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 2spo_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIV IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI DATA SEQUENCE PIKYLEFISE 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 0.000 176.300 176.300 0.000 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 1 V N 1.880 121.789 119.914 -0.009 0.000 2.668 1 V HA 0.505 4.625 4.120 -0.001 0.000 0.304 1 V C -0.908 175.170 176.094 -0.027 0.000 1.071 1 V CA -0.568 61.738 62.300 0.010 0.000 0.894 1 V CB 2.053 33.887 31.823 0.019 0.000 1.008 1 V HN 0.719 nan 8.190 nan 0.000 0.425 2 L N 3.653 124.843 121.223 -0.056 0.000 2.418 2 L HA 0.566 4.905 4.340 -0.001 0.000 0.265 2 L C 0.941 177.757 176.870 -0.090 0.000 1.143 2 L CA 0.741 55.428 54.840 -0.255 0.000 0.809 2 L CB 1.701 43.229 42.059 -0.885 0.000 1.124 2 L HN 0.903 nan 8.230 nan 0.000 0.456 3 S N 0.260 115.900 115.700 -0.101 0.000 2.669 3 S HA 0.207 4.676 4.470 -0.001 0.000 0.270 3 S C 0.898 175.563 174.600 0.107 0.000 1.225 3 S CA -0.291 57.921 58.200 0.020 0.000 0.991 3 S CB 1.004 64.200 63.200 -0.007 0.000 0.987 3 S HN 0.615 nan 8.310 nan 0.000 0.552 4 E N 1.254 121.554 120.200 0.166 0.000 2.153 4 E HA -0.007 4.342 4.350 -0.001 0.000 0.194 4 E C 1.922 178.616 176.600 0.157 0.000 0.988 4 E CA 1.784 58.318 56.400 0.223 0.000 0.811 4 E CB -1.100 28.685 29.700 0.143 0.000 0.746 4 E HN 0.844 nan 8.360 nan 0.000 0.466 5 G N 0.121 108.965 108.800 0.074 0.000 2.408 5 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.217 5 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.217 5 G C 1.402 176.314 174.900 0.020 0.000 1.150 5 G CA 0.722 45.848 45.100 0.043 0.000 0.776 5 G HN 0.341 nan 8.290 nan 0.000 0.542 6 E N -0.409 119.764 120.200 -0.044 0.000 2.072 6 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 6 E C 2.185 178.711 176.600 -0.123 0.000 0.985 6 E CA 0.609 56.926 56.400 -0.138 0.000 0.801 6 E CB -0.190 29.348 29.700 -0.270 0.000 0.750 6 E HN 0.694 nan 8.360 nan 0.000 0.452 7 W N 1.419 122.731 121.300 0.020 0.000 2.363 7 W HA -0.171 4.488 4.660 -0.001 0.000 0.296 7 W C 2.516 179.062 176.519 0.044 0.000 1.212 7 W CA 0.284 57.643 57.345 0.024 0.000 1.260 7 W CB 0.096 29.567 29.460 0.018 0.000 1.131 7 W HN 0.065 nan 8.180 nan 0.000 0.530 8 Q N 0.196 120.145 119.800 0.249 0.000 2.124 8 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 8 Q C 2.209 178.322 176.000 0.188 0.000 0.977 8 Q CA 1.248 57.166 55.803 0.192 0.000 0.850 8 Q CB -0.904 27.910 28.738 0.126 0.000 0.901 8 Q HN 0.455 nan 8.270 nan 0.000 0.429 9 L N -0.292 121.013 121.223 0.137 0.000 2.141 9 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 9 L C 2.350 179.338 176.870 0.198 0.000 1.094 9 L CA 0.558 55.483 54.840 0.141 0.000 0.763 9 L CB -0.295 41.798 42.059 0.057 0.000 0.908 9 L HN 0.018 nan 8.230 nan 0.000 0.437 10 V N -0.101 119.922 119.914 0.181 0.000 2.379 10 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 10 V C 2.170 178.423 176.094 0.265 0.000 1.044 10 V CA 1.368 63.797 62.300 0.215 0.000 1.036 10 V CB -0.166 31.763 31.823 0.178 0.000 0.664 10 V HN 0.347 nan 8.190 nan 0.000 0.453 11 L N -0.639 120.744 121.223 0.267 0.000 2.395 11 L HA -0.064 4.275 4.340 -0.001 0.000 0.218 11 L C 2.387 179.378 176.870 0.201 0.000 1.130 11 L CA 0.959 55.943 54.840 0.241 0.000 0.826 11 L CB -0.609 41.566 42.059 0.195 0.000 0.941 11 L HN 0.459 nan 8.230 nan 0.000 0.451 12 H N -0.551 118.601 119.070 0.137 0.000 2.403 12 H HA -0.107 4.449 4.556 -0.001 0.000 0.298 12 H C 2.069 177.432 175.328 0.060 0.000 1.059 12 H CA 1.575 57.676 56.048 0.088 0.000 1.363 12 H CB 0.223 30.031 29.762 0.077 0.000 1.410 12 H HN 0.039 nan 8.280 nan 0.000 0.528 13 V N 0.151 120.080 119.914 0.025 0.000 2.591 13 V HA -0.121 3.999 4.120 -0.001 0.000 0.249 13 V C 2.009 177.984 176.094 -0.198 0.000 1.053 13 V CA 1.391 63.627 62.300 -0.107 0.000 1.068 13 V CB -0.537 31.360 31.823 0.123 0.000 0.689 13 V HN 0.695 nan 8.190 nan 0.000 0.462 14 W N 0.479 121.674 121.300 -0.176 0.000 2.374 14 W HA -0.149 4.511 4.660 -0.001 0.000 0.288 14 W C 2.214 178.597 176.519 -0.228 0.000 1.218 14 W CA 1.430 58.660 57.345 -0.191 0.000 1.245 14 W CB -0.154 29.253 29.460 -0.087 0.000 1.126 14 W HN 0.427 nan 8.180 nan 0.000 0.545 15 A N 0.572 123.309 122.820 -0.138 0.000 2.015 15 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 15 A C 1.955 179.359 177.584 -0.301 0.000 1.163 15 A CA 1.313 53.239 52.037 -0.186 0.000 0.646 15 A CB -0.438 18.482 19.000 -0.134 0.000 0.806 15 A HN 0.053 nan 8.150 nan 0.000 0.448 16 K N -0.282 119.872 120.400 -0.411 0.000 2.044 16 K HA 0.016 4.335 4.320 -0.001 0.000 0.204 16 K C 1.977 178.284 176.600 -0.487 0.000 1.049 16 K CA 1.151 57.201 56.287 -0.395 0.000 0.945 16 K CB -1.171 31.016 32.500 -0.522 0.000 0.724 16 K HN 0.302 nan 8.250 nan 0.000 0.440 17 V N 2.387 121.792 119.914 -0.847 0.000 2.282 17 V HA -0.243 3.877 4.120 -0.001 0.000 0.249 17 V C 1.959 177.524 176.094 -0.883 0.000 1.057 17 V CA 1.839 63.371 62.300 -1.280 0.000 1.032 17 V CB -0.510 30.356 31.823 -1.595 0.000 0.645 17 V HN 0.408 nan 8.190 nan 0.000 0.447 18 E N -0.118 119.658 120.200 -0.706 0.000 2.463 18 E HA -0.096 4.254 4.350 -0.001 0.000 0.201 18 E C 2.056 178.522 176.600 -0.224 0.000 1.045 18 E CA 0.770 56.925 56.400 -0.408 0.000 0.872 18 E CB -0.200 29.329 29.700 -0.285 0.000 0.797 18 E HN 0.647 nan 8.360 nan 0.000 0.538 19 A N 1.234 123.934 122.820 -0.199 