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 2eb8_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGDFGADAQG 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 0.000 176.301 176.300 0.002 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.602 32.600 0.003 0.000 1.302 1 V N 5.195 125.096 119.914 -0.022 0.000 2.888 1 V HA 0.848 -6.572 4.120 -19.234 0.000 0.309 1 V C -2.142 173.896 176.094 -0.093 0.000 1.114 1 V CA -0.623 61.669 62.300 -0.012 0.000 0.940 1 V CB 2.237 34.071 31.823 0.018 0.000 1.021 1 V HN 0.834 nan 8.190 nan 0.000 0.426 2 L N 5.255 126.376 121.223 -0.169 0.000 2.322 2 L HA 0.685 -6.516 4.340 -19.234 0.000 0.279 2 L C 0.856 177.628 176.870 -0.162 0.000 1.036 2 L CA 0.407 55.018 54.840 -0.381 0.000 0.807 2 L CB 1.869 43.244 42.059 -1.140 0.000 1.226 2 L HN 0.995 nan 8.230 nan 0.000 0.433 3 S N 0.512 116.141 115.700 -0.118 0.000 2.589 3 S HA 0.064 -7.007 4.470 -19.234 0.000 0.265 3 S C 1.067 175.724 174.600 0.096 0.000 1.342 3 S CA -0.115 58.087 58.200 0.004 0.000 1.005 3 S CB 0.733 63.925 63.200 -0.015 0.000 0.909 3 S HN 0.675 nan 8.310 nan 0.000 0.555 4 E N 2.049 122.351 120.200 0.171 0.000 2.118 4 E HA -0.068 -7.258 4.350 -19.234 0.000 0.195 4 E C 2.040 178.741 176.600 0.168 0.000 0.992 4 E CA 1.985 58.524 56.400 0.232 0.000 0.804 4 E CB -1.182 28.608 29.700 0.151 0.000 0.741 4 E HN 0.857 nan 8.360 nan 0.000 0.458 5 G N 0.236 109.085 108.800 0.082 0.000 2.440 5 G HA2 -0.308 -7.888 3.960 -19.234 0.000 0.218 5 G HA3 -0.308 -7.888 3.960 -19.234 0.000 0.218 5 G C 1.452 176.368 174.900 0.027 0.000 1.154 5 G CA 0.926 46.053 45.100 0.046 0.000 0.767 5 G HN 0.392 nan 8.290 nan 0.000 0.552 6 E N -0.447 119.735 120.200 -0.031 0.000 2.072 6 E HA -0.124 -7.314 4.350 -19.234 0.000 0.191 6 E C 2.216 178.760 176.600 -0.092 0.000 0.985 6 E CA 0.682 57.010 56.400 -0.120 0.000 0.801 6 E CB -0.211 29.336 29.700 -0.254 0.000 0.750 6 E HN 0.715 nan 8.360 nan 0.000 0.452 7 W N 1.368 122.677 121.300 0.015 0.000 2.338 7 W HA -0.198 -7.080 4.660 -19.238 0.000 0.304 7 W C 2.552 179.093 176.519 0.037 0.000 1.212 7 W CA 0.336 57.692 57.345 0.018 0.000 1.264 7 W CB 0.039 29.506 29.460 0.012 0.000 1.142 7 W HN 0.067 nan 8.180 nan 0.000 0.512 8 Q N 0.239 120.200 119.800 0.269 0.000 2.124 8 Q HA -0.139 -7.340 4.340 -19.234 0.000 0.202 8 Q C 2.215 178.320 176.000 0.176 0.000 0.977 8 Q CA 1.275 57.191 55.803 0.189 0.000 0.850 8 Q CB -0.993 27.819 28.738 0.123 0.000 0.901 8 Q HN 0.462 nan 8.270 nan 0.000 0.429 9 L N -0.326 120.974 121.223 0.128 0.000 2.046 9 L HA -0.175 -7.375 4.340 -19.234 0.000 0.208 9 L C 2.411 179.411 176.870 0.217 0.000 1.077 9 L CA 0.894 55.814 54.840 0.133 0.000 0.747 9 L CB -0.638 41.454 42.059 0.055 0.000 0.896 9 L HN 0.035 nan 8.230 nan 0.000 0.432 10 V N 0.155 120.191 119.914 0.202 0.000 2.343 10 V HA -0.270 -7.691 4.120 -19.234 0.000 0.247 10 V C 2.355 178.623 176.094 0.290 0.000 1.051 10 V CA 1.611 64.059 62.300 0.248 0.000 1.036 10 V CB -0.329 31.619 31.823 0.207 0.000 0.654 10 V HN 0.353 nan 8.190 nan 0.000 0.451 11 L N -0.854 120.534 121.223 0.275 0.000 2.156 11 L HA -0.142 -7.343 4.340 -19.234 0.000 0.208 11 L C 2.521 179.527 176.870 0.227 0.000 1.095 11 L CA 1.628 56.614 54.840 0.242 0.000 0.770 11 L CB -0.774 41.395 42.059 0.184 0.000 0.914 11 L HN 0.435 nan 8.230 nan 0.000 0.439 12 H N -0.320 118.829 119.070 0.131 0.000 2.293 12 H HA -0.173 -7.157 4.556 -19.234 0.000 0.300 12 H C 2.204 177.559 175.328 0.044 0.000 1.082 12 H CA 2.037 58.132 56.048 0.078 0.000 1.308 12 H CB -0.029 29.774 29.762 0.069 0.000 1.375 12 H HN 0.005 nan 8.280 nan 0.000 0.495 13 V N 0.368 120.367 119.914 0.141 0.000 2.515 13 V HA -0.196 -7.616 4.120 -19.234 0.000 0.250 13 V C 2.075 178.102 176.094 -0.112 0.000 1.058 13 V CA 1.682 63.964 62.300 -0.030 0.000 1.064 13 V CB -0.561 31.336 31.823 0.124 0.000 0.675 13 V HN 0.666 nan 8.190 nan 0.000 0.461 14 W N 0.228 121.454 121.300 -0.124 0.000 2.363 14 W HA -0.198 -7.084 4.660 -19.244 0.000 0.296 14 W C 2.365 178.767 176.519 -0.196 0.000 1.212 14 W CA 1.583 58.836 57.345 -0.153 0.000 1.260 14 W CB -0.252 29.164 29.460 -0.074 0.000 1.131 14 W HN 0.416 nan 8.180 nan 0.000 0.530 15 A N 0.731 123.499 122.820 -0.087 0.000 1.940 15 A HA -0.249 -7.470 4.320 -19.234 0.000 0.219 15 A C 1.935 179.336 177.584 -0.305 0.000 1.176 15 A CA 2.022 53.955 52.037 -0.175 0.000 0.631 15 A CB -0.709 18.195 19.000 -0.159 0.000 0.814 15 A HN 0.317 nan 8.150 nan 0.000 0.446 16 K N -0.473 119.681 120.400 -0.409 0.000 2.097 16 K HA -0.055 -7.276 4.320 -19.234 0.000 0.206 16 K C 1.842 178.120 176.600 -0.536 0.000 1.049 16 K CA 1.333 57.350 56.287 -0.450 0.000 0.933 16 K CB -0.381 31.694 32.500 -0.708 0.000 0.717 16 K HN 0.315 nan 8.250 nan 0.000 0.442 17 V N 2.039 121.442 119.914 -0.852 0.000 2.295 17 V HA -0.240 -7.660 4.120 -19.234 0.000 0.246 17 V C 1.937 177.559 176.094 -0.787 0.000 1.049 17 V CA 1.806 63.328 62.300 -1.295 0.000 1.024 17 V CB -0.431 30.382 31.823 -1.683 0.000 0.648 17 V HN 0.335 nan 8.190 nan 0.000 0.447 18 E N 0.109 119.951 120.200 -0.596 0.000 2.268 18 E HA -0.121 -7.312 4.350 -19.234 0.000 0.195 18 E C 2.186 178.672 176.600 -0.191 0.000 0.995 18 E CA 0.980 57.188 56.400 -0.320 0.000 0.836 18 E CB -0.233 29.347 29.700 -0.200 0.000 0.763 18 E HN 0.619 nan 8.360 nan 0.000 0.491 19 A N 1.169 123.878 122.820 -0.185 0.000 2.119 19 A HA -0.117 -7.338 4.320 -19.234 0.000 0.217 19 