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 3lf6_1_B DATA FIRST_RESID 4 DATA SEQUENCE HHHNAMQGIH FRRHYVRHLP KEVSQNDIIK ALASPLINDG MVVSDFADHV DATA SEQUENCE ITREQNFPTG LPVEPVGVAI PHTDSKYVRQ NAISVGILAE PVNFEDAGGE DATA SEQUENCE PDPVPVRVVF MLALGNWFDI TNVLWWIMDV IQDEDFMQQL LVMNDDEIYQ DATA SEQUENCE SIYTRIS 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.235 175.328 -0.155 0.000 0.993 4 H CA 0.000 55.982 56.048 -0.110 0.000 1.023 4 H CB 0.000 29.689 29.762 -0.122 0.000 1.292 5 H N 1.022 120.098 119.070 0.010 0.000 2.761 5 H HA 0.177 4.710 4.556 -0.038 0.000 0.284 5 H C -0.126 175.229 175.328 0.045 0.000 1.105 5 H CA -0.290 55.776 56.048 0.030 0.000 1.352 5 H CB 0.112 29.885 29.762 0.018 0.000 1.423 5 H HN 0.804 nan 8.280 nan 0.000 0.464 6 H N 3.715 122.830 119.070 0.075 0.000 3.034 6 H HA -0.048 4.485 4.556 -0.037 0.000 0.324 6 H C 0.092 175.453 175.328 0.054 0.000 1.015 6 H CA 0.385 56.462 56.048 0.049 0.000 1.429 6 H CB 0.417 30.201 29.762 0.037 0.000 1.429 6 H HN 0.554 nan 8.280 nan 0.000 0.585 7 N N 3.459 122.242 118.700 0.139 0.000 2.629 7 N HA 0.134 4.851 4.740 -0.037 0.000 0.277 7 N C -0.061 175.470 175.510 0.036 0.000 1.188 7 N CA 0.116 53.236 53.050 0.117 0.000 0.835 7 N CB 0.823 39.331 38.487 0.034 0.000 1.420 7 N HN 0.657 nan 8.380 nan 0.000 0.542 8 A N 3.625 126.514 122.820 0.115 0.000 1.972 8 A HA -0.121 4.177 4.320 -0.037 0.000 0.219 8 A C 1.875 179.392 177.584 -0.110 0.000 1.169 8 A CA 1.105 53.162 52.037 0.034 0.000 0.635 8 A CB -0.311 18.732 19.000 0.070 0.000 0.810 8 A HN 0.636 nan 8.150 nan 0.000 0.446 9 M N -0.737 118.761 119.600 -0.170 0.000 2.213 9 M HA -0.179 4.279 4.480 -0.037 0.000 0.263 9 M C 2.712 178.836 176.300 -0.293 0.000 1.062 9 M CA 1.831 56.926 55.300 -0.340 0.000 1.105 9 M CB -1.758 30.544 32.600 -0.496 0.000 1.385 9 M HN 0.695 nan 8.290 nan 0.000 0.417 10 Q N -0.079 119.598 119.800 -0.204 0.000 2.135 10 Q HA -0.033 4.284 4.340 -0.037 0.000 0.204 10 Q C 2.262 178.144 176.000 -0.198 0.000 0.981 10 Q CA 1.936 57.629 55.803 -0.184 0.000 0.856 10 Q CB -1.588 27.070 28.738 -0.134 0.000 0.902 10 Q HN 0.690 nan 8.270 nan 0.000 0.425 11 G N -0.835 107.841 108.800 -0.206 0.000 2.744 11 G HA2 0.331 4.268 3.960 -0.037 0.000 0.211 11 G HA3 0.331 4.268 3.960 -0.037 0.000 0.211 11 G C 0.727 175.414 174.900 -0.354 0.000 1.146 11 G CA 0.092 45.045 45.100 -0.244 0.000 0.787 11 G HN 0.572 nan 8.290 nan 0.000 0.534 12 I N 1.836 122.245 120.570 -0.268 0.000 2.710 12 I HA 0.048 4.195 4.170 -0.037 0.000 0.286 12 I C -0.061 175.946 176.117 -0.182 0.000 1.181 12 I CA -0.470 60.704 61.300 -0.210 0.000 1.430 12 I CB 0.518 38.420 38.000 -0.163 0.000 1.367 12 I HN 0.138 nan 8.210 nan 0.000 0.577 13 H N 8.169 127.309 119.070 0.115 0.000 2.782 13 H HA 0.136 4.669 4.556 -0.039 0.000 0.285 13 H C -1.004 174.553 175.328 0.381 0.000 1.093 13 H CA -0.164 56.004 56.048 0.199 0.000 1.410 13 H CB 0.468 30.342 29.762 0.187 0.000 1.439 13 H HN 0.407 nan 8.280 nan 0.000 0.469 14 F N 4.910 125.011 119.950 0.253 0.000 2.434 14 F HA 0.337 4.841 4.527 -0.037 0.000 0.367 14 F C -0.207 175.759 175.800 0.277 0.000 1.093 14 F CA -0.817 57.374 58.000 0.318 0.000 1.085 14 F CB 0.336 39.498 39.000 0.271 0.000 1.322 14 F HN 0.321 nan 8.300 nan 0.000 0.452 15 R N 3.440 123.565 120.500 -0.626 0.000 2.674 15 R HA 0.436 4.754 4.340 -0.037 0.000 0.266 15 R C 1.366 176.892 176.300 -1.290 0.000 1.016 15 R CA -0.918 54.632 56.100 -0.916 0.000 1.062 15 R CB 1.230 30.752 30.300 -1.296 0.000 1.142 15 R HN 0.661 nan 8.270 nan 0.000 0.517 16 R N 0.911 120.597 120.500 -1.356 0.000 2.081 16 R HA -0.139 4.179 4.340 -0.037 0.000 0.235 16 R C 1.686 177.585 176.300 -0.667 0.000 1.131 16 R CA 1.687 56.905 56.100 -1.469 0.000 0.960 16 R CB -0.138 29.578 30.300 -0.974 0.000 0.856 16 R HN 0.698 nan 8.270 nan 0.000 0.436 17 H N -1.781 116.992 119.070 -0.494 0.000 2.553 17 H HA -0.056 4.479 4.556 -0.036 0.000 0.269 17 H C 0.001 175.360 175.328 0.051 0.000 1.011 17 H CA 0.321 56.254 56.048 -0.193 0.000 1.150 17 H CB -0.042 29.644 29.762 -0.127 0.000 1.339 17 H HN 0.229 nan 8.280 nan 0.000 0.604 18 Y N 1.059 121.086 120.300 -0.456 0.000 2.645 18 Y HA 0.378 4.909 4.550 -0.032 0.000 0.307 18 Y C 0.304 176.186 175.900 -0.029 0.000 1.151 18 Y CA -1.032 56.941 58.100 -0.212 0.000 1.291 18 Y CB -0.062 38.298 38.460 -0.166 0.000 1.135 18 Y HN -0.024 nan 8.280 nan 0.000 0.523 19 V N 2.399 122.359 119.914 0.077 0.000 2.588 19 V HA 0.628 4.726 4.120 -0.037 0.000 0.304 19 V C -0.396 175.757 176.094 0.097 0.000 1.042 19 V CA -1.066 61.317 62.300 0.139 0.000 0.877 19 V CB 2.510 34.443 31.823 0.183 0.000 0.996 19 V HN 0.354 nan 8.190 nan 0.000 0.425 20 R N 2.057 122.605 120.500 0.081 0.000 2.680 20 R HA 0.664 4.981 4.340 -0.037 0.000 0.269 20 R C -1.480 174.845 176.300 0.042 0.000 1.026 20 R CA -1.030 55.129 56.100 0.098 0.000 0.889 20 R CB 1.464 31.819 30.300 0.092 0.000 1.241 20 R HN 0.642 nan 8.270 nan 0.000 0.463 21 H N 0.700 119.789 119.070 0.031 0.000 2.505 21 H HA 0.509 5.044 4.556 -0.035 0.000 0.351 21 H C -0.321 175.023 175.328 0.027 0.000 1.151 21 H CA -0.034 56.028 56.048 0.023 0.000 1.339 21 H CB 1.098 30.871 29.762 0.018 0.000 1.483 21 H HN 0.288 nan 8.280 nan 0.000 0.558 22 L N 3.363 124.663 121.223 0.127 0.000 2.354 22 L HA 0.441 4.759 4.340 -0.037 0.000 0.269 22 L C -2.132 174.789 176.870 0.085 0.000 1.005 22 L CA -2.127 52.766 54.840 0.089 0.000 0.819 22 L CB 2.170 