000 2.418 18 E HA -0.037 4.315 4.350 0.004 0.000 0.197 18 E C 2.159 178.623 176.600 -0.226 0.000 1.026 18 E CA 0.739 56.895 56.400 -0.406 0.000 0.862 18 E CB -0.179 29.349 29.700 -0.287 0.000 0.799 18 E HN 0.636 nan 8.360 nan 0.000 0.518 19 A N 1.355 124.056 122.820 -0.198 0.000 2.067 19 A HA -0.129 4.193 4.320 0.004 0.000 0.219 19 A C 0.939 178.495 177.584 -0.046 0.000 1.158 19 A CA 1.065 53.047 52.037 -0.092 0.000 0.661 19 A CB 0.235 19.202 19.000 -0.056 0.000 0.801 19 A HN 0.105 nan 8.150 nan 0.000 0.452 20 D N -1.490 118.890 120.400 -0.034 0.000 2.714 20 D HA 0.316 4.958 4.640 0.004 0.000 0.264 20 D C 0.612 176.960 176.300 0.079 0.000 1.231 20 D CA -0.253 53.776 54.000 0.049 0.000 0.802 20 D CB 0.362 41.224 40.800 0.105 0.000 1.319 20 D HN -0.133 nan 8.370 nan 0.000 0.528 21 V N 1.565 121.455 119.914 -0.039 0.000 2.358 21 V HA -0.141 3.981 4.120 0.004 0.000 0.246 21 V C 2.545 178.633 176.094 -0.009 0.000 1.047 21 V CA 2.173 64.428 62.300 -0.074 0.000 1.035 21 V CB -0.625 31.150 31.823 -0.080 0.000 0.658 21 V HN 0.566 nan 8.190 nan 0.000 0.452 22 A N 0.557 123.375 122.820 -0.003 0.000 1.877 22 A HA -0.083 4.239 4.320 0.004 0.000 0.216 22 A C 2.429 180.004 177.584 -0.015 0.000 1.186 22 A CA 1.965 53.998 52.037 -0.007 0.000 0.620 22 A CB -1.266 17.730 19.000 -0.008 0.000 0.822 22 A HN 0.518 nan 8.150 nan 0.000 0.443 23 G N -1.250 107.541 108.800 -0.015 0.000 2.418 23 G HA2 -0.229 3.733 3.960 0.004 0.000 0.217 23 G HA3 -0.229 3.733 3.960 0.004 0.000 0.217 23 G C 1.393 176.223 174.900 -0.117 0.000 1.158 23 G CA 1.340 46.395 45.100 -0.075 0.000 0.771 23 G HN 0.685 nan 8.290 nan 0.000 0.545 24 H N 0.094 119.102 119.070 -0.105 0.000 2.357 24 H HA 0.060 4.618 4.556 0.003 0.000 0.301 24 H C 2.832 178.099 175.328 -0.101 0.000 1.082 24 H CA 1.284 57.264 56.048 -0.113 0.000 1.342 24 H CB -0.364 29.300 29.762 -0.164 0.000 1.389 24 H HN 0.349 nan 8.280 nan 0.000 0.511 25 G N -0.034 108.782 108.800 0.026 0.000 2.418 25 G HA2 -0.310 3.652 3.960 0.004 0.000 0.217 25 G HA3 -0.310 3.652 3.960 0.004 0.000 0.217 25 G C 1.593 176.451 174.900 -0.070 0.000 1.158 25 G CA 0.758 45.846 45.100 -0.021 0.000 0.771 25 G HN 0.393 nan 8.290 nan 0.000 0.545 26 Q N -0.125 119.628 119.800 -0.078 0.000 2.020 26 Q HA -0.132 4.210 4.340 0.004 0.000 0.202 26 Q C 2.190 178.115 176.000 -0.125 0.000 0.982 26 Q CA 1.605 57.343 55.803 -0.108 0.000 0.838 26 Q CB -0.065 28.617 28.738 -0.092 0.000 0.899 26 Q HN 0.329 nan 8.270 nan 0.000 0.423 27 D N 0.199 120.531 120.400 -0.113 0.000 2.123 27 D HA -0.166 4.477 4.640 0.004 0.000 0.196 27 D C 1.789 178.029 176.300 -0.100 0.000 0.992 27 D CA 1.075 55.010 54.000 -0.109 0.000 0.833 27 D CB -0.157 40.567 40.800 -0.127 0.000 0.954 27 D HN 0.322 nan 8.370 nan 0.000 0.455 28 I N 0.188 120.706 120.570 -0.086 0.000 2.252 28 I HA -0.203 3.969 4.170 0.004 0.000 0.245 28 I C 2.329 178.330 176.117 -0.192 0.000 1.102 28 I CA 0.649 61.900 61.300 -0.081 0.000 1.385 28 I CB -0.070 37.917 38.000 -0.022 0.000 1.064 28 I HN -0.011 nan 8.210 nan 0.000 0.414 29 L N 0.155 121.211 121.223 -0.279 0.000 2.109 29 L HA -0.169 4.173 4.340 0.004 0.000 0.207 29 L C 2.463 178.912 176.870 -0.702 0.000 1.086 29 L CA 1.267 55.754 54.840 -0.588 0.000 0.760 29 L CB -0.295 41.433 42.059 -0.552 0.000 0.910 29 L HN 0.220 nan 8.230 nan 0.000 0.437 30 I N -0.555 119.812 120.570 -0.337 0.000 2.252 30 I HA -0.264 3.908 4.170 0.004 0.000 0.245 30 I C 2.767 178.789 176.117 -0.159 0.000 1.102 30 I CA 0.718 61.911 61.300 -0.178 0.000 1.385 30 I CB -0.177 37.758 38.000 -0.109 0.000 1.064 30 I HN 0.190 nan 8.210 nan 0.000 0.414 31 R N 1.366 121.766 120.500 -0.167 0.000 2.096 31 R HA -0.233 4.109 4.340 0.004 0.000 0.240 31 R C 2.145 178.354 176.300 -0.153 0.000 1.139 31 R CA 1.885 57.890 56.100 -0.158 0.000 0.952 31 R CB -0.950 29.273 30.300 -0.129 0.000 0.854 31 R HN 0.305 nan 8.270 nan 0.000 0.436 32 L N -0.539 120.568 121.223 -0.192 0.000 2.017 32 L HA -0.042 4.300 4.340 0.004 0.000 0.208 32 L C 1.854 178.719 176.870 -0.009 0.000 1.073 32 L CA 1.728 56.499 54.840 -0.115 0.000 0.745 32 L CB -0.571 41.355 42.059 -0.222 0.000 0.894 32 L HN 0.135 nan 8.230 nan 0.000 0.432 33 F N 0.231 120.150 119.950 -0.052 0.000 2.234 33 F HA -0.103 4.426 4.527 0.003 0.000 0.299 33 F C 2.413 178.158 175.800 -0.093 0.000 1.087 33 F CA 0.943 58.904 58.000 -0.065 0.000 1.340 33 F CB -0.972 37.967 39.000 -0.101 0.000 1.031 33 F HN 0.116 nan 8.300 nan 0.000 0.500 34 K N -0.354 120.075 120.400 0.049 0.000 2.062 34 K HA -0.045 4.277 4.320 0.004 0.000 0.205 34 K C 2.194 178.711 176.600 -0.137 0.000 1.051 34 K CA 1.380 57.639 56.287 -0.046 0.000 0.941 34 K CB -0.313 32.139 32.500 -0.079 0.000 0.719 34 K HN 0.107 nan 8.250 nan 0.000 0.440 