A C 0.961 178.523 177.584 -0.037 0.000 1.153 19 A CA 1.023 53.007 52.037 -0.089 0.000 0.692 19 A CB 0.308 19.267 19.000 -0.068 0.000 0.799 19 A HN 0.096 nan 8.150 nan 0.000 0.458 20 D N -1.399 118.989 120.400 -0.020 0.000 2.978 20 D HA 0.258 -6.643 4.640 -19.234 0.000 0.268 20 D C 0.678 177.035 176.300 0.095 0.000 1.252 20 D CA -0.172 53.865 54.000 0.062 0.000 0.771 20 D CB 0.131 40.998 40.800 0.111 0.000 1.361 20 D HN -0.110 nan 8.370 nan 0.000 0.558 21 V N 1.176 121.074 119.914 -0.026 0.000 2.295 21 V HA -0.155 -7.576 4.120 -19.234 0.000 0.246 21 V C 2.667 178.762 176.094 0.002 0.000 1.049 21 V CA 2.155 64.416 62.300 -0.065 0.000 1.024 21 V CB -0.766 31.011 31.823 -0.077 0.000 0.648 21 V HN 0.513 nan 8.190 nan 0.000 0.447 22 A N 0.679 123.504 122.820 0.009 0.000 1.902 22 A HA -0.099 -7.320 4.320 -19.234 0.000 0.217 22 A C 2.411 179.997 177.584 0.004 0.000 1.181 22 A CA 2.046 54.090 52.037 0.012 0.000 0.623 22 A CB -1.238 17.770 19.000 0.013 0.000 0.818 22 A HN 0.536 nan 8.150 nan 0.000 0.443 23 G N -1.396 107.402 108.800 -0.003 0.000 2.402 23 G HA2 -0.194 -7.774 3.960 -19.234 0.000 0.216 23 G HA3 -0.194 -7.774 3.960 -19.234 0.000 0.216 23 G C 1.386 176.226 174.900 -0.099 0.000 1.162 23 G CA 1.236 46.299 45.100 -0.062 0.000 0.777 23 G HN 0.681 nan 8.290 nan 0.000 0.539 24 H N 0.149 119.157 119.070 -0.104 0.000 2.353 24 H HA 0.036 -6.951 4.556 -19.238 0.000 0.300 24 H C 2.823 178.088 175.328 -0.105 0.000 1.090 24 H CA 1.393 57.366 56.048 -0.125 0.000 1.327 24 H CB -0.276 29.373 29.762 -0.189 0.000 1.383 24 H HN 0.355 nan 8.280 nan 0.000 0.508 25 G N 0.053 108.873 108.800 0.034 0.000 2.418 25 G HA2 -0.263 -7.844 3.960 -19.234 0.000 0.217 25 G HA3 -0.263 -7.844 3.960 -19.234 0.000 0.217 25 G C 1.455 176.338 174.900 -0.028 0.000 1.158 25 G CA 0.654 45.753 45.100 -0.001 0.000 0.771 25 G HN 0.402 nan 8.290 nan 0.000 0.545 26 Q N 0.124 119.907 119.800 -0.030 0.000 2.050 26 Q HA -0.116 -7.317 4.340 -19.234 0.000 0.202 26 Q C 2.299 178.258 176.000 -0.069 0.000 0.980 26 Q CA 1.476 57.251 55.803 -0.046 0.000 0.840 26 Q CB -0.151 28.564 28.738 -0.039 0.000 0.898 26 Q HN 0.321 nan 8.270 nan 0.000 0.424 27 D N 0.562 120.916 120.400 -0.077 0.000 2.123 27 D HA -0.142 -7.043 4.640 -19.234 0.000 0.196 27 D C 1.824 178.082 176.300 -0.071 0.000 0.992 27 D CA 1.022 54.973 54.000 -0.081 0.000 0.833 27 D CB -0.176 40.556 40.800 -0.114 0.000 0.954 27 D HN 0.233 nan 8.370 nan 0.000 0.455 28 I N 0.293 120.825 120.570 -0.064 0.000 2.202 28 I HA -0.216 -7.586 4.170 -19.234 0.000 0.242 28 I C 2.370 178.389 176.117 -0.163 0.000 1.091 28 I CA 0.707 61.967 61.300 -0.066 0.000 1.368 28 I CB -0.101 37.884 38.000 -0.025 0.000 1.058 28 I HN -0.017 nan 8.210 nan 0.000 0.410 29 L N 0.180 121.273 121.223 -0.216 0.000 2.093 29 L HA -0.189 -7.389 4.340 -19.234 0.000 0.208 29 L C 2.498 179.104 176.870 -0.440 0.000 1.085 29 L CA 1.316 55.879 54.840 -0.463 0.000 0.755 29 L CB -0.399 41.433 42.059 -0.377 0.000 0.904 29 L HN 0.237 nan 8.230 nan 0.000 0.435 30 I N -0.291 120.171 120.570 -0.180 0.000 2.226 30 I HA -0.296 -7.667 4.170 -19.234 0.000 0.245 30 I C 2.815 178.870 176.117 -0.103 0.000 1.100 30 I CA 1.039 62.292 61.300 -0.079 0.000 1.374 30 I CB -0.215 37.753 38.000 -0.053 0.000 1.057 30 I HN 0.217 nan 8.210 nan 0.000 0.413 31 R N 1.330 121.755 120.500 -0.125 0.000 2.073 31 R HA -0.206 -7.406 4.340 -19.234 0.000 0.234 31 R C 2.202 178.414 176.300 -0.146 0.000 1.134 31 R CA 1.578 57.605 56.100 -0.121 0.000 0.952 31 R CB -0.752 29.496 30.300 -0.087 0.000 0.850 31 R HN 0.248 nan 8.270 nan 0.000 0.433 32 L N -0.215 120.875 121.223 -0.223 0.000 1.989 32 L HA -0.101 -7.301 4.340 -19.234 0.000 0.211 32 L C 1.767 178.525 176.870 -0.188 0.000 1.071 32 L CA 1.901 56.591 54.840 -0.250 0.000 0.749 32 L CB -0.709 41.060 42.059 -0.483 0.000 0.890 32 L HN 0.195 nan 8.230 nan 0.000 0.431 33 F N -0.093 119.806 119.950 -0.086 0.000 2.325 33 F HA -0.021 -7.142 4.527 -19.414 0.000 0.299 33 F C 2.354 178.090 175.800 -0.107 0.000 1.090 33 F CA 0.910 58.851 58.000 -0.099 0.000 1.392 33 F CB -0.783 38.129 39.000 -0.146 0.000 1.053 33 F HN 0.102 nan 8.300 nan 0.000 0.521 34 K N -0.394 120.024 120.400 0.030 0.000 2.116 34 K HA -0.041 -7.261 4.320 -19.234 0.000 0.203 34 K C 2.169 178.689 176.600 -0.134 0.000 1.052 34 K CA 1.302 57.561 56.287 -0.048 0.000 0.952 34 K CB -0.203 32.257 32.500 -0.068 0.000 0.729 34 K HN 0.046 nan 8.250 nan 0.000 0.446 35 S N -0.274 115.311 115.700 -0.191 0.000 2.414 35 S HA -0.024 -7.094 4.470 -19.234 0.000 0.227 35 S C 0.417 174.580 174.600 -0.728 0.000 1.022 35 S CA 0.692 58.646 58.200 -0.410 0.000 0.958 35 S CB 0.042 63.033 63.200 -0.349 0.000 0.797 35 S HN 0.304 nan 8.310 nan 0.000 0.493 36 H N -0.013 118.939 119.070 -0.198 0.000 2.514 36 H HA 0.224 -6.762 4.556 -19.236 0.000 0.226 36 H C -2.360 172.933 175.328 -0.059 0.000 1.421 36 H CA -1.433 54.468 56.048 -0.245 0.000 1.394 36 H CB 0.878 30.337 29.762 -0.505 0.000 1.701 36 H HN 0.211 nan 8.280 nan 0.000 0.515 37 P HA -0.156 nan 4.420 nan 0.000 0.222 37 P C 1.563 178.903 177.300 0.066 0.000 1.147 37 P CA 0.919 64.050 63.100 0.051 0.000 0.790 37 P CB 0.414 32.112 31.700 -0.003 0.000 0.780 38 E N 0.804 121.046 120.200 0.069 0.000 2.204 38 E HA -0.163 -7.353 4.350 -19.234 0.000 0.195 38 E C 1.394 178.077 176.600 0.139 0.000 0.990 38 E CA 1.987 58.446 56.400 0.097 0.000 0.821 38 E CB -1.654 28.113 29.700 