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 2xpj_1_A DATA FIRST_RESID 24 DATA SEQUENCE PNTEQSPAIV LPFQFEATTF GTAETAAQVS LQTADPITKL TAPYRHAQIV DATA SEQUENCE ECKAILTPTD LAVSNPLTVY LAWVPANSPA TPTQILRVYG GQSFVLGGAI DATA SEQUENCE SAAKTIEVPL NLDSVNRMLK DSVTYTDTPK LLAYSRAPTN PSKIPTASIQ DATA SEQUENCE ISGRIRLSKP MLIAN 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.303 177.300 0.005 0.000 1.155 24 P CA 0.000 63.110 63.100 0.017 0.000 0.800 24 P CB 0.000 31.724 31.700 0.039 0.000 0.726 25 N N -0.684 118.030 118.700 0.023 0.000 1.908 25 N HA 0.675 5.415 4.740 0.000 0.000 0.154 25 N C 0.438 175.978 175.510 0.050 0.000 1.371 25 N CA 1.288 54.352 53.050 0.023 0.000 1.044 25 N CB -0.593 37.898 38.487 0.007 0.000 1.216 25 N HN 1.173 nan 8.380 nan 0.000 0.331 26 T N -3.205 111.359 114.554 0.017 0.000 2.893 26 T HA 0.659 5.009 4.350 0.000 0.000 0.337 26 T C 0.088 174.771 174.700 -0.028 0.000 1.587 26 T CA 0.658 62.748 62.100 -0.017 0.000 1.066 26 T CB -0.228 68.615 68.868 -0.041 0.000 1.414 26 T HN 1.039 nan 8.240 nan 0.000 0.488 27 E N 0.009 120.183 120.200 -0.044 0.000 4.138 27 E HA 0.720 5.070 4.350 0.000 0.000 0.369 27 E C 1.437 178.016 176.600 -0.035 0.000 0.995 27 E CA 1.204 57.585 56.400 -0.032 0.000 2.264 27 E CB -0.980 28.703 29.700 -0.028 0.000 1.876 27 E HN 1.556 nan 8.360 nan 0.000 0.697 28 Q N -0.370 119.414 119.800 -0.028 0.000 2.281 28 Q HA 0.358 4.698 4.340 0.000 0.000 0.215 28 Q C 1.360 177.346 176.000 -0.023 0.000 0.867 28 Q CA 0.713 56.502 55.803 -0.023 0.000 0.940 28 Q CB -0.593 28.136 28.738 -0.014 0.000 1.111 28 Q HN 0.998 nan 8.270 nan 0.000 0.513 29 S N 1.556 117.238 115.700 -0.029 0.000 2.552 29 S HA 0.339 4.809 4.470 0.000 0.000 0.289 29 S C -2.228 172.359 174.600 -0.022 0.000 1.304 29 S CA -0.799 57.388 58.200 -0.023 0.000 1.063 29 S CB -0.116 63.067 63.200 -0.027 0.000 0.848 29 S HN 0.387 nan 8.310 nan 0.000 0.499 30 P HA 0.045 nan 4.420 nan 0.000 0.242 30 P C -0.721 176.586 177.300 0.011 0.000 1.069 30 P CA 1.348 64.455 63.100 0.012 0.000 0.793 30 P CB -0.659 31.056 31.700 0.026 0.000 0.679 31 A N 3.666 126.487 122.820 0.002 0.000 2.488 31 A HA 0.779 5.099 4.320 0.000 0.000 0.298 31 A C -1.151 176.422 177.584 -0.019 0.000 1.044 31 A CA -0.611 51.415 52.037 -0.017 0.000 0.693 31 A CB 1.413 20.387 19.000 -0.044 0.000 1.272 31 A HN 0.499 nan 8.150 nan 0.000 0.402 32 I N 1.835 122.376 120.570 -0.048 0.000 2.689 32 I HA 0.687 4.857 4.170 0.000 0.000 0.299 32 I C -1.401 174.671 176.117 -0.074 0.000 1.059 32 I CA -1.037 60.236 61.300 -0.044 0.000 1.055 32 I CB 2.198 40.186 38.000 -0.020 0.000 1.243 32 I HN 0.399 nan 8.210 nan 0.000 0.425 33 V N 7.359 127.252 119.914 -0.037 0.000 2.384 33 V HA 0.433 4.553 4.120 0.000 0.000 0.287 33 V C -0.417 175.677 176.094 0.000 0.000 1.020 33 V CA -0.539 61.748 62.300 -0.023 0.000 0.850 33 V CB 1.253 33.073 31.823 -0.006 0.000 0.987 33 V HN 0.405 nan 8.190 nan 0.000 0.436 34 L N 8.059 129.292 121.223 0.016 0.000 2.334 34 L HA 0.749 5.090 4.340 0.000 0.000 0.272 34 L C -2.362 174.588 176.870 0.133 0.000 1.020 34 L CA -1.745 53.131 54.840 0.059 0.000 0.812 34 L CB 1.964 44.054 42.059 0.051 0.000 1.264 34 L HN 0.426 nan 8.230 nan 0.000 0.439 35 P HA 0.673 nan 4.420 nan 0.000 0.284 35 P C -1.649 175.795 177.300 0.238 0.000 1.287 35 P CA -0.499 62.655 63.100 0.090 0.000 0.824 35 P CB 1.225 32.931 31.700 0.010 0.000 1.180 36 F N -3.025 116.964 119.950 0.066 0.000 2.769 36 F HA 0.642 5.169 4.527 0.000 0.000 0.313 36 F C -1.954 173.931 175.800 0.142 0.000 1.146 36 F CA -0.823 57.243 58.000 0.111 0.000 0.934 36 F CB 1.408 40.491 39.000 0.137 0.000 1.283 36 F HN 0.302 nan 8.300 nan 0.000 0.443 37 Q N 2.684 122.698 119.800 0.356 0.000 2.364 37 Q HA 0.555 4.895 4.340 0.000 0.000 0.257 37 Q C -2.214 173.998 176.000 0.354 0.000 0.956 37 Q CA -0.635 55.294 55.803 0.210 0.000 0.924 37 Q CB 2.548 31.294 28.738 0.013 0.000 1.413 37 Q HN 0.826 nan 8.270 nan 0.000 0.418 38 F N -0.229 119.824 119.950 0.172 0.000 2.692 38 F HA 0.639 5.166 4.527 0.000 0.000 0.320 38 F C -0.824 175.024 175.800 0.081 0.000 1.123 38 F CA -1.221 56.849 58.000 0.116 0.000 0.961 38 F CB 1.182 40.256 39.000 0.122 0.000 1.383 38 F HN 0.396 nan 8.300 nan 0.000 0.483 39 E N 0.504 120.776 120.200 0.121 0.000 2.259 39 E HA 0.560 4.910 4.350 0.000 0.000 0.281 39 E C 0.090 176.708 176.600 0.029 0.000 1.027 39 E CA -0.091 56.301 56.400 -0.014 0.000 0.838 39 E CB 1.712 31.426 29.700 0.024 0.000 1.066 39 E HN 0.862 nan 8.360 nan 0.000 0.401 40 A N 3.646 126.398 122.820 -0.112 0.000 1.901 40 A HA 0.113 4.433 4.320 0.000 0.000 0.210 40 A C 0.992 178.545 177.584 -0.052 0.000 1.208 40 A CA 1.011 53.028 52.037 -0.033 0.000 0.644 40 A CB 0.482 19.409 19.000 -0.121 0.000 0.863 40 A HN 0.594 nan 8.150 nan 0.000 0.454 41 T N -2.017 112.446 114.554 -0.153 0.000 2.718 41 T HA 0.530 4.880 4.350 0.000 0.000 0.306 41 T C -1.271 173.152 174.700 -0.461 0.000 1.485 41 T CA 0.270 62.193 62.100 -0.295 0.000 0.997 41 T CB 1.361 70.007 68.868 -0.370 0.000 1.504 41 T HN 0.806 nan 8.240 nan 0.000 0.497 42 T N 0.277 114.445 114.554 -0.645 0.000 2.896 42 T HA 0.837 5.187 4.350 0.000 0.000 0.297 42 T C -1.455 172.738 174.700 -0.845 0.000 1.108 42 T CA -0.664 61.078 62.100 -0.596 0.000 1.004 42 T CB 1.284 70.002 68.868 -0.250 0.000 1.159 42 T HN 0.422 nan 8.240 