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 111m_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL 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 0.000 176.301 176.300 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 32.593 32.600 -0.012 0.000 1.302 1 V N 2.231 122.141 119.914 -0.006 0.000 2.686 1 V HA 0.580 4.700 4.120 -0.000 0.000 0.306 1 V C -0.859 175.220 176.094 -0.025 0.000 1.065 1 V CA -0.603 61.705 62.300 0.014 0.000 0.894 1 V CB 2.058 33.896 31.823 0.025 0.000 1.004 1 V HN 0.765 nan 8.190 nan 0.000 0.424 2 L N 3.503 124.700 121.223 -0.043 0.000 2.379 2 L HA 0.604 4.944 4.340 -0.000 0.000 0.269 2 L C 0.845 177.667 176.870 -0.080 0.000 1.084 2 L CA 0.554 55.242 54.840 -0.253 0.000 0.802 2 L CB 1.828 43.347 42.059 -0.901 0.000 1.175 2 L HN 0.888 nan 8.230 nan 0.000 0.448 3 S N 0.179 115.817 115.700 -0.103 0.000 2.645 3 S HA 0.205 4.675 4.470 -0.000 0.000 0.266 3 S C 0.911 175.571 174.600 0.101 0.000 1.258 3 S CA -0.317 57.894 58.200 0.018 0.000 0.990 3 S CB 1.064 64.257 63.200 -0.011 0.000 0.967 3 S HN 0.629 nan 8.310 nan 0.000 0.556 4 E N 1.584 121.883 120.200 0.165 0.000 2.110 4 E HA -0.017 4.333 4.350 -0.000 0.000 0.193 4 E C 1.968 178.659 176.600 0.152 0.000 0.988 4 E CA 1.847 58.379 56.400 0.220 0.000 0.804 4 E CB -1.132 28.653 29.700 0.141 0.000 0.745 4 E HN 0.851 nan 8.360 nan 0.000 0.458 5 G N 0.303 109.145 108.800 0.069 0.000 2.418 5 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 5 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 5 G C 1.429 176.337 174.900 0.013 0.000 1.158 5 G CA 0.897 46.018 45.100 0.034 0.000 0.771 5 G HN 0.377 nan 8.290 nan 0.000 0.545 6 E N -0.409 119.760 120.200 -0.052 0.000 2.072 6 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 6 E C 2.222 178.745 176.600 -0.128 0.000 0.985 6 E CA 0.761 57.074 56.400 -0.146 0.000 0.801 6 E CB -0.218 29.316 29.700 -0.277 0.000 0.750 6 E HN 0.708 nan 8.360 nan 0.000 0.452 7 W N 1.354 122.666 121.300 0.019 0.000 2.363 7 W HA -0.171 4.489 4.660 0.000 0.000 0.296 7 W C 2.528 179.072 176.519 0.042 0.000 1.212 7 W CA 0.295 57.655 57.345 0.024 0.000 1.260 7 W CB 0.059 29.531 29.460 0.019 0.000 1.131 7 W HN 0.061 nan 8.180 nan 0.000 0.530 8 Q N 0.217 120.166 119.800 0.249 0.000 2.124 8 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 8 Q C 2.206 178.311 176.000 0.173 0.000 0.977 8 Q CA 1.264 57.176 55.803 0.181 0.000 0.850 8 Q CB -0.867 27.937 28.738 0.111 0.000 0.901 8 Q HN 0.458 nan 8.270 nan 0.000 0.429 9 L N -0.446 120.854 121.223 0.127 0.000 2.056 9 L HA -0.142 4.198 4.340 -0.000 0.000 0.207 9 L C 2.389 179.377 176.870 0.197 0.000 1.078 9 L CA 0.646 55.565 54.840 0.131 0.000 0.749 9 L CB -0.407 41.680 42.059 0.047 0.000 0.901 9 L HN 0.021 nan 8.230 nan 0.000 0.433 10 V N 0.121 120.142 119.914 0.178 0.000 2.270 10 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 10 V C 2.291 178.551 176.094 0.276 0.000 1.043 10 V CA 1.598 64.028 62.300 0.218 0.000 1.014 10 V CB -0.309 31.624 31.823 0.183 0.000 0.645 10 V HN 0.346 nan 8.190 nan 0.000 0.447 11 L N -0.669 120.720 121.223 0.277 0.000 2.291 11 L HA -0.135 4.205 4.340 -0.000 0.000 0.214 11 L C 2.496 179.512 176.870 0.243 0.000 1.120 11 L CA 1.329 56.325 54.840 0.260 0.000 0.799 11 L CB -0.716 41.468 42.059 0.209 0.000 0.925 11 L HN 0.466 nan 8.230 nan 0.000 0.446 12 H N -0.386 118.769 119.070 0.141 0.000 2.326 12 H HA -0.139 4.416 4.556 -0.000 0.000 0.301 12 H C 2.121 177.483 175.328 0.057 0.000 1.081 12 H CA 1.835 57.936 56.048 0.088 0.000 1.334 12 H CB -0.014 29.793 29.762 0.075 0.000 1.385 12 H HN 0.018 nan 8.280 nan 0.000 0.504 13 V N 0.351 120.285 119.914 0.033 0.000 2.548 13 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 13 V C 2.085 178.078 176.094 -0.169 0.000 1.055 13 V CA 1.575 63.812 62.300 -0.105 0.000 1.065 13 V CB -0.556 31.349 31.823 0.137 0.000 0.681 13 V HN 0.686 nan 8.190 nan 0.000 0.462 14 W N 0.345 121.556 121.300 -0.149 0.000 2.402 14 W HA -0.148 4.512 4.660 0.000 0.000 0.286 14 W C 2.242 178.638 176.519 -0.206 0.000 1.221 14 W CA 1.405 58.652 57.345 -0.164 0.000 1.257 14 W CB -0.165 29.255 29.460 -0.066 0.000 1.120 14 W HN 0.412 nan 8.180 nan 0.000 0.551 15 A N 0.732 123.486 122.820 -0.110 0.000 1.972 15 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 15 A C 1.960 179.361 177.584 -0.306 0.000 1.169 15 A CA 1.457 53.394 52.037 -0.168 0.000 0.635 15 A CB -0.509 18.431 19.000 -0.100 0.000 0.810 15 A HN 0.055 nan 8.150 nan 0.000 0.446 16 K N -0.254 119.890 120.400 -0.428 0.000 2.062 16 K HA -0.000 4.320 4.320 -0.000 0.000 0.205 16 K C 1.960 178.242 176.600 -0.530 0.000 1.051 16 K CA 1.185 57.198 56.287 -0.456 0.000 0.941 16 K CB -1.126 30.964 32.500 -0.684 0.000 0.719 16 K HN 0.324 nan 8.250 nan 0.000 0.440 17 V N 2.219 121.628 119.914 -0.842 0.000 2.332 17 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 17 V C 1.957 177.495 176.094 -0.927 0.000 1.055 17 V CA 1.748 63.284 62.300 -1.272 0.000 1.038 17 V CB -0.488 30.397 31.823 -1.563 0.000 0.651 17 V HN 0.395 nan 8.190 nan 0.000 0.450 18 E N 0.037 119.816 120.200 -0.702 0.000 2.409 18 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 18 E C 2.140 178.605 176.600 -0.225 0.000 1.024 18 E CA 0.809 56.965 56.400 -0.406 0.000 0.861 18 E CB -0.202 29.332 29.700 -0.275 0.000 0.788 18 E HN 0.635 nan 8.360 nan 0.000 0.521 19 A N 1.374 124.074 122.820 -0.200 0.000 2.066 19 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 19 A C 0.951 178.510 