35 S N -0.109 115.463 115.700 -0.212 0.000 2.406 35 S HA -0.042 4.430 4.470 0.004 0.000 0.228 35 S C 0.433 174.582 174.600 -0.752 0.000 1.020 35 S CA 0.714 58.640 58.200 -0.456 0.000 0.965 35 S CB -0.005 62.908 63.200 -0.479 0.000 0.798 35 S HN 0.314 nan 8.310 nan 0.000 0.488 36 H N -0.478 118.476 119.070 -0.194 0.000 2.488 36 H HA 0.240 4.798 4.556 0.004 0.000 0.237 36 H C -2.462 172.807 175.328 -0.099 0.000 1.395 36 H CA -1.545 54.346 56.048 -0.262 0.000 1.491 36 H CB 0.881 30.320 29.762 -0.538 0.000 1.567 36 H HN 0.122 nan 8.280 nan 0.000 0.508 37 P HA -0.221 nan 4.420 nan 0.000 0.218 37 P C 1.816 179.142 177.300 0.043 0.000 1.146 37 P CA 1.235 64.349 63.100 0.024 0.000 0.813 37 P CB 0.410 32.103 31.700 -0.012 0.000 0.778 38 E N -0.229 119.998 120.200 0.045 0.000 2.160 38 E HA -0.206 4.146 4.350 0.004 0.000 0.195 38 E C 1.567 178.209 176.600 0.071 0.000 0.991 38 E CA 2.196 58.643 56.400 0.077 0.000 0.810 38 E CB -1.773 28.002 29.700 0.126 0.000 0.742 38 E HN 0.330 nan 8.360 nan 0.000 0.466 39 T N -0.234 114.315 114.554 -0.007 0.000 2.915 39 T HA -0.104 4.248 4.350 0.004 0.000 0.269 39 T C 1.989 176.890 174.700 0.335 0.000 1.071 39 T CA 0.948 63.095 62.100 0.078 0.000 1.132 39 T CB -0.370 68.565 68.868 0.112 0.000 0.878 39 T HN 0.120 nan 8.240 nan 0.000 0.479 40 L N 1.533 122.854 121.223 0.164 0.000 2.127 40 L HA 0.047 4.389 4.340 0.004 0.000 0.211 40 L C 2.388 179.292 176.870 0.057 0.000 1.089 40 L CA 1.669 56.408 54.840 -0.168 0.000 0.757 40 L CB -0.918 40.909 42.059 -0.388 0.000 0.899 40 L HN 0.320 nan 8.230 nan 0.000 0.434 41 E N -0.839 119.421 120.200 0.099 0.000 2.209 41 E HA -0.199 4.154 4.350 0.004 0.000 0.196 41 E C 1.576 178.250 176.600 0.123 0.000 0.993 41 E CA 0.721 57.183 56.400 0.103 0.000 0.819 41 E CB 0.087 29.854 29.700 0.112 0.000 0.745 41 E HN 0.343 nan 8.360 nan 0.000 0.477 42 K N -0.107 120.393 120.400 0.167 0.000 2.459 42 K HA 0.017 4.339 4.320 0.004 0.000 0.193 42 K C -0.221 176.300 176.600 -0.132 0.000 1.030 42 K CA 0.339 56.642 56.287 0.026 0.000 1.026 42 K CB 0.168 32.681 32.500 0.022 0.000 0.809 42 K HN 0.046 nan 8.250 nan 0.000 0.504 43 F N 1.771 121.716 119.950 -0.009 0.000 2.303 43 F HA 0.165 4.694 4.527 0.004 0.000 0.368 43 F C 1.044 176.752 175.800 -0.154 0.000 1.105 43 F CA -0.782 57.157 58.000 -0.102 0.000 1.153 43 F CB 0.928 39.912 39.000 -0.027 0.000 1.362 43 F HN -0.119 nan 8.300 nan 0.000 0.511 44 D N 1.374 121.755 120.400 -0.031 0.000 2.221 44 D HA -0.160 4.482 4.640 0.004 0.000 0.204 44 D C 2.195 178.439 176.300 -0.093 0.000 0.982 44 D CA 1.066 55.040 54.000 -0.043 0.000 0.857 44 D CB 0.021 40.789 40.800 -0.053 0.000 0.934 44 D HN 0.503 nan 8.370 nan 0.000 0.475 45 R N -0.688 119.657 120.500 -0.259 0.000 2.152 45 R HA -0.083 4.259 4.340 0.004 0.000 0.232 45 R C 0.996 177.067 176.300 -0.381 0.000 1.117 45 R CA 0.967 56.779 56.100 -0.480 0.000 0.981 45 R CB 0.090 29.818 30.300 -0.953 0.000 0.870 45 R HN 0.154 nan 8.270 nan 0.000 0.451 46 F N -1.444 118.573 119.950 0.111 0.000 2.746 46 F HA 0.274 4.803 4.527 0.003 0.000 0.320 46 F C 1.455 177.188 175.800 -0.112 0.000 1.097 46 F CA -0.676 57.309 58.000 -0.024 0.000 1.195 46 F CB -0.013 38.826 39.000 -0.270 0.000 1.056 46 F HN -0.227 nan 8.300 nan 0.000 0.562 47 K N 0.858 121.335 120.400 0.128 0.000 2.189 47 K HA -0.256 4.066 4.320 0.004 0.000 0.207 47 K C 2.183 178.808 176.600 0.042 0.000 1.046 47 K CA 2.151 58.473 56.287 0.058 0.000 0.928 47 K CB -0.240 32.304 32.500 0.074 0.000 0.720 47 K HN 0.476 nan 8.250 nan 0.000 0.458 48 H N -0.378 118.689 119.070 -0.004 0.000 2.535 48 H HA 0.049 4.607 4.556 0.004 0.000 0.273 48 H C 0.244 175.568 175.328 -0.006 0.000 0.983 48 H CA -0.041 56.005 56.048 -0.003 0.000 1.238 48 H CB -0.486 29.279 29.762 0.005 0.000 1.412 48 H HN 0.063 nan 8.280 nan 0.000 0.562 49 L N 1.991 122.866 121.223 -0.580 0.000 2.410 49 L HA 0.111 4.453 4.340 0.004 0.000 0.273 49 L C 1.203 177.954 176.870 -0.198 0.000 1.144 49 L CA 0.030 54.617 54.840 -0.422 0.000 0.863 49 L CB 0.927 42.749 42.059 -0.396 0.000 1.140 49 L HN 0.084 nan 8.230 nan 0.000 0.463 50 K N 0.844 121.170 120.400 -0.125 0.000 2.313 50 K HA 0.114 4.436 4.320 0.004 0.000 0.197 50 K C 0.498 177.061 176.600 -0.062 0.000 1.061 50 K CA 0.539 56.783 56.287 -0.072 0.000 0.980 50 K CB 0.658 33.134 32.500 -0.040 0.000 0.888 50 K HN 0.834 nan 8.250 nan 0.000 0.502 51 T N -2.615 111.900 114.554 -0.064 0.000 2.883 51 T HA 0.187 4.540 4.350 0.004 0.000 0.296 51 T C 0.719 175.387 174.700 -0.053 0.000 1.117 51 T CA -0.879 61.191 62.100 -0.050 0.000 1.006 51 T CB 2.277 71.122 68.868 -0.038 0.000 1.191 51 T HN 0.077 nan 8.240 nan 0.000 0.508 52 E N 0.532 120.706 120.200 -0.044 0.000 2.118 52 E HA -0.123 4.229 4.350 0.004 