nan 0.000 0.499 43 F N -0.475 119.438 119.950 -0.062 0.000 2.603 43 F HA 0.842 5.369 4.527 0.000 0.000 0.317 43 F C 1.327 177.086 175.800 -0.067 0.000 1.066 43 F CA -0.013 57.939 58.000 -0.079 0.000 0.941 43 F CB 2.075 41.014 39.000 -0.102 0.000 1.291 43 F HN 1.083 nan 8.300 nan 0.000 0.472 44 G N 0.047 108.922 108.800 0.126 0.000 2.905 44 G HA2 -0.318 3.642 3.960 0.000 0.000 0.199 44 G HA3 -0.318 3.642 3.960 0.000 0.000 0.199 44 G C 1.194 176.103 174.900 0.014 0.000 1.370 44 G CA 0.285 45.413 45.100 0.048 0.000 0.966 44 G HN 0.904 nan 8.290 nan 0.000 0.522 45 T N -0.483 114.072 114.554 0.001 0.000 2.737 45 T HA 0.401 4.751 4.350 0.000 0.000 0.269 45 T C 1.186 175.880 174.700 -0.011 0.000 1.040 45 T CA 2.690 64.784 62.100 -0.011 0.000 1.142 45 T CB -0.163 68.691 68.868 -0.023 0.000 0.861 45 T HN 2.292 nan 8.240 nan 0.000 0.456 46 A N 0.052 122.865 122.820 -0.011 0.000 2.483 46 A HA 0.565 4.885 4.320 0.000 0.000 0.294 46 A C -1.033 176.539 177.584 -0.020 0.000 1.077 46 A CA -0.643 51.386 52.037 -0.014 0.000 0.633 46 A CB 0.251 19.243 19.000 -0.013 0.000 1.318 46 A HN 0.379 nan 8.150 nan 0.000 0.455 47 E N 0.411 120.594 120.200 -0.029 0.000 2.465 47 E HA 0.356 4.706 4.350 0.000 0.000 0.260 47 E C -0.705 175.865 176.600 -0.050 0.000 0.980 47 E CA 0.659 57.020 56.400 -0.064 0.000 0.927 47 E CB 0.356 30.036 29.700 -0.034 0.000 0.934 47 E HN 0.451 nan 8.360 nan 0.000 0.459 48 T N 3.385 117.891 114.554 -0.080 0.000 2.812 48 T HA 0.608 4.958 4.350 0.000 0.000 0.282 48 T C -1.119 173.588 174.700 0.013 0.000 0.990 48 T CA -0.445 61.652 62.100 -0.006 0.000 0.960 48 T CB 1.527 70.431 68.868 0.059 0.000 0.948 48 T HN 0.523 nan 8.240 nan 0.000 0.438 49 A N 2.506 125.388 122.820 0.104 0.000 2.605 49 A HA 0.797 5.117 4.320 0.000 0.000 0.293 49 A C -0.068 177.600 177.584 0.139 0.000 1.216 49 A CA -0.690 51.490 52.037 0.239 0.000 0.742 49 A CB 0.364 19.579 19.000 0.359 0.000 1.170 49 A HN 0.994 nan 8.150 nan 0.000 0.443 50 A N 1.563 124.453 122.820 0.116 0.000 2.294 50 A HA 0.803 5.123 4.320 0.000 0.000 0.330 50 A C -0.035 177.586 177.584 0.060 0.000 1.133 50 A CA -0.480 51.591 52.037 0.057 0.000 0.836 50 A CB 0.926 19.928 19.000 0.004 0.000 1.190 50 A HN 0.719 nan 8.150 nan 0.000 0.492 51 Q N 1.053 120.881 119.800 0.045 0.000 3.300 51 Q HA 0.338 4.678 4.340 0.000 0.000 0.271 51 Q C -1.460 174.572 176.000 0.052 0.000 0.926 51 Q CA -0.264 55.568 55.803 0.048 0.000 0.788 51 Q CB 1.495 30.266 28.738 0.055 0.000 1.385 51 Q HN 0.563 nan 8.270 nan 0.000 0.424 52 V N 1.478 121.418 119.914 0.044 0.000 2.479 52 V HA 0.155 4.275 4.120 0.000 0.000 0.281 52 V C 0.207 176.384 176.094 0.138 0.000 1.031 52 V CA 0.227 62.578 62.300 0.086 0.000 1.038 52 V CB 1.142 33.012 31.823 0.078 0.000 0.981 52 V HN 0.473 nan 8.190 nan 0.000 0.478 53 S N 6.240 122.024 115.700 0.140 0.000 2.474 53 S HA 0.601 5.071 4.470 0.000 0.000 0.321 53 S C -0.351 174.337 174.600 0.147 0.000 1.080 53 S CA -0.625 57.665 58.200 0.151 0.000 1.106 53 S CB 1.028 64.288 63.200 0.100 0.000 0.984 53 S HN 0.442 nan 8.310 nan 0.000 0.464 54 L N 3.035 124.375 121.223 0.195 0.000 2.467 54 L HA 0.328 4.668 4.340 0.000 0.000 0.270 54 L C 1.279 178.179 176.870 0.050 0.000 1.205 54 L CA 0.827 55.742 54.840 0.124 0.000 0.828 54 L CB -0.285 41.867 42.059 0.154 0.000 1.101 54 L HN 0.904 nan 8.230 nan 0.000 0.479 55 Q N 0.155 119.945 119.800 -0.016 0.000 2.487 55 Q HA -0.178 4.162 4.340 0.000 0.000 0.270 55 Q C -0.177 175.816 176.000 -0.011 0.000 0.901 55 Q CA 0.911 56.706 55.803 -0.014 0.000 1.095 55 Q CB -0.972 27.777 28.738 0.020 0.000 1.286 55 Q HN 1.017 nan 8.270 nan 0.000 0.613 56 T N -2.373 112.162 114.554 -0.032 0.000 3.408 56 T HA 0.218 4.568 4.350 0.000 0.000 0.274 56 T C -0.108 174.552 174.700 -0.067 0.000 0.839 56 T CA 0.238 62.322 62.100 -0.027 0.000 0.881 56 T CB -0.042 68.831 68.868 0.007 0.000 1.210 56 T HN 0.524 nan 8.240 nan 0.000 0.644 57 A N 2.851 125.611 122.820 -0.099 0.000 2.524 57 A HA 0.174 4.494 4.320 0.000 0.000 0.271 57 A C 1.229 178.634 177.584 -0.299 0.000 1.097 57 A CA 0.304 52.203 52.037 -0.231 0.000 0.791 57 A CB -0.257 18.509 19.000 -0.391 0.000 1.028 57 A HN 0.359 nan 8.150 nan 0.000 0.518 58 D N 3.826 124.096 120.400 -0.216 0.000 2.133 58 D HA -0.168 4.472 4.640 0.000 0.000 0.192 58 D C -0.623 175.535 176.300 -0.236 0.000 1.001 58 D CA 2.041 55.937 54.000 -0.174 0.000 0.844 58 D CB -1.396 39.340 40.800 -0.106 0.000 0.944 58 D HN 0.419 nan 8.370 nan 0.000 0.447 59 P HA -0.111 nan 4.420 nan 0.000 0.214 59 P C 1.887 178.978 177.300 -0.349 0.000 1.163 59 P CA 0.815 63.713 63.100 -0.335 0.000 0.889 59 P CB -0.044 31.368 31.700 -0.480 0.000 0.790 60 I N -0.775 119.464 120.570 -0.551 0.000 2.208 60 I HA -0.274 3.896 4.170 0.000 0.000 0.245 60 I C 2.373 178.324 176.117 -0.276 0.000 1.097 60 I CA 2.241 63.254 61.300 -0.480 0.000 1.363 60 I CB -1.115 36.564 38.000 -0.535 0.000 1.051 60 I HN 0.153 nan 8.210 nan 0.000 0.413 61 T N -1.419 113.007 114.554 -0.214 0.000 2.867 61 T HA -0.220 4.130 4.350 0.000 0.000 0.268 61 T C 1.887 176.546 174.700 -0.069 0.000 1.057 61 T CA 0.984 63.013 62.100 -0.118 0.000 1.136 61 T CB -0.310 68.501 68.868 -0.096 0.000 0.874 61 T HN 0.265 nan 8.240 nan 0.000 0.466 62 K N 0.464 120.817 120.400 -0.077 0.000 2.360 62 K HA 0.029 4.349 4.320 0.000 0.000 0.201 