177.584 -0.042 0.000 1.157 19 A CA 0.992 52.975 52.037 -0.090 0.000 0.670 19 A CB 0.284 19.249 19.000 -0.058 0.000 0.804 19 A HN 0.100 nan 8.150 nan 0.000 0.453 20 D N -1.418 118.966 120.400 -0.027 0.000 2.823 20 D HA 0.298 4.937 4.640 -0.000 0.000 0.255 20 D C 0.665 177.014 176.300 0.083 0.000 1.257 20 D CA -0.240 53.792 54.000 0.054 0.000 0.803 20 D CB 0.295 41.159 40.800 0.107 0.000 1.384 20 D HN -0.128 nan 8.370 nan 0.000 0.541 21 V N 1.637 121.528 119.914 -0.039 0.000 2.295 21 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 21 V C 2.620 178.714 176.094 -0.001 0.000 1.049 21 V CA 2.255 64.516 62.300 -0.066 0.000 1.024 21 V CB -0.762 31.019 31.823 -0.070 0.000 0.648 21 V HN 0.565 nan 8.190 nan 0.000 0.447 22 A N 0.619 123.440 122.820 0.002 0.000 1.883 22 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 22 A C 2.438 180.014 177.584 -0.013 0.000 1.186 22 A CA 2.130 54.165 52.037 -0.004 0.000 0.624 22 A CB -1.329 17.667 19.000 -0.006 0.000 0.822 22 A HN 0.537 nan 8.150 nan 0.000 0.444 23 G N -1.376 107.415 108.800 -0.015 0.000 2.418 23 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 23 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 23 G C 1.386 176.218 174.900 -0.114 0.000 1.158 23 G CA 1.321 46.375 45.100 -0.077 0.000 0.771 23 G HN 0.694 nan 8.290 nan 0.000 0.545 24 H N 0.105 119.112 119.070 -0.105 0.000 2.389 24 H HA 0.052 4.608 4.556 -0.000 0.000 0.299 24 H C 2.824 178.092 175.328 -0.101 0.000 1.081 24 H CA 1.282 57.261 56.048 -0.116 0.000 1.345 24 H CB -0.322 29.340 29.762 -0.168 0.000 1.393 24 H HN 0.353 nan 8.280 nan 0.000 0.520 25 G N -0.066 108.752 108.800 0.029 0.000 2.422 25 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.218 25 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.218 25 G C 1.602 176.463 174.900 -0.065 0.000 1.146 25 G CA 0.768 45.857 45.100 -0.018 0.000 0.769 25 G HN 0.389 nan 8.290 nan 0.000 0.547 26 Q N -0.095 119.663 119.800 -0.071 0.000 2.020 26 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 26 Q C 2.233 178.168 176.000 -0.109 0.000 0.982 26 Q CA 1.644 57.389 55.803 -0.096 0.000 0.838 26 Q CB -0.059 28.628 28.738 -0.084 0.000 0.899 26 Q HN 0.319 nan 8.270 nan 0.000 0.423 27 D N 0.165 120.503 120.400 -0.103 0.000 2.133 27 D HA -0.183 4.456 4.640 -0.000 0.000 0.195 27 D C 1.798 178.049 176.300 -0.083 0.000 0.997 27 D CA 1.164 55.106 54.000 -0.096 0.000 0.840 27 D CB -0.185 40.544 40.800 -0.118 0.000 0.947 27 D HN 0.322 nan 8.370 nan 0.000 0.452 28 I N 0.314 120.840 120.570 -0.073 0.000 2.202 28 I HA -0.217 3.952 4.170 -0.000 0.000 0.242 28 I C 2.444 178.448 176.117 -0.187 0.000 1.091 28 I CA 0.649 61.905 61.300 -0.072 0.000 1.368 28 I CB -0.130 37.858 38.000 -0.020 0.000 1.058 28 I HN -0.003 nan 8.210 nan 0.000 0.410 29 L N 0.313 121.371 121.223 -0.274 0.000 2.046 29 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 29 L C 2.545 179.006 176.870 -0.682 0.000 1.077 29 L CA 1.592 56.074 54.840 -0.595 0.000 0.747 29 L CB -0.470 41.277 42.059 -0.519 0.000 0.896 29 L HN 0.260 nan 8.230 nan 0.000 0.432 30 I N -0.406 119.986 120.570 -0.297 0.000 2.252 30 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 30 I C 2.803 178.847 176.117 -0.122 0.000 1.102 30 I CA 0.819 62.044 61.300 -0.124 0.000 1.385 30 I CB -0.266 37.689 38.000 -0.075 0.000 1.064 30 I HN 0.252 nan 8.210 nan 0.000 0.414 31 R N 1.703 122.115 120.500 -0.146 0.000 2.081 31 R HA -0.201 4.138 4.340 -0.000 0.000 0.235 31 R C 2.097 178.317 176.300 -0.134 0.000 1.131 31 R CA 1.778 57.794 56.100 -0.140 0.000 0.960 31 R CB -1.131 29.101 30.300 -0.113 0.000 0.856 31 R HN 0.290 nan 8.270 nan 0.000 0.436 32 L N -0.207 120.909 121.223 -0.177 0.000 1.994 32 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 32 L C 1.952 178.819 176.870 -0.005 0.000 1.071 32 L CA 1.830 56.599 54.840 -0.118 0.000 0.745 32 L CB -0.778 41.120 42.059 -0.270 0.000 0.892 32 L HN 0.134 nan 8.230 nan 0.000 0.431 33 F N 0.373 120.295 119.950 -0.047 0.000 2.171 33 F HA -0.145 4.381 4.527 -0.001 0.000 0.300 33 F C 2.407 178.155 175.800 -0.087 0.000 1.090 33 F CA 1.206 59.168 58.000 -0.064 0.000 1.293 33 F CB -1.015 37.925 39.000 -0.101 0.000 1.013 33 F HN 0.156 nan 8.300 nan 0.000 0.486 34 K N -0.492 119.949 120.400 0.069 0.000 2.076 34 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 34 K C 2.179 178.705 176.600 -0.125 0.000 1.051 34 K CA 1.350 57.618 56.287 -0.031 0.000 0.949 34 K CB -0.344 32.120 32.500 -0.061 0.000 0.726 34 K HN 0.086 nan 8.250 nan 0.000 0.443 35 S N 0.016 115.599 115.700 -0.196 0.000 2.406 35 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 35 S C 0.486 174.638 174.600 -0.746 0.000 1.020 35 S CA 0.731 58.667 58.200 -0.439 0.000 0.965 35 S CB -0.014 62.916 63.200 -0.451 0.000 0.798 35 S HN 0.318 nan 8.310 nan 0.000 0.488 36 H N -0.414 118.536 119.070 -0.199 0.000 2.488 36 H HA 0.242 4.798 4.556 -0.000 0.000 0.237 36 H C -2.413 172.863 175.328 -0.088 0.000 1.395 36 H CA -1.579 54.310 56.048 -0.266 0.000 1.491 36 H CB 0.913 30.334 29.762 -0.568 0.000 1.567 36 H HN 0.125 nan 8.280 nan 0.000 0.508 37 P HA -0.239 nan 4.420 nan 0.000 0.218 37 P C 1.801 179.140 177.300 0.065 0.000 1.146 37 P CA 1.338 64.461 63.100 0.039 0.000 0.820 37 P CB 0.397 32.096 31.700 -0.001 0.000 0.778 38 E N -0.290 119.956 120.200 0.077 0.000 2.153 38 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 38 E C 1.572 178.249 176.600 0.130 0.000 0.988 38 E CA 2.134 58.607 56.400 0.121 0.000 0.811 38 E