0.000 2.119 19 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 19 A C 0.917 178.475 177.584 -0.043 0.000 1.152 19 A CA 0.727 52.710 52.037 -0.090 0.000 0.708 19 A CB 0.384 19.353 19.000 -0.051 0.000 0.805 19 A HN 0.071 nan 8.150 nan 0.000 0.460 20 D N -1.123 119.263 120.400 -0.024 0.000 2.714 20 D HA 0.288 4.927 4.640 -0.001 0.000 0.264 20 D C 0.668 177.023 176.300 0.091 0.000 1.231 20 D CA -0.234 53.799 54.000 0.055 0.000 0.802 20 D CB 0.362 41.224 40.800 0.103 0.000 1.319 20 D HN -0.124 nan 8.370 nan 0.000 0.528 21 V N 1.539 121.437 119.914 -0.028 0.000 2.343 21 V HA -0.161 3.958 4.120 -0.001 0.000 0.247 21 V C 2.569 178.664 176.094 0.001 0.000 1.051 21 V CA 2.207 64.474 62.300 -0.055 0.000 1.036 21 V CB -0.641 31.141 31.823 -0.068 0.000 0.654 21 V HN 0.551 nan 8.190 nan 0.000 0.451 22 A N 0.524 123.344 122.820 -0.001 0.000 1.898 22 A HA -0.048 4.272 4.320 -0.001 0.000 0.216 22 A C 2.414 179.987 177.584 -0.019 0.000 1.181 22 A CA 1.843 53.874 52.037 -0.009 0.000 0.620 22 A CB -1.164 17.830 19.000 -0.012 0.000 0.819 22 A HN 0.520 nan 8.150 nan 0.000 0.442 23 G N -1.277 107.511 108.800 -0.020 0.000 2.418 23 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 23 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 23 G C 1.398 176.222 174.900 -0.127 0.000 1.158 23 G CA 1.281 46.330 45.100 -0.085 0.000 0.771 23 G HN 0.681 nan 8.290 nan 0.000 0.545 24 H N 0.016 119.026 119.070 -0.101 0.000 2.389 24 H HA 0.071 4.626 4.556 -0.001 0.000 0.299 24 H C 2.819 178.089 175.328 -0.098 0.000 1.081 24 H CA 1.268 57.251 56.048 -0.108 0.000 1.345 24 H CB -0.224 29.444 29.762 -0.158 0.000 1.393 24 H HN 0.350 nan 8.280 nan 0.000 0.520 25 G N -0.100 108.718 108.800 0.031 0.000 2.422 25 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.218 25 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.218 25 G C 1.580 176.437 174.900 -0.071 0.000 1.146 25 G CA 0.744 45.831 45.100 -0.021 0.000 0.769 25 G HN 0.408 nan 8.290 nan 0.000 0.547 26 Q N 0.001 119.754 119.800 -0.079 0.000 2.050 26 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 26 Q C 2.079 178.007 176.000 -0.121 0.000 0.980 26 Q CA 1.678 57.414 55.803 -0.110 0.000 0.840 26 Q CB -0.102 28.579 28.738 -0.095 0.000 0.898 26 Q HN 0.321 nan 8.270 nan 0.000 0.424 27 D N 0.308 120.644 120.400 -0.107 0.000 2.123 27 D HA -0.168 4.471 4.640 -0.001 0.000 0.196 27 D C 1.818 178.068 176.300 -0.083 0.000 0.992 27 D CA 1.170 55.112 54.000 -0.097 0.000 0.833 27 D CB -0.162 40.569 40.800 -0.114 0.000 0.954 27 D HN 0.331 nan 8.370 nan 0.000 0.455 28 I N 0.062 120.591 120.570 -0.068 0.000 2.179 28 I HA -0.224 3.945 4.170 -0.001 0.000 0.242 28 I C 2.327 178.348 176.117 -0.160 0.000 1.088 28 I CA 0.647 61.913 61.300 -0.058 0.000 1.357 28 I CB -0.090 37.907 38.000 -0.005 0.000 1.051 28 I HN -0.095 nan 8.210 nan 0.000 0.409 29 V N 0.915 120.677 119.914 -0.253 0.000 2.427 29 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 29 V C 2.235 177.926 176.094 -0.671 0.000 1.051 29 V CA 1.690 63.667 62.300 -0.538 0.000 1.048 29 V CB -0.372 31.131 31.823 -0.534 0.000 0.666 29 V HN 0.341 nan 8.190 nan 0.000 0.456 30 I N -0.202 120.167 120.570 -0.336 0.000 2.286 30 I HA -0.192 3.978 4.170 -0.001 0.000 0.245 30 I C 2.720 178.758 176.117 -0.131 0.000 1.104 30 I CA 1.213 62.408 61.300 -0.175 0.000 1.397 30 I CB -0.328 37.613 38.000 -0.100 0.000 1.072 30 I HN 0.239 nan 8.210 nan 0.000 0.417 31 R N 1.524 121.940 120.500 -0.140 0.000 2.091 31 R HA -0.210 4.130 4.340 -0.001 0.000 0.238 31 R C 2.124 178.356 176.300 -0.115 0.000 1.136 31 R CA 1.741 57.767 56.100 -0.124 0.000 0.959 31 R CB -0.961 29.284 30.300 -0.092 0.000 0.856 31 R HN 0.275 nan 8.270 nan 0.000 0.437 32 L N -0.297 120.844 121.223 -0.136 0.000 1.994 32 L HA -0.077 4.262 4.340 -0.001 0.000 0.208 32 L C 1.899 178.816 176.870 0.077 0.000 1.071 32 L CA 1.843 56.658 54.840 -0.041 0.000 0.745 32 L CB -0.731 41.243 42.059 -0.142 0.000 0.892 32 L HN 0.146 nan 8.230 nan 0.000 0.431 33 F N 0.247 120.176 119.950 -0.036 0.000 2.216 33 F HA -0.139 4.387 4.527 -0.002 0.000 0.300 33 F C 2.418 178.166 175.800 -0.086 0.000 1.085 33 F CA 1.048 59.016 58.000 -0.053 0.000 1.326 33 F CB -1.111 37.838 39.000 -0.085 0.000 1.027 33 F HN 0.126 nan 8.300 nan 0.000 0.497 34 K N -0.117 120.331 120.400 0.080 0.000 2.007 34 K HA -0.076 4.244 4.320 -0.001 0.000 0.206 34 K C 2.296 178.823 176.600 -0.122 0.000 1.047 34 K CA 1.479 57.749 56.287 -0.029 0.000 0.937 34 K CB -0.516 31.945 32.500 -0.065 0.000 0.718 34 K HN 0.121 nan 8.250 nan 0.000 0.438 35 S N 0.251 115.825 115.700 -0.210 0.000 2.348 35 S HA -0.105 4.364 4.470 -0.001 0.000 0.221 35 S C 0.691 174.896 174.600 -0.658 0.000 1.033 35 S CA 1.052 58.973 58.200 -0.465 0.000 1.010 35 S CB -0.170 62.678 63.200 -0.587 0.000 0.891 35 S HN 0.330 nan 8.310 nan 0.000 0.442 36 H N 0.209 119.167 119.070 -0.187 0.000 2.645 36 H HA 0.272 4.828 4.556 -0.001 0.000 0.257 36 H C -2.265 173.021 175.328 -0.071 0.000 1.269 36 H CA -1.922 53.983 56.048 -0.238 0.000 1.409 36 H CB 0.915 30.384 29.762 -0.489 0.000 1.434 36 H HN 0.221 nan 8.280 nan 0.000 0.505 37 P HA -0.159 nan 4.420 nan 0.000 0.220 37 P C 1.671 178.994 177.300 0.039 0.000 1.148 37 P CA 0.908 64.023 63.100 0.025 0.000 0.803 37 P CB 0.418 32.111 31.700 -0.013 0.000 0.782 38 E N 0.274 120.508 120.200 0.057 0.000 2.265 38 E HA -0.163 4.186 4.350 -0.001 0.000 0.196 38 E C 1.275 177.915 176.600 0.066 0.000 