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 2ekt_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 0.000 176.069 176.094 -0.042 0.000 1.182 1 V CA 0.000 62.303 62.300 0.006 0.000 1.235 1 V CB 0.000 31.842 31.823 0.032 0.000 1.184 2 L N 3.594 124.762 121.223 -0.092 0.000 2.417 2 L HA 0.679 5.020 4.340 0.001 0.000 0.268 2 L C 1.237 178.038 176.870 -0.115 0.000 1.158 2 L CA 1.185 55.841 54.840 -0.306 0.000 0.819 2 L CB 1.373 42.813 42.059 -1.031 0.000 1.112 2 L HN 1.127 nan 8.230 nan 0.000 0.458 3 S N 0.596 116.223 115.700 -0.122 0.000 2.614 3 S HA 0.135 4.606 4.470 0.001 0.000 0.265 3 S C 0.977 175.633 174.600 0.093 0.000 1.303 3 S CA -0.291 57.911 58.200 0.004 0.000 1.000 3 S CB 0.901 64.093 63.200 -0.013 0.000 0.935 3 S HN 0.635 nan 8.310 nan 0.000 0.551 4 E N 1.739 122.041 120.200 0.170 0.000 2.085 4 E HA -0.040 4.311 4.350 0.001 0.000 0.194 4 E C 2.045 178.741 176.600 0.159 0.000 0.994 4 E CA 1.932 58.469 56.400 0.229 0.000 0.801 4 E CB -1.184 28.605 29.700 0.148 0.000 0.743 4 E HN 0.855 nan 8.360 nan 0.000 0.453 5 G N 0.223 109.069 108.800 0.076 0.000 2.440 5 G HA2 -0.309 3.652 3.960 0.001 0.000 0.218 5 G HA3 -0.309 3.652 3.960 0.001 0.000 0.218 5 G C 1.441 176.355 174.900 0.023 0.000 1.154 5 G CA 0.927 46.054 45.100 0.044 0.000 0.767 5 G HN 0.382 nan 8.290 nan 0.000 0.552 6 E N -0.357 119.817 120.200 -0.044 0.000 2.077 6 E HA -0.148 4.203 4.350 0.001 0.000 0.193 6 E C 2.217 178.750 176.600 -0.112 0.000 0.989 6 E CA 0.926 57.243 56.400 -0.138 0.000 0.800 6 E CB -0.228 29.307 29.700 -0.275 0.000 0.746 6 E HN 0.727 nan 8.360 nan 0.000 0.452 7 W N 1.208 122.526 121.300 0.030 0.000 2.363 7 W HA -0.183 4.478 4.660 0.001 0.000 0.296 7 W C 2.549 179.100 176.519 0.053 0.000 1.212 7 W CA 0.272 57.638 57.345 0.036 0.000 1.260 7 W CB 0.017 29.493 29.460 0.027 0.000 1.131 7 W HN 0.066 nan 8.180 nan 0.000 0.530 8 Q N 0.275 120.233 119.800 0.264 0.000 2.124 8 Q HA -0.137 4.204 4.340 0.001 0.000 0.202 8 Q C 2.218 178.328 176.000 0.183 0.000 0.977 8 Q CA 1.275 57.194 55.803 0.193 0.000 0.850 8 Q CB -0.958 27.855 28.738 0.125 0.000 0.901 8 Q HN 0.459 nan 8.270 nan 0.000 0.429 9 L N -0.296 121.008 121.223 0.135 0.000 2.046 9 L HA -0.164 4.177 4.340 0.001 0.000 0.208 9 L C 2.411 179.409 176.870 0.213 0.000 1.077 9 L CA 0.715 55.640 54.840 0.142 0.000 0.747 9 L CB -0.539 41.557 42.059 0.061 0.000 0.896 9 L HN 0.024 nan 8.230 nan 0.000 0.432 10 V N 0.126 120.159 119.914 0.199 0.000 2.261 10 V HA -0.292 3.828 4.120 0.001 0.000 0.246 10 V C 2.315 178.586 176.094 0.295 0.000 1.047 10 V CA 1.755 64.202 62.300 0.245 0.000 1.015 10 V CB -0.356 31.616 31.823 0.248 0.000 0.642 10 V HN 0.354 nan 8.190 nan 0.000 0.446 11 L N -0.775 120.624 121.223 0.295 0.000 2.217 11 L HA -0.122 4.219 4.340 0.001 0.000 0.211 11 L C 2.539 179.555 176.870 0.244 0.000 1.107 11 L CA 1.423 56.428 54.840 0.275 0.000 0.783 11 L CB -0.736 41.455 42.059 0.218 0.000 0.919 11 L HN 0.469 nan 8.230 nan 0.000 0.442 12 H N -0.064 119.090 119.070 0.141 0.000 2.353 12 H HA -0.142 4.415 4.556 0.001 0.000 0.300 12 H C 2.049 177.411 175.328 0.056 0.000 1.090 12 H CA 1.933 58.032 56.048 0.086 0.000 1.327 12 H CB -0.012 29.794 29.762 0.073 0.000 1.383 12 H HN -0.005 nan 8.280 nan 0.000 0.508 13 V N 0.135 120.069 119.914 0.034 0.000 2.358 13 V HA -0.221 3.900 4.120 0.001 0.000 0.246 13 V C 2.367 178.387 176.094 -0.123 0.000 1.047 13 V CA 1.644 63.895 62.300 -0.080 0.000 1.035 13 V CB -0.765 31.155 31.823 0.161 0.000 0.658 13 V HN 0.645 nan 8.190 nan 0.000 0.452 14 W N 1.031 122.263 121.300 -0.113 0.000 2.342 14 W HA -0.253 4.408 4.660 0.001 0.000 0.297 14 W C 2.376 178.786 176.519 -0.181 0.000 1.213 14 W CA 1.819 59.086 57.345 -0.130 0.000 1.251 14 W CB -0.117 29.315 29.460 -0.047 0.000 1.136 14 W HN 0.321 nan 8.180 nan 0.000 0.526 15 A N 0.777 123.513 122.820 -0.140 0.000 2.019 15 A HA -0.228 4.092 4.320 0.001 0.000 0.219 15 A C 1.928 179.305 177.584 -0.345 0.000 1.164 15 A CA 1.896 53.807 52.037 -0.209 0.000 0.644 15 A CB -0.597 18.331 19.000 -0.119 0.000 0.805 15 A HN 0.384 nan 8.150 nan 0.000 0.449 16 K N -0.464 119.667 120.400 -0.448 0.000 2.057 16 K HA -0.040 4.281 4.320 0.001 0.000 0.206 16 K C 1.795 178.072 176.600 -0.539 0.000 1.050 16 K CA 1.314 57.318 56.287 -0.471 0.000 0.935 16 K CB -0.394 31.660 32.500 -0.743 0.000 0.715 16 K HN 0.281 nan 8.250 nan 0.000 0.439 17 V N 2.277 121.651 119.914 -0.899 0.000 2.332 17 V HA -0.256 3.865 4.120 0.001 0.000 0.248 17 V C 1.939 177.503 176.094 -0.882 0.000 1.055 17 V CA 1.851 63.329 62.300 -1.370 0.000 1.038 17 V CB -0.515 30.290 31.823 -1.696 0.000 0.651 17 V HN 0.339 nan 8.190 nan 0.000 0.450 18 E N 0.259 120.015 120.200 -0.740 0.000 2.265 18 E HA -0.169 4.182 4.350 0.001 0.000 0.196 18 E C 2.252 178.712 176.600 -0.233 0.000 0.996 18 E CA 1.070 57.218 56.400 -0.420 0.000 0.832 18 E CB -0.294 29.239 29.700 -0.278 0.000 0.756 18 E HN 0.637 nan 8.360 nan 0.000 0.491 19 A N 1.342 124.038 122.820 -0.206 0.000 2.019 19 A HA -0.150 4.171 4.320 0.001 0.000 0.219 19 A C 1.055 178.608 177.584 -0.052 0.000 1.164 19 A CA 1.365 53.343 52.037 -0.098 0.000 0.644 19 A CB 0.205 19.166 19.000 -0.064 0.000 0.805 19 A HN 0.160 nan 8.150 nan 0.000 0.449 20 D N -1.743 118.635 120.400 -0.036 0.000 2.823 20 D HA 0.300 4.941 4.640 0.001 0.000 0.255 20 D C 