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 3non_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSHMAVQIGF LLFPEVQQLD LTGPHDVLAS LPDVQVHLIW KEPGPVVASS DATA SEQUENCE GLVLQATTSF ADCPPLDVIC IPGGTGVGAL MEDPQALAFI RQQAARARYV DATA SEQUENCE TSVXTGSLVL GAAGLLQGKR ATTHWAYHEL LAPLGAIPVH ERVVRDGNLL DATA SEQUENCE TGGGITAGID FALTLAAELF DAATAQRVQL QLEYAPAPPF NAGSPDTAPA DATA SEQUENCE SVVQQARQRA ADSLHKRREI TLRAAARLAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.908 3.960 -0.087 0.000 0.244 1 G C 0.000 174.922 174.900 0.036 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 S N 0.562 116.277 115.700 0.024 0.000 2.669 2 S HA 0.373 4.792 4.470 -0.087 0.000 0.270 2 S C 1.569 176.188 174.600 0.031 0.000 1.225 2 S CA 0.598 58.815 58.200 0.029 0.000 0.991 2 S CB 0.816 63.994 63.200 -0.037 0.000 0.987 2 S HN 0.667 nan 8.310 nan 0.000 0.552 3 H N 0.752 119.845 119.070 0.038 0.000 2.545 3 H HA 0.058 4.562 4.556 -0.086 0.000 0.282 3 H C 0.719 176.073 175.328 0.044 0.000 1.020 3 H CA 0.786 56.859 56.048 0.042 0.000 1.243 3 H CB -0.276 29.507 29.762 0.035 0.000 1.377 3 H HN 0.463 nan 8.280 nan 0.000 0.581 4 M N 1.212 120.559 119.600 -0.422 0.000 2.453 4 M HA 0.338 4.766 4.480 -0.087 0.000 0.239 4 M C 0.865 177.114 176.300 -0.084 0.000 1.151 4 M CA -0.383 54.763 55.300 -0.256 0.000 0.989 4 M CB -0.206 32.194 32.600 -0.333 0.000 1.548 4 M HN 0.209 nan 8.290 nan 0.000 0.479 5 A N 1.229 124.030 122.820 -0.032 0.000 2.520 5 A HA 0.310 4.578 4.320 -0.087 0.000 0.235 5 A C 0.497 178.109 177.584 0.048 0.000 1.065 5 A CA -0.270 51.781 52.037 0.024 0.000 0.764 5 A CB 0.198 19.220 19.000 0.037 0.000 1.002 5 A HN 0.160 nan 8.150 nan 0.000 0.502 6 V N 3.783 123.740 119.914 0.070 0.000 2.540 6 V HA 0.021 4.089 4.120 -0.087 0.000 0.297 6 V C 0.297 176.444 176.094 0.089 0.000 1.024 6 V CA 0.255 62.596 62.300 0.068 0.000 1.105 6 V CB 0.365 32.238 31.823 0.083 0.000 0.938 6 V HN 0.831 nan 8.190 nan 0.000 0.482 7 Q N 5.375 125.235 119.800 0.101 0.000 2.360 7 Q HA 0.526 4.814 4.340 -0.087 0.000 0.254 7 Q C -0.593 175.501 176.000 0.157 0.000 0.975 7 Q CA -0.010 55.895 55.803 0.169 0.000 0.912 7 Q CB 1.805 30.649 28.738 0.177 0.000 1.212 7 Q HN 0.645 nan 8.270 nan 0.000 0.452 8 I N 1.063 121.737 120.570 0.173 0.000 2.406 8 I HA 0.535 4.653 4.170 -0.087 0.000 0.290 8 I C 0.332 176.544 176.117 0.160 0.000 0.999 8 I CA -0.860 60.495 61.300 0.091 0.000 1.124 8 I CB 2.196 40.210 38.000 0.022 0.000 1.289 8 I HN 0.474 nan 8.210 nan 0.000 0.441 9 G N 5.748 114.598 108.800 0.082 0.000 2.590 9 G HA2 0.694 4.602 3.960 -0.087 0.000 0.310 9 G HA3 0.694 4.602 3.960 -0.087 0.000 0.310 9 G C -1.312 173.612 174.900 0.039 0.000 1.347 9 G CA -0.315 44.907 45.100 0.203 0.000 0.963 9 G HN 0.309 nan 8.290 nan 0.000 0.494 10 F N 1.671 121.779 119.950 0.264 0.000 2.421 10 F HA 0.377 4.852 4.527 -0.087 0.000 0.337 10 F C 0.456 176.414 175.800 0.264 0.000 1.105 10 F CA -1.101 57.044 58.000 0.241 0.000 1.049 10 F CB 1.945 41.062 39.000 0.196 0.000 1.139 10 F HN 0.020 nan 8.300 nan 0.000 0.479 11 L N 4.737 126.246 121.223 0.477 0.000 2.433 11 L HA 0.167 4.455 4.340 -0.087 0.000 0.275 11 L C -0.614 176.478 176.870 0.371 0.000 1.128 11 L CA -0.129 55.007 54.840 0.494 0.000 0.875 11 L CB 0.472 42.869 42.059 0.563 0.000 1.171 11 L HN 0.479 nan 8.230 nan 0.000 0.463 12 L N 7.852 129.207 121.223 0.221 0.000 2.319 12 L HA 0.582 4.870 4.340 -0.087 0.000 0.281 12 L C -0.777 175.826 176.870 -0.446 0.000 1.005 12 L CA -0.297 54.463 54.840 -0.134 0.000 0.828 12 L CB 1.130 43.130 42.059 -0.098 0.000 1.227 12 L HN 0.351 nan 8.230 nan 0.000 0.415 13 F N 3.306 122.853 119.950 -0.671 0.000 2.599 13 F HA 0.876 5.350 4.527 -0.088 0.000 0.311 13 F C -2.711 172.665 175.800 -0.708 0.000 1.076 13 F CA -3.038 54.211 58.000 -1.252 0.000 0.937 13 F CB 0.423 38.798 39.000 -1.043 0.000 1.282 13 F HN 0.263 nan 8.300 nan 0.000 0.460 14 P HA 0.075 nan 4.420 nan 0.000 0.262 14 P C -0.481 176.778 177.300 -0.068 0.000 1.182 14 P CA 0.844 63.822 63.100 -0.203 0.000 0.761 14 P CB 0.326 31.983 31.700 -0.072 0.000 0.795 15 E N -1.285 118.843 120.200 -0.120 0.000 3.181 15 E HA -0.161 4.137 4.350 -0.087 0.000 0.293 15 E C 0.219 176.760 176.600 -0.099 0.000 0.936 15 E CA 0.350 56.709 56.400 -0.068 0.000 0.975 15 E CB -2.216 27.489 29.700 0.007 0.000 1.496 15 E HN 0.340 nan 8.360 nan 0.000 0.429 16 V N 0.878 120.560 119.914 -0.386 0.000 2.901 16 V HA -0.017 4.051 4.120 -0.087 0.000 0.307 16 V C 0.799 176.727 176.094 -0.276 0.000 1.084 16 V CA 0.604 62.542 62.300 -0.603 0.000 1.184 16 V CB 1.185 32.362 31.823 -1.076 0.000 0.941 16 V HN 0.302 nan 8.190 nan 0.000 0.493 17 Q N 3.641 123.334 119.800 -0.179 0.000 2.369 17 Q HA 0.196 4.484 4.340 -0.087 0.000 0.247 17 Q C 0.905 176.827 176.000 -0.130 0.000 1.083 17 Q CA 0.347 56.087 55.803 -0.105 0.000 0.905 17 Q CB 1.256 29.972 28.738 -0.037 0.000 1.305 17 Q HN 0.896 nan 8.270 nan 0.000 0.465 18 Q N 3.366 123.083 119.800 -0.138 0.000 2.135 18 Q HA -0.198 4.090 4.340 -0.087 0.000 0.204 18 Q C 1.095 177.020 176.000 -0.125 0.000 0.981 18 Q CA 1.578 57.284 55.803 -0.161 0.000 0.856 18 Q CB -0.453 28.194 28.738 -0.153 0.000 0.902 18 Q HN 0.651 nan 8.270 nan 0.000 0.425 19 L N 1.116 122.295 121.223 -0.073 0.000 2.201 19 L HA -0.107 4.181 4.340 -0.087 0.000 0.212 19 L C 0.879 177.733 176.870 -0.027 0.000 1.105 19 L CA 1.806 56.619 54.840 -0.045 0.000 0.775 19 L CB -0.662 41.392 42.059 -0.009 0.000 0.913 19 L HN 0.146 nan 8.230 nan 0.000 0.440 20 D N -0.653 119.735 120.400 -0.020 0.000 2.182 20 D HA -0.230 4.359 4.640 -0.087 0.000 0.201 20 D C 2.156 178.466 176.300 0.016 0.000 0.986 20 D CA 1.574 55.584 54.000 0.017 0.000 0.847 20 D CB -0.020 40.793 40.800 0.022 0.000 0.942 20 D HN 0.437 nan 8.370 nan 0.000 0.467 21 L N 0.070 121.237 121.223 -0.093 0.000 2.189 21 L HA -0.046 4.242 4.340 -0.087 0.000 0.199 21 L C 2.281 178.948 176.870 -0.337 0.000 1.074 21 L CA 1.266 55.944 54.840 -0.270 0.000 0.783 21 L CB -0.430 41.438 42.059 -0.317 0.000 0.955 21 L HN 0.054 nan 8.230 nan 0.000 0.460 22 T N -3.156 111.262 114.554 -0.227 0.000 2.951 22 T HA -0.020 4.278 4.350 -0.087 0.000 0.268 22 T C 1.804 176.453 174.700 -0.085 0.000 1.073 22 T CA 0.726 62.710 62.100 -0.193 0.000 1.134 22 T CB -0.858 67.904 68.868 -0.175 0.000 0.884 22 T HN 0.416 nan 8.240 nan 0.000 0.479 23 G N 2.738 111.511 108.800 -0.046 0.000 2.453 23 G HA2 -0.045 3.864 3.960 -0.087 0.000 0.215 23 G HA3 -0.045 3.864 3.960 -0.087 0.000 0.215 23 G C -0.517 174.404 174.900 0.035 0.000 1.201 23 G CA 0.674 45.769 45.100 -0.009 0.000 0.784 23 G HN 0.443 nan 8.290 nan 0.000 0.545 24 P HA -0.147 nan 4.420 nan 0.000 0.216 24 P C 1.622 179.054 177.300 0.219 0.000 1.150 24 P CA 1.273 64.519 63.100 0.244 0.000 0.837 24 P CB -0.155 31.864 31.700 0.533 0.000 0.786 25 H N -0.128 118.901 119.070 -0.068 0.000 2.321 25 H HA -0.141 4.362 4.556 -0.087 0.000 0.300 25 H C 1.472 176.794 175.328 -0.010 0.000 1.087 25 H CA 1.857 57.854 56.048 -0.086 0.000 1.319 25 H CB -0.571 28.985 29.762 -0.344 0.000 1.379 25 H HN -0.017 nan 8.280 nan 0.000 0.501 26 D N -0.222 120.271 120.400 0.156 0.000 2.219 26 D HA -0.090 4.498 4.640 -0.087 0.000 0.205 26 D C 2.476 178.792 176.300 0.028 0.000 0.970 26 D CA 0.549 54.606 54.000 0.095 0.000 0.851 26 D CB 0.101 40.924 40.800 0.038 0.000 0.943 26 D HN 0.191 nan 8.370 nan 0.000 0.488 27 V N 0.515 120.437 119.914 0.013 0.000 2.244 27 V HA -0.206 3.862 4.120 -0.087 0.000 0.244 27 V C 2.614 178.695 176.094 -0.021 0.000 1.042 27 V CA 1.194 63.481 62.300 -0.021 0.000 1.006 27 V CB -0.448 31.352 31.823 -0.038 0.000 0.641 27 V HN 0.222 nan 8.190 nan 0.000 0.446 28 L N 0.221 121.449 121.223 0.007 0.000 2.156 28 L HA -0.054 4.234 4.340 -0.087 0.000 0.208 28 L C 2.588 179.435 176.870 -0.039 0.000 1.095 28 L CA 1.294 56.135 54.840 0.000 0.000 0.770 28 L CB -0.753 41.342 42.059 0.059 0.000 0.914 28 L HN 0.352 