0.996 38 E CA 1.887 58.338 56.400 0.085 0.000 0.832 38 E CB -1.543 28.247 29.700 0.150 0.000 0.756 38 E HN 0.317 nan 8.360 nan 0.000 0.491 39 T N -0.628 113.932 114.554 0.010 0.000 2.995 39 T HA -0.070 4.279 4.350 -0.001 0.000 0.269 39 T C 1.904 176.798 174.700 0.324 0.000 1.091 39 T CA 0.720 62.858 62.100 0.063 0.000 1.128 39 T CB -0.278 68.678 68.868 0.146 0.000 0.891 39 T HN 0.113 nan 8.240 nan 0.000 0.492 40 L N 1.443 122.727 121.223 0.102 0.000 2.191 40 L HA 0.048 4.388 4.340 -0.001 0.000 0.212 40 L C 2.299 179.209 176.870 0.067 0.000 1.103 40 L CA 1.635 56.356 54.840 -0.199 0.000 0.769 40 L CB -0.796 40.943 42.059 -0.535 0.000 0.908 40 L HN 0.115 nan 8.230 nan 0.000 0.438 41 E N -0.129 120.131 120.200 0.101 0.000 2.265 41 E HA -0.169 4.180 4.350 -0.001 0.000 0.196 41 E C 1.889 178.572 176.600 0.138 0.000 0.996 41 E CA 0.574 57.039 56.400 0.108 0.000 0.832 41 E CB -0.161 29.605 29.700 0.112 0.000 0.756 41 E HN 0.473 nan 8.360 nan 0.000 0.491 42 K N -0.041 120.476 120.400 0.196 0.000 2.439 42 K HA -0.001 4.318 4.320 -0.001 0.000 0.197 42 K C 0.156 176.689 176.600 -0.111 0.000 1.041 42 K CA 0.193 56.514 56.287 0.057 0.000 0.970 42 K CB -0.085 32.447 32.500 0.053 0.000 0.773 42 K HN 0.070 nan 8.250 nan 0.000 0.479 43 F N 1.469 121.442 119.950 0.038 0.000 2.303 43 F HA 0.128 4.654 4.527 -0.001 0.000 0.368 43 F C 0.995 176.727 175.800 -0.113 0.000 1.105 43 F CA -0.715 57.259 58.000 -0.043 0.000 1.153 43 F CB 1.079 40.124 39.000 0.075 0.000 1.362 43 F HN -0.158 nan 8.300 nan 0.000 0.511 44 D N 1.231 121.626 120.400 -0.009 0.000 2.263 44 D HA -0.125 4.514 4.640 -0.001 0.000 0.208 44 D C 2.255 178.509 176.300 -0.077 0.000 0.971 44 D CA 1.051 55.034 54.000 -0.027 0.000 0.867 44 D CB 0.042 40.813 40.800 -0.048 0.000 0.929 44 D HN 0.473 nan 8.370 nan 0.000 0.492 45 R N -0.801 119.560 120.500 -0.232 0.000 2.075 45 R HA -0.054 4.285 4.340 -0.001 0.000 0.232 45 R C 1.002 177.093 176.300 -0.347 0.000 1.126 45 R CA 0.960 56.788 56.100 -0.454 0.000 0.963 45 R CB 0.030 29.735 30.300 -0.991 0.000 0.858 45 R HN 0.143 nan 8.270 nan 0.000 0.435 46 F N 0.261 120.313 119.950 0.171 0.000 2.682 46 F HA 0.180 4.707 4.527 -0.001 0.000 0.308 46 F C 1.353 177.093 175.800 -0.100 0.000 1.093 46 F CA -0.222 57.788 58.000 0.015 0.000 1.244 46 F CB 0.191 39.086 39.000 -0.175 0.000 1.052 46 F HN -0.042 nan 8.300 nan 0.000 0.573 47 K N 0.498 120.988 120.400 0.150 0.000 2.442 47 K HA -0.153 4.167 4.320 -0.001 0.000 0.198 47 K C 1.565 178.185 176.600 0.033 0.000 1.042 47 K CA 1.577 57.888 56.287 0.039 0.000 0.958 47 K CB -0.728 31.807 32.500 0.057 0.000 0.766 47 K HN 0.351 nan 8.250 nan 0.000 0.474 48 H N 1.210 120.281 119.070 0.001 0.000 2.495 48 H HA 0.090 4.646 4.556 -0.001 0.000 0.287 48 H C 0.561 175.889 175.328 -0.000 0.000 1.033 48 H CA -0.072 55.977 56.048 0.001 0.000 1.307 48 H CB -0.839 28.928 29.762 0.009 0.000 1.401 48 H HN 0.099 nan 8.280 nan 0.000 0.555 49 L N 1.956 122.812 121.223 -0.612 0.000 2.559 49 L HA -0.021 4.318 4.340 -0.001 0.000 0.274 49 L C 1.225 177.979 176.870 -0.192 0.000 1.205 49 L CA 0.338 54.931 54.840 -0.412 0.000 0.907 49 L CB 0.654 42.486 42.059 -0.378 0.000 1.153 49 L HN 0.182 nan 8.230 nan 0.000 0.490 50 K N 0.907 121.237 120.400 -0.116 0.000 2.287 50 K HA 0.090 4.410 4.320 -0.001 0.000 0.199 50 K C 0.697 177.261 176.600 -0.061 0.000 1.061 50 K CA 0.556 56.801 56.287 -0.070 0.000 0.976 50 K CB 0.508 32.987 32.500 -0.036 0.000 0.898 50 K HN 0.806 nan 8.250 nan 0.000 0.492 51 T N -2.257 112.262 114.554 -0.058 0.000 2.910 51 T HA 0.202 4.551 4.350 -0.001 0.000 0.287 51 T C 0.803 175.476 174.700 -0.045 0.000 1.050 51 T CA -0.875 61.198 62.100 -0.044 0.000 1.011 51 T CB 2.211 71.059 68.868 -0.033 0.000 1.195 51 T HN 0.081 nan 8.240 nan 0.000 0.540 52 E N -0.038 120.141 120.200 -0.035 0.000 2.208 52 E HA -0.014 4.335 4.350 -0.001 0.000 0.193 52 E C 2.087 178.665 176.600 -0.036 0.000 0.988 52 E CA 0.928 57.309 56.400 -0.033 0.000 0.828 52 E CB -0.443 29.238 29.700 -0.031 0.000 0.763 52 E HN 0.737 nan 8.360 nan 0.000 0.478 53 A N 1.110 123.910 122.820 -0.033 0.000 1.929 53 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 53 A C 1.885 179.450 177.584 -0.032 0.000 1.176 53 A CA 1.264 53.282 52.037 -0.030 0.000 0.628 53 A CB -0.331 18.655 19.000 -0.024 0.000 0.816 53 A HN 0.291 nan 8.150 nan 0.000 0.444 54 E N -0.541 119.637 120.200 -0.036 0.000 2.106 54 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 54 E C 2.031 178.599 176.600 -0.054 0.000 0.984 54 E CA 1.329 57.705 56.400 -0.040 0.000 0.806 54 E CB -0.278 29.390 29.700 -0.054 0.000 0.750 54 E HN 0.650 nan 8.360 nan 0.000 0.458 55 M N 0.564 120.124 119.600 -0.066 0.000 2.117 55 M HA -0.189 4.291 4.480 -0.001 0.000 0.262 55 M C 2.126 178.381 176.300 -0.074 0.000 1.065 55 M CA 1.508 56.762 55.300 -0.077 0.000 1.114 55 M CB -0.115 32.459 32.600 -0.044 0.000 1.361 55 M HN -0.075 nan 8.290 nan 0.000 0.408 56 K N 0.076 120.442 120.400 -0.056 0.000 2.148 56 K HA -0.036 4.283 4.320 -0.001 0.000 0.204 56 K C 1.788 178.363 176.600 -0.042 0.000 1.050 56 K CA 1.299 57.554 56.287 -0.054 0.000 0.942 56 K CB -0.128 32.344 32.500 -0.046 0.000 0.724 56 K HN 0.285 nan 8.250 nan 0.000 0.446 57 A N 0.680 123.482 122.820 -0.030 0.000 2.238 57 A HA 0.019 4.338 4.320 -0.001 0.000 0.208 57 A C 0.870 178.453 177.584 -0.002 0.000 1.177 57 A CA 0.087 52.116 52.037 -0.014 0.000 0.804 57 A CB 0.070 19.067 19.000 -0.005 0.000 0.823 57 A HN 0.139 nan 8.150 nan 0.000 0.482 58 S N -0.169 115.523 115.700 -0.013 0.000 2.448 58 S HA 0.248 4.717 4.470 -0.001 0.000 0.279 58 S C 0.883 175.491 174.600 0.013 0.000 1.195 58 S CA -0.240 57.970 58.200 0.016 0.000 1.051 58 S CB 0.910 64.112 63.200 0.002 0.000 0.948 58 S HN 0.432 nan 8.310 nan 0.000 0.493 59 E N 4.026 124.252 120.200 0.045 0.000 2.072 59 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 59 E C 1.225 177.868 176.600 0.072 0.000 0.985 59 E CA 1.675 58.101 56.400 0.044 0.000 0.801 59 E CB -0.184 29.547 29.700 0.051 0.000 0.750 59 E HN 0.862 nan 8.360 nan 0.000 0.452 60 D N -0.779 119.699 120.400 0.130 0.000 2.106 60 D HA -0.192 4.448 4.640 -0.001 0.000 0.191 60 D C 1.759 178.180 176.300 0.202 0.000 0.997 60 D CA 1.172 55.309 54.000 0.229 0.000 0.834 60 D CB -0.175 40.849 40.800 0.374 0.000 0.956 60 D HN 0.161 nan 8.370 nan 0.000 0.448 61 L N 0.938 122.145 121.223 -0.028 0.000 2.042 61 L HA -0.160 4.179 4.340 -0.001 0.000 0.210 61 L C 2.032 178.809 176.870 -0.155 0.000 1.076 61 L CA 1.828 56.412 54.840 -0.427 0.000 0.749 61 L CB -0.534 41.177 42.059 -0.579 0.000 0.893 61 L HN -0.025 nan 8.230 nan 0.000 0.432 62 K N -0.384 119.974 120.400 -0.070 0.000 2.097 62 K HA -0.250 4.069 4.320 -0.001 0.000 0.205 62 K C 2.285 178.890 176.600 0.009 0.000 1.050 62 K CA 1.655 57.918 56.287 -0.040 0.000 0.938 62 K CB -0.166 32.318 32.500 -0.027 0.000 0.718 62 K HN 0.354 nan 8.250 nan 0.000 0.442 63 K N -0.363 120.074 120.400 0.062 0.000 2.097 63 K HA -0.236 4.083 4.320 -0.001 0.000 0.205 63 K C 2.074 178.751 176.600 0.129 0.000 1.050 63 K CA 1.738 58.081 56.287 0.094 0.000 0.938 63 K CB -0.254 32.320 32.500 0.124 0.000 0.718 63 K HN 0.263 nan 8.250 nan 0.000 0.442 64 H N -0.209 118.922 119.070 0.102 0.000 2.389 64 H HA 0.031 4.587 4.556 -0.001 0.000 0.299 64 H C 1.845 177.220 175.328 0.079 0.000 1.081 64 H CA 2.009 58.145 56.048 0.148 0.000 1.345 64 H CB -0.400 29.519 29.762 0.263 0.000 1.393 64 H HN 0.381 nan 8.280 nan 0.000 0.520 65 G N -0.300 108.473 108.800 -0.045 0.000 2.422 65 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.218 65 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.218 65 G C 1.817 176.670 174.900 -0.079 0.000 1.146 65 G CA 1.049 46.090 45.100 -0.098 0.000 0.769 65 G HN 0.375 nan 8.290 nan 0.000 0.547 66 V N 0.917 120.805 119.914 -0.042 0.000 2.343 66 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 66 V C 3.155 179.235 176.094 -0.024 0.000 1.051 66 V CA 2.335 64.624 62.300 -0.019 0.000 1.036 66 V CB -0.884 30.941 31.823 0.003 0.000 0.654 66 V HN 0.381 nan 8.190 nan 0.000 0.451 67 T N 0.033 114.556 114.554 -0.051 0.000 2.720 67 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 67 T C 1.942 176.600 174.700 -0.070 0.000 1.037 67 T CA 1.746 63.819 62.100 -0.046 0.000 1.144 67 T CB -0.261 68.580 68.868 -0.045 0.000 0.864 67 T HN 0.281 nan 8.240 nan 0.000 0.444 68 V N 1.476 121.288 119.914 -0.169 0.000 2.295 68 V HA -0.115 4.004 4.120 -0.001 0.000 0.246 68 V C 2.498 178.592 176.094 -0.001 0.000 1.049 68 V CA 1.521 63.769 62.300 -0.087 0.000 1.024 68 V CB -0.624 31.140 31.823 -0.098 0.000 0.648 68 V HN 0.450 nan 8.190 nan 0.000 0.447 69 L N -0.543 120.699 121.223 0.032 0.000 2.156 69 L HA -0.126 4.213 4.340 -0.001 0.000 0.208 69 L C 2.610 179.587 176.870 0.178 0.000 1.095 69 L CA 1.689 56.619 54.840 0.149 0.000 0.770 69 L CB -1.018 41.113 42.059 0.121 0.000 0.914 69 L HN 0.379 nan 8.230 nan 0.000 0.439 70 T N 0.253 114.863 114.554 0.094 0.000 2.708 70 T HA -0.171 4.178 4.350 -0.001 0.000 0.266 70 T C 2.034 176.769 174.700 0.059 0.000 1.037 70 T CA 1.435 63.589 62.100 0.090 0.000 1.146 70 T CB -0.182 68.718 68.868 0.053 0.000 0.865 70 T HN 0.442 nan 8.240 nan 0.000 0.435 71 A N 1.067 123.904 122.820 0.028 0.000 1.933 71 A HA 0.005 4.325 4.320 -0.001 0.000 0.218 71 A C 2.233 179.776 177.584 -0.068 0.000 1.175 71 A CA 1.201 53.238 52.037 -0.000 0.000 0.628 71 A CB -0.730 18.278 19.000 0.014 0.000 0.814 71 A HN 0.402 nan 8.150 nan 0.000 0.444 72 L N 0.040 121.200 121.223 -0.106 0.000 2.056 72 L HA 0.042 4.382 4.340 -0.001 0.000 0.207 72 L C 2.387 179.035 176.870 -0.371 0.000 1.078 72 L CA 2.178 56.845 54.840 -0.289 0.000 0.749 72 L CB -1.071 40.815 42.059 -0.288 0.000 0.901 72 L HN 0.291 nan 8.230 nan 0.000 0.433 73 G N -0.899 107.790 108.800 -0.184 0.000 2.440 73 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 73 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 73 G C 1.599 176.390 174.900 -0.182 0.000 1.154 73 G CA 0.801 45.771 45.100 -0.217 0.000 0.767 73 G HN 0.619 nan 8.290 nan 0.000 0.552 74 A N 0.306 123.080 122.820 -0.078 0.000 1.972 74 A HA 0.103 4.423 4.320 -0.001 0.000 0.219 74 A C 2.371 179.905 177.584 -0.084 0.000 1.169 74 A CA 1.166 53.169 52.037 -0.056 0.000 0.635 74 A CB -0.259 18.731 19.000 -0.016 0.000 0.810 74 A HN 0.408 nan 8.150 nan 0.000 0.446 75 I N -0.706 119.788 120.570 -0.126 0.000 2.333 75 I HA -0.155 4.014 4.170 -0.001 0.000 0.246 75 I C 2.195 178.248 176.117 -0.106 0.000 1.106 75 I CA 0.738 61.987 61.300 -0.085 0.000 1.411 75 I CB -0.181 37.730 38.000 -0.148 0.000 1.082 75 I HN 0.257 nan 8.210 nan 0.000 0.420 76 L N 0.434 121.512 121.223 -0.242 0.000 2.141 76 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 76 L C 2.210 178.927 176.870 -0.255 0.000 1.094 76 L CA 1.337 56.052 54.840 -0.208 0.000 0.763 76 L CB -0.512 41.300 42.059 -0.412 0.000 0.908 