CB -1.663 28.146 29.700 0.181 0.000 0.746 38 E HN 0.320 nan 8.360 nan 0.000 0.466 39 T N -0.049 114.534 114.554 0.048 0.000 2.833 39 T HA -0.139 4.210 4.350 -0.000 0.000 0.269 39 T C 1.978 176.925 174.700 0.412 0.000 1.054 39 T CA 1.048 63.221 62.100 0.123 0.000 1.135 39 T CB -0.380 68.568 68.868 0.132 0.000 0.869 39 T HN 0.125 nan 8.240 nan 0.000 0.466 40 L N 1.660 123.015 121.223 0.221 0.000 2.191 40 L HA 0.057 4.396 4.340 -0.000 0.000 0.212 40 L C 2.357 179.308 176.870 0.134 0.000 1.103 40 L CA 1.575 56.374 54.840 -0.068 0.000 0.769 40 L CB -0.806 41.038 42.059 -0.359 0.000 0.908 40 L HN 0.344 nan 8.230 nan 0.000 0.438 41 E N -0.867 119.425 120.200 0.153 0.000 2.265 41 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 41 E C 1.701 178.391 176.600 0.150 0.000 0.996 41 E CA 0.586 57.067 56.400 0.136 0.000 0.832 41 E CB -0.030 29.750 29.700 0.133 0.000 0.756 41 E HN 0.349 nan 8.360 nan 0.000 0.491 42 K N 0.188 120.713 120.400 0.208 0.000 2.365 42 K HA -0.009 4.311 4.320 -0.000 0.000 0.199 42 K C -0.015 176.465 176.600 -0.199 0.000 1.045 42 K CA 0.500 56.804 56.287 0.028 0.000 0.962 42 K CB 0.055 32.569 32.500 0.023 0.000 0.759 42 K HN 0.068 nan 8.250 nan 0.000 0.469 43 F N 1.657 121.618 119.950 0.018 0.000 2.313 43 F HA 0.153 4.680 4.527 -0.001 0.000 0.369 43 F C 1.008 176.723 175.800 -0.141 0.000 1.109 43 F CA -0.798 57.151 58.000 -0.085 0.000 1.132 43 F CB 1.000 39.999 39.000 -0.000 0.000 1.291 43 F HN -0.140 nan 8.300 nan 0.000 0.496 44 D N 1.338 121.710 120.400 -0.047 0.000 2.263 44 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 44 D C 2.124 178.369 176.300 -0.091 0.000 0.971 44 D CA 0.993 54.964 54.000 -0.049 0.000 0.867 44 D CB 0.075 40.836 40.800 -0.065 0.000 0.929 44 D HN 0.502 nan 8.370 nan 0.000 0.492 45 R N -0.556 119.789 120.500 -0.259 0.000 2.153 45 R HA -0.017 4.323 4.340 -0.000 0.000 0.218 45 R C 0.966 177.060 176.300 -0.343 0.000 1.072 45 R CA 0.692 56.526 56.100 -0.443 0.000 0.990 45 R CB 0.120 29.915 30.300 -0.841 0.000 0.889 45 R HN 0.196 nan 8.270 nan 0.000 0.452 46 F N -0.726 119.297 119.950 0.122 0.000 2.728 46 F HA 0.266 4.793 4.527 -0.001 0.000 0.314 46 F C 1.686 177.382 175.800 -0.173 0.000 1.094 46 F CA -0.660 57.299 58.000 -0.068 0.000 1.217 46 F CB -0.107 38.738 39.000 -0.258 0.000 1.056 46 F HN -0.235 nan 8.300 nan 0.000 0.577 47 K N 0.851 121.317 120.400 0.110 0.000 2.144 47 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 47 K C 2.199 178.816 176.600 0.027 0.000 1.047 47 K CA 2.150 58.469 56.287 0.054 0.000 0.927 47 K CB -0.259 32.293 32.500 0.087 0.000 0.716 47 K HN 0.452 nan 8.250 nan 0.000 0.454 48 H N -0.180 118.890 119.070 -0.001 0.000 2.529 48 H HA 0.019 4.575 4.556 -0.000 0.000 0.277 48 H C 0.336 175.661 175.328 -0.005 0.000 0.999 48 H CA 0.055 56.102 56.048 -0.001 0.000 1.256 48 H CB -0.714 29.052 29.762 0.006 0.000 1.402 48 H HN 0.088 nan 8.280 nan 0.000 0.566 49 L N 2.296 123.152 121.223 -0.612 0.000 2.584 49 L HA -0.019 4.321 4.340 -0.000 0.000 0.272 49 L C 1.225 177.979 176.870 -0.193 0.000 1.195 49 L CA 0.257 54.852 54.840 -0.407 0.000 0.920 49 L CB 0.627 42.461 42.059 -0.375 0.000 1.173 49 L HN 0.184 nan 8.230 nan 0.000 0.489 50 K N 1.075 121.406 120.400 -0.115 0.000 2.242 50 K HA 0.069 4.388 4.320 -0.000 0.000 0.200 50 K C 0.693 177.259 176.600 -0.057 0.000 1.050 50 K CA 0.665 56.913 56.287 -0.065 0.000 0.981 50 K CB 0.361 32.842 32.500 -0.031 0.000 0.795 50 K HN 0.790 nan 8.250 nan 0.000 0.477 51 T N -2.608 111.911 114.554 -0.058 0.000 2.901 51 T HA 0.196 4.546 4.350 -0.000 0.000 0.293 51 T C 0.750 175.421 174.700 -0.048 0.000 1.084 51 T CA -0.919 61.154 62.100 -0.045 0.000 1.008 51 T CB 2.335 71.183 68.868 -0.033 0.000 1.170 51 T HN 0.075 nan 8.240 nan 0.000 0.509 52 E N 0.389 120.567 120.200 -0.038 0.000 2.110 52 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 52 E C 2.176 178.753 176.600 -0.038 0.000 0.988 52 E CA 1.299 57.677 56.400 -0.035 0.000 0.804 52 E CB -0.480 29.200 29.700 -0.033 0.000 0.745 52 E HN 0.760 nan 8.360 nan 0.000 0.458 53 A N 1.092 123.891 122.820 -0.034 0.000 1.902 53 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 53 A C 1.926 179.491 177.584 -0.032 0.000 1.181 53 A CA 1.616 53.635 52.037 -0.030 0.000 0.623 53 A CB -0.458 18.528 19.000 -0.024 0.000 0.818 53 A HN 0.328 nan 8.150 nan 0.000 0.443 54 E N -0.770 119.408 120.200 -0.037 0.000 2.106 54 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 54 E C 2.084 178.649 176.600 -0.057 0.000 0.984 54 E CA 1.327 57.703 56.400 -0.040 0.000 0.806 54 E CB -0.247 29.422 29.700 -0.053 0.000 0.750 54 E HN 0.670 nan 8.360 nan 0.000 0.458 55 M N 0.550 120.107 119.600 -0.072 0.000 2.086 55 M HA -0.174 4.306 4.480 -0.000 0.000 0.261 55 M C 2.163 178.417 176.300 -0.076 0.000 1.067 55 M CA 1.495 56.742 55.300 -0.088 0.000 1.116 55 M CB -0.135 32.431 32.600 -0.056 0.000 1.348 55 M HN -0.080 nan 8.290 nan 0.000 0.407 56 K N 0.209 120.575 120.400 -0.057 0.000 2.103 56 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 56 K C 1.900 178.476 176.600 -0.041 0.000 1.048 56 K CA 1.444 57.700 56.287 -0.052 0.000 0.930 56 K CB -0.230 32.244 32.500 -0.045 0.000 0.716 56 K HN 0.312 nan 8.250 nan 0.000 0.444 57 A N 0.838 123.639 122.820 -0.031 0.000 2.167 57 A HA -0.014 4.306 4.320 -0.000 0.000 0.214 57 A C 1.109 178.692 177.584 -0.003 0.000 1.151 57 A CA 0.216 52.245 52.037 -0.014 0.000 0.735 57 A CB 0.029 19.027 19.000 -0.005 0.000 0.802 57 A HN 0.157 nan 8.150 nan 0.000 