62 K C 1.981 178.583 176.600 0.002 0.000 1.046 62 K CA 0.855 57.122 56.287 -0.032 0.000 0.940 62 K CB -0.206 32.275 32.500 -0.032 0.000 0.748 62 K HN 0.468 nan 8.250 nan 0.000 0.465 63 L N -0.402 120.813 121.223 -0.013 0.000 2.221 63 L HA -0.035 4.305 4.340 0.000 0.000 0.202 63 L C 2.251 179.182 176.870 0.101 0.000 1.074 63 L CA 1.133 55.995 54.840 0.036 0.000 0.795 63 L CB -0.180 41.867 42.059 -0.019 0.000 0.960 63 L HN 0.220 nan 8.230 nan 0.000 0.458 64 T N -2.904 111.673 114.554 0.037 0.000 3.148 64 T HA 0.136 4.486 4.350 0.000 0.000 0.253 64 T C 1.734 176.519 174.700 0.142 0.000 1.134 64 T CA 0.568 62.725 62.100 0.096 0.000 1.051 64 T CB 0.147 69.014 68.868 -0.002 0.000 0.959 64 T HN 0.214 nan 8.240 nan 0.000 0.525 65 A N 3.025 125.900 122.820 0.092 0.000 1.877 65 A HA 0.098 4.418 4.320 0.000 0.000 0.216 65 A C 0.236 177.835 177.584 0.026 0.000 1.186 65 A CA 1.055 53.118 52.037 0.044 0.000 0.620 65 A CB -1.539 17.470 19.000 0.013 0.000 0.822 65 A HN 0.495 nan 8.150 nan 0.000 0.443 66 P HA -0.001 nan 4.420 nan 0.000 0.226 66 P C -0.412 176.627 177.300 -0.436 0.000 1.153 66 P CA 0.816 63.755 63.100 -0.267 0.000 0.777 66 P CB -0.021 31.418 31.700 -0.436 0.000 0.794 67 Y N -2.088 118.219 120.300 0.011 0.000 2.602 67 Y HA 0.495 5.045 4.550 0.000 0.000 0.330 67 Y C 1.730 177.650 175.900 0.033 0.000 1.114 67 Y CA -0.966 57.150 58.100 0.027 0.000 1.182 67 Y CB 0.875 39.358 38.460 0.039 0.000 1.305 67 Y HN -0.424 nan 8.280 nan 0.000 0.502 68 R N -0.456 120.174 120.500 0.216 0.000 2.404 68 R HA 0.118 4.458 4.340 0.000 0.000 0.237 68 R C -0.819 175.589 176.300 0.180 0.000 0.907 68 R CA 0.197 56.386 56.100 0.148 0.000 1.063 68 R CB 0.346 30.710 30.300 0.108 0.000 1.134 68 R HN 0.872 nan 8.270 nan 0.000 0.529 69 H N -0.096 119.041 119.070 0.111 0.000 2.906 69 H HA 0.517 5.073 4.556 0.000 0.000 0.324 69 H C -1.568 173.782 175.328 0.037 0.000 0.973 69 H CA -0.458 55.635 56.048 0.074 0.000 1.321 69 H CB 1.561 31.363 29.762 0.066 0.000 1.535 69 H HN 0.198 nan 8.280 nan 0.000 0.518 70 A N 4.442 127.286 122.820 0.040 0.000 2.355 70 A HA 0.568 4.888 4.320 0.000 0.000 0.324 70 A C -1.075 176.503 177.584 -0.011 0.000 1.117 70 A CA -0.714 51.333 52.037 0.018 0.000 0.785 70 A CB 1.704 20.685 19.000 -0.032 0.000 1.254 70 A HN 0.720 nan 8.150 nan 0.000 0.453 71 Q N 2.093 121.902 119.800 0.014 0.000 2.280 71 Q HA 0.477 4.817 4.340 0.000 0.000 0.259 71 Q C -1.688 174.313 176.000 0.003 0.000 0.964 71 Q CA -0.478 55.326 55.803 0.002 0.000 0.844 71 Q CB 1.313 30.091 28.738 0.067 0.000 1.334 71 Q HN 0.742 nan 8.270 nan 0.000 0.423 72 I N 3.942 124.505 120.570 -0.011 0.000 2.648 72 I HA -0.000 4.170 4.170 0.000 0.000 0.284 72 I C 0.617 176.739 176.117 0.008 0.000 1.153 72 I CA 0.070 61.383 61.300 0.022 0.000 1.426 72 I CB 1.127 39.129 38.000 0.002 0.000 1.381 72 I HN 0.606 nan 8.210 nan 0.000 0.571 73 V N 3.879 123.811 119.914 0.030 0.000 3.219 73 V HA 0.211 4.331 4.120 0.000 0.000 0.240 73 V C 0.417 176.503 176.094 -0.015 0.000 1.222 73 V CA 0.399 62.701 62.300 0.003 0.000 1.181 73 V CB 0.216 32.045 31.823 0.010 0.000 0.941 73 V HN 0.752 nan 8.190 nan 0.000 0.471 74 E N -1.083 119.114 120.200 -0.005 0.000 2.366 74 E HA 0.602 4.952 4.350 0.000 0.000 0.278 74 E C -2.087 174.485 176.600 -0.047 0.000 0.923 74 E CA -0.254 56.119 56.400 -0.044 0.000 0.761 74 E CB 2.762 32.429 29.700 -0.055 0.000 1.231 74 E HN 0.243 nan 8.360 nan 0.000 0.443 75 C N 3.577 122.822 119.300 -0.093 0.000 3.218 75 C HA 0.545 5.005 4.460 0.000 0.000 0.420 75 C C -2.125 172.804 174.990 -0.101 0.000 0.987 75 C CA -0.503 58.462 59.018 -0.088 0.000 1.196 75 C CB 0.567 28.250 27.740 -0.095 0.000 1.576 75 C HN 0.850 nan 8.230 nan 0.000 0.594 76 K N 4.174 124.595 120.400 0.036 0.000 2.556 76 K HA 0.873 5.193 4.320 0.000 0.000 0.274 76 K C -1.159 175.621 176.600 0.300 0.000 0.966 76 K CA -0.510 55.880 56.287 0.172 0.000 0.865 76 K CB 1.800 34.337 32.500 0.062 0.000 1.444 76 K HN 1.016 nan 8.250 nan 0.000 0.433 77 A N 2.744 125.790 122.820 0.377 0.000 2.305 77 A HA 0.659 4.979 4.320 0.000 0.000 0.322 77 A C -0.580 177.021 177.584 0.029 0.000 1.187 77 A CA -0.964 51.171 52.037 0.163 0.000 0.825 77 A CB 0.252 19.258 19.000 0.010 0.000 1.164 77 A HN 0.669 nan 8.150 nan 0.000 0.498 78 I N 2.471 123.018 120.570 -0.039 0.000 2.441 78 I HA 0.317 4.487 4.170 0.000 0.000 0.295 78 I C -0.577 175.485 176.117 -0.091 0.000 0.994 78 I CA -0.436 60.817 61.300 -0.078 0.000 1.144 78 I CB 1.728 39.682 38.000 -0.076 0.000 1.314 78 I HN 0.501 nan 8.210 nan 0.000 0.445 79 L N 6.507 127.645 121.223 -0.142 0.000 2.295 79 L HA 0.442 4.782 4.340 0.000 0.000 0.281 79 L C -0.405 176.401 176.870 -0.107 0.000 1.018 79 L CA -0.234 54.530 54.840 -0.127 0.000 0.841 79 L CB 1.263 43.172 42.059 -0.251 0.000 1.218 79 L HN 0.679 nan 8.230 nan 0.000 0.424 80 T N 2.152 116.679 114.554 -0.046 0.000 2.809 80 T HA 0.604 4.954 4.350 0.000 0.000 0.296 80 T C -2.710 171.985 174.700 -0.009 0.000 1.015 80 T CA -1.974 60.104 62.100 -0.037 0.000 0.954 80 T CB 1.469 70.318 68.868 -0.031 0.000 0.950 80 T HN 0.259 nan 8.240 nan 0.000 0.450 81 P HA 0.421 nan 4.420 nan 0.000 0.284 81 P C 0.049 177.347 177.300 -0.003 0.000 1.258 81 P CA -0.377 62.720 63.100 -0.004 0.000 0.824 81 P CB 0.956 32.645 31.700 -0.018 0.000 1.038 82 T N -2.970 111.586 114.554 