0.111 0.000 0.750 38 E HN 0.319 nan 8.360 nan 0.000 0.477 39 T N -0.699 113.926 114.554 0.117 0.000 3.035 39 T HA 0.015 -7.176 4.350 -19.234 0.000 0.268 39 T C 2.153 177.106 174.700 0.421 0.000 1.109 39 T CA 0.517 62.701 62.100 0.139 0.000 1.119 39 T CB -0.411 68.434 68.868 -0.038 0.000 0.900 39 T HN 0.119 nan 8.240 nan 0.000 0.503 40 L N 0.595 121.943 121.223 0.208 0.000 2.131 40 L HA 0.000 -7.200 4.340 -19.234 0.000 0.210 40 L C 2.933 179.914 176.870 0.185 0.000 1.092 40 L CA 1.533 56.386 54.840 0.022 0.000 0.759 40 L CB -0.478 41.459 42.059 -0.203 0.000 0.903 40 L HN 0.366 nan 8.230 nan 0.000 0.435 41 E N 0.021 120.316 120.200 0.159 0.000 2.265 41 E HA -0.188 -7.378 4.350 -19.234 0.000 0.196 41 E C 1.662 178.309 176.600 0.078 0.000 0.996 41 E CA 0.719 57.185 56.400 0.110 0.000 0.832 41 E CB 0.304 30.054 29.700 0.083 0.000 0.756 41 E HN 0.250 nan 8.360 nan 0.000 0.491 42 K N -0.181 120.268 120.400 0.081 0.000 2.459 42 K HA 0.003 -7.218 4.320 -19.234 0.000 0.193 42 K C -0.335 176.113 176.600 -0.255 0.000 1.030 42 K CA 0.360 56.506 56.287 -0.235 0.000 1.026 42 K CB 0.177 32.504 32.500 -0.288 0.000 0.809 42 K HN 0.076 nan 8.250 nan 0.000 0.504 43 F N 1.663 121.671 119.950 0.095 0.000 2.325 43 F HA 0.191 5.056 4.527 0.563 0.000 0.369 43 F C 1.110 176.861 175.800 -0.081 0.000 1.095 43 F CA -0.855 57.145 58.000 0.001 0.000 1.082 43 F CB 1.190 40.243 39.000 0.087 0.000 1.289 43 F HN -0.150 nan 8.300 nan 0.000 0.462 44 D N 1.644 122.073 120.400 0.049 0.000 2.133 44 D HA -0.207 -7.107 4.640 -19.234 0.000 0.192 44 D C 1.940 178.228 176.300 -0.019 0.000 1.001 44 D CA 1.623 55.634 54.000 0.018 0.000 0.844 44 D CB 0.066 40.863 40.800 -0.004 0.000 0.944 44 D HN 0.525 nan 8.370 nan 0.000 0.447 45 R N -0.776 119.612 120.500 -0.187 0.000 2.339 45 R HA -0.016 -7.217 4.340 -19.234 0.000 0.199 45 R C 0.924 177.158 176.300 -0.110 0.000 1.018 45 R CA 0.333 56.300 56.100 -0.221 0.000 1.036 45 R CB 0.124 30.201 30.300 -0.372 0.000 0.899 45 R HN 0.187 nan 8.270 nan 0.000 0.473 46 F N -0.396 119.609 119.950 0.091 0.000 2.767 46 F HA 0.154 -7.059 4.527 -19.566 0.000 0.323 46 F C 1.443 177.121 175.800 -0.203 0.000 1.091 46 F CA -0.443 57.463 58.000 -0.157 0.000 1.192 46 F CB 0.097 38.874 39.000 -0.371 0.000 1.056 46 F HN -0.130 nan 8.300 nan 0.000 0.571 47 K N 0.797 121.276 120.400 0.131 0.000 2.360 47 K HA -0.178 -7.399 4.320 -19.234 0.000 0.201 47 K C 1.519 178.156 176.600 0.062 0.000 1.046 47 K CA 1.760 58.092 56.287 0.075 0.000 0.945 47 K CB -0.888 31.668 32.500 0.093 0.000 0.750 47 K HN 0.426 nan 8.250 nan 0.000 0.464 48 H N 1.047 120.135 119.070 0.031 0.000 2.546 48 H HA 0.102 -6.884 4.556 -19.236 0.000 0.277 48 H C 0.244 175.579 175.328 0.012 0.000 1.004 48 H CA 0.066 56.126 56.048 0.021 0.000 1.231 48 H CB -0.360 29.417 29.762 0.025 0.000 1.382 48 H HN 0.120 nan 8.280 nan 0.000 0.580 49 L N 2.700 123.712 121.223 -0.352 0.000 2.259 49 L HA 0.177 -7.024 4.340 -19.234 0.000 0.288 49 L C 0.733 177.505 176.870 -0.163 0.000 1.051 49 L CA -0.533 54.131 54.840 -0.294 0.000 0.824 49 L CB 1.342 43.174 42.059 -0.379 0.000 1.206 49 L HN 0.049 nan 8.230 nan 0.000 0.429 50 K N 0.721 121.067 120.400 -0.091 0.000 2.240 50 K HA 0.147 -7.073 4.320 -19.234 0.000 0.202 50 K C 0.925 177.493 176.600 -0.053 0.000 1.053 50 K CA 0.474 56.725 56.287 -0.060 0.000 0.973 50 K CB -0.049 32.433 32.500 -0.029 0.000 0.924 50 K HN 0.593 nan 8.250 nan 0.000 0.477 51 T N -0.695 113.833 114.554 -0.043 0.000 2.927 51 T HA 0.215 -6.976 4.350 -19.234 0.000 0.281 51 T C 1.133 175.812 174.700 -0.035 0.000 0.998 51 T CA -0.661 61.420 62.100 -0.033 0.000 1.019 51 T CB 2.472 71.327 68.868 -0.022 0.000 1.061 51 T HN 0.218 nan 8.240 nan 0.000 0.518 52 E N 0.621 120.803 120.200 -0.029 0.000 2.153 52 E HA -0.131 -7.322 4.350 -19.234 0.000 0.194 52 E C 2.221 178.806 176.600 -0.025 0.000 0.988 52 E CA 1.159 57.543 56.400 -0.027 0.000 0.811 52 E CB -0.545 29.139 29.700 -0.027 0.000 0.746 52 E HN 0.797 nan 8.360 nan 0.000 0.466 53 A N 1.093 123.901 122.820 -0.020 0.000 1.877 53 A HA -0.250 -7.470 4.320 -19.234 0.000 0.216 53 A C 1.942 179.519 177.584 -0.012 0.000 1.186 53 A CA 1.808 53.837 52.037 -0.014 0.000 0.620 53 A CB -0.560 18.434 19.000 -0.009 0.000 0.822 53 A HN 0.345 nan 8.150 nan 0.000 0.443 54 E N -0.592 119.598 120.200 -0.016 0.000 2.077 54 E HA -0.179 -7.369 4.350 -19.234 0.000 0.193 54 E C 2.124 178.706 176.600 -0.030 0.000 0.989 54 E CA 1.511 57.902 56.400 -0.015 0.000 0.800 54 E CB -0.294 29.390 29.700 -0.026 0.000 0.746 54 E HN 0.675 nan 8.360 nan 0.000 0.452 55 M N 0.579 120.151 119.600 -0.047 0.000 2.117 55 M HA -0.179 -7.240 4.480 -19.234 0.000 0.262 55 M C 2.115 178.399 176.300 -0.027 0.000 1.065 55 M CA 1.495 56.764 55.300 -0.052 0.000 1.114 55 M CB -0.251 32.323 32.600 -0.042 0.000 1.361 55 M HN -0.058 nan 8.290 nan 0.000 0.408 56 K N 0.314 120.702 120.400 -0.020 0.000 2.147 56 K HA -0.052 -7.272 4.320 -19.234 0.000 0.205 56 K C 1.806 178.405 176.600 -0.001 0.000 1.049 56 K CA 1.331 57.609 56.287 -0.015 0.000 0.936 56 K CB -0.150 32.339 32.500 -0.018 0.000 0.722 56 K HN 0.306 nan 8.250 nan 0.000 0.446 57 A N 0.839 123.664 122.820 0.008 0.000 2.275 57 A HA 0.034 -7.187 4.320 -19.234 0.000 0.212 57 A C 0.853 178.464 177.584 0.044 0.000 1.201 57 A CA -0.073 51.977 52.037 0.023 0.000 0.843 57 A CB 0.211 19.226 19.000 0.024 0.000 0.873 57 A HN 0.113 nan 8.150 nan 0.000 0.492 