0.467 58 S N -0.005 115.686 115.700 -0.016 0.000 2.465 58 S HA 0.174 4.643 4.470 -0.000 0.000 0.280 58 S C 0.969 175.576 174.600 0.011 0.000 1.232 58 S CA -0.135 58.070 58.200 0.008 0.000 1.066 58 S CB 0.657 63.839 63.200 -0.029 0.000 0.929 58 S HN 0.442 nan 8.310 nan 0.000 0.494 59 E N 3.885 124.115 120.200 0.050 0.000 2.107 59 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 59 E C 1.090 177.745 176.600 0.092 0.000 0.982 59 E CA 1.511 57.944 56.400 0.055 0.000 0.809 59 E CB -0.045 29.691 29.700 0.060 0.000 0.756 59 E HN 0.749 nan 8.360 nan 0.000 0.459 60 D N -0.143 120.352 120.400 0.159 0.000 2.117 60 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 60 D C 1.975 178.428 176.300 0.256 0.000 0.987 60 D CA 0.743 54.911 54.000 0.279 0.000 0.829 60 D CB -0.261 40.804 40.800 0.442 0.000 0.961 60 D HN 0.215 nan 8.370 nan 0.000 0.460 61 L N 0.665 121.859 121.223 -0.049 0.000 2.046 61 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 61 L C 2.192 178.984 176.870 -0.129 0.000 1.077 61 L CA 1.581 56.141 54.840 -0.467 0.000 0.747 61 L CB -0.110 41.575 42.059 -0.623 0.000 0.896 61 L HN -0.075 nan 8.230 nan 0.000 0.432 62 K N -0.203 120.165 120.400 -0.053 0.000 2.057 62 K HA -0.207 4.112 4.320 -0.000 0.000 0.207 62 K C 2.104 178.724 176.600 0.034 0.000 1.049 62 K CA 1.489 57.765 56.287 -0.018 0.000 0.931 62 K CB 0.007 32.501 32.500 -0.011 0.000 0.714 62 K HN 0.302 nan 8.250 nan 0.000 0.440 63 K N -0.690 119.761 120.400 0.086 0.000 2.057 63 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 63 K C 2.176 178.872 176.600 0.160 0.000 1.049 63 K CA 1.594 57.952 56.287 0.118 0.000 0.931 63 K CB -0.303 32.283 32.500 0.144 0.000 0.714 63 K HN 0.303 nan 8.250 nan 0.000 0.440 64 H N 0.268 119.419 119.070 0.135 0.000 2.457 64 H HA -0.013 4.542 4.556 -0.001 0.000 0.294 64 H C 1.941 177.336 175.328 0.113 0.000 1.064 64 H CA 1.474 57.630 56.048 0.179 0.000 1.330 64 H CB -0.288 29.672 29.762 0.329 0.000 1.395 64 H HN 0.274 nan 8.280 nan 0.000 0.541 65 G N -0.477 108.332 108.800 0.014 0.000 2.408 65 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.217 65 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.217 65 G C 1.790 176.665 174.900 -0.041 0.000 1.150 65 G CA 0.990 46.063 45.100 -0.046 0.000 0.776 65 G HN 0.361 nan 8.290 nan 0.000 0.542 66 V N 0.949 120.855 119.914 -0.015 0.000 2.358 66 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 66 V C 3.148 179.239 176.094 -0.005 0.000 1.047 66 V CA 2.299 64.599 62.300 -0.000 0.000 1.035 66 V CB -0.840 30.993 31.823 0.017 0.000 0.658 66 V HN 0.373 nan 8.190 nan 0.000 0.452 67 T N 0.070 114.604 114.554 -0.032 0.000 2.708 67 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 67 T C 1.938 176.603 174.700 -0.059 0.000 1.037 67 T CA 1.739 63.818 62.100 -0.036 0.000 1.146 67 T CB -0.222 68.621 68.868 -0.043 0.000 0.865 67 T HN 0.288 nan 8.240 nan 0.000 0.435 68 V N 1.433 121.259 119.914 -0.147 0.000 2.307 68 V HA -0.068 4.051 4.120 -0.000 0.000 0.245 68 V C 2.506 178.608 176.094 0.013 0.000 1.045 68 V CA 1.368 63.626 62.300 -0.071 0.000 1.024 68 V CB -0.639 31.133 31.823 -0.086 0.000 0.651 68 V HN 0.433 nan 8.190 nan 0.000 0.449 69 L N -0.280 120.971 121.223 0.046 0.000 2.141 69 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 69 L C 2.580 179.572 176.870 0.203 0.000 1.094 69 L CA 1.718 56.657 54.840 0.164 0.000 0.763 69 L CB -0.877 41.257 42.059 0.125 0.000 0.908 69 L HN 0.390 nan 8.230 nan 0.000 0.437 70 T N -0.151 114.467 114.554 0.107 0.000 2.821 70 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 70 T C 2.005 176.747 174.700 0.069 0.000 1.046 70 T CA 1.199 63.359 62.100 0.101 0.000 1.139 70 T CB -0.070 68.835 68.868 0.062 0.000 0.871 70 T HN 0.432 nan 8.240 nan 0.000 0.454 71 A N 1.249 124.092 122.820 0.039 0.000 1.898 71 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 71 A C 2.210 179.759 177.584 -0.059 0.000 1.181 71 A CA 1.097 53.141 52.037 0.011 0.000 0.620 71 A CB -0.756 18.262 19.000 0.031 0.000 0.819 71 A HN 0.394 nan 8.150 nan 0.000 0.442 72 L N 0.186 121.350 121.223 -0.097 0.000 2.056 72 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 72 L C 2.385 179.030 176.870 -0.376 0.000 1.078 72 L CA 2.239 56.908 54.840 -0.285 0.000 0.749 72 L CB -1.064 40.828 42.059 -0.278 0.000 0.901 72 L HN 0.302 nan 8.230 nan 0.000 0.433 73 G N -1.082 107.608 108.800 -0.184 0.000 2.418 73 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 73 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 73 G C 1.599 176.393 174.900 -0.176 0.000 1.158 73 G CA 0.785 45.751 45.100 -0.225 0.000 0.771 73 G HN 0.623 nan 8.290 nan 0.000 0.545 74 A N 0.517 123.293 122.820 -0.074 0.000 1.933 74 A HA 0.090 4.409 4.320 -0.000 0.000 0.218 74 A C 2.389 179.925 177.584 -0.080 0.000 1.175 74 A CA 1.166 53.173 52.037 -0.049 0.000 0.628 74 A CB -0.287 18.708 19.000 -0.008 0.000 0.814 74 A HN 0.390 nan 8.150 nan 0.000 0.444 75 I N -0.399 120.101 120.570 -0.117 0.000 2.163 75 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 75 I C 2.349 178.404 176.117 -0.103 0.000 1.081 75 I CA 1.058 62.310 61.300 -0.081 0.000 1.353 75 I CB -0.324 37.593 38.000 -0.139 0.000 1.054 75 I HN 0.283 nan 8.210 nan 0.000 0.407 76 L N 0.489 121.572 121.223 -0.233 0.000 2.079 76 L HA -0.239 4.100 4.340 -0.000 0.000 0.210 76 L C 2.358 179.081 176.870 -0.244 0.000 1.081 76 L CA 1.553 56.270 54.840 -0.205 0.000 0.752 76 L CB -0.618 41.188 42.059 -0.421 0.000 0.896 76 L HN 0.200 nan 