0.004 0.000 2.944 82 T HA 0.278 4.628 4.350 0.000 0.000 0.284 82 T C 0.831 175.529 174.700 -0.002 0.000 1.010 82 T CA -0.433 61.667 62.100 0.000 0.000 1.025 82 T CB 0.475 69.345 68.868 0.004 0.000 1.079 82 T HN 0.392 nan 8.240 nan 0.000 0.516 83 D N 0.858 121.256 120.400 -0.004 0.000 2.228 83 D HA -0.183 4.457 4.640 0.000 0.000 0.203 83 D C 1.669 177.967 176.300 -0.004 0.000 0.988 83 D CA 0.728 54.726 54.000 -0.004 0.000 0.864 83 D CB -0.504 40.293 40.800 -0.004 0.000 0.928 83 D HN 0.284 nan 8.370 nan 0.000 0.469 84 L N 0.606 121.828 121.223 -0.002 0.000 2.189 84 L HA -0.107 4.233 4.340 0.000 0.000 0.214 84 L C 2.592 179.460 176.870 -0.003 0.000 1.097 84 L CA 1.443 56.282 54.840 -0.002 0.000 0.764 84 L CB -1.103 40.957 42.059 0.001 0.000 0.900 84 L HN 0.243 nan 8.230 nan 0.000 0.436 85 A N -0.260 122.558 122.820 -0.004 0.000 1.917 85 A HA -0.223 4.097 4.320 0.000 0.000 0.219 85 A C 2.384 179.961 177.584 -0.011 0.000 1.182 85 A CA 2.397 54.428 52.037 -0.009 0.000 0.633 85 A CB -1.193 17.801 19.000 -0.010 0.000 0.819 85 A HN 0.350 nan 8.150 nan 0.000 0.448 86 V N -2.198 117.711 119.914 -0.008 0.000 2.324 86 V HA -0.245 3.875 4.120 0.000 0.000 0.250 86 V C 2.216 178.305 176.094 -0.008 0.000 1.060 86 V CA 2.704 64.999 62.300 -0.008 0.000 1.042 86 V CB -1.425 30.395 31.823 -0.006 0.000 0.650 86 V HN 0.393 nan 8.190 nan 0.000 0.450 87 S N 0.805 116.500 115.700 -0.007 0.000 2.383 87 S HA -0.010 4.460 4.470 0.000 0.000 0.227 87 S C 1.175 175.769 174.600 -0.009 0.000 1.026 87 S CA 1.371 59.567 58.200 -0.007 0.000 0.981 87 S CB -0.405 62.791 63.200 -0.006 0.000 0.818 87 S HN 0.761 nan 8.310 nan 0.000 0.472 88 N N 1.652 120.346 118.700 -0.011 0.000 2.757 88 N HA 0.222 4.962 4.740 0.000 0.000 0.296 88 N C -3.078 172.419 175.510 -0.022 0.000 1.874 88 N CA -1.010 52.031 53.050 -0.015 0.000 0.885 88 N CB 1.086 39.565 38.487 -0.013 0.000 1.242 88 N HN 0.278 nan 8.380 nan 0.000 0.488 89 P HA -0.063 nan 4.420 nan 0.000 0.261 89 P C 0.359 177.630 177.300 -0.048 0.000 1.173 89 P CA 0.329 63.411 63.100 -0.030 0.000 0.760 89 P CB 0.884 32.570 31.700 -0.022 0.000 0.783 90 L N 0.976 122.157 121.223 -0.070 0.000 2.798 90 L HA 0.931 5.271 4.340 0.000 0.000 0.230 90 L C 0.045 176.832 176.870 -0.138 0.000 1.868 90 L CA -0.770 54.001 54.840 -0.116 0.000 2.126 90 L CB 0.710 42.680 42.059 -0.149 0.000 2.569 90 L HN 0.363 nan 8.230 nan 0.000 0.592 91 T N 0.713 115.130 114.554 -0.229 0.000 4.445 91 T HA 0.379 4.729 4.350 0.000 0.000 0.365 91 T C -1.234 173.209 174.700 -0.429 0.000 0.885 91 T CA -0.350 61.613 62.100 -0.228 0.000 0.987 91 T CB 0.491 69.264 68.868 -0.158 0.000 1.150 91 T HN 0.935 nan 8.240 nan 0.000 0.464 92 V N 3.681 123.374 119.914 -0.368 0.000 2.612 92 V HA 0.892 5.012 4.120 0.000 0.000 0.301 92 V C -1.431 174.602 176.094 -0.102 0.000 1.046 92 V CA -0.702 61.312 62.300 -0.477 0.000 0.946 92 V CB 1.293 32.722 31.823 -0.657 0.000 1.003 92 V HN 0.696 nan 8.190 nan 0.000 0.459 93 Y N 3.737 124.001 120.300 -0.061 0.000 2.352 93 Y HA 0.836 5.386 4.550 0.000 0.000 0.339 93 Y C -0.142 175.779 175.900 0.035 0.000 0.992 93 Y CA -1.629 56.473 58.100 0.003 0.000 1.100 93 Y CB 1.601 40.092 38.460 0.052 0.000 1.192 93 Y HN 0.644 nan 8.280 nan 0.000 0.458 94 L N 2.224 123.568 121.223 0.202 0.000 2.354 94 L HA 1.004 5.344 4.340 0.000 0.000 0.264 94 L C -0.738 176.151 176.870 0.031 0.000 1.008 94 L CA -0.957 53.938 54.840 0.092 0.000 0.819 94 L CB 2.339 44.464 42.059 0.110 0.000 1.339 94 L HN 0.745 nan 8.230 nan 0.000 0.420 95 A N 1.304 124.088 122.820 -0.060 0.000 2.560 95 A HA 0.485 4.805 4.320 0.000 0.000 0.300 95 A C -2.313 175.257 177.584 -0.025 0.000 1.062 95 A CA -0.567 51.465 52.037 -0.007 0.000 0.767 95 A CB 0.327 19.345 19.000 0.030 0.000 1.288 95 A HN 0.611 nan 8.150 nan 0.000 0.396 96 W N 1.739 123.078 121.300 0.065 0.000 2.417 96 W HA 0.597 5.257 4.660 0.000 0.000 0.317 96 W C 0.065 176.625 176.519 0.067 0.000 1.121 96 W CA -0.178 57.208 57.345 0.068 0.000 1.208 96 W CB 2.189 31.686 29.460 0.062 0.000 1.253 96 W HN 0.970 nan 8.180 nan 0.000 0.533 97 V N 1.149 121.277 119.914 0.357 0.000 3.048 97 V HA 0.575 4.695 4.120 0.000 0.000 0.303 97 V C -2.642 173.570 176.094 0.196 0.000 1.214 97 V CA -3.032 59.402 62.300 0.223 0.000 0.984 97 V CB 1.672 33.589 31.823 0.156 0.000 1.054 97 V HN 0.346 nan 8.190 nan 0.000 0.430 98 P HA 0.177 nan 4.420 nan 0.000 0.269 98 P C 0.916 178.281 177.300 0.109 0.000 1.215 98 P CA 0.683 63.851 63.100 0.112 0.000 0.780 98 P CB 1.307 33.055 31.700 0.080 0.000 0.898 99 A N 3.438 126.320 122.820 0.104 0.000 1.997 99 A HA -0.278 4.042 4.320 0.000 0.000 0.221 99 A C 1.848 179.476 177.584 0.073 0.000 1.172 99 A CA 2.099 54.191 52.037 0.091 0.000 0.645 99 A CB -1.286 17.765 19.000 0.085 0.000 0.813 99 A HN 0.544 nan 8.150 nan 0.000 0.454 100 N N 0.578 119.319 118.700 0.068 0.000 2.084 100 N HA -0.066 4.674 4.740 0.000 0.000 0.190 100 N C 1.039 176.580 175.510 0.052 0.000 1.030 100 N CA 1.022 54.105 53.050 0.055 0.000 0.849 100 N CB -0.882 37.636 38.487 0.052 0.000 1.012 100 N HN 0.343 nan 8.380 nan 0.000 0.423 101 S N 2.382 118.118 115.700 0.060 0.000 2.931 101 S HA -0.034 4.436 4.470 0.000 0.000 0.342 101 S C -1.532 173.097 174.600 0.049 0.000 1.220 101 S CA -0.930 57.304 58.200 0.057 0.000 1.045 101 S CB 0.378 63.621 63.200 0.072 