58 S N 0.117 115.846 115.700 0.048 0.000 2.448 58 S HA 0.210 -6.860 4.470 -19.234 0.000 0.279 58 S C 0.996 175.658 174.600 0.103 0.000 1.195 58 S CA -0.145 58.109 58.200 0.091 0.000 1.051 58 S CB 0.812 64.060 63.200 0.080 0.000 0.948 58 S HN 0.448 nan 8.310 nan 0.000 0.493 59 E N 3.998 124.268 120.200 0.117 0.000 2.106 59 E HA -0.130 -7.320 4.350 -19.234 0.000 0.192 59 E C 1.177 177.876 176.600 0.165 0.000 0.984 59 E CA 1.739 58.209 56.400 0.116 0.000 0.806 59 E CB -0.098 29.659 29.700 0.095 0.000 0.750 59 E HN 0.772 nan 8.360 nan 0.000 0.458 60 D N 0.120 120.653 120.400 0.221 0.000 2.123 60 D HA -0.185 -7.085 4.640 -19.234 0.000 0.196 60 D C 2.067 178.631 176.300 0.440 0.000 0.992 60 D CA 1.133 55.327 54.000 0.323 0.000 0.833 60 D CB -0.231 40.797 40.800 0.380 0.000 0.954 60 D HN 0.270 nan 8.370 nan 0.000 0.455 61 L N 0.868 122.276 121.223 0.308 0.000 2.056 61 L HA -0.150 -7.350 4.340 -19.234 0.000 0.207 61 L C 2.399 179.342 176.870 0.122 0.000 1.078 61 L CA 1.370 56.272 54.840 0.103 0.000 0.749 61 L CB -0.122 41.877 42.059 -0.100 0.000 0.901 61 L HN -0.112 nan 8.230 nan 0.000 0.433 62 K N 0.034 120.499 120.400 0.109 0.000 2.026 62 K HA -0.241 -7.462 4.320 -19.234 0.000 0.208 62 K C 2.152 178.823 176.600 0.118 0.000 1.048 62 K CA 1.673 58.011 56.287 0.084 0.000 0.929 62 K CB -0.047 32.491 32.500 0.064 0.000 0.713 62 K HN 0.274 nan 8.250 nan 0.000 0.439 63 K N -0.592 119.905 120.400 0.162 0.000 2.032 63 K HA -0.220 -7.441 4.320 -19.234 0.000 0.209 63 K C 2.254 178.982 176.600 0.213 0.000 1.048 63 K CA 1.878 58.267 56.287 0.171 0.000 0.927 63 K CB -0.300 32.312 32.500 0.187 0.000 0.712 63 K HN 0.294 nan 8.250 nan 0.000 0.441 64 H N -0.159 119.039 119.070 0.212 0.000 2.423 64 H HA -0.020 -6.943 4.556 -19.132 0.000 0.297 64 H C 1.939 177.368 175.328 0.168 0.000 1.075 64 H CA 1.614 57.816 56.048 0.256 0.000 1.342 64 H CB -0.349 29.712 29.762 0.498 0.000 1.395 64 H HN 0.284 nan 8.280 nan 0.000 0.530 65 G N -0.330 108.546 108.800 0.127 0.000 2.440 65 G HA2 -0.237 -7.817 3.960 -19.234 0.000 0.218 65 G HA3 -0.237 -7.817 3.960 -19.234 0.000 0.218 65 G C 1.812 176.715 174.900 0.005 0.000 1.154 65 G CA 1.205 46.323 45.100 0.030 0.000 0.767 65 G HN 0.364 nan 8.290 nan 0.000 0.552 66 V N 0.895 120.824 119.914 0.025 0.000 2.343 66 V HA -0.184 -7.605 4.120 -19.234 0.000 0.247 66 V C 3.149 179.249 176.094 0.010 0.000 1.051 66 V CA 2.342 64.654 62.300 0.020 0.000 1.036 66 V CB -0.966 30.878 31.823 0.035 0.000 0.654 66 V HN 0.386 nan 8.190 nan 0.000 0.451 67 T N 0.046 114.589 114.554 -0.019 0.000 2.708 67 T HA -0.173 -7.363 4.350 -19.234 0.000 0.266 67 T C 1.956 176.620 174.700 -0.060 0.000 1.037 67 T CA 1.736 63.810 62.100 -0.043 0.000 1.146 67 T CB -0.250 68.568 68.868 -0.082 0.000 0.865 67 T HN 0.276 nan 8.240 nan 0.000 0.435 68 V N 1.521 121.355 119.914 -0.133 0.000 2.295 68 V HA -0.110 -7.531 4.120 -19.234 0.000 0.246 68 V C 2.492 178.612 176.094 0.043 0.000 1.049 68 V CA 1.519 63.795 62.300 -0.040 0.000 1.024 68 V CB -0.664 31.143 31.823 -0.027 0.000 0.648 68 V HN 0.443 nan 8.190 nan 0.000 0.447 69 L N -0.464 120.801 121.223 0.070 0.000 2.141 69 L HA -0.143 -7.343 4.340 -19.234 0.000 0.209 69 L C 2.570 179.578 176.870 0.231 0.000 1.094 69 L CA 1.666 56.621 54.840 0.192 0.000 0.763 69 L CB -0.951 41.180 42.059 0.120 0.000 0.908 69 L HN 0.369 nan 8.230 nan 0.000 0.437 70 T N -0.035 114.593 114.554 0.124 0.000 2.737 70 T HA -0.114 -7.305 4.350 -19.234 0.000 0.265 70 T C 2.083 176.832 174.700 0.082 0.000 1.038 70 T CA 1.266 63.435 62.100 0.114 0.000 1.144 70 T CB -0.180 68.730 68.868 0.071 0.000 0.866 70 T HN 0.427 nan 8.240 nan 0.000 0.434 71 A N 1.492 124.350 122.820 0.063 0.000 1.883 71 A HA -0.053 -7.273 4.320 -19.234 0.000 0.217 71 A C 2.256 179.848 177.584 0.013 0.000 1.186 71 A CA 1.479 53.553 52.037 0.062 0.000 0.624 71 A CB -0.904 18.155 19.000 0.099 0.000 0.822 71 A HN 0.404 nan 8.150 nan 0.000 0.444 72 L N 0.183 121.370 121.223 -0.061 0.000 2.046 72 L HA -0.025 -7.225 4.340 -19.234 0.000 0.208 72 L C 2.396 179.032 176.870 -0.391 0.000 1.077 72 L CA 2.434 57.078 54.840 -0.328 0.000 0.747 72 L CB -1.184 40.610 42.059 -0.442 0.000 0.896 72 L HN 0.302 nan 8.230 nan 0.000 0.432 73 G N -0.983 107.669 108.800 -0.247 0.000 2.440 73 G HA2 -0.292 -7.872 3.960 -19.234 0.000 0.218 73 G HA3 -0.292 -7.872 3.960 -19.234 0.000 0.218 73 G C 1.610 176.362 174.900 -0.246 0.000 1.154 73 G CA 0.922 45.797 45.100 -0.375 0.000 0.767 73 G HN 0.665 nan 8.290 nan 0.000 0.552 74 A N 0.613 123.374 122.820 -0.098 0.000 1.933 74 A HA 0.037 -7.183 4.320 -19.234 0.000 0.218 74 A C 2.404 179.932 177.584 -0.093 0.000 1.175 74 A CA 1.367 53.366 52.037 -0.063 0.000 0.628 74 A CB -0.320 18.674 19.000 -0.009 0.000 0.814 74 A HN 0.399 nan 8.150 nan 0.000 0.444 75 I N -0.415 120.099 120.570 -0.093 0.000 2.163 75 I HA -0.244 -7.614 4.170 -19.234 0.000 0.240 75 I C 2.358 178.386 176.117 -0.149 0.000 1.081 75 I CA 1.104 62.365 61.300 -0.064 0.000 1.353 75 I CB -0.400 37.641 38.000 0.069 0.000 1.054 75 I HN 0.263 nan 8.210 nan 0.000 0.407 76 L N 0.531 121.604 121.223 -0.250 0.000 2.081 76 L HA -0.251 -7.451 4.340 -19.234 0.000 0.212 76 L C 2.350 179.063 176.870 -0.262 0.000 1.080 76 L CA 1.590 56.286 54.840 -0.240 0.000 0.754 76 L CB -0.595 41.170 42.059 -0.490 0.000 0.893 76 L HN 0.220 nan 8.230 nan 0.000 0.433 77 K N -0.473 119.776 120.400 -0.252 0.000 2.439 77 K HA -0.083 -7.303 4.320 -19.234 0.000 0.197 77 K C 1.727 178.175 176.600 -0.253 0.000 1.041 77 K CA 0.397 56.559 56.287 -0.209 0.000 0.970 77 K CB 0.123 32.545 32.500 -0.130 0.000 0.773 77 K HN 0.082 nan 8.250 nan 0.000 0.479 78 K N 0.908 121.146 120.400 -0.271 0.000 2.432 78 K HA 0.004 -7.217 4.320 -19.234 0.000 0.196 78 K C 0.037 176.397 176.600 -0.400 0.000 1.038 78 K CA 0.430 56.561 56.287 -0.259 0.000 0.986 78 K CB 0.099 32.488 32.500 -0.186 0.000 0.782 78 K HN 0.091 nan 8.250 nan 0.000 0.485 79 K N -0.214 119.685 120.400 -0.835 0.000 3.096 79 K HA -0.240 -7.460 4.320 -19.234 0.000 0.266 79 K C 0.663 176.560 176.600 -1.172 0.000 1.043 79 K CA 0.332 55.528 56.287 -1.818 0.000 0.758 79 K CB -2.007 29.688 32.500 -1.340 0.000 1.260 79 K HN 0.491 nan 8.250 nan 0.000 0.481 80 G N -0.609 107.818 108.800 -0.622 0.000 2.225 80 G HA2 -0.335 -7.916 3.960 -19.234 0.000 0.254 80 G HA3 -0.335 -7.916 3.960 -19.234 0.000 0.254 80 G C 0.046 174.635 174.900 -0.519 0.000 0.988 80 G CA 0.742 45.678 45.100 -0.274 0.000 0.625 80 G HN 0.615 nan 8.290 nan 0.000 0.527 81 H N 0.250 119.093 119.070 -0.378 0.000 2.615 81 H HA 0.611 -6.374 4.556 -19.235 0.000 0.363 81 H C 0.294 175.371 175.328 -0.419 0.000 1.148 81 H CA 0.245 56.110 56.048 -0.305 0.000 1.401 81 H CB 0.458 30.102 29.762 -0.197 0.000 1.461 81 H HN 0.537 nan 8.280 nan 0.000 0.588 82 H N 0.704 119.825 119.070 0.084 0.000 2.481 82 H HA 0.274 -6.712 4.556 -19.236 0.000 0.333 82 H C -0.240 175.107 175.328 0.032 0.000 1.066 82 H CA -0.611 55.462 56.048 0.041 0.000 1.209 82 H CB 1.195 30.972 29.762 0.025 0.000 1.445 82 H HN 0.500 nan 8.280 nan 0.000 0.488 83 E N 1.783 122.055 120.200 0.121 0.000 2.210 83 E HA 0.330 -6.861 4.350 -19.234 0.000 0.266 83 E C 0.259 176.897 176.600 0.063 0.000 0.883 83 E CA -0.621 55.819 56.400 0.066 0.000 0.761 83 E CB 1.910 31.624 29.700 0.023 0.000 1.156 83 E HN 0.804 nan 8.360 nan 0.000 0.412 84 A N 3.936 126.783 122.820 0.045 0.000 1.986 84 A HA -0.250 -7.471 4.320 -19.234 0.000 0.220 84 A C 1.662 179.265 177.584 0.032 0.000 1.171 84 A CA 2.153 54.210 52.037 0.034 0.000 0.640 84 A CB -0.512 18.500 19.000 0.021 0.000 0.811 84 A HN 0.760 nan 8.150 nan 0.000 0.451 85 E N -0.354 119.862 120.200 0.028 0.000 2.338 85 E HA -0.055 -7.245 4.350 -19.234 0.000 0.197 85 E C 1.300 177.920 176.600 0.033 0.000 1.007 85 E CA 0.903 57.318 56.400 0.025 0.000 0.849 85 E CB -0.278 29.431 29.700 0.016 0.000 0.774 85 E HN 0.593 nan 8.360 nan 0.000 0.506 86 L N 0.336 121.584 121.223 0.043 0.000 2.667 86 L HA 0.205 -6.996 4.340 -19.234 0.000 0.232 86 L C 1.916 178.829 176.870 0.071 0.000 1.138 86 L CA -0.160 54.714 54.840 0.056 0.000 0.921 86 L CB 0.148 42.240 42.059 0.055 0.000 1.180 86 L HN 0.030 nan 8.230 nan 0.000 0.487 87 K N 0.664 121.100 120.400 0.060 0.000 2.097 87 K HA -0.058 -7.278 4.320 -19.234 0.000 0.206 87 K C -1.412 175.224 176.600 0.060 0.000 1.049 87 K CA 0.561 56.881 56.287 0.055 0.000 0.933 87 K CB -0.851 31.669 32.500 0.033 0.000 0.717 87 K HN 0.244 nan 8.250 nan 0.000 0.442 88 P HA -0.024 nan 4.420 nan 0.000 0.269 88 P C -0.974 176.386 177.300 0.099 0.000 1.215 88 P CA 0.065 63.207 63.100 0.070 0.000 0.780 88 P CB 0.349 32.085 31.700 0.061 0.000 0.898 89 L N -0.329 120.969 121.223 0.124 0.000 2.265 89 L HA 0.679 -6.521 4.340 -19.234 0.000 0.288 89 L C 0.403 177.356 176.870 0.137 0.000 1.058 89 L CA -0.993 53.944 54.840 0.162 0.000 0.809 89 L CB -0.280 41.920 42.059 0.235 0.000 1.179 89 L HN 0.264 nan 8.230 nan 0.000 0.429 90 A N 3.413 126.318 122.820 0.143 0.000 2.561 90 A HA 0.307 -6.914 4.320 -19.234 0.000 0.234 90 A C 0.162 177.818 177.584 0.119 0.000 1.055 90 A CA 0.300 52.412 52.037 0.125 0.000 0.756 90 A CB 0.121 19.208 19.000 0.144 0.000 0.986 90 A HN 0.907 nan 8.150 nan 0.000 0.505 91 Q N 1.001 120.848 119.800 0.080 0.000 2.284 91 Q HA 0.522 -6.678 4.340 -19.234 0.000 0.269 91 Q C -0.802 175.206 176.000 0.014 0.000 1.026 91 Q CA -0.219 55.611 55.803 0.045 0.000 0.831 91 Q CB 1.753 30.483 28.738 -0.013 0.000 1.322 91 Q HN 1.128 nan 8.270 nan 0.000 0.419 92 S N 1.718 117.451 115.700 0.056 0.000 2.677 92 S HA 0.398 -6.672 4.470 -19.234 0.000 0.304 92 S C 0.003 174.571 174.600 -0.054 0.000 1.108 92 S CA -0.442 57.773 58.200 0.025 0.000 0.944 92 S CB 1.015 64.376 63.200 0.268 0.000 1.127 92 S HN 0.838 nan 8.310 nan 0.000 0.511 93 H N 0.438 119.555 119.070 0.078 0.000 2.555 93 H HA 0.254 -6.733 4.556 -19.239 0.000 0.269 93 H C 2.076 177.392 175.328 -0.020 0.000 0.988 93 H CA 0.719 56.780 56.048 0.021 0.000 1.178 93 H CB -0.062 29.708 29.762 0.015 0.000 1.373 93 H HN 0.722 nan 8.280 nan 0.000 0.588 94 A N 0.269 123.125 122.820 0.060 0.000 1.972 94 A HA -0.093 -7.314 4.320 -19.234 0.000 0.219 94 A C 1.433 178.986 177.584 -0.052 0.000 1.169 94 A CA 1.636 53.587 52.037 -0.144 0.000 0.635 94 A CB 0.012 18.735 19.000 -0.461 0.000 0.810 94 A HN 0.322 nan 8.150 nan 0.000 0.446 95 T N -1.653 112.910 114.554 0.015 0.000 2.893 95 T HA 0.417 -6.774 4.350 -19.234 0.000 0.293 95 T C 0.676 175.353 174.700 -0.038 0.000 1.027 95 T CA -0.247 61.827 62.100 -0.044 0.000 0.988 95 T CB 1.304 70.040 68.868 -0.219 0.000 1.043 95 T HN 0.331 nan 8.240 nan 0.000 0.461 96 K N 2.500 122.862 120.400 -0.064 0.000 2.400 96 K HA 0.107 -7.114 4.320 -19.234 0.000 0.194 96 K C 0.317 176.762 176.600 -0.258 0.000 1.033 96 K CA 0.169 56.358 56.287 -0.163 0.000 1.021 96 K CB 0.072 32.440 32.500 -0.221 