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 2zt1_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA 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 0.000 176.066 176.094 -0.046 0.000 1.182 1 V CA 0.000 62.302 62.300 0.003 0.000 1.235 1 V CB 0.000 31.833 31.823 0.017 0.000 1.184 2 L N 3.770 124.932 121.223 -0.102 0.000 2.417 2 L HA 0.583 4.867 4.340 -0.093 0.000 0.268 2 L C 1.059 177.843 176.870 -0.142 0.000 1.158 2 L CA 0.827 55.460 54.840 -0.344 0.000 0.819 2 L CB 1.554 42.928 42.059 -1.141 0.000 1.112 2 L HN 0.937 nan 8.230 nan 0.000 0.458 3 S N 0.948 116.566 115.700 -0.138 0.000 2.614 3 S HA 0.199 4.613 4.470 -0.093 0.000 0.265 3 S C 0.901 175.555 174.600 0.090 0.000 1.303 3 S CA -0.638 57.561 58.200 -0.001 0.000 1.000 3 S CB 0.851 64.040 63.200 -0.019 0.000 0.935 3 S HN 0.590 nan 8.310 nan 0.000 0.551 4 E N 1.659 121.958 120.200 0.166 0.000 2.085 4 E HA -0.102 4.193 4.350 -0.093 0.000 0.194 4 E C 2.167 178.859 176.600 0.153 0.000 0.994 4 E CA 1.584 58.115 56.400 0.219 0.000 0.801 4 E CB -1.147 28.635 29.700 0.137 0.000 0.743 4 E HN 0.905 nan 8.360 nan 0.000 0.453 5 G N 1.250 110.093 108.800 0.071 0.000 2.446 5 G HA2 -0.299 3.606 3.960 -0.093 0.000 0.217 5 G HA3 -0.299 3.606 3.960 -0.093 0.000 0.217 5 G C 1.486 176.397 174.900 0.018 0.000 1.168 5 G CA 0.920 46.044 45.100 0.039 0.000 0.771 5 G HN 0.303 nan 8.290 nan 0.000 0.551 6 E N -0.377 119.792 120.200 -0.051 0.000 2.077 6 E HA -0.139 4.155 4.350 -0.093 0.000 0.193 6 E C 2.217 178.750 176.600 -0.113 0.000 0.989 6 E CA 0.856 57.171 56.400 -0.142 0.000 0.800 6 E CB -0.220 29.312 29.700 -0.280 0.000 0.746 6 E HN 0.729 nan 8.360 nan 0.000 0.452 7 W N 1.362 122.677 121.300 0.027 0.000 2.338 7 W HA -0.203 4.398 4.660 -0.098 0.000 0.304 7 W C 2.595 179.146 176.519 0.055 0.000 1.212 7 W CA 0.943 58.309 57.345 0.034 0.000 1.264 7 W CB -0.115 29.359 29.460 0.024 0.000 1.142 7 W HN 0.162 nan 8.180 nan 0.000 0.512 8 Q N 0.552 120.516 119.800 0.273 0.000 2.124 8 Q HA -0.208 4.077 4.340 -0.093 0.000 0.202 8 Q C 2.073 178.188 176.000 0.191 0.000 0.977 8 Q CA 1.580 57.502 55.803 0.199 0.000 0.850 8 Q CB -0.380 28.431 28.738 0.122 0.000 0.901 8 Q HN 0.366 nan 8.270 nan 0.000 0.429 9 L N -0.544 120.764 121.223 0.141 0.000 2.046 9 L HA -0.188 4.096 4.340 -0.093 0.000 0.208 9 L C 2.367 179.378 176.870 0.235 0.000 1.077 9 L CA 0.778 55.708 54.840 0.149 0.000 0.747 9 L CB -0.415 41.686 42.059 0.069 0.000 0.896 9 L HN 0.142 nan 8.230 nan 0.000 0.432 10 V N 0.181 120.226 119.914 0.219 0.000 2.295 10 V HA -0.288 3.777 4.120 -0.093 0.000 0.246 10 V C 2.244 178.534 176.094 0.327 0.000 1.049 10 V CA 1.761 64.225 62.300 0.273 0.000 1.024 10 V CB -0.345 31.622 31.823 0.240 0.000 0.648 10 V HN 0.366 nan 8.190 nan 0.000 0.447 11 L N -0.950 120.463 121.223 0.316 0.000 2.395 11 L HA -0.060 4.225 4.340 -0.093 0.000 0.218 11 L C 2.393 179.416 176.870 0.254 0.000 1.130 11 L CA 0.928 55.941 54.840 0.289 0.000 0.826 11 L CB -0.671 41.523 42.059 0.226 0.000 0.941 11 L HN 0.441 nan 8.230 nan 0.000 0.451 12 H N -0.350 118.813 119.070 0.153 0.000 2.357 12 H HA -0.144 4.356 4.556 -0.094 0.000 0.301 12 H C 2.159 177.523 175.328 0.059 0.000 1.082 12 H CA 1.839 57.945 56.048 0.095 0.000 1.342 12 H CB 0.113 29.927 29.762 0.086 0.000 1.389 12 H HN 0.028 nan 8.280 nan 0.000 0.511 13 V N 0.293 120.273 119.914 0.110 0.000 2.453 13 V HA -0.169 3.895 4.120 -0.093 0.000 0.247 13 V C 2.099 178.094 176.094 -0.166 0.000 1.048 13 V CA 1.667 63.936 62.300 -0.052 0.000 1.049 13 V CB -0.543 31.372 31.823 0.154 0.000 0.672 13 V HN 0.689 nan 8.190 nan 0.000 0.457 14 W N 0.501 121.726 121.300 -0.126 0.000 2.363 14 W HA -0.189 4.418 4.660 -0.088 0.000 0.296 14 W C 2.313 178.708 176.519 -0.206 0.000 1.212 14 W CA 1.740 58.991 57.345 -0.157 0.000 1.260 14 W CB -0.299 29.124 29.460 -0.061 0.000 1.131 14 W HN 0.412 nan 8.180 nan 0.000 0.530 15 A N 0.759 123.514 122.820 -0.108 0.000 2.024 15 A HA -0.223 4.041 4.320 -0.093 0.000 0.220 15 A C 1.939 179.322 177.584 -0.335 0.000 1.164 15 A CA 1.603 53.529 52.037 -0.185 0.000 0.643 15 A CB -0.562 18.360 19.000 -0.129 0.000 0.806 15 A HN 0.097 nan 8.150 nan 0.000 0.451 16 K N -0.265 119.852 120.400 -0.471 0.000 2.097 16 K HA -0.014 4.250 4.320 -0.093 0.000 0.205 16 K C 1.931 178.178 176.600 -0.589 0.000 1.050 16 K CA 1.164 57.122 56.287 -0.549 0.000 0.938 16 K CB -0.936 31.021 32.500 -0.904 0.000 0.718 16 K HN 0.368 nan 8.250 nan 0.000 0.442 17 V N 2.049 121.446 119.914 -0.861 0.000 2.343 17 V HA -0.194 3.870 4.120 -0.093 0.000 0.247 17 V C 1.935 177.536 176.094 -0.823 0.000 1.051 17 V CA 1.628 63.198 62.300 -1.217 0.000 1.036 17 V CB -0.455 30.299 31.823 -1.781 0.000 0.654 17 V HN 0.373 nan 8.190 nan 0.000 0.451 18 E N 0.185 120.000 120.200 -0.641 0.000 2.463 18 E HA -0.117 4.177 4.350 -0.093 0.000 0.201 18 E C 2.056 178.530 176.600 -0.210 0.000 1.045 18 E CA 0.843 57.035 56.400 -0.347 0.000 0.872 18 E CB -0.182 29.388 29.700 -0.216 0.000 0.797 18 E HN 0.627 nan 8.360 nan 0.000 0.538 19 A N 1.244 123.942 122.820 -0.202 0.000 2.119 19 A HA -0.086 4.179 4.320 -0.093 0.000 0.216 19 A C 0.949 178.504 177.584 -0.047 0.000 1.152 19 A CA 0.741 52.719 52.037 -0.097 0.000 0.708 19 A CB 0.407 19.367 19.000 -0.067 0.000 0.805 19 A HN 0.079 nan 8.150 nan 0.000 0.460 20 D N -1.266 119.108 120.400 -0.042 0.000 3.118 