0.000 0.758 101 S HN 0.197 nan 8.310 nan 0.000 0.508 102 P HA 0.137 nan 4.420 nan 0.000 0.252 102 P C 0.073 177.390 177.300 0.028 0.000 1.265 102 P CA 0.037 63.155 63.100 0.030 0.000 0.775 102 P CB -0.401 31.313 31.700 0.023 0.000 1.128 103 A N 0.309 123.150 122.820 0.035 0.000 2.462 103 A HA 0.398 4.718 4.320 0.000 0.000 0.243 103 A C 0.381 177.982 177.584 0.028 0.000 1.076 103 A CA 0.457 52.513 52.037 0.030 0.000 0.773 103 A CB -0.107 18.919 19.000 0.043 0.000 1.010 103 A HN 0.139 nan 8.150 nan 0.000 0.493 104 T N 3.746 118.308 114.554 0.013 0.000 2.885 104 T HA 0.460 4.810 4.350 0.000 0.000 0.285 104 T C -2.016 172.688 174.700 0.007 0.000 1.019 104 T CA -1.037 61.069 62.100 0.009 0.000 1.010 104 T CB 1.682 70.542 68.868 -0.013 0.000 1.022 104 T HN 0.375 nan 8.240 nan 0.000 0.466 105 P HA -0.184 nan 4.420 nan 0.000 0.217 105 P C 1.798 179.082 177.300 -0.026 0.000 1.151 105 P CA 1.367 64.520 63.100 0.088 0.000 0.849 105 P CB -0.153 31.661 31.700 0.189 0.000 0.787 106 T N -3.541 110.885 114.554 -0.214 0.000 3.051 106 T HA -0.151 4.199 4.350 0.000 0.000 0.269 106 T C 1.217 175.795 174.700 -0.204 0.000 1.127 106 T CA 0.888 62.729 62.100 -0.431 0.000 1.107 106 T CB -0.789 67.863 68.868 -0.360 0.000 0.898 106 T HN 0.320 nan 8.240 nan 0.000 0.517 107 Q N -0.263 119.475 119.800 -0.103 0.000 2.155 107 Q HA 0.457 4.797 4.340 0.000 0.000 0.220 107 Q C 1.444 177.406 176.000 -0.064 0.000 0.819 107 Q CA -0.309 55.448 55.803 -0.076 0.000 1.032 107 Q CB -0.070 28.638 28.738 -0.050 0.000 1.151 107 Q HN 0.416 nan 8.270 nan 0.000 0.487 108 I N 0.877 121.418 120.570 -0.048 0.000 2.151 108 I HA -0.334 3.836 4.170 0.000 0.000 0.243 108 I C 1.792 177.834 176.117 -0.126 0.000 1.080 108 I CA 1.647 62.920 61.300 -0.045 0.000 1.339 108 I CB -0.089 37.932 38.000 0.034 0.000 1.039 108 I HN 0.329 nan 8.210 nan 0.000 0.409 109 L N -0.023 121.049 121.223 -0.252 0.000 2.549 109 L HA -0.108 4.232 4.340 0.000 0.000 0.229 109 L C 2.346 179.129 176.870 -0.145 0.000 1.158 109 L CA 0.650 55.329 54.840 -0.267 0.000 0.842 109 L CB -0.458 41.364 42.059 -0.395 0.000 0.952 109 L HN 0.185 nan 8.230 nan 0.000 0.452 110 R N -0.510 119.931 120.500 -0.098 0.000 2.334 110 R HA 0.166 4.506 4.340 0.000 0.000 0.216 110 R C -0.018 176.278 176.300 -0.007 0.000 0.905 110 R CA -0.084 55.986 56.100 -0.049 0.000 1.064 110 R CB 0.544 30.817 30.300 -0.045 0.000 1.046 110 R HN 0.078 nan 8.270 nan 0.000 0.508 111 V N 0.178 120.091 119.914 -0.001 0.000 2.837 111 V HA 0.055 4.175 4.120 0.000 0.000 0.310 111 V C 0.736 176.887 176.094 0.095 0.000 1.059 111 V CA -0.531 61.801 62.300 0.054 0.000 1.004 111 V CB 1.597 33.451 31.823 0.051 0.000 1.045 111 V HN 0.174 nan 8.190 nan 0.000 0.465 112 Y N 2.537 122.841 120.300 0.007 0.000 2.089 112 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 112 Y C 2.160 178.073 175.900 0.022 0.000 1.139 112 Y CA 2.093 60.200 58.100 0.011 0.000 1.123 112 Y CB -0.390 38.082 38.460 0.021 0.000 0.980 112 Y HN 0.752 nan 8.280 nan 0.000 0.493 113 G N 0.025 108.770 108.800 -0.092 0.000 2.498 113 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 113 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 113 G C 0.874 175.717 174.900 -0.096 0.000 1.119 113 G CA 0.349 45.361 45.100 -0.148 0.000 0.766 113 G HN 0.650 nan 8.290 nan 0.000 0.552 114 G N 0.108 108.864 108.800 -0.072 0.000 2.134 114 G HA2 0.276 4.236 3.960 0.000 0.000 0.253 114 G HA3 0.276 4.236 3.960 0.000 0.000 0.253 114 G C -0.085 174.730 174.900 -0.141 0.000 0.960 114 G CA 0.085 45.130 45.100 -0.091 0.000 0.922 114 G HN 0.300 nan 8.290 nan 0.000 0.394 115 Q N 0.181 119.903 119.800 -0.131 0.000 2.413 115 Q HA 0.604 4.944 4.340 0.000 0.000 0.276 115 Q C -0.702 175.099 176.000 -0.332 0.000 1.099 115 Q CA -0.799 54.846 55.803 -0.263 0.000 0.814 115 Q CB 2.366 31.025 28.738 -0.131 0.000 1.379 115 Q HN 0.523 nan 8.270 nan 0.000 0.436 116 S N 1.870 117.217 115.700 -0.589 0.000 2.746 116 S HA 0.602 5.072 4.470 0.000 0.000 0.273 116 S C -1.494 172.804 174.600 -0.505 0.000 1.172 116 S CA -0.456 57.572 58.200 -0.285 0.000 1.116 116 S CB -0.101 63.014 63.200 -0.141 0.000 1.057 116 S HN 0.357 nan 8.310 nan 0.000 0.483 117 F N 2.896 122.884 119.950 0.062 0.000 2.425 117 F HA 0.478 5.005 4.527 0.000 0.000 0.331 117 F C 1.296 177.076 175.800 -0.033 0.000 1.085 117 F CA -0.802 57.197 58.000 -0.001 0.000 1.028 117 F CB 1.400 40.383 39.000 -0.029 0.000 1.177 117 F HN 0.306 nan 8.300 nan 0.000 0.487 118 V N 1.219 121.214 119.914 0.134 0.000 2.575 118 V HA 0.047 4.167 4.120 0.000 0.000 0.242 118 V C 0.404 176.505 176.094 0.013 0.000 1.045 118 V CA -0.014 62.312 62.300 0.042 0.000 1.065 118 V CB -0.538 31.302 31.823 0.029 0.000 0.717 118 V HN 0.631 nan 8.190 nan 0.000 0.467 119 L N 0.166 121.407 121.223 0.031 0.000 0.722 119 L HA -0.122 4.218 4.340 0.000 0.000 0.359 119 L C 0.670 177.532 176.870 -0.013 0.000 1.004 119 L CA 0.553 55.391 54.840 -0.004 0.000 1.220 119 L CB -1.474 40.564 42.059 -0.035 0.000 0.106 119 L HN 0.521 nan 8.230 nan 0.000 0.138 120 G N 0.612 109.405 108.800 -0.011 0.000 2.173 120 G HA2 0.348 4.308 3.960 0.000 0.000 0.142 120 G HA3 0.348 4.308 3.960 0.000 0.000 0.142 120 G C 0.739 175.635 174.900 -0.006 0.000 1.019 120 G CA 0.170 45.264 45.100 -0.011 0.000 0.699 120 G HN 2.360 nan 8.290 nan 0.000 0.495 121 