nan 8.230 nan 0.000 0.439 29 A N -0.805 121.971 122.820 -0.074 0.000 2.172 29 A HA -0.103 4.165 4.320 -0.087 0.000 0.216 29 A C 2.338 179.890 177.584 -0.054 0.000 1.154 29 A CA 1.386 53.373 52.037 -0.083 0.000 0.701 29 A CB -0.358 18.595 19.000 -0.079 0.000 0.789 29 A HN 0.360 nan 8.150 nan 0.000 0.465 30 S N -0.471 115.195 115.700 -0.057 0.000 2.527 30 S HA 0.212 4.630 4.470 -0.087 0.000 0.222 30 S C 0.641 175.162 174.600 -0.130 0.000 0.985 30 S CA -0.022 58.135 58.200 -0.073 0.000 0.921 30 S CB -0.286 62.876 63.200 -0.062 0.000 0.772 30 S HN 0.492 nan 8.310 nan 0.000 0.529 31 L N 1.925 123.048 121.223 -0.166 0.000 2.456 31 L HA 0.336 4.624 4.340 -0.087 0.000 0.257 31 L C -2.409 174.259 176.870 -0.337 0.000 1.162 31 L CA -2.395 52.237 54.840 -0.346 0.000 0.808 31 L CB -0.167 41.681 42.059 -0.351 0.000 1.136 31 L HN -0.112 nan 8.230 nan 0.000 0.466 32 P HA 0.035 nan 4.420 nan 0.000 0.271 32 P C -0.673 176.598 177.300 -0.050 0.000 1.220 32 P CA 0.017 62.961 63.100 -0.260 0.000 0.768 32 P CB 0.342 31.879 31.700 -0.272 0.000 0.848 33 D N 1.155 121.552 120.400 -0.005 0.000 2.802 33 D HA -0.139 4.449 4.640 -0.087 0.000 0.229 33 D C -0.551 175.800 176.300 0.085 0.000 1.203 33 D CA 0.653 54.678 54.000 0.041 0.000 0.712 33 D CB -0.695 40.135 40.800 0.050 0.000 0.973 33 D HN 0.123 nan 8.370 nan 0.000 0.407 34 V N -0.818 119.129 119.914 0.055 0.000 2.919 34 V HA 0.792 4.860 4.120 -0.087 0.000 0.316 34 V C -0.199 175.905 176.094 0.016 0.000 1.077 34 V CA -0.804 61.534 62.300 0.064 0.000 0.977 34 V CB 2.162 34.026 31.823 0.070 0.000 1.039 34 V HN 0.249 nan 8.190 nan 0.000 0.441 35 Q N 1.570 121.375 119.800 0.008 0.000 2.292 35 Q HA 0.698 4.986 4.340 -0.087 0.000 0.270 35 Q C -2.018 173.905 176.000 -0.128 0.000 1.024 35 Q CA -0.611 55.151 55.803 -0.068 0.000 0.768 35 Q CB 2.376 31.083 28.738 -0.052 0.000 1.250 35 Q HN 0.839 nan 8.270 nan 0.000 0.447 36 V N 4.592 124.401 119.914 -0.174 0.000 2.384 36 V HA 0.406 4.474 4.120 -0.087 0.000 0.287 36 V C -0.419 175.614 176.094 -0.102 0.000 1.020 36 V CA -0.738 61.519 62.300 -0.072 0.000 0.850 36 V CB 1.317 33.076 31.823 -0.108 0.000 0.987 36 V HN 0.766 nan 8.190 nan 0.000 0.436 37 H N 5.052 124.249 119.070 0.212 0.000 2.479 37 H HA 0.590 5.094 4.556 -0.087 0.000 0.335 37 H C -0.788 174.709 175.328 0.282 0.000 1.142 37 H CA -0.565 55.609 56.048 0.211 0.000 1.234 37 H CB 2.372 32.243 29.762 0.182 0.000 1.503 37 H HN 0.418 nan 8.280 nan 0.000 0.510 38 L N 4.509 125.928 121.223 0.326 0.000 2.316 38 L HA 0.412 4.700 4.340 -0.087 0.000 0.280 38 L C -0.392 176.588 176.870 0.184 0.000 1.006 38 L CA -0.487 54.508 54.840 0.259 0.000 0.836 38 L CB 1.053 43.199 42.059 0.145 0.000 1.221 38 L HN 0.346 nan 8.230 nan 0.000 0.418 39 I N 3.174 123.857 120.570 0.189 0.000 2.378 39 I HA 0.459 4.577 4.170 -0.087 0.000 0.291 39 I C -0.409 175.711 176.117 0.005 0.000 0.992 39 I CA -0.127 61.193 61.300 0.033 0.000 1.154 39 I CB 1.820 39.828 38.000 0.014 0.000 1.315 39 I HN 0.629 nan 8.210 nan 0.000 0.448 40 W N 5.065 126.027 121.300 -0.563 0.000 3.163 40 W HA 0.288 4.897 4.660 -0.085 0.000 0.395 40 W C 0.196 176.115 176.519 -1.001 0.000 1.100 40 W CA -0.659 56.250 57.345 -0.726 0.000 1.134 40 W CB 1.468 30.762 29.460 -0.278 0.000 1.496 40 W HN 0.341 nan 8.180 nan 0.000 0.605 41 K N 0.316 119.861 120.400 -1.424 0.000 2.147 41 K HA -0.111 4.157 4.320 -0.087 0.000 0.205 41 K C 0.070 176.392 176.600 -0.465 0.000 1.049 41 K CA 1.371 57.088 56.287 -0.950 0.000 0.936 41 K CB 0.066 32.069 32.500 -0.828 0.000 0.722 41 K HN 0.111 nan 8.250 nan 0.000 0.446 42 E N -0.944 119.083 120.200 -0.290 0.000 2.407 42 E HA 0.278 4.576 4.350 -0.087 0.000 0.279 42 E C -2.860 173.710 176.600 -0.049 0.000 1.012 42 E CA -2.290 54.031 56.400 -0.132 0.000 0.800 42 E CB 1.913 31.571 29.700 -0.071 0.000 1.276 42 E HN -0.231 nan 8.360 nan 0.000 0.452 43 P HA 0.397 nan 4.420 nan 0.000 0.269 43 P C -0.043 177.268 177.300 0.019 0.000 1.215 43 P CA 0.345 63.448 63.100 0.005 0.000 0.780 43 P CB 0.570 32.274 31.700 0.007 0.000 0.898 44 G N 1.394 110.208 108.800 0.023 0.000 2.359 44 G HA2 0.102 4.010 3.960 -0.087 0.000 0.303 44 G HA3 0.102 4.010 3.960 -0.087 0.000 0.303 44 G C -3.320 171.585 174.900 0.009 0.000 1.293 44 G CA -0.939 44.171 45.100 0.016 0.000 0.964 44 G HN 0.417 nan 8.290 nan 0.000 0.531 45 P HA 0.489 nan 4.420 nan 0.000 0.271 45 P C -0.511 176.768 177.300 -0.035 0.000 1.216 45 P CA -0.072 63.012 63.100 -0.026 0.000 0.771 45 P CB 1.559 33.244 31.700 -0.024 0.000 0.864 46 V N 4.011 123.874 119.914 -0.084 0.000 2.525 46 V HA 0.183 4.251 4.120 -0.087 0.000 0.299 46 V C 0.123 176.122 176.094 -0.158 0.000 1.034 46 V CA -0.820 61.393 62.300 -0.145 0.000 0.863 46 V CB 2.321 33.994 31.823 -0.251 0.000 0.999 46 V HN 0.241 nan 8.190 nan 0.000 0.423 47 V N 4.315 124.145 119.914 -0.140 0.000 2.406 47 V HA 0.669 4.738 4.120 -0.087 0.000 0.272 47 V C 0.847 176.848 176.094 -0.155 0.000 1.043 47 V CA -0.251 61.976 62.300 -0.122 0.000 0.915 47 V CB 1.263 33.039 31.823 -0.079 0.000 0.988 47 V HN 1.019 nan 8.190 nan 0.000 0.466 48 A N 4.025 126.748 122.820 -0.162 0.000 2.327 48 A HA 0.404 4.672 4.320 -0.087 0.000 0.255 48 A C 1.660 179.172 177.584 -0.119 0.000 1.099 48 A CA 0.348 52.279 52.037 -0.176 0.000 0.801 48 A CB 0.229 19.124 19.000 -0.175 0.000 1.062 48 A HN 1.188 nan 8.150 nan 0.000 0.496 49 S N -0.080 115.555 115.700 -0.109 0.000 2.419 49 S HA -0.178 4.240 4.470 -0.087 0.000 0.235 49 S C 1.644 176.213 174.600 -0.052 0.000 1.019 49 S CA 1.724 59.884 58.200 -0.067 0.000 0.982 49 S CB -0.793 62.375 63.200 -0.054 0.000 0.789 49 S HN 1.469 nan 8.310 nan 0.000 0.490 50 S N 0.186 115.851 115.700 -0.057 0.000 2.527 50 S HA 0.438 4.856 4.470 -0.087 0.000 0.222 50 S C 1.700 176.274 174.600 -0.043 0.000 0.985 50 S CA 0.585 58.759 58.200 -0.043 0.000 0.921 50 S CB -0.519 62.655 63.200 -0.043 0.000 0.772 50 S HN 1.466 nan 8.310 nan 0.000 0.529 51 G N 0.792 109.560 108.800 -0.054 0.000 2.213 51 G HA2 -0.245 3.663 3.960 -0.087 0.000 0.236 51 G HA3 -0.245 3.663 3.960 -0.087 0.000 0.236 51 G C -0.034 174.831 174.900 -0.059 0.000 0.991 51 G CA 0.035 45.104 45.100 -0.050 0.000 0.629 51 G HN 0.675 nan 8.290 nan 0.000 0.517 52 L N 2.087 123.269 121.223 -0.068 0.000 2.499 52 L HA 0.536 4.824 4.340 -0.087 0.000 0.273 52 L C 0.513 177.327 176.870 -0.092 0.000 1.195 52 L CA -0.470 54.325 54.840 -0.075 0.000 0.882 52 L CB 0.885 42.896 42.059 -0.080 0.000 1.133 52 L HN 0.040 nan 8.230 nan 0.000 0.483 53 V N 6.851 126.714 119.914 -0.085 0.000 2.407 53 V HA 0.320 4.389 4.120 -0.087 0.000 0.278 53 V C 0.445 176.476 176.094 -0.105 0.000 1.037 53 V CA -0.381 61.865 62.300 -0.090 0.000 0.900 53 V CB 1.187 32.969 31.823 -0.067 0.000 0.983 53 V HN 0.642 nan 8.190 nan 0.000 0.459 54 L N 3.812 124.958 121.223 -0.127 0.000 2.335 54 L HA 0.647 4.935 4.340 -0.087 0.000 0.268 54 L C -0.165 176.641 176.870 -0.106 0.000 1.016 54 L CA -0.642 54.116 54.840 -0.136 0.000 0.805 54 L CB 1.534 43.485 42.059 -0.180 0.000 1.311 54 L HN 0.572 nan 8.230 nan 0.000 0.456 55 Q N 0.793 120.538 119.800 -0.091 0.000 2.290 55 Q HA 0.550 4.838 4.340 -0.087 0.000 0.269 55 Q C -1.043 174.941 176.000 -0.027 0.000 1.016 55 Q CA -0.660 55.112 55.803 -0.052 0.000 0.754 55 Q CB 2.024 30.738 28.738 -0.040 0.000 1.247 55 Q HN 0.722 nan 8.270 nan 0.000 0.451 56 A N 2.209 125.027 122.820 -0.004 0.000 2.477 56 A HA 0.225 4.494 4.320 -0.087 0.000 0.246 56 A C 0.974 178.583 177.584 0.041 0.000 1.078 56 A CA 0.428 52.486 52.037 0.035 0.000 0.770 56 A CB 0.345 19.386 19.000 0.068 0.000 1.011 56 A HN 0.898 nan 8.150 nan 0.000 0.494 57 T N -1.062 113.534 114.554 0.071 0.000 3.044 57 T HA 0.319 4.617 4.350 -0.087 0.000 0.250 57 T C 0.589 175.341 174.700 0.087 0.000 1.081 57 T CA 0.816 62.967 62.100 0.084 0.000 1.040 57 T CB -0.038 68.901 68.868 0.118 0.000 0.962 57 T HN 0.925 nan 8.240 nan 0.000 0.506 58 T N 