44.268 42.059 0.064 0.000 1.311 22 L HN 0.526 nan 8.230 nan 0.000 0.423 23 P HA 0.109 nan 4.420 nan 0.000 0.274 23 P C -0.190 177.138 177.300 0.047 0.000 1.246 23 P CA -0.614 62.517 63.100 0.051 0.000 0.795 23 P CB 0.741 32.464 31.700 0.038 0.000 1.006 24 K N -0.147 120.276 120.400 0.040 0.000 2.211 24 K HA -0.170 4.127 4.320 -0.037 0.000 0.204 24 K C 1.647 178.266 176.600 0.031 0.000 1.047 24 K CA 1.930 58.238 56.287 0.036 0.000 0.935 24 K CB -0.925 31.592 32.500 0.029 0.000 0.728 24 K HN 0.389 nan 8.250 nan 0.000 0.452 25 E N 1.865 122.081 120.200 0.027 0.000 2.482 25 E HA 0.069 4.396 4.350 -0.037 0.000 0.196 25 E C 0.869 177.482 176.600 0.020 0.000 1.047 25 E CA 0.649 57.061 56.400 0.020 0.000 0.869 25 E CB -0.758 28.951 29.700 0.016 0.000 0.836 25 E HN 0.423 nan 8.360 nan 0.000 0.520 26 V N 0.076 120.008 119.914 0.029 0.000 2.715 26 V HA 0.508 4.605 4.120 -0.037 0.000 0.299 26 V C 0.570 176.677 176.094 0.021 0.000 1.054 26 V CA -0.485 61.833 62.300 0.029 0.000 1.077 26 V CB 0.952 32.802 31.823 0.045 0.000 0.972 26 V HN 0.426 nan 8.190 nan 0.000 0.484 27 S N 2.765 118.468 115.700 0.005 0.000 2.693 27 S HA 0.274 4.721 4.470 -0.037 0.000 0.276 27 S C 0.974 175.553 174.600 -0.036 0.000 1.192 27 S CA 0.266 58.452 58.200 -0.023 0.000 0.994 27 S CB 1.389 64.568 63.200 -0.036 0.000 1.012 27 S HN 0.959 nan 8.310 nan 0.000 0.550 28 Q N 0.741 120.467 119.800 -0.124 0.000 2.112 28 Q HA -0.239 4.079 4.340 -0.037 0.000 0.206 28 Q C 1.291 177.232 176.000 -0.098 0.000 0.987 28 Q CA 2.200 57.858 55.803 -0.241 0.000 0.858 28 Q CB -0.324 28.105 28.738 -0.515 0.000 0.905 28 Q HN 0.779 nan 8.270 nan 0.000 0.420 29 N N 0.563 119.216 118.700 -0.079 0.000 2.270 29 N HA -0.101 4.616 4.740 -0.037 0.000 0.181 29 N C 1.086 176.594 175.510 -0.002 0.000 1.016 29 N CA 1.253 54.279 53.050 -0.039 0.000 0.870 29 N CB -0.182 38.276 38.487 -0.049 0.000 0.979 29 N HN 0.326 nan 8.380 nan 0.000 0.431 30 D N 0.860 121.262 120.400 0.003 0.000 2.117 30 D HA -0.053 4.564 4.640 -0.037 0.000 0.197 30 D C 2.076 178.405 176.300 0.047 0.000 0.987 30 D CA 0.524 54.537 54.000 0.022 0.000 0.829 30 D CB -0.166 40.646 40.800 0.021 0.000 0.961 30 D HN 0.274 nan 8.370 nan 0.000 0.460 31 I N 0.891 121.502 120.570 0.069 0.000 2.127 31 I HA -0.260 3.888 4.170 -0.037 0.000 0.241 31 I C 2.501 178.688 176.117 0.117 0.000 1.075 31 I CA 0.891 62.257 61.300 0.111 0.000 1.334 31 I CB -0.188 37.927 38.000 0.191 0.000 1.040 31 I HN -0.063 nan 8.210 nan 0.000 0.405 32 I N 0.515 121.157 120.570 0.120 0.000 2.208 32 I HA -0.317 3.831 4.170 -0.037 0.000 0.245 32 I C 2.495 178.666 176.117 0.090 0.000 1.097 32 I CA 1.564 62.932 61.300 0.114 0.000 1.363 32 I CB -0.302 37.746 38.000 0.080 0.000 1.051 32 I HN 0.191 nan 8.210 nan 0.000 0.413 33 K N 0.685 121.121 120.400 0.061 0.000 2.025 33 K HA -0.094 4.204 4.320 -0.037 0.000 0.207 33 K C 2.302 178.941 176.600 0.065 0.000 1.049 33 K CA 1.399 57.718 56.287 0.055 0.000 0.933 33 K CB -0.335 32.183 32.500 0.030 0.000 0.714 33 K HN 0.269 nan 8.250 nan 0.000 0.438 34 A N 1.603 124.460 122.820 0.062 0.000 1.948 34 A HA -0.171 4.127 4.320 -0.037 0.000 0.220 34 A C 2.090 179.717 177.584 0.071 0.000 1.177 34 A CA 1.480 53.555 52.037 0.063 0.000 0.636 34 A CB -0.700 18.337 19.000 0.061 0.000 0.815 34 A HN 0.183 nan 8.150 nan 0.000 0.449 35 L N -1.505 119.767 121.223 0.082 0.000 2.270 35 L HA -0.032 4.286 4.340 -0.037 0.000 0.210 35 L C 2.920 179.833 176.870 0.072 0.000 1.104 35 L CA 0.766 55.654 54.840 0.080 0.000 0.804 35 L CB -0.499 41.617 42.059 0.094 0.000 0.937 35 L HN 0.440 nan 8.230 nan 0.000 0.450 36 A N -0.714 122.174 122.820 0.113 0.000 2.014 36 A HA -0.153 4.145 4.320 -0.037 0.000 0.218 36 A C 2.517 180.135 177.584 0.056 0.000 1.163 36 A CA 1.510 53.633 52.037 0.143 0.000 0.652 36 A CB -0.374 18.785 19.000 0.267 0.000 0.808 36 A HN 0.307 nan 8.150 nan 0.000 0.449 37 S N 0.357 116.093 115.700 0.059 0.000 2.359 37 S HA -0.124 4.323 4.470 -0.037 0.000 0.222 37 S C 0.072 174.702 174.600 0.051 0.000 1.038 37 S CA 1.876 60.108 58.200 0.053 0.000 1.051 37 S CB -0.796 62.439 63.200 0.058 0.000 0.944 37 S HN 0.508 nan 8.310 nan 0.000 0.433 38 P HA -0.065 nan 4.420 nan 0.000 0.217 38 P C 1.575 178.922 177.300 0.078 0.000 1.150 38 P CA 1.078 64.278 63.100 0.167 0.000 0.832 38 P CB -0.289 31.577 31.700 0.277 0.000 0.787 39 L N -1.012 120.112 121.223 -0.164 0.000 2.046 39 L HA -0.145 4.173 4.340 -0.037 0.000 0.208 39 L C 2.854 179.647 176.870 -0.128 0.000 1.077 39 L CA 1.380 56.062 54.840 -0.263 0.000 0.747 39 L CB -0.978 40.832 42.059 -0.415 0.000 0.896 39 L HN -0.135 nan 8.230 nan 0.000 0.432 40 I N 0.147 120.672 120.570 -0.073 0.000 2.179 40 I HA -0.281 3.867 4.170 -0.037 0.000 0.242 40 I C 2.231 178.353 176.117 0.008 0.000 1.088 40 I CA 1.188 62.475 61.300 -0.022 0.000 1.357 40 I CB -0.454 37.560 38.000 0.024 0.000 1.051 40 I HN 0.321 nan 8.210 nan 0.000 0.409 41 N N 0.732 119.452 118.700 0.033 0.000 2.205 41 N HA -0.189 4.528 4.740 -0.037 0.000 0.186 41 N C 1.199 176.741 175.510 0.053 0.000 1.015 41 N CA 1.331 54.408 53.050 0.046 0.000 0.862 41 N CB -0.414 38.111 38.487 0.063 0.000 0.986 41 N HN 0.324 nan 8.380 nan 0.000 0.429 42 D N -0.841 119.608 120.400 0.082 0.000 2.340 42 D HA 0.158 4.776 4.640 -0.037 0.000 0.220 42 D C 1.010 177.326 176.300 0.026 0.000 1.039 42 D CA 0.353 54.407 54.000 0.090 0.000 0.866 42 D CB -0.146 40.779 40.800 0.209 0.000 0.913 42 D