G N -0.792 108.006 108.800 -0.003 0.000 2.324 121 G HA2 0.321 4.281 3.960 0.000 0.000 0.292 121 G HA3 0.321 4.281 3.960 0.000 0.000 0.292 121 G C 0.744 175.645 174.900 0.002 0.000 1.079 121 G CA 1.080 46.179 45.100 -0.001 0.000 1.026 121 G HN 2.257 nan 8.290 nan 0.000 0.506 122 A N -2.508 120.316 122.820 0.006 0.000 2.577 122 A HA 0.745 5.065 4.320 0.000 0.000 0.195 122 A C 0.652 178.246 177.584 0.016 0.000 1.407 122 A CA 0.913 52.955 52.037 0.008 0.000 1.056 122 A CB -0.135 18.867 19.000 0.004 0.000 1.165 122 A HN 2.290 nan 8.150 nan 0.000 0.472 123 I N -0.079 120.506 120.570 0.024 0.000 2.468 123 I HA 0.858 5.028 4.170 0.000 0.000 0.285 123 I C -0.158 175.988 176.117 0.049 0.000 1.039 123 I CA -0.302 61.026 61.300 0.047 0.000 1.074 123 I CB 0.970 39.010 38.000 0.066 0.000 1.228 123 I HN 0.233 nan 8.210 nan 0.000 0.436 124 S N 3.514 119.247 115.700 0.055 0.000 2.532 124 S HA 0.939 5.409 4.470 0.000 0.000 0.301 124 S C 0.217 174.861 174.600 0.073 0.000 1.083 124 S CA 0.369 58.595 58.200 0.044 0.000 1.025 124 S CB 1.528 64.745 63.200 0.028 0.000 1.056 124 S HN 2.357 nan 8.310 nan 0.000 0.494 125 A N 2.174 125.025 122.820 0.051 0.000 3.076 125 A HA 0.663 4.983 4.320 0.000 0.000 0.192 125 A C 0.105 177.698 177.584 0.015 0.000 1.076 125 A CA 0.260 52.338 52.037 0.069 0.000 1.235 125 A CB -0.777 18.307 19.000 0.140 0.000 1.249 125 A HN 2.317 nan 8.150 nan 0.000 0.622 126 A N -1.191 121.633 122.820 0.006 0.000 2.436 126 A HA 0.471 4.791 4.320 0.000 0.000 0.686 126 A C 0.456 178.024 177.584 -0.027 0.000 0.139 126 A CA 0.676 52.709 52.037 -0.008 0.000 0.025 126 A CB -1.655 17.343 19.000 -0.004 0.000 3.974 126 A HN 2.371 nan 8.150 nan 0.000 0.548 127 K N 0.871 121.257 120.400 -0.024 0.000 2.366 127 K HA 0.507 4.827 4.320 0.000 0.000 0.272 127 K C 1.048 177.620 176.600 -0.046 0.000 1.151 127 K CA 1.533 57.802 56.287 -0.031 0.000 1.173 127 K CB -1.548 30.937 32.500 -0.024 0.000 0.853 127 K HN 2.589 nan 8.250 nan 0.000 0.473 128 T N 0.339 114.856 114.554 -0.061 0.000 0.564 128 T HA -0.150 4.200 4.350 0.000 0.000 0.771 128 T C 0.063 174.689 174.700 -0.124 0.000 0.992 128 T CA 0.304 62.353 62.100 -0.084 0.000 4.064 128 T CB -1.199 67.629 68.868 -0.068 0.000 2.295 128 T HN 0.762 nan 8.240 nan 0.000 0.396 129 I N 3.729 124.181 120.570 -0.197 0.000 2.337 129 I HA 0.363 4.533 4.170 0.000 0.000 0.291 129 I C 0.894 176.827 176.117 -0.307 0.000 1.046 129 I CA 0.007 61.096 61.300 -0.350 0.000 1.324 129 I CB 0.478 38.105 38.000 -0.622 0.000 1.409 129 I HN 0.666 nan 8.210 nan 0.000 0.494 130 E N 6.026 126.098 120.200 -0.213 0.000 2.292 130 E HA 0.567 4.917 4.350 0.000 0.000 0.272 130 E C -1.384 175.211 176.600 -0.008 0.000 0.881 130 E CA -0.972 55.367 56.400 -0.102 0.000 0.754 130 E CB 2.928 32.598 29.700 -0.050 0.000 1.201 130 E HN 0.280 nan 8.360 nan 0.000 0.425 131 V N 3.057 123.018 119.914 0.078 0.000 2.350 131 V HA 0.418 4.538 4.120 0.000 0.000 0.285 131 V C -2.651 173.617 176.094 0.291 0.000 1.014 131 V CA -2.264 60.148 62.300 0.188 0.000 0.831 131 V CB 1.328 33.291 31.823 0.233 0.000 1.000 131 V HN 0.599 nan 8.190 nan 0.000 0.433 132 P HA 0.129 nan 4.420 nan 0.000 0.271 132 P C 0.311 177.625 177.300 0.023 0.000 1.244 132 P CA -0.196 62.967 63.100 0.104 0.000 0.793 132 P CB 0.816 32.538 31.700 0.037 0.000 0.984 133 L N 1.101 122.170 121.223 -0.255 0.000 2.129 133 L HA 0.141 4.481 4.340 0.000 0.000 0.200 133 L C 1.414 178.125 176.870 -0.264 0.000 1.159 133 L CA 2.065 56.538 54.840 -0.610 0.000 0.795 133 L CB -1.049 40.596 42.059 -0.691 0.000 0.951 133 L HN 0.727 nan 8.230 nan 0.000 0.463 134 N N -4.710 113.884 118.700 -0.177 0.000 2.465 134 N HA -0.215 4.525 4.740 0.000 0.000 0.162 134 N C 0.806 176.270 175.510 -0.076 0.000 1.661 134 N CA 0.724 53.728 53.050 -0.078 0.000 3.294 134 N CB -0.585 37.890 38.487 -0.019 0.000 1.505 134 N HN 0.251 nan 8.380 nan 0.000 1.131 135 L N -0.270 120.886 121.223 -0.110 0.000 3.737 135 L HA -0.367 3.973 4.340 0.000 0.000 0.370 135 L C 0.649 177.487 176.870 -0.053 0.000 0.709 135 L CA 2.318 57.105 54.840 -0.089 0.000 2.983 135 L CB -1.669 40.342 42.059 -0.079 0.000 0.704 135 L HN 0.334 nan 8.230 nan 0.000 0.728 136 D N 0.141 120.523 120.400 -0.031 0.000 2.219 136 D HA -0.076 4.564 4.640 0.000 0.000 0.205 136 D C 2.045 178.343 176.300 -0.003 0.000 0.970 136 D CA 1.701 55.693 54.000 -0.014 0.000 0.851 136 D CB -0.051 40.749 40.800 -0.000 0.000 0.943 136 D HN 0.726 nan 8.370 nan 0.000 0.488 137 S N -0.076 115.628 115.700 0.006 0.000 2.406 137 S HA -0.010 4.460 4.470 0.000 0.000 0.228 137 S C 1.236 175.849 174.600 0.021 0.000 1.020 137 S CA 0.506 58.725 58.200 0.031 0.000 0.965 137 S CB -0.245 62.992 63.200 0.062 0.000 0.798 137 S HN 0.155 nan 8.310 nan 0.000 0.488 138 V N -1.042 118.866 119.914 -0.010 0.000 3.119 138 V HA 0.559 4.679 4.120 0.000 0.000 0.311 138 V C -0.781 175.283 176.094 -0.049 0.000 1.259 138 V CA -1.520 60.771 62.300 -0.014 0.000 1.067 138 V CB 1.303 33.120 31.823 -0.011 0.000 1.123 138 V HN 0.290 nan 8.190 nan 0.000 0.463 139 N N -0.321 118.341 118.700 -0.063 0.000 2.421 139 N HA 0.431 5.171 4.740 0.000 0.000 0.285 139 N C 0.342 175.767 175.510 -0.142 0.000 1.027 139 N CA -0.918 52.052 53.050 -0.133 0.000 0.918 139 N CB 1.449 39.825 38.487 -0.186 0.000 1.152 139 N HN 0.718 nan 8.380 nan 0.000 0.485 140 