1.382 115.974 114.554 0.062 0.000 2.885 58 T HA 0.523 4.821 4.350 -0.087 0.000 0.322 58 T C -0.733 173.912 174.700 -0.092 0.000 1.387 58 T CA -0.302 61.809 62.100 0.018 0.000 1.041 58 T CB 1.753 70.658 68.868 0.062 0.000 1.287 58 T HN 0.421 nan 8.240 nan 0.000 0.491 59 S N 2.498 118.123 115.700 -0.124 0.000 2.600 59 S HA 0.388 4.806 4.470 -0.087 0.000 0.265 59 S C 1.206 175.644 174.600 -0.269 0.000 1.325 59 S CA -0.437 57.611 58.200 -0.254 0.000 1.002 59 S CB 0.037 63.145 63.200 -0.153 0.000 0.921 59 S HN 0.532 nan 8.310 nan 0.000 0.554 60 F N 1.197 120.957 119.950 -0.316 0.000 2.063 60 F HA -0.115 4.360 4.527 -0.087 0.000 0.298 60 F C 2.873 178.621 175.800 -0.087 0.000 1.109 60 F CA 1.607 59.327 58.000 -0.466 0.000 1.212 60 F CB -1.529 37.219 39.000 -0.420 0.000 0.973 60 F HN 0.770 nan 8.300 nan 0.000 0.480 61 A N -0.657 122.247 122.820 0.140 0.000 1.972 61 A HA -0.150 4.118 4.320 -0.087 0.000 0.219 61 A C 1.713 179.353 177.584 0.094 0.000 1.169 61 A CA 1.956 54.066 52.037 0.122 0.000 0.635 61 A CB -0.628 18.412 19.000 0.066 0.000 0.810 61 A HN 0.330 nan 8.150 nan 0.000 0.446 62 D N -1.378 119.055 120.400 0.055 0.000 2.349 62 D HA 0.086 4.674 4.640 -0.087 0.000 0.214 62 D C 0.321 176.646 176.300 0.041 0.000 1.063 62 D CA -0.036 53.989 54.000 0.042 0.000 0.847 62 D CB -0.410 40.403 40.800 0.022 0.000 0.933 62 D HN 0.332 nan 8.370 nan 0.000 0.513 63 C N 2.803 122.145 119.300 0.070 0.000 2.648 63 C HA 0.217 4.625 4.460 -0.087 0.000 0.419 63 C C -1.886 173.110 174.990 0.010 0.000 1.352 63 C CA -1.301 57.732 59.018 0.025 0.000 1.816 63 C CB -0.053 27.805 27.740 0.198 0.000 2.598 63 C HN 0.076 nan 8.230 nan 0.000 0.598 64 P HA 0.240 nan 4.420 nan 0.000 0.271 64 P C -2.594 174.690 177.300 -0.027 0.000 1.233 64 P CA -0.826 62.242 63.100 -0.053 0.000 0.789 64 P CB -0.283 31.384 31.700 -0.056 0.000 0.951 65 P HA 0.073 nan 4.420 nan 0.000 0.264 65 P C -0.652 176.642 177.300 -0.008 0.000 1.193 65 P CA 0.656 63.745 63.100 -0.019 0.000 0.763 65 P CB 0.196 31.888 31.700 -0.014 0.000 0.810 66 L N 3.377 124.587 121.223 -0.021 0.000 2.307 66 L HA 0.261 4.549 4.340 -0.087 0.000 0.282 66 L C 1.293 178.164 176.870 0.002 0.000 1.051 66 L CA -0.376 54.472 54.840 0.013 0.000 0.804 66 L CB 1.066 43.139 42.059 0.022 0.000 1.197 66 L HN 0.348 nan 8.230 nan 0.000 0.431 67 D N 1.237 121.653 120.400 0.026 0.000 2.194 67 D HA 0.011 4.599 4.640 -0.087 0.000 0.204 67 D C 0.150 176.474 176.300 0.040 0.000 0.964 67 D CA 1.280 55.289 54.000 0.016 0.000 0.846 67 D CB 0.680 41.494 40.800 0.024 0.000 0.962 67 D HN 0.145 nan 8.370 nan 0.000 0.490 68 V N 1.642 121.588 119.914 0.053 0.000 2.577 68 V HA 0.355 4.423 4.120 -0.087 0.000 0.303 68 V C -0.333 175.772 176.094 0.018 0.000 1.042 68 V CA -0.829 61.509 62.300 0.064 0.000 0.872 68 V CB 2.871 34.726 31.823 0.053 0.000 0.998 68 V HN -0.062 nan 8.190 nan 0.000 0.423 69 I N 4.272 124.856 120.570 0.022 0.000 2.441 69 I HA 0.722 4.840 4.170 -0.087 0.000 0.295 69 I C -0.898 175.218 176.117 -0.002 0.000 0.994 69 I CA -0.230 61.078 61.300 0.014 0.000 1.144 69 I CB 1.367 39.382 38.000 0.025 0.000 1.314 69 I HN 0.794 nan 8.210 nan 0.000 0.445 70 C N 8.694 127.956 119.300 -0.064 0.000 2.446 70 C HA 0.564 4.972 4.460 -0.087 0.000 0.329 70 C C -0.829 174.228 174.990 0.112 0.000 1.166 70 C CA -0.687 58.302 59.018 -0.048 0.000 1.341 70 C CB 0.682 28.252 27.740 -0.284 0.000 1.970 70 C HN 0.575 nan 8.230 nan 0.000 0.452 71 I N 8.559 129.209 120.570 0.133 0.000 2.307 71 I HA 0.396 4.514 4.170 -0.087 0.000 0.289 71 I C -1.800 174.444 176.117 0.212 0.000 1.021 71 I CA -2.651 58.778 61.300 0.216 0.000 1.224 71 I CB 0.934 39.025 38.000 0.151 0.000 1.376 71 I HN 0.486 nan 8.210 nan 0.000 0.470 72 P HA 0.301 nan 4.420 nan 0.000 0.277 72 P C 0.077 177.550 177.300 0.287 0.000 1.271 72 P CA -0.030 63.199 63.100 0.214 0.000 0.795 72 P CB 1.521 33.293 31.700 0.120 0.000 1.101 73 G N -2.040 106.868 108.800 0.180 0.000 2.828 73 G HA2 0.714 4.622 3.960 -0.087 0.000 0.244 73 G HA3 0.714 4.622 3.960 -0.087 0.000 0.244 73 G C -0.240 174.766 174.900 0.177 0.000 1.365 73 G CA -0.617 44.591 45.100 0.181 0.000 1.041 73 G HN 0.837 nan 8.290 nan 0.000 0.560 74 G N -2.838 106.003 108.800 0.068 0.000 2.354 74 G HA2 0.245 4.153 3.960 -0.087 0.000 0.582 74 G HA3 0.245 4.153 3.960 -0.087 0.000 0.582 74 G C 0.689 175.591 174.900 0.004 0.000 1.316 74 G CA 0.492 45.606 45.100 0.023 0.000 0.995 74 G HN 0.935 nan 8.290 nan 0.000 0.573 75 T N 0.531 115.079 114.554 -0.010 0.000 2.685 75 T HA -0.102 4.196 4.350 -0.087 0.000 0.268 75 T C 2.534 177.242 174.700 0.014 0.000 1.034 75 T CA 2.884 64.972 62.100 -0.019 0.000 1.149 75 T CB -0.659 68.204 68.868 -0.007 0.000 0.860 75 T HN 1.549 nan 8.240 nan 0.000 0.449 76 G N 0.465 109.341 108.800 0.127 0.000 2.559 76 G HA2 -0.079 3.829 3.960 -0.087 0.000 0.216 76 G HA3 -0.079 3.829 3.960 -0.087 0.000 0.216 76 G C 1.584 176.452 174.900 -0.053 0.000 1.126 76 G CA 0.316 45.517 45.100 0.169 0.000 0.778 76 G HN 0.439 nan 8.290 nan 0.000 0.543 77 V N 1.394 121.247 119.914 -0.102 0.000 2.392 77 V HA -0.119 3.949 4.120 -0.087 0.000 0.249 77 V C 3.087 179.059 176.094 -0.204 0.000 1.059 77 V CA 1.992 64.127 62.300 -0.275 0.000 1.051 77 V CB -0.783 30.916 31.823 -0.207 0.000 0.658 77 V HN 0.431 nan 8.190 nan 0.000 0.455 78 G N -0.346 108.372 108.800 -0.137 0.000 2.446 78 G HA2 -0.263 3.645 3.960 -0.087 0.000 0.217 78 G HA3 -0.263 3.645 3.960 -0.087 0.000 0.217 78 G C 1.771 176.630 174.900 -0.069 0.000 1.168 78 G CA 1.114 46.158 45.100 -0.093 0.000 0.771 78 G HN 0.618 nan 8.290 nan 0.000 0.551 79 A N 0.157 122.945 122.820 -0.053 0.000 1.898 79 A HA 0.107 4.375 4.320 -0.087 0.000 0.216 79 A C 2.355 179.921 177.584 -0.029 0.000 1.181 79 A CA 1.563 53.590 52.037 -0.016 0.000 0.620 79 A CB -0.440 18.579 19.000 0.031 0.000 0.819 79 A HN 0.374 nan 8.150 nan 0.000 0.442 80 L N -0.590 120.567 121.223 -0.110 0.000 2.131 80 L HA -0.060 4.228 4.340 -0.087 0.000 0.210 80 L C 2.410 179.227 176.870 -0.087 0.000 1.092 80 L CA 1.660 56.430 54.840 -0.116 0.000 0.759 80 L CB -0.423 41.398 42.059 -0.397 0.000 0.903 80 L HN 0.419 nan 8.230 nan 0.000 0.435 81 M N -1.230 118.308 119.600 -0.102 0.000 2.549 81 M HA -0.120 4.308 4.480 -0.087 0.000 0.260 81 M C 0.547 176.818 176.300 -0.047 0.000 1.076 81 M CA 1.231 56.485 55.300 -0.076 0.000 1.090 81 M CB -0.047 32.506 32.600 -0.079 0.000 1.418 81 M HN 0.235 nan 8.290 nan 0.000 0.486 82 E N -0.464 119.716 120.200 -0.034 0.000 2.995 82 E HA 0.069 4.367 4.350 -0.087 0.000 0.203 82 E C -0.581 176.013 176.600 -0.011 0.000 0.980 82 E CA -0.133 56.255 56.400 -0.021 0.000 1.172 82 E CB 0.463 30.155 29.700 -0.014 0.000 1.088 82 E HN 0.106 nan 8.360 nan 0.000 0.463 83 D N 1.559 121.953 120.400 -0.009 0.000 2.467 83 D HA 0.139 4.727 4.640 -0.087 0.000 0.220 83 D C -1.857 174.421 176.300 -0.037 0.000 1.103 83 D CA -2.414 51.586 54.000 -0.001 0.000 0.886 83 D CB 1.530 42.361 40.800 0.051 0.000 1.025 83 D HN -0.105 nan 8.370 nan 0.000 0.514 84 P HA -0.128 nan 4.420 nan 0.000 0.220 84 P C 1.290 178.531 177.300 -0.099 0.000 1.148 84 P CA 0.852 63.916 63.100 -0.060 0.000 0.803 84 P CB 0.363 32.035 31.700 -0.046 0.000 0.782 85 Q N -0.177 119.553 119.800 -0.116 0.000 2.046 85 Q HA -0.153 4.135 4.340 -0.087 0.000 0.200 85 Q C 2.026 177.776 176.000 -0.417 0.000 0.975 85 Q CA 1.809 57.495 55.803 -0.195 0.000 0.836 85 Q CB -0.626 28.035 28.738 -0.129 0.000 0.896 85 Q HN 0.104 nan 8.270 nan 0.000 0.428 86 A N 0.861 123.467 122.820 -0.356 0.000 1.902 86 A HA -0.136 4.132 4.320 -0.087 0.000 0.217 86 A C 2.076 179.534 177.584 -0.209 0.000 1.181 86 A CA 1.207 52.997 52.037 -0.411 0.000 0.623 86 A CB -0.716 18.307 19.000 0.038 0.000 0.818 86 A HN 0.454 nan 8.150 nan 0.000 0.443 87 L N -0.818 120.333 121.223 -0.120 0.000 2.083 87 L HA -0.182 4.106 4.340 -0.087 0.000 0.209 87 L C 3.092 179.907 176.870 -0.093 0.000 1.083 87 