HN 0.308 nan 8.370 nan 0.000 0.523 43 G N 1.137 109.939 108.800 0.003 0.000 2.153 43 G HA2 -0.323 3.615 3.960 -0.037 0.000 0.252 43 G HA3 -0.323 3.615 3.960 -0.037 0.000 0.252 43 G C 1.144 176.020 174.900 -0.039 0.000 0.994 43 G CA 0.657 45.749 45.100 -0.014 0.000 0.698 43 G HN 0.175 nan 8.290 nan 0.000 0.521 44 M N -0.574 118.984 119.600 -0.069 0.000 2.419 44 M HA 0.235 4.692 4.480 -0.037 0.000 0.264 44 M C 1.384 177.588 176.300 -0.161 0.000 1.082 44 M CA 1.565 56.802 55.300 -0.105 0.000 1.119 44 M CB -1.145 31.377 32.600 -0.129 0.000 1.398 44 M HN 0.865 nan 8.290 nan 0.000 0.453 45 V N -2.591 117.208 119.914 -0.191 0.000 3.160 45 V HA 0.736 4.833 4.120 -0.037 0.000 0.310 45 V C 0.200 176.284 176.094 -0.017 0.000 1.181 45 V CA -1.792 60.380 62.300 -0.214 0.000 1.047 45 V CB 1.450 32.832 31.823 -0.734 0.000 1.068 45 V HN 0.023 nan 8.190 nan 0.000 0.441 46 V N 0.308 120.302 119.914 0.133 0.000 3.237 46 V HA 0.325 4.423 4.120 -0.037 0.000 0.305 46 V C 1.767 177.955 176.094 0.157 0.000 1.096 46 V CA 0.808 63.213 62.300 0.175 0.000 1.130 46 V CB 0.666 32.659 31.823 0.283 0.000 1.048 46 V HN 1.636 nan 8.190 nan 0.000 0.484 47 S N 0.908 116.676 115.700 0.113 0.000 2.399 47 S HA -0.168 4.280 4.470 -0.037 0.000 0.231 47 S C 0.974 175.617 174.600 0.072 0.000 1.022 47 S CA 0.986 59.233 58.200 0.079 0.000 0.983 47 S CB -0.706 62.526 63.200 0.053 0.000 0.803 47 S HN 1.061 nan 8.310 nan 0.000 0.480 48 D N 0.075 120.514 120.400 0.065 0.000 2.561 48 D HA 0.131 4.749 4.640 -0.037 0.000 0.232 48 D C 0.779 177.017 176.300 -0.102 0.000 1.198 48 D CA -0.698 53.265 54.000 -0.062 0.000 0.826 48 D CB -0.740 39.967 40.800 -0.156 0.000 0.992 48 D HN 0.352 nan 8.370 nan 0.000 0.490 49 F N 2.077 121.991 119.950 -0.059 0.000 2.134 49 F HA -0.090 4.423 4.527 -0.023 0.000 0.299 49 F C 2.281 178.040 175.800 -0.068 0.000 1.097 49 F CA 1.588 59.578 58.000 -0.017 0.000 1.264 49 F CB -0.155 38.863 39.000 0.031 0.000 1.001 49 F HN 0.128 nan 8.300 nan 0.000 0.479 50 A N 0.261 123.070 122.820 -0.018 0.000 1.883 50 A HA -0.232 4.066 4.320 -0.037 0.000 0.217 50 A C 1.935 179.387 177.584 -0.220 0.000 1.186 50 A CA 2.093 54.069 52.037 -0.102 0.000 0.624 50 A CB -1.146 17.854 19.000 0.001 0.000 0.822 50 A HN 0.457 nan 8.150 nan 0.000 0.444 51 D N -0.547 119.684 120.400 -0.282 0.000 2.116 51 D HA -0.171 4.447 4.640 -0.037 0.000 0.193 51 D C 1.763 177.843 176.300 -0.366 0.000 0.998 51 D CA 1.662 55.458 54.000 -0.339 0.000 0.836 51 D CB -0.582 39.942 40.800 -0.461 0.000 0.951 51 D HN 0.612 nan 8.370 nan 0.000 0.449 52 H N -0.086 118.787 119.070 -0.328 0.000 2.389 52 H HA 0.008 4.537 4.556 -0.045 0.000 0.299 52 H C 2.418 177.570 175.328 -0.294 0.000 1.081 52 H CA 0.580 56.402 56.048 -0.377 0.000 1.345 52 H CB -0.522 28.802 29.762 -0.730 0.000 1.393 52 H HN 0.056 nan 8.280 nan 0.000 0.520 53 V N 1.337 121.069 119.914 -0.303 0.000 2.343 53 V HA -0.211 3.887 4.120 -0.037 0.000 0.247 53 V C 2.711 178.755 176.094 -0.083 0.000 1.051 53 V CA 1.420 63.584 62.300 -0.227 0.000 1.036 53 V CB -0.552 31.088 31.823 -0.306 0.000 0.654 53 V HN 0.258 nan 8.190 nan 0.000 0.451 54 I N -0.066 120.449 120.570 -0.093 0.000 2.163 54 I HA -0.263 3.885 4.170 -0.037 0.000 0.243 54 I C 2.579 178.679 176.117 -0.027 0.000 1.085 54 I CA 1.941 63.209 61.300 -0.053 0.000 1.347 54 I CB -0.635 37.322 38.000 -0.072 0.000 1.044 54 I HN 0.312 nan 8.210 nan 0.000 0.408 55 T N 0.437 114.976 114.554 -0.025 0.000 2.720 55 T HA -0.212 4.116 4.350 -0.037 0.000 0.268 55 T C 2.104 176.848 174.700 0.074 0.000 1.037 55 T CA 1.197 63.311 62.100 0.023 0.000 1.144 55 T CB -0.268 68.629 68.868 0.048 0.000 0.864 55 T HN 0.254 nan 8.240 nan 0.000 0.444 56 R N 1.217 121.769 120.500 0.086 0.000 2.083 56 R HA -0.131 4.187 4.340 -0.037 0.000 0.237 56 R C 2.271 178.671 176.300 0.167 0.000 1.137 56 R CA 1.940 58.134 56.100 0.157 0.000 0.951 56 R CB -0.616 29.734 30.300 0.084 0.000 0.851 56 R HN 0.298 nan 8.270 nan 0.000 0.434 57 E N 0.651 120.907 120.200 0.094 0.000 2.171 57 E HA -0.186 4.141 4.350 -0.037 0.000 0.197 57 E C 2.101 178.731 176.600 0.051 0.000 0.997 57 E CA 1.885 58.340 56.400 0.092 0.000 0.810 57 E CB -0.124 29.616 29.700 0.067 0.000 0.738 57 E HN 0.294 nan 8.360 nan 0.000 0.467 58 Q N -0.373 119.440 119.800 0.022 0.000 2.084 58 Q HA -0.046 4.271 4.340 -0.037 0.000 0.202 58 Q C 1.692 177.656 176.000 -0.060 0.000 0.978 58 Q CA 1.628 57.418 55.803 -0.021 0.000 0.844 58 Q CB -0.488 28.237 28.738 -0.021 0.000 0.898 58 Q HN 0.552 nan 8.270 nan 0.000 0.426 59 N N -1.769 116.882 118.700 -0.081 0.000 2.348 59 N HA 0.134 4.852 4.740 -0.037 0.000 0.183 59 N C -0.423 174.727 175.510 -0.601 0.000 1.094 59 N CA 0.275 53.126 53.050 -0.332 0.000 0.885 59 N CB 0.723 38.981 38.487 -0.383 0.000 1.065 59 N HN 0.333 nan 8.380 nan 0.000 0.472 60 F N 2.424 122.384 119.950 0.015 0.000 2.622 60 F HA 0.389 4.852 4.527 -0.107 0.000 0.338 60 F C -2.258 173.563 175.800 0.035 0.000 1.334 60 F CA -2.096 55.916 58.000 0.020 0.000 1.179 60 F CB 1.354 40.358 39.000 0.008 0.000 1.471 60 F HN -0.214 nan 8.300 nan 0.000 0.576 61 P HA 0.065 nan 4.420 nan 0.000 0.270 61 P C 0.543 177.957 177.300 0.190 0.000 1.223 61 P CA 0.137 63.334 63.100 0.162 0.000 0.785 61 P CB 1.099 32.873 31.700 0.123 0.000 0.923 62 T N -2.816 111.873 114.554 0.225 0.000 3.339 62 T HA 0.348 4.676 4.350 -0.037 0.000 0.292 62 T C 0.709 175.496 174.700 0.145 0.000 1.012 62 T CA -0.558 