8.230 nan 0.000 0.433 77 K N -0.297 119.973 120.400 -0.216 0.000 2.442 77 K HA -0.107 4.213 4.320 -0.000 0.000 0.198 77 K C 1.790 178.261 176.600 -0.215 0.000 1.042 77 K CA 0.552 56.735 56.287 -0.173 0.000 0.958 77 K CB 0.090 32.537 32.500 -0.089 0.000 0.766 77 K HN 0.105 nan 8.250 nan 0.000 0.474 78 K N 0.873 121.144 120.400 -0.214 0.000 2.432 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.196 78 K C 0.044 176.434 176.600 -0.350 0.000 1.038 78 K CA 0.438 56.616 56.287 -0.181 0.000 0.986 78 K CB 0.094 32.561 32.500 -0.056 0.000 0.782 78 K HN 0.078 nan 8.250 nan 0.000 0.485 79 K N -0.109 119.822 120.400 -0.781 0.000 3.148 79 K HA -0.258 4.062 4.320 -0.000 0.000 0.267 79 K C 0.688 176.681 176.600 -1.011 0.000 0.996 79 K CA 0.299 55.544 56.287 -1.736 0.000 0.737 79 K CB -1.906 29.736 32.500 -1.429 0.000 1.308 79 K HN 0.479 nan 8.250 nan 0.000 0.470 80 G N -0.509 107.955 108.800 -0.559 0.000 2.254 80 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.225 80 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.225 80 G C -0.124 174.270 174.900 -0.843 0.000 1.003 80 G CA 0.230 45.042 45.100 -0.480 0.000 0.622 80 G HN 0.551 nan 8.290 nan 0.000 0.507 81 H N 1.291 120.129 119.070 -0.387 0.000 2.640 81 H HA 0.458 5.014 4.556 0.000 0.000 0.220 81 H C 1.340 176.567 175.328 -0.169 0.000 1.852 81 H CA 0.395 56.285 56.048 -0.263 0.000 1.275 81 H CB -0.506 29.154 29.762 -0.171 0.000 1.675 81 H HN 0.768 nan 8.280 nan 0.000 0.523 82 H N -0.075 119.002 119.070 0.012 0.000 2.592 82 H HA 0.064 4.619 4.556 -0.001 0.000 0.279 82 H C 0.896 176.244 175.328 0.035 0.000 1.089 82 H CA -0.085 55.976 56.048 0.023 0.000 1.150 82 H CB 0.625 30.404 29.762 0.029 0.000 1.575 82 H HN 0.449 nan 8.280 nan 0.000 0.547 83 E N 2.005 122.344 120.200 0.231 0.000 2.114 83 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 83 E C 1.989 178.661 176.600 0.121 0.000 1.008 83 E CA 1.492 57.996 56.400 0.174 0.000 0.810 83 E CB -0.495 29.258 29.700 0.090 0.000 0.739 83 E HN 0.529 nan 8.360 nan 0.000 0.456 84 A N 1.381 124.260 122.820 0.098 0.000 1.898 84 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 84 A C 2.025 179.654 177.584 0.074 0.000 1.181 84 A CA 1.617 53.697 52.037 0.072 0.000 0.620 84 A CB -0.375 18.658 19.000 0.055 0.000 0.819 84 A HN 0.212 nan 8.150 nan 0.000 0.442 85 E N -0.485 119.769 120.200 0.090 0.000 2.150 85 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 85 E C 1.706 178.352 176.600 0.075 0.000 0.985 85 E CA 0.568 57.015 56.400 0.079 0.000 0.814 85 E CB -0.237 29.511 29.700 0.079 0.000 0.752 85 E HN 0.437 nan 8.360 nan 0.000 0.466 86 L N 0.836 122.104 121.223 0.074 0.000 2.156 86 L HA -0.098 4.241 4.340 -0.000 0.000 0.208 86 L C 1.745 178.642 176.870 0.044 0.000 1.095 86 L CA 1.541 56.402 54.840 0.035 0.000 0.770 86 L CB -0.214 41.841 42.059 -0.007 0.000 0.914 86 L HN -0.008 nan 8.230 nan 0.000 0.439 87 K N -0.109 120.325 120.400 0.057 0.000 2.001 87 K HA -0.166 4.154 4.320 -0.000 0.000 0.214 87 K C -0.372 176.266 176.600 0.063 0.000 1.050 87 K CA 1.975 58.295 56.287 0.055 0.000 0.934 87 K CB -1.446 31.084 32.500 0.050 0.000 0.718 87 K HN 0.326 nan 8.250 nan 0.000 0.443 88 P HA -0.162 nan 4.420 nan 0.000 0.218 88 P C 1.466 178.836 177.300 0.117 0.000 1.149 88 P CA 1.054 64.200 63.100 0.076 0.000 0.817 88 P CB 0.097 31.842 31.700 0.075 0.000 0.785 89 L N 0.306 121.605 121.223 0.127 0.000 2.027 89 L HA -0.023 4.317 4.340 -0.000 0.000 0.206 89 L C 2.614 179.607 176.870 0.205 0.000 1.074 89 L CA 1.981 56.924 54.840 0.171 0.000 0.745 89 L CB -1.475 40.638 42.059 0.090 0.000 0.898 89 L HN -0.098 nan 8.230 nan 0.000 0.433 90 A N -1.374 121.528 122.820 0.136 0.000 1.930 90 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 90 A C 2.288 179.976 177.584 0.175 0.000 1.175 90 A CA 1.667 53.833 52.037 0.214 0.000 0.627 90 A CB -0.612 18.486 19.000 0.164 0.000 0.815 90 A HN 0.614 nan 8.150 nan 0.000 0.443 91 Q N 0.370 120.222 119.800 0.087 0.000 2.046 91 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 91 Q C 2.310 178.267 176.000 -0.072 0.000 0.975 91 Q CA 2.326 58.125 55.803 -0.006 0.000 0.836 91 Q CB -0.200 28.534 28.738 -0.007 0.000 0.896 91 Q HN 0.776 nan 8.270 nan 0.000 0.428 92 S N -0.770 114.921 115.700 -0.015 0.000 2.383 92 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 92 S C 1.525 175.914 174.600 -0.352 0.000 1.026 92 S CA 1.335 59.414 58.200 -0.202 0.000 0.981 92 S CB -0.552 62.594 63.200 -0.090 0.000 0.818 92 S HN 0.523 nan 8.310 nan 0.000 0.472 93 H N 1.575 120.614 119.070 -0.052 0.000 2.462 93 H HA 0.434 4.990 4.556 -0.001 0.000 0.292 93 H C 2.355 177.523 175.328 -0.267 0.000 1.049 93 H CA 1.062 57.136 56.048 0.043 0.000 1.334 93 H CB -0.405 29.511 29.762 0.256 0.000 1.404 93 H HN 0.593 nan 8.280 nan 0.000 0.544 94 A N -0.423 122.153 122.820 -0.406 0.000 1.887 94 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 94 A C 2.184 179.226 177.584 -0.903 0.000 1.198 94 A CA 1.559 52.910 52.037 -1.144 0.000 0.628 94 A CB -0.387 17.921 19.000 -1.153 0.000 0.847 94 A HN 0.378 nan 8.150 nan 0.000 0.449 95 T N -0.990 113.260 114.554 -0.507 0.000 3.010 95 T HA 0.055 4.405 4.350 -0.000 0.000 0.252 95 T C 1.953 176.458 174.700 -0.325 0.000 1.047 95 T CA 1.236 63.122 62.100 -0.357 0.000 1.140 95 T CB 0.091 68.818 68.868 -0.235 0.000 0.885 95 T HN 0.416 nan 8.240 nan 0.000 0.464 96 K N 0.099 120.253 120.400 -0.410 0.000 2.108 96 K HA -0.009 4.310 4.320 -0.000 0.000 0.204 96 K C 2.141 178.507 