20 D HA 0.233 4.817 4.640 -0.093 0.000 0.259 20 D C 0.661 177.001 176.300 0.067 0.000 1.292 20 D CA -0.181 53.846 54.000 0.044 0.000 0.784 20 D CB 0.082 40.950 40.800 0.113 0.000 1.413 20 D HN -0.121 nan 8.370 nan 0.000 0.583 21 V N 1.135 121.017 119.914 -0.053 0.000 2.343 21 V HA -0.173 3.891 4.120 -0.093 0.000 0.247 21 V C 2.609 178.703 176.094 -0.001 0.000 1.051 21 V CA 2.252 64.499 62.300 -0.088 0.000 1.036 21 V CB -0.660 31.116 31.823 -0.079 0.000 0.654 21 V HN 0.529 nan 8.190 nan 0.000 0.451 22 A N 0.453 123.277 122.820 0.007 0.000 1.930 22 A HA -0.030 4.235 4.320 -0.093 0.000 0.217 22 A C 2.396 179.980 177.584 -0.000 0.000 1.175 22 A CA 1.770 53.810 52.037 0.005 0.000 0.627 22 A CB -1.079 17.923 19.000 0.002 0.000 0.815 22 A HN 0.525 nan 8.150 nan 0.000 0.443 23 G N -1.198 107.606 108.800 0.007 0.000 2.402 23 G HA2 -0.195 3.710 3.960 -0.093 0.000 0.216 23 G HA3 -0.195 3.710 3.960 -0.093 0.000 0.216 23 G C 1.379 176.231 174.900 -0.080 0.000 1.162 23 G CA 1.229 46.299 45.100 -0.051 0.000 0.777 23 G HN 0.671 nan 8.290 nan 0.000 0.539 24 H N 0.138 119.141 119.070 -0.111 0.000 2.357 24 H HA 0.042 4.541 4.556 -0.094 0.000 0.301 24 H C 2.824 178.088 175.328 -0.107 0.000 1.082 24 H CA 1.371 57.345 56.048 -0.123 0.000 1.342 24 H CB -0.290 29.370 29.762 -0.170 0.000 1.389 24 H HN 0.352 nan 8.280 nan 0.000 0.511 25 G N 0.004 108.829 108.800 0.040 0.000 2.422 25 G HA2 -0.262 3.643 3.960 -0.093 0.000 0.218 25 G HA3 -0.262 3.643 3.960 -0.093 0.000 0.218 25 G C 1.480 176.334 174.900 -0.077 0.000 1.146 25 G CA 0.602 45.692 45.100 -0.017 0.000 0.769 25 G HN 0.396 nan 8.290 nan 0.000 0.547 26 Q N 0.055 119.806 119.800 -0.082 0.000 2.050 26 Q HA -0.107 4.178 4.340 -0.093 0.000 0.202 26 Q C 2.239 178.155 176.000 -0.140 0.000 0.980 26 Q CA 1.461 57.191 55.803 -0.121 0.000 0.840 26 Q CB -0.073 28.607 28.738 -0.095 0.000 0.898 26 Q HN 0.335 nan 8.270 nan 0.000 0.424 27 D N 0.384 120.714 120.400 -0.117 0.000 2.117 27 D HA -0.113 4.471 4.640 -0.093 0.000 0.198 27 D C 1.804 178.035 176.300 -0.114 0.000 0.982 27 D CA 0.944 54.875 54.000 -0.116 0.000 0.828 27 D CB -0.091 40.636 40.800 -0.121 0.000 0.967 27 D HN 0.242 nan 8.370 nan 0.000 0.464 28 I N 0.387 120.899 120.570 -0.097 0.000 2.252 28 I HA -0.195 3.919 4.170 -0.093 0.000 0.245 28 I C 2.338 178.333 176.117 -0.203 0.000 1.102 28 I CA 0.600 61.847 61.300 -0.088 0.000 1.385 28 I CB -0.037 37.944 38.000 -0.031 0.000 1.064 28 I HN -0.034 nan 8.210 nan 0.000 0.414 29 L N 0.269 121.305 121.223 -0.312 0.000 2.056 29 L HA -0.203 4.081 4.340 -0.093 0.000 0.207 29 L C 2.515 178.897 176.870 -0.813 0.000 1.078 29 L CA 1.401 55.839 54.840 -0.669 0.000 0.749 29 L CB -0.472 41.168 42.059 -0.698 0.000 0.901 29 L HN 0.213 nan 8.230 nan 0.000 0.433 30 I N -0.239 120.077 120.570 -0.423 0.000 2.163 30 I HA -0.339 3.775 4.170 -0.093 0.000 0.243 30 I C 2.855 178.861 176.117 -0.185 0.000 1.085 30 I CA 1.367 62.525 61.300 -0.237 0.000 1.347 30 I CB -0.353 37.562 38.000 -0.141 0.000 1.044 30 I HN 0.255 nan 8.210 nan 0.000 0.408 31 R N 0.987 121.379 120.500 -0.180 0.000 2.091 31 R HA -0.225 4.060 4.340 -0.093 0.000 0.238 31 R C 2.362 178.588 176.300 -0.124 0.000 1.136 31 R CA 1.547 57.557 56.100 -0.150 0.000 0.959 31 R CB -0.330 29.888 30.300 -0.136 0.000 0.856 31 R HN 0.220 nan 8.270 nan 0.000 0.437 32 L N 0.147 121.278 121.223 -0.154 0.000 2.012 32 L HA -0.145 4.140 4.340 -0.093 0.000 0.210 32 L C 1.802 178.708 176.870 0.060 0.000 1.073 32 L CA 1.810 56.623 54.840 -0.045 0.000 0.748 32 L CB -0.574 41.398 42.059 -0.145 0.000 0.891 32 L HN 0.136 nan 8.230 nan 0.000 0.431 33 F N 0.087 120.023 119.950 -0.024 0.000 2.234 33 F HA -0.095 4.374 4.527 -0.095 0.000 0.299 33 F C 2.391 178.143 175.800 -0.080 0.000 1.087 33 F CA 1.019 58.995 58.000 -0.040 0.000 1.340 33 F CB -1.005 37.947 39.000 -0.079 0.000 1.031 33 F HN 0.127 nan 8.300 nan 0.000 0.500 34 K N -0.382 120.060 120.400 0.070 0.000 2.103 34 K HA -0.045 4.219 4.320 -0.093 0.000 0.204 34 K C 2.169 178.688 176.600 -0.136 0.000 1.052 34 K CA 1.389 57.654 56.287 -0.036 0.000 0.945 34 K CB -0.291 32.170 32.500 -0.065 0.000 0.722 34 K HN 0.055 nan 8.250 nan 0.000 0.443 35 S N -0.164 115.407 115.700 -0.215 0.000 2.436 35 S HA -0.028 4.387 4.470 -0.093 0.000 0.228 35 S C 0.295 174.376 174.600 -0.865 0.000 1.014 35 S CA 0.653 58.549 58.200 -0.505 0.000 0.950 35 S CB 0.017 62.907 63.200 -0.517 0.000 0.784 35 S HN 0.309 nan 8.310 nan 0.000 0.504 36 H N -0.526 118.424 119.070 -0.201 0.000 2.651 36 H HA 0.231 4.737 4.556 -0.084 0.000 0.252 36 H C -2.529 172.732 175.328 -0.112 0.000 1.365 36 H CA -1.484 54.393 56.048 -0.284 0.000 1.539 36 H CB 1.032 30.450 29.762 -0.573 0.000 1.621 36 H HN 0.102 nan 8.280 nan 0.000 0.526 37 P HA -0.180 nan 4.420 nan 0.000 0.222 37 P C 1.766 179.087 177.300 0.035 0.000 1.147 37 P CA 1.022 64.133 63.100 0.019 0.000 0.790 37 P CB 0.424 32.117 31.700 -0.013 0.000 0.780 38 E N 0.024 120.242 120.200 0.030 0.000 2.267 38 E HA -0.191 4.104 4.350 -0.093 0.000 0.197 38 E C 1.429 178.064 176.600 0.059 0.000 0.998 38 E CA 2.054 58.491 56.400 0.062 0.000 0.830 38 E CB -1.631 28.128 29.700 0.098 0.000 0.751 38 E HN 0.328 nan 8.360 nan 0.000 0.491 39 T N -0.260 114.295 114.554 0.001 0.000 2.821 39 T HA -0.111 4.183 4.350 -0.093 0.000 0.267 39 T C 1.998 176.913 174.700 0.358 0.000 1.046 39 