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 3m3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDIHI RLFKSHPETL EKHDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTELT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFESEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.085 176.094 -0.015 0.000 1.182 1 V CA 0.000 62.335 62.300 0.058 0.000 1.235 1 V CB 0.000 31.862 31.823 0.064 0.000 1.184 2 L N 2.955 124.166 121.223 -0.021 0.000 2.342 2 L HA 0.770 5.007 4.340 -0.172 0.000 0.271 2 L C 0.500 177.284 176.870 -0.144 0.000 1.008 2 L CA 0.295 54.941 54.840 -0.324 0.000 0.818 2 L CB 2.195 43.539 42.059 -1.192 0.000 1.296 2 L HN 0.926 nan 8.230 nan 0.000 0.427 3 S N 0.250 115.859 115.700 -0.151 0.000 2.589 3 S HA 0.087 4.454 4.470 -0.172 0.000 0.265 3 S C 0.936 175.574 174.600 0.062 0.000 1.342 3 S CA -0.234 57.952 58.200 -0.023 0.000 1.005 3 S CB 0.789 63.968 63.200 -0.035 0.000 0.909 3 S HN 0.639 nan 8.310 nan 0.000 0.555 4 E N 1.687 121.969 120.200 0.137 0.000 2.153 4 E HA -0.004 4.242 4.350 -0.172 0.000 0.194 4 E C 2.005 178.689 176.600 0.141 0.000 0.988 4 E CA 1.705 58.227 56.400 0.202 0.000 0.811 4 E CB -1.091 28.690 29.700 0.134 0.000 0.746 4 E HN 0.852 nan 8.360 nan 0.000 0.466 5 G N 0.302 109.139 108.800 0.061 0.000 2.418 5 G HA2 -0.269 3.587 3.960 -0.172 0.000 0.217 5 G HA3 -0.269 3.587 3.960 -0.172 0.000 0.217 5 G C 1.457 176.365 174.900 0.014 0.000 1.158 5 G CA 0.770 45.890 45.100 0.033 0.000 0.771 5 G HN 0.345 nan 8.290 nan 0.000 0.545 6 E N -0.249 119.916 120.200 -0.059 0.000 2.051 6 E HA -0.160 4.087 4.350 -0.172 0.000 0.192 6 E C 2.225 178.758 176.600 -0.111 0.000 0.991 6 E CA 0.999 57.308 56.400 -0.151 0.000 0.799 6 E CB -0.238 29.274 29.700 -0.313 0.000 0.748 6 E HN 0.721 nan 8.360 nan 0.000 0.449 7 W N 1.409 122.725 121.300 0.027 0.000 2.363 7 W HA -0.178 4.354 4.660 -0.213 0.000 0.296 7 W C 2.423 178.968 176.519 0.045 0.000 1.212 7 W CA 0.603 57.965 57.345 0.029 0.000 1.260 7 W CB -0.060 29.408 29.460 0.014 0.000 1.131 7 W HN 0.128 nan 8.180 nan 0.000 0.530 8 Q N 0.159 120.113 119.800 0.255 0.000 2.170 8 Q HA -0.174 4.063 4.340 -0.172 0.000 0.203 8 Q C 2.154 178.264 176.000 0.184 0.000 0.976 8 Q CA 1.180 57.094 55.803 0.186 0.000 0.858 8 Q CB -0.467 28.342 28.738 0.119 0.000 0.907 8 Q HN 0.431 nan 8.270 nan 0.000 0.433 9 L N -0.375 120.936 121.223 0.147 0.000 2.109 9 L HA -0.146 4.090 4.340 -0.172 0.000 0.207 9 L C 2.256 179.265 176.870 0.232 0.000 1.086 9 L CA 0.545 55.478 54.840 0.155 0.000 0.760 9 L CB -0.235 41.871 42.059 0.079 0.000 0.910 9 L HN 0.088 nan 8.230 nan 0.000 0.437 10 V N 0.188 120.232 119.914 0.217 0.000 2.261 10 V HA -0.290 3.727 4.120 -0.172 0.000 0.246 10 V C 2.283 178.551 176.094 0.290 0.000 1.047 10 V CA 1.674 64.130 62.300 0.260 0.000 1.015 10 V CB -0.344 31.644 31.823 0.276 0.000 0.642 10 V HN 0.355 nan 8.190 nan 0.000 0.446 11 L N -0.563 120.823 121.223 0.272 0.000 2.291 11 L HA -0.126 4.111 4.340 -0.172 0.000 0.214 11 L C 2.486 179.489 176.870 0.223 0.000 1.120 11 L CA 1.499 56.480 54.840 0.235 0.000 0.799 11 L CB -0.762 41.400 42.059 0.172 0.000 0.925 11 L HN 0.505 nan 8.230 nan 0.000 0.446 12 H N 0.502 119.653 119.070 0.135 0.000 2.363 12 H HA -0.125 4.328 4.556 -0.173 0.000 0.301 12 H C 2.071 177.434 175.328 0.058 0.000 1.074 12 H CA 1.879 57.978 56.048 0.086 0.000 1.354 12 H CB 0.134 29.942 29.762 0.076 0.000 1.397 12 H HN 0.146 nan 8.280 nan 0.000 0.516 13 V N -1.950 118.020 119.914 0.094 0.000 2.719 13 V HA -0.111 3.906 4.120 -0.172 0.000 0.252 13 V C 2.259 178.260 176.094 -0.156 0.000 1.065 13 V CA 1.273 63.523 62.300 -0.084 0.000 1.086 13 V CB -0.869 31.014 31.823 0.100 0.000 0.700 13 V HN 0.567 nan 8.190 nan 0.000 0.467 14 W N 1.276 122.491 121.300 -0.141 0.000 2.388 14 W HA -0.099 4.463 4.660 -0.164 0.000 0.294 14 W C 2.512 178.907 176.519 -0.205 0.000 1.212 14 W CA 2.124 59.371 57.345 -0.163 0.000 1.271 14 W CB -0.153 29.257 29.460 -0.082 0.000 1.126 14 W HN 0.442 nan 8.180 nan 0.000 0.535 15 A N 0.743 123.530 122.820 -0.055 0.000 2.024 15 A HA -0.225 3.991 4.320 -0.172 0.000 0.220 15 A C 1.957 179.363 177.584 -0.296 0.000 1.164 15 A CA 1.633 53.585 52.037 -0.142 0.000 0.643 15 A CB -0.577 18.365 19.000 -0.096 0.000 0.806 15 A HN 0.173 nan 8.150 nan 0.000 0.451 16 K N -0.400 119.739 120.400 -0.434 0.000 2.167 16 K HA 0.020 4.236 4.320 -0.172 0.000 0.203 16 K C 1.892 178.140 176.600 -0.587 0.000 1.052 16 K CA 1.054 57.035 56.287 -0.510 0.000 0.956 16 K CB -0.523 31.512 32.500 -0.775 0.000 0.735 16 K HN 0.371 nan 8.250 nan 0.000 0.451 17 V N 2.092 121.505 119.914 -0.836 0.000 2.343 17 V HA -0.200 3.817 4.120 -0.172 0.000 0.247 17 V C 1.975 177.532 176.094 -0.895 0.000 1.051 17 V CA 1.643 63.196 62.300 -1.245 0.000 1.036 17 V CB -0.459 30.319 31.823 -1.741 0.000 0.654 17 V HN 0.356 nan 8.190 nan 0.000 0.451 18 E N 0.095 119.903 120.200 -0.654 0.000 2.396 18 E HA -0.177 4.070 4.350 -0.172 0.000 0.200 18 E C 2.120 178.586 176.600 -0.224 0.000 1.023 18 E CA 0.950 57.143 56.400 -0.346 0.000 0.857 18 E CB -0.204 29.381 29.700 -0.192 0.000 0.775 18 E HN 0.636 nan 8.360 nan 0.000 0.525 19 A N 1.003 123.691 122.820 -0.220 0.000 2.119 19 A HA -0.095 4.121 4.320 -0.172 0.000 0.216 19 A C 0.881 178.426 177.584 -0.064 0.000 1.152 19 A CA 0.797 52.771 52.037 -0.105 0.000 0.708 19 A CB 0.415 19.379 19.000 -0.060 