176.600 -0.391 0.000 1.036 96 K CA 0.599 56.625 56.287 -0.435 0.000 0.965 96 K CB 0.060 32.193 32.500 -0.611 0.000 0.804 96 K HN 0.298 nan 8.250 nan 0.000 0.454 97 H N 0.687 119.607 119.070 -0.250 0.000 2.512 97 H HA 0.112 4.668 4.556 -0.001 0.000 0.279 97 H C 0.075 175.275 175.328 -0.214 0.000 0.999 97 H CA 0.541 56.435 56.048 -0.255 0.000 1.283 97 H CB 0.097 29.648 29.762 -0.351 0.000 1.421 97 H HN 0.089 nan 8.280 nan 0.000 0.554 98 K N 0.708 120.976 120.400 -0.221 0.000 3.974 98 K HA -0.118 4.202 4.320 -0.000 0.000 0.280 98 K C -1.134 175.426 176.600 -0.068 0.000 0.949 98 K CA 0.061 56.188 56.287 -0.266 0.000 0.817 98 K CB -1.003 31.423 32.500 -0.122 0.000 1.535 98 K HN 0.158 nan 8.250 nan 0.000 0.444 99 I N 2.574 123.136 120.570 -0.014 0.000 2.330 99 I HA 0.260 4.430 4.170 -0.000 0.000 0.289 99 I C -1.729 174.543 176.117 0.259 0.000 1.001 99 I CA -2.708 58.683 61.300 0.151 0.000 1.193 99 I CB 0.695 38.894 38.000 0.332 0.000 1.345 99 I HN 0.092 nan 8.210 nan 0.000 0.461 100 P HA 0.177 nan 4.420 nan 0.000 0.272 100 P C 1.149 178.471 177.300 0.037 0.000 1.223 100 P CA -0.404 62.711 63.100 0.025 0.000 0.784 100 P CB 1.562 33.085 31.700 -0.295 0.000 0.923 101 I N 1.361 121.971 120.570 0.066 0.000 2.315 101 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 101 I C 2.271 178.321 176.117 -0.112 0.000 1.125 101 I CA 1.764 63.027 61.300 -0.060 0.000 1.392 101 I CB -1.383 36.553 38.000 -0.106 0.000 1.065 101 I HN 0.461 nan 8.210 nan 0.000 0.424 102 K N 1.121 121.425 120.400 -0.161 0.000 2.089 102 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 102 K C 2.085 178.397 176.600 -0.481 0.000 1.048 102 K CA 1.774 57.880 56.287 -0.302 0.000 0.926 102 K CB -0.477 31.886 32.500 -0.230 0.000 0.714 102 K HN 0.184 nan 8.250 nan 0.000 0.448 103 Y N 0.557 120.611 120.300 -0.410 0.000 2.352 103 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 103 Y C 1.925 177.761 175.900 -0.107 0.000 1.136 103 Y CA 0.640 58.583 58.100 -0.263 0.000 1.227 103 Y CB -0.490 38.018 38.460 0.080 0.000 0.991 103 Y HN 0.017 nan 8.280 nan 0.000 0.545 104 L N -0.532 120.740 121.223 0.082 0.000 2.201 104 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 104 L C 2.105 179.009 176.870 0.058 0.000 1.105 104 L CA 1.201 56.098 54.840 0.095 0.000 0.775 104 L CB -0.429 41.648 42.059 0.029 0.000 0.913 104 L HN 0.182 nan 8.230 nan 0.000 0.440 105 E N -0.238 119.928 120.200 -0.058 0.000 2.072 105 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 105 E C 2.157 178.817 176.600 0.100 0.000 0.982 105 E CA 0.952 57.342 56.400 -0.017 0.000 0.803 105 E CB -0.034 29.611 29.700 -0.091 0.000 0.755 105 E HN 0.291 nan 8.360 nan 0.000 0.453 106 F N 0.861 120.788 119.950 -0.038 0.000 2.095 106 F HA -0.164 4.362 4.527 -0.000 0.000 0.298 106 F C 2.300 178.093 175.800 -0.013 0.000 1.104 106 F CA 0.671 58.572 58.000 -0.165 0.000 1.232 106 F CB -0.793 37.941 39.000 -0.443 0.000 0.987 106 F HN 0.041 nan 8.300 nan 0.000 0.475 107 I N -0.987 119.718 120.570 0.225 0.000 2.546 107 I HA -0.241 3.928 4.170 -0.000 0.000 0.255 107 I C 2.200 178.403 176.117 0.143 0.000 1.163 107 I CA 0.840 62.236 61.300 0.161 0.000 1.457 107 I CB -0.193 37.900 38.000 0.156 0.000 1.092 107 I HN -0.007 nan 8.210 nan 0.000 0.434 108 S N 0.454 116.244 115.700 0.150 0.000 2.368 108 S HA -0.251 4.218 4.470 -0.000 0.000 0.225 108 S C 1.856 176.549 174.600 0.154 0.000 1.030 108 S CA 1.658 59.941 58.200 0.139 0.000 0.999 108 S CB -0.290 62.988 63.200 0.131 0.000 0.844 108 S HN 0.562 nan 8.310 nan 0.000 0.459 109 E N 1.252 121.554 120.200 0.171 0.000 2.110 109 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 109 E C 2.107 178.814 176.600 0.180 0.000 0.988 109 E CA 1.028 57.537 56.400 0.181 0.000 0.804 109 E CB -0.225 29.601 29.700 0.210 0.000 0.745 109 E HN 0.467 nan 8.360 nan 0.000 0.458 110 A N 1.117 124.029 122.820 0.154 0.000 1.898 110 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 110 A C 2.166 179.834 177.584 0.140 0.000 1.181 110 A CA 1.146 53.255 52.037 0.119 0.000 0.620 110 A CB -0.534 18.500 19.000 0.058 0.000 0.819 110 A HN 0.318 nan 8.150 nan 0.000 0.442 111 I N -0.371 120.277 120.570 0.130 0.000 2.179 111 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 111 I C 2.292 178.477 176.117 0.113 0.000 1.088 111 I CA 1.348 62.723 61.300 0.125 0.000 1.357 111 I CB -0.283 37.801 38.000 0.141 0.000 1.051 111 I HN 0.297 nan 8.210 nan 0.000 0.409 112 I N -0.041 120.631 120.570 0.169 0.000 2.226 112 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 112 I C 2.641 178.862 176.117 0.173 0.000 1.100 112 I CA 1.576 63.010 61.300 0.224 0.000 1.374 112 I CB -0.545 37.633 38.000 0.297 0.000 1.057 112 I HN 0.315 nan 8.210 nan 0.000 0.413 113 H N 0.613 119.741 119.070 0.098 0.000 2.321 113 H HA -0.150 4.406 4.556 -0.000 0.000 0.300 113 H C 2.159 177.522 175.328 0.059 0.000 1.087 113 H CA 2.172 58.273 56.048 0.088 0.000 1.319 113 H CB -0.099 29.696 29.762 0.055 0.000 1.379 113 H HN 0.032 nan 8.280 nan 0.000 0.501 114 V N 0.808 120.764 119.914 0.069 0.000 2.343 114 V HA -0.246 3.874 4.120 -0.000 0.000 0.247 114 V C 2.680 178.691 176.094 -0.138 0.000 1.051 114 V CA 1.829 64.113 62.300 -0.026 0.000 1.036 114 V CB -0.600 31.246 31.823 0.040 0.000 0.654 114 V HN 0.432 nan 8.190 nan 0.000 0.451 115 L N -0.499 120.604 121.223 -0.200 0.000 2.046 115 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 115 L C 2.603 179.207 176.870 -0.442 0.000 1.077 115 L CA 2.145 56.749 54.840 -0.394 