T CA 0.988 63.186 62.100 0.164 0.000 1.139 39 T CB -0.408 68.624 68.868 0.273 0.000 0.871 39 T HN 0.151 nan 8.240 nan 0.000 0.454 40 L N 1.737 123.044 121.223 0.141 0.000 2.131 40 L HA 0.128 4.412 4.340 -0.093 0.000 0.210 40 L C 2.419 179.314 176.870 0.041 0.000 1.092 40 L CA 1.867 56.572 54.840 -0.224 0.000 0.759 40 L CB -0.965 40.790 42.059 -0.507 0.000 0.903 40 L HN 0.308 nan 8.230 nan 0.000 0.435 41 E N -0.529 119.723 120.200 0.088 0.000 2.265 41 E HA -0.189 4.105 4.350 -0.093 0.000 0.196 41 E C 1.753 178.423 176.600 0.117 0.000 0.996 41 E CA 0.896 57.353 56.400 0.095 0.000 0.832 41 E CB -0.016 29.741 29.700 0.095 0.000 0.756 41 E HN 0.288 nan 8.360 nan 0.000 0.491 42 K N -0.338 120.158 120.400 0.160 0.000 2.432 42 K HA -0.007 4.258 4.320 -0.093 0.000 0.196 42 K C -0.360 176.161 176.600 -0.133 0.000 1.038 42 K CA 0.320 56.622 56.287 0.025 0.000 0.986 42 K CB 0.050 32.564 32.500 0.024 0.000 0.782 42 K HN 0.142 nan 8.250 nan 0.000 0.485 43 F N 1.423 121.384 119.950 0.018 0.000 2.293 43 F HA 0.143 4.615 4.527 -0.092 0.000 0.370 43 F C 1.000 176.727 175.800 -0.123 0.000 1.090 43 F CA -0.746 57.214 58.000 -0.066 0.000 1.133 43 F CB 1.188 40.210 39.000 0.036 0.000 1.360 43 F HN -0.162 nan 8.300 nan 0.000 0.489 44 D N 1.243 121.645 120.400 0.005 0.000 2.190 44 D HA -0.176 4.408 4.640 -0.093 0.000 0.200 44 D C 2.270 178.537 176.300 -0.055 0.000 0.992 44 D CA 1.199 55.189 54.000 -0.016 0.000 0.854 44 D CB -0.003 40.776 40.800 -0.034 0.000 0.936 44 D HN 0.475 nan 8.370 nan 0.000 0.462 45 R N -0.966 119.408 120.500 -0.211 0.000 2.127 45 R HA -0.116 4.168 4.340 -0.093 0.000 0.238 45 R C 1.010 177.108 176.300 -0.335 0.000 1.134 45 R CA 1.088 56.914 56.100 -0.455 0.000 0.975 45 R CB 0.019 29.689 30.300 -1.050 0.000 0.865 45 R HN 0.167 nan 8.270 nan 0.000 0.447 46 F N -0.506 119.468 119.950 0.040 0.000 2.767 46 F HA 0.168 4.638 4.527 -0.095 0.000 0.323 46 F C 1.377 177.010 175.800 -0.278 0.000 1.091 46 F CA -0.289 57.598 58.000 -0.188 0.000 1.192 46 F CB 0.208 39.004 39.000 -0.340 0.000 1.056 46 F HN -0.072 nan 8.300 nan 0.000 0.571 47 K N 0.985 121.407 120.400 0.036 0.000 2.442 47 K HA -0.177 4.087 4.320 -0.093 0.000 0.198 47 K C 1.571 178.165 176.600 -0.010 0.000 1.044 47 K CA 1.732 58.011 56.287 -0.013 0.000 0.948 47 K CB -0.855 31.659 32.500 0.023 0.000 0.762 47 K HN 0.439 nan 8.250 nan 0.000 0.472 48 H N 0.911 119.992 119.070 0.019 0.000 2.546 48 H HA 0.087 4.587 4.556 -0.093 0.000 0.277 48 H C 0.199 175.535 175.328 0.014 0.000 1.004 48 H CA -0.002 56.055 56.048 0.016 0.000 1.231 48 H CB -0.358 29.417 29.762 0.021 0.000 1.382 48 H HN 0.136 nan 8.280 nan 0.000 0.580 49 L N 2.194 123.152 121.223 -0.441 0.000 2.278 49 L HA 0.135 4.420 4.340 -0.093 0.000 0.287 49 L C 0.765 177.552 176.870 -0.139 0.000 1.072 49 L CA -0.313 54.347 54.840 -0.300 0.000 0.819 49 L CB 1.123 42.974 42.059 -0.348 0.000 1.176 49 L HN -0.002 nan 8.230 nan 0.000 0.435 50 K N 1.019 121.379 120.400 -0.067 0.000 2.380 50 K HA 0.181 4.445 4.320 -0.093 0.000 0.198 50 K C 0.521 177.102 176.600 -0.033 0.000 1.070 50 K CA 0.237 56.501 56.287 -0.040 0.000 1.040 50 K CB 0.899 33.392 32.500 -0.011 0.000 0.903 50 K HN 0.721 nan 8.250 nan 0.000 0.549 51 T N -2.948 111.586 114.554 -0.033 0.000 2.906 51 T HA 0.296 4.590 4.350 -0.093 0.000 0.295 51 T C 0.933 175.616 174.700 -0.029 0.000 1.075 51 T CA -0.760 61.325 62.100 -0.026 0.000 1.005 51 T CB 2.667 71.525 68.868 -0.017 0.000 1.136 51 T HN 0.011 nan 8.240 nan 0.000 0.498 52 E N 0.792 120.976 120.200 -0.027 0.000 2.110 52 E HA -0.082 4.212 4.350 -0.093 0.000 0.193 52 E C 2.231 178.812 176.600 -0.031 0.000 0.988 52 E CA 1.318 57.700 56.400 -0.030 0.000 0.804 52 E CB -0.510 29.169 29.700 -0.034 0.000 0.745 52 E HN 0.783 nan 8.360 nan 0.000 0.458 53 A N 1.044 123.849 122.820 -0.025 0.000 1.908 53 A HA -0.249 4.015 4.320 -0.093 0.000 0.218 53 A C 1.923 179.497 177.584 -0.017 0.000 1.181 53 A CA 1.783 53.808 52.037 -0.021 0.000 0.627 53 A CB -0.536 18.456 19.000 -0.014 0.000 0.818 53 A HN 0.357 nan 8.150 nan 0.000 0.445 54 E N -0.710 119.480 120.200 -0.015 0.000 2.110 54 E HA -0.168 4.127 4.350 -0.093 0.000 0.193 54 E C 2.090 178.673 176.600 -0.028 0.000 0.988 54 E CA 1.405 57.800 56.400 -0.009 0.000 0.804 54 E CB -0.268 29.428 29.700 -0.007 0.000 0.745 54 E HN 0.678 nan 8.360 nan 0.000 0.458 55 M N 0.541 120.111 119.600 -0.049 0.000 2.086 55 M HA -0.180 4.244 4.480 -0.093 0.000 0.261 55 M C 2.122 178.382 176.300 -0.067 0.000 1.067 55 M CA 1.499 56.757 55.300 -0.071 0.000 1.116 55 M CB -0.176 32.396 32.600 -0.048 0.000 1.348 55 M HN -0.077 nan 8.290 nan 0.000 0.407 56 K N 0.193 120.562 120.400 -0.051 0.000 2.209 56 K HA -0.057 4.207 4.320 -0.093 0.000 0.204 56 K C 1.843 178.424 176.600 -0.031 0.000 1.048 56 K CA 1.242 57.500 56.287 -0.049 0.000 0.940 56 K CB -0.149 32.325 32.500 -0.043 0.000 0.729 56 K HN 0.303 nan 8.250 nan 0.000 0.451 57 A N 0.753 123.563 122.820 -0.016 0.000 2.169 57 A HA 0.003 4.268 4.320 -0.093 0.000 0.212 57 A C 1.031 178.627 177.584 0.020 0.000 1.153 57 A CA 0.145 52.184 52.037 0.003 0.000 0.756 57 A CB 0.126 19.133 19.000 0.012 0.000 0.813 57 A HN 0.130 nan 8.150 nan 0.000 0.471 58 S N 0.047 115.756 115.700 0.015 0.000 2.422 58 S HA 0.224 4.638 4.470 -0.093 0.000 0.283 58 S C 0.911 175.541 174.600 0.050 0.000 1.163 58 S CA -0.207 58.026 