0.566 176.909 176.300 0.071 0.000 1.257 20 D CA -0.234 53.789 54.000 0.038 0.000 0.803 20 D CB 0.226 41.073 40.800 0.078 0.000 1.384 20 D HN -0.128 nan 8.370 nan 0.000 0.541 21 V N 1.581 121.465 119.914 -0.050 0.000 2.295 21 V HA -0.158 3.963 4.120 0.001 0.000 0.246 21 V C 2.610 178.697 176.094 -0.011 0.000 1.049 21 V CA 2.220 64.469 62.300 -0.083 0.000 1.024 21 V CB -0.697 31.074 31.823 -0.087 0.000 0.648 21 V HN 0.576 nan 8.190 nan 0.000 0.447 22 A N 0.529 123.344 122.820 -0.008 0.000 1.908 22 A HA -0.130 4.191 4.320 0.001 0.000 0.218 22 A C 2.410 179.981 177.584 -0.021 0.000 1.181 22 A CA 2.122 54.152 52.037 -0.012 0.000 0.627 22 A CB -1.241 17.752 19.000 -0.012 0.000 0.818 22 A HN 0.538 nan 8.150 nan 0.000 0.445 23 G N -1.564 107.222 108.800 -0.023 0.000 2.402 23 G HA2 -0.167 3.794 3.960 0.001 0.000 0.216 23 G HA3 -0.167 3.794 3.960 0.001 0.000 0.216 23 G C 1.358 176.190 174.900 -0.114 0.000 1.162 23 G CA 1.181 46.233 45.100 -0.079 0.000 0.777 23 G HN 0.685 nan 8.290 nan 0.000 0.539 24 H N 0.253 119.256 119.070 -0.112 0.000 2.387 24 H HA 0.012 4.569 4.556 0.001 0.000 0.299 24 H C 2.813 178.078 175.328 -0.106 0.000 1.090 24 H CA 1.392 57.369 56.048 -0.119 0.000 1.332 24 H CB -0.288 29.379 29.762 -0.159 0.000 1.386 24 H HN 0.353 nan 8.280 nan 0.000 0.516 25 G N 0.087 108.900 108.800 0.022 0.000 2.418 25 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 25 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 25 G C 1.472 176.322 174.900 -0.083 0.000 1.158 25 G CA 0.726 45.808 45.100 -0.030 0.000 0.771 25 G HN 0.409 nan 8.290 nan 0.000 0.545 26 Q N 0.068 119.816 119.800 -0.087 0.000 2.050 26 Q HA -0.112 4.229 4.340 0.001 0.000 0.202 26 Q C 2.302 178.224 176.000 -0.130 0.000 0.980 26 Q CA 1.458 57.191 55.803 -0.116 0.000 0.840 26 Q CB -0.129 28.550 28.738 -0.098 0.000 0.898 26 Q HN 0.330 nan 8.270 nan 0.000 0.424 27 D N 0.533 120.862 120.400 -0.117 0.000 2.123 27 D HA -0.141 4.500 4.640 0.001 0.000 0.196 27 D C 1.834 178.069 176.300 -0.109 0.000 0.992 27 D CA 1.031 54.962 54.000 -0.114 0.000 0.833 27 D CB -0.172 40.550 40.800 -0.130 0.000 0.954 27 D HN 0.235 nan 8.370 nan 0.000 0.455 28 I N 0.331 120.845 120.570 -0.092 0.000 2.202 28 I HA -0.220 3.950 4.170 0.001 0.000 0.242 28 I C 2.389 178.384 176.117 -0.203 0.000 1.091 28 I CA 0.694 61.941 61.300 -0.088 0.000 1.368 28 I CB -0.127 37.858 38.000 -0.026 0.000 1.058 28 I HN -0.026 nan 8.210 nan 0.000 0.410 29 L N 0.238 121.281 121.223 -0.300 0.000 2.056 29 L HA -0.205 4.136 4.340 0.001 0.000 0.207 29 L C 2.508 178.910 176.870 -0.780 0.000 1.078 29 L CA 1.393 55.847 54.840 -0.644 0.000 0.749 29 L CB -0.436 41.256 42.059 -0.611 0.000 0.901 29 L HN 0.225 nan 8.230 nan 0.000 0.433 30 I N -0.402 119.947 120.570 -0.370 0.000 2.226 30 I HA -0.291 3.880 4.170 0.001 0.000 0.245 30 I C 2.812 178.830 176.117 -0.166 0.000 1.100 30 I CA 0.957 62.142 61.300 -0.191 0.000 1.374 30 I CB -0.226 37.710 38.000 -0.106 0.000 1.057 30 I HN 0.223 nan 8.210 nan 0.000 0.413 31 R N 1.389 121.787 120.500 -0.171 0.000 2.073 31 R HA -0.199 4.142 4.340 0.001 0.000 0.234 31 R C 2.166 178.384 176.300 -0.136 0.000 1.134 31 R CA 1.592 57.608 56.100 -0.138 0.000 0.952 31 R CB -0.866 29.370 30.300 -0.106 0.000 0.850 31 R HN 0.245 nan 8.270 nan 0.000 0.433 32 L N -0.189 120.925 121.223 -0.182 0.000 1.990 32 L HA -0.130 4.211 4.340 0.001 0.000 0.213 32 L C 1.838 178.709 176.870 0.003 0.000 1.072 32 L CA 1.892 56.670 54.840 -0.103 0.000 0.755 32 L CB -0.711 41.221 42.059 -0.212 0.000 0.889 32 L HN 0.171 nan 8.230 nan 0.000 0.432 33 F N 0.348 120.278 119.950 -0.033 0.000 2.234 33 F HA -0.102 4.426 4.527 0.001 0.000 0.299 33 F C 2.387 178.138 175.800 -0.081 0.000 1.087 33 F CA 1.428 59.399 58.000 -0.049 0.000 1.340 33 F CB -1.214 37.740 39.000 -0.078 0.000 1.031 33 F HN 0.306 nan 8.300 nan 0.000 0.500 34 K N -0.347 120.089 120.400 0.061 0.000 2.116 34 K HA -0.018 4.303 4.320 0.001 0.000 0.203 34 K C 1.836 178.355 176.600 -0.134 0.000 1.052 34 K CA 1.786 58.053 56.287 -0.034 0.000 0.952 34 K CB -0.818 31.649 32.500 -0.056 0.000 0.729 34 K HN -0.066 nan 8.250 nan 0.000 0.446 35 S N -0.043 115.528 115.700 -0.215 0.000 2.414 35 S HA 0.006 4.476 4.470 0.001 0.000 0.227 35 S C 0.050 174.159 174.600 -0.818 0.000 1.022 35 S CA 0.345 58.253 58.200 -0.487 0.000 0.958 35 S CB -0.234 62.666 63.200 -0.499 0.000 0.797 35 S HN 0.434 nan 8.310 nan 0.000 0.493 36 H N -0.350 118.589 119.070 -0.218 0.000 2.429 36 H HA 0.245 4.802 4.556 0.001 0.000 0.231 36 H C -2.445 172.823 175.328 -0.099 0.000 1.416 36 H CA -1.546 54.330 56.048 -0.286 0.000 1.443 36 H CB 0.898 30.292 29.762 -0.614 0.000 1.591 36 H HN 0.144 nan 8.280 nan 0.000 0.507 37 P HA -0.187 nan 4.420 nan 0.000 0.221 37 P C 1.769 179.101 177.300 0.052 0.000 1.145 37 P CA 1.058 64.181 63.100 0.039 0.000 0.795 37 P CB 0.423 32.124 31.700 0.001 0.000 0.775 38 E N 0.012 120.249 120.200 0.062 0.000 2.204 38 E HA -0.190 4.161 4.350 0.001 0.000 0.195 38 E C 1.483 178.125 176.600 0.069 0.000 0.990 38 E CA 2.092 58.549 56.400 0.094 0.000 0.821 38 E CB -1.806 27.998 29.700 0.172 0.000 0.750 38 E HN 0.328 nan 8.360 nan 0.000 0.477 39 T N -0.093 114.453 114.554 -0.013 0.000 2.833 39 T HA -0.139 4.211 4.350 0.001 0.000 0.269 39 T C 1.989 176.887 174.700 0.331 0.000 1.054 39 T CA 1.112 63.236 