61.658 62.100 0.194 0.000 0.937 62 T CB -0.597 68.392 68.868 0.202 0.000 1.164 62 T HN 0.450 nan 8.240 nan 0.000 0.509 63 G N 1.613 110.514 108.800 0.168 0.000 2.380 63 G HA2 0.584 4.522 3.960 -0.037 0.000 0.262 63 G HA3 0.584 4.522 3.960 -0.037 0.000 0.262 63 G C -0.607 174.344 174.900 0.084 0.000 1.243 63 G CA -0.624 44.540 45.100 0.107 0.000 0.865 63 G HN 0.569 nan 8.290 nan 0.000 0.513 64 L N 4.554 125.807 121.223 0.050 0.000 2.319 64 L HA 0.328 4.646 4.340 -0.037 0.000 0.281 64 L C -1.858 175.035 176.870 0.038 0.000 1.005 64 L CA -2.030 52.840 54.840 0.049 0.000 0.828 64 L CB 2.877 44.961 42.059 0.041 0.000 1.227 64 L HN 0.386 nan 8.230 nan 0.000 0.415 65 P HA 0.023 nan 4.420 nan 0.000 0.232 65 P C -0.107 177.207 177.300 0.023 0.000 1.738 65 P CA -0.033 63.087 63.100 0.035 0.000 0.948 65 P CB -0.301 31.421 31.700 0.036 0.000 1.943 66 V N -1.425 118.501 119.914 0.019 0.000 2.732 66 V HA 0.442 4.539 4.120 -0.037 0.000 0.297 66 V C 0.217 176.319 176.094 0.014 0.000 1.060 66 V CA -0.585 61.721 62.300 0.009 0.000 1.038 66 V CB 1.112 32.936 31.823 0.001 0.000 1.003 66 V HN 0.097 nan 8.190 nan 0.000 0.481 67 E N 3.622 123.828 120.200 0.009 0.000 2.288 67 E HA 0.497 4.825 4.350 -0.037 0.000 0.268 67 E C -1.992 174.613 176.600 0.009 0.000 0.885 67 E CA -1.615 54.792 56.400 0.012 0.000 0.767 67 E CB 2.228 31.934 29.700 0.011 0.000 1.220 67 E HN 0.700 nan 8.360 nan 0.000 0.427 68 P HA 0.092 nan 4.420 nan 0.000 0.255 68 P C -0.364 176.948 177.300 0.018 0.000 1.248 68 P CA 0.208 63.317 63.100 0.014 0.000 0.807 68 P CB 0.351 32.058 31.700 0.013 0.000 1.150 69 V N 0.928 120.855 119.914 0.021 0.000 2.311 69 V HA 0.518 4.616 4.120 -0.037 0.000 0.275 69 V C 1.006 177.117 176.094 0.028 0.000 1.022 69 V CA -0.833 61.481 62.300 0.024 0.000 0.830 69 V CB 0.868 32.707 31.823 0.028 0.000 1.012 69 V HN 0.111 nan 8.190 nan 0.000 0.452 70 G N 3.713 112.529 108.800 0.025 0.000 2.491 70 G HA2 0.482 4.420 3.960 -0.037 0.000 0.242 70 G HA3 0.482 4.420 3.960 -0.037 0.000 0.242 70 G C -0.577 174.330 174.900 0.011 0.000 1.266 70 G CA -0.057 45.057 45.100 0.024 0.000 0.844 70 G HN 0.559 nan 8.290 nan 0.000 0.571 71 V N 0.284 120.200 119.914 0.005 0.000 3.040 71 V HA 0.854 4.952 4.120 -0.037 0.000 0.312 71 V C 0.139 176.177 176.094 -0.093 0.000 1.115 71 V CA -0.526 61.773 62.300 -0.002 0.000 0.998 71 V CB 1.939 33.829 31.823 0.112 0.000 1.042 71 V HN 1.249 nan 8.190 nan 0.000 0.433 72 A N 2.812 125.519 122.820 -0.187 0.000 2.435 72 A HA 0.891 5.188 4.320 -0.037 0.000 0.304 72 A C -1.102 176.463 177.584 -0.032 0.000 1.064 72 A CA -0.416 51.454 52.037 -0.279 0.000 0.727 72 A CB 1.556 19.944 19.000 -1.020 0.000 1.284 72 A HN 0.611 nan 8.150 nan 0.000 0.415 73 I N 2.364 122.988 120.570 0.089 0.000 2.934 73 I HA 0.236 4.384 4.170 -0.037 0.000 0.312 73 I C -2.584 173.733 176.117 0.334 0.000 1.342 73 I CA -2.129 59.307 61.300 0.227 0.000 0.946 73 I CB 0.008 38.144 38.000 0.227 0.000 2.034 73 I HN 0.285 nan 8.210 nan 0.000 0.604 74 P HA 0.132 nan 4.420 nan 0.000 0.267 74 P C -0.495 177.002 177.300 0.329 0.000 1.209 74 P CA 0.945 64.198 63.100 0.255 0.000 0.763 74 P CB 0.616 32.456 31.700 0.234 0.000 0.816 75 H N 0.183 119.342 119.070 0.148 0.000 2.981 75 H HA 0.651 5.341 4.556 0.224 0.000 0.327 75 H C -1.562 173.831 175.328 0.107 0.000 1.342 75 H CA -0.706 55.424 56.048 0.137 0.000 1.123 75 H CB 1.359 31.206 29.762 0.142 0.000 1.851 75 H HN 0.399 nan 8.280 nan 0.000 0.531 76 T N -0.915 113.731 114.554 0.154 0.000 2.626 76 T HA 0.230 4.557 4.350 -0.037 0.000 0.279 76 T C -1.000 173.859 174.700 0.265 0.000 0.983 76 T CA -0.458 61.733 62.100 0.152 0.000 1.059 76 T CB 1.810 70.695 68.868 0.029 0.000 1.396 76 T HN 0.668 nan 8.240 nan 0.000 0.519 77 D N 0.432 121.056 120.400 0.373 0.000 2.449 77 D HA 0.169 4.786 4.640 -0.037 0.000 0.236 77 D C 1.586 177.865 176.300 -0.035 0.000 1.149 77 D CA 1.023 55.202 54.000 0.298 0.000 0.878 77 D CB 0.893 41.787 40.800 0.155 0.000 1.198 77 D HN 0.500 nan 8.370 nan 0.000 0.446 78 S N 2.905 118.417 115.700 -0.313 0.000 2.400 78 S HA -0.301 4.146 4.470 -0.037 0.000 0.232 78 S C 1.654 176.144 174.600 -0.184 0.000 1.025 78 S CA 1.339 59.319 58.200 -0.366 0.000 0.993 78 S CB -0.471 62.450 63.200 -0.465 0.000 0.808 78 S HN 0.711 nan 8.310 nan 0.000 0.478 79 K N 0.035 120.294 120.400 -0.234 0.000 2.360 79 K HA -0.103 4.195 4.320 -0.037 0.000 0.201 79 K C 0.861 177.293 176.600 -0.279 0.000 1.046 79 K CA 1.163 57.272 56.287 -0.296 0.000 0.945 79 K CB -0.508 31.750 32.500 -0.403 0.000 0.750 79 K HN 0.472 nan 8.250 nan 0.000 0.464 80 Y N 1.157 121.482 120.300 0.041 0.000 2.466 80 Y HA 0.207 4.724 4.550 -0.055 0.000 0.272 80 Y C 0.356 176.344 175.900 0.146 0.000 1.169 80 Y CA -0.626 57.553 58.100 0.133 0.000 1.285 80 Y CB 0.563 39.159 38.460 0.227 0.000 1.078 80 Y HN -0.194 nan 8.280 nan 0.000 0.523 81 V N 0.310 120.307 119.914 0.138 0.000 2.513 81 V HA 0.340 4.438 4.120 -0.037 0.000 0.299 81 V C 0.542 176.626 176.094 -0.016 0.000 1.035 81 V CA -0.779 61.532 62.300 0.019 0.000 0.889 81 V CB 2.196 34.003 31.823 -0.027 0.000 0.988 81 V HN 0.139 nan 8.190 nan 0.000 0.440 82 R N 1.247 121.727 120.500 -0.033 0.000 2.167 82 R HA 0.266 4.584 4.340 -0.037 0.000 0.201 82 R C -0.187 176.105 176.300 -0.014 0.000 1.024 82 R CA 0.233 56.321 56.100 -0.019 0.000 1.053 82 R CB 0.409 30.699 30.300 -0.016 0.000 0.987 82 R HN 0.595 nan 8.270 nan 0.000 0.493 83 Q N 0.837 