0.000 0.195 52 E C 2.146 178.719 176.600 -0.046 0.000 0.992 52 E CA 1.439 57.813 56.400 -0.043 0.000 0.804 52 E CB -0.540 29.135 29.700 -0.041 0.000 0.741 52 E HN 0.752 nan 8.360 nan 0.000 0.458 53 A N 0.975 123.770 122.820 -0.041 0.000 1.930 53 A HA -0.198 4.125 4.320 0.004 0.000 0.217 53 A C 1.915 179.476 177.584 -0.039 0.000 1.175 53 A CA 1.518 53.533 52.037 -0.037 0.000 0.627 53 A CB -0.421 18.562 19.000 -0.029 0.000 0.815 53 A HN 0.360 nan 8.150 nan 0.000 0.443 54 E N -0.482 119.691 120.200 -0.045 0.000 2.072 54 E HA -0.170 4.182 4.350 0.004 0.000 0.191 54 E C 2.088 178.650 176.600 -0.064 0.000 0.985 54 E CA 1.305 57.677 56.400 -0.048 0.000 0.801 54 E CB -0.331 29.330 29.700 -0.064 0.000 0.750 54 E HN 0.647 nan 8.360 nan 0.000 0.452 55 M N 0.894 120.445 119.600 -0.082 0.000 2.073 55 M HA -0.234 4.248 4.480 0.004 0.000 0.258 55 M C 2.316 178.566 176.300 -0.083 0.000 1.070 55 M CA 1.673 56.915 55.300 -0.096 0.000 1.103 55 M CB -0.296 32.263 32.600 -0.069 0.000 1.321 55 M HN -0.062 nan 8.290 nan 0.000 0.405 56 K N -0.038 120.323 120.400 -0.064 0.000 2.103 56 K HA -0.122 4.201 4.320 0.004 0.000 0.207 56 K C 1.749 178.321 176.600 -0.045 0.000 1.048 56 K CA 1.528 57.780 56.287 -0.057 0.000 0.930 56 K CB -0.161 32.309 32.500 -0.050 0.000 0.716 56 K HN 0.347 nan 8.250 nan 0.000 0.444 57 A N 0.157 122.956 122.820 -0.035 0.000 2.218 57 A HA 0.048 4.370 4.320 0.004 0.000 0.209 57 A C 0.803 178.384 177.584 -0.004 0.000 1.168 57 A CA 0.001 52.028 52.037 -0.017 0.000 0.804 57 A CB 0.204 19.199 19.000 -0.009 0.000 0.834 57 A HN 0.132 nan 8.150 nan 0.000 0.482 58 S N 0.044 115.734 115.700 -0.016 0.000 2.422 58 S HA 0.225 4.697 4.470 0.004 0.000 0.283 58 S C 0.867 175.475 174.600 0.014 0.000 1.163 58 S CA -0.247 57.960 58.200 0.011 0.000 1.054 58 S CB 0.723 63.913 63.200 -0.017 0.000 0.967 58 S HN 0.437 nan 8.310 nan 0.000 0.499 59 E N 3.651 123.878 120.200 0.046 0.000 2.208 59 E HA -0.046 4.306 4.350 0.004 0.000 0.193 59 E C 1.060 177.710 176.600 0.084 0.000 0.988 59 E CA 1.155 57.584 56.400 0.049 0.000 0.828 59 E CB 0.015 29.745 29.700 0.049 0.000 0.763 59 E HN 0.758 nan 8.360 nan 0.000 0.478 60 D N -0.792 119.692 120.400 0.140 0.000 2.178 60 D HA -0.124 4.518 4.640 0.004 0.000 0.202 60 D C 1.569 178.025 176.300 0.260 0.000 0.974 60 D CA 0.466 54.610 54.000 0.240 0.000 0.841 60 D CB 0.030 41.050 40.800 0.367 0.000 0.953 60 D HN 0.157 nan 8.370 nan 0.000 0.478 61 L N 0.697 121.939 121.223 0.031 0.000 2.072 61 L HA -0.027 4.315 4.340 0.004 0.000 0.205 61 L C 1.978 178.792 176.870 -0.094 0.000 1.079 61 L CA 1.658 56.304 54.840 -0.322 0.000 0.752 61 L CB -0.402 41.337 42.059 -0.533 0.000 0.906 61 L HN -0.159 nan 8.230 nan 0.000 0.436 62 K N -0.422 119.955 120.400 -0.037 0.000 2.057 62 K HA -0.203 4.119 4.320 0.004 0.000 0.207 62 K C 2.063 178.683 176.600 0.033 0.000 1.049 62 K CA 1.582 57.860 56.287 -0.015 0.000 0.931 62 K CB -0.033 32.461 32.500 -0.011 0.000 0.714 62 K HN 0.275 nan 8.250 nan 0.000 0.440 63 K N -0.726 119.724 120.400 0.083 0.000 2.026 63 K HA -0.215 4.107 4.320 0.004 0.000 0.208 63 K C 2.249 178.942 176.600 0.155 0.000 1.048 63 K CA 1.819 58.174 56.287 0.114 0.000 0.929 63 K CB -0.357 32.228 32.500 0.140 0.000 0.713 63 K HN 0.308 nan 8.250 nan 0.000 0.439 64 H N 0.226 119.374 119.070 0.130 0.000 2.423 64 H HA -0.029 4.529 4.556 0.003 0.000 0.297 64 H C 1.965 177.359 175.328 0.110 0.000 1.075 64 H CA 1.699 57.852 56.048 0.176 0.000 1.342 64 H CB -0.359 29.596 29.762 0.322 0.000 1.395 64 H HN 0.262 nan 8.280 nan 0.000 0.530 65 G N -0.361 108.441 108.800 0.004 0.000 2.432 65 G HA2 -0.197 3.765 3.960 0.004 0.000 0.219 65 G HA3 -0.197 3.765 3.960 0.004 0.000 0.219 65 G C 1.796 176.665 174.900 -0.051 0.000 1.135 65 G CA 0.969 46.030 45.100 -0.065 0.000 0.767 65 G HN 0.374 nan 8.290 nan 0.000 0.550 66 V N 0.894 120.798 119.914 -0.017 0.000 2.307 66 V HA -0.174 3.948 4.120 0.004 0.000 0.245 66 V C 3.146 179.240 176.094 0.001 0.000 1.045 66 V CA 2.335 64.635 62.300 -0.000 0.000 1.024 66 V CB -0.881 30.953 31.823 0.018 0.000 0.651 66 V HN 0.370 nan 8.190 nan 0.000 0.449 67 T N 0.060 114.606 114.554 -0.014 0.000 2.720 67 T HA -0.179 4.173 4.350 0.004 0.000 0.268 67 T C 1.933 176.610 174.700 -0.038 0.000 1.037 67 T CA 1.753 63.848 62.100 -0.010 0.000 1.144 67 T CB -0.236 68.638 68.868 0.011 0.000 0.864 67 T HN 0.276 nan 8.240 nan 0.000 0.444 68 V N 1.410 121.241 119.914 -0.137 0.000 2.261 68 V HA -0.094 4.028 4.120 0.004 0.000 0.246 68 V C 2.499 178.611 176.094 0.030 0.000 1.047 68 V CA 1.488 63.745 62.300 -0.072 0.000 1.015 68 V CB -0.609 31.146 31.823 -0.114 0.000 0.642 68 V HN 0.439 nan 8.190 nan 0.000 0.446 69 L N -0.398 120.857 121.223 0.053 0.000 2.217 69 L HA -0.127 