L CA 1.008 55.802 54.840 -0.077 0.000 0.752 87 L CB -0.633 41.389 42.059 -0.061 0.000 0.899 87 L HN 0.443 nan 8.230 nan 0.000 0.433 88 A N 0.089 122.838 122.820 -0.118 0.000 1.902 88 A HA -0.272 3.996 4.320 -0.087 0.000 0.217 88 A C 2.187 179.704 177.584 -0.112 0.000 1.181 88 A CA 1.565 53.538 52.037 -0.106 0.000 0.623 88 A CB -0.838 18.103 19.000 -0.098 0.000 0.818 88 A HN 0.407 nan 8.150 nan 0.000 0.443 89 F N 0.764 120.514 119.950 -0.334 0.000 2.095 89 F HA -0.181 4.294 4.527 -0.087 0.000 0.298 89 F C 1.934 177.638 175.800 -0.160 0.000 1.104 89 F CA 1.841 59.656 58.000 -0.307 0.000 1.232 89 F CB -0.259 38.344 39.000 -0.662 0.000 0.987 89 F HN 0.190 nan 8.300 nan 0.000 0.475 90 I N 0.202 120.701 120.570 -0.118 0.000 2.226 90 I HA -0.310 3.808 4.170 -0.087 0.000 0.245 90 I C 2.589 178.595 176.117 -0.185 0.000 1.100 90 I CA 1.425 62.644 61.300 -0.134 0.000 1.374 90 I CB -0.530 37.475 38.000 0.007 0.000 1.057 90 I HN 0.093 nan 8.210 nan 0.000 0.413 91 R N 0.413 120.826 120.500 -0.143 0.000 2.081 91 R HA -0.205 4.083 4.340 -0.087 0.000 0.235 91 R C 2.347 178.553 176.300 -0.158 0.000 1.131 91 R CA 1.528 57.553 56.100 -0.125 0.000 0.960 91 R CB -0.374 29.870 30.300 -0.093 0.000 0.856 91 R HN 0.491 nan 8.270 nan 0.000 0.436 92 Q N 0.026 119.705 119.800 -0.202 0.000 2.050 92 Q HA -0.180 4.108 4.340 -0.087 0.000 0.202 92 Q C 2.274 178.130 176.000 -0.241 0.000 0.980 92 Q CA 1.270 56.953 55.803 -0.199 0.000 0.840 92 Q CB 0.028 28.648 28.738 -0.198 0.000 0.898 92 Q HN 0.298 nan 8.270 nan 0.000 0.424 93 Q N -0.169 119.402 119.800 -0.383 0.000 2.079 93 Q HA -0.066 4.222 4.340 -0.087 0.000 0.200 93 Q C 2.110 177.990 176.000 -0.201 0.000 0.974 93 Q CA 1.354 56.949 55.803 -0.347 0.000 0.840 93 Q CB -0.266 28.147 28.738 -0.541 0.000 0.898 93 Q HN 0.383 nan 8.270 nan 0.000 0.430 94 A N 1.078 123.794 122.820 -0.174 0.000 2.019 94 A HA -0.043 4.225 4.320 -0.087 0.000 0.219 94 A C 2.277 179.804 177.584 -0.096 0.000 1.164 94 A CA 1.498 53.471 52.037 -0.108 0.000 0.644 94 A CB -0.468 18.481 19.000 -0.085 0.000 0.805 94 A HN 0.346 nan 8.150 nan 0.000 0.449 95 A N -0.620 122.138 122.820 -0.104 0.000 2.019 95 A HA -0.096 4.172 4.320 -0.087 0.000 0.219 95 A C 2.158 179.694 177.584 -0.081 0.000 1.164 95 A CA 1.504 53.490 52.037 -0.085 0.000 0.644 95 A CB -0.223 18.727 19.000 -0.083 0.000 0.805 95 A HN 0.536 nan 8.150 nan 0.000 0.449 96 R N -1.741 118.705 120.500 -0.090 0.000 2.487 96 R HA 0.351 4.639 4.340 -0.087 0.000 0.272 96 R C 0.480 176.729 176.300 -0.086 0.000 0.928 96 R CA 0.374 56.425 56.100 -0.081 0.000 1.077 96 R CB 0.444 30.700 30.300 -0.073 0.000 1.265 96 R HN 0.376 nan 8.270 nan 0.000 0.537 97 A N 1.231 123.998 122.820 -0.089 0.000 2.445 97 A HA 0.105 4.373 4.320 -0.087 0.000 0.242 97 A C 0.994 178.506 177.584 -0.120 0.000 1.075 97 A CA -0.150 51.839 52.037 -0.080 0.000 0.777 97 A CB 0.513 19.480 19.000 -0.055 0.000 1.013 97 A HN 0.256 nan 8.150 nan 0.000 0.493 98 R N 0.046 120.462 120.500 -0.140 0.000 2.090 98 R HA -0.022 4.266 4.340 -0.087 0.000 0.228 98 R C -0.766 175.183 176.300 -0.584 0.000 1.110 98 R CA 1.210 57.119 56.100 -0.319 0.000 0.973 98 R CB -0.060 30.085 30.300 -0.259 0.000 0.869 98 R HN 0.733 nan 8.270 nan 0.000 0.440 99 Y N -1.093 119.193 120.300 -0.024 0.000 2.442 99 Y HA 0.378 4.876 4.550 -0.086 0.000 0.344 99 Y C -0.822 175.081 175.900 0.005 0.000 0.976 99 Y CA -1.038 57.061 58.100 -0.002 0.000 1.040 99 Y CB 2.399 40.865 38.460 0.011 0.000 1.228 99 Y HN -0.350 nan 8.280 nan 0.000 0.451 100 V N 3.121 123.133 119.914 0.163 0.000 2.357 100 V HA 0.678 4.746 4.120 -0.087 0.000 0.284 100 V C -0.241 175.930 176.094 0.128 0.000 1.018 100 V CA -0.501 61.857 62.300 0.097 0.000 0.841 100 V CB 1.269 33.113 31.823 0.035 0.000 0.991 100 V HN 0.901 nan 8.190 nan 0.000 0.437 101 T N 1.313 115.933 114.554 0.110 0.000 2.864 101 T HA 0.905 5.203 4.350 -0.087 0.000 0.299 101 T C -0.498 174.188 174.700 -0.024 0.000 1.166 101 T CA -0.312 61.853 62.100 0.107 0.000 1.007 101 T CB 2.312 71.373 68.868 0.322 0.000 1.219 101 T HN 0.977 nan 8.240 nan 0.000 0.506 102 S N -0.269 115.312 115.700 -0.200 0.000 2.587 102 S HA 0.790 5.208 4.470 -0.087 0.000 0.269 102 S C -1.318 173.020 174.600 -0.437 0.000 1.154 102 S CA -0.719 57.356 58.200 -0.208 0.000 0.824 102 S CB 1.219 64.369 63.200 -0.084 0.000 1.118 102 S HN 0.963 nan 8.310 nan 0.000 0.462 106 G N 2.482 111.284 108.800 0.004 0.000 2.462 106 G HA2 -0.172 3.736 3.960 -0.087 0.000 0.220 106 G HA3 -0.172 3.736 3.960 -0.087 0.000 0.220 106 G C 1.706 176.592 174.900 -0.024 0.000 1.121 106 G CA 1.541 46.652 45.100 0.018 0.000 0.758 106 G HN 0.931 nan 8.290 nan 0.000 0.559 107 S N 0.526 116.200 115.700 -0.042 0.000 2.423 107 S HA 0.040 4.458 4.470 -0.087 0.000 0.231 107 S C 2.229 176.793 174.600 -0.060 0.000 1.014 107 S CA 0.814 58.983 58.200 -0.052 0.000 0.965 107 S CB -0.300 62.862 63.200 -0.062 0.000 0.785 107 S HN 0.331 nan 8.310 nan 0.000 0.495 108 L N 1.082 122.261 121.223 -0.073 0.000 2.201 108 L HA -0.024 4.264 4.340 -0.087 0.000 0.212 108 L C 2.516 179.340 176.870 -0.076 0.000 1.105 108 L CA 0.669 55.460 54.840 -0.081 0.000 0.775 108 L CB -0.753 41.241 42.059 -0.108 0.000 0.913 108 L HN 0.253 nan 8.230 nan 0.000 0.440 109 V N 0.059 119.926 119.914 -0.077 0.000 2.323 109 V HA -0.246 3.822 4.120 -0.087 0.000 0.244 109 V C 2.435 178.503 176.094 -0.042 0.000 1.041 109 V CA 1.371 63.628 62.300 -0.071 0.000 1.025 109 V CB -0.403 31.370 31.823 -0.083 0.000 0.656 109 V HN 0.329 nan 8.190 nan 0.000 0.451 110 L N 0.727 121.932 121.223 -0.031 0.000 2.043 110 L HA -0.157 4.131 4.340 -0.087 0.000 0.212 110 L C 2.661 179.511 176.870 -0.032 0.000 1.075 110 L CA 1.901 56.726 54.840 -0.025 0.000 0.752 110 L CB -1.234 40.813 42.059 -0.019 0.000 0.891 110 L HN 0.493 nan 8.230 nan 0.000 0.432 111 G N -0.502 108.275 108.800 -0.039 0.000 2.421 111 G HA2 -0.241 3.667 3.960 -0.087 0.000 0.216 111 G HA3 -0.241 3.667 3.960 -0.087 0.000 0.216 111 G C 1.760 176.637 174.900 -0.037 0.000 1.171 111 G CA 0.770 45.846 45.100 -0.039 0.000 0.775 111 G HN 0.476 nan 8.290 nan 0.000 0.543 112 A N 0.963 123.758 122.820 -0.042 0.000 2.019 112 A HA 0.316 4.585 4.320 -0.087 0.000 0.219 112 A C 2.618 180.179 177.584 -0.038 0.000 1.164 112 A CA 1.996 54.009 52.037 -0.040 0.000 0.644 112 A CB -0.505 18.466 19.000 -0.048 0.000 0.805 112 A HN 0.815 nan 8.150 nan 0.000 0.449 113 A N -1.728 121.069 122.820 -0.038 0.000 2.235 113 A HA 0.394 4.662 4.320 -0.087 0.000 0.208 113 A C 1.766 179.327 177.584 -0.038 0.000 1.172 113 A CA 1.212 53.225 52.037 -0.040 0.000 0.786 113 A CB -0.951 18.026 19.000 -0.039 0.000 0.804 113 A HN 1.893 nan 8.150 nan 0.000 0.479 114 G N -1.384 107.396 108.800 -0.033 0.000 2.137 114 G HA2 -0.221 3.687 3.960 -0.087 0.000 0.237 114 G HA3 -0.221 3.687 3.960 -0.087 0.000 0.237 114 G C 0.501 175.383 174.900 -0.029 0.000 1.002 114 G CA 0.401 45.483 45.100 -0.030 0.000 0.702 114 G HN 0.499 nan 8.290 nan 0.000 0.515 115 L N -0.668 120.538 121.223 -0.029 0.000 2.640 115 L HA 0.413 4.701 4.340 -0.087 0.000 0.230 115 L C 1.885 178.743 176.870 -0.020 0.000 1.123 115 L CA 0.156 54.980 54.840 -0.026 0.000 0.900 115 L CB 0.187 42.229 42.059 -0.027 0.000 1.146 115 L HN 0.272 nan 8.230 nan 0.000 0.484 116 L N -0.737 120.473 121.223 -0.022 0.000 2.959 116 L HA 0.195 4.483 4.340 -0.087 0.000 0.259 116 L C 0.267 177.127 176.870 -0.016 0.000 1.185 116 L CA -0.232 54.596 54.840 -0.019 0.000 0.998 116 L CB 0.228 42.271 42.059 -0.027 0.000 1.337 116 L HN 0.161 nan 8.230 nan 0.000 0.555 117 Q N 1.456 121.247 119.800 -0.016 0.000 2.244 117 Q HA 0.124 4.412 4.340 -0.087 0.000 0.278 117 Q C 1.225 177.221 176.000 -0.008 0.000 1.093 117 Q CA 0.876 56.672 55.803 -0.012 0.000 0.916 117 Q CB 0.682 29.412 28.738 -0.013 0.000 1.159 117 Q HN 0.481 nan 8.270 nan 0.000 0.384 118 G N 2.869 111.666 108.800 -0.005 0.000 2.179 118 G HA2 -0.249 3.659 3.960 -0.087 0.000 0.257 118 G HA3 -0.249 3.659 3.960 -0.087 0.000 0.257 118 G C -0.075 174.826 174.900 0.002 0.000 1.010 118 G CA 0.179 45.279 45.100 -0.000 0.000 0.736 118 G HN 0.382 nan 8.290 nan 0.000 0.513 119 K N 0.162 120.561 120.400 -0.001 0.000 2.221 119 K HA 0.434 4.702 4.320 -0.087 0.000 0.258 119 K C 0.701 177.303 176.600 0.002 0.000 0.944 119 K CA -0.879 55.410 56.287 0.003 0.000 0.823 119 K CB 1.380 33.881 32.500 0.000 0.000 1.113 119 K HN 0.336 nan 8.250 nan 0.000 0.431 120 R N 0.927 121.435 120.500 0.012 0.000 2.442 120 R HA 0.426 4.714 4.340 -0.087 0.000 0.291 120 R C -0.141 176.164 176.300 0.008 0.000 1.069 120 R CA -0.036 56.073 56.100 0.015 0.000 1.022 120 R CB 0.623 30.941 30.300 0.030 0.000 0.976 120 R HN 0.702 nan 8.270 nan 0.000 0.443 121 A N 1.740 124.553 122.820 -0.011 0.000 2.612 121 A HA 0.555 4.823 4.320 -0.087 0.000 0.293 121 A C -0.895 176.652 177.584 -0.061 0.000 1.075 121 A CA -0.587 51.433 52.037 -0.028 0.000 0.680 121 A CB 2.270 21.241 19.000 -0.049 0.000 1.279 121 A HN 0.554 nan 8.150 nan 0.000 0.411 122 T N -0.787 113.743 114.554 -0.040 0.000 2.883 122 T HA 0.884 5.182 4.350 -0.087 0.000 0.284 122 T C -0.272 174.384 174.700 -0.075 0.000 1.041 122 T CA 0.420 62.500 62.100 -0.032 0.000 1.007 122 T CB 1.878 70.830 68.868 0.139 0.000 1.220 122 T HN 1.539 nan 8.240 nan 0.000 0.552 123 T N -0.589 113.960 114.554 -0.008 0.000 2.661 123 T HA 0.297 4.595 4.350 -0.087 0.000 0.305 123 T C -1.550 173.291 174.700 0.234 0.000 1.441 123 T CA -0.604 61.532 62.100 0.061 0.000 0.999 123 T CB 0.540 69.393 68.868 -0.025 0.000 1.650 123 T HN 0.710 nan 8.240 nan 0.000 0.489 124 H N 2.089 121.248 119.070 0.148 0.000 3.001 124 H HA 0.014 4.519 4.556 -0.085 0.000 0.334 124 H C 1.563 177.026 175.328 0.225 0.000 1.034 124 H CA 1.038 57.197 56.048 0.184 0.000 1.420 124 H CB 0.390 30.237 29.762 0.142 0.000 1.405 124 H HN 0.758 nan 8.280 nan 0.000 0.593 125 W N 4.290 125.580 121.300 -0.017 0.000 2.331 125 W HA -0.178 4.477 4.660 -0.007 0.000 0.291 125 W C 1.157 177.810 176.519 0.223 0.000 1.214 125 W CA 0.995 58.404 57.345 0.105 0.000 1.228 125 W CB -1.092 28.338 29.460 -0.050 0.000 1.135 125 W HN 0.600 nan 8.180 nan 0.000 0.537 126 A N -0.245 122.250 122.820 -0.541 0.000 2.119 126 A HA -0.066 4.202 4.320 -0.087 0.000 0.217 126 A C 1.123 178.369 177.584 -0.563 0.000 1.153 126 A CA 0.893 52.396 52.037 -0.890 0.000 0.692 126 A CB -0.942 17.297 19.000 -1.268 0.000 0.799 126 A HN 0.413 nan 8.150 nan 0.000 0.458 127 Y N -2.593 117.683 120.300 -0.040 0.000 2.557 127 Y HA 0.163 4.663 4.550 -0.083 0.000 0.247 127 Y C 1.799 177.728 175.900 0.048 0.000 1.164 127 Y CA -0.502 57.583 58.100 -0.025 0.000 1.218 127 Y CB -0.176 38.247 38.460 -0.062 0.000 1.210 127 Y HN 0.464 nan 8.280 nan 0.000 0.529 128 H N 1.699 120.850 119.070 0.135 0.000 2.422 128 H HA -0.157 4.350 4.556 -0.081 0.000 0.298 128 H C 1.603 176.979 175.328 0.080 0.000 1.098 128 H CA 1.955 58.068 56.048 0.110 0.000 1.315 128 H CB 0.328 30.182 29.762 0.153 0.000 1.382 128 H HN 0.674 nan 8.280 nan 0.000 0.523 129 E N 0.518 120.834 120.200 0.193 0.000 2.401 129 E HA -0.110 4.188 4.350 -0.087 0.000 0.199 129 E C 1.734 178.373 176.600 0.065 0.000 1.023 129 E CA 0.518 56.994 56.400 0.127 0.000 0.859 129 E CB -0.275 29.485 29.700 0.100 0.000 0.780 129 E HN 0.454 nan 8.360 nan 0.000 0.523 130 L N 0.610 121.865 121.223 0.053 0.000 2.591 130 L HA 0.078 4.366 4.340 -0.087 0.000 0.228 130 L C 2.098 178.959 176.870 -0.015 0.000 1.133 130 L CA -0.042 54.815 54.840 0.028 0.000 0.880 130 L CB -0.139 41.952 42.059 0.054 0.000 1.033 130 L HN 0.181 nan 8.230 nan 0.000 0.450 131 L N -0.011 121.178 121.223 -0.057 0.000 2.027 131 L HA -0.134 4.154 4.340 -0.087 0.000 0.206 131 L C 2.921 179.764 176.870 -0.046 0.000 1.074 131 L CA 1.240 56.026 54.840 -0.089 0.000 0.745 131 L CB -0.607 41.338 42.059 -0.189 0.000 0.898 131 L HN 0.263 nan 8.230 nan 0.000 0.433 132 A N 0.551 123.359 122.820 -0.020 0.000 1.908 132 A HA -0.127 4.141 4.320 -0.087 0.000 0.218 132 A C -0.106 177.479 177.584 0.001 0.000 1.181 132 A CA 1.695 53.732 52.037 -0.000 0.000 0.627 132 A CB -1.895 17.119 19.000 0.023 0.000 0.818 132 A HN 0.302 nan 8.150 nan 0.000 0.445 133 P HA -0.070 nan 4.420 nan 0.000 0.222 133 P C 0.870 178.167 177.300 -0.005 0.000 1.147 133 P CA 0.807 63.909 63.100 0.003 0.000 0.790 133 P CB -0.136 31.569 31.700 0.008 0.000 0.780 134 L N -2.170 119.045 121.223 -0.014 0.000 2.611 134 L HA 0.306 4.594 4.340 -0.087 0.000 0.229 134 L C 1.561 178.420 176.870 -0.019 0.000 1.137 134 L CA 0.591 55.420 54.840 -0.020 0.000 0.901 134 L CB -0.764 41.278 42.059 -0.030 0.000 1.098 134 L HN 0.114 nan 8.230 nan 0.000 0.456 135 G N -0.291 108.501 108.800 -0.014 0.000 2.194 135 G HA2 -0.255 3.653 3.960 -0.087 0.000 0.236 135 G HA3 -0.255 3.653 3.960 -0.087 0.000 0.236 135 G C 0.433 175.326 174.900 -0.012 0.000 0.987 135 G CA -0.069 45.024 45.100 -0.010 0.000 0.635 135 G HN 0.473 nan 8.290 nan 0.000 0.520 136 A N -0.031 122.776 122.820 -0.021 0.000 2.332 136 A HA 0.711 4.979 4.320 -0.087 0.000 0.258 136 A C 0.450 178.024 177.584 -0.016 0.000 1.087 136 A CA -0.017 52.005 52.037 -0.026 0.000 0.802 136 A CB 0.306 19.276 19.000 -0.050 0.000 1.042 136 A HN 0.791 nan 8.150 nan 0.000 0.489 137 I N 3.216 123.780 120.570 -0.010 0.000 2.291 137 I HA 0.231 4.349 4.170 -0.087 0.000 0.292 137 I C -1.935 174.180 176.117 -0.003 0.000 1.064 137 I CA -1.794 59.510 61.300 0.006 0.000 1.269 137 I CB 1.253 39.263 38.000 0.017 0.000 1.418 137 I HN 0.441 nan 8.210 nan 0.000 0.485 138 P HA 0.129 nan 4.420 nan 0.000 0.276 138 P C -0.706 176.626 177.300 0.053 0.000 1.235 138 P CA -0.050 63.038 63.100 -0.020 0.000 0.772 138 P CB 1.471 33.190 31.700 0.033 0.000 0.871 139 V N 4.794 124.743 119.914 0.059 0.000 2.531 139 V HA 0.181 4.249 4.120 -0.087 0.000 0.301 139 V C 0.533 176.653 176.094 0.044 0.000 1.034 139 V CA -0.564 61.778 62.300 0.069 0.000 0.865 139 V CB 1.273 33.139 31.823 0.071 0.000 0.995 139 V HN 0.563 nan 8.190 nan 0.000 0.424 140 H N 4.195 123.324 119.070 0.099 0.000 2.680 140 H HA 0.455 4.960 4.556 -0.085 0.000 0.224 140 H C -0.191 175.152 175.328 0.024 0.000 1.866 140 H CA 0.089 56.117 56.048 -0.034 0.000 1.302 140 H CB 0.334 30.015 29.762 -0.136 0.000 1.709 140 H HN 0.673 nan 8.280 nan 0.000 0.537 141 E N 0.438 120.718 120.200 0.132 0.000 2.367 141 E HA 0.205 4.503 4.350 -0.087 0.000 0.273 141 E C 0.732 177.401 176.600 0.114 0.000 0.903 141 E CA -0.732 55.733 56.400 0.109 0.000 0.764 141 E CB 2.639 32.396 29.700 0.095 0.000 1.252 141 E HN 0.237 nan 8.360 nan 0.000 0.446 142 R N 0.737 121.299 120.500 0.104 0.000 2.115 142 R HA 0.043 4.331 4.340 -0.087 0.000 0.226 142 R C -0.109 176.268 176.300 0.128 0.000 1.100 142 R CA 0.932 57.100 56.100 0.113 0.000 0.980 142 R CB 0.385 30.748 30.300 0.105 0.000 0.875 142 R HN 0.231 nan 8.270 nan 0.000 0.445 143 V N 1.203 121.193 119.914 0.126 0.000 2.569 143 V HA 0.350 4.418 4.120 -0.087 0.000 0.301 143 V C -1.007 175.159 176.094 0.121 0.000 1.044 143 V CA -0.861 61.529 62.300 0.149 0.000 0.874 143 V CB 1.986 33.911 31.823 0.170 0.000 1.002 143 V HN -0.195 nan 8.190 nan 0.000 0.424 144 V N 5.108 125.092 119.914 0.117 0.000 2.487 144 V HA 0.606 4.675 4.120 -0.087 0.000 0.298 144 V C -0.071 176.081 176.094 0.098 0.000 1.028 144 V CA -0.715 61.641 62.300 0.093 0.000 0.860 144 V CB 2.031 33.899 31.823 0.075 0.000 0.991 144 V HN 0.912 nan 8.190 nan 0.000 0.427 145 R N 2.997 123.550 120.500 0.087 0.000 2.445 145 R HA 0.585 4.873 4.340 -0.087 0.000 0.308 145 R C -1.606 174.739 176.300 0.075 0.000 0.961 145 R CA -0.456 55.699 56.100 0.092 0.000 0.862 145 R CB 1.586 31.940 30.300 0.089 0.000 1.144 145 R HN 0.725 nan 8.270 nan 0.000 0.447 146 D N 3.518 123.963 120.400 0.076 0.000 2.336 146 D HA 0.278 4.866 4.640 -0.087 0.000 0.248 146 D C 0.532 176.864 176.300 0.054 0.000 1.326 