0.000 0.805 19 A HN 0.075 nan 8.150 nan 0.000 0.460 20 D N -1.379 118.968 120.400 -0.089 0.000 2.934 20 D HA 0.267 4.803 4.640 -0.172 0.000 0.249 20 D C 0.653 176.937 176.300 -0.026 0.000 1.293 20 D CA -0.213 53.787 54.000 0.000 0.000 0.812 20 D CB 0.337 41.202 40.800 0.107 0.000 1.439 20 D HN -0.127 nan 8.370 nan 0.000 0.555 21 V N 1.529 121.380 119.914 -0.105 0.000 2.295 21 V HA -0.172 3.845 4.120 -0.172 0.000 0.246 21 V C 2.632 178.717 176.094 -0.014 0.000 1.049 21 V CA 2.207 64.433 62.300 -0.125 0.000 1.024 21 V CB -0.706 31.062 31.823 -0.091 0.000 0.648 21 V HN 0.553 nan 8.190 nan 0.000 0.447 22 A N 0.726 123.549 122.820 0.005 0.000 1.873 22 A HA -0.172 4.045 4.320 -0.172 0.000 0.218 22 A C 2.450 180.049 177.584 0.026 0.000 1.193 22 A CA 2.283 54.330 52.037 0.017 0.000 0.629 22 A CB -1.428 17.577 19.000 0.009 0.000 0.826 22 A HN 0.538 nan 8.150 nan 0.000 0.447 23 G N -1.489 107.331 108.800 0.034 0.000 2.418 23 G HA2 -0.257 3.599 3.960 -0.172 0.000 0.217 23 G HA3 -0.257 3.599 3.960 -0.172 0.000 0.217 23 G C 1.478 176.372 174.900 -0.010 0.000 1.158 23 G CA 1.078 46.180 45.100 0.004 0.000 0.771 23 G HN 0.763 nan 8.290 nan 0.000 0.545 24 H N 0.436 119.447 119.070 -0.097 0.000 2.353 24 H HA -0.089 4.361 4.556 -0.176 0.000 0.300 24 H C 2.949 178.221 175.328 -0.093 0.000 1.090 24 H CA 1.016 56.993 56.048 -0.119 0.000 1.327 24 H CB -0.282 29.370 29.762 -0.182 0.000 1.383 24 H HN 0.418 nan 8.280 nan 0.000 0.508 25 G N 0.594 109.439 108.800 0.075 0.000 2.418 25 G HA2 -0.260 3.596 3.960 -0.172 0.000 0.217 25 G HA3 -0.260 3.596 3.960 -0.172 0.000 0.217 25 G C 1.601 176.564 174.900 0.105 0.000 1.158 25 G CA 0.523 45.670 45.100 0.078 0.000 0.771 25 G HN 0.412 nan 8.290 nan 0.000 0.545 26 Q N 0.009 119.830 119.800 0.034 0.000 2.050 26 Q HA -0.113 4.124 4.340 -0.172 0.000 0.202 26 Q C 2.262 178.230 176.000 -0.053 0.000 0.980 26 Q CA 1.494 57.288 55.803 -0.015 0.000 0.840 26 Q CB -0.108 28.604 28.738 -0.043 0.000 0.898 26 Q HN 0.319 nan 8.270 nan 0.000 0.424 27 D N 0.319 120.674 120.400 -0.074 0.000 2.144 27 D HA -0.105 4.431 4.640 -0.172 0.000 0.199 27 D C 1.733 177.963 176.300 -0.117 0.000 0.984 27 D CA 0.890 54.829 54.000 -0.101 0.000 0.834 27 D CB -0.055 40.663 40.800 -0.137 0.000 0.955 27 D HN 0.223 nan 8.370 nan 0.000 0.465 28 I N -0.060 120.433 120.570 -0.128 0.000 2.202 28 I HA -0.240 3.827 4.170 -0.172 0.000 0.242 28 I C 2.035 177.959 176.117 -0.322 0.000 1.091 28 I CA 1.098 62.283 61.300 -0.191 0.000 1.368 28 I CB -0.111 37.773 38.000 -0.192 0.000 1.058 28 I HN 0.050 nan 8.210 nan 0.000 0.410 29 H N 0.208 119.073 119.070 -0.343 0.000 2.357 29 H HA -0.093 4.368 4.556 -0.157 0.000 0.301 29 H C 2.266 177.106 175.328 -0.812 0.000 1.082 29 H CA 1.692 57.290 56.048 -0.750 0.000 1.342 29 H CB -0.015 29.305 29.762 -0.737 0.000 1.389 29 H HN 0.219 nan 8.280 nan 0.000 0.511 30 I N 0.186 120.585 120.570 -0.286 0.000 2.163 30 I HA -0.299 3.768 4.170 -0.172 0.000 0.243 30 I C 2.603 178.631 176.117 -0.149 0.000 1.085 30 I CA 1.257 62.463 61.300 -0.156 0.000 1.347 30 I CB -0.115 37.834 38.000 -0.084 0.000 1.044 30 I HN 0.145 nan 8.210 nan 0.000 0.408 31 R N 1.278 121.676 120.500 -0.169 0.000 2.073 31 R HA -0.192 4.044 4.340 -0.172 0.000 0.234 31 R C 2.137 178.348 176.300 -0.149 0.000 1.134 31 R CA 1.719 57.721 56.100 -0.163 0.000 0.952 31 R CB -0.912 29.287 30.300 -0.168 0.000 0.850 31 R HN 0.262 nan 8.270 nan 0.000 0.433 32 L N -0.274 120.835 121.223 -0.191 0.000 2.046 32 L HA -0.032 4.205 4.340 -0.172 0.000 0.208 32 L C 1.745 178.636 176.870 0.035 0.000 1.077 32 L CA 1.725 56.510 54.840 -0.093 0.000 0.747 32 L CB -0.560 41.398 42.059 -0.168 0.000 0.896 32 L HN 0.151 nan 8.230 nan 0.000 0.432 33 F N 0.047 120.000 119.950 0.005 0.000 2.325 33 F HA -0.053 4.376 4.527 -0.162 0.000 0.299 33 F C 2.268 178.041 175.800 -0.046 0.000 1.090 33 F CA 0.837 58.835 58.000 -0.002 0.000 1.392 33 F CB -0.992 38.006 39.000 -0.003 0.000 1.053 33 F HN 0.130 nan 8.300 nan 0.000 0.521 34 K N -0.416 120.032 120.400 0.080 0.000 2.116 34 K HA -0.016 4.200 4.320 -0.172 0.000 0.203 34 K C 2.123 178.656 176.600 -0.112 0.000 1.052 34 K CA 1.372 57.651 56.287 -0.013 0.000 0.952 34 K CB -0.370 32.102 32.500 -0.046 0.000 0.729 34 K HN 0.061 nan 8.250 nan 0.000 0.446 35 S N 0.151 115.746 115.700 -0.174 0.000 2.414 35 S HA -0.037 4.330 4.470 -0.172 0.000 0.227 35 S C 0.021 174.169 174.600 -0.752 0.000 1.022 35 S CA 0.808 58.765 58.200 -0.406 0.000 0.958 35 S CB -0.012 62.979 63.200 -0.349 0.000 0.797 35 S HN 0.353 nan 8.310 nan 0.000 0.493 36 H N -0.540 118.404 119.070 -0.210 0.000 2.761 36 H HA 0.296 4.750 4.556 -0.171 0.000 0.263 36 H C -2.369 172.902 175.328 -0.094 0.000 1.292 36 H CA -1.479 54.405 56.048 -0.273 0.000 1.540 36 H CB 1.215 30.626 29.762 -0.585 0.000 1.569 36 H HN 0.021 nan 8.280 nan 0.000 0.510 37 P HA -0.203 nan 4.420 nan 0.000 0.220 37 P C 1.609 178.937 177.300 0.047 0.000 1.148 37 P CA 0.989 64.110 63.100 0.034 0.000 0.803 37 P CB 0.488 32.190 31.700 0.003 0.000 0.782 38 E N -0.795 119.437 120.200 0.054 0.000 2.204 38 E HA -0.144 4.103 4.350 -0.172 0.000 0.195 38 E C 1.359 177.991 176.600 0.054 0.000 0.990 38 E CA 1.397 57.848 56.400 0.084 0.000 0.821 38 E CB -1.690 28.105 29.700 0.158 0.000 0.750 38 E HN 0.130 nan 8.360 nan 0.000 0.477 39 T N 1.609 116.154 114.554 -0.015 0.000 2.759 39 T HA -0.117 