4.216 4.340 0.004 0.000 0.211 69 L C 2.578 179.574 176.870 0.210 0.000 1.107 69 L CA 1.584 56.525 54.840 0.168 0.000 0.783 69 L CB -0.861 41.264 42.059 0.110 0.000 0.919 69 L HN 0.400 nan 8.230 nan 0.000 0.442 70 T N 0.006 114.629 114.554 0.115 0.000 2.777 70 T HA -0.126 4.226 4.350 0.004 0.000 0.266 70 T C 2.015 176.767 174.700 0.087 0.000 1.040 70 T CA 1.287 63.453 62.100 0.110 0.000 1.141 70 T CB -0.092 68.818 68.868 0.070 0.000 0.868 70 T HN 0.437 nan 8.240 nan 0.000 0.444 71 A N 1.154 124.012 122.820 0.063 0.000 1.898 71 A HA 0.035 4.357 4.320 0.004 0.000 0.216 71 A C 2.219 179.790 177.584 -0.021 0.000 1.181 71 A CA 1.090 53.151 52.037 0.040 0.000 0.620 71 A CB -0.755 18.282 19.000 0.063 0.000 0.819 71 A HN 0.387 nan 8.150 nan 0.000 0.442 72 L N 0.180 121.373 121.223 -0.049 0.000 2.017 72 L HA -0.009 4.333 4.340 0.004 0.000 0.208 72 L C 2.439 179.123 176.870 -0.310 0.000 1.073 72 L CA 2.303 57.009 54.840 -0.223 0.000 0.745 72 L CB -1.130 40.809 42.059 -0.201 0.000 0.894 72 L HN 0.310 nan 8.230 nan 0.000 0.432 73 G N -1.131 107.609 108.800 -0.099 0.000 2.442 73 G HA2 -0.280 3.682 3.960 0.004 0.000 0.219 73 G HA3 -0.280 3.682 3.960 0.004 0.000 0.219 73 G C 1.587 176.398 174.900 -0.149 0.000 1.141 73 G CA 0.850 45.858 45.100 -0.153 0.000 0.763 73 G HN 0.635 nan 8.290 nan 0.000 0.554 74 A N 0.492 123.279 122.820 -0.055 0.000 1.930 74 A HA 0.118 4.440 4.320 0.004 0.000 0.217 74 A C 2.385 179.925 177.584 -0.072 0.000 1.175 74 A CA 1.124 53.138 52.037 -0.038 0.000 0.627 74 A CB -0.272 18.729 19.000 0.002 0.000 0.815 74 A HN 0.386 nan 8.150 nan 0.000 0.443 75 I N -0.368 120.138 120.570 -0.106 0.000 2.202 75 I HA -0.236 3.936 4.170 0.004 0.000 0.242 75 I C 2.288 178.341 176.117 -0.106 0.000 1.091 75 I CA 1.072 62.325 61.300 -0.079 0.000 1.368 75 I CB -0.296 37.620 38.000 -0.139 0.000 1.058 75 I HN 0.275 nan 8.210 nan 0.000 0.410 76 L N 0.371 121.450 121.223 -0.241 0.000 2.083 76 L HA -0.193 4.149 4.340 0.004 0.000 0.209 76 L C 2.305 179.010 176.870 -0.276 0.000 1.083 76 L CA 1.381 56.085 54.840 -0.227 0.000 0.752 76 L CB -0.580 41.222 42.059 -0.428 0.000 0.899 76 L HN 0.152 nan 8.230 nan 0.000 0.433 77 K N -0.174 120.086 120.400 -0.233 0.000 2.442 77 K HA -0.092 4.230 4.320 0.004 0.000 0.198 77 K C 1.672 178.137 176.600 -0.225 0.000 1.042 77 K CA 0.535 56.709 56.287 -0.189 0.000 0.958 77 K CB 0.088 32.530 32.500 -0.096 0.000 0.766 77 K HN 0.087 nan 8.250 nan 0.000 0.474 78 K N 0.912 121.182 120.400 -0.217 0.000 2.459 78 K HA 0.014 4.336 4.320 0.004 0.000 0.193 78 K C -0.080 176.309 176.600 -0.352 0.000 1.030 78 K CA 0.334 56.510 56.287 -0.185 0.000 1.026 78 K CB 0.136 32.603 32.500 -0.055 0.000 0.809 78 K HN 0.067 nan 8.250 nan 0.000 0.504 79 K N 0.097 120.023 120.400 -0.791 0.000 3.278 79 K HA -0.267 4.055 4.320 0.004 0.000 0.270 79 K C 0.696 176.747 176.600 -0.915 0.000 0.955 79 K CA 0.333 55.606 56.287 -1.689 0.000 0.723 79 K CB -1.833 29.821 32.500 -1.409 0.000 1.382 79 K HN 0.506 nan 8.250 nan 0.000 0.461 80 G N -0.559 107.940 108.800 -0.502 0.000 2.254 80 G HA2 -0.306 3.656 3.960 0.004 0.000 0.225 80 G HA3 -0.306 3.656 3.960 0.004 0.000 0.225 80 G C -0.074 174.342 174.900 -0.807 0.000 1.003 80 G CA 0.237 45.064 45.100 -0.456 0.000 0.622 80 G HN 0.586 nan 8.290 nan 0.000 0.507 81 H N 1.352 120.198 119.070 -0.373 0.000 2.640 81 H HA 0.436 4.995 4.556 0.004 0.000 0.220 81 H C 1.311 176.546 175.328 -0.155 0.000 1.852 81 H CA 0.426 56.323 56.048 -0.252 0.000 1.275 81 H CB -0.461 29.201 29.762 -0.167 0.000 1.675 81 H HN 0.771 nan 8.280 nan 0.000 0.523 82 H N -1.164 117.924 119.070 0.030 0.000 2.581 82 H HA 0.163 4.721 4.556 0.003 0.000 0.275 82 H C 0.401 175.749 175.328 0.033 0.000 1.126 82 H CA -0.191 55.873 56.048 0.027 0.000 1.097 82 H CB 0.535 30.316 29.762 0.031 0.000 1.626 82 H HN 0.269 nan 8.280 nan 0.000 0.565 83 E N 2.373 122.699 120.200 0.209 0.000 2.070 83 E HA -0.173 4.179 4.350 0.004 0.000 0.197 83 E C 2.447 179.109 176.600 0.102 0.000 1.004 83 E CA 1.804 58.293 56.400 0.149 0.000 0.805 83 E CB -0.238 29.512 29.700 0.083 0.000 0.744 83 E HN 0.604 nan 8.360 nan 0.000 0.451 84 A N 0.796 123.667 122.820 0.085 0.000 1.898 84 A HA -0.187 4.135 4.320 0.004 0.000 0.216 84 A C 1.952 179.574 177.584 0.063 0.000 1.181 84 A CA 1.639 53.712 52.037 0.061 0.000 0.620 84 A CB -0.443 18.585 19.000 0.047 0.000 0.819 84 A HN 0.150 nan 8.150 nan 0.000 0.442 85 E N -0.574 119.673 120.200 0.079 0.000 2.150 85 E HA -0.073 4.279 4.350 0.004 0.000 0.193 85 E C 1.708 178.346 176.600 0.063 0.000 0.985 85 E CA 0.594 57.036 56.400 0.070 0.000 0.814 85 E CB -0.233 29.510 29.700 0.072 0.000 0.752 85 E HN 0.432 nan 8.360 nan 0.000 0.466 86 L N 0.659 121.915 121.223 0.055 0.000 2.217 86 L HA -0.056 4.286 4.340 0.004 0.000 0.211 86 L C 1.689 178.567 176.870 0.014 0.000 1.107 86 L CA 1.556 56.402 54.840 0.010 0.000 0.783 86 L CB -0.100 41.929 42.059 -0.050 0.000 0.919 86 L HN -0.046 nan 8.230 nan 0.000 0.442 87 K N -0.261 120.158 120.400 0.031 0.000 2.001 87 K HA -0.088 4.234 4.320 0.004 0.000 0.208 87 K C -0.542 176.080 176.600 0.037 0.000 1.048 87 K CA 1.669 57.972 56.287 0.027 0.000 0.932 87 K CB -1.109 31.408 32.500 0.028 0.000 0.715 87 K HN 0.298 nan 8.250 nan 0.000 0.437 88 P HA -0.148 nan 4.420 nan 0.000 0.223 88 P C 1.274 178.637 177.300 0.105 0.000 1.151 88 P CA 0.937 64.076 63.100 0.065 0.000 0.787 88 P CB 0.139 31.880 31.700 0.069 0.000 0.788 89 L N 0.167 121.455 121.223 0.109 0.000 2.072 89 L HA 0.080 4.423 4.340 0.004 0.000 0.205 89 L C 2.466 179.438 176.870 0.170 0.000 1.079 89 L CA 1.818 56.750 54.840 0.153 0.000 0.752 89 L CB -1.440 40.671 42.059 0.087 0.000 0.906 89 L HN -0.107 nan 8.230 nan 0.000 0.436 90 A N -0.824 122.045 122.820 0.083 0.000 1.902 90 A HA -0.286 4.036 4.320 0.004 0.000 0.217 90 A C 2.335 179.946 177.584 0.046 0.000 1.181 90 A CA 1.912 54.014 52.037 0.108 0.000 0.623 90 A CB -0.740 18.293 19.000 0.054 0.000 0.818 90 A HN 0.672 nan 8.150 nan 0.000 0.443 91 Q N 0.271 120.085 119.800 0.024 0.000 2.046 91 Q HA -0.169 4.174 4.340 0.004 0.000 0.200 91 Q C 2.287 178.251 176.000 -0.060 0.000 0.975 91 Q CA 2.341 58.120 55.803 -0.040 0.000 0.836 91 Q CB -0.218 28.508 28.738 -0.020 0.000 0.896 91 Q HN 0.772 nan 8.270 nan 0.000 0.428 92 S N -0.692 115.020 115.700 0.020 0.000 2.368 92 S HA -0.185 4.288 4.470 0.004 0.000 0.224 92 S C 1.582 176.089 174.600 -0.155 0.000 1.029 92 S CA 1.331 59.466 58.200 -0.108 0.000 0.988 92 S CB -0.625 62.579 63.200 0.006 0.000 0.838 92 S HN 0.526 nan 8.310 nan 0.000 0.462 93 H N 1.742 120.851 119.070 0.065 0.000 2.457 93 H HA 0.374 4.932 4.556 0.003 0.000 0.294 93 H C 2.373 177.616 175.328 -0.141 0.000 1.064 93 H CA 1.181 57.334 56.048 0.175 0.000 1.330 93 H CB -0.452 29.570 29.762 0.434 0.000 1.395 93 H HN 0.599 nan 8.280 nan 0.000 0.541 94 A N -0.561 122.040 122.820 -0.365 0.000 1.935 94 A HA -0.045 4.277 4.320 0.004 0.000 0.214 94 A C 2.132 179.450 177.584 -0.445 0.000 1.178 94 A CA 1.596 53.030 52.037 -1.004 0.000 0.640 94 A CB -0.239 17.904 19.000 -1.428 0.000 0.825 94 A HN 0.410 nan 8.150 nan 0.000 0.447 95 T N -1.180 113.221 114.554 -0.254 0.000 3.021 95 T HA 0.079 4.431 4.350 0.004 0.000 0.245 95 T C 1.940 176.554 174.700 -0.145 0.000 1.028 95 T CA 1.157 63.179 62.100 -0.131 0.000 1.139 95 T CB 0.052 68.849 68.868 -0.117 0.000 0.884 95 T HN 0.446 nan 8.240 nan 0.000 0.457 96 K N 0.291 120.532 120.400 -0.265 0.000 2.044 96 K HA -0.023 4.299 4.320 0.004 0.000 0.204 96 K C 2.123 178.552 176.600 -0.285 0.000 1.045 96 K CA 0.820 56.909 56.287 -0.330 0.000 0.951 96 K CB 0.061 32.244 32.500 -0.528 0.000 0.738 96 K HN 0.298 nan 8.250 nan 0.000 0.443 97 H N 0.281 119.262 119.070 -0.148 0.000 2.544 97 H HA 0.143 4.701 4.556 0.003 0.000 0.269 97 H C 0.036 175.294 175.328 -0.116 0.000 0.970 97 H CA 0.577 56.513 56.048 -0.185 0.000 1.219 97 H CB 0.472 30.030 29.762 -0.340 0.000 1.421 97 H HN 0.048 nan 8.280 nan 0.000 0.555 98 K N 0.397 120.800 120.400 0.006 0.000 3.181 98 K HA -0.106 4.217 4.320 0.004 0.000 0.269 98 K C -1.000 175.654 176.600 0.089 0.000 1.097 98 K CA 0.115 56.457 56.287 0.092 0.000 0.783 98 K CB -1.782 30.793 32.500 0.124 0.000 1.267 98 K HN 0.189 nan 8.250 nan 0.000 0.484 99 I N 1.835 122.418 120.570 0.022 0.000 2.312 99 I HA 0.204 4.376 4.170 0.004 0.000 0.291 99 I C -1.602 174.571 176.117 0.093 0.000 1.031 99 I CA -2.790 58.541 61.300 0.052 0.000 1.293 99 I CB 0.372 38.460 38.000 0.146 0.000 1.403 99 I HN 0.003 nan 8.210 nan 0.000 0.484 100 P HA 0.101 nan 4.420 nan 0.000 0.269 100 P C 1.202 178.505 177.300 0.005 0.000 1.209 100 P CA -0.344 62.774 63.100 0.031 0.000 0.776 100 P CB 1.495 33.041 31.700 -0.256 0.000 0.876 101 I N 1.690 122.295 120.570 0.058 0.000 2.264 101 I HA -0.246 3.926 4.170 0.004 0.000 0.248 101 I C 2.213 178.341 176.117 0.019 0.000 1.111 101 I CA 1.842 63.113 61.300 -0.047 0.000 1.382 101 I CB -1.091 36.792 38.000 -0.195 0.000 1.060 101 I HN 0.447 nan 8.210 nan 0.000 0.418 102 K N 0.809 121.157 120.400 -0.087 0.000 2.160 102 K HA -0.232 4.090 4.320 0.004 0.000 0.206 102 K C 1.931 178.298 176.600 -0.388 0.000 1.047 102 K CA 1.635 57.784 56.287 -0.230 0.000 0.930 102 K CB -0.427 31.953 32.500 -0.199 0.000 0.720 102 K HN 0.212 nan 8.250 nan 0.000 0.450 103 Y N -0.664 119.412 120.300 -0.374 0.000 2.509 103 Y HA -0.003 4.549 4.550 0.003 0.000 0.293 103 Y C 1.606 177.337 175.900 -0.281 0.000 1.133 103 Y CA 0.151 58.019 58.100 -0.387 0.000 1.283 103 Y CB -0.565 37.813 38.460 -0.136 0.000 1.001 103 Y HN 0.010 nan 8.280 nan 0.000 0.555 104 F N 0.265 120.211 119.950 -0.007 0.000 2.259 104 F HA -0.094 4.434 4.527 0.003 0.000 0.298 104 F C 2.103 177.916 175.800 0.022 0.000 1.088 104 F CA 1.059 59.077 58.000 0.029 0.000 1.358 104 F CB -0.220 38.744 39.000 -0.059 0.000 1.040 104 F HN 0.049 nan 8.300 nan 0.000 0.505 105 E N -0.441 119.801 120.200 0.070 0.000 2.072 105 E HA -0.163 4.189 4.350 0.004 0.000 0.191 105 E C 2.055 178.745 176.600 0.150 0.000 0.985 105 E CA 1.062 57.499 56.400 0.062 0.000 0.801 105 E CB -0.223 29.463 29.700 -0.023 0.000 0.750 105 E HN 0.236 nan 8.360 nan 0.000 0.452 106 F N 0.713 120.647 119.950 -0.027 0.000 2.095 106 F HA -0.163 4.366 4.527 0.003 0.000 0.298 106 F C 2.302 178.093 175.800 -0.016 0.000 1.104 106 F CA 0.676 58.577 58.000 -0.166 0.000 1.232 106 F CB -0.840 37.879 39.000 -0.468 0.000 0.987 106 F HN 0.044 nan 8.300 nan 0.000 0.475 107 I N -0.911 119.778 120.570 0.198 0.000 2.546 107 I HA -0.235 3.937 4.170 0.004 0.000 0.255 107 I C 2.208 178.422 176.117 0.162 0.000 1.163 107 I CA 0.822 62.209 61.300 0.146 0.000 1.457 107 I CB -0.209 37.856 38.000 0.109 0.000 1.092 107 I HN -0.016 nan 8.210 nan 0.000 0.434 108 S N 0.336 116.151 115.700 0.193 0.000 2.368 108 S HA -0.247 4.225 4.470 0.004 0.000 0.225 108 S C 1.852 176.560 174.600 0.181 0.000 1.030 108 S CA 1.540 59.852 58.200 0.187 0.000 0.999 108 S CB -0.275 63.040 63.200 0.192 0.000 0.844 108 S HN 0.537 nan 8.310 nan 0.000 0.459 109 E N 1.092 121.407 120.200 0.191 0.000 2.077 109 E HA -0.164 4.189 4.350 0.004 0.000 0.193 109 E C 2.135 178.845 176.600 0.183 0.000 0.989 109 E CA 1.049 57.564 56.400 0.193 0.000 0.800 109 E CB -0.208 29.624 29.700 0.220 0.000 0.746 109 E HN 0.487 nan 8.360 nan 0.000 0.452 110 A N 0.767 123.679 122.820 0.154 0.000 1.930 110 A HA -0.136 4.186 4.320 0.004 0.000 0.217 110 A C 2.115 179.780 177.584 0.136 0.000 1.175 110 A CA 1.076 53.179 52.037 0.110 0.000 0.627 110 A CB -0.497 18.532 19.000 0.048 0.000 0.815 110 A HN 0.290 nan 8.150 nan 0.000 0.443 111 I N -0.413 120.239 120.570 0.137 0.000 2.179 111 I HA -0.249 3.923 4.170 0.004 0.000 0.242 111 I C 2.279 178.474 176.117 0.130 0.000 1.088 111 I CA 1.313 62.695 61.300 0.137 0.000 1.357 111 I CB -0.221 37.874 38.000 0.159 0.000 1.051 111 I HN 0.293 nan 8.210 nan 0.000 0.409 112 I N -0.231 120.449 120.570 0.183 0.000 2.315 112 I HA -0.336 3.836 4.170 0.004 0.000 0.248 112 I C 2.592 178.833 176.117 0.206 0.000 1.117 112 I CA 1.461 62.903 61.300 0.237 0.000 1.404 112 I CB -0.458 37.725 38.000 0.304 0.000 1.071 112 I HN 0.307 nan 8.210 nan 0.000 0.419 113 H N 0.398 119.536 119.070 0.113 0.000 2.321 113 H HA -0.155 4.403 4.556 0.003 0.000 0.300 113 H C 2.175 177.550 175.328 0.078 0.000 1.087 113 H CA 2.182 58.291 56.048 0.102 0.000 1.319 113 H CB -0.019 29.780 29.762 0.062 0.000 1.379 113 H HN 0.035 nan 8.280 nan 0.000 0.501 114 V N 0.783 120.786 119.914 0.148 0.000 2.358 114 V HA -0.230 3.892 4.120 0.004 0.000 0.246 114 V C 2.637 178.689 176.094 -0.070 0.000 1.047 114 V CA 1.729 64.052 62.300 0.038 0.000 1.035 114 V CB -0.546 31.310 31.823 0.055 0.000 0.658 114 V HN 0.438 nan 8.190 nan 0.000 0.452 115 L N -0.397 120.746 121.223 -0.133 0.000 2.046 115 L HA -0.222 4.120 4.340 0.004 0.000 0.208 115 L C 2.590 179.260 176.870 -0.334 0.000 1.077 115 L CA 2.205 56.855 54.840 -0.317 0.000 0.747 115 L CB -0.941 40.569 42.059 -0.916 0.000 0.896 115 L HN 0.471 nan 8.230 nan 0.000 0.432 116 H N 0.104 118.996 119.070 -0.296 0.000 2.353 116 H HA -0.133 4.426 4.556 0.004 0.000 0.300 116 H C 2.352 177.633 175.328 -0.079 0.000 1.090 116 H CA 1.904 57.972 56.048 0.033 0.000 1.327 116 H CB 0.156 30.004 29.762 0.142 0.000 1.383 116 H HN 0.163 nan 8.280 nan 0.000 0.508 117 S N -0.100 115.474 115.700 -0.211 0.000 2.371 117 S HA -0.040 4.432 4.470 0.004 0.000 0.224 117 S C 1.972 176.408 174.600 -0.274 0.000 1.029 117 S CA 1.269 59.310 58.200 -0.265 0.000 0.978 117 S CB 0.011 63.078 63.200 -0.221 0.000 0.833 117 S HN 0.474 nan 8.310 nan 0.000 0.466 118 R N -0.036 120.271 120.500 -0.322 0.000 2.254 118 R HA 0.168 4.510 4.340 0.004 0.000 0.195 118 R C 0.138 176.032 176.300 -0.677 0.000 0.957 118 R CA 0.542 56.336 56.100 -0.509 0.000 1.024 118 R CB 0.210 30.116 30.300 -0.657 0.000 0.952 118 R HN 0.402 nan 8.270 nan 0.000 0.484 119 H N -0.022 118.990 119.070 -0.097 0.000 2.551 119 H HA 0.186 4.744 4.556 0.003 0.000 0.238 119 H C -1.956 173.383 175.328 0.019 0.000 1.345 119 H CA -1.692 54.334 56.048 -0.037 0.000 1.105 119 H CB 1.009 30.750 29.762 -0.036 0.000 1.805 119 H HN 0.071 nan 8.280 nan 0.000 0.553 120 P HA -0.081 nan 4.420 nan 0.000 0.220 120 P C 1.751 179.108 177.300 0.094 0.000 1.148 120 P CA 1.029 64.137 