146 D CA 0.844 54.877 54.000 0.055 0.000 0.973 146 D CB 1.219 42.043 40.800 0.040 0.000 1.255 146 D HN 0.866 nan 8.370 nan 0.000 0.558 147 G N 4.616 113.446 108.800 0.050 0.000 2.596 147 G HA2 -0.370 3.538 3.960 -0.087 0.000 0.304 147 G HA3 -0.370 3.538 3.960 -0.087 0.000 0.304 147 G C 0.761 175.698 174.900 0.062 0.000 1.189 147 G CA 0.575 45.697 45.100 0.037 0.000 0.986 147 G HN 0.643 nan 8.290 nan 0.000 0.548 148 N N 1.192 119.905 118.700 0.021 0.000 2.314 148 N HA 0.241 4.929 4.740 -0.087 0.000 0.200 148 N C 0.590 176.189 175.510 0.149 0.000 1.135 148 N CA 0.163 53.227 53.050 0.023 0.000 0.835 148 N CB -0.128 38.253 38.487 -0.177 0.000 0.989 148 N HN 0.613 nan 8.380 nan 0.000 0.478 149 L N 0.640 121.938 121.223 0.124 0.000 2.326 149 L HA 0.385 4.673 4.340 -0.087 0.000 0.278 149 L C -0.604 176.369 176.870 0.172 0.000 1.092 149 L CA -0.757 54.160 54.840 0.128 0.000 0.810 149 L CB 1.160 43.261 42.059 0.069 0.000 1.153 149 L HN 0.053 nan 8.230 nan 0.000 0.439 150 L N 3.265 124.606 121.223 0.196 0.000 2.482 150 L HA 0.523 4.811 4.340 -0.087 0.000 0.269 150 L C -0.367 176.611 176.870 0.180 0.000 0.967 150 L CA 0.024 55.000 54.840 0.227 0.000 0.851 150 L CB 2.078 44.312 42.059 0.292 0.000 1.242 150 L HN 0.655 nan 8.230 nan 0.000 0.404 151 T N 0.985 115.597 114.554 0.097 0.000 2.863 151 T HA 0.896 5.195 4.350 -0.087 0.000 0.285 151 T C -0.006 174.683 174.700 -0.019 0.000 1.009 151 T CA -0.446 61.630 62.100 -0.041 0.000 0.989 151 T CB 1.791 70.641 68.868 -0.030 0.000 1.004 151 T HN 0.778 nan 8.240 nan 0.000 0.455 152 G N 0.520 109.219 108.800 -0.167 0.000 2.417 152 G HA2 0.644 4.552 3.960 -0.087 0.000 0.334 152 G HA3 0.644 4.552 3.960 -0.087 0.000 0.334 152 G C 0.420 175.327 174.900 0.010 0.000 1.150 152 G CA -0.526 44.551 45.100 -0.038 0.000 0.923 152 G HN 0.989 nan 8.290 nan 0.000 0.485 153 G N -0.342 108.506 108.800 0.080 0.000 2.481 153 G HA2 0.481 4.390 3.960 -0.087 0.000 0.251 153 G HA3 0.481 4.390 3.960 -0.087 0.000 0.251 153 G C 0.815 175.780 174.900 0.108 0.000 1.492 153 G CA 0.073 45.239 45.100 0.110 0.000 1.060 153 G HN 0.937 nan 8.290 nan 0.000 0.553 154 G N -1.415 107.445 108.800 0.101 0.000 2.491 154 G HA2 0.337 4.245 3.960 -0.087 0.000 0.238 154 G HA3 0.337 4.245 3.960 -0.087 0.000 0.238 154 G C 1.187 176.181 174.900 0.158 0.000 1.277 154 G CA 0.212 45.385 45.100 0.121 0.000 0.851 154 G HN 0.649 nan 8.290 nan 0.000 0.573 155 I N 0.334 121.030 120.570 0.211 0.000 4.673 155 I HA -0.454 3.664 4.170 -0.087 0.000 0.072 155 I C 2.896 179.083 176.117 0.117 0.000 0.641 155 I CA 2.824 64.216 61.300 0.153 0.000 0.572 155 I CB -1.342 36.757 38.000 0.165 0.000 0.529 155 I HN 0.673 nan 8.210 nan 0.000 0.179 156 T N -0.592 114.033 114.554 0.119 0.000 3.051 156 T HA 0.158 4.457 4.350 -0.087 0.000 0.269 156 T C 1.636 176.407 174.700 0.118 0.000 1.127 156 T CA 0.874 63.038 62.100 0.107 0.000 1.107 156 T CB -0.343 68.594 68.868 0.116 0.000 0.898 156 T HN 0.604 nan 8.240 nan 0.000 0.517 157 A N 1.669 124.565 122.820 0.127 0.000 2.076 157 A HA 0.211 4.479 4.320 -0.087 0.000 0.220 157 A C 2.640 180.330 177.584 0.177 0.000 1.160 157 A CA 1.385 53.509 52.037 0.144 0.000 0.653 157 A CB -1.599 17.479 19.000 0.130 0.000 0.801 157 A HN 0.612 nan 8.150 nan 0.000 0.455 158 G N 0.397 109.293 108.800 0.159 0.000 2.503 158 G HA2 -0.277 3.631 3.960 -0.087 0.000 0.221 158 G HA3 -0.277 3.631 3.960 -0.087 0.000 0.221 158 G C 1.454 176.506 174.900 0.255 0.000 1.131 158 G CA 1.293 46.539 45.100 0.244 0.000 0.756 158 G HN 0.549 nan 8.290 nan 0.000 0.572 159 I N 0.652 121.276 120.570 0.089 0.000 2.286 159 I HA -0.082 4.036 4.170 -0.087 0.000 0.245 159 I C 2.255 178.340 176.117 -0.053 0.000 1.104 159 I CA 1.056 62.309 61.300 -0.078 0.000 1.397 159 I CB -0.199 37.606 38.000 -0.324 0.000 1.072 159 I HN 0.022 nan 8.210 nan 0.000 0.417 160 D N 0.920 121.366 120.400 0.077 0.000 2.117 160 D HA -0.216 4.372 4.640 -0.087 0.000 0.197 160 D C 1.950 178.322 176.300 0.121 0.000 0.987 160 D CA 1.306 55.393 54.000 0.144 0.000 0.829 160 D CB -0.449 40.470 40.800 0.198 0.000 0.961 160 D HN 0.299 nan 8.370 nan 0.000 0.460 161 F N 1.961 121.936 119.950 0.042 0.000 2.091 161 F HA -0.222 4.252 4.527 -0.088 0.000 0.299 161 F C 2.142 177.949 175.800 0.012 0.000 1.103 161 F CA 1.980 59.999 58.000 0.031 0.000 1.228 161 F CB -0.335 38.694 39.000 0.048 0.000 0.984 161 F HN -0.058 nan 8.300 nan 0.000 0.477 162 A N 0.706 123.335 122.820 -0.318 0.000 1.968 162 A HA -0.029 4.239 4.320 -0.087 0.000 0.217 162 A C 2.294 179.702 177.584 -0.294 0.000 1.169 162 A CA 1.493 53.258 52.037 -0.454 0.000 0.638 162 A CB -1.117 17.831 19.000 -0.087 0.000 0.812 162 A HN 0.538 nan 8.150 nan 0.000 0.446 163 L N -0.796 120.329 121.223 -0.163 0.000 2.093 163 L HA -0.134 4.155 4.340 -0.087 0.000 0.208 163 L C 2.737 179.542 176.870 -0.108 0.000 1.085 163 L CA 1.607 56.389 54.840 -0.096 0.000 0.755 163 L CB -0.724 41.325 42.059 -0.017 0.000 0.904 163 L HN 0.322 nan 8.230 nan 0.000 0.435 164 T N 0.206 114.679 114.554 -0.136 0.000 2.708 164 T HA -0.199 4.099 4.350 -0.087 0.000 0.266 164 T C 1.824 176.387 174.700 -0.228 0.000 1.037 164 T CA 1.381 63.402 62.100 -0.132 0.000 1.146 164 T CB -0.247 68.570 68.868 -0.084 0.000 0.865 164 T HN 0.125 nan 8.240 nan 0.000 0.435 165 L N 1.535 122.515 121.223 -0.404 0.000 2.046 165 L HA 0.050 4.338 4.340 -0.087 0.000 0.208 165 L C 2.603 179.300 176.870 -0.289 0.000 1.077 165 L CA 1.899 56.449 54.840 -0.484 0.000 0.747 165 L CB -1.068 40.571 42.059 -0.700 0.000 0.896 165 L HN 0.225 nan 8.230 nan 0.000 0.432 166 A N -0.406 122.307 122.820 -0.177 0.000 1.908 166 A HA -0.179 4.089 4.320 -0.087 0.000 0.218 166 A C 2.448 180.065 177.584 0.055 0.000 1.181 166 A CA 2.021 54.054 52.037 -0.006 0.000 0.627 166 A CB -1.213 17.775 19.000 -0.020 0.000 0.818 166 A HN 0.596 nan 8.150 nan 0.000 0.445 167 A N -0.716 122.093 122.820 -0.017 0.000 1.969 167 A HA -0.096 4.172 4.320 -0.087 0.000 0.218 167 A C 1.927 179.509 177.584 -0.005 0.000 1.169 167 A CA 1.551 53.595 52.037 0.011 0.000 0.635 167 A CB -0.312 18.683 19.000 -0.008 0.000 0.810 167 A HN 0.485 nan 8.150 nan 0.000 0.445 168 E N 0.075 120.226 120.200 -0.081 0.000 2.107 168 E HA -0.057 4.242 4.350 -0.087 0.000 0.191 168 E C 2.007 178.572 176.600 -0.058 0.000 0.982 168 E CA 0.708 57.059 56.400 -0.081 0.000 0.809 168 E CB -0.366 29.198 29.700 -0.226 0.000 0.756 168 E HN 0.664 nan 8.360 nan 0.000 0.459 169 L N -0.674 120.478 121.223 -0.118 0.000 2.156 169 L HA -0.090 4.198 4.340 -0.087 0.000 0.208 169 L C 1.564 178.089 176.870 -0.575 0.000 1.095 169 L CA 0.966 55.652 54.840 -0.257 0.000 0.770 169 L CB -0.096 41.827 42.059 -0.225 0.000 0.914 169 L HN 0.029 nan 8.230 nan 0.000 0.439 170 F N -1.231 118.708 119.950 -0.017 0.000 2.056 170 F HA 0.220 4.695 4.527 -0.087 0.000 0.210 170 F C -0.137 175.657 175.800 -0.009 0.000 1.238 170 F CA -0.592 57.401 58.000 -0.012 0.000 1.288 170 F CB 0.002 38.989 39.000 -0.021 0.000 1.811 170 F HN -0.025 nan 8.300 nan 0.000 0.251 171 D N -1.344 119.178 120.400 0.204 0.000 2.692 171 D HA 0.428 5.016 4.640 -0.087 0.000 0.290 171 D C 0.235 176.577 176.300 0.071 0.000 1.281 171 D CA -0.193 53.866 54.000 0.097 0.000 0.804 171 D CB 0.725 41.574 40.800 0.081 0.000 1.331 171 D HN 0.351 nan 8.370 nan 0.000 0.432 172 A N 0.149 122.995 122.820 0.043 0.000 1.933 172 A HA 0.164 4.432 4.320 -0.087 0.000 0.218 172 A C 2.127 179.726 177.584 0.025 0.000 1.175 172 A CA 2.672 54.727 52.037 0.029 0.000 0.628 172 A CB -1.301 17.712 19.000 0.022 0.000 0.814 172 A HN 0.812 nan 8.150 nan 0.000 0.444 173 A N -1.029 121.807 122.820 0.026 0.000 1.940 173 A HA -0.103 4.165 4.320 -0.087 0.000 0.219 173 A C 2.305 179.892 177.584 0.005 0.000 1.176 173 A CA 2.348 54.394 52.037 0.015 0.000 0.631 173 A CB -1.179 17.830 19.000 0.016 0.000 0.814 173 A HN 0.433 nan 8.150 nan 0.000 0.446 174 T N 0.036 114.596 114.554 0.010 