0.000 0.747 115 L CB -0.904 40.587 42.059 -0.946 0.000 0.896 115 L HN 0.459 nan 8.230 nan 0.000 0.432 116 H N 0.005 118.825 119.070 -0.417 0.000 2.353 116 H HA -0.136 4.420 4.556 0.000 0.000 0.300 116 H C 2.363 177.623 175.328 -0.115 0.000 1.090 116 H CA 1.933 57.964 56.048 -0.028 0.000 1.327 116 H CB 0.155 29.985 29.762 0.114 0.000 1.383 116 H HN 0.159 nan 8.280 nan 0.000 0.508 117 S N 0.055 115.601 115.700 -0.256 0.000 2.355 117 S HA -0.064 4.406 4.470 -0.000 0.000 0.222 117 S C 2.038 176.452 174.600 -0.309 0.000 1.031 117 S CA 1.307 59.327 58.200 -0.301 0.000 0.993 117 S CB -0.054 62.981 63.200 -0.276 0.000 0.859 117 S HN 0.479 nan 8.310 nan 0.000 0.453 118 R N 0.175 120.449 120.500 -0.375 0.000 2.200 118 R HA 0.107 4.447 4.340 -0.000 0.000 0.208 118 R C 0.190 176.038 176.300 -0.754 0.000 1.033 118 R CA 0.763 56.515 56.100 -0.579 0.000 1.000 118 R CB 0.039 29.892 30.300 -0.744 0.000 0.906 118 R HN 0.437 nan 8.270 nan 0.000 0.462 119 H N -0.146 118.853 119.070 -0.118 0.000 2.624 119 H HA 0.173 4.729 4.556 -0.001 0.000 0.233 119 H C -1.899 173.429 175.328 -0.001 0.000 1.376 119 H CA -1.817 54.197 56.048 -0.056 0.000 1.137 119 H CB 0.864 30.593 29.762 -0.055 0.000 1.867 119 H HN 0.064 nan 8.280 nan 0.000 0.547 120 P HA -0.150 nan 4.420 nan 0.000 0.216 120 P C 1.747 179.099 177.300 0.087 0.000 1.153 120 P CA 1.449 64.542 63.100 -0.012 0.000 0.858 120 P CB -0.007 31.622 31.700 -0.118 0.000 0.789 121 G N -0.729 108.122 108.800 0.086 0.000 2.484 121 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 121 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 121 G C 1.182 176.171 174.900 0.148 0.000 1.130 121 G CA 0.402 45.561 45.100 0.098 0.000 0.784 121 G HN 0.366 nan 8.290 nan 0.000 0.543 122 N N -1.239 117.585 118.700 0.207 0.000 2.204 122 N HA 0.252 4.992 4.740 -0.000 0.000 0.219 122 N C -0.684 175.035 175.510 0.350 0.000 1.151 122 N CA -0.330 52.874 53.050 0.257 0.000 0.867 122 N CB 0.495 39.098 38.487 0.194 0.000 1.043 122 N HN 0.168 nan 8.380 nan 0.000 0.516 123 F N 0.928 120.944 119.950 0.111 0.000 2.576 123 F HA 0.455 4.981 4.527 -0.001 0.000 0.365 123 F C 0.728 176.598 175.800 0.117 0.000 1.506 123 F CA -0.887 57.184 58.000 0.119 0.000 1.113 123 F CB -0.026 39.060 39.000 0.144 0.000 1.293 123 F HN -0.146 nan 8.300 nan 0.000 0.540 124 G N 0.430 109.252 108.800 0.037 0.000 2.611 124 G HA2 0.358 4.318 3.960 -0.000 0.000 0.273 124 G HA3 0.358 4.318 3.960 -0.000 0.000 0.273 124 G C 1.100 175.924 174.900 -0.127 0.000 1.305 124 G CA 0.001 45.098 45.100 -0.005 0.000 1.010 124 G HN 0.511 nan 8.290 nan 0.000 0.509 125 A N -0.523 122.249 122.820 -0.080 0.000 1.892 125 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 125 A C 2.031 179.526 177.584 -0.148 0.000 1.188 125 A CA 2.366 54.337 52.037 -0.110 0.000 0.631 125 A CB -0.551 18.414 19.000 -0.058 0.000 0.822 125 A HN 0.548 nan 8.150 nan 0.000 0.447 126 D N -0.039 120.294 120.400 -0.112 0.000 2.097 126 D HA -0.045 4.595 4.640 -0.000 0.000 0.195 126 D C 2.238 178.451 176.300 -0.145 0.000 0.989 126 D CA 1.594 55.530 54.000 -0.106 0.000 0.827 126 D CB -0.533 40.227 40.800 -0.067 0.000 0.966 126 D HN 0.436 nan 8.370 nan 0.000 0.456 127 A N 0.672 123.390 122.820 -0.170 0.000 1.972 127 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 127 A C 2.130 179.456 177.584 -0.429 0.000 1.169 127 A CA 1.640 53.563 52.037 -0.190 0.000 0.635 127 A CB -0.627 18.328 19.000 -0.075 0.000 0.810 127 A HN 0.240 nan 8.150 nan 0.000 0.446 128 Q N -0.683 118.689 119.800 -0.714 0.000 2.119 128 Q HA -0.071 4.268 4.340 -0.000 0.000 0.201 128 Q C 2.015 177.839 176.000 -0.292 0.000 0.972 128 Q CA 1.339 56.657 55.803 -0.810 0.000 0.847 128 Q CB -0.438 27.885 28.738 -0.692 0.000 0.903 128 Q HN 0.583 nan 8.270 nan 0.000 0.433 129 G N 0.222 108.892 108.800 -0.217 0.000 2.402 129 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 129 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 129 G C 1.423 176.249 174.900 -0.124 0.000 1.162 129 G CA 0.767 45.788 45.100 -0.132 0.000 0.777 129 G HN 0.472 nan 8.290 nan 0.000 0.539 130 A N 0.359 123.096 122.820 -0.139 0.000 1.877 130 A HA -0.005 4.315 4.320 -0.000 0.000 0.216 130 A C 2.320 179.826 177.584 -0.131 0.000 1.186 130 A CA 2.279 54.224 52.037 -0.154 0.000 0.620 130 A CB -0.390 18.534 19.000 -0.127 0.000 0.822 130 A HN 0.379 nan 8.150 nan 0.000 0.443 131 M N 0.547 120.125 119.600 -0.037 0.000 2.117 131 M HA -0.137 4.342 4.480 -0.000 0.000 0.262 131 M C 1.714 178.037 176.300 0.037 0.000 1.065 131 M CA 2.257 57.598 55.300 0.068 0.000 1.114 131 M CB -0.877 31.904 32.600 0.302 0.000 1.361 131 M HN 0.524 nan 8.290 nan 0.000 0.408 132 N N -0.087 118.626 118.700 0.021 0.000 2.120 132 N HA -0.202 4.538 4.740 -0.000 0.000 0.188 132 N C 1.729 177.231 175.510 -0.014 0.000 1.024 132 N CA 1.735 54.799 53.050 0.023 0.000 0.852 132 N CB -0.202 38.291 38.487 0.009 0.000 1.003 132 N HN 0.462 nan 8.380 nan 0.000 0.424 133 K N -0.458 119.900 120.400 -0.069 0.000 2.057 133 K HA -0.042 4.278 4.320 -0.000 0.000 0.207 133 K C 1.859 178.393 176.600 -0.111 0.000 1.049 133 K CA 1.186 57.412 56.287 -0.102 0.000 0.931 133 K CB -0.246 32.155 32.500 -0.166 0.000 0.714 133 K HN 0.284 nan 8.250 nan 0.000 0.440 134 A N 1.044 123.769 122.820 -0.159 0.000 1.902 134 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 134 A C 2.050 179.668 177.584 0.056 0.000 1.181 134 A CA 1.182 53.148 52.037 -0.118 0.000 0.623 134 A CB -0.505 18.403 19.000 -0.153 0.000 