4.129 4.350 -0.172 0.000 0.269 39 T C 1.710 176.570 174.700 0.266 0.000 1.042 39 T CA 1.298 63.447 62.100 0.082 0.000 1.140 39 T CB -0.266 68.736 68.868 0.223 0.000 0.864 39 T HN 0.147 nan 8.240 nan 0.000 0.455 40 L N 1.406 122.660 121.223 0.051 0.000 2.275 40 L HA 0.010 4.246 4.340 -0.172 0.000 0.215 40 L C 2.135 178.938 176.870 -0.111 0.000 1.119 40 L CA 1.514 56.136 54.840 -0.365 0.000 0.790 40 L CB -0.461 41.267 42.059 -0.552 0.000 0.919 40 L HN 0.051 nan 8.230 nan 0.000 0.443 41 E N 0.054 120.265 120.200 0.017 0.000 2.118 41 E HA -0.203 4.044 4.350 -0.172 0.000 0.195 41 E C 2.016 178.668 176.600 0.086 0.000 0.992 41 E CA 1.045 57.477 56.400 0.053 0.000 0.804 41 E CB -0.349 29.409 29.700 0.096 0.000 0.741 41 E HN 0.462 nan 8.360 nan 0.000 0.458 42 K N 0.497 120.996 120.400 0.165 0.000 2.116 42 K HA -0.036 4.181 4.320 -0.172 0.000 0.203 42 K C 0.545 177.175 176.600 0.050 0.000 1.052 42 K CA 0.536 56.903 56.287 0.134 0.000 0.952 42 K CB -0.293 32.336 32.500 0.216 0.000 0.729 42 K HN 0.292 nan 8.250 nan 0.000 0.446 43 H N 1.610 120.697 119.070 0.030 0.000 2.799 43 H HA 0.056 4.504 4.556 -0.179 0.000 0.225 43 H C 0.742 175.948 175.328 -0.203 0.000 1.904 43 H CA -0.335 55.670 56.048 -0.072 0.000 1.344 43 H CB -0.020 29.814 29.762 0.120 0.000 1.744 43 H HN 0.064 nan 8.280 nan 0.000 0.542 44 D N 1.426 121.773 120.400 -0.089 0.000 2.204 44 D HA -0.255 4.282 4.640 -0.172 0.000 0.189 44 D C 1.974 178.180 176.300 -0.158 0.000 1.006 44 D CA 1.269 55.208 54.000 -0.102 0.000 0.855 44 D CB 0.151 40.896 40.800 -0.091 0.000 0.946 44 D HN 0.419 nan 8.370 nan 0.000 0.448 45 R N -0.833 119.472 120.500 -0.325 0.000 2.377 45 R HA -0.125 4.112 4.340 -0.172 0.000 0.207 45 R C 0.941 177.100 176.300 -0.236 0.000 1.075 45 R CA 0.448 56.344 56.100 -0.340 0.000 1.035 45 R CB -0.122 29.862 30.300 -0.527 0.000 0.857 45 R HN 0.208 nan 8.270 nan 0.000 0.475 46 F N -0.921 119.009 119.950 -0.032 0.000 2.678 46 F HA 0.235 4.657 4.527 -0.174 0.000 0.305 46 F C 1.519 177.195 175.800 -0.206 0.000 1.090 46 F CA -0.389 57.520 58.000 -0.151 0.000 1.272 46 F CB 0.192 39.064 39.000 -0.214 0.000 1.060 46 F HN -0.213 nan 8.300 nan 0.000 0.576 47 K N 0.292 120.710 120.400 0.029 0.000 2.280 47 K HA -0.152 4.064 4.320 -0.172 0.000 0.202 47 K C 1.793 178.415 176.600 0.037 0.000 1.047 47 K CA 1.236 57.517 56.287 -0.010 0.000 0.942 47 K CB -0.270 32.232 32.500 0.004 0.000 0.739 47 K HN 0.440 nan 8.250 nan 0.000 0.457 48 H N -0.827 118.244 119.070 0.001 0.000 2.539 48 H HA 0.044 4.498 4.556 -0.171 0.000 0.267 48 H C 0.055 175.393 175.328 0.017 0.000 0.982 48 H CA -0.159 55.892 56.048 0.006 0.000 1.146 48 H CB -0.029 29.738 29.762 0.009 0.000 1.382 48 H HN -0.069 nan 8.280 nan 0.000 0.577 49 L N 2.630 123.645 121.223 -0.346 0.000 2.462 49 L HA 0.116 4.353 4.340 -0.172 0.000 0.283 49 L C 1.033 177.843 176.870 -0.100 0.000 1.166 49 L CA 0.334 55.024 54.840 -0.250 0.000 0.964 49 L CB 0.883 42.806 42.059 -0.225 0.000 1.294 49 L HN 0.064 nan 8.230 nan 0.000 0.449 50 K N 0.284 120.652 120.400 -0.054 0.000 2.393 50 K HA 0.157 4.374 4.320 -0.172 0.000 0.193 50 K C 0.495 177.086 176.600 -0.015 0.000 1.026 50 K CA 0.358 56.631 56.287 -0.023 0.000 1.064 50 K CB 0.433 32.930 32.500 -0.005 0.000 0.833 50 K HN 0.448 nan 8.250 nan 0.000 0.521 51 T N -1.049 113.494 114.554 -0.018 0.000 2.906 51 T HA 0.158 4.405 4.350 -0.172 0.000 0.295 51 T C 0.333 175.025 174.700 -0.013 0.000 1.075 51 T CA -0.658 61.435 62.100 -0.012 0.000 1.005 51 T CB 1.852 70.713 68.868 -0.011 0.000 1.136 51 T HN 0.030 nan 8.240 nan 0.000 0.498 52 E N 1.186 121.380 120.200 -0.012 0.000 2.077 52 E HA -0.089 4.158 4.350 -0.172 0.000 0.193 52 E C 2.124 178.710 176.600 -0.024 0.000 0.989 52 E CA 1.246 57.636 56.400 -0.016 0.000 0.800 52 E CB -0.060 29.629 29.700 -0.018 0.000 0.746 52 E HN 0.674 nan 8.360 nan 0.000 0.452 53 A N 0.832 123.640 122.820 -0.021 0.000 1.902 53 A HA -0.251 3.966 4.320 -0.172 0.000 0.217 53 A C 1.921 179.489 177.584 -0.026 0.000 1.181 53 A CA 1.658 53.681 52.037 -0.022 0.000 0.623 53 A CB -0.485 18.505 19.000 -0.016 0.000 0.818 53 A HN 0.250 nan 8.150 nan 0.000 0.443 54 E N -0.885 119.299 120.200 -0.027 0.000 2.038 54 E HA -0.225 4.022 4.350 -0.172 0.000 0.195 54 E C 2.092 178.657 176.600 -0.059 0.000 1.000 54 E CA 1.690 58.068 56.400 -0.037 0.000 0.803 54 E CB -0.229 29.444 29.700 -0.045 0.000 0.750 54 E HN 0.653 nan 8.360 nan 0.000 0.448 55 M N 0.182 119.746 119.600 -0.060 0.000 2.108 55 M HA -0.216 4.160 4.480 -0.172 0.000 0.261 55 M C 2.140 178.389 176.300 -0.084 0.000 1.066 55 M CA 1.517 56.769 55.300 -0.079 0.000 1.107 55 M CB -0.021 32.557 32.600 -0.037 0.000 1.356 55 M HN -0.061 nan 8.290 nan 0.000 0.406 56 K N -0.393 119.971 120.400 -0.058 0.000 2.148 56 K HA -0.040 4.177 4.320 -0.172 0.000 0.204 56 K C 1.730 178.303 176.600 -0.044 0.000 1.050 56 K CA 1.215 57.471 56.287 -0.052 0.000 0.942 56 K CB -0.061 32.414 32.500 -0.041 0.000 0.724 56 K HN 0.293 nan 8.250 nan 0.000 0.446 57 A N 0.696 123.494 122.820 -0.036 0.000 2.208 57 A HA 0.006 4.223 4.320 -0.172 0.000 0.209 57 A C 0.971 178.546 177.584 -0.016 0.000 1.161 57 A CA 0.131 52.156 52.037 -0.020 0.000 0.782 57 A CB 0.093 19.087 19.000 -0.010 0.000 0.816 57 A HN 0.144 nan 8.150 nan 0.000 0.477 58 S N -0.042 115.636 115.700 -0.036 0.000 2.422 58 S HA 0.207 4.573 4.470 -0.172 0.000 