62.100 0.040 0.000 1.135 39 T CB -0.446 68.490 68.868 0.114 0.000 0.869 39 T HN 0.138 nan 8.240 nan 0.000 0.466 40 L N 1.354 122.679 121.223 0.171 0.000 2.191 40 L HA 0.022 4.363 4.340 0.001 0.000 0.212 40 L C 2.289 179.203 176.870 0.073 0.000 1.103 40 L CA 1.679 56.430 54.840 -0.147 0.000 0.769 40 L CB -0.747 41.008 42.059 -0.507 0.000 0.908 40 L HN 0.108 nan 8.230 nan 0.000 0.438 41 E N -0.161 120.095 120.200 0.093 0.000 2.338 41 E HA -0.152 4.199 4.350 0.001 0.000 0.197 41 E C 1.869 178.531 176.600 0.104 0.000 1.007 41 E CA 0.483 56.937 56.400 0.091 0.000 0.849 41 E CB -0.186 29.570 29.700 0.094 0.000 0.774 41 E HN 0.465 nan 8.360 nan 0.000 0.506 42 K N -0.109 120.367 120.400 0.127 0.000 2.365 42 K HA 0.011 4.332 4.320 0.001 0.000 0.199 42 K C 0.157 176.635 176.600 -0.203 0.000 1.045 42 K CA 0.184 56.451 56.287 -0.033 0.000 0.962 42 K CB -0.059 32.396 32.500 -0.076 0.000 0.759 42 K HN 0.090 nan 8.250 nan 0.000 0.469 43 F N 1.689 121.645 119.950 0.010 0.000 2.303 43 F HA 0.139 4.666 4.527 0.001 0.000 0.368 43 F C 1.135 176.861 175.800 -0.124 0.000 1.105 43 F CA -0.676 57.291 58.000 -0.055 0.000 1.153 43 F CB 0.959 40.010 39.000 0.085 0.000 1.362 43 F HN -0.146 nan 8.300 nan 0.000 0.511 44 D N 1.657 122.035 120.400 -0.035 0.000 2.182 44 D HA -0.148 4.493 4.640 0.001 0.000 0.201 44 D C 2.020 178.256 176.300 -0.107 0.000 0.986 44 D CA 1.356 55.322 54.000 -0.056 0.000 0.847 44 D CB 0.086 40.841 40.800 -0.074 0.000 0.942 44 D HN 0.530 nan 8.370 nan 0.000 0.467 45 R N -0.797 119.522 120.500 -0.301 0.000 2.193 45 R HA -0.003 4.338 4.340 0.001 0.000 0.213 45 R C 1.132 177.245 176.300 -0.313 0.000 1.055 45 R CA 0.587 56.404 56.100 -0.472 0.000 0.995 45 R CB 0.085 29.838 30.300 -0.911 0.000 0.893 45 R HN 0.191 nan 8.270 nan 0.000 0.459 46 F N 0.197 120.215 119.950 0.113 0.000 2.746 46 F HA 0.165 4.692 4.527 0.001 0.000 0.313 46 F C 1.606 177.283 175.800 -0.206 0.000 1.095 46 F CA -0.345 57.612 58.000 -0.072 0.000 1.224 46 F CB 0.146 39.011 39.000 -0.224 0.000 1.060 46 F HN -0.121 nan 8.300 nan 0.000 0.584 47 K N 0.828 121.275 120.400 0.078 0.000 2.439 47 K HA -0.135 4.186 4.320 0.001 0.000 0.197 47 K C 1.563 178.156 176.600 -0.011 0.000 1.041 47 K CA 1.542 57.824 56.287 -0.009 0.000 0.970 47 K CB -0.765 31.759 32.500 0.040 0.000 0.773 47 K HN 0.395 nan 8.250 nan 0.000 0.479 48 H N 0.977 120.040 119.070 -0.011 0.000 2.547 48 H HA 0.110 4.666 4.556 0.001 0.000 0.272 48 H C 0.387 175.710 175.328 -0.008 0.000 0.989 48 H CA -0.147 55.896 56.048 -0.008 0.000 1.214 48 H CB -0.502 29.259 29.762 -0.001 0.000 1.389 48 H HN 0.106 nan 8.280 nan 0.000 0.577 49 L N 2.036 122.890 121.223 -0.616 0.000 2.462 49 L HA 0.045 4.386 4.340 0.001 0.000 0.272 49 L C 1.281 178.037 176.870 -0.190 0.000 1.166 49 L CA 0.134 54.727 54.840 -0.412 0.000 0.880 49 L CB 0.890 42.719 42.059 -0.382 0.000 1.142 49 L HN 0.134 nan 8.230 nan 0.000 0.473 50 K N 0.912 121.249 120.400 -0.104 0.000 2.308 50 K HA 0.099 4.419 4.320 0.001 0.000 0.197 50 K C 0.414 176.985 176.600 -0.048 0.000 1.049 50 K CA 0.484 56.736 56.287 -0.059 0.000 0.991 50 K CB 0.553 33.038 32.500 -0.025 0.000 0.836 50 K HN 0.807 nan 8.250 nan 0.000 0.500 51 T N -2.925 111.600 114.554 -0.048 0.000 2.864 51 T HA 0.177 4.527 4.350 0.001 0.000 0.299 51 T C 0.671 175.352 174.700 -0.033 0.000 1.166 51 T CA -0.906 61.174 62.100 -0.033 0.000 1.007 51 T CB 2.317 71.170 68.868 -0.025 0.000 1.219 51 T HN 0.058 nan 8.240 nan 0.000 0.506 52 E N 0.687 120.872 120.200 -0.026 0.000 2.118 52 E HA -0.156 4.195 4.350 0.001 0.000 0.195 52 E C 2.198 178.780 176.600 -0.030 0.000 0.992 52 E CA 1.516 57.901 56.400 -0.025 0.000 0.804 52 E CB -0.512 29.171 29.700 -0.028 0.000 0.741 52 E HN 0.761 nan 8.360 nan 0.000 0.458 53 A N 1.083 123.887 122.820 -0.027 0.000 1.908 53 A HA -0.245 4.075 4.320 0.001 0.000 0.218 53 A C 1.963 179.533 177.584 -0.023 0.000 1.181 53 A CA 1.775 53.798 52.037 -0.024 0.000 0.627 53 A CB -0.548 18.441 19.000 -0.018 0.000 0.818 53 A HN 0.367 nan 8.150 nan 0.000 0.445 54 E N -0.775 119.409 120.200 -0.025 0.000 2.106 54 E HA -0.169 4.182 4.350 0.001 0.000 0.192 54 E C 2.097 178.674 176.600 -0.039 0.000 0.984 54 E CA 1.369 57.754 56.400 -0.025 0.000 0.806 54 E CB -0.260 29.419 29.700 -0.035 0.000 0.750 54 E HN 0.684 nan 8.360 nan 0.000 0.458 55 M N 0.538 120.107 119.600 -0.052 0.000 2.086 55 M HA -0.176 4.304 4.480 0.001 0.000 0.261 55 M C 2.135 178.398 176.300 -0.062 0.000 1.067 55 M CA 1.508 56.770 55.300 -0.063 0.000 1.116 55 M CB -0.157 32.425 32.600 -0.030 0.000 1.348 55 M HN -0.083 nan 8.290 nan 0.000 0.407 56 K N 0.224 120.594 120.400 -0.049 0.000 2.147 56 K HA -0.060 4.261 4.320 0.001 0.000 0.205 56 K C 1.831 178.409 176.600 -0.036 0.000 1.049 56 K CA 1.333 57.591 56.287 -0.048 0.000 0.936 56 K CB -0.171 32.303 32.500 -0.043 0.000 0.722 56 K HN 0.302 nan 8.250 nan 0.000 0.446 57 A N 0.781 123.587 122.820 -0.023 0.000 2.218 57 A HA 0.014 4.335 4.320 0.001 0.000 0.209 57 A C 0.955 178.543 177.584 0.007 0.000 1.168 57 A CA 0.053 52.086 52.037 -0.006 0.000 0.804 57 A CB 0.127 19.128 19.000 0.002 0.000 0.834 57 A HN 0.129 nan 8.150 nan 0.000 0.482 58 S N 0.586 116.286 115.700 -0.000 0.000 2.430 58 S HA 0.151 4.622 4.470 0.001 0.000 0.282 58 S C 0.874 175.489 174.600 0.024 0.000 1.186 58 S CA -0.465 57.753 58.200 