0.000 0.808 96 K HN 0.610 nan 8.250 nan 0.000 0.505 97 H N 1.666 120.628 119.070 -0.180 0.000 2.482 97 H HA 0.247 -6.742 4.556 -19.243 0.000 0.344 97 H C -0.223 174.963 175.328 -0.237 0.000 1.151 97 H CA -0.670 55.254 56.048 -0.207 0.000 1.300 97 H CB 1.277 30.909 29.762 -0.217 0.000 1.494 97 H HN -0.136 nan 8.280 nan 0.000 0.542 98 K N 2.335 122.646 120.400 -0.148 0.000 2.339 98 K HA 0.182 -7.039 4.320 -19.234 0.000 0.286 98 K C 0.296 176.852 176.600 -0.074 0.000 1.050 98 K CA -0.485 55.672 56.287 -0.217 0.000 0.956 98 K CB 0.751 32.970 32.500 -0.468 0.000 0.990 98 K HN 0.366 nan 8.250 nan 0.000 0.475 99 I N 5.317 125.896 120.570 0.015 0.000 2.496 99 I HA 0.117 -7.254 4.170 -19.234 0.000 0.285 99 I C -1.899 174.194 176.117 -0.040 0.000 1.080 99 I CA -2.586 58.674 61.300 -0.066 0.000 1.404 99 I CB 0.297 38.348 38.000 0.085 0.000 1.403 99 I HN 0.204 nan 8.210 nan 0.000 0.539 100 P HA 0.101 nan 4.420 nan 0.000 0.269 100 P C 1.219 178.388 177.300 -0.219 0.000 1.209 100 P CA -0.332 62.611 63.100 -0.262 0.000 0.776 100 P CB 0.804 32.236 31.700 -0.446 0.000 0.876 101 I N 2.476 122.919 120.570 -0.211 0.000 2.248 101 I HA -0.272 -7.643 4.170 -19.234 0.000 0.248 101 I C 2.072 178.059 176.117 -0.216 0.000 1.107 101 I CA 1.995 63.146 61.300 -0.249 0.000 1.373 101 I CB -1.270 36.574 38.000 -0.260 0.000 1.055 101 I HN 0.547 nan 8.210 nan 0.000 0.418 102 K N 0.236 120.492 120.400 -0.240 0.000 2.152 102 K HA -0.220 -7.440 4.320 -19.234 0.000 0.206 102 K C 2.063 178.270 176.600 -0.655 0.000 1.048 102 K CA 1.594 57.640 56.287 -0.402 0.000 0.933 102 K CB -0.657 31.631 32.500 -0.353 0.000 0.721 102 K HN 0.136 nan 8.250 nan 0.000 0.447 103 Y N 1.498 121.476 120.300 -0.537 0.000 2.293 103 Y HA 0.022 -7.010 4.550 -19.303 0.000 0.291 103 Y C 2.018 177.842 175.900 -0.126 0.000 1.137 103 Y CA 0.130 58.033 58.100 -0.329 0.000 1.202 103 Y CB -0.470 38.022 38.460 0.052 0.000 0.990 103 Y HN -0.026 nan 8.280 nan 0.000 0.537 104 L N -0.479 120.776 121.223 0.053 0.000 2.141 104 L HA -0.172 -7.372 4.340 -19.234 0.000 0.209 104 L C 2.123 179.035 176.870 0.069 0.000 1.094 104 L CA 1.188 56.086 54.840 0.096 0.000 0.763 104 L CB -0.442 41.611 42.059 -0.010 0.000 0.908 104 L HN 0.192 nan 8.230 nan 0.000 0.437 105 E N -0.179 119.977 120.200 -0.072 0.000 2.077 105 E HA -0.189 -7.380 4.350 -19.234 0.000 0.193 105 E C 2.157 178.830 176.600 0.121 0.000 0.989 105 E CA 1.129 57.517 56.400 -0.019 0.000 0.800 105 E CB -0.081 29.552 29.700 -0.112 0.000 0.746 105 E HN 0.310 nan 8.360 nan 0.000 0.452 106 F N 0.759 120.696 119.950 -0.022 0.000 2.102 106 F HA -0.141 -7.167 4.527 -19.254 0.000 0.298 106 F C 2.300 178.098 175.800 -0.002 0.000 1.105 106 F CA 0.614 58.545 58.000 -0.116 0.000 1.239 106 F CB -0.787 37.995 39.000 -0.365 0.000 0.991 106 F HN 0.031 nan 8.300 nan 0.000 0.474 107 I N -0.908 119.798 120.570 0.227 0.000 2.546 107 I HA -0.240 -7.610 4.170 -19.234 0.000 0.255 107 I C 2.197 178.411 176.117 0.162 0.000 1.163 107 I CA 0.794 62.188 61.300 0.156 0.000 1.457 107 I CB -0.190 37.904 38.000 0.156 0.000 1.092 107 I HN 0.005 nan 8.210 nan 0.000 0.434 108 S N 0.710 116.522 115.700 0.188 0.000 2.368 108 S HA -0.224 -7.295 4.470 -19.234 0.000 0.225 108 S C 1.677 176.381 174.600 0.172 0.000 1.030 108 S CA 1.534 59.842 58.200 0.180 0.000 0.999 108 S CB -0.279 63.031 63.200 0.183 0.000 0.844 108 S HN 0.529 nan 8.310 nan 0.000 0.459 109 E N 1.363 121.669 120.200 0.177 0.000 2.085 109 E HA -0.126 -7.317 4.350 -19.234 0.000 0.194 109 E C 2.348 179.050 176.600 0.168 0.000 0.994 109 E CA 1.098 57.602 56.400 0.173 0.000 0.801 109 E CB -0.271 29.537 29.700 0.180 0.000 0.743 109 E HN 0.525 nan 8.360 nan 0.000 0.453 110 A N 1.110 124.013 122.820 0.138 0.000 1.898 110 A HA -0.157 -7.378 4.320 -19.234 0.000 0.216 110 A C 2.191 179.853 177.584 0.129 0.000 1.181 110 A CA 1.014 53.113 52.037 0.103 0.000 0.620 110 A CB -0.567 18.451 19.000 0.031 0.000 0.819 110 A HN 0.130 nan 8.150 nan 0.000 0.442 111 I N 0.073 120.717 120.570 0.123 0.000 2.163 111 I HA -0.264 -7.634 4.170 -19.234 0.000 0.243 111 I C 2.209 178.400 176.117 0.123 0.000 1.085 111 I CA 1.042 62.412 61.300 0.118 0.000 1.347 111 I CB -0.310 37.776 38.000 0.144 0.000 1.044 111 I HN 0.253 nan 8.210 nan 0.000 0.408 112 I N 0.248 120.936 120.570 0.198 0.000 2.179 112 I HA -0.328 -7.699 4.170 -19.234 0.000 0.242 112 I C 2.603 178.889 176.117 0.282 0.000 1.088 112 I CA 1.927 63.408 61.300 0.301 0.000 1.357 112 I CB -1.626 36.557 38.000 0.305 0.000 1.051 112 I HN 0.352 nan 8.210 nan 0.000 0.409 113 H N 0.796 119.956 119.070 0.151 0.000 2.321 113 H HA -0.111 -7.095 4.556 -19.234 0.000 0.300 113 H C 2.213 177.605 175.328 0.106 0.000 1.087 113 H CA 2.095 58.225 56.048 0.137 0.000 1.319 113 H CB 0.007 29.817 29.762 0.080 0.000 1.379 113 H HN 0.023 nan 8.280 nan 0.000 0.501 114 V N 0.525 120.508 119.914 0.115 0.000 2.358 114 V HA -0.213 -7.633 4.120 -19.234 0.000 0.246 114 V C 2.611 178.652 176.094 -0.089 0.000 1.047 114 V CA 1.656 63.961 62.300 0.008 0.000 1.035 114 V CB -0.526 31.312 31.823 0.025 0.000 0.658 114 V HN 0.416 nan 8.190 nan 0.000 0.452 115 L N -0.544 120.600 121.223 -0.132 0.000 2.083 115 L HA -0.208 -7.409 4.340 -19.234 0.000 0.209 115 L C 2.604 179.360 176.870 -0.190 0.000 1.083 115 L CA 1.926 56.574 54.840 -0.319 0.000 0.752 115 L CB -0.852 40.590 42.059 -1.027 0.000 0.899 115 L HN 0.489 nan 8.230 nan 0.000 0.433 116 