0.283 58 S C 0.691 175.282 174.600 -0.016 0.000 1.163 58 S CA -0.249 57.939 58.200 -0.020 0.000 1.054 58 S CB 0.701 63.865 63.200 -0.061 0.000 0.967 58 S HN 0.462 nan 8.310 nan 0.000 0.499 59 E N 3.118 123.332 120.200 0.024 0.000 2.274 59 E HA -0.076 4.171 4.350 -0.172 0.000 0.194 59 E C 1.312 177.945 176.600 0.055 0.000 0.996 59 E CA 0.695 57.112 56.400 0.028 0.000 0.840 59 E CB 0.086 29.808 29.700 0.037 0.000 0.772 59 E HN 0.782 nan 8.360 nan 0.000 0.491 60 D N 0.371 120.834 120.400 0.104 0.000 2.087 60 D HA -0.195 4.342 4.640 -0.172 0.000 0.192 60 D C 1.897 178.291 176.300 0.157 0.000 0.993 60 D CA 0.857 54.986 54.000 0.214 0.000 0.828 60 D CB -0.172 40.856 40.800 0.381 0.000 0.968 60 D HN 0.195 nan 8.370 nan 0.000 0.448 61 L N 0.374 121.485 121.223 -0.186 0.000 2.012 61 L HA -0.222 4.015 4.340 -0.172 0.000 0.210 61 L C 2.557 179.280 176.870 -0.244 0.000 1.073 61 L CA 1.643 56.074 54.840 -0.680 0.000 0.748 61 L CB -0.364 41.224 42.059 -0.784 0.000 0.891 61 L HN 0.100 nan 8.230 nan 0.000 0.431 62 K N 0.589 120.918 120.400 -0.117 0.000 2.032 62 K HA -0.245 3.972 4.320 -0.172 0.000 0.209 62 K C 2.155 178.768 176.600 0.021 0.000 1.048 62 K CA 2.121 58.384 56.287 -0.041 0.000 0.927 62 K CB -0.038 32.450 32.500 -0.020 0.000 0.712 62 K HN 0.421 nan 8.250 nan 0.000 0.441 63 K N -0.901 119.536 120.400 0.060 0.000 2.148 63 K HA -0.232 3.985 4.320 -0.172 0.000 0.204 63 K C 2.087 178.770 176.600 0.138 0.000 1.050 63 K CA 1.793 58.136 56.287 0.093 0.000 0.942 63 K CB -0.518 32.045 32.500 0.105 0.000 0.724 63 K HN 0.257 nan 8.250 nan 0.000 0.446 64 H N 1.101 120.222 119.070 0.085 0.000 2.290 64 H HA -0.044 4.415 4.556 -0.162 0.000 0.298 64 H C 2.205 177.619 175.328 0.144 0.000 1.087 64 H CA 2.447 58.580 56.048 0.142 0.000 1.291 64 H CB -0.651 29.233 29.762 0.205 0.000 1.369 64 H HN 0.346 nan 8.280 nan 0.000 0.492 65 G N -0.145 108.663 108.800 0.014 0.000 2.442 65 G HA2 -0.230 3.626 3.960 -0.172 0.000 0.219 65 G HA3 -0.230 3.626 3.960 -0.172 0.000 0.219 65 G C 1.875 176.805 174.900 0.051 0.000 1.141 65 G CA 1.179 46.340 45.100 0.102 0.000 0.763 65 G HN 0.403 nan 8.290 nan 0.000 0.554 66 V N 0.899 120.838 119.914 0.043 0.000 2.343 66 V HA -0.181 3.835 4.120 -0.172 0.000 0.247 66 V C 3.150 179.270 176.094 0.045 0.000 1.051 66 V CA 2.332 64.657 62.300 0.041 0.000 1.036 66 V CB -0.890 30.956 31.823 0.039 0.000 0.654 66 V HN 0.385 nan 8.190 nan 0.000 0.451 67 T N -0.423 114.155 114.554 0.040 0.000 2.708 67 T HA -0.211 4.036 4.350 -0.172 0.000 0.266 67 T C 1.816 176.538 174.700 0.037 0.000 1.037 67 T CA 1.783 63.913 62.100 0.049 0.000 1.146 67 T CB -0.216 68.697 68.868 0.075 0.000 0.865 67 T HN 0.597 nan 8.240 nan 0.000 0.435 68 E N 0.450 120.643 120.200 -0.012 0.000 2.028 68 E HA -0.077 4.170 4.350 -0.172 0.000 0.191 68 E C 2.127 178.752 176.600 0.041 0.000 0.988 68 E CA 0.892 57.299 56.400 0.012 0.000 0.799 68 E CB -0.201 29.492 29.700 -0.012 0.000 0.755 68 E HN 0.249 nan 8.360 nan 0.000 0.447 69 L N 0.700 121.971 121.223 0.080 0.000 2.141 69 L HA -0.129 4.107 4.340 -0.172 0.000 0.209 69 L C 2.386 179.380 176.870 0.207 0.000 1.094 69 L CA 1.534 56.485 54.840 0.186 0.000 0.763 69 L CB -0.781 41.380 42.059 0.170 0.000 0.908 69 L HN 0.092 nan 8.230 nan 0.000 0.437 70 T N -0.476 114.150 114.554 0.119 0.000 2.708 70 T HA -0.184 4.062 4.350 -0.172 0.000 0.266 70 T C 2.022 176.744 174.700 0.037 0.000 1.037 70 T CA 1.383 63.541 62.100 0.097 0.000 1.146 70 T CB -0.292 68.616 68.868 0.066 0.000 0.865 70 T HN 0.424 nan 8.240 nan 0.000 0.435 71 A N 1.137 123.966 122.820 0.014 0.000 1.902 71 A HA -0.013 4.204 4.320 -0.172 0.000 0.217 71 A C 2.229 179.740 177.584 -0.121 0.000 1.181 71 A CA 1.329 53.350 52.037 -0.027 0.000 0.623 71 A CB -0.750 18.252 19.000 0.004 0.000 0.818 71 A HN 0.425 nan 8.150 nan 0.000 0.443 72 L N 0.047 121.167 121.223 -0.170 0.000 2.093 72 L HA 0.060 4.297 4.340 -0.172 0.000 0.208 72 L C 2.346 178.891 176.870 -0.542 0.000 1.085 72 L CA 2.206 56.809 54.840 -0.394 0.000 0.755 72 L CB -1.074 40.748 42.059 -0.395 0.000 0.904 72 L HN 0.280 nan 8.230 nan 0.000 0.435 73 G N -0.752 107.777 108.800 -0.452 0.000 2.446 73 G HA2 -0.296 3.561 3.960 -0.172 0.000 0.217 73 G HA3 -0.296 3.561 3.960 -0.172 0.000 0.217 73 G C 1.597 176.272 174.900 -0.376 0.000 1.168 73 G CA 0.854 45.572 45.100 -0.637 0.000 0.771 73 G HN 0.630 nan 8.290 nan 0.000 0.551 74 A N 0.428 123.134 122.820 -0.191 0.000 1.972 74 A HA 0.098 4.315 4.320 -0.172 0.000 0.219 74 A C 2.398 179.893 177.584 -0.149 0.000 1.169 74 A CA 1.185 53.145 52.037 -0.129 0.000 0.635 74 A CB -0.298 18.663 19.000 -0.066 0.000 0.810 74 A HN 0.391 nan 8.150 nan 0.000 0.446 75 I N -0.435 120.027 120.570 -0.180 0.000 2.202 75 I HA -0.247 3.820 4.170 -0.172 0.000 0.242 75 I C 2.324 178.357 176.117 -0.141 0.000 1.091 75 I CA 1.113 62.339 61.300 -0.124 0.000 1.368 75 I CB -0.266 37.630 38.000 -0.173 0.000 1.058 75 I HN 0.284 nan 8.210 nan 0.000 0.410 76 L N 0.316 121.370 121.223 -0.281 0.000 2.083 76 L HA -0.214 4.023 4.340 -0.172 0.000 0.209 76 L C 2.319 179.036 176.870 -0.255 0.000 1.083 76 L CA 1.437 56.144 54.840 -0.221 0.000 0.752 76 L CB -0.529 41.304 42.059 -0.377 0.000 0.899 76 L HN 0.159 nan 8.230 nan 0.000 0.433 77 K N 0.158 120.407 120.400 -0.251 0.000 2.362 77 K HA -0.127 4.090 4.320 -0.172 0.000 0.200 77 K C 1.828 178.270 176.600 -0.263 