0.000 2.770 174 T HA 0.062 4.360 4.350 -0.087 0.000 0.263 174 T C 2.265 176.945 174.700 -0.033 0.000 1.039 174 T CA 1.418 63.500 62.100 -0.030 0.000 1.142 174 T CB -0.428 68.416 68.868 -0.040 0.000 0.868 174 T HN 0.588 nan 8.240 nan 0.000 0.435 175 A N 1.324 124.143 122.820 -0.001 0.000 1.902 175 A HA -0.183 4.085 4.320 -0.087 0.000 0.217 175 A C 2.258 179.843 177.584 0.002 0.000 1.181 175 A CA 1.634 53.668 52.037 -0.004 0.000 0.623 175 A CB -0.672 18.332 19.000 0.006 0.000 0.818 175 A HN 0.528 nan 8.150 nan 0.000 0.443 176 Q N -1.179 118.627 119.800 0.009 0.000 2.119 176 Q HA -0.154 4.134 4.340 -0.087 0.000 0.201 176 Q C 2.352 178.357 176.000 0.008 0.000 0.972 176 Q CA 1.526 57.338 55.803 0.015 0.000 0.847 176 Q CB -0.151 28.595 28.738 0.013 0.000 0.903 176 Q HN 0.713 nan 8.270 nan 0.000 0.433 177 R N 0.117 120.613 120.500 -0.007 0.000 2.081 177 R HA -0.133 4.155 4.340 -0.087 0.000 0.235 177 R C 2.039 178.329 176.300 -0.016 0.000 1.131 177 R CA 1.284 57.375 56.100 -0.015 0.000 0.960 177 R CB -0.129 30.153 30.300 -0.030 0.000 0.856 177 R HN 0.092 nan 8.270 nan 0.000 0.436 178 V N 1.296 121.193 119.914 -0.027 0.000 2.343 178 V HA -0.273 3.795 4.120 -0.087 0.000 0.247 178 V C 2.529 178.625 176.094 0.004 0.000 1.051 178 V CA 2.146 64.430 62.300 -0.027 0.000 1.036 178 V CB -0.684 31.109 31.823 -0.050 0.000 0.654 178 V HN 0.501 nan 8.190 nan 0.000 0.451 179 Q N -0.587 119.230 119.800 0.029 0.000 2.112 179 Q HA -0.276 4.012 4.340 -0.087 0.000 0.206 179 Q C 2.253 178.303 176.000 0.083 0.000 0.987 179 Q CA 2.195 58.050 55.803 0.087 0.000 0.858 179 Q CB -0.191 28.616 28.738 0.114 0.000 0.905 179 Q HN 0.555 nan 8.270 nan 0.000 0.420 180 L N 0.770 122.020 121.223 0.045 0.000 2.056 180 L HA -0.166 4.122 4.340 -0.087 0.000 0.207 180 L C 2.113 179.000 176.870 0.027 0.000 1.078 180 L CA 1.764 56.624 54.840 0.033 0.000 0.749 180 L CB -0.395 41.674 42.059 0.016 0.000 0.901 180 L HN 0.237 nan 8.230 nan 0.000 0.433 181 Q N -0.734 119.076 119.800 0.015 0.000 2.170 181 Q HA -0.157 4.131 4.340 -0.087 0.000 0.203 181 Q C 2.075 178.086 176.000 0.018 0.000 0.976 181 Q CA 1.543 57.351 55.803 0.008 0.000 0.858 181 Q CB -0.219 28.515 28.738 -0.007 0.000 0.907 181 Q HN 0.517 nan 8.270 nan 0.000 0.433 182 L N 0.408 121.650 121.223 0.032 0.000 2.552 182 L HA -0.017 4.271 4.340 -0.087 0.000 0.227 182 L C 0.560 177.481 176.870 0.085 0.000 1.146 182 L CA 0.122 54.989 54.840 0.045 0.000 0.858 182 L CB -0.162 41.917 42.059 0.033 0.000 0.969 182 L HN 0.287 nan 8.230 nan 0.000 0.451 183 E N 0.168 120.415 120.200 0.079 0.000 2.238 183 E HA -0.320 3.978 4.350 -0.087 0.000 0.219 183 E C -0.251 176.428 176.600 0.131 0.000 1.275 183 E CA 0.070 56.516 56.400 0.077 0.000 0.714 183 E CB -0.909 28.820 29.700 0.048 0.000 1.154 183 E HN 0.411 nan 8.360 nan 0.000 0.363 184 Y N -0.023 120.278 120.300 0.002 0.000 2.636 184 Y HA 0.456 4.953 4.550 -0.088 0.000 0.334 184 Y C -0.057 175.846 175.900 0.005 0.000 1.286 184 Y CA -0.272 57.832 58.100 0.006 0.000 1.688 184 Y CB 0.053 38.519 38.460 0.010 0.000 1.662 184 Y HN 0.243 nan 8.280 nan 0.000 0.465 185 A N 6.800 129.536 122.820 -0.140 0.000 3.064 185 A HA 0.476 4.744 4.320 -0.087 0.000 0.339 185 A C -2.372 175.109 177.584 -0.173 0.000 1.078 185 A CA -1.287 50.641 52.037 -0.182 0.000 0.869 185 A CB -0.591 18.359 19.000 -0.084 0.000 1.067 185 A HN 0.488 nan 8.150 nan 0.000 0.480 186 P HA 0.403 nan 4.420 nan 0.000 0.269 186 P C -0.219 177.025 177.300 -0.093 0.000 1.209 186 P CA 0.091 63.104 63.100 -0.146 0.000 0.776 186 P CB 1.211 32.808 31.700 -0.173 0.000 0.876 187 A N 2.988 125.778 122.820 -0.050 0.000 3.216 187 A HA 0.490 4.758 4.320 -0.087 0.000 0.321 187 A C -2.405 175.155 177.584 -0.039 0.000 1.042 187 A CA -1.069 50.940 52.037 -0.047 0.000 0.838 187 A CB -0.375 18.596 19.000 -0.048 0.000 1.136 187 A HN 0.347 nan 8.150 nan 0.000 0.483 188 P HA 0.201 nan 4.420 nan 0.000 0.268 188 P C -1.884 175.378 177.300 -0.062 0.000 1.204 188 P CA -0.900 62.196 63.100 -0.007 0.000 0.768 188 P CB 0.801 32.518 31.700 0.029 0.000 0.842 189 P HA 0.021 nan 4.420 nan 0.000 0.236 189 P C -0.292 176.628 177.300 -0.633 0.000 1.177 189 P CA 0.945 63.829 63.100 -0.360 0.000 0.773 189 P CB 0.258 31.706 31.700 -0.420 0.000 0.878 190 F N -0.645 119.304 119.950 -0.001 0.000 2.691 190 F HA 0.426 4.900 4.527 -0.088 0.000 0.334 190 F C 1.121 176.914 175.800 -0.012 0.000 1.107 190 F CA -0.980 57.016 58.000 -0.006 0.000 0.991 190 F CB 0.464 39.462 39.000 -0.003 0.000 1.400 190 F HN -0.387 nan 8.300 nan 0.000 0.503 191 N N 0.428 119.252 118.700 0.206 0.000 2.416 191 N HA 0.271 4.959 4.740 -0.087 0.000 0.267 191 N C -0.167 175.368 175.510 0.043 0.000 1.294 191 N CA 0.151 53.252 53.050 0.084 0.000 0.891 191 N CB 1.223 39.738 38.487 0.047 0.000 1.238 191 N HN 0.546 nan 8.380 nan 0.000 0.508 192 A N -0.212 122.642 122.820 0.057 0.000 2.577 192 A HA 0.419 4.687 4.320 -0.087 0.000 0.280 192 A C 1.671 179.236 177.584 -0.033 0.000 1.331 192 A CA -0.184 51.842 52.037 -0.017 0.000 0.935 192 A CB -0.323 18.652 19.000 -0.043 0.000 1.082 192 A HN 0.229 nan 8.150 nan 0.000 0.525 193 G N -0.837 107.953 108.800 -0.017 0.000 2.813 193 G HA2 0.257 4.165 3.960 -0.087 0.000 0.209 193 G HA3 0.257 4.165 3.960 -0.087 0.000 0.209 193 G C 0.590 175.431 174.900 -0.098 0.000 1.150 193 G CA 0.920 46.009 45.100 -0.018 0.000 0.785 193 G HN 0.590 nan 8.290 nan 0.000 0.535 194 S N -0.553 115.041 115.700 -0.177 0.000 2.548 194 S HA 0.570 4.988 4.470 -0.087 0.000 0.286 194 S C -1.970 172.358 174.600 -0.453 0.000 1.098 194 S CA -1.399 56.618 58.200 -0.305 0.000 0.930 194 S CB 2.423 65.509 63.200 -0.189 0.000 1.070 194 S HN -0.113 nan 8.310 nan 0.000 0.480 195 P HA -0.012 nan 4.420 nan 0.000 0.225 195 P C 0.188 177.267 177.300 -0.368 0.000 1.148 195 P CA 0.991 63.663 63.100 -0.715 0.000 0.779 195 P CB 0.022 31.133 31.700 -0.982 0.000 0.780 196 D N -0.979 119.254 120.400 -0.278 0.000 2.347 196 D HA -0.033 4.555 4.640 -0.087 0.000 0.213 196 D C 1.778 177.996 176.300 -0.136 0.000 0.985 196 D CA 1.421 55.315 54.000 -0.177 0.000 0.879 196 D CB -0.121 40.592 40.800 -0.145 0.000 0.919 196 D HN 0.339 nan 8.370 nan 0.000 0.526 197 T N -2.845 111.624 114.554 -0.142 0.000 2.989 197 T HA 0.367 4.665 4.350 -0.087 0.000 0.250 197 T C 1.110 175.758 174.700 -0.088 0.000 0.981 197 T CA 0.127 62.171 62.100 -0.094 0.000 0.980 197 T CB 0.075 68.902 68.868 -0.068 0.000 1.133 197 T HN 0.042 nan 8.240 nan 0.000 0.489 198 A N 3.869 126.614 122.820 -0.124 0.000 2.603 198 A HA 0.381 4.649 4.320 -0.087 0.000 0.235 198 A C -2.244 175.281 177.584 -0.099 0.000 1.035 198 A CA -0.587 51.378 52.037 -0.119 0.000 0.755 198 A CB -0.770 18.127 19.000 -0.173 0.000 0.954 198 A HN 0.343 nan 8.150 nan 0.000 0.511 199 P HA 0.018 nan 4.420 nan 0.000 0.263 199 P C 0.942 178.202 177.300 -0.067 0.000 1.168 199 P CA 1.048 64.112 63.100 -0.061 0.000 0.759 199 P CB 0.501 32.168 31.700 -0.055 0.000 0.782 200 A N 3.768 126.554 122.820 -0.057 0.000 1.948 200 A HA -0.238 4.030 4.320 -0.087 0.000 0.220 200 A C 2.227 179.790 177.584 -0.036 0.000 1.177 200 A CA 2.401 54.406 52.037 -0.053 0.000 0.636 200 A CB -1.651 17.325 19.000 -0.040 0.000 0.815 200 A HN 0.621 nan 8.150 nan 0.000 0.449 201 S N -0.367 115.315 115.700 -0.030 0.000 2.370 201 S HA -0.150 4.269 4.470 -0.087 0.000 0.226 201 S C 1.721 176.312 174.600 -0.015 0.000 1.033 201 S CA 1.568 59.757 58.200 -0.019 0.000 1.011 201 S CB -1.014 62.173 63.200 -0.021 0.000 0.852 201 S HN 0.294 nan 8.310 nan 0.000 0.457 202 V N 1.730 121.626 119.914 -0.030 0.000 2.427 202 V HA -0.095 3.973 4.120 -0.087 0.000 0.248 202 V C 2.656 178.756 176.094 0.011 0.000 1.051 202 V CA 1.452 63.739 62.300 -0.021 0.000 1.048 202 V CB -0.748 31.042 31.823 -0.054 0.000 0.666 202 V HN 0.470 nan 8.190 nan 0.000 0.456 203 V N -0.294 119.603 119.914 -0.028 0.000 2.407 203 V HA -0.312 3.756 4.120 -0.087 