63.100 0.013 0.000 0.803 120 P CB 0.058 31.689 31.700 -0.115 0.000 0.782 121 G N -0.307 108.549 108.800 0.093 0.000 2.484 121 G HA2 -0.142 3.820 3.960 0.004 0.000 0.218 121 G HA3 -0.142 3.820 3.960 0.004 0.000 0.218 121 G C 1.381 176.370 174.900 0.148 0.000 1.130 121 G CA 0.272 45.431 45.100 0.099 0.000 0.784 121 G HN 0.246 nan 8.290 nan 0.000 0.543 122 N N -0.696 118.131 118.700 0.211 0.000 2.187 122 N HA 0.153 4.895 4.740 0.004 0.000 0.212 122 N C -0.801 174.920 175.510 0.352 0.000 1.152 122 N CA -0.255 52.955 53.050 0.265 0.000 0.872 122 N CB 0.713 39.340 38.487 0.233 0.000 1.025 122 N HN 0.212 nan 8.380 nan 0.000 0.514 123 F N 1.063 121.085 119.950 0.120 0.000 2.577 123 F HA 0.465 4.994 4.527 0.003 0.000 0.342 123 F C 0.875 176.750 175.800 0.124 0.000 1.479 123 F CA -0.973 57.105 58.000 0.129 0.000 1.110 123 F CB 0.111 39.205 39.000 0.157 0.000 1.306 123 F HN -0.182 nan 8.300 nan 0.000 0.554 124 G N 0.496 109.319 108.800 0.039 0.000 2.553 124 G HA2 0.367 4.329 3.960 0.004 0.000 0.278 124 G HA3 0.367 4.329 3.960 0.004 0.000 0.278 124 G C 1.087 175.914 174.900 -0.122 0.000 1.349 124 G CA -0.001 45.097 45.100 -0.004 0.000 1.037 124 G HN 0.526 nan 8.290 nan 0.000 0.508 125 A N -0.484 122.290 122.820 -0.077 0.000 1.865 125 A HA -0.116 4.206 4.320 0.004 0.000 0.217 125 A C 2.027 179.528 177.584 -0.140 0.000 1.191 125 A CA 2.357 54.332 52.037 -0.104 0.000 0.623 125 A CB -0.612 18.354 19.000 -0.056 0.000 0.826 125 A HN 0.543 nan 8.150 nan 0.000 0.444 126 D N -0.044 120.292 120.400 -0.107 0.000 2.117 126 D HA -0.052 4.590 4.640 0.004 0.000 0.197 126 D C 2.205 178.420 176.300 -0.141 0.000 0.987 126 D CA 1.544 55.482 54.000 -0.104 0.000 0.829 126 D CB -0.488 40.271 40.800 -0.068 0.000 0.961 126 D HN 0.448 nan 8.370 nan 0.000 0.460 127 A N 0.720 123.440 122.820 -0.167 0.000 1.930 127 A HA -0.210 4.112 4.320 0.004 0.000 0.217 127 A C 2.135 179.470 177.584 -0.415 0.000 1.175 127 A CA 1.554 53.479 52.037 -0.187 0.000 0.627 127 A CB -0.608 18.345 19.000 -0.078 0.000 0.815 127 A HN 0.230 nan 8.150 nan 0.000 0.443 128 Q N -0.631 118.750 119.800 -0.698 0.000 2.119 128 Q HA -0.074 4.269 4.340 0.004 0.000 0.201 128 Q C 1.999 177.833 176.000 -0.277 0.000 0.972 128 Q CA 1.348 56.680 55.803 -0.786 0.000 0.847 128 Q CB -0.433 27.904 28.738 -0.669 0.000 0.903 128 Q HN 0.580 nan 8.270 nan 0.000 0.433 129 G N 0.235 108.911 108.800 -0.207 0.000 2.402 129 G HA2 -0.224 3.738 3.960 0.004 0.000 0.216 129 G HA3 -0.224 3.738 3.960 0.004 0.000 0.216 129 G C 1.430 176.260 174.900 -0.116 0.000 1.162 129 G CA 0.753 45.779 45.100 -0.124 0.000 0.777 129 G HN 0.471 nan 8.290 nan 0.000 0.539 130 A N 0.390 123.131 122.820 -0.133 0.000 1.902 130 A HA -0.002 4.321 4.320 0.004 0.000 0.217 130 A C 2.320 179.834 177.584 -0.118 0.000 1.181 130 A CA 2.244 54.193 52.037 -0.147 0.000 0.623 130 A CB -0.366 18.556 19.000 -0.130 0.000 0.818 130 A HN 0.397 nan 8.150 nan 0.000 0.443 131 M N 0.485 120.069 119.600 -0.027 0.000 2.175 131 M HA -0.106 4.376 4.480 0.004 0.000 0.264 131 M C 1.659 177.992 176.300 0.055 0.000 1.063 131 M CA 2.179 57.526 55.300 0.080 0.000 1.119 131 M CB -0.731 32.059 32.600 0.317 0.000 1.377 131 M HN 0.516 nan 8.290 nan 0.000 0.415 132 N N -0.088 118.631 118.700 0.032 0.000 2.166 132 N HA -0.166 4.576 4.740 0.004 0.000 0.186 132 N C 1.638 177.146 175.510 -0.003 0.000 1.019 132 N CA 1.627 54.699 53.050 0.036 0.000 0.856 132 N CB -0.103 38.398 38.487 0.023 0.000 0.993 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 K N -0.343 120.021 120.400 -0.060 0.000 2.032 133 K HA -0.075 4.248 4.320 0.004 0.000 0.209 133 K C 1.954 178.493 176.600 -0.101 0.000 1.048 133 K CA 1.339 57.567 56.287 -0.097 0.000 0.927 133 K CB -0.282 32.115 32.500 -0.172 0.000 0.712 133 K HN 0.309 nan 8.250 nan 0.000 0.441 134 A N 0.937 123.669 122.820 -0.147 0.000 1.902 134 A HA -0.144 4.178 4.320 0.004 0.000 0.217 134 A C 2.044 179.665 177.584 0.063 0.000 1.181 134 A CA 1.320 53.296 52.037 -0.101 0.000 0.623 134 A CB -0.543 18.381 19.000 -0.127 0.000 0.818 134 A HN 0.214 nan 8.150 nan 0.000 0.443 135 L N -1.043 120.217 121.223 0.062 0.000 2.109 135 L HA -0.130 4.212 4.340 0.004 0.000 0.207 135 L C 2.532 179.507 176.870 0.175 0.000 1.086 135 L CA 1.213 56.138 54.840 0.141 0.000 0.760 135 L CB -0.566 41.567 42.059 0.123 0.000 0.910 135 L HN 0.451 nan 8.230 nan 0.000 0.437 136 E N 0.227 120.480 120.200 0.089 0.000 2.077 136 E HA -0.267 4.085 4.350 0.004 0.000 0.193 136 E C 2.105 178.731 176.600 0.042 0.000 0.989 136 E CA 1.151 57.581 56.400 0.050 0.000 0.800 136 E CB -0.161 29.549 29.700 0.016 0.000 0.746 136 E HN 0.239 nan 8.360 nan 0.000 0.452 137 L N 0.758 122.023 121.223 0.069 0.000 1.990 137 L HA -0.213 4.129 4.340 0.004 0.000 