0.000 1.046 77 K CA 0.813 56.972 56.287 -0.212 0.000 0.952 77 K CB 0.023 32.437 32.500 -0.143 0.000 0.753 77 K HN 0.246 nan 8.250 nan 0.000 0.466 78 K N 0.862 121.106 120.400 -0.260 0.000 2.439 78 K HA -0.001 4.216 4.320 -0.172 0.000 0.197 78 K C -0.171 176.150 176.600 -0.465 0.000 1.041 78 K CA 0.354 56.483 56.287 -0.262 0.000 0.970 78 K CB 0.069 32.494 32.500 -0.125 0.000 0.773 78 K HN -0.008 nan 8.250 nan 0.000 0.479 79 K N -0.201 119.698 120.400 -0.835 0.000 3.278 79 K HA -0.259 3.958 4.320 -0.172 0.000 0.270 79 K C 0.572 176.547 176.600 -1.041 0.000 0.955 79 K CA 0.182 55.367 56.287 -1.836 0.000 0.723 79 K CB -2.001 29.485 32.500 -1.690 0.000 1.382 79 K HN 0.602 nan 8.250 nan 0.000 0.461 80 G N 0.036 108.502 108.800 -0.557 0.000 2.241 80 G HA2 -0.348 3.508 3.960 -0.172 0.000 0.244 80 G HA3 -0.348 3.508 3.960 -0.172 0.000 0.244 80 G C -0.023 174.498 174.900 -0.632 0.000 0.998 80 G CA 0.389 45.232 45.100 -0.428 0.000 0.621 80 G HN 0.586 nan 8.290 nan 0.000 0.519 81 H N 1.687 120.495 119.070 -0.437 0.000 2.745 81 H HA 0.375 4.826 4.556 -0.176 0.000 0.235 81 H C 1.342 176.571 175.328 -0.166 0.000 1.815 81 H CA 0.267 56.146 56.048 -0.282 0.000 1.321 81 H CB -0.969 28.689 29.762 -0.175 0.000 1.716 81 H HN 0.763 nan 8.280 nan 0.000 0.546 82 H N 0.457 119.623 119.070 0.160 0.000 2.581 82 H HA 0.167 4.620 4.556 -0.172 0.000 0.275 82 H C 1.228 176.619 175.328 0.105 0.000 1.126 82 H CA -0.208 55.897 56.048 0.096 0.000 1.097 82 H CB 0.637 30.431 29.762 0.053 0.000 1.626 82 H HN 0.458 nan 8.280 nan 0.000 0.565 83 E N 2.040 122.445 120.200 0.341 0.000 2.118 83 E HA -0.190 4.057 4.350 -0.172 0.000 0.195 83 E C 2.164 178.851 176.600 0.146 0.000 0.992 83 E CA 1.297 57.827 56.400 0.217 0.000 0.804 83 E CB 0.020 29.808 29.700 0.147 0.000 0.741 83 E HN 0.568 nan 8.360 nan 0.000 0.458 84 A N 0.992 123.893 122.820 0.136 0.000 1.972 84 A HA -0.176 4.040 4.320 -0.172 0.000 0.219 84 A C 2.085 179.707 177.584 0.064 0.000 1.169 84 A CA 1.369 53.452 52.037 0.077 0.000 0.635 84 A CB -0.312 18.713 19.000 0.041 0.000 0.810 84 A HN 0.240 nan 8.150 nan 0.000 0.446 85 E N -0.733 119.513 120.200 0.076 0.000 2.140 85 E HA -0.026 4.221 4.350 -0.172 0.000 0.191 85 E C 1.803 178.436 176.600 0.056 0.000 0.973 85 E CA 0.443 56.877 56.400 0.056 0.000 0.829 85 E CB -0.106 29.620 29.700 0.044 0.000 0.781 85 E HN 0.418 nan 8.360 nan 0.000 0.466 86 L N 1.516 122.769 121.223 0.051 0.000 2.141 86 L HA -0.135 4.102 4.340 -0.172 0.000 0.209 86 L C 2.178 179.070 176.870 0.037 0.000 1.094 86 L CA 1.499 56.351 54.840 0.020 0.000 0.763 86 L CB -0.316 41.719 42.059 -0.040 0.000 0.908 86 L HN -0.025 nan 8.230 nan 0.000 0.437 87 K N -0.551 119.879 120.400 0.051 0.000 2.009 87 K HA -0.162 4.055 4.320 -0.172 0.000 0.210 87 K C -0.252 176.387 176.600 0.066 0.000 1.049 87 K CA 1.812 58.130 56.287 0.052 0.000 0.929 87 K CB -1.231 31.297 32.500 0.046 0.000 0.714 87 K HN 0.306 nan 8.250 nan 0.000 0.440 88 P HA -0.155 nan 4.420 nan 0.000 0.217 88 P C 1.268 178.644 177.300 0.127 0.000 1.150 88 P CA 0.836 63.986 63.100 0.082 0.000 0.832 88 P CB 0.124 31.869 31.700 0.075 0.000 0.787 89 L N -0.253 121.048 121.223 0.129 0.000 2.027 89 L HA -0.045 4.192 4.340 -0.172 0.000 0.206 89 L C 2.269 179.274 176.870 0.225 0.000 1.074 89 L CA 1.944 56.884 54.840 0.167 0.000 0.745 89 L CB -1.510 40.597 42.059 0.080 0.000 0.898 89 L HN -0.128 nan 8.230 nan 0.000 0.433 90 A N -1.111 121.811 122.820 0.169 0.000 1.908 90 A HA -0.308 3.909 4.320 -0.172 0.000 0.218 90 A C 2.270 179.979 177.584 0.208 0.000 1.181 90 A CA 2.010 54.211 52.037 0.273 0.000 0.627 90 A CB -0.714 18.404 19.000 0.196 0.000 0.818 90 A HN 0.615 nan 8.150 nan 0.000 0.445 91 Q N -0.029 119.843 119.800 0.121 0.000 2.030 91 Q HA -0.189 4.048 4.340 -0.172 0.000 0.204 91 Q C 2.508 178.516 176.000 0.014 0.000 0.986 91 Q CA 2.614 58.444 55.803 0.045 0.000 0.843 91 Q CB -0.191 28.568 28.738 0.034 0.000 0.904 91 Q HN 0.874 nan 8.270 nan 0.000 0.420 92 S N -1.157 114.587 115.700 0.072 0.000 2.387 92 S HA -0.135 4.231 4.470 -0.172 0.000 0.226 92 S C 1.518 176.032 174.600 -0.143 0.000 1.026 92 S CA 1.168 59.319 58.200 -0.082 0.000 0.972 92 S CB -0.403 62.812 63.200 0.024 0.000 0.814 92 S HN 0.437 nan 8.310 nan 0.000 0.477 93 H N 1.594 120.723 119.070 0.098 0.000 2.470 93 H HA 0.456 4.917 4.556 -0.158 0.000 0.289 93 H C 2.346 177.637 175.328 -0.060 0.000 1.033 93 H CA 0.999 57.161 56.048 0.190 0.000 1.331 93 H CB -0.349 29.616 29.762 0.338 0.000 1.414 93 H HN 0.574 nan 8.280 nan 0.000 0.545 94 A N -0.185 122.545 122.820 -0.149 0.000 1.903 94 A HA -0.084 4.132 4.320 -0.172 0.000 0.213 94 A C 2.343 179.752 177.584 -0.292 0.000 1.185 94 A CA 1.707 53.391 52.037 -0.590 0.000 0.628 94 A CB -0.527 18.039 19.000 -0.723 0.000 0.830 94 A HN 0.526 nan 8.150 nan 0.000 0.446 95 T N -3.497 110.945 114.554 -0.187 0.000 3.042 95 T HA 0.185 4.432 4.350 -0.172 0.000 0.245 95 T C 1.776 176.385 174.700 -0.151 0.000 1.029 95 T CA 1.080 63.102 62.100 -0.131 0.000 1.120 95 T CB 0.062 68.868 68.868 -0.103 0.000 0.917 95 T HN 0.272 nan 8.240 nan 0.000 0.467 96 K N 0.044 120.292 120.400 -0.253 0.000 2.172 96 K HA 0.230 4.447 4.320 -0.172 0.000 0.203 96 K C 2.265 178.701 176.600 -0.274 0.000 1.040 96 K CA 0.646 56.749 56.287 -0.307 0.000 0.974 96 K CB 0.034 32.258 32.500 -0.461 0.000 0.857 96 K HN 0.327 nan 8.250 nan 