0.029 0.000 1.060 58 S CB 0.172 63.377 63.200 0.010 0.000 0.966 58 S HN 0.411 nan 8.310 nan 0.000 0.501 59 E N 3.787 124.019 120.200 0.054 0.000 2.150 59 E HA -0.103 4.248 4.350 0.001 0.000 0.193 59 E C 0.967 177.620 176.600 0.089 0.000 0.985 59 E CA 1.066 57.498 56.400 0.054 0.000 0.814 59 E CB -0.056 29.677 29.700 0.054 0.000 0.752 59 E HN 0.725 nan 8.360 nan 0.000 0.466 60 D N 0.439 120.931 120.400 0.154 0.000 2.149 60 D HA -0.104 4.536 4.640 0.001 0.000 0.201 60 D C 2.002 178.442 176.300 0.233 0.000 0.972 60 D CA 0.304 54.466 54.000 0.270 0.000 0.835 60 D CB -0.180 40.853 40.800 0.387 0.000 0.966 60 D HN 0.074 nan 8.370 nan 0.000 0.476 61 L N 1.286 122.471 121.223 -0.064 0.000 2.046 61 L HA -0.119 4.222 4.340 0.001 0.000 0.208 61 L C 2.071 178.840 176.870 -0.168 0.000 1.077 61 L CA 1.714 56.253 54.840 -0.501 0.000 0.747 61 L CB -0.397 41.304 42.059 -0.597 0.000 0.896 61 L HN -0.135 nan 8.230 nan 0.000 0.432 62 K N -0.442 119.915 120.400 -0.072 0.000 2.032 62 K HA -0.238 4.082 4.320 0.001 0.000 0.209 62 K C 2.112 178.721 176.600 0.015 0.000 1.048 62 K CA 1.795 58.062 56.287 -0.032 0.000 0.927 62 K CB -0.057 32.433 32.500 -0.018 0.000 0.712 62 K HN 0.316 nan 8.250 nan 0.000 0.441 63 K N -0.782 119.659 120.400 0.069 0.000 2.057 63 K HA -0.211 4.110 4.320 0.001 0.000 0.207 63 K C 2.226 178.910 176.600 0.140 0.000 1.049 63 K CA 1.729 58.079 56.287 0.105 0.000 0.931 63 K CB -0.315 32.271 32.500 0.143 0.000 0.714 63 K HN 0.297 nan 8.250 nan 0.000 0.440 64 H N 0.239 119.367 119.070 0.097 0.000 2.389 64 H HA -0.028 4.529 4.556 0.001 0.000 0.299 64 H C 2.000 177.374 175.328 0.077 0.000 1.081 64 H CA 1.722 57.855 56.048 0.143 0.000 1.345 64 H CB -0.414 29.496 29.762 0.246 0.000 1.393 64 H HN 0.253 nan 8.280 nan 0.000 0.520 65 G N -0.274 108.497 108.800 -0.047 0.000 2.442 65 G HA2 -0.224 3.737 3.960 0.001 0.000 0.219 65 G HA3 -0.224 3.737 3.960 0.001 0.000 0.219 65 G C 1.825 176.687 174.900 -0.064 0.000 1.141 65 G CA 1.116 46.162 45.100 -0.090 0.000 0.763 65 G HN 0.377 nan 8.290 nan 0.000 0.554 66 V N 0.947 120.844 119.914 -0.029 0.000 2.343 66 V HA -0.191 3.929 4.120 0.001 0.000 0.247 66 V C 3.149 179.239 176.094 -0.007 0.000 1.051 66 V CA 2.350 64.647 62.300 -0.005 0.000 1.036 66 V CB -0.954 30.878 31.823 0.015 0.000 0.654 66 V HN 0.387 nan 8.190 nan 0.000 0.451 67 T N 0.105 114.639 114.554 -0.033 0.000 2.684 67 T HA -0.195 4.156 4.350 0.001 0.000 0.267 67 T C 1.943 176.610 174.700 -0.055 0.000 1.036 67 T CA 1.841 63.923 62.100 -0.029 0.000 1.148 67 T CB -0.303 68.555 68.868 -0.017 0.000 0.863 67 T HN 0.282 nan 8.240 nan 0.000 0.436 68 V N 1.435 121.257 119.914 -0.153 0.000 2.261 68 V HA -0.111 4.010 4.120 0.001 0.000 0.246 68 V C 2.494 178.591 176.094 0.005 0.000 1.047 68 V CA 1.564 63.818 62.300 -0.076 0.000 1.015 68 V CB -0.643 31.122 31.823 -0.097 0.000 0.642 68 V HN 0.441 nan 8.190 nan 0.000 0.446 69 L N -0.558 120.693 121.223 0.047 0.000 2.217 69 L HA -0.112 4.228 4.340 0.001 0.000 0.211 69 L C 2.585 179.590 176.870 0.225 0.000 1.107 69 L CA 1.440 56.394 54.840 0.191 0.000 0.783 69 L CB -0.935 41.226 42.059 0.169 0.000 0.919 69 L HN 0.373 nan 8.230 nan 0.000 0.442 70 T N 0.250 114.875 114.554 0.119 0.000 2.708 70 T HA -0.192 4.158 4.350 0.001 0.000 0.266 70 T C 2.062 176.798 174.700 0.060 0.000 1.037 70 T CA 1.494 63.658 62.100 0.107 0.000 1.146 70 T CB -0.183 68.725 68.868 0.066 0.000 0.865 70 T HN 0.453 nan 8.240 nan 0.000 0.435 71 A N 1.171 124.006 122.820 0.024 0.000 1.877 71 A HA -0.008 4.313 4.320 0.001 0.000 0.216 71 A C 2.250 179.770 177.584 -0.106 0.000 1.186 71 A CA 1.322 53.347 52.037 -0.019 0.000 0.620 71 A CB -0.833 18.168 19.000 0.002 0.000 0.822 71 A HN 0.399 nan 8.150 nan 0.000 0.443 72 L N 0.140 121.270 121.223 -0.156 0.000 2.093 72 L HA 0.010 4.350 4.340 0.001 0.000 0.208 72 L C 2.379 178.929 176.870 -0.534 0.000 1.085 72 L CA 2.225 56.846 54.840 -0.366 0.000 0.755 72 L CB -1.065 40.784 42.059 -0.350 0.000 0.904 72 L HN 0.304 nan 8.230 nan 0.000 0.435 73 G N -1.054 107.495 108.800 -0.419 0.000 2.418 73 G HA2 -0.258 3.703 3.960 0.001 0.000 0.217 73 G HA3 -0.258 3.703 3.960 0.001 0.000 0.217 73 G C 1.603 176.291 174.900 -0.353 0.000 1.158 73 G CA 0.788 45.523 45.100 -0.607 0.000 0.771 73 G HN 0.620 nan 8.290 nan 0.000 0.545 74 A N 0.649 123.373 122.820 -0.160 0.000 1.933 74 A HA 0.062 4.383 4.320 0.001 0.000 0.218 74 A C 2.393 179.894 177.584 -0.138 0.000 1.175 74 A CA 1.237 53.209 52.037 -0.109 0.000 0.628 74 A CB -0.332 18.642 19.000 -0.044 0.000 0.814 74 A HN 0.381 nan 8.150 nan 0.000 0.444 75 I N -0.303 120.165 120.570 -0.170 0.000 2.179 75 I HA -0.280 3.891 4.170 0.001 0.000 0.242 75 I C 2.387 178.419 176.117 -0.142 0.000 1.088 75 I CA 1.272 62.500 61.300 -0.120 0.000 1.357 75 I CB -0.338 37.550 38.000 -0.187 0.000 1.051 75 I HN 0.294 nan 8.210 nan 0.000 0.409 76 L N 0.318 121.364 121.223 -0.295 0.000 2.046 76 L HA -0.222 4.118 4.340 0.001 0.000 0.208 76 L C 2.442 179.139 176.870 -0.289 0.000 1.077 76 L CA 1.476 56.167 54.840 -0.247 0.000 0.747 76 L CB -0.600 41.192 42.059 -0.445 0.000 0.896 76 L HN 0.189 nan 8.230 nan 0.000 0.432 77 K N -0.223 120.011 120.400 -0.277 0.000 2.280 77 K HA -0.119 4.202 4.320 0.001 0.000 0.202 77 K C 1.853 178.303 176.600 -0.249 0.000 1.047 77 K CA 0.623 56.782 56.287 -0.213 0.000 