120.625 119.800 -0.020 0.000 2.331 83 Q HA 0.273 4.590 4.340 -0.037 0.000 0.272 83 Q C -1.404 174.631 176.000 0.058 0.000 1.062 83 Q CA -0.822 55.003 55.803 0.037 0.000 0.806 83 Q CB 1.833 30.574 28.738 0.005 0.000 1.312 83 Q HN -0.008 nan 8.270 nan 0.000 0.431 84 N N 1.061 119.828 118.700 0.111 0.000 2.458 84 N HA 0.459 5.176 4.740 -0.037 0.000 0.258 84 N C -0.712 174.877 175.510 0.131 0.000 1.219 84 N CA 0.346 53.435 53.050 0.065 0.000 0.902 84 N CB 0.719 39.218 38.487 0.019 0.000 1.076 84 N HN 0.682 nan 8.380 nan 0.000 0.455 85 A N 1.777 124.627 122.820 0.050 0.000 2.609 85 A HA 0.761 5.058 4.320 -0.037 0.000 0.291 85 A C -1.174 176.446 177.584 0.060 0.000 1.096 85 A CA -0.619 51.477 52.037 0.099 0.000 0.684 85 A CB 1.150 20.148 19.000 -0.003 0.000 1.282 85 A HN 0.511 nan 8.150 nan 0.000 0.412 86 I N 0.631 121.303 120.570 0.170 0.000 2.545 86 I HA 0.540 4.688 4.170 -0.037 0.000 0.292 86 I C -0.140 176.144 176.117 0.278 0.000 1.040 86 I CA -0.502 60.911 61.300 0.189 0.000 1.068 86 I CB 2.312 40.410 38.000 0.165 0.000 1.251 86 I HN 0.502 nan 8.210 nan 0.000 0.424 87 S N 5.136 120.938 115.700 0.170 0.000 2.552 87 S HA 0.671 5.119 4.470 -0.037 0.000 0.314 87 S C -0.903 173.800 174.600 0.172 0.000 1.099 87 S CA -0.482 57.806 58.200 0.146 0.000 1.070 87 S CB 1.121 64.302 63.200 -0.032 0.000 0.998 87 S HN 0.296 nan 8.310 nan 0.000 0.474 88 V N 4.075 124.114 119.914 0.209 0.000 2.435 88 V HA 0.803 4.901 4.120 -0.037 0.000 0.290 88 V C 0.786 176.870 176.094 -0.016 0.000 1.030 88 V CA -0.550 61.774 62.300 0.040 0.000 0.881 88 V CB 1.526 33.404 31.823 0.091 0.000 0.983 88 V HN 0.936 nan 8.190 nan 0.000 0.445 89 G N 4.577 113.307 108.800 -0.118 0.000 2.513 89 G HA2 0.704 4.642 3.960 -0.037 0.000 0.317 89 G HA3 0.704 4.642 3.960 -0.037 0.000 0.317 89 G C -1.066 173.721 174.900 -0.188 0.000 1.277 89 G CA -0.509 44.529 45.100 -0.103 0.000 0.955 89 G HN 0.432 nan 8.290 nan 0.000 0.484 90 I N 2.681 123.109 120.570 -0.236 0.000 2.362 90 I HA 0.341 4.488 4.170 -0.037 0.000 0.289 90 I C 0.080 176.107 176.117 -0.149 0.000 0.994 90 I CA -0.617 60.508 61.300 -0.292 0.000 1.158 90 I CB 1.254 38.861 38.000 -0.655 0.000 1.315 90 I HN 0.233 nan 8.210 nan 0.000 0.451 91 L N 4.428 125.614 121.223 -0.062 0.000 2.357 91 L HA 0.517 4.834 4.340 -0.037 0.000 0.273 91 L C 1.487 178.383 176.870 0.043 0.000 1.080 91 L CA -0.437 54.411 54.840 0.012 0.000 0.803 91 L CB 1.425 43.504 42.059 0.033 0.000 1.174 91 L HN 0.704 nan 8.230 nan 0.000 0.443 92 A N 2.457 125.316 122.820 0.066 0.000 1.873 92 A HA -0.058 4.239 4.320 -0.037 0.000 0.215 92 A C 0.695 178.311 177.584 0.052 0.000 1.186 92 A CA 1.076 53.156 52.037 0.071 0.000 0.616 92 A CB -0.218 18.820 19.000 0.064 0.000 0.823 92 A HN 0.849 nan 8.150 nan 0.000 0.442 93 E N -0.369 119.860 120.200 0.048 0.000 2.369 93 E HA 0.549 4.876 4.350 -0.037 0.000 0.270 93 E C -3.101 173.529 176.600 0.050 0.000 0.909 93 E CA -2.783 53.643 56.400 0.043 0.000 0.775 93 E CB 1.493 31.216 29.700 0.038 0.000 1.270 93 E HN 0.033 nan 8.360 nan 0.000 0.445 94 P HA 0.051 nan 4.420 nan 0.000 0.269 94 P C -0.589 176.762 177.300 0.084 0.000 1.209 94 P CA -0.312 62.827 63.100 0.065 0.000 0.776 94 P CB 0.797 32.531 31.700 0.057 0.000 0.876 95 V N 3.105 123.098 119.914 0.132 0.000 2.531 95 V HA 0.217 4.314 4.120 -0.037 0.000 0.301 95 V C 0.164 176.394 176.094 0.228 0.000 1.034 95 V CA -0.860 61.532 62.300 0.153 0.000 0.865 95 V CB 1.526 33.459 31.823 0.182 0.000 0.995 95 V HN 0.454 nan 8.190 nan 0.000 0.424 96 N N 3.533 122.308 118.700 0.125 0.000 2.468 96 N HA 0.338 5.055 4.740 -0.037 0.000 0.265 96 N C -0.944 174.644 175.510 0.130 0.000 1.199 96 N CA 0.392 53.521 53.050 0.133 0.000 0.928 96 N CB 0.257 38.773 38.487 0.049 0.000 1.059 96 N HN 0.426 nan 8.380 nan 0.000 0.467 97 F N 0.817 120.785 119.950 0.029 0.000 2.508 97 F HA 0.270 4.759 4.527 -0.063 0.000 0.325 97 F C 0.923 176.742 175.800 0.032 0.000 1.090 97 F CA -0.908 57.112 58.000 0.034 0.000 0.945 97 F CB 1.108 40.137 39.000 0.048 0.000 1.156 97 F HN 0.178 nan 8.300 nan 0.000 0.463 98 E N 1.064 121.361 120.200 0.162 0.000 2.404 98 E HA -0.013 4.315 4.350 -0.037 0.000 0.261 98 E C -0.588 176.092 176.600 0.134 0.000 1.074 98 E CA -0.136 56.329 56.400 0.108 0.000 0.917 98 E CB 0.581 30.312 29.700 0.051 0.000 0.965 98 E HN 0.420 nan 8.360 nan 0.000 0.433 99 D N 0.952 121.409 120.400 0.095 0.000 2.371 99 D HA 0.082 4.699 4.640 -0.037 0.000 0.256 99 D C 0.648 177.001 176.300 0.088 0.000 1.193 99 D CA 0.022 54.075 54.000 0.089 0.000 0.881 99 D CB 1.130 41.968 40.800 0.064 0.000 1.143 99 D HN 0.392 nan 8.370 nan 0.000 0.473 100 A N 3.641 126.523 122.820 0.104 0.000 1.972 100 A HA -0.075 4.222 4.320 -0.037 0.000 0.219 100 A C 1.972 179.613 177.584 0.095 0.000 1.169 100 A CA 1.662 53.768 52.037 0.115 0.000 0.635 100 A CB -0.547 18.531 19.000 0.131 0.000 0.810 100 A HN 0.650 nan 8.150 nan 0.000 0.446 101 G N -1.907 106.939 108.800 0.077 0.000 2.679 101 G HA2 0.306 4.244 3.960 -0.037 0.000 0.212 101 G HA3 0.306 4.244 3.960 -0.037 0.000 0.212 101 G C 1.213 176.143 174.900 0.050 0.000 1.137 101 G CA 0.656 45.793 45.100 0.061 0.000 0.787 101 G HN 1.694 nan 8.290 nan 0.000 0.534 102 G N -0.504 108.325 108.800 0.048 0.000 2.141 102 G HA2 -0.233 3.704 3.960 -0.037 0.000 0.242 102 G HA3 -0.233 3.704 3.960 -0.037 0.000 0.242 102 G C 0.173 175.088 174.900 0.025 0.000 0.982 102 G CA 0.136 45.255 45.100 0.031 0.000 