R N 2.937 123.341 120.500 -0.160 0.000 2.391 140 R HA 0.181 4.521 4.340 0.000 0.000 0.249 140 R C 1.031 177.244 176.300 -0.144 0.000 0.957 140 R CA -0.131 55.893 56.100 -0.127 0.000 1.093 140 R CB -0.031 30.212 30.300 -0.095 0.000 1.156 140 R HN 0.503 nan 8.270 nan 0.000 0.526 141 M N 0.836 120.298 119.600 -0.229 0.000 2.073 141 M HA 0.082 4.562 4.480 0.000 0.000 0.259 141 M C 2.449 178.687 176.300 -0.104 0.000 1.079 141 M CA 1.834 56.999 55.300 -0.225 0.000 1.131 141 M CB -1.070 31.275 32.600 -0.426 0.000 1.316 141 M HN 0.356 nan 8.290 nan 0.000 0.415 142 L N -1.453 119.747 121.223 -0.038 0.000 4.081 142 L HA -0.293 4.047 4.340 0.000 0.000 0.374 142 L C 0.802 177.674 176.870 0.003 0.000 0.713 142 L CA 2.315 57.147 54.840 -0.013 0.000 2.809 142 L CB -1.968 40.062 42.059 -0.049 0.000 0.820 142 L HN 0.440 nan 8.230 nan 0.000 0.697 143 K N -0.349 120.042 120.400 -0.015 0.000 2.616 143 K HA 0.583 4.903 4.320 0.000 0.000 0.255 143 K C -1.152 175.415 176.600 -0.055 0.000 0.995 143 K CA 0.053 56.336 56.287 -0.008 0.000 0.860 143 K CB 1.468 33.966 32.500 -0.003 0.000 1.264 143 K HN 0.678 nan 8.250 nan 0.000 0.451 144 D N 0.506 120.905 120.400 -0.002 0.000 3.158 144 D HA 0.307 4.947 4.640 0.000 0.000 0.314 144 D C 0.303 176.601 176.300 -0.002 0.000 1.308 144 D CA -0.350 53.635 54.000 -0.025 0.000 1.001 144 D CB 1.650 42.513 40.800 0.104 0.000 1.389 144 D HN 0.294 nan 8.370 nan 0.000 0.595 145 S N -0.843 114.857 115.700 0.000 0.000 2.461 145 S HA 0.127 4.597 4.470 0.000 0.000 0.228 145 S C 0.849 175.398 174.600 -0.085 0.000 1.005 145 S CA 0.348 58.537 58.200 -0.019 0.000 0.942 145 S CB 0.060 63.263 63.200 0.004 0.000 0.776 145 S HN 0.369 nan 8.310 nan 0.000 0.514 146 V N -1.373 118.431 119.914 -0.183 0.000 3.046 146 V HA 0.636 4.756 4.120 0.000 0.000 0.316 146 V C -0.492 175.398 176.094 -0.340 0.000 1.104 146 V CA -0.845 61.276 62.300 -0.298 0.000 1.006 146 V CB 1.564 33.111 31.823 -0.460 0.000 1.058 146 V HN -0.094 nan 8.190 nan 0.000 0.440 147 T N 2.829 117.228 114.554 -0.257 0.000 2.811 147 T HA 0.512 4.862 4.350 0.000 0.000 0.309 147 T C -0.596 174.012 174.700 -0.153 0.000 1.005 147 T CA 0.191 62.209 62.100 -0.137 0.000 0.955 147 T CB -0.539 68.293 68.868 -0.061 0.000 0.970 147 T HN 0.548 nan 8.240 nan 0.000 0.496 148 Y N 1.683 121.972 120.300 -0.019 0.000 2.379 148 Y HA 0.162 4.712 4.550 0.000 0.000 0.337 148 Y C 2.282 178.181 175.900 -0.001 0.000 1.238 148 Y CA -0.312 57.782 58.100 -0.011 0.000 1.405 148 Y CB 0.479 38.929 38.460 -0.016 0.000 1.310 148 Y HN 0.640 nan 8.280 nan 0.000 0.569 149 T N -3.165 111.486 114.554 0.161 0.000 2.983 149 T HA -0.079 4.271 4.350 0.000 0.000 0.250 149 T C 0.527 175.286 174.700 0.099 0.000 1.037 149 T CA 0.580 62.740 62.100 0.100 0.000 1.142 149 T CB -0.239 68.669 68.868 0.068 0.000 0.876 149 T HN 0.637 nan 8.240 nan 0.000 0.455 150 D N 3.596 124.058 120.400 0.104 0.000 3.032 150 D HA 0.137 4.777 4.640 0.000 0.000 0.241 150 D C 0.579 176.913 176.300 0.057 0.000 1.196 150 D CA -0.314 53.732 54.000 0.075 0.000 0.927 150 D CB -0.722 40.114 40.800 0.060 0.000 1.129 150 D HN 0.518 nan 8.370 nan 0.000 0.458 151 T N -2.068 112.528 114.554 0.070 0.000 2.847 151 T HA 0.415 4.765 4.350 0.000 0.000 0.279 151 T C -2.514 172.235 174.700 0.081 0.000 0.984 151 T CA -1.868 60.262 62.100 0.050 0.000 0.988 151 T CB 1.566 70.471 68.868 0.060 0.000 1.040 151 T HN -0.044 nan 8.240 nan 0.000 0.528 152 P HA 0.232 nan 4.420 nan 0.000 0.268 152 P C -1.026 176.464 177.300 0.317 0.000 1.205 152 P CA -0.179 63.014 63.100 0.155 0.000 0.771 152 P CB 0.507 32.194 31.700 -0.021 0.000 0.858 153 K N 3.287 123.955 120.400 0.447 0.000 2.513 153 K HA 0.420 4.740 4.320 0.000 0.000 0.251 153 K C -1.426 175.360 176.600 0.310 0.000 0.939 153 K CA -0.836 55.660 56.287 0.350 0.000 0.793 153 K CB 1.772 34.394 32.500 0.202 0.000 1.241 153 K HN 0.416 nan 8.250 nan 0.000 0.431 154 L N 6.249 127.474 121.223 0.003 0.000 2.275 154 L HA 0.425 4.765 4.340 0.000 0.000 0.288 154 L C -0.995 175.772 176.870 -0.171 0.000 1.046 154 L CA -0.860 53.721 54.840 -0.432 0.000 0.805 154 L CB 0.811 42.403 42.059 -0.777 0.000 1.193 154 L HN 0.642 nan 8.230 nan 0.000 0.426 155 L N 4.943 126.085 121.223 -0.134 0.000 2.282 155 L HA 0.683 5.023 4.340 0.000 0.000 0.288 155 L C -0.237 176.641 176.870 0.015 0.000 1.033 155 L CA -0.402 54.432 54.840 -0.010 0.000 0.807 155 L CB 1.678 43.757 42.059 0.034 0.000 1.209 155 L HN 0.690 nan 8.230 nan 0.000 0.423 156 A N 3.790 126.670 122.820 0.100 0.000 2.459 156 A HA 0.660 4.980 4.320 0.000 0.000 0.296 156 A C -2.034 175.724 177.584 0.289 0.000 1.039 156 A CA -0.383 51.766 52.037 0.185 0.000 0.698 156 A CB 1.467 20.591 19.000 0.205 0.000 1.261 156 A HN 0.589 nan 8.150 nan 0.000 0.405 157 Y N 1.228 121.602 120.300 0.122 0.000 2.524 157 Y HA 0.648 5.198 4.550 0.000 0.000 0.347 157 Y C 0.423 176.225 175.900 -0.164 0.000 1.005 157 Y CA -0.197 57.940 58.100 0.062 0.000 1.025 157 Y CB 2.534 41.057 38.460 0.104 0.000 1.275 157 Y HN 0.692 nan 8.280 nan 0.000 0.460 158 S N 5.453 120.569 115.700 -0.974 0.000 3.093 158 S HA 0.257 4.727 4.470 0.000 0.000 0.251 158 S C -1.049 173.106 174.600 -0.741 0.000 0.905 158 S CA -0.095 57.616 58.200 -0.815 0.000 1.124 158 S CB -0.406 62.390 63.200 -0.673 0.000 1.124 158 S HN 0.893 nan 8.310 nan 0.000 0.574 