58.200 0.054 0.000 1.054 58 S CB 0.758 63.987 63.200 0.048 0.000 0.967 58 S HN 0.426 nan 8.310 nan 0.000 0.499 59 E N 3.851 124.095 120.200 0.073 0.000 2.150 59 E HA -0.100 4.194 4.350 -0.093 0.000 0.193 59 E C 1.270 177.936 176.600 0.111 0.000 0.985 59 E CA 1.462 57.904 56.400 0.071 0.000 0.814 59 E CB -0.110 29.628 29.700 0.064 0.000 0.752 59 E HN 0.815 nan 8.360 nan 0.000 0.466 60 D N -0.925 119.578 120.400 0.172 0.000 2.144 60 D HA -0.137 4.448 4.640 -0.093 0.000 0.200 60 D C 1.747 178.255 176.300 0.346 0.000 0.978 60 D CA 0.671 54.833 54.000 0.271 0.000 0.833 60 D CB -0.087 40.911 40.800 0.330 0.000 0.961 60 D HN 0.245 nan 8.370 nan 0.000 0.470 61 L N 0.855 122.170 121.223 0.154 0.000 2.056 61 L HA -0.040 4.244 4.340 -0.093 0.000 0.207 61 L C 2.064 178.893 176.870 -0.069 0.000 1.078 61 L CA 1.746 56.421 54.840 -0.274 0.000 0.749 61 L CB -0.605 41.142 42.059 -0.521 0.000 0.901 61 L HN -0.083 nan 8.230 nan 0.000 0.433 62 K N -0.677 119.716 120.400 -0.012 0.000 2.097 62 K HA -0.186 4.078 4.320 -0.093 0.000 0.206 62 K C 2.150 178.783 176.600 0.054 0.000 1.049 62 K CA 1.271 57.558 56.287 0.000 0.000 0.933 62 K CB -0.020 32.482 32.500 0.004 0.000 0.717 62 K HN 0.263 nan 8.250 nan 0.000 0.442 63 K N -0.506 119.961 120.400 0.112 0.000 2.057 63 K HA -0.201 4.063 4.320 -0.093 0.000 0.207 63 K C 2.154 178.862 176.600 0.180 0.000 1.049 63 K CA 1.635 58.004 56.287 0.138 0.000 0.931 63 K CB -0.263 32.335 32.500 0.165 0.000 0.714 63 K HN 0.300 nan 8.250 nan 0.000 0.440 64 H N -0.047 119.118 119.070 0.158 0.000 2.423 64 H HA -0.020 4.479 4.556 -0.095 0.000 0.297 64 H C 1.927 177.325 175.328 0.117 0.000 1.075 64 H CA 1.599 57.765 56.048 0.197 0.000 1.342 64 H CB -0.344 29.642 29.762 0.373 0.000 1.395 64 H HN 0.283 nan 8.280 nan 0.000 0.530 65 G N -0.390 108.420 108.800 0.016 0.000 2.442 65 G HA2 -0.223 3.681 3.960 -0.093 0.000 0.219 65 G HA3 -0.223 3.681 3.960 -0.093 0.000 0.219 65 G C 1.807 176.686 174.900 -0.036 0.000 1.141 65 G CA 1.118 46.189 45.100 -0.047 0.000 0.763 65 G HN 0.364 nan 8.290 nan 0.000 0.554 66 V N 0.810 120.719 119.914 -0.009 0.000 2.307 66 V HA -0.170 3.894 4.120 -0.093 0.000 0.245 66 V C 3.145 179.236 176.094 -0.004 0.000 1.045 66 V CA 2.316 64.619 62.300 0.004 0.000 1.024 66 V CB -0.887 30.950 31.823 0.023 0.000 0.651 66 V HN 0.379 nan 8.190 nan 0.000 0.449 67 T N 0.152 114.686 114.554 -0.034 0.000 2.665 67 T HA -0.203 4.092 4.350 -0.093 0.000 0.268 67 T C 1.936 176.602 174.700 -0.057 0.000 1.035 67 T CA 1.861 63.935 62.100 -0.044 0.000 1.151 67 T CB -0.292 68.524 68.868 -0.087 0.000 0.862 67 T HN 0.276 nan 8.240 nan 0.000 0.438 68 V N 1.422 121.258 119.914 -0.131 0.000 2.261 68 V HA -0.117 3.947 4.120 -0.093 0.000 0.246 68 V C 2.491 178.597 176.094 0.019 0.000 1.047 68 V CA 1.574 63.844 62.300 -0.049 0.000 1.015 68 V CB -0.643 31.153 31.823 -0.045 0.000 0.642 68 V HN 0.448 nan 8.190 nan 0.000 0.446 69 L N -0.515 120.741 121.223 0.055 0.000 2.217 69 L HA -0.116 4.168 4.340 -0.093 0.000 0.211 69 L C 2.556 179.548 176.870 0.202 0.000 1.107 69 L CA 1.500 56.447 54.840 0.178 0.000 0.783 69 L CB -0.890 41.258 42.059 0.149 0.000 0.919 69 L HN 0.372 nan 8.230 nan 0.000 0.442 70 T N 0.024 114.642 114.554 0.107 0.000 2.777 70 T HA -0.105 4.190 4.350 -0.093 0.000 0.266 70 T C 2.051 176.790 174.700 0.066 0.000 1.040 70 T CA 1.266 63.425 62.100 0.098 0.000 1.141 70 T CB -0.082 68.823 68.868 0.062 0.000 0.868 70 T HN 0.430 nan 8.240 nan 0.000 0.444 71 A N 1.262 124.107 122.820 0.042 0.000 1.898 71 A HA 0.026 4.291 4.320 -0.093 0.000 0.216 71 A C 2.218 179.776 177.584 -0.043 0.000 1.181 71 A CA 1.129 53.178 52.037 0.020 0.000 0.620 71 A CB -0.796 18.231 19.000 0.044 0.000 0.819 71 A HN 0.393 nan 8.150 nan 0.000 0.442 72 L N 0.214 121.382 121.223 -0.092 0.000 2.046 72 L HA -0.028 4.256 4.340 -0.093 0.000 0.208 72 L C 2.393 179.020 176.870 -0.405 0.000 1.077 72 L CA 2.272 56.938 54.840 -0.291 0.000 0.747 72 L CB -1.045 40.820 42.059 -0.323 0.000 0.896 72 L HN 0.309 nan 8.230 nan 0.000 0.432 73 G N -1.166 107.491 108.800 -0.240 0.000 2.418 73 G HA2 -0.256 3.648 3.960 -0.093 0.000 0.217 73 G HA3 -0.256 3.648 3.960 -0.093 0.000 0.217 73 G C 1.607 176.380 174.900 -0.210 0.000 1.158 73 G CA 0.765 45.659 45.100 -0.343 0.000 0.771 73 G HN 0.625 nan 8.290 nan 0.000 0.545 74 A N 0.510 123.281 122.820 -0.082 0.000 1.972 74 A HA 0.065 4.330 4.320 -0.093 0.000 0.219 74 A C 2.380 179.920 177.584 -0.073 0.000 1.169 74 A CA 1.214 53.220 52.037 -0.051 0.000 0.635 74 A CB -0.296 18.698 19.000 -0.008 0.000 0.810 74 A HN 0.395 nan 8.150 nan 0.000 0.446 75 I N -0.534 119.978 120.570 -0.098 0.000 2.286 75 I HA -0.215 3.900 4.170 -0.093 0.000 0.245 75 I C 2.320 178.393 176.117 -0.072 0.000 1.104 75 I CA 0.918 62.192 61.300 -0.044 0.000 1.397 75 I CB -0.247 37.723 38.000 -0.049 0.000 1.072 75 I HN 0.282 nan 8.210 nan 0.000 0.417 76 L N 0.404 121.499 121.223 -0.213 0.000 2.046 76 L HA -0.221 4.064 4.340 -0.093 0.000 0.208 76 L C 2.326 179.061 176.870 -0.224 0.000 1.077 76 L CA 1.501 56.227 54.840 -0.191 0.000 0.747 76 L CB -0.582 41.225 42.059 -0.421 0.000 0.896 76 L HN 0.154 nan 8.230 nan 0.000 0.432 77 K N -0.200 120.079 120.400 -0.202 0.000 2.442 77 K HA -0.103 4.161 4.320 -0.093 0.000 0.198 77 K C 1.709 178.188 176.600 -0.201 0.000 1.042 77 K CA 0.532 56.722 56.287 -0.162 0.000 