0.942 77 K CB 0.035 32.460 32.500 -0.126 0.000 0.739 77 K HN 0.116 nan 8.250 nan 0.000 0.457 78 K N 1.042 121.299 120.400 -0.237 0.000 2.439 78 K HA -0.028 4.293 4.320 0.001 0.000 0.197 78 K C 0.051 176.408 176.600 -0.404 0.000 1.041 78 K CA 0.479 56.635 56.287 -0.217 0.000 0.970 78 K CB 0.052 32.504 32.500 -0.079 0.000 0.773 78 K HN 0.126 nan 8.250 nan 0.000 0.479 79 K N -0.276 119.606 120.400 -0.862 0.000 3.148 79 K HA -0.254 4.067 4.320 0.001 0.000 0.267 79 K C 0.660 176.646 176.600 -1.023 0.000 0.996 79 K CA 0.286 55.425 56.287 -1.912 0.000 0.737 79 K CB -1.904 29.659 32.500 -1.563 0.000 1.308 79 K HN 0.498 nan 8.250 nan 0.000 0.470 80 G N -0.166 108.296 108.800 -0.563 0.000 2.234 80 G HA2 -0.285 3.676 3.960 0.001 0.000 0.235 80 G HA3 -0.285 3.676 3.960 0.001 0.000 0.235 80 G C -0.022 174.397 174.900 -0.800 0.000 0.997 80 G CA 0.184 45.010 45.100 -0.455 0.000 0.623 80 G HN 0.567 nan 8.290 nan 0.000 0.514 81 H N 1.631 120.448 119.070 -0.421 0.000 2.638 81 H HA 0.217 4.774 4.556 0.001 0.000 0.232 81 H C 1.130 176.356 175.328 -0.171 0.000 1.756 81 H CA 0.710 56.595 56.048 -0.272 0.000 1.234 81 H CB -0.689 28.964 29.762 -0.182 0.000 1.616 81 H HN 0.842 nan 8.280 nan 0.000 0.510 82 H N -0.845 118.239 119.070 0.022 0.000 2.486 82 H HA 0.163 4.720 4.556 0.001 0.000 0.284 82 H C 0.327 175.673 175.328 0.029 0.000 1.103 82 H CA -0.234 55.825 56.048 0.018 0.000 1.089 82 H CB 0.480 30.254 29.762 0.019 0.000 1.603 82 H HN 0.194 nan 8.280 nan 0.000 0.557 83 E N 2.146 122.467 120.200 0.202 0.000 2.058 83 E HA -0.148 4.202 4.350 0.001 0.000 0.194 83 E C 2.448 179.112 176.600 0.107 0.000 0.997 83 E CA 1.690 58.181 56.400 0.151 0.000 0.801 83 E CB -0.096 29.657 29.700 0.088 0.000 0.746 83 E HN 0.610 nan 8.360 nan 0.000 0.450 84 A N 0.837 123.708 122.820 0.086 0.000 1.930 84 A HA -0.192 4.128 4.320 0.001 0.000 0.217 84 A C 1.916 179.538 177.584 0.063 0.000 1.175 84 A CA 1.563 53.637 52.037 0.061 0.000 0.627 84 A CB -0.401 18.626 19.000 0.046 0.000 0.815 84 A HN 0.116 nan 8.150 nan 0.000 0.443 85 E N 0.166 120.411 120.200 0.074 0.000 2.150 85 E HA -0.048 4.302 4.350 0.001 0.000 0.193 85 E C 1.793 178.427 176.600 0.056 0.000 0.985 85 E CA 0.781 57.217 56.400 0.060 0.000 0.814 85 E CB -0.269 29.464 29.700 0.055 0.000 0.752 85 E HN 0.624 nan 8.360 nan 0.000 0.466 86 L N 0.337 121.593 121.223 0.054 0.000 2.313 86 L HA -0.038 4.303 4.340 0.001 0.000 0.214 86 L C 1.995 178.889 176.870 0.040 0.000 1.119 86 L CA 0.689 55.544 54.840 0.024 0.000 0.809 86 L CB -0.249 41.792 42.059 -0.031 0.000 0.933 86 L HN 0.088 nan 8.230 nan 0.000 0.449 87 K N 0.598 121.029 120.400 0.052 0.000 1.991 87 K HA -0.154 4.167 4.320 0.001 0.000 0.212 87 K C -0.346 176.293 176.600 0.065 0.000 1.049 87 K CA 1.657 57.977 56.287 0.054 0.000 0.932 87 K CB -1.099 31.430 32.500 0.048 0.000 0.717 87 K HN 0.274 nan 8.250 nan 0.000 0.441 88 P HA -0.147 nan 4.420 nan 0.000 0.219 88 P C 1.497 178.868 177.300 0.119 0.000 1.150 88 P CA 1.006 64.153 63.100 0.080 0.000 0.814 88 P CB 0.079 31.825 31.700 0.077 0.000 0.787 89 L N 0.355 121.650 121.223 0.119 0.000 2.027 89 L HA -0.020 4.321 4.340 0.001 0.000 0.206 89 L C 2.548 179.534 176.870 0.193 0.000 1.074 89 L CA 2.048 56.977 54.840 0.148 0.000 0.745 89 L CB -1.500 40.597 42.059 0.064 0.000 0.898 89 L HN -0.103 nan 8.230 nan 0.000 0.433 90 A N -1.049 121.855 122.820 0.139 0.000 1.902 90 A HA -0.295 4.025 4.320 0.001 0.000 0.217 90 A C 2.325 180.049 177.584 0.234 0.000 1.181 90 A CA 1.914 54.090 52.037 0.233 0.000 0.623 90 A CB -0.768 18.326 19.000 0.156 0.000 0.818 90 A HN 0.664 nan 8.150 nan 0.000 0.443 91 Q N 0.309 120.185 119.800 0.127 0.000 2.050 91 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 91 Q C 2.302 178.286 176.000 -0.026 0.000 0.980 91 Q CA 2.470 58.297 55.803 0.041 0.000 0.840 91 Q CB -0.220 28.531 28.738 0.023 0.000 0.898 91 Q HN 0.787 nan 8.270 nan 0.000 0.424 92 S N -0.720 114.993 115.700 0.022 0.000 2.368 92 S HA -0.187 4.284 4.470 0.001 0.000 0.224 92 S C 1.584 175.986 174.600 -0.330 0.000 1.029 92 S CA 1.378 59.471 58.200 -0.179 0.000 0.988 92 S CB -0.617 62.546 63.200 -0.062 0.000 0.838 92 S HN 0.526 nan 8.310 nan 0.000 0.462 93 H N 1.768 120.815 119.070 -0.039 0.000 2.428 93 H HA 0.405 4.962 4.556 0.001 0.000 0.296 93 H C 2.420 177.615 175.328 -0.221 0.000 1.062 93 H CA 1.088 57.183 56.048 0.078 0.000 1.350 93 H CB -0.524 29.426 29.762 0.313 0.000 1.403 93 H HN 0.584 nan 8.280 nan 0.000 0.533 94 A N -0.431 122.218 122.820 -0.285 0.000 1.874 94 A HA -0.092 4.229 4.320 0.001 0.000 0.214 94 A C 2.207 179.269 177.584 -0.870 0.000 1.189 94 A CA 1.879 53.346 52.037 -0.950 0.000 0.615 94 A CB -0.450 18.167 19.000 -0.639 0.000 0.830 94 A HN 0.403 nan 8.150 nan 0.000 0.443 95 T N -1.304 112.962 114.554 -0.480 0.000 3.021 95 T HA 0.068 4.419 4.350 0.001 0.000 0.245 95 T C 1.942 176.437 174.700 -0.342 0.000 1.028 95 T CA 1.299 63.180 62.100 -0.365 0.000 1.139 95 T CB 0.100 68.832 68.868 -0.227 0.000 0.884 95 T HN 0.507 nan 8.240 nan 0.000 0.457 96 K N 0.034 120.191 120.400 -0.405 0.000 2.161 96 K HA 0.020 4.340 4.320 0.001 0.000 0.205 96 K C 2.132 178.536 176.600 -0.327 0.000 1.035 96 K CA 0.479 56.533 56.287 -0.388 0.000 0.970 96 K CB 0.101 32.299 32.500 -0.503 0.000 0.866 96 K HN 0.226 nan 8.250 nan 0.000 0.461 97 H N 1.042 