H N -0.849 118.192 119.070 -0.048 0.000 2.357 116 H HA -0.155 -7.141 4.556 -19.235 0.000 0.301 116 H C 2.455 177.760 175.328 -0.039 0.000 1.082 116 H CA 1.595 57.749 56.048 0.178 0.000 1.342 116 H CB 0.412 30.289 29.762 0.192 0.000 1.389 116 H HN 0.224 nan 8.280 nan 0.000 0.511 117 S N 0.143 115.697 115.700 -0.243 0.000 2.356 117 S HA -0.118 -7.188 4.470 -19.234 0.000 0.223 117 S C 2.210 176.622 174.600 -0.313 0.000 1.032 117 S CA 1.208 59.227 58.200 -0.302 0.000 1.005 117 S CB -0.044 63.006 63.200 -0.251 0.000 0.867 117 S HN 0.504 nan 8.310 nan 0.000 0.449 118 R N -0.822 119.454 120.500 -0.373 0.000 2.161 118 R HA 0.126 -7.074 4.340 -19.234 0.000 0.213 118 R C 0.328 176.192 176.300 -0.726 0.000 1.055 118 R CA 0.819 56.552 56.100 -0.611 0.000 0.996 118 R CB 0.043 29.833 30.300 -0.850 0.000 0.901 118 R HN 0.487 nan 8.270 nan 0.000 0.456 119 H N -0.602 118.412 119.070 -0.093 0.000 2.716 119 H HA 0.169 -6.817 4.556 -19.236 0.000 0.230 119 H C -2.006 173.337 175.328 0.025 0.000 1.401 119 H CA -1.576 54.460 56.048 -0.019 0.000 1.168 119 H CB 0.978 30.748 29.762 0.013 0.000 1.935 119 H HN 0.072 nan 8.280 nan 0.000 0.538 120 P HA -0.137 nan 4.420 nan 0.000 0.215 120 P C 1.854 179.206 177.300 0.087 0.000 1.153 120 P CA 1.371 64.428 63.100 -0.071 0.000 0.853 120 P CB 0.088 31.643 31.700 -0.241 0.000 0.788 121 G N 0.665 109.511 108.800 0.077 0.000 2.553 121 G HA2 -0.254 -7.834 3.960 -19.234 0.000 0.218 121 G HA3 -0.254 -7.834 3.960 -19.234 0.000 0.218 121 G C 1.220 176.196 174.900 0.125 0.000 1.195 121 G CA 1.205 46.359 45.100 0.089 0.000 0.779 121 G HN 0.209 nan 8.290 nan 0.000 0.577 122 D N -1.092 119.419 120.400 0.185 0.000 2.342 122 D HA 0.168 -6.732 4.640 -19.234 0.000 0.221 122 D C -0.482 176.014 176.300 0.327 0.000 1.101 122 D CA -0.265 53.866 54.000 0.218 0.000 0.837 122 D CB 0.225 41.176 40.800 0.251 0.000 0.938 122 D HN 0.181 nan 8.370 nan 0.000 0.508 123 F N 0.403 120.429 119.950 0.126 0.000 2.577 123 F HA 0.416 -6.596 4.527 -19.232 0.000 0.342 123 F C 0.737 176.643 175.800 0.176 0.000 1.479 123 F CA -0.744 57.344 58.000 0.148 0.000 1.110 123 F CB 0.414 39.523 39.000 0.182 0.000 1.306 123 F HN -0.200 nan 8.300 nan 0.000 0.554 124 G N 0.521 109.309 108.800 -0.020 0.000 2.494 124 G HA2 0.389 -7.191 3.960 -19.234 0.000 0.270 124 G HA3 0.389 -7.191 3.960 -19.234 0.000 0.270 124 G C 1.102 175.879 174.900 -0.205 0.000 1.423 124 G CA -0.010 45.062 45.100 -0.048 0.000 1.055 124 G HN 0.476 nan 8.290 nan 0.000 0.536 125 A N -0.689 122.047 122.820 -0.140 0.000 1.940 125 A HA -0.079 -7.299 4.320 -19.234 0.000 0.219 125 A C 2.000 179.476 177.584 -0.180 0.000 1.176 125 A CA 2.414 54.355 52.037 -0.161 0.000 0.631 125 A CB -0.541 18.399 19.000 -0.100 0.000 0.814 125 A HN 0.496 nan 8.150 nan 0.000 0.446 126 D N -0.041 120.270 120.400 -0.149 0.000 2.097 126 D HA 0.003 -6.897 4.640 -19.234 0.000 0.197 126 D C 2.274 178.470 176.300 -0.174 0.000 0.984 126 D CA 1.625 55.546 54.000 -0.131 0.000 0.826 126 D CB -0.526 40.221 40.800 -0.088 0.000 0.973 126 D HN 0.407 nan 8.370 nan 0.000 0.460 127 A N 0.684 123.371 122.820 -0.222 0.000 1.898 127 A HA -0.222 -7.442 4.320 -19.234 0.000 0.216 127 A C 2.106 179.401 177.584 -0.482 0.000 1.181 127 A CA 1.435 53.319 52.037 -0.255 0.000 0.620 127 A CB -0.614 18.272 19.000 -0.189 0.000 0.819 127 A HN 0.211 nan 8.150 nan 0.000 0.442 128 Q N -0.735 118.600 119.800 -0.774 0.000 2.050 128 Q HA -0.122 -7.323 4.340 -19.234 0.000 0.202 128 Q C 2.248 178.110 176.000 -0.230 0.000 0.980 128 Q CA 1.293 56.714 55.803 -0.637 0.000 0.840 128 Q CB -0.497 27.929 28.738 -0.519 0.000 0.898 128 Q HN 0.679 nan 8.270 nan 0.000 0.424 129 G N 0.786 109.469 108.800 -0.196 0.000 2.440 129 G HA2 -0.262 -7.842 3.960 -19.234 0.000 0.218 129 G HA3 -0.262 -7.842 3.960 -19.234 0.000 0.218 129 G C 1.500 176.324 174.900 -0.126 0.000 1.154 129 G CA 0.968 45.992 45.100 -0.127 0.000 0.767 129 G HN 0.427 nan 8.290 nan 0.000 0.552 130 A N 0.209 122.940 122.820 -0.149 0.000 1.877 130 A HA 0.021 -7.199 4.320 -19.234 0.000 0.216 130 A C 2.335 179.829 177.584 -0.149 0.000 1.186 130 A CA 2.261 54.188 52.037 -0.184 0.000 0.620 130 A CB -0.389 18.511 19.000 -0.167 0.000 0.822 130 A HN 0.380 nan 8.150 nan 0.000 0.443 131 M N 0.466 120.053 119.600 -0.021 0.000 2.117 131 M HA -0.118 -7.178 4.480 -19.234 0.000 0.262 131 M C 1.555 177.890 176.300 0.059 0.000 1.065 131 M CA 1.664 57.021 55.300 0.095 0.000 1.114 131 M CB -0.745 32.075 32.600 0.368 0.000 1.361 131 M HN 0.408 nan 8.290 nan 0.000 0.408 132 N N 0.387 119.109 118.700 0.038 0.000 2.069 132 N HA -0.175 -6.976 4.740 -19.234 0.000 0.191 132 N C 1.618 177.127 175.510 -0.002 0.000 1.031 132 N CA 1.600 54.670 53.050 0.033 0.000 0.852 132 N CB -0.297 38.199 38.487 0.015 0.000 1.018 132 N HN 0.493 nan 8.380 nan 0.000 0.423 133 K N 0.704 121.065 120.400 -0.066 0.000 2.057 133 K HA 0.004 -7.216 4.320 -19.234 0.000 0.207 133 K C 2.114 178.659 176.600 -0.092 0.000 1.049 133 K CA 1.239 57.467 56.287 -0.098 0.000 0.931 133 K CB -0.132 32.261 32.500 -0.178 0.000 0.714 133 K HN 0.121 nan 8.250 nan 0.000 0.440 134 A N 1.378 124.110 122.820 -0.146 0.000 1.902 134 A HA -0.115 -7.336 4.320 -19.234 0.000 0.217 134 A C 2.112 179.748 177.584 0.087 0.000 1.181 134 A CA 1.226 53.214 52.037 -0.082 0.000 0.623 134 A CB -0.587 18.337 19.000 -0.125 0.000 0.818 134 A HN 0.153 nan 8.150 nan 0.000 0.443 135 L N -0.975 120.300 