76 L HN 0.159 nan 8.230 nan 0.000 0.437 77 K N -0.323 119.940 120.400 -0.229 0.000 2.439 77 K HA -0.082 4.238 4.320 -0.001 0.000 0.197 77 K C 1.754 178.221 176.600 -0.221 0.000 1.041 77 K CA 0.415 56.590 56.287 -0.186 0.000 0.970 77 K CB 0.146 32.586 32.500 -0.101 0.000 0.773 77 K HN 0.057 nan 8.250 nan 0.000 0.479 78 K N 0.825 121.096 120.400 -0.215 0.000 2.366 78 K HA -0.000 4.319 4.320 -0.001 0.000 0.198 78 K C 0.137 176.522 176.600 -0.358 0.000 1.044 78 K CA 0.520 56.697 56.287 -0.184 0.000 0.973 78 K CB 0.078 32.541 32.500 -0.063 0.000 0.767 78 K HN 0.058 nan 8.250 nan 0.000 0.475 79 K N -0.536 119.384 120.400 -0.799 0.000 3.125 79 K HA -0.237 4.082 4.320 -0.001 0.000 0.268 79 K C 0.640 176.656 176.600 -0.972 0.000 1.078 79 K CA 0.266 55.519 56.287 -1.723 0.000 0.775 79 K CB -1.794 29.914 32.500 -1.319 0.000 1.253 79 K HN 0.466 nan 8.250 nan 0.000 0.486 80 G N -0.509 107.973 108.800 -0.529 0.000 2.284 80 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.216 80 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.216 80 G C -0.153 174.262 174.900 -0.808 0.000 1.009 80 G CA 0.175 45.028 45.100 -0.412 0.000 0.625 80 G HN 0.513 nan 8.290 nan 0.000 0.501 81 H N 1.626 120.460 119.070 -0.392 0.000 2.855 81 H HA 0.467 5.023 4.556 -0.000 0.000 0.238 81 H C 1.340 176.534 175.328 -0.222 0.000 1.847 81 H CA 0.498 56.374 56.048 -0.286 0.000 1.368 81 H CB -0.441 29.212 29.762 -0.183 0.000 1.758 81 H HN 0.760 nan 8.280 nan 0.000 0.546 82 H N -0.553 118.531 119.070 0.024 0.000 2.785 82 H HA 0.134 4.689 4.556 -0.001 0.000 0.268 82 H C 0.518 175.867 175.328 0.035 0.000 1.153 82 H CA -0.129 55.934 56.048 0.025 0.000 1.111 82 H CB 0.490 30.264 29.762 0.020 0.000 1.633 82 H HN 0.320 nan 8.280 nan 0.000 0.576 83 E N 2.411 122.740 120.200 0.215 0.000 2.136 83 E HA -0.245 4.104 4.350 -0.001 0.000 0.202 83 E C 2.371 179.048 176.600 0.127 0.000 1.019 83 E CA 2.073 58.581 56.400 0.180 0.000 0.819 83 E CB -0.205 29.550 29.700 0.092 0.000 0.739 83 E HN 0.615 nan 8.360 nan 0.000 0.458 84 A N 0.728 123.608 122.820 0.100 0.000 1.897 84 A HA -0.160 4.159 4.320 -0.001 0.000 0.215 84 A C 1.979 179.609 177.584 0.076 0.000 1.181 84 A CA 1.466 53.547 52.037 0.073 0.000 0.620 84 A CB -0.385 18.647 19.000 0.054 0.000 0.821 84 A HN 0.132 nan 8.150 nan 0.000 0.443 85 E N -0.332 119.922 120.200 0.089 0.000 2.153 85 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 85 E C 1.724 178.367 176.600 0.070 0.000 0.988 85 E CA 0.749 57.194 56.400 0.075 0.000 0.811 85 E CB -0.312 29.432 29.700 0.073 0.000 0.746 85 E HN 0.449 nan 8.360 nan 0.000 0.466 86 L N 0.728 121.995 121.223 0.075 0.000 2.156 86 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 86 L C 1.763 178.663 176.870 0.051 0.000 1.095 86 L CA 1.523 56.387 54.840 0.040 0.000 0.770 86 L CB -0.156 41.905 42.059 0.003 0.000 0.914 86 L HN -0.013 nan 8.230 nan 0.000 0.439 87 K N -0.241 120.196 120.400 0.063 0.000 2.001 87 K HA -0.167 4.152 4.320 -0.001 0.000 0.214 87 K C -0.427 176.215 176.600 0.069 0.000 1.050 87 K CA 1.985 58.309 56.287 0.062 0.000 0.934 87 K CB -1.328 31.205 32.500 0.056 0.000 0.718 87 K HN 0.327 nan 8.250 nan 0.000 0.443 88 P HA -0.152 nan 4.420 nan 0.000 0.218 88 P C 1.393 178.765 177.300 0.119 0.000 1.149 88 P CA 0.976 64.125 63.100 0.081 0.000 0.817 88 P CB 0.074 31.820 31.700 0.078 0.000 0.785 89 L N -0.014 121.280 121.223 0.120 0.000 2.072 89 L HA 0.032 4.371 4.340 -0.001 0.000 0.205 89 L C 2.422 179.408 176.870 0.193 0.000 1.079 89 L CA 1.837 56.764 54.840 0.146 0.000 0.752 89 L CB -1.405 40.691 42.059 0.062 0.000 0.906 89 L HN -0.110 nan 8.230 nan 0.000 0.436 90 A N -1.133 121.775 122.820 0.147 0.000 1.930 90 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 90 A C 2.304 180.021 177.584 0.223 0.000 1.175 90 A CA 1.614 53.796 52.037 0.242 0.000 0.627 90 A CB -0.626 18.478 19.000 0.173 0.000 0.815 90 A HN 0.634 nan 8.150 nan 0.000 0.443 91 Q N 0.411 120.283 119.800 0.119 0.000 2.079 91 Q HA -0.163 4.177 4.340 -0.001 0.000 0.200 91 Q C 2.223 178.201 176.000 -0.036 0.000 0.974 91 Q CA 2.217 58.037 55.803 0.028 0.000 0.840 91 Q CB -0.189 28.558 28.738 0.015 0.000 0.898 91 Q HN 0.758 nan 8.270 nan 0.000 0.430 92 S N -0.876 114.842 115.700 0.031 0.000 2.406 92 S HA -0.141 4.328 4.470 -0.001 0.000 0.228 92 S C 1.439 175.873 174.600 -0.277 0.000 1.020 92 S CA 1.129 59.242 58.200 -0.145 0.000 0.965 92 S CB -0.437 62.755 63.200 -0.013 0.000 0.798 92 S HN 0.506 nan 8.310 nan 0.000 0.488 93 H N 1.515 120.586 119.070 0.002 0.000 2.470 93 H HA 0.477 5.033 4.556 -0.001 0.000 0.289 93 H C 2.305 177.474 175.328 -0.265 0.000 1.033 93 H CA 0.826 56.921 56.048 0.078 0.000 1.331 93 H CB -0.390 29.548 29.762 0.294 0.000 1.414 93 H HN 0.579 nan 8.280 nan 0.000 0.545 94 A N -0.556 122.037 122.820 -0.379 0.000 1.984 94 A HA -0.022 4.298 4.320 -0.001 0.000 0.214 94 A C 2.046 179.096 177.584 -0.889 0.000 1.173 94 A CA 1.549 52.936 52.037 -1.083 0.000 0.673 94 A CB -0.156 18.291 19.000 -0.922 0.000 0.830 94 A HN 0.372 nan 8.150 nan 0.000 0.453 95 T N -1.168 113.084 114.554 -0.503 0.000 3.046 95 T HA 0.070 4.419 4.350 -0.001 0.000 0.242 95 T C 1.947 176.429 174.700 -0.362 0.000 1.018 95 T CA 1.247 63.120 62.100 -0.378 0.000 1.131 95 T CB 0.085 68.808 68.868 -0.240 0.000 0.904 95 T HN 0.467 nan 8.240 nan 0.000 0.459 96 K N 0.180 120.311 120.400 -0.449 0.000 2.078 96 K HA -0.003 4.316 4.320 -0.001 0.000 0.203 96 K C 2.145 