119.951 119.070 -0.267 0.000 2.482 97 H HA 0.150 4.707 4.556 0.001 0.000 0.286 97 H C -0.100 175.082 175.328 -0.244 0.000 1.017 97 H CA 0.675 56.556 56.048 -0.278 0.000 1.322 97 H CB 0.097 29.618 29.762 -0.401 0.000 1.426 97 H HN 0.155 nan 8.280 nan 0.000 0.546 98 K N 0.733 120.986 120.400 -0.245 0.000 3.939 98 K HA -0.114 4.207 4.320 0.001 0.000 0.281 98 K C -1.019 175.544 176.600 -0.062 0.000 0.981 98 K CA 0.051 56.138 56.287 -0.332 0.000 0.833 98 K CB -1.123 31.252 32.500 -0.209 0.000 1.501 98 K HN 0.137 nan 8.250 nan 0.000 0.445 99 I N 1.668 122.261 120.570 0.038 0.000 2.306 99 I HA 0.223 4.394 4.170 0.001 0.000 0.288 99 I C -1.879 174.425 176.117 0.311 0.000 1.036 99 I CA -2.802 58.632 61.300 0.222 0.000 1.221 99 I CB 0.308 38.541 38.000 0.388 0.000 1.385 99 I HN 0.010 nan 8.210 nan 0.000 0.472 100 P HA 0.175 nan 4.420 nan 0.000 0.269 100 P C 1.424 178.770 177.300 0.077 0.000 1.215 100 P CA -0.375 62.722 63.100 -0.005 0.000 0.780 100 P CB 1.149 32.649 31.700 -0.333 0.000 0.898 101 I N 1.749 122.364 120.570 0.075 0.000 2.248 101 I HA -0.274 3.896 4.170 0.001 0.000 0.248 101 I C 1.965 178.021 176.117 -0.102 0.000 1.107 101 I CA 2.033 63.319 61.300 -0.023 0.000 1.373 101 I CB -1.277 36.676 38.000 -0.077 0.000 1.055 101 I HN 0.537 nan 8.210 nan 0.000 0.418 102 K N -0.067 120.222 120.400 -0.186 0.000 2.147 102 K HA -0.195 4.125 4.320 0.001 0.000 0.205 102 K C 2.015 178.285 176.600 -0.549 0.000 1.049 102 K CA 1.423 57.486 56.287 -0.374 0.000 0.936 102 K CB -0.553 31.733 32.500 -0.357 0.000 0.722 102 K HN 0.155 nan 8.250 nan 0.000 0.446 103 Y N 1.519 121.582 120.300 -0.396 0.000 2.337 103 Y HA 0.085 4.635 4.550 0.001 0.000 0.293 103 Y C 2.015 177.910 175.900 -0.009 0.000 1.123 103 Y CA -0.080 57.907 58.100 -0.190 0.000 1.201 103 Y CB -0.458 38.066 38.460 0.107 0.000 1.011 103 Y HN -0.042 nan 8.280 nan 0.000 0.545 104 L N -0.438 120.883 121.223 0.164 0.000 2.141 104 L HA -0.176 4.165 4.340 0.001 0.000 0.209 104 L C 2.101 179.038 176.870 0.111 0.000 1.094 104 L CA 1.256 56.194 54.840 0.162 0.000 0.763 104 L CB -0.477 41.635 42.059 0.088 0.000 0.908 104 L HN 0.179 nan 8.230 nan 0.000 0.437 105 E N -0.091 120.101 120.200 -0.013 0.000 2.077 105 E HA -0.197 4.153 4.350 0.001 0.000 0.193 105 E C 2.150 178.823 176.600 0.121 0.000 0.989 105 E CA 1.187 57.590 56.400 0.005 0.000 0.800 105 E CB -0.100 29.541 29.700 -0.098 0.000 0.746 105 E HN 0.290 nan 8.360 nan 0.000 0.452 106 F N 0.712 120.661 119.950 -0.003 0.000 2.126 106 F HA -0.157 4.370 4.527 0.001 0.000 0.299 106 F C 2.286 178.106 175.800 0.033 0.000 1.096 106 F CA 0.667 58.600 58.000 -0.112 0.000 1.255 106 F CB -0.734 38.043 39.000 -0.373 0.000 0.997 106 F HN 0.043 nan 8.300 nan 0.000 0.479 107 I N -0.972 119.760 120.570 0.271 0.000 2.439 107 I HA -0.243 3.927 4.170 0.001 0.000 0.251 107 I C 2.226 178.448 176.117 0.175 0.000 1.139 107 I CA 0.825 62.246 61.300 0.202 0.000 1.438 107 I CB -0.196 37.928 38.000 0.206 0.000 1.085 107 I HN -0.008 nan 8.210 nan 0.000 0.427 108 S N 0.669 116.480 115.700 0.185 0.000 2.368 108 S HA -0.224 4.246 4.470 0.001 0.000 0.225 108 S C 1.697 176.401 174.600 0.173 0.000 1.030 108 S CA 1.563 59.863 58.200 0.167 0.000 0.999 108 S CB -0.287 63.012 63.200 0.165 0.000 0.844 108 S HN 0.525 nan 8.310 nan 0.000 0.459 109 E N 1.343 121.659 120.200 0.193 0.000 2.077 109 E HA -0.095 4.256 4.350 0.001 0.000 0.193 109 E C 2.334 179.051 176.600 0.194 0.000 0.989 109 E CA 1.029 57.550 56.400 0.202 0.000 0.800 109 E CB -0.263 29.579 29.700 0.236 0.000 0.746 109 E HN 0.518 nan 8.360 nan 0.000 0.452 110 A N 1.062 123.982 122.820 0.166 0.000 1.898 110 A HA -0.165 4.155 4.320 0.001 0.000 0.216 110 A C 2.180 179.843 177.584 0.132 0.000 1.181 110 A CA 1.036 53.144 52.037 0.118 0.000 0.620 110 A CB -0.569 18.469 19.000 0.062 0.000 0.819 110 A HN 0.133 nan 8.150 nan 0.000 0.442 111 I N -0.295 120.353 120.570 0.130 0.000 2.127 111 I HA -0.295 3.875 4.170 0.001 0.000 0.241 111 I C 2.334 178.529 176.117 0.130 0.000 1.075 111 I CA 1.561 62.936 61.300 0.125 0.000 1.334 111 I CB -0.334 37.747 38.000 0.136 0.000 1.040 111 I HN 0.308 nan 8.210 nan 0.000 0.405 112 I N -0.233 120.444 120.570 0.178 0.000 2.226 112 I HA -0.348 3.823 4.170 0.001 0.000 0.245 112 I C 2.625 178.874 176.117 0.219 0.000 1.100 112 I CA 1.690 63.127 61.300 0.228 0.000 1.374 112 I CB -0.520 37.642 38.000 0.271 0.000 1.057 112 I HN 0.292 nan 8.210 nan 0.000 0.413 113 H N 0.145 119.288 119.070 0.122 0.000 2.389 113 H HA -0.106 4.450 4.556 0.001 0.000 0.299 113 H C 2.169 177.550 175.328 0.088 0.000 1.081 113 H CA 1.473 57.593 56.048 0.120 0.000 1.345 113 H CB 0.202 30.012 29.762 0.079 0.000 1.393 113 H HN 0.030 nan 8.280 nan 0.000 0.520 114 V N 0.590 120.608 119.914 0.174 0.000 2.358 114 V HA -0.248 3.873 4.120 0.001 0.000 0.246 114 V C 2.500 178.566 176.094 -0.046 0.000 1.047 114 V CA 1.710 64.042 62.300 0.054 0.000 1.035 114 V CB -0.530 31.317 31.823 0.041 0.000 0.658 114 V HN 0.428 nan 8.190 nan 0.000 0.452 115 L N -0.474 120.694 121.223 -0.092 0.000 2.042 115 L HA -0.239 4.102 4.340 0.001 0.000 0.210 115 L C 2.642 179.323 176.870 -0.315 0.000 1.076 115 L CA 2.129 56.789 54.840 -0.300 0.000 0.749 115 L CB -0.930 40.632 42.059 -0.828 0.000 0.893 115 L HN 0.481 nan 8.230 nan 0.000 0.432 116 H N -0.007 118.931 119.070 -0.220 0.000 2.389 116 H HA -0.126 4.430 4.556 0.001 0.000 0.299 116 H C 2.283 177.577 175.328 -0.058 0.000 1.081 116 H CA 1.805 57.895 56.048 0.070 0.000 1.345 116 H CB 0.388 30.242 29.762 0.153 0.000 1.393 116 H HN 0.413 nan 8.280 nan 0.000 0.520 117 S N -0.223 115.375 115.700 -0.170 0.000 2.478 117 S HA 0.073 4.544 4.470 0.001 0.000 0.222 117 S C 2.047 176.499 174.600 -0.246 0.000 1.008 117 S CA -0.193 57.874 58.200 -0.220 0.000 0.928 117 S CB 0.075 63.196 63.200 -0.132 0.000 0.781 117 S HN 0.323 nan 8.310 nan 0.000 0.518 118 R N 0.320 120.627 120.500 -0.323 0.000 2.161 118 R HA 0.156 4.496 4.340 0.001 0.000 0.213 118 R C 0.262 176.159 176.300 -0.672 0.000 1.055 118 R CA 0.785 56.556 56.100 -0.547 0.000 0.996 118 R CB 0.000 29.816 30.300 -0.808 0.000 0.901 118 R HN 0.527 nan 8.270 nan 0.000 0.456 119 H N 0.110 119.113 119.070 -0.112 0.000 2.429 119 H HA 0.186 4.743 4.556 0.001 0.000 0.237 119 H C -1.886 173.421 175.328 -0.034 0.000 1.378 119 H CA -1.903 54.110 56.048 -0.058 0.000 1.170 119 H CB 0.910 30.642 29.762 -0.048 0.000 1.671 119 H HN 0.098 nan 8.280 nan 0.000 0.541 120 P HA -0.102 nan 4.420 nan 0.000 0.219 120 P C 1.527 178.826 177.300 -0.001 0.000 1.146 120 P CA 1.155 64.197 63.100 -0.097 0.000 0.808 120 P CB 0.165 31.787 31.700 -0.131 0.000 0.779 121 G N -1.278 107.549 108.800 0.045 0.000 3.126 121 G HA2 -0.010 3.950 3.960 0.001 0.000 0.224 121 G HA3 -0.010 3.950 3.960 0.001 0.000 0.224 121 G C 0.242 175.200 174.900 0.097 0.000 1.142 121 G CA 0.131 45.264 45.100 0.056 0.000 0.759 121 G HN 0.179 nan 8.290 nan 0.000 0.550 122 D N -0.950 119.542 120.400 0.154 0.000 2.940 122 D HA 0.212 4.853 4.640 0.001 0.000 0.366 122 D C -1.204 175.276 176.300 0.299 0.000 1.446 122 D CA -0.665 53.449 54.000 0.190 0.000 0.780 122 D CB -0.070 40.840 40.800 0.182 0.000 1.206 122 D HN -0.014 nan 8.370 nan 0.000 0.454 123 F N 0.253 120.259 119.950 0.093 0.000 2.946 123 F HA 0.540 5.068 4.527 0.001 0.000 0.375 123 F C 0.232 176.102 175.800 0.117 0.000 1.320 123 F CA -0.621 57.447 58.000 0.113 0.000 1.181 123 F CB 0.427 39.511 39.000 0.140 0.000 2.051 123 F HN -0.010 nan 8.300 nan 0.000 0.622 124 G N 0.899 109.656 108.800 -0.072 0.000 2.525 124 G HA2 0.441 4.401 3.960 0.001 0.000 0.287 124 G HA3 0.441 4.401 3.960 0.001 0.000 0.287 124 G C 0.928 175.692 174.900 -0.227 0.000 1.350 124 G CA -0.125 44.918 45.100 -0.095 0.000 1.039 124 G HN 0.633 nan 8.290 nan 0.000 0.513 125 A N -0.665 122.072 122.820 -0.139 0.000 1.902 125 A HA -0.059 4.261 4.320 0.001 0.000 0.217 125 A C 1.982 179.466 177.584 -0.168 0.000 1.181 125 A CA 2.233 54.181 52.037 -0.150 0.000 0.623 125 A CB -0.484 18.466 19.000 -0.083 0.000 0.818 125 A HN 0.517 nan 8.150 nan 0.000 0.443 126 D N 0.051 120.374 120.400 -0.128 0.000 2.117 126 D HA -0.035 4.606 4.640 0.001 0.000 0.198 126 D C 2.254 178.471 176.300 -0.137 0.000 0.982 126 D CA 1.489 55.423 54.000 -0.109 0.000 0.828 126 D CB -0.457 40.300 40.800 -0.072 0.000 0.967 126 D HN 0.421 nan 8.370 nan 0.000 0.464 127 A N 0.832 123.547 122.820 -0.175 0.000 1.902 127 A HA -0.235 4.086 4.320 0.001 0.000 0.217 127 A C 2.151 179.548 177.584 -0.312 0.000 1.181 127 A CA 1.794 53.732 52.037 -0.165 0.000 0.623 127 A CB -0.711 18.234 19.000 -0.092 0.000 0.818 127 A HN 0.247 nan 8.150 nan 0.000 0.443 128 Q N -0.631 118.764 119.800 -0.675 0.000 2.119 128 Q HA -0.089 4.252 4.340 0.001 0.000 0.201 128 Q C 2.023 177.922 176.000 -0.169 0.000 0.972 128 Q CA 1.522 56.978 55.803 -0.579 0.000 0.847 128 Q CB -0.513 27.856 28.738 -0.615 0.000 0.903 128 Q HN 0.575 nan 8.270 nan 0.000 0.433 129 G N 0.297 109.003 108.800 -0.155 0.000 2.418 129 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 129 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 129 G C 1.433 176.284 174.900 -0.082 0.000 1.158 129 G CA 0.861 45.906 45.100 -0.092 0.000 0.771 129 G HN 0.493 nan 8.290 nan 0.000 0.545 130 A N 0.134 122.899 122.820 -0.091 0.000 1.898 130 A HA 0.062 4.383 4.320 0.001 0.000 0.216 130 A C 2.310 179.847 177.584 -0.077 0.000 1.181 130 A CA 2.156 54.126 52.037 -0.111 0.000 0.620 130 A CB -0.355 18.588 19.000 -0.094 0.000 0.819 130 A HN 0.379 nan 8.150 nan 0.000 0.442 131 M N 0.638 120.257 119.600 0.032 0.000 2.086 131 M HA -0.150 4.331 4.480 0.001 0.000 0.261 131 M C 1.735 178.078 176.300 0.073 0.000 1.067 131 M CA 2.245 57.613 55.300 0.113 0.000 1.116 131 M CB -0.828 31.954 32.600 0.304 0.000 1.348 131 M HN 0.512 nan 8.290 nan 0.000 0.407 132 N N -0.052 118.684 118.700 0.060 0.000 2.069 132 N HA -0.188 4.552 4.740 0.001 0.000 0.191 132 N C 1.560 177.074 175.510 0.007 0.000 1.031 132 N CA 1.843 54.922 53.050 0.047 0.000 0.852 132 N CB -0.120 38.386 38.487 0.032 0.000 1.018 132 N HN 0.426 nan 8.380 nan 0.000 0.423 133 K N -0.301 120.068 120.400 -0.051 0.000 2.032 133 K HA -0.111 4.209 4.320 0.001 0.000 0.209 133 K C 2.022 178.568 176.600 -0.090 0.000 1.048 133 K CA 1.378 57.609 56.287 -0.092 0.000 0.927 133 K CB -0.337 32.059 32.500 -0.173 0.000 0.712 133 K HN 0.312 nan 8.250 nan 0.000 0.441 134 A N 1.301 124.041 122.820 -0.132 0.000 1.902 134 A HA -0.135 4.186 4.320 0.001 0.000 0.217 134 A C 2.112 179.757 177.584 0.101 0.000 1.181 134 A CA 1.290 53.286 52.037 -0.069 0.000 0.623 134 A CB -0.575 18.384 19.000 -0.068 0.000 0.818 134 A HN 0.177 nan 8.150 nan 0.000 