0.958 77 K CB 0.091 32.539 32.500 -0.085 0.000 0.766 77 K HN 0.121 nan 8.250 nan 0.000 0.474 78 K N 0.853 121.134 120.400 -0.197 0.000 2.486 78 K HA -0.003 4.261 4.320 -0.093 0.000 0.194 78 K C 0.004 176.369 176.600 -0.393 0.000 1.033 78 K CA 0.387 56.561 56.287 -0.188 0.000 1.004 78 K CB 0.115 32.579 32.500 -0.060 0.000 0.798 78 K HN 0.076 nan 8.250 nan 0.000 0.495 79 K N -0.067 119.841 120.400 -0.820 0.000 3.148 79 K HA -0.259 4.005 4.320 -0.093 0.000 0.267 79 K C 0.711 176.684 176.600 -1.045 0.000 0.996 79 K CA 0.263 55.480 56.287 -1.782 0.000 0.737 79 K CB -1.874 29.691 32.500 -1.559 0.000 1.308 79 K HN 0.492 nan 8.250 nan 0.000 0.470 80 G N -0.492 107.942 108.800 -0.609 0.000 2.284 80 G HA2 -0.337 3.567 3.960 -0.093 0.000 0.230 80 G HA3 -0.337 3.567 3.960 -0.093 0.000 0.230 80 G C 0.009 174.368 174.900 -0.902 0.000 1.021 80 G CA 0.340 45.088 45.100 -0.587 0.000 0.619 80 G HN 0.594 nan 8.290 nan 0.000 0.510 81 H N 1.575 120.401 119.070 -0.405 0.000 2.768 81 H HA 0.417 4.919 4.556 -0.089 0.000 0.228 81 H C 1.376 176.610 175.328 -0.156 0.000 1.812 81 H CA 0.512 56.409 56.048 -0.252 0.000 1.273 81 H CB -0.534 29.125 29.762 -0.171 0.000 1.631 81 H HN 0.788 nan 8.280 nan 0.000 0.526 82 H N -0.882 118.190 119.070 0.003 0.000 2.486 82 H HA 0.108 4.607 4.556 -0.094 0.000 0.284 82 H C 1.274 176.613 175.328 0.019 0.000 1.103 82 H CA -0.036 56.017 56.048 0.008 0.000 1.089 82 H CB 0.583 30.350 29.762 0.009 0.000 1.603 82 H HN 0.381 nan 8.280 nan 0.000 0.557 83 E N 2.533 122.865 120.200 0.219 0.000 2.085 83 E HA -0.154 4.140 4.350 -0.093 0.000 0.194 83 E C 2.322 178.982 176.600 0.099 0.000 0.994 83 E CA 1.771 58.266 56.400 0.158 0.000 0.801 83 E CB -0.185 29.573 29.700 0.096 0.000 0.743 83 E HN 0.508 nan 8.360 nan 0.000 0.453 84 A N 0.155 123.024 122.820 0.083 0.000 1.969 84 A HA -0.154 4.110 4.320 -0.093 0.000 0.218 84 A C 1.991 179.608 177.584 0.055 0.000 1.169 84 A CA 1.724 53.795 52.037 0.056 0.000 0.635 84 A CB -0.498 18.528 19.000 0.043 0.000 0.810 84 A HN 0.280 nan 8.150 nan 0.000 0.445 85 E N -0.703 119.537 120.200 0.068 0.000 2.112 85 E HA -0.009 4.286 4.350 -0.093 0.000 0.190 85 E C 1.726 178.350 176.600 0.039 0.000 0.979 85 E CA 0.492 56.925 56.400 0.055 0.000 0.814 85 E CB -0.196 29.541 29.700 0.061 0.000 0.762 85 E HN 0.397 nan 8.360 nan 0.000 0.460 86 L N 0.918 122.153 121.223 0.021 0.000 2.156 86 L HA -0.032 4.253 4.340 -0.093 0.000 0.208 86 L C 1.959 178.823 176.870 -0.011 0.000 1.095 86 L CA 1.493 56.310 54.840 -0.039 0.000 0.770 86 L CB -0.423 41.563 42.059 -0.121 0.000 0.914 86 L HN 0.006 nan 8.230 nan 0.000 0.439 87 K N -0.133 120.276 120.400 0.016 0.000 2.001 87 K HA -0.184 4.080 4.320 -0.093 0.000 0.214 87 K C -0.502 176.112 176.600 0.023 0.000 1.050 87 K CA 2.121 58.419 56.287 0.018 0.000 0.934 87 K CB -1.003 31.512 32.500 0.024 0.000 0.718 87 K HN 0.267 nan 8.250 nan 0.000 0.443 88 P HA -0.160 nan 4.420 nan 0.000 0.219 88 P C 1.515 178.861 177.300 0.077 0.000 1.150 88 P CA 1.021 64.147 63.100 0.043 0.000 0.814 88 P CB 0.005 31.735 31.700 0.050 0.000 0.787 89 L N 0.198 121.475 121.223 0.090 0.000 2.027 89 L HA -0.038 4.246 4.340 -0.093 0.000 0.206 89 L C 2.538 179.506 176.870 0.163 0.000 1.074 89 L CA 2.046 56.976 54.840 0.150 0.000 0.745 89 L CB -1.434 40.663 42.059 0.064 0.000 0.898 89 L HN -0.106 nan 8.230 nan 0.000 0.433 90 A N -1.030 121.831 122.820 0.067 0.000 1.877 90 A HA -0.270 3.995 4.320 -0.093 0.000 0.216 90 A C 2.187 179.797 177.584 0.044 0.000 1.186 90 A CA 1.928 54.041 52.037 0.127 0.000 0.620 90 A CB -0.647 18.407 19.000 0.091 0.000 0.822 90 A HN 0.660 nan 8.150 nan 0.000 0.443 91 Q N 0.042 119.832 119.800 -0.016 0.000 2.084 91 Q HA -0.164 4.120 4.340 -0.093 0.000 0.202 91 Q C 2.507 178.399 176.000 -0.180 0.000 0.978 91 Q CA 2.065 57.800 55.803 -0.114 0.000 0.844 91 Q CB -0.310 28.388 28.738 -0.068 0.000 0.898 91 Q HN 0.867 nan 8.270 nan 0.000 0.426 92 S N -0.244 115.406 115.700 -0.083 0.000 2.387 92 S HA -0.158 4.256 4.470 -0.093 0.000 0.226 92 S C 1.529 175.902 174.600 -0.378 0.000 1.026 92 S CA 1.146 59.196 58.200 -0.250 0.000 0.972 92 S CB -0.369 62.734 63.200 -0.162 0.000 0.814 92 S HN 0.402 nan 8.310 nan 0.000 0.477 93 H N 1.719 120.721 119.070 -0.113 0.000 2.428 93 H HA 0.423 4.923 4.556 -0.093 0.000 0.296 93 H C 2.415 177.588 175.328 -0.259 0.000 1.062 93 H CA 1.045 57.098 56.048 0.008 0.000 1.350 93 H CB -0.490 29.399 29.762 0.212 0.000 1.403 93 H HN 0.575 nan 8.280 nan 0.000 0.533 94 A N -0.059 122.433 122.820 -0.546 0.000 1.854 94 A HA -0.134 4.130 4.320 -0.093 0.000 0.214 94 A C 2.407 179.291 177.584 -1.167 0.000 1.192 94 A CA 2.038 53.325 52.037 -1.251 0.000 0.611 94 A CB -0.760 17.221 19.000 -1.697 0.000 0.832 94 A HN 0.540 nan 8.150 nan 0.000 0.442 95 T N -3.588 110.449 114.554 -0.861 0.000 3.037 95 T HA 0.159 4.453 4.350 -0.093 0.000 0.252 95 T C 1.689 176.184 174.700 -0.341 0.000 1.073 95 T CA 1.215 62.939 62.100 -0.628 0.000 1.091 95 T CB 0.134 68.768 68.868 -0.390 0.000 0.935 95 T HN 0.429 nan 8.240 nan 0.000 0.488 96 K N -0.353 119.798 120.400 -0.416 0.000 2.266 96 K HA 0.111 4.375 4.320 -0.093 0.000 0.209 96 K C 2.124 178.526 176.600 -0.330 0.000 1.065 96 K CA 0.137 56.190 56.287 -0.392 0.000 0.946 96 K CB 0.197 32.357 32.500 -0.566 0.000 1.069 96 K HN 0.267 nan 8.250 nan 0.000 0.472 97 H N 1.528 120.452 