121.223 0.086 0.000 2.141 135 L HA -0.158 -7.358 4.340 -19.234 0.000 0.209 135 L C 2.605 179.610 176.870 0.224 0.000 1.094 135 L CA 1.575 56.532 54.840 0.194 0.000 0.763 135 L CB -0.442 41.715 42.059 0.163 0.000 0.908 135 L HN 0.593 nan 8.230 nan 0.000 0.437 136 E N 0.768 121.037 120.200 0.114 0.000 2.051 136 E HA -0.231 -7.422 4.350 -19.234 0.000 0.192 136 E C 2.370 179.014 176.600 0.072 0.000 0.991 136 E CA 1.134 57.576 56.400 0.070 0.000 0.799 136 E CB -0.013 29.705 29.700 0.030 0.000 0.748 136 E HN 0.431 nan 8.360 nan 0.000 0.449 137 L N 0.260 121.543 121.223 0.100 0.000 2.046 137 L HA -0.173 -7.374 4.340 -19.234 0.000 0.208 137 L C 2.521 179.486 176.870 0.159 0.000 1.077 137 L CA 1.244 56.159 54.840 0.126 0.000 0.747 137 L CB -0.577 41.582 42.059 0.167 0.000 0.896 137 L HN 0.271 nan 8.230 nan 0.000 0.432 138 F N 1.146 121.124 119.950 0.047 0.000 2.091 138 F HA -0.264 -7.288 4.527 -19.251 0.000 0.299 138 F C 2.690 178.498 175.800 0.014 0.000 1.103 138 F CA 1.651 59.670 58.000 0.032 0.000 1.228 138 F CB -0.328 38.681 39.000 0.014 0.000 0.984 138 F HN -0.115 nan 8.300 nan 0.000 0.477 139 R N 0.439 120.775 120.500 -0.272 0.000 2.075 139 R HA -0.123 -7.323 4.340 -19.234 0.000 0.232 139 R C 2.292 178.420 176.300 -0.287 0.000 1.126 139 R CA 1.649 57.501 56.100 -0.413 0.000 0.963 139 R CB -0.434 29.755 30.300 -0.185 0.000 0.858 139 R HN 0.334 nan 8.270 nan 0.000 0.435 140 K N 0.492 120.809 120.400 -0.139 0.000 2.063 140 K HA -0.198 -7.419 4.320 -19.234 0.000 0.208 140 K C 1.756 178.298 176.600 -0.097 0.000 1.048 140 K CA 1.726 57.956 56.287 -0.095 0.000 0.928 140 K CB -0.216 32.268 32.500 -0.027 0.000 0.713 140 K HN 0.089 nan 8.250 nan 0.000 0.442 141 D N 0.989 121.355 120.400 -0.057 0.000 2.104 141 D HA -0.164 -7.065 4.640 -19.234 0.000 0.194 141 D C 1.770 178.010 176.300 -0.100 0.000 0.994 141 D CA 1.048 55.039 54.000 -0.013 0.000 0.830 141 D CB 0.067 40.923 40.800 0.095 0.000 0.959 141 D HN -0.029 nan 8.370 nan 0.000 0.452 142 I N 0.931 121.355 120.570 -0.243 0.000 2.179 142 I HA -0.192 -7.562 4.170 -19.234 0.000 0.242 142 I C 2.526 178.452 176.117 -0.318 0.000 1.088 142 I CA 1.189 62.321 61.300 -0.280 0.000 1.357 142 I CB -1.601 36.108 38.000 -0.485 0.000 1.051 142 I HN 0.044 nan 8.210 nan 0.000 0.409 143 A N 0.922 123.529 122.820 -0.354 0.000 1.940 143 A HA -0.138 -7.359 4.320 -19.234 0.000 0.219 143 A C 2.580 180.089 177.584 -0.125 0.000 1.176 143 A CA 2.031 53.885 52.037 -0.305 0.000 0.631 143 A CB -0.745 18.115 19.000 -0.232 0.000 0.814 143 A HN 0.428 nan 8.150 nan 0.000 0.446 144 A N -0.109 122.652 122.820 -0.097 0.000 1.902 144 A HA -0.171 -7.392 4.320 -19.234 0.000 0.217 144 A C 2.107 179.678 177.584 -0.022 0.000 1.181 144 A CA 1.830 53.830 52.037 -0.061 0.000 0.623 144 A CB -0.423 18.528 19.000 -0.082 0.000 0.818 144 A HN 0.568 nan 8.150 nan 0.000 0.443 145 K N -1.443 118.966 120.400 0.015 0.000 2.026 145 K HA -0.147 -7.368 4.320 -19.234 0.000 0.208 145 K C 1.901 178.570 176.600 0.115 0.000 1.048 145 K CA 1.662 57.989 56.287 0.067 0.000 0.929 145 K CB -0.410 32.168 32.500 0.130 0.000 0.713 145 K HN 0.524 nan 8.250 nan 0.000 0.439 146 Y N 1.690 121.956 120.300 -0.056 0.000 2.165 146 Y HA -0.211 -7.211 4.550 -19.250 0.000 0.286 146 Y C 2.386 178.211 175.900 -0.125 0.000 1.155 146 Y CA 0.985 59.056 58.100 -0.047 0.000 1.164 146 Y CB -0.565 37.914 38.460 0.031 0.000 0.978 146 Y HN 0.054 nan 8.280 nan 0.000 0.513 147 K N 0.535 120.981 120.400 0.078 0.000 2.026 147 K HA -0.254 -7.475 4.320 -19.234 0.000 0.208 147 K C 2.135 178.696 176.600 -0.066 0.000 1.048 147 K CA 1.885 58.169 56.287 -0.004 0.000 0.929 147 K CB -0.229 32.263 32.500 -0.014 0.000 0.713 147 K HN 0.320 nan 8.250 nan 0.000 0.439 148 E N 0.214 120.368 120.200 -0.077 0.000 2.118 148 E HA -0.157 -7.348 4.350 -19.234 0.000 0.195 148 E C 1.654 178.152 176.600 -0.170 0.000 0.992 148 E CA 1.179 57.518 56.400 -0.102 0.000 0.804 148 E CB 0.074 29.724 29.700 -0.083 0.000 0.741 148 E HN 0.375 nan 8.360 nan 0.000 0.458 149 L N -1.213 119.831 121.223 -0.299 0.000 2.585 149 L HA 0.279 -6.921 4.340 -19.234 0.000 0.226 149 L C 1.131 177.649 176.870 -0.587 0.000 1.113 149 L CA 0.254 54.782 54.840 -0.520 0.000 0.876 149 L CB 0.506 42.054 42.059 -0.852 0.000 1.072 149 L HN 0.327 nan 8.230 nan 0.000 0.468 150 G N -0.332 108.238 108.800 -0.384 0.000 2.204 150 G HA2 -0.267 -7.847 3.960 -19.234 0.000 0.244 150 G HA3 -0.267 -7.847 3.960 -19.234 0.000 0.244 150 G C -0.480 174.388 174.900 -0.053 0.000 1.062 150 G CA -0.448 44.541 45.100 -0.185 0.000 0.798 150 G HN 0.125 nan 8.290 nan 0.000 0.496 151 Y N -0.936 119.308 120.300 -0.094 0.000 2.387 151 Y HA 0.704 -6.281 4.550 -19.225 0.000 0.336 151 Y C 0.484 176.346 175.900 -0.063 0.000 1.067 151 Y CA -2.407 55.581 58.100 -0.188 0.000 1.114 151 Y CB 1.524 39.670 38.460 -0.523 0.000 1.208 151 Y HN 0.210 nan 8.280 nan 0.000 0.458 152 Q N 1.505 121.375 119.800 0.117 0.000 2.295 152 Q HA 0.527 -6.674 4.340 -19.234 0.000 0.259 152 Q C -0.041 176.099 176.000 0.233 0.000 0.976 152 Q CA -0.087 55.794 55.803 0.130 0.000 0.923 152 Q CB 0.899 29.672 28.738 0.058 0.000 1.185 152 Q HN 0.912 nan 8.270 nan 0.000 0.410 153 G N 0.000 108.978 108.800 0.297 0.000 5.446 153 G HA2 0.000 -7.580 3.960 -19.234 0.000 0.244 153 G HA3 0.000 -7.580 3.960 -19.234 0.000 0.244 153 G CA 0.000 45.246 45.100 0.243 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925