0.443 135 L N -0.916 120.362 121.223 0.092 0.000 2.109 135 L HA -0.147 4.194 4.340 0.001 0.000 0.207 135 L C 2.539 179.519 176.870 0.183 0.000 1.086 135 L CA 1.247 56.186 54.840 0.164 0.000 0.760 135 L CB -0.586 41.553 42.059 0.133 0.000 0.910 135 L HN 0.456 nan 8.230 nan 0.000 0.437 136 E N 0.187 120.445 120.200 0.096 0.000 2.077 136 E HA -0.261 4.089 4.350 0.001 0.000 0.193 136 E C 2.126 178.758 176.600 0.054 0.000 0.989 136 E CA 1.179 57.612 56.400 0.055 0.000 0.800 136 E CB -0.131 29.581 29.700 0.021 0.000 0.746 136 E HN 0.261 nan 8.360 nan 0.000 0.452 137 L N 0.699 121.976 121.223 0.090 0.000 2.017 137 L HA -0.160 4.180 4.340 0.001 0.000 0.208 137 L C 2.159 179.128 176.870 0.164 0.000 1.073 137 L CA 1.526 56.443 54.840 0.129 0.000 0.745 137 L CB -0.619 41.548 42.059 0.180 0.000 0.894 137 L HN 0.085 nan 8.230 nan 0.000 0.432 138 F N 0.671 120.644 119.950 0.039 0.000 2.091 138 F HA -0.251 4.277 4.527 0.001 0.000 0.299 138 F C 2.512 178.237 175.800 -0.126 0.000 1.103 138 F CA 1.969 59.908 58.000 -0.102 0.000 1.228 138 F CB -0.403 38.534 39.000 -0.105 0.000 0.984 138 F HN 0.035 nan 8.300 nan 0.000 0.477 139 R N 0.344 120.669 120.500 -0.292 0.000 2.092 139 R HA -0.151 4.190 4.340 0.001 0.000 0.231 139 R C 2.401 178.507 176.300 -0.324 0.000 1.119 139 R CA 1.465 57.307 56.100 -0.431 0.000 0.970 139 R CB -0.513 29.680 30.300 -0.178 0.000 0.864 139 R HN 0.354 nan 8.270 nan 0.000 0.440 140 K N 1.076 121.374 120.400 -0.171 0.000 2.032 140 K HA -0.189 4.132 4.320 0.001 0.000 0.209 140 K C 1.142 177.657 176.600 -0.143 0.000 1.048 140 K CA 2.057 58.272 56.287 -0.121 0.000 0.927 140 K CB 0.021 32.492 32.500 -0.047 0.000 0.712 140 K HN 0.003 nan 8.250 nan 0.000 0.441 141 D N 0.758 121.078 120.400 -0.133 0.000 2.149 141 D HA -0.093 4.547 4.640 0.001 0.000 0.201 141 D C 1.979 178.146 176.300 -0.222 0.000 0.972 141 D CA 0.690 54.631 54.000 -0.098 0.000 0.835 141 D CB -0.017 40.819 40.800 0.059 0.000 0.966 141 D HN 0.213 nan 8.370 nan 0.000 0.476 142 I N 1.189 121.496 120.570 -0.438 0.000 2.226 142 I HA -0.213 3.957 4.170 0.001 0.000 0.245 142 I C 2.363 178.140 176.117 -0.567 0.000 1.100 142 I CA 0.763 61.718 61.300 -0.574 0.000 1.374 142 I CB -0.847 36.599 38.000 -0.923 0.000 1.057 142 I HN -0.095 nan 8.210 nan 0.000 0.413 143 A N 0.861 123.399 122.820 -0.470 0.000 1.933 143 A HA -0.144 4.176 4.320 0.001 0.000 0.218 143 A C 2.562 180.082 177.584 -0.107 0.000 1.175 143 A CA 1.924 53.783 52.037 -0.296 0.000 0.628 143 A CB -0.670 18.212 19.000 -0.197 0.000 0.814 143 A HN 0.436 nan 8.150 nan 0.000 0.444 144 A N -0.443 122.316 122.820 -0.101 0.000 1.930 144 A HA -0.115 4.206 4.320 0.001 0.000 0.217 144 A C 2.066 179.654 177.584 0.007 0.000 1.175 144 A CA 1.764 53.781 52.037 -0.033 0.000 0.627 144 A CB -0.295 18.687 19.000 -0.031 0.000 0.815 144 A HN 0.334 nan 8.150 nan 0.000 0.443 145 K N -0.816 119.580 120.400 -0.006 0.000 2.057 145 K HA -0.087 4.233 4.320 0.001 0.000 0.206 145 K C 1.794 178.502 176.600 0.181 0.000 1.050 145 K CA 1.103 57.425 56.287 0.058 0.000 0.935 145 K CB -0.802 31.718 32.500 0.034 0.000 0.715 145 K HN 0.557 nan 8.250 nan 0.000 0.439 146 Y N 1.845 122.156 120.300 0.018 0.000 2.114 146 Y HA -0.230 4.321 4.550 0.001 0.000 0.282 146 Y C 2.476 178.411 175.900 0.058 0.000 1.165 146 Y CA 1.147 59.296 58.100 0.081 0.000 1.148 146 Y CB -0.660 37.855 38.460 0.091 0.000 0.972 146 Y HN 0.140 nan 8.280 nan 0.000 0.504 147 K N 0.545 121.053 120.400 0.181 0.000 2.057 147 K HA -0.206 4.115 4.320 0.001 0.000 0.207 147 K C 1.842 178.482 176.600 0.066 0.000 1.049 147 K CA 1.852 58.189 56.287 0.083 0.000 0.931 147 K CB -0.157 32.367 32.500 0.040 0.000 0.714 147 K HN 0.350 nan 8.250 nan 0.000 0.440 148 E N 0.442 120.682 120.200 0.067 0.000 2.160 148 E HA -0.175 4.176 4.350 0.001 0.000 0.195 148 E C 1.851 178.481 176.600 0.051 0.000 0.991 148 E CA 1.121 57.550 56.400 0.049 0.000 0.810 148 E CB -0.019 29.708 29.700 0.044 0.000 0.742 148 E HN 0.342 nan 8.360 nan 0.000 0.466 149 L N -0.862 120.405 121.223 0.073 0.000 2.492 149 L HA 0.112 4.453 4.340 0.001 0.000 0.223 149 L C 1.440 178.335 176.870 0.041 0.000 1.132 149 L CA 0.463 55.335 54.840 0.054 0.000 0.850 149 L CB 0.194 42.294 42.059 0.067 0.000 0.966 149 L HN 0.331 nan 8.230 nan 0.000 0.454 150 G N -1.022 107.812 108.800 0.056 0.000 2.159 150 G HA2 -0.332 3.628 3.960 0.001 0.000 0.227 150 G HA3 -0.332 3.628 3.960 0.001 0.000 0.227 150 G C -0.129 174.819 174.900 0.080 0.000 0.986 150 G CA -0.377 44.750 45.100 0.046 0.000 0.651 150 G HN 0.205 nan 8.290 nan 0.000 0.523 151 Y N 1.590 121.837 120.300 -0.088 0.000 2.328 151 Y HA 0.603 5.153 4.550 0.001 0.000 0.337 151 Y C 1.355 177.196 175.900 -0.098 0.000 1.008 151 Y CA -0.494 57.513 58.100 -0.155 0.000 1.129 151 Y CB 1.227 39.484 38.460 -0.339 0.000 1.185 151 Y HN 0.155 nan 8.280 nan 0.000 0.476 152 Q N 4.202 123.754 119.800 -0.414 0.000 2.124 152 Q HA 0.082 4.423 4.340 0.001 0.000 0.202 152 Q C 0.955 176.605 176.000 -0.582 0.000 0.977 152 Q CA 1.135 56.701 55.803 -0.394 0.000 0.850 152 Q CB -0.172 28.400 28.738 -0.276 0.000 0.901 152 Q HN 1.141 nan 8.270 nan 0.000 0.429 153 G N 0.000 108.029 108.800 -1.285 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 153 G CA 0.000 44.509 45.100 -0.985 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925