0.213 137 L C 2.140 179.088 176.870 0.129 0.000 1.072 137 L CA 1.686 56.587 54.840 0.102 0.000 0.755 137 L CB -0.668 41.485 42.059 0.157 0.000 0.889 137 L HN 0.094 nan 8.230 nan 0.000 0.432 138 F N 0.642 120.590 119.950 -0.003 0.000 2.065 138 F HA -0.268 4.262 4.527 0.005 0.000 0.298 138 F C 2.599 178.279 175.800 -0.200 0.000 1.112 138 F CA 2.095 60.014 58.000 -0.135 0.000 1.212 138 F CB -0.438 38.491 39.000 -0.118 0.000 0.975 138 F HN 0.052 nan 8.300 nan 0.000 0.476 139 R N 0.327 120.650 120.500 -0.294 0.000 2.096 139 R HA -0.179 4.163 4.340 0.004 0.000 0.235 139 R C 2.420 178.485 176.300 -0.392 0.000 1.127 139 R CA 1.608 57.434 56.100 -0.455 0.000 0.968 139 R CB -0.602 29.596 30.300 -0.170 0.000 0.861 139 R HN 0.369 nan 8.270 nan 0.000 0.440 140 K N 1.011 121.281 120.400 -0.217 0.000 2.097 140 K HA -0.160 4.162 4.320 0.004 0.000 0.205 140 K C 1.017 177.504 176.600 -0.189 0.000 1.050 140 K CA 1.795 57.983 56.287 -0.166 0.000 0.938 140 K CB 0.053 32.505 32.500 -0.081 0.000 0.718 140 K HN -0.017 nan 8.250 nan 0.000 0.442 141 D N 1.069 121.354 120.400 -0.192 0.000 2.149 141 D HA -0.084 4.558 4.640 0.004 0.000 0.201 141 D C 1.971 178.100 176.300 -0.284 0.000 0.972 141 D CA 0.647 54.551 54.000 -0.160 0.000 0.835 141 D CB 0.035 40.813 40.800 -0.036 0.000 0.966 141 D HN 0.210 nan 8.370 nan 0.000 0.476 142 I N 0.982 121.232 120.570 -0.533 0.000 2.315 142 I HA -0.188 3.984 4.170 0.004 0.000 0.248 142 I C 2.286 178.097 176.117 -0.511 0.000 1.117 142 I CA 0.638 61.555 61.300 -0.638 0.000 1.404 142 I CB -0.644 36.654 38.000 -1.169 0.000 1.071 142 I HN -0.103 nan 8.210 nan 0.000 0.419 143 A N 0.753 123.280 122.820 -0.489 0.000 1.933 143 A HA -0.115 4.208 4.320 0.004 0.000 0.218 143 A C 2.519 180.025 177.584 -0.130 0.000 1.175 143 A CA 1.760 53.588 52.037 -0.349 0.000 0.628 143 A CB -0.591 18.249 19.000 -0.267 0.000 0.814 143 A HN 0.425 nan 8.150 nan 0.000 0.444 144 A N -0.714 122.037 122.820 -0.116 0.000 1.968 144 A HA -0.042 4.280 4.320 0.004 0.000 0.217 144 A C 2.006 179.586 177.584 -0.007 0.000 1.169 144 A CA 1.894 53.904 52.037 -0.045 0.000 0.638 144 A CB -0.256 18.716 19.000 -0.047 0.000 0.812 144 A HN 0.330 nan 8.150 nan 0.000 0.446 145 K N -0.933 119.455 120.400 -0.019 0.000 2.057 145 K HA -0.028 4.294 4.320 0.004 0.000 0.206 145 K C 1.610 178.275 176.600 0.107 0.000 1.050 145 K CA 1.072 57.375 56.287 0.026 0.000 0.935 145 K CB -0.737 31.763 32.500 0.000 0.000 0.715 145 K HN 0.526 nan 8.250 nan 0.000 0.439 146 Y N 1.575 121.818 120.300 -0.095 0.000 2.165 146 Y HA -0.207 4.345 4.550 0.003 0.000 0.286 146 Y C 2.242 178.156 175.900 0.024 0.000 1.155 146 Y CA 1.287 59.361 58.100 -0.043 0.000 1.164 146 Y CB -0.226 38.202 38.460 -0.053 0.000 0.978 146 Y HN 0.009 nan 8.280 nan 0.000 0.513 147 K N 0.664 121.164 120.400 0.166 0.000 2.026 147 K HA -0.212 4.110 4.320 0.004 0.000 0.208 147 K C 1.855 178.489 176.600 0.057 0.000 1.048 147 K CA 1.765 58.110 56.287 0.096 0.000 0.929 147 K CB -0.185 32.349 32.500 0.058 0.000 0.713 147 K HN 0.444 nan 8.250 nan 0.000 0.439 148 E N 0.417 120.643 120.200 0.043 0.000 2.118 148 E HA -0.175 4.177 4.350 0.004 0.000 0.195 148 E C 1.979 178.589 176.600 0.017 0.000 0.992 148 E CA 1.074 57.488 56.400 0.023 0.000 0.804 148 E CB -0.038 29.672 29.700 0.016 0.000 0.741 148 E HN 0.278 nan 8.360 nan 0.000 0.458 149 L N -0.995 120.238 121.223 0.016 0.000 2.492 149 L HA 0.084 4.426 4.340 0.004 0.000 0.223 149 L C 1.449 178.320 176.870 0.003 0.000 1.132 149 L CA 0.537 55.373 54.840 -0.007 0.000 0.850 149 L CB 0.219 42.248 42.059 -0.050 0.000 0.966 149 L HN 0.345 nan 8.230 nan 0.000 0.454 150 G N -1.685 107.132 108.800 0.028 0.000 2.168 150 G HA2 -0.335 3.627 3.960 0.004 0.000 0.197 150 G HA3 -0.335 3.627 3.960 0.004 0.000 0.197 150 G C 0.245 175.172 174.900 0.045 0.000 0.997 150 G CA 0.160 45.275 45.100 0.025 0.000 0.658 150 G HN 0.248 nan 8.290 nan 0.000 0.513 151 Y N 0.131 120.387 120.300 -0.073 0.000 2.347 151 Y HA 0.507 5.059 4.550 0.003 0.000 0.274 151 Y C 1.165 177.079 175.900 0.022 0.000 1.124 151 Y CA 1.366 59.420 58.100 -0.078 0.000 1.208 151 Y CB 0.234 38.541 38.460 -0.255 0.000 1.142 151 Y HN 0.212 nan 8.280 nan 0.000 0.506 152 Q N 1.330 121.410 119.800 0.468 0.000 2.890 152 Q HA 0.008 4.350 4.340 0.004 0.000 0.103 152 Q C -0.169 176.035 176.000 0.340 0.000 1.527 152 Q CA 1.654 57.692 55.803 0.391 0.000 0.455 152 Q CB -1.226 27.608 28.738 0.161 0.000 0.640 152 Q HN 1.046 nan 8.270 nan 0.000 0.319 153 G N 0.000 109.087 108.800 0.478 0.000 5.446 153 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 153 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 153 G CA 0.000 45.263 45.100 0.272 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925