178.474 176.600 -0.452 0.000 1.043 96 K CA 0.832 56.833 56.287 -0.478 0.000 0.960 96 K CB 0.088 32.197 32.500 -0.652 0.000 0.761 96 K HN 0.275 nan 8.250 nan 0.000 0.448 97 H N 0.320 119.217 119.070 -0.289 0.000 2.465 97 H HA 0.172 4.727 4.556 -0.001 0.000 0.289 97 H C -0.050 175.117 175.328 -0.269 0.000 1.022 97 H CA 0.616 56.484 56.048 -0.301 0.000 1.340 97 H CB 0.284 29.794 29.762 -0.420 0.000 1.437 97 H HN -0.004 nan 8.280 nan 0.000 0.539 98 K N 0.628 120.851 120.400 -0.295 0.000 4.326 98 K HA -0.099 4.220 4.320 -0.001 0.000 0.299 98 K C -1.300 175.222 176.600 -0.131 0.000 1.005 98 K CA 0.137 56.200 56.287 -0.373 0.000 0.935 98 K CB -1.399 30.980 32.500 -0.202 0.000 1.551 98 K HN 0.182 nan 8.250 nan 0.000 0.438 99 I N 2.424 122.956 120.570 -0.064 0.000 2.330 99 I HA 0.301 4.471 4.170 -0.001 0.000 0.289 99 I C -1.879 174.394 176.117 0.261 0.000 1.001 99 I CA -2.772 58.608 61.300 0.133 0.000 1.193 99 I CB 0.973 39.160 38.000 0.312 0.000 1.345 99 I HN 0.076 nan 8.210 nan 0.000 0.461 100 P HA 0.227 nan 4.420 nan 0.000 0.275 100 P C 1.289 178.616 177.300 0.045 0.000 1.228 100 P CA -0.395 62.705 63.100 0.000 0.000 0.786 100 P CB 1.454 32.953 31.700 -0.335 0.000 0.927 101 I N 1.688 122.302 120.570 0.072 0.000 2.248 101 I HA -0.252 3.917 4.170 -0.001 0.000 0.248 101 I C 2.194 178.249 176.117 -0.103 0.000 1.107 101 I CA 1.803 63.083 61.300 -0.033 0.000 1.373 101 I CB -0.904 37.045 38.000 -0.085 0.000 1.055 101 I HN 0.591 nan 8.210 nan 0.000 0.418 102 K N 0.457 120.752 120.400 -0.175 0.000 2.152 102 K HA -0.236 4.083 4.320 -0.001 0.000 0.206 102 K C 2.142 178.445 176.600 -0.495 0.000 1.048 102 K CA 1.556 57.640 56.287 -0.338 0.000 0.933 102 K CB -0.133 32.175 32.500 -0.320 0.000 0.721 102 K HN 0.178 nan 8.250 nan 0.000 0.447 103 Y N 1.017 121.083 120.300 -0.390 0.000 2.373 103 Y HA -0.045 4.504 4.550 -0.001 0.000 0.293 103 Y C 1.975 177.853 175.900 -0.037 0.000 1.129 103 Y CA 0.433 58.399 58.100 -0.224 0.000 1.226 103 Y CB -0.352 38.157 38.460 0.081 0.000 1.000 103 Y HN 0.017 nan 8.280 nan 0.000 0.549 104 L N -0.586 120.715 121.223 0.131 0.000 2.217 104 L HA -0.141 4.198 4.340 -0.001 0.000 0.211 104 L C 2.072 179.005 176.870 0.105 0.000 1.107 104 L CA 1.096 56.021 54.840 0.141 0.000 0.783 104 L CB -0.402 41.691 42.059 0.057 0.000 0.919 104 L HN 0.177 nan 8.230 nan 0.000 0.442 105 E N -0.099 120.097 120.200 -0.006 0.000 2.072 105 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 105 E C 2.158 178.855 176.600 0.161 0.000 0.985 105 E CA 0.993 57.412 56.400 0.033 0.000 0.801 105 E CB -0.047 29.622 29.700 -0.050 0.000 0.750 105 E HN 0.310 nan 8.360 nan 0.000 0.452 106 F N 0.810 120.762 119.950 0.004 0.000 2.171 106 F HA -0.136 4.390 4.527 -0.001 0.000 0.300 106 F C 2.270 178.098 175.800 0.048 0.000 1.090 106 F CA 0.577 58.518 58.000 -0.099 0.000 1.293 106 F CB -0.686 38.097 39.000 -0.361 0.000 1.013 106 F HN 0.032 nan 8.300 nan 0.000 0.486 107 I N -1.028 119.709 120.570 0.279 0.000 2.546 107 I HA -0.227 3.942 4.170 -0.001 0.000 0.255 107 I C 2.201 178.428 176.117 0.183 0.000 1.163 107 I CA 0.751 62.178 61.300 0.210 0.000 1.457 107 I CB -0.193 37.930 38.000 0.205 0.000 1.092 107 I HN -0.030 nan 8.210 nan 0.000 0.434 108 S N 0.510 116.325 115.700 0.191 0.000 2.368 108 S HA -0.263 4.206 4.470 -0.001 0.000 0.225 108 S C 1.854 176.561 174.600 0.178 0.000 1.030 108 S CA 1.746 60.048 58.200 0.171 0.000 0.999 108 S CB -0.312 62.986 63.200 0.164 0.000 0.844 108 S HN 0.588 nan 8.310 nan 0.000 0.459 109 E N 1.423 121.742 120.200 0.198 0.000 2.077 109 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 109 E C 2.084 178.799 176.600 0.191 0.000 0.989 109 E CA 1.095 57.615 56.400 0.201 0.000 0.800 109 E CB -0.268 29.571 29.700 0.232 0.000 0.746 109 E HN 0.471 nan 8.360 nan 0.000 0.452 110 A N 0.979 123.900 122.820 0.168 0.000 1.969 110 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 110 A C 2.152 179.825 177.584 0.147 0.000 1.169 110 A CA 1.086 53.198 52.037 0.125 0.000 0.635 110 A CB -0.474 18.570 19.000 0.072 0.000 0.810 110 A HN 0.339 nan 8.150 nan 0.000 0.445 111 I N -0.567 120.091 120.570 0.146 0.000 2.252 111 I HA -0.207 3.962 4.170 -0.001 0.000 0.245 111 I C 2.210 178.408 176.117 0.135 0.000 1.102 111 I CA 1.102 62.486 61.300 0.140 0.000 1.385 111 I CB -0.197 37.894 38.000 0.152 0.000 1.064 111 I HN 0.278 nan 8.210 nan 0.000 0.414 112 I N -0.090 120.594 120.570 0.191 0.000 2.315 112 I HA -0.317 3.853 4.170 -0.001 0.000 0.248 112 I C 2.597 178.852 176.117 0.230 0.000 1.117 112 I CA 1.358 62.809 61.300 0.252 0.000 1.404 112 I CB -0.419 37.766 38.000 0.308 0.000 1.071 112 I HN 0.288 nan 8.210 nan 0.000 0.419 113 H N 0.431 119.574 119.070 0.122 0.000 2.321 113 H HA -0.139 4.416 4.556 -0.001 0.000 0.300 113 H C 2.175 177.556 175.328 0.087 0.000 1.087 113 H CA 2.034 58.151 56.048 0.114 0.000 1.319 113 H CB -0.032 29.774 29.762 0.072 0.000 1.379 113 H HN 0.021 nan 8.280 nan 0.000 0.501 114 V N 0.758 120.757 119.914 0.142 0.000 2.407 114 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 114 V C 2.589 178.646 176.094 -0.061 0.000 1.055 114 V CA 1.731 64.052 62.300 0.035 0.000 1.049 114 V CB -0.524 31.341 31.823 0.071 0.000 0.662 114 V HN 0.434 nan 8.190 nan 0.000 0.455 115 L N -0.573 120.572 121.223 -0.131 0.000 2.093 115 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 115 L C 2.584 179.238 176.870 -0.361 0.000 1.085 115 L CA 1.937 56.592 54.840 -0.309 