119.070 -0.243 0.000 2.535 97 H HA 0.148 4.646 4.556 -0.096 0.000 0.273 97 H C -0.134 175.085 175.328 -0.182 0.000 0.983 97 H CA 0.617 56.515 56.048 -0.251 0.000 1.238 97 H CB 0.422 29.947 29.762 -0.394 0.000 1.412 97 H HN 0.136 nan 8.280 nan 0.000 0.562 98 K N 0.402 120.743 120.400 -0.099 0.000 3.239 98 K HA -0.126 4.138 4.320 -0.093 0.000 0.270 98 K C -0.681 175.899 176.600 -0.032 0.000 1.049 98 K CA 0.233 56.476 56.287 -0.074 0.000 0.769 98 K CB -2.060 30.424 32.500 -0.027 0.000 1.305 98 K HN 0.223 nan 8.250 nan 0.000 0.469 99 I N 1.742 122.324 120.570 0.019 0.000 2.312 99 I HA 0.237 4.352 4.170 -0.093 0.000 0.290 99 I C -1.732 174.405 176.117 0.033 0.000 1.008 99 I CA -2.742 58.592 61.300 0.056 0.000 1.226 99 I CB 0.705 38.865 38.000 0.267 0.000 1.371 99 I HN -0.084 nan 8.210 nan 0.000 0.468 100 P HA 0.181 nan 4.420 nan 0.000 0.272 100 P C 1.305 178.511 177.300 -0.155 0.000 1.223 100 P CA -0.389 62.590 63.100 -0.201 0.000 0.784 100 P CB 1.092 32.509 31.700 -0.472 0.000 0.923 101 I N 1.145 121.622 120.570 -0.154 0.000 2.248 101 I HA -0.237 3.877 4.170 -0.093 0.000 0.248 101 I C 1.992 177.979 176.117 -0.216 0.000 1.107 101 I CA 1.840 62.979 61.300 -0.268 0.000 1.373 101 I CB -1.241 36.575 38.000 -0.307 0.000 1.055 101 I HN 0.454 nan 8.210 nan 0.000 0.418 102 K N 0.843 121.104 120.400 -0.231 0.000 2.209 102 K HA -0.162 4.103 4.320 -0.093 0.000 0.204 102 K C 2.067 178.330 176.600 -0.560 0.000 1.048 102 K CA 1.454 57.521 56.287 -0.367 0.000 0.940 102 K CB -0.510 31.811 32.500 -0.298 0.000 0.729 102 K HN 0.419 nan 8.250 nan 0.000 0.451 103 Y N -0.273 119.754 120.300 -0.455 0.000 2.516 103 Y HA -0.042 4.455 4.550 -0.089 0.000 0.291 103 Y C 1.601 177.439 175.900 -0.105 0.000 1.131 103 Y CA -0.008 57.913 58.100 -0.299 0.000 1.281 103 Y CB 0.161 38.659 38.460 0.063 0.000 1.013 103 Y HN -0.041 nan 8.280 nan 0.000 0.554 104 L N -0.050 121.203 121.223 0.050 0.000 2.217 104 L HA -0.163 4.121 4.340 -0.093 0.000 0.211 104 L C 2.384 179.288 176.870 0.057 0.000 1.107 104 L CA 1.024 55.919 54.840 0.091 0.000 0.783 104 L CB -0.364 41.714 42.059 0.033 0.000 0.919 104 L HN 0.279 nan 8.230 nan 0.000 0.442 105 E N 0.836 120.992 120.200 -0.072 0.000 2.051 105 E HA -0.222 4.073 4.350 -0.093 0.000 0.192 105 E C 2.240 178.892 176.600 0.086 0.000 0.991 105 E CA 1.418 57.796 56.400 -0.037 0.000 0.799 105 E CB -0.117 29.507 29.700 -0.126 0.000 0.748 105 E HN 0.469 nan 8.360 nan 0.000 0.449 106 F N 0.521 120.449 119.950 -0.037 0.000 2.134 106 F HA -0.161 4.329 4.527 -0.062 0.000 0.299 106 F C 2.573 178.373 175.800 -0.001 0.000 1.097 106 F CA 0.341 58.244 58.000 -0.161 0.000 1.264 106 F CB -0.096 38.625 39.000 -0.465 0.000 1.001 106 F HN 0.121 nan 8.300 nan 0.000 0.479 107 I N -0.516 120.195 120.570 0.234 0.000 2.439 107 I HA -0.254 3.861 4.170 -0.093 0.000 0.251 107 I C 2.227 178.427 176.117 0.140 0.000 1.139 107 I CA 0.948 62.351 61.300 0.173 0.000 1.438 107 I CB -0.110 37.995 38.000 0.176 0.000 1.085 107 I HN 0.024 nan 8.210 nan 0.000 0.427 108 S N 0.714 116.498 115.700 0.140 0.000 2.368 108 S HA -0.169 4.246 4.470 -0.093 0.000 0.225 108 S C 1.794 176.482 174.600 0.147 0.000 1.030 108 S CA 1.137 59.411 58.200 0.122 0.000 0.999 108 S CB -0.236 63.035 63.200 0.119 0.000 0.844 108 S HN 0.463 nan 8.310 nan 0.000 0.459 109 E N 1.598 121.899 120.200 0.169 0.000 2.110 109 E HA -0.026 4.268 4.350 -0.093 0.000 0.193 109 E C 2.318 179.026 176.600 0.181 0.000 0.988 109 E CA 1.093 57.602 56.400 0.181 0.000 0.804 109 E CB -0.569 29.255 29.700 0.206 0.000 0.745 109 E HN 0.491 nan 8.360 nan 0.000 0.458 110 A N 0.997 123.910 122.820 0.154 0.000 1.898 110 A HA -0.129 4.135 4.320 -0.093 0.000 0.216 110 A C 2.358 180.022 177.584 0.133 0.000 1.181 110 A CA 1.046 53.152 52.037 0.116 0.000 0.620 110 A CB -0.618 18.419 19.000 0.063 0.000 0.819 110 A HN 0.178 nan 8.150 nan 0.000 0.442 111 I N -0.309 120.337 120.570 0.127 0.000 2.127 111 I HA -0.284 3.830 4.170 -0.093 0.000 0.241 111 I C 2.312 178.511 176.117 0.137 0.000 1.075 111 I CA 1.520 62.898 61.300 0.129 0.000 1.334 111 I CB -0.347 37.737 38.000 0.140 0.000 1.040 111 I HN 0.301 nan 8.210 nan 0.000 0.405 112 I N -0.258 120.426 120.570 0.190 0.000 2.226 112 I HA -0.356 3.758 4.170 -0.093 0.000 0.245 112 I C 2.720 178.987 176.117 0.250 0.000 1.100 112 I CA 1.394 62.857 61.300 0.271 0.000 1.374 112 I CB -0.692 37.500 38.000 0.319 0.000 1.057 112 I HN 0.376 nan 8.210 nan 0.000 0.413 113 H N 0.933 120.082 119.070 0.132 0.000 2.321 113 H HA -0.130 4.369 4.556 -0.094 0.000 0.300 113 H C 2.315 177.691 175.328 0.081 0.000 1.087 113 H CA 2.049 58.165 56.048 0.114 0.000 1.319 113 H CB 0.055 29.856 29.762 0.066 0.000 1.379 113 H HN 0.122 nan 8.280 nan 0.000 0.501 114 V N 1.477 121.485 119.914 0.157 0.000 2.407 114 V HA -0.248 3.816 4.120 -0.093 0.000 0.248 114 V C 3.024 179.061 176.094 -0.095 0.000 1.055 114 V CA 1.435 63.752 62.300 0.027 0.000 1.049 114 V CB -0.587 31.253 31.823 0.029 0.000 0.662 114 V HN 0.320 nan 8.190 nan 0.000 0.455 115 L N -0.611 120.533 121.223 -0.132 0.000 2.141 115 L HA -0.186 4.099 4.340 -0.093 0.000 0.209 115 L C 2.539 179.213 176.870 -0.325 0.000 1.094 115 L CA 1.856 56.502 54.840 -0.324 0.000 0.763 115 L CB -0.698 40.822 42.059 -0.897 0.000 0.908 115 L HN 0.465 nan 8.230 nan 0.000 0.437 116 H N -0.448 118.505 119.070 -0.196 0.000 