0.000 0.464 97 H N 2.001 120.993 119.070 -0.129 0.000 2.548 97 H HA 0.107 4.559 4.556 -0.173 0.000 0.268 97 H C -0.380 174.891 175.328 -0.094 0.000 0.975 97 H CA 0.552 56.515 56.048 -0.141 0.000 1.195 97 H CB 0.094 29.695 29.762 -0.269 0.000 1.397 97 H HN 0.006 nan 8.280 nan 0.000 0.572 98 K N 0.931 121.319 120.400 -0.020 0.000 4.838 98 K HA -0.161 4.056 4.320 -0.172 0.000 0.300 98 K C -0.577 176.005 176.600 -0.030 0.000 0.861 98 K CA 0.416 56.668 56.287 -0.059 0.000 0.929 98 K CB -2.129 30.333 32.500 -0.064 0.000 1.772 98 K HN 0.278 nan 8.250 nan 0.000 0.422 99 I N 2.745 123.333 120.570 0.029 0.000 2.359 99 I HA 0.226 4.293 4.170 -0.172 0.000 0.284 99 I C -1.804 174.361 176.117 0.081 0.000 1.018 99 I CA -2.641 58.711 61.300 0.087 0.000 1.173 99 I CB 1.002 39.196 38.000 0.325 0.000 1.326 99 I HN 0.101 nan 8.210 nan 0.000 0.462 100 P HA 0.148 nan 4.420 nan 0.000 0.269 100 P C 1.252 178.540 177.300 -0.021 0.000 1.215 100 P CA -0.318 62.705 63.100 -0.129 0.000 0.780 100 P CB 1.352 32.815 31.700 -0.396 0.000 0.898 101 I N 1.502 122.076 120.570 0.008 0.000 2.335 101 I HA -0.217 3.850 4.170 -0.172 0.000 0.251 101 I C 2.171 178.214 176.117 -0.122 0.000 1.129 101 I CA 1.734 62.980 61.300 -0.089 0.000 1.402 101 I CB -1.199 36.723 38.000 -0.131 0.000 1.069 101 I HN 0.546 nan 8.210 nan 0.000 0.424 102 K N 0.193 120.495 120.400 -0.163 0.000 2.147 102 K HA -0.215 4.001 4.320 -0.172 0.000 0.205 102 K C 2.199 178.492 176.600 -0.511 0.000 1.049 102 K CA 1.369 57.454 56.287 -0.337 0.000 0.936 102 K CB -0.095 32.212 32.500 -0.322 0.000 0.722 102 K HN 0.120 nan 8.250 nan 0.000 0.446 103 Y N 0.310 120.368 120.300 -0.404 0.000 2.293 103 Y HA -0.123 4.321 4.550 -0.178 0.000 0.291 103 Y C 1.859 177.726 175.900 -0.055 0.000 1.137 103 Y CA 0.409 58.388 58.100 -0.202 0.000 1.202 103 Y CB -0.414 38.093 38.460 0.080 0.000 0.990 103 Y HN 0.031 nan 8.280 nan 0.000 0.537 104 L N 0.203 121.494 121.223 0.114 0.000 2.083 104 L HA -0.171 4.065 4.340 -0.172 0.000 0.209 104 L C 2.158 179.073 176.870 0.075 0.000 1.083 104 L CA 1.468 56.375 54.840 0.112 0.000 0.752 104 L CB -1.030 41.046 42.059 0.029 0.000 0.899 104 L HN 0.215 nan 8.230 nan 0.000 0.433 105 E N -1.361 118.814 120.200 -0.042 0.000 2.031 105 E HA -0.214 4.033 4.350 -0.172 0.000 0.193 105 E C 2.177 178.838 176.600 0.101 0.000 0.994 105 E CA 1.064 57.455 56.400 -0.015 0.000 0.800 105 E CB -0.170 29.468 29.700 -0.102 0.000 0.752 105 E HN 0.247 nan 8.360 nan 0.000 0.447 106 F N 1.327 121.244 119.950 -0.055 0.000 2.091 106 F HA -0.222 4.197 4.527 -0.180 0.000 0.299 106 F C 2.421 178.196 175.800 -0.041 0.000 1.103 106 F CA 1.565 59.456 58.000 -0.181 0.000 1.228 106 F CB -1.058 37.699 39.000 -0.405 0.000 0.984 106 F HN 0.099 nan 8.300 nan 0.000 0.477 107 E N -0.040 120.285 120.200 0.208 0.000 2.110 107 E HA -0.160 4.087 4.350 -0.172 0.000 0.193 107 E C 2.248 178.910 176.600 0.103 0.000 0.988 107 E CA 1.646 58.122 56.400 0.126 0.000 0.804 107 E CB -0.121 29.666 29.700 0.144 0.000 0.745 107 E HN 0.207 nan 8.360 nan 0.000 0.458 108 S N 0.323 116.100 115.700 0.129 0.000 2.383 108 S HA -0.145 4.222 4.470 -0.172 0.000 0.227 108 S C 1.648 176.322 174.600 0.124 0.000 1.026 108 S CA 1.286 59.560 58.200 0.123 0.000 0.981 108 S CB -0.232 63.049 63.200 0.134 0.000 0.818 108 S HN 0.358 nan 8.310 nan 0.000 0.472 109 E N 1.655 121.938 120.200 0.138 0.000 2.072 109 E HA -0.073 4.173 4.350 -0.172 0.000 0.191 109 E C 2.396 179.058 176.600 0.103 0.000 0.985 109 E CA 0.941 57.423 56.400 0.137 0.000 0.801 109 E CB -0.317 29.482 29.700 0.164 0.000 0.750 109 E HN 0.484 nan 8.360 nan 0.000 0.452 110 A N 1.624 124.486 122.820 0.071 0.000 1.873 110 A HA -0.248 3.969 4.320 -0.172 0.000 0.218 110 A C 2.256 179.852 177.584 0.020 0.000 1.193 110 A CA 1.568 53.613 52.037 0.012 0.000 0.629 110 A CB -0.859 18.116 19.000 -0.043 0.000 0.826 110 A HN 0.170 nan 8.150 nan 0.000 0.447 111 I N -0.598 119.989 120.570 0.030 0.000 2.163 111 I HA -0.296 3.770 4.170 -0.172 0.000 0.243 111 I C 2.344 178.477 176.117 0.026 0.000 1.085 111 I CA 1.701 63.020 61.300 0.032 0.000 1.347 111 I CB -0.384 37.666 38.000 0.082 0.000 1.044 111 I HN 0.322 nan 8.210 nan 0.000 0.408 112 I N -0.344 120.281 120.570 0.092 0.000 2.286 112 I HA -0.339 3.728 4.170 -0.172 0.000 0.248 112 I C 2.685 178.811 176.117 0.015 0.000 1.115 112 I CA 1.305 62.702 61.300 0.161 0.000 1.392 112 I CB -0.672 37.476 38.000 0.247 0.000 1.065 112 I HN 0.338 nan 8.210 nan 0.000 0.418 113 H N 0.754 119.704 119.070 -0.201 0.000 2.319 113 H HA -0.141 4.307 4.556 -0.179 0.000 0.299 113 H C 2.314 177.320 175.328 -0.537 0.000 1.092 113 H CA 2.122 57.823 56.048 -0.579 0.000 1.302 113 H CB 0.144 29.716 29.762 -0.317 0.000 1.373 113 H HN 0.138 nan 8.280 nan 0.000 0.497 114 V N 1.062 120.877 119.914 -0.165 0.000 2.427 114 V HA -0.217 3.799 4.120 -0.172 0.000 0.248 114 V C 2.748 178.712 176.094 -0.218 0.000 1.051 114 V CA 0.923 63.118 62.300 -0.176 0.000 1.048 114 V CB -0.494 31.261 31.823 -0.113 0.000 0.666 114 V HN 0.224 nan 8.190 nan 0.000 0.456 115 L N 0.738 121.822 121.223 -0.232 0.000 2.083 115 L HA -0.169 4.068 4.340 -0.172 0.000 0.209 115 L C 2.589 179.328 176.870 -0.217 0.000 1.083 115 L CA 2.244 56.877 54.840 -0.344 0.000 0.752 115 L CB -1.402 40.076 42.059 -0.969 0.000 0.899 115 L HN 0.712 nan 8.230 nan 0.000 0.433 116 H N -2.126 116.875 