0.662 102 G HN 0.475 nan 8.290 nan 0.000 0.527 103 E N 0.485 120.703 120.200 0.030 0.000 2.390 103 E HA 0.210 4.538 4.350 -0.037 0.000 0.261 103 E C -0.891 175.723 176.600 0.023 0.000 1.076 103 E CA -0.850 55.565 56.400 0.025 0.000 0.905 103 E CB 1.049 30.766 29.700 0.028 0.000 0.984 103 E HN 0.239 nan 8.360 nan 0.000 0.427 104 P HA -0.096 nan 4.420 nan 0.000 0.217 104 P C -0.153 177.158 177.300 0.019 0.000 1.151 104 P CA 0.869 63.977 63.100 0.014 0.000 0.828 104 P CB 0.207 31.913 31.700 0.010 0.000 0.788 105 D N 2.285 122.698 120.400 0.023 0.000 2.417 105 D HA 0.115 4.733 4.640 -0.037 0.000 0.250 105 D C -1.876 174.446 176.300 0.038 0.000 1.166 105 D CA -1.163 52.853 54.000 0.027 0.000 0.881 105 D CB -0.113 40.703 40.800 0.027 0.000 1.164 105 D HN 0.228 nan 8.370 nan 0.000 0.467 106 P HA 0.028 nan 4.420 nan 0.000 0.272 106 P C -0.515 176.829 177.300 0.074 0.000 1.230 106 P CA -0.440 62.697 63.100 0.061 0.000 0.788 106 P CB 0.648 32.380 31.700 0.054 0.000 0.949 107 V N 3.626 123.602 119.914 0.105 0.000 2.461 107 V HA 0.203 4.301 4.120 -0.037 0.000 0.275 107 V C -1.846 174.321 176.094 0.121 0.000 1.047 107 V CA -1.579 60.782 62.300 0.101 0.000 0.955 107 V CB 0.749 32.634 31.823 0.103 0.000 0.988 107 V HN 0.547 nan 8.190 nan 0.000 0.471 108 P HA 0.223 nan 4.420 nan 0.000 0.266 108 P C -0.383 176.965 177.300 0.080 0.000 1.586 108 P CA -0.103 63.051 63.100 0.089 0.000 1.088 108 P CB 0.773 32.510 31.700 0.061 0.000 1.584 109 V N 5.594 125.574 119.914 0.110 0.000 2.614 109 V HA 0.198 4.295 4.120 -0.037 0.000 0.291 109 V C 1.736 177.851 176.094 0.035 0.000 1.049 109 V CA 0.155 62.478 62.300 0.038 0.000 1.038 109 V CB 1.083 32.869 31.823 -0.061 0.000 0.980 109 V HN 0.469 nan 8.190 nan 0.000 0.481 110 R N 2.217 122.716 120.500 -0.002 0.000 2.435 110 R HA 0.308 4.625 4.340 -0.037 0.000 0.221 110 R C -0.715 175.549 176.300 -0.059 0.000 0.885 110 R CA 0.199 56.293 56.100 -0.010 0.000 1.018 110 R CB 1.329 31.631 30.300 0.002 0.000 1.259 110 R HN 0.522 nan 8.270 nan 0.000 0.597 111 V N 1.941 121.803 119.914 -0.086 0.000 2.540 111 V HA 0.382 4.480 4.120 -0.037 0.000 0.302 111 V C -0.364 175.599 176.094 -0.219 0.000 1.035 111 V CA -0.820 61.374 62.300 -0.177 0.000 0.873 111 V CB 2.403 34.129 31.823 -0.163 0.000 0.992 111 V HN -0.215 nan 8.190 nan 0.000 0.428 112 V N 4.788 124.528 119.914 -0.291 0.000 2.495 112 V HA 0.532 4.629 4.120 -0.037 0.000 0.298 112 V C -0.920 175.001 176.094 -0.288 0.000 1.031 112 V CA -0.433 61.734 62.300 -0.221 0.000 0.871 112 V CB 1.700 33.443 31.823 -0.133 0.000 0.988 112 V HN 0.723 nan 8.190 nan 0.000 0.432 113 F N 4.339 124.301 119.950 0.021 0.000 2.359 113 F HA 0.497 4.996 4.527 -0.046 0.000 0.370 113 F C 0.337 176.194 175.800 0.096 0.000 1.077 113 F CA -0.370 57.675 58.000 0.076 0.000 1.136 113 F CB 1.350 40.402 39.000 0.086 0.000 1.387 113 F HN 0.410 nan 8.300 nan 0.000 0.468 114 M N 4.878 124.616 119.600 0.230 0.000 2.217 114 M HA 0.367 4.824 4.480 -0.037 0.000 0.352 114 M C -1.317 175.117 176.300 0.224 0.000 1.376 114 M CA 0.175 55.614 55.300 0.233 0.000 1.107 114 M CB 0.406 33.130 32.600 0.207 0.000 1.723 114 M HN 0.453 nan 8.290 nan 0.000 0.461 115 L N 5.376 126.740 121.223 0.235 0.000 2.307 115 L HA 0.717 5.034 4.340 -0.037 0.000 0.284 115 L C -0.373 176.603 176.870 0.175 0.000 1.023 115 L CA -0.805 54.117 54.840 0.136 0.000 0.810 115 L CB 1.669 43.724 42.059 -0.005 0.000 1.231 115 L HN 0.829 nan 8.230 nan 0.000 0.423 116 A N 5.749 128.603 122.820 0.056 0.000 2.360 116 A HA 0.741 5.038 4.320 -0.037 0.000 0.309 116 A C -0.842 176.705 177.584 -0.061 0.000 1.311 116 A CA -0.325 51.712 52.037 -0.000 0.000 0.805 116 A CB 0.471 19.360 19.000 -0.185 0.000 1.144 116 A HN 0.654 nan 8.150 nan 0.000 0.486 117 L N 2.460 123.615 121.223 -0.114 0.000 2.349 117 L HA 0.491 4.809 4.340 -0.037 0.000 0.278 117 L C 1.335 178.073 176.870 -0.220 0.000 0.996 117 L CA -0.661 54.076 54.840 -0.170 0.000 0.825 117 L CB 2.296 44.215 42.059 -0.235 0.000 1.243 117 L HN 0.786 nan 8.230 nan 0.000 0.412 118 G N 1.440 110.156 108.800 -0.140 0.000 2.712 118 G HA2 -0.100 3.838 3.960 -0.037 0.000 0.212 118 G HA3 -0.100 3.838 3.960 -0.037 0.000 0.212 118 G C 0.405 175.209 174.900 -0.160 0.000 1.142 118 G CA 0.235 45.257 45.100 -0.130 0.000 0.789 118 G HN 0.504 nan 8.290 nan 0.000 0.535 119 N N -1.247 117.351 118.700 -0.170 0.000 2.454 119 N HA 0.114 4.832 4.740 -0.037 0.000 0.291 119 N C -0.041 175.405 175.510 -0.107 0.000 1.079 119 N CA -0.975 51.984 53.050 -0.151 0.000 0.893 119 N CB 0.961 39.394 38.487 -0.090 0.000 1.512 119 N HN 0.065 nan 8.380 nan 0.000 0.497 120 W N 2.317 123.545 121.300 -0.121 0.000 2.421 120 W HA -0.032 4.551 4.660 -0.128 0.000 0.270 120 W C 1.215 177.810 176.519 0.127 0.000 1.233 120 W CA 0.096 57.432 57.345 -0.016 0.000 1.226 120 W CB -0.073 29.371 29.460 -0.028 0.000 1.121 120 W HN 0.517 nan 8.180 nan 0.000 0.579 121 F N -0.054 119.992 119.950 0.160 0.000 2.451 121 F HA -0.149 4.353 4.527 -0.043 0.000 0.299 121 F C 1.731 177.532 175.800 0.001 0.000 1.101 121 F CA 0.730 58.760 58.000 0.050 0.000 1.436 121 F CB -1.051 37.934 39.000 -0.026 0.000 1.074 121 F HN -0.068 nan 8.300 nan 0.000 0.553 122 D N -0.528 119.979 120.400 0.178 0.000 2.349 122 D HA -0.029 4.588 4.640 -0.037 0.000 0.215 122 D C 2.317 178.672 176.300 0.092 0.000 1.016 122 D CA 0.274 54.329 54.000 0.092 0.000 0.870 122 D CB 0.033 40.870 40.800 0.062 0.000 0.917 