2.363 116 H HA -0.100 4.401 4.556 -0.092 0.000 0.301 116 H C 2.393 177.670 175.328 -0.085 0.000 1.074 116 H CA 1.751 57.853 56.048 0.090 0.000 1.354 116 H CB 0.207 30.072 29.762 0.171 0.000 1.397 116 H HN 0.108 nan 8.280 nan 0.000 0.516 117 S N 0.063 115.653 115.700 -0.184 0.000 2.368 117 S HA -0.093 4.321 4.470 -0.093 0.000 0.225 117 S C 2.003 176.422 174.600 -0.301 0.000 1.030 117 S CA 1.399 59.456 58.200 -0.238 0.000 0.999 117 S CB -0.067 63.022 63.200 -0.186 0.000 0.844 117 S HN 0.461 nan 8.310 nan 0.000 0.459 118 R N -0.146 120.107 120.500 -0.412 0.000 2.210 118 R HA 0.130 4.414 4.340 -0.093 0.000 0.203 118 R C 0.136 175.953 176.300 -0.805 0.000 1.010 118 R CA 0.659 56.365 56.100 -0.657 0.000 1.008 118 R CB 0.182 29.926 30.300 -0.927 0.000 0.923 118 R HN 0.425 nan 8.270 nan 0.000 0.469 119 H N -0.547 118.451 119.070 -0.120 0.000 2.779 119 H HA 0.180 4.680 4.556 -0.094 0.000 0.230 119 H C -2.011 173.308 175.328 -0.015 0.000 1.365 119 H CA -1.673 54.337 56.048 -0.063 0.000 1.086 119 H CB 0.907 30.633 29.762 -0.060 0.000 2.038 119 H HN 0.072 nan 8.280 nan 0.000 0.558 120 P HA -0.103 nan 4.420 nan 0.000 0.218 120 P C 1.778 179.112 177.300 0.056 0.000 1.149 120 P CA 1.209 64.270 63.100 -0.064 0.000 0.817 120 P CB -0.012 31.576 31.700 -0.188 0.000 0.785 121 G N -0.108 108.732 108.800 0.067 0.000 2.509 121 G HA2 -0.145 3.760 3.960 -0.093 0.000 0.218 121 G HA3 -0.145 3.760 3.960 -0.093 0.000 0.218 121 G C 1.013 175.995 174.900 0.137 0.000 1.124 121 G CA 0.477 45.628 45.100 0.085 0.000 0.776 121 G HN 0.228 nan 8.290 nan 0.000 0.547 122 D N -0.940 119.580 120.400 0.199 0.000 2.402 122 D HA 0.149 4.733 4.640 -0.093 0.000 0.216 122 D C -0.536 175.989 176.300 0.375 0.000 1.128 122 D CA -0.258 53.906 54.000 0.273 0.000 0.833 122 D CB 0.558 41.508 40.800 0.251 0.000 0.971 122 D HN 0.240 nan 8.370 nan 0.000 0.503 123 F N 1.122 121.137 119.950 0.108 0.000 2.541 123 F HA 0.337 4.806 4.527 -0.096 0.000 0.368 123 F C 0.788 176.662 175.800 0.124 0.000 1.530 123 F CA -0.773 57.300 58.000 0.123 0.000 1.102 123 F CB 0.499 39.587 39.000 0.145 0.000 1.382 123 F HN -0.215 nan 8.300 nan 0.000 0.541 124 G N 0.439 109.267 108.800 0.046 0.000 2.631 124 G HA2 0.337 4.241 3.960 -0.093 0.000 0.271 124 G HA3 0.337 4.241 3.960 -0.093 0.000 0.271 124 G C 1.099 175.914 174.900 -0.141 0.000 1.302 124 G CA 0.052 45.144 45.100 -0.014 0.000 1.002 124 G HN 0.477 nan 8.290 nan 0.000 0.519 125 A N -0.375 122.388 122.820 -0.095 0.000 1.972 125 A HA -0.061 4.203 4.320 -0.093 0.000 0.219 125 A C 2.051 179.541 177.584 -0.156 0.000 1.169 125 A CA 2.242 54.199 52.037 -0.132 0.000 0.635 125 A CB -0.538 18.416 19.000 -0.076 0.000 0.810 125 A HN 0.696 nan 8.150 nan 0.000 0.446 126 D N 0.758 121.088 120.400 -0.116 0.000 2.097 126 D HA -0.080 4.504 4.640 -0.093 0.000 0.195 126 D C 1.828 178.045 176.300 -0.137 0.000 0.989 126 D CA 1.681 55.619 54.000 -0.103 0.000 0.827 126 D CB -0.928 39.833 40.800 -0.064 0.000 0.966 126 D HN 0.370 nan 8.370 nan 0.000 0.456 127 A N 0.247 122.970 122.820 -0.162 0.000 1.969 127 A HA -0.174 4.090 4.320 -0.093 0.000 0.218 127 A C 2.280 179.597 177.584 -0.444 0.000 1.169 127 A CA 1.453 53.386 52.037 -0.174 0.000 0.635 127 A CB -0.676 18.298 19.000 -0.045 0.000 0.810 127 A HN 0.281 nan 8.150 nan 0.000 0.445 128 Q N -0.753 118.589 119.800 -0.762 0.000 2.119 128 Q HA -0.081 4.203 4.340 -0.093 0.000 0.201 128 Q C 2.191 178.023 176.000 -0.280 0.000 0.972 128 Q CA 1.127 56.450 55.803 -0.801 0.000 0.847 128 Q CB -0.374 28.003 28.738 -0.601 0.000 0.903 128 Q HN 0.683 nan 8.270 nan 0.000 0.433 129 G N 0.586 109.262 108.800 -0.206 0.000 2.402 129 G HA2 -0.224 3.681 3.960 -0.093 0.000 0.216 129 G HA3 -0.224 3.681 3.960 -0.093 0.000 0.216 129 G C 1.460 176.294 174.900 -0.110 0.000 1.162 129 G CA 0.808 45.835 45.100 -0.122 0.000 0.777 129 G HN 0.412 nan 8.290 nan 0.000 0.539 130 A N 0.224 122.971 122.820 -0.122 0.000 1.898 130 A HA 0.059 4.323 4.320 -0.093 0.000 0.216 130 A C 2.294 179.817 177.584 -0.101 0.000 1.181 130 A CA 2.124 54.079 52.037 -0.136 0.000 0.620 130 A CB -0.325 18.607 19.000 -0.114 0.000 0.819 130 A HN 0.381 nan 8.150 nan 0.000 0.442 131 M N 0.640 120.247 119.600 0.012 0.000 2.229 131 M HA -0.088 4.336 4.480 -0.093 0.000 0.264 131 M C 1.724 178.067 176.300 0.071 0.000 1.063 131 M CA 1.735 57.106 55.300 0.119 0.000 1.114 131 M CB -0.837 32.002 32.600 0.399 0.000 1.387 131 M HN 0.591 nan 8.290 nan 0.000 0.420 132 N N 0.003 118.729 118.700 0.042 0.000 2.104 132 N HA -0.210 4.474 4.740 -0.093 0.000 0.190 132 N C 1.566 177.072 175.510 -0.006 0.000 1.024 132 N CA 1.473 54.541 53.050 0.031 0.000 0.853 132 N CB -0.007 38.486 38.487 0.010 0.000 1.008 132 N HN 0.461 nan 8.380 nan 0.000 0.424 133 K N 0.448 120.811 120.400 -0.063 0.000 2.063 133 K HA -0.087 4.178 4.320 -0.093 0.000 0.208 133 K C 2.152 178.690 176.600 -0.103 0.000 1.048 133 K CA 1.262 57.489 56.287 -0.100 0.000 0.928 133 K CB -0.157 32.240 32.500 -0.172 0.000 0.713 133 K HN 0.219 nan 8.250 nan 0.000 0.442 134 A N 1.367 124.099 122.820 -0.147 0.000 1.902 134 A HA -0.113 4.151 4.320 -0.093 0.000 0.217 134 A C 2.093 179.718 177.584 0.069 0.000 1.181 134 A CA 1.210 53.195 52.037 -0.086 0.000 0.623 134 A CB -0.532 18.416 19.000 -0.086 0.000 0.818 134 A HN 0.157 nan 8.150 nan 0.000 0.443 135 L N -0.882 120.370 121.223 0.049 