119.070 -0.114 0.000 2.363 116 H HA 0.030 4.488 4.556 -0.164 0.000 0.301 116 H C 1.987 177.261 175.328 -0.090 0.000 1.074 116 H CA 1.329 57.428 56.048 0.085 0.000 1.354 116 H CB -0.954 28.904 29.762 0.160 0.000 1.397 116 H HN 0.168 nan 8.280 nan 0.000 0.516 117 S N 0.681 116.509 115.700 0.214 0.000 2.359 117 S HA -0.095 4.272 4.470 -0.172 0.000 0.224 117 S C 2.132 176.648 174.600 -0.141 0.000 1.035 117 S CA 1.516 59.729 58.200 0.022 0.000 1.018 117 S CB -0.096 63.050 63.200 -0.089 0.000 0.876 117 S HN 0.464 nan 8.310 nan 0.000 0.448 118 R N -0.184 120.148 120.500 -0.281 0.000 2.173 118 R HA 0.114 4.351 4.340 -0.172 0.000 0.208 118 R C 0.278 176.123 176.300 -0.759 0.000 1.035 118 R CA 0.723 56.481 56.100 -0.571 0.000 1.004 118 R CB 0.152 29.984 30.300 -0.780 0.000 0.917 118 R HN 0.449 nan 8.270 nan 0.000 0.462 119 H N -0.581 118.468 119.070 -0.034 0.000 2.674 119 H HA 0.182 4.634 4.556 -0.175 0.000 0.235 119 H C -1.970 173.415 175.328 0.095 0.000 1.330 119 H CA -1.592 54.464 56.048 0.014 0.000 1.052 119 H CB 1.033 30.787 29.762 -0.014 0.000 1.954 119 H HN 0.095 nan 8.280 nan 0.000 0.566 120 P HA -0.133 nan 4.420 nan 0.000 0.215 120 P C 1.757 179.143 177.300 0.143 0.000 1.157 120 P CA 1.382 64.561 63.100 0.131 0.000 0.874 120 P CB -0.098 31.620 31.700 0.029 0.000 0.790 121 G N -1.008 107.862 108.800 0.116 0.000 2.776 121 G HA2 -0.106 3.750 3.960 -0.172 0.000 0.209 121 G HA3 -0.106 3.750 3.960 -0.172 0.000 0.209 121 G C 0.864 175.854 174.900 0.149 0.000 1.145 121 G CA 0.263 45.426 45.100 0.105 0.000 0.791 121 G HN 0.216 nan 8.290 nan 0.000 0.530 122 D N -1.046 119.489 120.400 0.224 0.000 2.540 122 D HA 0.142 4.678 4.640 -0.172 0.000 0.229 122 D C -0.789 175.743 176.300 0.386 0.000 1.250 122 D CA -0.374 53.793 54.000 0.277 0.000 0.817 122 D CB 0.593 41.551 40.800 0.263 0.000 1.060 122 D HN 0.174 nan 8.370 nan 0.000 0.508 123 F N 1.095 121.118 119.950 0.120 0.000 2.566 123 F HA 0.384 4.804 4.527 -0.178 0.000 0.352 123 F C 0.503 176.351 175.800 0.079 0.000 1.534 123 F CA -0.716 57.352 58.000 0.113 0.000 1.097 123 F CB 0.508 39.594 39.000 0.143 0.000 1.488 123 F HN -0.200 nan 8.300 nan 0.000 0.562 124 G N 0.557 109.342 108.800 -0.026 0.000 2.563 124 G HA2 0.412 4.269 3.960 -0.172 0.000 0.283 124 G HA3 0.412 4.269 3.960 -0.172 0.000 0.283 124 G C 1.071 175.857 174.900 -0.190 0.000 1.309 124 G CA -0.066 44.984 45.100 -0.084 0.000 1.022 124 G HN 0.536 nan 8.290 nan 0.000 0.501 125 A N -0.221 122.520 122.820 -0.132 0.000 1.884 125 A HA -0.173 4.044 4.320 -0.172 0.000 0.219 125 A C 1.944 179.439 177.584 -0.148 0.000 1.197 125 A CA 2.464 54.420 52.037 -0.134 0.000 0.637 125 A CB -0.584 18.367 19.000 -0.080 0.000 0.827 125 A HN 0.573 nan 8.150 nan 0.000 0.450 126 D N -0.271 120.062 120.400 -0.111 0.000 2.224 126 D HA 0.068 4.605 4.640 -0.172 0.000 0.205 126 D C 2.112 178.347 176.300 -0.109 0.000 0.965 126 D CA 1.236 55.179 54.000 -0.094 0.000 0.852 126 D CB -0.405 40.358 40.800 -0.062 0.000 0.947 126 D HN 0.488 nan 8.370 nan 0.000 0.494 127 A N 0.981 123.721 122.820 -0.133 0.000 1.929 127 A HA -0.187 4.029 4.320 -0.172 0.000 0.216 127 A C 2.182 179.607 177.584 -0.265 0.000 1.176 127 A CA 1.068 53.047 52.037 -0.096 0.000 0.628 127 A CB -0.518 18.514 19.000 0.054 0.000 0.816 127 A HN 0.115 nan 8.150 nan 0.000 0.444 128 Q N -0.607 118.822 119.800 -0.620 0.000 2.045 128 Q HA -0.162 4.074 4.340 -0.172 0.000 0.206 128 Q C 2.211 178.094 176.000 -0.196 0.000 0.991 128 Q CA 1.602 57.045 55.803 -0.600 0.000 0.851 128 Q CB -0.543 27.895 28.738 -0.501 0.000 0.911 128 Q HN 0.683 nan 8.270 nan 0.000 0.418 129 G N 0.271 108.979 108.800 -0.154 0.000 2.440 129 G HA2 -0.275 3.582 3.960 -0.172 0.000 0.218 129 G HA3 -0.275 3.582 3.960 -0.172 0.000 0.218 129 G C 1.435 176.287 174.900 -0.080 0.000 1.154 129 G CA 0.979 46.025 45.100 -0.091 0.000 0.767 129 G HN 0.449 nan 8.290 nan 0.000 0.552 130 A N 0.103 122.871 122.820 -0.086 0.000 1.898 130 A HA 0.092 4.309 4.320 -0.172 0.000 0.216 130 A C 2.314 179.859 177.584 -0.065 0.000 1.181 130 A CA 2.145 54.118 52.037 -0.108 0.000 0.620 130 A CB -0.338 18.609 19.000 -0.088 0.000 0.819 130 A HN 0.391 nan 8.150 nan 0.000 0.442 131 M N 0.325 119.956 119.600 0.051 0.000 2.175 131 M HA -0.071 4.306 4.480 -0.172 0.000 0.264 131 M C 1.667 178.023 176.300 0.094 0.000 1.063 131 M CA 1.612 56.997 55.300 0.142 0.000 1.119 131 M CB -0.711 32.106 32.600 0.361 0.000 1.377 131 M HN 0.462 nan 8.290 nan 0.000 0.415 132 N N 0.075 118.816 118.700 0.067 0.000 2.166 132 N HA -0.166 4.470 4.740 -0.172 0.000 0.186 132 N C 1.572 177.094 175.510 0.019 0.000 1.019 132 N CA 1.317 54.401 53.050 0.056 0.000 0.856 132 N CB -0.021 38.489 38.487 0.039 0.000 0.993 132 N HN 0.485 nan 8.380 nan 0.000 0.426 133 K N 0.562 120.939 120.400 -0.038 0.000 2.057 133 K HA -0.023 4.194 4.320 -0.172 0.000 0.206 133 K C 2.097 178.651 176.600 -0.077 0.000 1.050 133 K CA 1.036 57.276 56.287 -0.078 0.000 0.935 133 K CB -0.071 32.335 32.500 -0.157 0.000 0.715 133 K HN 0.118 nan 8.250 nan 0.000 0.439 134 A N 1.505 124.260 122.820 -0.108 0.000 1.877 134 A HA -0.140 4.077 4.320 -0.172 0.000 0.216 134 A C 2.109 179.767 177.584 0.122 0.000 1.186 134 A CA 1.310 53.334 52.037 -0.022 0.000 0.620 134 A CB -0.666 18.343 19.000 0.014 0.000 0.822 134 A HN 0.157 nan 8.150 nan 0.000 0.443 135 L N -0.148 121.136 121.223 0.101 0.000 