122 D HN 0.231 nan 8.370 nan 0.000 0.524 123 I N 0.713 121.370 120.570 0.146 0.000 2.546 123 I HA -0.177 3.971 4.170 -0.037 0.000 0.255 123 I C 1.973 178.170 176.117 0.132 0.000 1.163 123 I CA 1.253 62.633 61.300 0.133 0.000 1.457 123 I CB -0.099 38.067 38.000 0.277 0.000 1.092 123 I HN -0.169 nan 8.210 nan 0.000 0.434 124 T N 0.697 115.330 114.554 0.132 0.000 2.737 124 T HA -0.173 4.154 4.350 -0.037 0.000 0.265 124 T C 1.907 176.688 174.700 0.135 0.000 1.038 124 T CA 1.587 63.750 62.100 0.106 0.000 1.144 124 T CB -0.460 68.431 68.868 0.038 0.000 0.866 124 T HN 0.458 nan 8.240 nan 0.000 0.434 125 N N 1.125 119.893 118.700 0.113 0.000 2.069 125 N HA -0.129 4.588 4.740 -0.037 0.000 0.191 125 N C 1.892 177.518 175.510 0.193 0.000 1.031 125 N CA 1.486 54.629 53.050 0.155 0.000 0.852 125 N CB -0.323 38.227 38.487 0.106 0.000 1.018 125 N HN 0.229 nan 8.380 nan 0.000 0.423 126 V N 1.004 120.988 119.914 0.116 0.000 2.358 126 V HA -0.157 3.941 4.120 -0.037 0.000 0.246 126 V C 2.790 178.978 176.094 0.158 0.000 1.047 126 V CA 1.009 63.361 62.300 0.087 0.000 1.035 126 V CB -0.671 31.150 31.823 -0.004 0.000 0.658 126 V HN 0.204 nan 8.190 nan 0.000 0.452 127 L N -1.281 120.026 121.223 0.139 0.000 2.093 127 L HA -0.130 4.187 4.340 -0.037 0.000 0.208 127 L C 2.226 179.203 176.870 0.179 0.000 1.085 127 L CA 1.925 56.842 54.840 0.129 0.000 0.755 127 L CB -1.462 40.673 42.059 0.127 0.000 0.904 127 L HN 0.790 nan 8.230 nan 0.000 0.435 128 W N -1.257 120.063 121.300 0.033 0.000 2.342 128 W HA -0.302 4.331 4.660 -0.046 0.000 0.297 128 W C 2.432 178.958 176.519 0.011 0.000 1.213 128 W CA 1.578 58.931 57.345 0.014 0.000 1.251 128 W CB -0.311 29.163 29.460 0.023 0.000 1.136 128 W HN 0.501 nan 8.180 nan 0.000 0.526 129 W N 1.129 122.352 121.300 -0.128 0.000 2.378 129 W HA -0.195 4.437 4.660 -0.047 0.000 0.313 129 W C 2.308 178.613 176.519 -0.356 0.000 1.197 129 W CA 1.790 58.968 57.345 -0.279 0.000 1.304 129 W CB -0.909 28.441 29.460 -0.184 0.000 1.148 129 W HN -0.305 nan 8.180 nan 0.000 0.494 130 I N 0.854 121.358 120.570 -0.111 0.000 2.151 130 I HA -0.368 3.780 4.170 -0.037 0.000 0.243 130 I C 2.207 178.043 176.117 -0.469 0.000 1.080 130 I CA 1.717 62.773 61.300 -0.407 0.000 1.339 130 I CB -1.315 36.553 38.000 -0.220 0.000 1.039 130 I HN 0.128 nan 8.210 nan 0.000 0.409 131 M N -0.488 118.918 119.600 -0.323 0.000 2.159 131 M HA -0.222 4.236 4.480 -0.037 0.000 0.263 131 M C 2.027 178.067 176.300 -0.432 0.000 1.063 131 M CA 1.461 56.581 55.300 -0.300 0.000 1.110 131 M CB -1.389 31.090 32.600 -0.202 0.000 1.374 131 M HN 0.320 nan 8.290 nan 0.000 0.411 132 D N 0.252 120.284 120.400 -0.613 0.000 2.117 132 D HA -0.116 4.502 4.640 -0.037 0.000 0.197 132 D C 1.968 177.888 176.300 -0.633 0.000 0.987 132 D CA 1.195 54.802 54.000 -0.656 0.000 0.829 132 D CB 0.510 40.840 40.800 -0.783 0.000 0.961 132 D HN 0.157 nan 8.370 nan 0.000 0.460 133 V N 2.093 121.520 119.914 -0.811 0.000 2.323 133 V HA -0.189 3.908 4.120 -0.037 0.000 0.244 133 V C 2.535 178.374 176.094 -0.426 0.000 1.041 133 V CA 1.435 63.240 62.300 -0.825 0.000 1.025 133 V CB -0.479 30.658 31.823 -1.144 0.000 0.656 133 V HN 0.353 nan 8.190 nan 0.000 0.451 134 I N -1.849 118.509 120.570 -0.353 0.000 3.111 134 I HA -0.083 4.064 4.170 -0.037 0.000 0.272 134 I C 1.831 177.881 176.117 -0.110 0.000 1.268 134 I CA 1.305 62.519 61.300 -0.143 0.000 1.467 134 I CB -0.388 37.545 38.000 -0.112 0.000 1.087 134 I HN 0.291 nan 8.210 nan 0.000 0.467 135 Q N 0.922 120.617 119.800 -0.175 0.000 2.319 135 Q HA 0.081 4.399 4.340 -0.037 0.000 0.202 135 Q C -0.135 175.792 176.000 -0.120 0.000 0.896 135 Q CA -0.005 55.719 55.803 -0.131 0.000 0.942 135 Q CB 0.300 28.947 28.738 -0.152 0.000 1.083 135 Q HN 0.438 nan 8.270 nan 0.000 0.510 136 D N 1.014 121.334 120.400 -0.132 0.000 2.468 136 D HA 0.109 4.726 4.640 -0.037 0.000 0.218 136 D C 1.047 177.356 176.300 0.015 0.000 1.155 136 D CA 0.240 54.190 54.000 -0.084 0.000 0.924 136 D CB 0.837 41.544 40.800 -0.155 0.000 1.029 136 D HN 0.259 nan 8.370 nan 0.000 0.515 137 E N 2.015 122.217 120.200 0.003 0.000 2.085 137 E HA -0.224 4.103 4.350 -0.037 0.000 0.194 137 E C 1.523 178.147 176.600 0.041 0.000 0.994 137 E CA 1.757 58.168 56.400 0.019 0.000 0.801 137 E CB -0.845 28.858 29.700 0.004 0.000 0.743 137 E HN 0.535 nan 8.360 nan 0.000 0.453 138 D N -1.721 118.707 120.400 0.046 0.000 2.123 138 D HA -0.059 4.559 4.640 -0.037 0.000 0.200 138 D C 1.893 178.234 176.300 0.068 0.000 0.976 138 D CA 0.877 54.904 54.000 0.045 0.000 0.831 138 D CB -0.459 40.363 40.800 0.038 0.000 0.974 138 D HN 0.556 nan 8.370 nan 0.000 0.469 139 F N 0.643 120.572 119.950 -0.035 0.000 2.126 139 F HA -0.137 4.366 4.527 -0.039 0.000 0.299 139 F C 2.223 178.016 175.800 -0.010 0.000 1.096 139 F CA 1.614 59.596 58.000 -0.030 0.000 1.255 139 F CB -0.173 38.786 39.000 -0.067 0.000 0.997 139 F HN 0.087 nan 8.300 nan 0.000 0.479 140 M N -0.382 119.318 119.600 0.168 0.000 2.254 140 M HA -0.136 4.321 4.480 -0.037 0.000 0.265 140 M C 2.047 178.347 176.300 -0.001 0.000 1.066 140 M CA 1.126 56.484 55.300 0.097 0.000 1.123 140 M CB -1.180 31.489 32.600 0.116 0.000 1.388 140 M HN 0.216 nan 8.290 nan 0.000 0.425 141 Q N 0.243 120.039 119.800 -0.007 0.000 2.167 141 Q HA -0.111 4.206 4.340 -0.037 0.000 0.202 141 Q C 2.021 177.992 176.000 -0.048 0.000 0.970 141 Q CA 1.092 56.885 55.803 -0.017 0.000 0.855 141 Q CB -0.226 28.509 28.738 -0.006 0.000 0.911 141 Q HN 0.497 nan 8.270 nan 0.000 0.438 142 Q N 0.360 120.101 119.800 -0.098 0.000 2.167 142 Q HA -0.020 4.298 4.340 -0.037 0.000 0.202 142 Q C 2.233 178.153 176.000 -0.133 0.000 0.970 142 Q CA 0.724 56.451 55.803 -0.126 0.000 0.855 142 Q CB -0.307 28.316 28.738 -0.192 0.000 0.911 142 Q HN 0.398 nan 8.270 nan 0.000 0.438 143 L N -0.105 121.013 121.223 -0.175 0.000 2.275 143 L HA -0.106 4.211 4.340 -0.037 0.000 0.215 143 L C 1.974 178.816 176.870 -0.047 0.000 1.119 143 L CA 0.594 55.360 54.840 -0.124 0.000 0.790 143 L CB -0.357 41.629 42.059 -0.121 0.000 0.919 143 L HN 0.168 nan 8.230 nan 0.000 0.443 144 L N -0.512 120.694 121.223 -0.028 0.000 2.554 144 L HA -0.035 4.282 4.340 -0.037 0.000 0.226 144 L C 1.918 178.816 176.870 0.047 0.000 1.137 144 L CA 0.269 55.117 54.840 0.013 0.000 0.863 144 L CB -0.025 42.037 42.059 0.006 0.000 0.985 144 L HN 0.258 nan 8.230 nan 0.000 0.451 145 V N -5.862 114.070 119.914 0.030 0.000 3.539 145 V HA 0.219 4.316 4.120 -0.037 0.000 0.262 145 V C 1.094 177.212 176.094 0.040 0.000 1.381 145 V CA -0.273 62.047 62.300 0.033 0.000 1.060 145 V CB 0.168 31.996 31.823 0.008 0.000 0.842 145 V HN 0.066 nan 8.190 nan 0.000 0.445 146 M N 3.520 123.144 119.600 0.040 0.000 2.240 146 M HA 0.291 4.748 4.480 -0.037 0.000 0.333 146 M C 0.553 176.919 176.300 0.110 0.000 1.110 146 M CA 0.104 55.433 55.300 0.048 0.000 1.173 146 M CB 0.560 33.173 32.600 0.022 0.000 1.458 146 M HN 0.661 nan 8.290 nan 0.000 0.458 147 N N 0.473 119.218 118.700 0.075 0.000 2.364 147 N HA 0.105 4.822 4.740 -0.037 0.000 0.264 147 N C -0.087 175.521 175.510 0.164 0.000 1.263 147 N CA -0.379 52.716 53.050 0.075 0.000 0.959 147 N CB 0.318 38.810 38.487 0.007 0.000 1.204 147 N HN 0.445 nan 8.380 nan 0.000 0.550 148 D N -0.829 119.668 120.400 0.162 0.000 2.117 148 D HA -0.117 4.501 4.640 -0.037 0.000 0.197 148 D C 0.816 177.208 176.300 0.154 0.000 0.987 148 D CA 1.178 55.290 54.000 0.187 0.000 0.829 148 D CB -0.288 40.599 40.800 0.145 0.000 0.961 148 D HN 0.538 nan 8.370 nan 0.000 0.460 149 D N 0.742 121.207 120.400 0.109 0.000 2.097 149 D HA -0.117 4.500 4.640 -0.037 0.000 0.195 149 D C 1.977 178.369 176.300 0.153 0.000 0.989 149 D CA 0.797 54.868 54.000 0.120 0.000 0.827 149 D CB -0.223 40.618 40.800 0.068 0.000 0.966 149 D HN 0.372 nan 8.370 nan 0.000 0.456 150 E N 0.125 120.392 120.200 0.112 0.000 2.077 150 E HA -0.135 4.193 4.350 -0.037 0.000 0.193 150 E C 2.346 179.018 176.600 0.121 0.000 0.989 150 E CA 0.492 56.949 56.400 0.095 0.000 0.800 150 E CB -0.051 29.684 29.700 0.059 0.000 0.746 150 E HN 0.291 nan 8.360 nan 0.000 0.452 151 I N 0.289 120.951 120.570 0.152 0.000 2.179 151 I HA -0.297 3.851 4.170 -0.037 0.000 0.242 151 I C 2.400 178.716 176.117 0.333 0.000 1.088 151 I CA 1.099 62.509 61.300 0.183 0.000 1.357 151 I CB -0.248 37.858 38.000 0.176 0.000 1.051 151 I HN 0.146 nan 8.210 nan 0.000 0.409 152 Y N 1.694 122.130 120.300 0.226 0.000 2.151 152 Y HA -0.380 4.146 4.550 -0.039 0.000 0.284 152 Y C 2.630 178.740 175.900 0.350 0.000 1.166 152 Y CA 2.279 60.551 58.100 0.287 0.000 1.163 152 Y CB -0.571 37.894 38.460 0.008 0.000 0.974 152 Y HN 0.214 nan 8.280 nan 0.000 0.511 153 Q N -0.120 119.759 119.800 0.131 0.000 2.050 153 Q HA -0.167 4.151 4.340 -0.037 0.000 0.202 153 Q C 2.624 178.718 176.000 0.157 0.000 0.980 153 Q CA 2.408 58.234 55.803 0.038 0.000 0.840 153 Q CB -0.855 27.919 28.738 0.061 0.000 0.898 153 Q HN 0.427 nan 8.270 nan 0.000 0.424 154 S N -0.842 114.968 115.700 0.183 0.000 2.356 154 S HA -0.075 4.373 4.470 -0.037 0.000 0.223 154 S C 1.911 176.744 174.600 0.389 0.000 1.032 154 S CA 1.315 59.647 58.200 0.219 0.000 1.005 154 S CB -0.371 62.857 63.200 0.047 0.000 0.867 154 S HN 0.504 nan 8.310 nan 0.000 0.449 155 I N -0.065 120.754 120.570 0.415 0.000 2.252 155 I HA -0.104 4.044 4.170 -0.037 0.000 0.245 155 I C 2.269 178.545 176.117 0.266 0.000 1.102 155 I CA 1.426 62.978 61.300 0.420 0.000 1.385 155 I CB -0.537 37.634 38.000 0.284 0.000 1.064 155 I HN 0.389 nan 8.210 nan 0.000 0.414 156 Y N 1.930 122.325 120.300 0.158 0.000 2.114 156 Y HA -0.353 4.175 4.550 -0.038 0.000 0.282 156 Y C 2.734 178.655 175.900 0.036 0.000 1.165 156 Y CA 2.451 60.578 58.100 0.045 0.000 1.148 156 Y CB -0.507 37.814 38.460 -0.231 0.000 0.972 156 Y HN 0.075 nan 8.280 nan 0.000 0.504 157 T N -0.014 114.675 114.554 0.226 0.000 2.746 157 T HA -0.194 4.133 4.350 -0.037 0.000 0.267 157 T C 1.820 176.570 174.700 0.083 0.000 1.039 157 T CA 1.587 63.769 62.100 0.136 0.000 1.142 157 T CB -0.305 68.668 68.868 0.174 0.000 0.866 157 T HN 0.139 nan 8.240 nan 0.000 0.444 158 R N 1.106 121.703 120.500 0.161 0.000 2.120 158 R HA 0.126 4.443 4.340 -0.037 0.000 0.234 158 R C 2.115 178.584 176.300 0.281 0.000 1.123 158 R CA 1.128 57.318 56.100 0.149 0.000 0.975 158 R CB -0.936 29.398 30.300 0.056 0.000 0.866 158 R HN 0.436 nan 8.270 nan 0.000 0.446 159 I N 0.230 120.886 120.570 0.144 0.000 2.226 159 I HA -0.185 3.962 4.170 -0.037 0.000 0.245 159 I C 1.577 177.581 176.117 -0.189 0.000 1.100 159 I CA 1.178 62.362 61.300 -0.193 0.000 1.374 159 I CB -0.536 37.188 38.000 -0.461 0.000 1.057 159 I HN 0.368 nan 8.210 nan 0.000 0.413 160 S N 0.000 115.596 115.700 -0.173 0.000 2.498 160 S HA 0.000 4.448 4.470 -0.037 0.000 0.327 160 S CA 0.000 58.114 58.200 -0.144 0.000 1.107 160 S CB 0.000 63.094 63.200 -0.176 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517