0.000 2.156 135 L HA -0.116 4.168 4.340 -0.093 0.000 0.208 135 L C 2.515 179.480 176.870 0.158 0.000 1.095 135 L CA 1.008 55.907 54.840 0.098 0.000 0.770 135 L CB -0.515 41.582 42.059 0.063 0.000 0.914 135 L HN 0.452 nan 8.230 nan 0.000 0.439 136 E N 0.178 120.431 120.200 0.087 0.000 2.072 136 E HA -0.243 4.051 4.350 -0.093 0.000 0.191 136 E C 2.123 178.766 176.600 0.071 0.000 0.985 136 E CA 1.047 57.483 56.400 0.060 0.000 0.801 136 E CB -0.088 29.625 29.700 0.021 0.000 0.750 136 E HN 0.248 nan 8.360 nan 0.000 0.452 137 L N 0.720 122.003 121.223 0.101 0.000 2.046 137 L HA -0.148 4.136 4.340 -0.093 0.000 0.208 137 L C 2.086 179.066 176.870 0.183 0.000 1.077 137 L CA 1.471 56.398 54.840 0.145 0.000 0.747 137 L CB -0.653 41.528 42.059 0.203 0.000 0.896 137 L HN 0.082 nan 8.230 nan 0.000 0.432 138 F N 0.300 120.264 119.950 0.024 0.000 2.069 138 F HA -0.253 4.233 4.527 -0.067 0.000 0.298 138 F C 2.549 178.280 175.800 -0.115 0.000 1.113 138 F CA 1.788 59.727 58.000 -0.102 0.000 1.214 138 F CB -0.217 38.720 39.000 -0.104 0.000 0.978 138 F HN -0.015 nan 8.300 nan 0.000 0.474 139 R N 0.448 120.882 120.500 -0.110 0.000 2.096 139 R HA -0.176 4.108 4.340 -0.093 0.000 0.235 139 R C 2.377 178.530 176.300 -0.245 0.000 1.127 139 R CA 1.578 57.517 56.100 -0.269 0.000 0.968 139 R CB -0.517 29.734 30.300 -0.081 0.000 0.861 139 R HN 0.352 nan 8.270 nan 0.000 0.440 140 K N 0.964 121.291 120.400 -0.122 0.000 2.032 140 K HA -0.185 4.079 4.320 -0.093 0.000 0.209 140 K C 1.176 177.712 176.600 -0.106 0.000 1.048 140 K CA 2.038 58.273 56.287 -0.088 0.000 0.927 140 K CB 0.026 32.512 32.500 -0.023 0.000 0.712 140 K HN 0.009 nan 8.250 nan 0.000 0.441 141 D N 0.556 120.894 120.400 -0.104 0.000 2.183 141 D HA -0.062 4.522 4.640 -0.093 0.000 0.203 141 D C 1.940 178.132 176.300 -0.179 0.000 0.969 141 D CA 0.826 54.776 54.000 -0.084 0.000 0.842 141 D CB -0.016 40.805 40.800 0.035 0.000 0.957 141 D HN 0.306 nan 8.370 nan 0.000 0.484 142 I N 1.079 121.434 120.570 -0.357 0.000 2.252 142 I HA -0.224 3.890 4.170 -0.093 0.000 0.245 142 I C 2.411 178.336 176.117 -0.319 0.000 1.102 142 I CA 0.881 61.946 61.300 -0.391 0.000 1.385 142 I CB -0.193 37.396 38.000 -0.685 0.000 1.064 142 I HN -0.077 nan 8.210 nan 0.000 0.414 143 A N 0.793 123.410 122.820 -0.338 0.000 1.933 143 A HA -0.163 4.101 4.320 -0.093 0.000 0.218 143 A C 2.518 180.065 177.584 -0.061 0.000 1.175 143 A CA 1.837 53.725 52.037 -0.248 0.000 0.628 143 A CB -0.707 18.173 19.000 -0.199 0.000 0.814 143 A HN 0.443 nan 8.150 nan 0.000 0.444 144 A N -0.361 122.428 122.820 -0.051 0.000 1.969 144 A HA -0.107 4.157 4.320 -0.093 0.000 0.218 144 A C 2.094 179.703 177.584 0.042 0.000 1.169 144 A CA 1.683 53.721 52.037 0.001 0.000 0.635 144 A CB -0.322 18.674 19.000 -0.005 0.000 0.810 144 A HN 0.545 nan 8.150 nan 0.000 0.445 145 K N -1.593 118.837 120.400 0.050 0.000 2.103 145 K HA -0.049 4.216 4.320 -0.093 0.000 0.204 145 K C 1.765 178.471 176.600 0.177 0.000 1.052 145 K CA 1.283 57.624 56.287 0.090 0.000 0.945 145 K CB -0.305 32.237 32.500 0.070 0.000 0.722 145 K HN 0.665 nan 8.250 nan 0.000 0.443 146 Y N 1.413 121.700 120.300 -0.021 0.000 2.128 146 Y HA -0.289 4.236 4.550 -0.040 0.000 0.284 146 Y C 2.586 178.538 175.900 0.086 0.000 1.154 146 Y CA 1.164 59.286 58.100 0.037 0.000 1.149 146 Y CB 0.058 38.526 38.460 0.014 0.000 0.976 146 Y HN 0.023 nan 8.280 nan 0.000 0.505 147 K N 0.797 121.316 120.400 0.198 0.000 2.057 147 K HA -0.265 4.000 4.320 -0.093 0.000 0.207 147 K C 2.058 178.708 176.600 0.084 0.000 1.049 147 K CA 1.712 58.066 56.287 0.112 0.000 0.931 147 K CB -0.201 32.338 32.500 0.065 0.000 0.714 147 K HN 0.339 nan 8.250 nan 0.000 0.440 148 E N 0.651 120.899 120.200 0.079 0.000 2.070 148 E HA -0.219 4.075 4.350 -0.093 0.000 0.197 148 E C 1.736 178.375 176.600 0.065 0.000 1.004 148 E CA 1.422 57.856 56.400 0.057 0.000 0.805 148 E CB -0.076 29.654 29.700 0.050 0.000 0.744 148 E HN 0.388 nan 8.360 nan 0.000 0.451 149 L N -0.731 120.560 121.223 0.113 0.000 2.554 149 L HA 0.152 4.437 4.340 -0.093 0.000 0.226 149 L C 1.383 178.334 176.870 0.135 0.000 1.137 149 L CA 0.458 55.398 54.840 0.166 0.000 0.863 149 L CB 0.196 42.393 42.059 0.231 0.000 0.985 149 L HN 0.470 nan 8.230 nan 0.000 0.451 150 G N -0.811 108.022 108.800 0.054 0.000 2.130 150 G HA2 -0.311 3.593 3.960 -0.093 0.000 0.216 150 G HA3 -0.311 3.593 3.960 -0.093 0.000 0.216 150 G C 0.083 174.800 174.900 -0.304 0.000 0.999 150 G CA -0.197 44.820 45.100 -0.138 0.000 0.686 150 G HN 0.412 nan 8.290 nan 0.000 0.515 151 Y N -0.669 119.602 120.300 -0.048 0.000 2.641 151 Y HA 0.340 4.824 4.550 -0.109 0.000 0.248 151 Y C 2.109 178.056 175.900 0.079 0.000 1.170 151 Y CA 0.390 58.459 58.100 -0.052 0.000 1.201 151 Y CB 0.603 38.911 38.460 -0.254 0.000 1.232 151 Y HN 0.375 nan 8.280 nan 0.000 0.537 152 Q N 0.867 120.785 119.800 0.196 0.000 2.297 152 Q HA 0.141 4.425 4.340 -0.093 0.000 0.204 152 Q C 1.118 177.170 176.000 0.086 0.000 0.962 152 Q CA 0.925 56.827 55.803 0.165 0.000 0.879 152 Q CB 0.045 28.846 28.738 0.104 0.000 0.947 152 Q HN 0.644 nan 8.270 nan 0.000 0.462 153 G N 0.000 108.828 108.800 0.047 0.000 5.446 153 G HA2 0.000 3.904 3.960 -0.093 0.000 0.244 153 G HA3 0.000 3.904 3.960 -0.093 0.000 0.244 153 G CA 0.000 45.111 45.100 0.019 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925