0.000 0.248 203 V C 2.391 178.551 176.094 0.109 0.000 1.055 203 V CA 1.934 64.229 62.300 -0.008 0.000 1.049 203 V CB -0.747 31.001 31.823 -0.125 0.000 0.662 203 V HN 0.590 nan 8.190 nan 0.000 0.455 204 Q N -0.502 119.332 119.800 0.056 0.000 1.990 204 Q HA -0.257 4.031 4.340 -0.087 0.000 0.200 204 Q C 2.398 178.436 176.000 0.063 0.000 0.980 204 Q CA 1.798 57.636 55.803 0.059 0.000 0.832 204 Q CB -0.268 28.487 28.738 0.027 0.000 0.897 204 Q HN 0.545 nan 8.270 nan 0.000 0.427 205 Q N 0.921 120.750 119.800 0.049 0.000 2.030 205 Q HA -0.174 4.114 4.340 -0.087 0.000 0.204 205 Q C 1.908 177.944 176.000 0.061 0.000 0.986 205 Q CA 2.116 57.944 55.803 0.042 0.000 0.843 205 Q CB -0.587 28.168 28.738 0.028 0.000 0.904 205 Q HN 0.384 nan 8.270 nan 0.000 0.420 206 A N 0.301 123.182 122.820 0.102 0.000 2.024 206 A HA -0.228 4.040 4.320 -0.087 0.000 0.220 206 A C 2.081 179.728 177.584 0.106 0.000 1.164 206 A CA 1.569 53.690 52.037 0.140 0.000 0.643 206 A CB -0.487 18.680 19.000 0.278 0.000 0.806 206 A HN 0.371 nan 8.150 nan 0.000 0.451 207 R N -0.344 120.234 120.500 0.130 0.000 2.064 207 R HA -0.156 4.132 4.340 -0.087 0.000 0.228 207 R C 2.647 178.942 176.300 -0.008 0.000 1.144 207 R CA 1.596 57.732 56.100 0.060 0.000 0.932 207 R CB -0.518 29.842 30.300 0.101 0.000 0.833 207 R HN 0.897 nan 8.270 nan 0.000 0.429 208 Q N 0.579 120.389 119.800 0.016 0.000 2.197 208 Q HA -0.202 4.086 4.340 -0.087 0.000 0.207 208 Q C 1.895 177.894 176.000 -0.002 0.000 0.984 208 Q CA 1.458 57.266 55.803 0.008 0.000 0.869 208 Q CB -0.343 28.407 28.738 0.019 0.000 0.906 208 Q HN 0.310 nan 8.270 nan 0.000 0.426 209 R N 0.658 121.157 120.500 -0.003 0.000 2.073 209 R HA 0.044 4.333 4.340 -0.087 0.000 0.229 209 R C 2.293 178.571 176.300 -0.038 0.000 1.120 209 R CA 1.079 57.174 56.100 -0.009 0.000 0.967 209 R CB -0.303 29.998 30.300 0.002 0.000 0.862 209 R HN 0.373 nan 8.270 nan 0.000 0.436 210 A N 1.007 123.774 122.820 -0.087 0.000 2.239 210 A HA 0.072 4.341 4.320 -0.087 0.000 0.209 210 A C 2.143 179.629 177.584 -0.164 0.000 1.171 210 A CA 1.067 53.005 52.037 -0.164 0.000 0.768 210 A CB -0.315 18.481 19.000 -0.340 0.000 0.790 210 A HN 0.372 nan 8.150 nan 0.000 0.478 211 A N 0.585 123.341 122.820 -0.107 0.000 1.877 211 A HA -0.185 4.083 4.320 -0.087 0.000 0.216 211 A C 1.745 179.298 177.584 -0.053 0.000 1.186 211 A CA 1.834 53.798 52.037 -0.121 0.000 0.620 211 A CB -0.470 18.517 19.000 -0.021 0.000 0.822 211 A HN 0.434 nan 8.150 nan 0.000 0.443 212 D N -0.660 119.774 120.400 0.057 0.000 2.144 212 D HA -0.095 4.493 4.640 -0.087 0.000 0.200 212 D C 2.232 178.585 176.300 0.088 0.000 0.978 212 D CA 1.468 55.544 54.000 0.128 0.000 0.833 212 D CB -0.401 40.450 40.800 0.084 0.000 0.961 212 D HN 0.405 nan 8.370 nan 0.000 0.470 213 S N 0.014 115.739 115.700 0.041 0.000 2.368 213 S HA -0.140 4.278 4.470 -0.087 0.000 0.225 213 S C 1.868 176.532 174.600 0.108 0.000 1.030 213 S CA 0.589 58.837 58.200 0.081 0.000 0.999 213 S CB -0.275 62.991 63.200 0.110 0.000 0.844 213 S HN 0.151 nan 8.310 nan 0.000 0.459 214 L N 2.113 123.319 121.223 -0.029 0.000 2.046 214 L HA -0.078 4.210 4.340 -0.087 0.000 0.208 214 L C 2.302 179.138 176.870 -0.058 0.000 1.077 214 L CA 2.134 56.925 54.840 -0.081 0.000 0.747 214 L CB -1.079 40.789 42.059 -0.318 0.000 0.896 214 L HN 0.415 nan 8.230 nan 0.000 0.432 215 H N 0.242 119.322 119.070 0.018 0.000 2.319 215 H HA -0.163 4.342 4.556 -0.084 0.000 0.299 215 H C 2.240 177.584 175.328 0.027 0.000 1.092 215 H CA 1.950 58.009 56.048 0.019 0.000 1.302 215 H CB -0.103 29.664 29.762 0.009 0.000 1.373 215 H HN 0.414 nan 8.280 nan 0.000 0.497 216 K N 0.246 120.738 120.400 0.154 0.000 2.057 216 K HA -0.066 4.202 4.320 -0.087 0.000 0.206 216 K C 2.342 178.983 176.600 0.068 0.000 1.050 216 K CA 0.587 56.930 56.287 0.092 0.000 0.935 216 K CB 0.186 32.728 32.500 0.070 0.000 0.715 216 K HN 0.047 nan 8.250 nan 0.000 0.439 217 R N 0.785 121.332 120.500 0.078 0.000 2.115 217 R HA -0.076 4.212 4.340 -0.087 0.000 0.230 217 R C 2.164 178.494 176.300 0.050 0.000 1.111 217 R CA 1.024 57.155 56.100 0.052 0.000 0.976 217 R CB -0.385 29.966 30.300 0.084 0.000 0.870 217 R HN 0.260 nan 8.270 nan 0.000 0.445 218 R N 1.353 121.893 120.500 0.067 0.000 2.081 218 R HA -0.109 4.179 4.340 -0.087 0.000 0.235 218 R C 1.764 178.091 176.300 0.046 0.000 1.131 218 R CA 1.516 57.650 56.100 0.057 0.000 0.960 218 R CB 0.050 30.390 30.300 0.068 0.000 0.856 218 R HN 0.283 nan 8.270 nan 0.000 0.436 219 E N 0.248 120.479 120.200 0.051 0.000 2.106 219 E HA -0.178 4.120 4.350 -0.087 0.000 0.192 219 E C 2.101 178.713 176.600 0.019 0.000 0.984 219 E CA 1.281 57.701 56.400 0.034 0.000 0.806 219 E CB -0.105 29.616 29.700 0.034 0.000 0.750 219 E HN 0.425 nan 8.360 nan 0.000 0.458 220 I N 1.184 121.763 120.570 0.015 0.000 2.208 220 I HA -0.269 3.849 4.170 -0.087 0.000 0.245 220 I C 2.468 178.581 176.117 -0.006 0.000 1.097 220 I CA 1.203 62.503 61.300 -0.000 0.000 1.363 220 I CB -0.423 37.571 38.000 -0.011 0.000 1.051 220 I HN 0.077 nan 8.210 nan 0.000 0.413 221 T N 1.303 115.856 114.554 -0.003 0.000 2.684 221 T HA -0.150 4.148 4.350 -0.087 0.000 0.267 221 T C 1.911 176.609 174.700 -0.003 0.000 1.036 221 T CA 1.368 63.464 62.100 -0.007 0.000 1.148 221 T CB -0.314 68.554 68.868 0.001 0.000 0.863 221 T HN 0.257 nan 8.240 nan 0.000 0.436 222 L N 0.147 121.374 121.223 0.006 0.000 2.141 222 L HA -0.011 4.277 4.340 -0.087 0.000 0.209 222 L C 2.910 179.781 176.870 0.001 0.000 1.094 222 L CA 1.111 55.954 54.840 0.006 0.000 0.763 222 L CB -0.470 41.597 42.059 0.013 0.000 0.908 222 L HN 0.150 nan 8.230 nan 0.000 0.437 223 R N 0.148 120.648 120.500 0.000 0.000 2.075 223 R HA -0.118 4.170 4.340 -0.087 0.000 0.232 223 R C 2.465 178.760 176.300 -0.009 0.000 1.126 223 R CA 1.340 57.438 56.100 -0.003 0.000 0.963 223 R CB -0.468 29.830 30.300 -0.003 0.000 0.858 223 R HN 0.335 nan 8.270 nan 0.000 0.435 224 A N 1.375 124.188 122.820 -0.013 0.000 1.908 224 A HA -0.151 4.117 4.320 -0.087 0.000 0.218 224 A C 2.383 179.957 177.584 -0.017 0.000 1.181 224 A CA 1.811 53.837 52.037 -0.019 0.000 0.627 224 A CB -0.610 18.375 19.000 -0.026 0.000 0.818 224 A HN 0.407 nan 8.150 nan 0.000 0.445 225 A N -0.258 122.554 122.820 -0.013 0.000 1.933 225 A HA 0.168 4.436 4.320 -0.087 0.000 0.218 225 A C 2.462 180.040 177.584 -0.010 0.000 1.175 225 A CA 2.000 54.030 52.037 -0.011 0.000 0.628 225 A CB -0.920 18.076 19.000 -0.007 0.000 0.814 225 A HN 1.089 nan 8.150 nan 0.000 0.444 226 A N -0.288 122.528 122.820 -0.008 0.000 1.969 226 A HA -0.124 4.144 4.320 -0.087 0.000 0.218 226 A C 2.202 179.781 177.584 -0.009 0.000 1.169 226 A CA 1.341 53.374 52.037 -0.007 0.000 0.635 226 A CB -0.403 18.595 19.000 -0.004 0.000 0.810 226 A HN 0.558 nan 8.150 nan 0.000 0.445 227 R N -0.508 119.985 120.500 -0.012 0.000 2.115 227 R HA 0.038 4.326 4.340 -0.087 0.000 0.226 227 R C 1.828 178.119 176.300 -0.016 0.000 1.100 227 R CA 1.151 57.242 56.100 -0.015 0.000 0.980 227 R CB -0.410 29.880 30.300 -0.017 0.000 0.875 227 R HN 0.526 nan 8.270 nan 0.000 0.445 228 L N -0.113 121.100 121.223 -0.017 0.000 2.109 228 L HA -0.026 4.262 4.340 -0.087 0.000 0.207 228 L C 2.501 179.363 176.870 -0.014 0.000 1.086 228 L CA 1.005 55.835 54.840 -0.017 0.000 0.760 228 L CB -0.494 41.554 42.059 -0.018 0.000 0.910 228 L HN 0.155 nan 8.230 nan 0.000 0.437 229 A N -0.229 122.585 122.820 -0.011 0.000 2.168 229 A HA 0.352 4.620 4.320 -0.087 0.000 0.215 229 A C 1.196 178.774 177.584 -0.009 0.000 1.152 229 A CA 1.064 53.096 52.037 -0.009 0.000 0.716 229 A CB -0.346 18.650 19.000 -0.006 0.000 0.794 229 A HN 0.383 nan 8.150 nan 0.000 0.465 230 A N 0.000 122.814 122.820 -0.010 0.000 2.254 230 A HA 0.000 4.268 4.320 -0.087 0.000 0.244 230 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 230 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 230 A HN 0.000 nan 8.150 nan 0.000 0.486