2.141 135 L HA -0.172 4.065 4.340 -0.172 0.000 0.209 135 L C 2.706 179.690 176.870 0.190 0.000 1.094 135 L CA 1.504 56.441 54.840 0.161 0.000 0.763 135 L CB -0.612 41.524 42.059 0.128 0.000 0.908 135 L HN 0.679 nan 8.230 nan 0.000 0.437 136 E N 1.128 121.394 120.200 0.109 0.000 2.110 136 E HA -0.273 3.974 4.350 -0.172 0.000 0.193 136 E C 2.238 178.886 176.600 0.080 0.000 0.988 136 E CA 1.404 57.848 56.400 0.073 0.000 0.804 136 E CB -0.222 29.500 29.700 0.036 0.000 0.745 136 E HN 0.399 nan 8.360 nan 0.000 0.458 137 L N 0.697 121.992 121.223 0.120 0.000 2.046 137 L HA -0.089 4.147 4.340 -0.172 0.000 0.208 137 L C 2.427 179.416 176.870 0.198 0.000 1.077 137 L CA 1.783 56.719 54.840 0.160 0.000 0.747 137 L CB -0.801 41.393 42.059 0.225 0.000 0.896 137 L HN 0.253 nan 8.230 nan 0.000 0.432 138 F N 0.394 120.380 119.950 0.060 0.000 2.134 138 F HA -0.186 4.349 4.527 0.014 0.000 0.299 138 F C 2.441 178.172 175.800 -0.115 0.000 1.097 138 F CA 1.632 59.589 58.000 -0.073 0.000 1.264 138 F CB -0.326 38.617 39.000 -0.094 0.000 1.001 138 F HN -0.001 nan 8.300 nan 0.000 0.479 139 R N 0.615 120.987 120.500 -0.213 0.000 2.092 139 R HA -0.103 4.134 4.340 -0.172 0.000 0.231 139 R C 2.245 178.357 176.300 -0.313 0.000 1.119 139 R CA 1.537 57.412 56.100 -0.375 0.000 0.970 139 R CB -0.342 29.876 30.300 -0.136 0.000 0.864 139 R HN 0.346 nan 8.270 nan 0.000 0.440 140 K N 0.646 120.949 120.400 -0.161 0.000 1.985 140 K HA -0.146 4.071 4.320 -0.172 0.000 0.210 140 K C 1.609 178.125 176.600 -0.140 0.000 1.047 140 K CA 1.559 57.777 56.287 -0.115 0.000 0.932 140 K CB -0.183 32.295 32.500 -0.036 0.000 0.716 140 K HN 0.104 nan 8.250 nan 0.000 0.439 141 D N 0.958 121.291 120.400 -0.111 0.000 2.144 141 D HA -0.108 4.429 4.640 -0.172 0.000 0.199 141 D C 1.797 177.967 176.300 -0.216 0.000 0.984 141 D CA 0.744 54.695 54.000 -0.081 0.000 0.834 141 D CB -0.098 40.758 40.800 0.095 0.000 0.955 141 D HN 0.147 nan 8.370 nan 0.000 0.465 142 I N 0.283 120.593 120.570 -0.434 0.000 2.617 142 I HA -0.121 3.946 4.170 -0.172 0.000 0.256 142 I C 1.980 177.771 176.117 -0.544 0.000 1.167 142 I CA 0.326 61.313 61.300 -0.521 0.000 1.469 142 I CB 0.127 37.631 38.000 -0.827 0.000 1.098 142 I HN -0.115 nan 8.210 nan 0.000 0.436 143 A N 0.726 123.258 122.820 -0.480 0.000 1.933 143 A HA -0.165 4.052 4.320 -0.172 0.000 0.218 143 A C 2.448 179.948 177.584 -0.141 0.000 1.175 143 A CA 1.684 53.502 52.037 -0.365 0.000 0.628 143 A CB -0.703 18.152 19.000 -0.242 0.000 0.814 143 A HN 0.494 nan 8.150 nan 0.000 0.444 144 A N -0.262 122.490 122.820 -0.114 0.000 1.898 144 A HA -0.103 4.114 4.320 -0.172 0.000 0.216 144 A C 2.093 179.672 177.584 -0.009 0.000 1.181 144 A CA 1.574 53.585 52.037 -0.043 0.000 0.620 144 A CB -0.329 18.648 19.000 -0.038 0.000 0.819 144 A HN 0.379 nan 8.150 nan 0.000 0.442 145 K N -0.937 119.452 120.400 -0.018 0.000 2.063 145 K HA -0.157 4.060 4.320 -0.172 0.000 0.208 145 K C 1.834 178.509 176.600 0.124 0.000 1.048 145 K CA 1.335 57.642 56.287 0.033 0.000 0.928 145 K CB -0.612 31.903 32.500 0.024 0.000 0.713 145 K HN 0.564 nan 8.250 nan 0.000 0.442 146 Y N 1.852 122.114 120.300 -0.062 0.000 2.114 146 Y HA -0.213 4.238 4.550 -0.165 0.000 0.282 146 Y C 2.279 178.147 175.900 -0.054 0.000 1.165 146 Y CA 1.177 59.247 58.100 -0.050 0.000 1.148 146 Y CB -0.509 37.923 38.460 -0.047 0.000 0.972 146 Y HN 0.081 nan 8.280 nan 0.000 0.504 147 K N -0.117 120.361 120.400 0.129 0.000 2.097 147 K HA -0.184 4.033 4.320 -0.172 0.000 0.205 147 K C 1.941 178.534 176.600 -0.012 0.000 1.050 147 K CA 1.515 57.827 56.287 0.042 0.000 0.938 147 K CB -0.228 32.292 32.500 0.033 0.000 0.718 147 K HN 0.331 nan 8.250 nan 0.000 0.442 148 E N 0.770 120.968 120.200 -0.003 0.000 2.171 148 E HA -0.174 4.073 4.350 -0.172 0.000 0.197 148 E C 1.466 178.030 176.600 -0.060 0.000 0.997 148 E CA 0.980 57.364 56.400 -0.025 0.000 0.810 148 E CB -0.027 29.668 29.700 -0.009 0.000 0.738 148 E HN 0.239 nan 8.360 nan 0.000 0.467 149 L N -0.547 120.634 121.223 -0.070 0.000 2.591 149 L HA 0.196 4.433 4.340 -0.172 0.000 0.228 149 L C 0.798 177.507 176.870 -0.268 0.000 1.133 149 L CA 0.048 54.811 54.840 -0.128 0.000 0.880 149 L CB -0.092 41.907 42.059 -0.101 0.000 1.033 149 L HN 0.152 nan 8.230 nan 0.000 0.450 150 G N -1.519 107.115 108.800 -0.277 0.000 2.675 150 G HA2 -0.082 3.775 3.960 -0.172 0.000 0.686 150 G HA3 -0.082 3.775 3.960 -0.172 0.000 0.686 150 G C -0.797 173.854 174.900 -0.414 0.000 1.215 150 G CA -0.786 44.016 45.100 -0.496 0.000 0.777 150 G HN 0.027 nan 8.290 nan 0.000 0.638 151 Y N -2.077 118.203 120.300 -0.033 0.000 2.502 151 Y HA -0.153 4.293 4.550 -0.174 0.000 0.036 151 Y C 0.805 176.692 175.900 -0.023 0.000 1.697 151 Y CA 0.190 58.266 58.100 -0.039 0.000 1.422 151 Y CB -0.993 37.426 38.460 -0.069 0.000 2.067 151 Y HN 0.962 nan 8.280 nan 0.000 0.253 152 Q N 0.792 120.690 119.800 0.163 0.000 2.193 152 Q HA 0.614 4.850 4.340 -0.172 0.000 0.246 152 Q C 0.911 176.993 176.000 0.136 0.000 0.959 152 Q CA -0.104 55.766 55.803 0.111 0.000 0.904 152 Q CB 1.374 30.153 28.738 0.068 0.000 1.238 152 Q HN 0.933 nan 8.270 nan 0.000 0.469 153 G N 0.000 108.897 108.800 0.161 0.000 5.446 153 G HA2 0.000 3.857 3.960 -0.172 0.000 0.244 153 G HA3 0.000 3.857 3.960 -0.172 0.000 0.244 153 G CA 0.000 45.230 45.100 0.216 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925