0.000 0.755 115 L CB -0.883 40.624 42.059 -0.920 0.000 0.904 115 L HN 0.443 nan 8.230 nan 0.000 0.435 116 H N -0.374 118.502 119.070 -0.323 0.000 2.387 116 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 116 H C 2.493 177.780 175.328 -0.069 0.000 1.090 116 H CA 1.760 57.829 56.048 0.036 0.000 1.332 116 H CB 0.143 29.993 29.762 0.147 0.000 1.386 116 H HN 0.190 nan 8.280 nan 0.000 0.516 117 S N -0.584 114.992 115.700 -0.206 0.000 2.414 117 S HA -0.006 4.463 4.470 -0.001 0.000 0.227 117 S C 2.014 176.443 174.600 -0.284 0.000 1.022 117 S CA 0.715 58.749 58.200 -0.276 0.000 0.958 117 S CB 0.012 63.044 63.200 -0.281 0.000 0.797 117 S HN 0.503 nan 8.310 nan 0.000 0.493 118 R N -0.726 119.575 120.500 -0.331 0.000 2.206 118 R HA 0.203 4.543 4.340 -0.001 0.000 0.198 118 R C 0.278 176.148 176.300 -0.717 0.000 0.986 118 R CA 0.525 56.308 56.100 -0.529 0.000 1.029 118 R CB 0.137 30.041 30.300 -0.661 0.000 0.966 118 R HN 0.477 nan 8.270 nan 0.000 0.487 119 H N 0.158 119.167 119.070 -0.103 0.000 2.551 119 H HA 0.195 4.751 4.556 -0.001 0.000 0.238 119 H C -1.970 173.365 175.328 0.013 0.000 1.345 119 H CA -1.790 54.233 56.048 -0.041 0.000 1.105 119 H CB 0.949 30.691 29.762 -0.035 0.000 1.805 119 H HN 0.061 nan 8.280 nan 0.000 0.553 120 P HA -0.143 nan 4.420 nan 0.000 0.216 120 P C 1.832 179.183 177.300 0.086 0.000 1.150 120 P CA 1.373 64.468 63.100 -0.009 0.000 0.843 120 P CB -0.001 31.635 31.700 -0.107 0.000 0.787 121 G N -0.626 108.227 108.800 0.088 0.000 2.448 121 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.218 121 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.218 121 G C 1.444 176.436 174.900 0.154 0.000 1.135 121 G CA 0.335 45.495 45.100 0.100 0.000 0.784 121 G HN 0.247 nan 8.290 nan 0.000 0.543 122 N N -0.656 118.178 118.700 0.224 0.000 2.236 122 N HA 0.137 4.877 4.740 -0.001 0.000 0.196 122 N C -0.612 175.115 175.510 0.362 0.000 1.114 122 N CA -0.211 53.007 53.050 0.281 0.000 0.859 122 N CB 0.527 39.180 38.487 0.276 0.000 0.982 122 N HN 0.236 nan 8.380 nan 0.000 0.493 123 F N 0.914 120.939 119.950 0.126 0.000 2.679 123 F HA 0.463 4.989 4.527 -0.001 0.000 0.354 123 F C 1.025 176.905 175.800 0.134 0.000 1.423 123 F CA -0.995 57.086 58.000 0.135 0.000 1.141 123 F CB 0.010 39.109 39.000 0.165 0.000 1.168 123 F HN -0.184 nan 8.300 nan 0.000 0.530 124 G N 0.479 109.311 108.800 0.054 0.000 2.529 124 G HA2 0.310 4.269 3.960 -0.001 0.000 0.277 124 G HA3 0.310 4.269 3.960 -0.001 0.000 0.277 124 G C 1.128 175.954 174.900 -0.124 0.000 1.383 124 G CA 0.082 45.185 45.100 0.004 0.000 1.050 124 G HN 0.490 nan 8.290 nan 0.000 0.526 125 A N -0.850 121.921 122.820 -0.081 0.000 1.902 125 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 125 A C 2.037 179.532 177.584 -0.148 0.000 1.181 125 A CA 2.234 54.202 52.037 -0.115 0.000 0.623 125 A CB -0.497 18.466 19.000 -0.062 0.000 0.818 125 A HN 0.507 nan 8.150 nan 0.000 0.443 126 D N 0.085 120.419 120.400 -0.110 0.000 2.117 126 D HA -0.033 4.607 4.640 -0.001 0.000 0.198 126 D C 2.240 178.456 176.300 -0.141 0.000 0.982 126 D CA 1.543 55.480 54.000 -0.104 0.000 0.828 126 D CB -0.471 40.288 40.800 -0.067 0.000 0.967 126 D HN 0.409 nan 8.370 nan 0.000 0.464 127 A N 0.707 123.430 122.820 -0.162 0.000 1.933 127 A HA -0.236 4.083 4.320 -0.001 0.000 0.218 127 A C 2.140 179.495 177.584 -0.382 0.000 1.175 127 A CA 1.822 53.758 52.037 -0.170 0.000 0.628 127 A CB -0.697 18.261 19.000 -0.070 0.000 0.814 127 A HN 0.262 nan 8.150 nan 0.000 0.444 128 Q N -0.589 118.787 119.800 -0.707 0.000 2.084 128 Q HA -0.094 4.246 4.340 -0.001 0.000 0.202 128 Q C 2.039 177.870 176.000 -0.282 0.000 0.978 128 Q CA 1.638 56.961 55.803 -0.801 0.000 0.844 128 Q CB -0.548 27.750 28.738 -0.733 0.000 0.898 128 Q HN 0.561 nan 8.270 nan 0.000 0.426 129 G N 0.315 108.989 108.800 -0.209 0.000 2.440 129 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.218 129 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.218 129 G C 1.457 176.288 174.900 -0.115 0.000 1.154 129 G CA 0.895 45.920 45.100 -0.125 0.000 0.767 129 G HN 0.505 nan 8.290 nan 0.000 0.552 130 A N 0.136 122.879 122.820 -0.130 0.000 1.933 130 A HA 0.012 4.332 4.320 -0.001 0.000 0.218 130 A C 2.312 179.825 177.584 -0.118 0.000 1.175 130 A CA 2.242 54.193 52.037 -0.144 0.000 0.628 130 A CB -0.352 18.572 19.000 -0.128 0.000 0.814 130 A HN 0.400 nan 8.150 nan 0.000 0.444 131 M N 0.567 120.153 119.600 -0.023 0.000 2.132 131 M HA -0.117 4.363 4.480 -0.001 0.000 0.263 131 M C 1.688 178.015 176.300 0.046 0.000 1.065 131 M CA 2.203 57.550 55.300 0.079 0.000 1.122 131 M CB -0.835 31.954 32.600 0.316 0.000 1.365 131 M HN 0.507 nan 8.290 nan 0.000 0.411 132 N N -0.114 118.605 118.700 0.031 0.000 2.120 132 N HA -0.166 4.574 4.740 -0.001 0.000 0.188 132 N C 1.586 177.092 175.510 -0.008 0.000 1.024 132 N CA 1.692 54.761 53.050 0.032 0.000 0.852 132 N CB -0.091 38.407 38.487 0.018 0.000 1.003 132 N HN 0.425 nan 8.380 nan 0.000 0.424 133 K N -0.375 119.987 120.400 -0.063 0.000 2.057 133 K HA -0.040 4.279 4.320 -0.001 0.000 0.207 133 K C 1.981 178.518 176.600 -0.104 0.000 1.049 133 K CA 1.194 57.424 56.287 -0.096 0.000 0.931 133 K CB -0.241 32.159 32.500 -0.166 0.000 0.714 133 K HN 0.296 nan 8.250 nan 0.000 0.440 134 A N 1.177 123.903 122.820 -0.156 0.000 1.933 134 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 134 A C 2.047 179.660 177.584 0.050 0.000 1.175 134 A CA 1.239 53.204 52.037 -0.120 0.000 0.628 134 A CB -0.490 18.423 19.000 -0.145 0.000 0.814 134 A HN 0.170 nan 8.150 nan 0.000 0.444 135 L N -0.970 120.285 121.223 0.054 0.000 2.179 135 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 135 L C 2.489 179.459 176.870 0.165 0.000 1.096 135 L CA 1.037 55.957 54.840 0.133 0.000 0.779 135 L CB -0.533 41.593 42.059 0.112 0.000 0.922 135 L HN 0.445 nan 8.230 nan 0.000 0.443 136 E N 0.236 120.485 120.200 0.082 0.000 2.077 136 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 136 E C 2.101 178.730 176.600 0.049 0.000 0.989 136 E CA 1.074 57.504 56.400 0.049 0.000 0.800 136 E CB -0.134 29.575 29.700 0.015 0.000 0.746 136 E HN 0.242 nan 8.360 nan 0.000 0.452 137 L N 0.936 122.205 121.223 0.075 0.000 1.989 137 L HA -0.192 4.148 4.340 -0.001 0.000 0.211 137 L C 2.168 179.122 176.870 0.139 0.000 1.071 137 L CA 1.657 56.563 54.840 0.110 0.000 0.749 137 L CB -0.788 41.367 42.059 0.160 0.000 0.890 137 L HN 0.083 nan 8.230 nan 0.000 0.431 138 F N 0.745 120.699 119.950 0.006 0.000 2.065 138 F HA -0.271 4.256 4.527 0.000 0.000 0.298 138 F C 2.583 178.310 175.800 -0.122 0.000 1.112 138 F CA 2.109 60.047 58.000 -0.103 0.000 1.212 138 F CB -0.489 38.447 39.000 -0.107 0.000 0.975 138 F HN 0.061 nan 8.300 nan 0.000 0.476 139 R N 0.347 120.695 120.500 -0.253 0.000 2.081 139 R HA -0.199 4.141 4.340 -0.001 0.000 0.235 139 R C 2.399 178.517 176.300 -0.304 0.000 1.131 139 R CA 1.771 57.644 56.100 -0.379 0.000 0.960 139 R CB -0.567 29.645 30.300 -0.147 0.000 0.856 139 R HN 0.390 nan 8.270 nan 0.000 0.436 140 K N 0.937 121.240 120.400 -0.161 0.000 2.057 140 K HA -0.162 4.158 4.320 -0.001 0.000 0.206 140 K C 1.227 177.749 176.600 -0.130 0.000 1.050 140 K CA 1.959 58.175 56.287 -0.118 0.000 0.935 140 K CB 0.027 32.497 32.500 -0.049 0.000 0.715 140 K HN -0.048 nan 8.250 nan 0.000 0.439 141 D N 0.789 121.119 120.400 -0.116 0.000 2.144 141 D HA -0.096 4.544 4.640 -0.001 0.000 0.200 141 D C 1.889 178.072 176.300 -0.196 0.000 0.978 141 D CA 0.698 54.649 54.000 -0.081 0.000 0.833 141 D CB 0.052 40.883 40.800 0.053 0.000 0.961 141 D HN 0.197 nan 8.370 nan 0.000 0.470 142 I N 0.864 121.195 120.570 -0.397 0.000 2.252 142 I HA -0.172 3.997 4.170 -0.001 0.000 0.245 142 I C 2.298 178.124 176.117 -0.485 0.000 1.102 142 I CA 0.689 61.684 61.300 -0.509 0.000 1.385 142 I CB -0.862 36.632 38.000 -0.843 0.000 1.064 142 I HN -0.096 nan 8.210 nan 0.000 0.414 143 A N 0.804 123.365 122.820 -0.432 0.000 1.933 143 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 143 A C 2.534 180.066 177.584 -0.087 0.000 1.175 143 A CA 1.884 53.753 52.037 -0.280 0.000 0.628 143 A CB -0.658 18.229 19.000 -0.189 0.000 0.814 143 A HN 0.431 nan 8.150 nan 0.000 0.444 144 A N -0.713 122.059 122.820 -0.080 0.000 1.930 144 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 144 A C 2.131 179.729 177.584 0.024 0.000 1.175 144 A CA 1.651 53.677 52.037 -0.018 0.000 0.627 144 A CB -0.298 18.691 19.000 -0.019 0.000 0.815 144 A HN 0.336 nan 8.150 nan 0.000 0.443 145 K N -1.115 119.296 120.400 0.018 0.000 2.103 145 K HA -0.084 4.235 4.320 -0.001 0.000 0.204 145 K C 1.819 178.537 176.600 0.195 0.000 1.052 145 K CA 1.005 57.340 56.287 0.080 0.000 0.945 145 K CB -0.497 32.040 32.500 0.063 0.000 0.722 145 K HN 0.562 nan 8.250 nan 0.000 0.443 146 Y N 1.685 121.997 120.300 0.021 0.000 2.114 146 Y HA -0.245 4.304 4.550 -0.002 0.000 0.282 146 Y C 2.405 178.342 175.900 0.062 0.000 1.165 146 Y CA 1.198 59.349 58.100 0.084 0.000 1.148 146 Y CB -0.651 37.885 38.460 0.126 0.000 0.972 146 Y HN -0.007 nan 8.280 nan 0.000 0.504 147 K N 0.414 120.924 120.400 0.185 0.000 2.020 147 K HA -0.209 4.110 4.320 -0.001 0.000 0.212 147 K C 1.970 178.608 176.600 0.065 0.000 1.050 147 K CA 2.023 58.361 56.287 0.085 0.000 0.929 147 K CB -0.290 32.239 32.500 0.048 0.000 0.714 147 K HN 0.361 nan 8.250 nan 0.000 0.443 148 E N -0.055 120.184 120.200 0.064 0.000 2.160 148 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 148 E C 1.768 178.395 176.600 0.046 0.000 0.991 148 E CA 1.051 57.478 56.400 0.046 0.000 0.810 148 E CB -0.082 29.645 29.700 0.044 0.000 0.742 148 E HN 0.258 nan 8.360 nan 0.000 0.466 149 L N -0.899 120.363 121.223 0.064 0.000 2.418 149 L HA 0.101 4.440 4.340 -0.001 0.000 0.218 149 L C 1.384 178.272 176.870 0.029 0.000 1.125 149 L CA 0.511 55.376 54.840 0.041 0.000 0.835 149 L CB 0.107 42.190 42.059 0.041 0.000 0.953 149 L HN 0.335 nan 8.230 nan 0.000 0.454 150 G N -0.712 108.116 108.800 0.046 0.000 2.135 150 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.183 150 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.183 150 G C -0.330 174.610 174.900 0.066 0.000 1.004 150 G CA -0.342 44.779 45.100 0.035 0.000 0.677 150 G HN 0.234 nan 8.290 nan 0.000 0.512 151 Y N 0.932 121.171 120.300 -0.102 0.000 2.331 151 Y HA 0.717 5.269 4.550 0.002 0.000 0.334 151 Y C -0.003 175.831 175.900 -0.111 0.000 0.960 151 Y CA -1.692 56.306 58.100 -0.169 0.000 1.130 151 Y CB 1.860 40.104 38.460 -0.360 0.000 1.164 151 Y HN 0.131 nan 8.280 nan 0.000 0.458 152 Q N 4.313 123.744 119.800 -0.615 0.000 2.297 152 Q HA 0.328 4.667 4.340 -0.001 0.000 0.267 152 Q C 0.314 175.760 176.000 -0.922 0.000 1.006 152 Q CA 0.389 55.858 55.803 -0.556 0.000 0.896 152 Q CB 0.982 29.494 28.738 -0.377 0.000 1.186 152 Q HN 1.004 nan 8.270 nan 0.000 0.392 153 G N 0.000 108.620 108.800 -0.300 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925