0.818 134 A HN 0.273 nan 8.150 nan 0.000 0.443 135 L N -0.839 120.414 121.223 0.051 0.000 2.109 135 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 135 L C 2.556 179.517 176.870 0.152 0.000 1.086 135 L CA 1.340 56.251 54.840 0.119 0.000 0.760 135 L CB -0.566 41.549 42.059 0.093 0.000 0.910 135 L HN 0.460 nan 8.230 nan 0.000 0.437 136 E N 0.102 120.347 120.200 0.075 0.000 2.077 136 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 136 E C 2.109 178.737 176.600 0.047 0.000 0.989 136 E CA 1.062 57.489 56.400 0.044 0.000 0.800 136 E CB -0.141 29.566 29.700 0.011 0.000 0.746 136 E HN 0.256 nan 8.360 nan 0.000 0.452 137 L N 0.759 122.027 121.223 0.075 0.000 2.017 137 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 137 L C 2.151 179.108 176.870 0.145 0.000 1.073 137 L CA 1.601 56.509 54.840 0.113 0.000 0.745 137 L CB -0.644 41.516 42.059 0.168 0.000 0.894 137 L HN 0.069 nan 8.230 nan 0.000 0.432 138 F N 0.621 120.579 119.950 0.015 0.000 2.095 138 F HA -0.229 4.298 4.527 0.001 0.000 0.298 138 F C 2.541 178.271 175.800 -0.117 0.000 1.104 138 F CA 1.894 59.837 58.000 -0.095 0.000 1.232 138 F CB -0.358 38.579 39.000 -0.105 0.000 0.987 138 F HN 0.051 nan 8.300 nan 0.000 0.475 139 R N 0.240 120.630 120.500 -0.184 0.000 2.092 139 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 139 R C 2.375 178.514 176.300 -0.269 0.000 1.119 139 R CA 1.522 57.443 56.100 -0.299 0.000 0.970 139 R CB -0.508 29.725 30.300 -0.111 0.000 0.864 139 R HN 0.321 nan 8.270 nan 0.000 0.440 140 K N 0.908 121.220 120.400 -0.147 0.000 2.057 140 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 140 K C 1.250 177.774 176.600 -0.126 0.000 1.049 140 K CA 1.831 58.053 56.287 -0.107 0.000 0.931 140 K CB 0.074 32.547 32.500 -0.044 0.000 0.714 140 K HN -0.003 nan 8.250 nan 0.000 0.440 141 D N 0.765 121.089 120.400 -0.127 0.000 2.144 141 D HA -0.115 4.525 4.640 -0.000 0.000 0.200 141 D C 1.909 178.082 176.300 -0.213 0.000 0.978 141 D CA 0.718 54.657 54.000 -0.102 0.000 0.833 141 D CB 0.016 40.830 40.800 0.023 0.000 0.961 141 D HN 0.193 nan 8.370 nan 0.000 0.470 142 I N 1.127 121.443 120.570 -0.424 0.000 2.252 142 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 142 I C 2.379 178.210 176.117 -0.476 0.000 1.102 142 I CA 0.631 61.614 61.300 -0.529 0.000 1.385 142 I CB -1.001 36.486 38.000 -0.855 0.000 1.064 142 I HN -0.116 nan 8.210 nan 0.000 0.414 143 A N 0.895 123.474 122.820 -0.401 0.000 1.902 143 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 143 A C 2.570 180.109 177.584 -0.076 0.000 1.181 143 A CA 1.973 53.854 52.037 -0.260 0.000 0.623 143 A CB -0.727 18.163 19.000 -0.183 0.000 0.818 143 A HN 0.416 nan 8.150 nan 0.000 0.443 144 A N -0.511 122.266 122.820 -0.073 0.000 1.902 144 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 144 A C 2.035 179.638 177.584 0.031 0.000 1.181 144 A CA 2.125 54.154 52.037 -0.013 0.000 0.623 144 A CB -0.340 18.648 19.000 -0.019 0.000 0.818 144 A HN 0.363 nan 8.150 nan 0.000 0.443 145 K N -0.975 119.442 120.400 0.028 0.000 2.097 145 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 145 K C 1.697 178.418 176.600 0.201 0.000 1.050 145 K CA 1.094 57.433 56.287 0.086 0.000 0.938 145 K CB -0.714 31.825 32.500 0.064 0.000 0.718 145 K HN 0.533 nan 8.250 nan 0.000 0.442 146 Y N 1.457 121.766 120.300 0.016 0.000 2.128 146 Y HA -0.215 4.334 4.550 -0.002 0.000 0.284 146 Y C 2.265 178.210 175.900 0.075 0.000 1.154 146 Y CA 1.220 59.373 58.100 0.088 0.000 1.149 146 Y CB -0.501 38.038 38.460 0.132 0.000 0.976 146 Y HN 0.089 nan 8.280 nan 0.000 0.505 147 K N 0.456 120.972 120.400 0.194 0.000 2.057 147 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 147 K C 1.850 178.489 176.600 0.065 0.000 1.049 147 K CA 1.837 58.178 56.287 0.091 0.000 0.931 147 K CB -0.125 32.406 32.500 0.051 0.000 0.714 147 K HN 0.376 nan 8.250 nan 0.000 0.440 148 E N 0.496 120.735 120.200 0.066 0.000 2.110 148 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 148 E C 1.856 178.480 176.600 0.041 0.000 0.988 148 E CA 1.057 57.484 56.400 0.044 0.000 0.804 148 E CB -0.032 29.693 29.700 0.042 0.000 0.745 148 E HN 0.336 nan 8.360 nan 0.000 0.458 149 L N -0.418 120.839 121.223 0.056 0.000 2.552 149 L HA 0.080 4.420 4.340 -0.000 0.000 0.227 149 L C 1.275 178.159 176.870 0.023 0.000 1.146 149 L CA 0.433 55.290 54.840 0.029 0.000 0.858 149 L CB -0.104 41.963 42.059 0.013 0.000 0.969 149 L HN 0.304 nan 8.230 nan 0.000 0.451 150 G N -1.013 107.812 108.800 0.042 0.000 2.142 150 G HA2 -0.354 3.605 3.960 -0.000 0.000 0.225 150 G HA3 -0.354 3.605 3.960 -0.000 0.000 0.225 150 G C 0.067 175.006 174.900 0.065 0.000 1.015 150 G CA 0.434 45.554 45.100 0.034 0.000 0.716 150 G HN 0.361 nan 8.290 nan 0.000 0.508 151 Y N -0.494 119.748 120.300 -0.097 0.000 3.127 151 Y HA 0.478 5.030 4.550 0.003 0.000 0.196 151 Y C 1.092 176.946 175.900 -0.076 0.000 0.920 151 Y CA 1.185 59.194 58.100 -0.152 0.000 1.664 151 Y CB 0.323 38.576 38.460 -0.345 0.000 1.399 151 Y HN 0.284 nan 8.280 nan 0.000 0.435 152 Q N 1.875 121.663 119.800 -0.019 0.000 2.448 152 Q HA -0.114 4.225 4.340 -0.000 0.000 0.357 152 Q C -0.190 175.603 176.000 -0.345 0.000 1.443 152 Q CA 0.884 56.700 55.803 0.021 0.000 0.996 152 Q CB -1.419 27.312 28.738 -0.012 0.000 1.180 152 Q HN 0.809 nan 8.270 nan 0.000 0.338 153 G N 0.000 108.560 108.800 -0.400 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 44.800 45.100 -0.500 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925