159 R N -0.239 119.590 120.500 -1.119 0.000 3.372 159 R HA -0.172 4.168 4.340 0.000 0.000 0.643 159 R C -0.061 176.097 176.300 -0.236 0.000 0.324 159 R CA 0.655 56.495 56.100 -0.434 0.000 1.971 159 R CB -1.609 28.613 30.300 -0.131 0.000 0.913 159 R HN 0.621 nan 8.270 nan 0.000 0.626 160 A N 2.958 125.724 122.820 -0.090 0.000 2.492 160 A HA 0.384 4.704 4.320 0.000 0.000 0.254 160 A C -1.528 176.023 177.584 -0.054 0.000 1.091 160 A CA -0.618 51.388 52.037 -0.052 0.000 0.768 160 A CB -0.069 18.925 19.000 -0.009 0.000 1.028 160 A HN 0.616 nan 8.150 nan 0.000 0.498 161 P HA 0.264 nan 4.420 nan 0.000 0.284 161 P C -0.554 176.731 177.300 -0.024 0.000 1.253 161 P CA -0.174 62.902 63.100 -0.041 0.000 0.800 161 P CB 1.048 32.729 31.700 -0.032 0.000 0.961 162 T N 3.770 118.310 114.554 -0.023 0.000 2.729 162 T HA 0.169 4.519 4.350 0.000 0.000 0.296 162 T C 0.126 174.819 174.700 -0.012 0.000 0.928 162 T CA -0.120 61.972 62.100 -0.014 0.000 1.045 162 T CB -0.666 68.195 68.868 -0.013 0.000 0.902 162 T HN 0.491 nan 8.240 nan 0.000 0.500 163 N N 1.800 120.494 118.700 -0.009 0.000 2.792 163 N HA -0.094 4.646 4.740 0.000 0.000 0.258 163 N C -2.736 172.770 175.510 -0.007 0.000 1.118 163 N CA -0.238 52.807 53.050 -0.007 0.000 0.672 163 N CB -1.226 37.257 38.487 -0.007 0.000 0.913 163 N HN 0.426 nan 8.380 nan 0.000 0.562 164 P HA 0.042 nan 4.420 nan 0.000 0.273 164 P C 0.801 178.098 177.300 -0.005 0.000 1.248 164 P CA 0.274 63.370 63.100 -0.006 0.000 0.817 164 P CB 0.412 32.108 31.700 -0.007 0.000 0.995 165 S N -3.126 112.571 115.700 -0.005 0.000 2.760 165 S HA 0.169 4.639 4.470 0.000 0.000 0.263 165 S C 0.607 175.204 174.600 -0.005 0.000 1.007 165 S CA -0.293 57.904 58.200 -0.004 0.000 1.358 165 S CB -0.286 62.913 63.200 -0.003 0.000 1.228 165 S HN 0.459 nan 8.310 nan 0.000 0.684 166 K N 0.115 120.511 120.400 -0.007 0.000 3.580 166 K HA -0.198 4.122 4.320 0.000 0.000 0.288 166 K C -0.402 176.192 176.600 -0.010 0.000 1.160 166 K CA 1.882 58.163 56.287 -0.010 0.000 1.053 166 K CB -1.502 30.993 32.500 -0.008 0.000 1.362 166 K HN 0.594 nan 8.250 nan 0.000 0.436 167 I N 1.849 122.415 120.570 -0.007 0.000 2.405 167 I HA 0.208 4.378 4.170 0.000 0.000 0.280 167 I C -2.353 173.762 176.117 -0.003 0.000 1.027 167 I CA -2.320 58.976 61.300 -0.006 0.000 1.161 167 I CB 1.324 39.322 38.000 -0.004 0.000 1.300 167 I HN -0.203 nan 8.210 nan 0.000 0.463 168 P HA -0.118 nan 4.420 nan 0.000 0.264 168 P C 0.863 178.174 177.300 0.019 0.000 1.156 168 P CA 0.624 63.725 63.100 0.003 0.000 0.756 168 P CB 0.493 32.184 31.700 -0.014 0.000 0.764 169 T N -0.084 114.495 114.554 0.042 0.000 3.014 169 T HA 0.523 4.873 4.350 0.000 0.000 0.250 169 T C 0.439 175.172 174.700 0.053 0.000 1.060 169 T CA 0.328 62.450 62.100 0.037 0.000 1.040 169 T CB 0.234 69.120 68.868 0.030 0.000 0.971 169 T HN 0.590 nan 8.240 nan 0.000 0.497 170 A N 0.823 123.707 122.820 0.107 0.000 2.590 170 A HA 0.670 4.990 4.320 0.000 0.000 0.294 170 A C -0.617 177.105 177.584 0.229 0.000 1.046 170 A CA -0.512 51.608 52.037 0.137 0.000 0.684 170 A CB 0.782 19.849 19.000 0.112 0.000 1.279 170 A HN 0.758 nan 8.150 nan 0.000 0.415 171 S N 0.120 115.908 115.700 0.147 0.000 2.697 171 S HA 0.905 5.375 4.470 0.000 0.000 0.289 171 S C -0.875 173.783 174.600 0.098 0.000 1.149 171 S CA -0.724 57.522 58.200 0.075 0.000 0.850 171 S CB 1.411 64.599 63.200 -0.021 0.000 1.151 171 S HN 0.907 nan 8.310 nan 0.000 0.491 172 I N 1.457 122.039 120.570 0.020 0.000 2.447 172 I HA 0.411 4.581 4.170 0.000 0.000 0.287 172 I C -0.828 175.230 176.117 -0.097 0.000 1.023 172 I CA -0.494 60.803 61.300 -0.004 0.000 1.083 172 I CB 2.044 40.064 38.000 0.033 0.000 1.245 172 I HN 0.575 nan 8.210 nan 0.000 0.434 173 Q N 5.369 125.100 119.800 -0.115 0.000 2.215 173 Q HA 0.666 5.006 4.340 0.000 0.000 0.256 173 Q C -0.954 174.908 176.000 -0.230 0.000 0.972 173 Q CA -0.335 55.355 55.803 -0.188 0.000 0.889 173 Q CB 2.721 31.383 28.738 -0.128 0.000 1.281 173 Q HN 0.495 nan 8.270 nan 0.000 0.456 174 I N 1.453 121.776 120.570 -0.412 0.000 2.476 174 I HA 0.340 4.510 4.170 0.000 0.000 0.281 174 I C -0.814 175.190 176.117 -0.188 0.000 1.040 174 I CA -0.558 60.575 61.300 -0.278 0.000 1.094 174 I CB 1.422 39.183 38.000 -0.398 0.000 1.219 174 I HN 0.576 nan 8.210 nan 0.000 0.450 175 S N 4.166 119.772 115.700 -0.157 0.000 2.568 175 S HA 1.006 5.476 4.470 0.000 0.000 0.302 175 S C -0.253 174.001 174.600 -0.576 0.000 1.082 175 S CA -0.462 57.511 58.200 -0.377 0.000 1.009 175 S CB 2.683 65.733 63.200 -0.251 0.000 1.069 175 S HN 0.861 nan 8.310 nan 0.000 0.500 176 G N 1.098 109.172 108.800 -1.210 0.000 2.428 176 G HA2 0.583 4.543 3.960 0.000 0.000 0.305 176 G HA3 0.583 4.543 3.960 0.000 0.000 0.305 176 G C -2.025 172.438 174.900 -0.729 0.000 1.260 176 G CA -1.046 43.558 45.100 -0.825 0.000 0.853 176 G HN 0.792 nan 8.290 nan 0.000 0.480 177 R N -0.606 119.849 120.500 -0.076 0.000 2.564 177 R HA 0.595 4.935 4.340 0.000 0.000 0.284 177 R C -1.068 175.402 176.300 0.282 0.000 1.031 177 R CA -0.617 55.564 56.100 0.135 0.000 0.904 177 R CB 2.407 32.717 30.300 0.017 0.000 1.199 177 R HN 0.406 nan 8.270 nan 0.000 0.443 178 I N 1.981 122.718 120.570 0.278 0.000 2.493 178 I HA 0.424 4.594 4.170 0.000 0.000 0.298 178 I C -0.011 176.115 176.117 0.014 0.000 0.998 178 I CA -0.958 60.411 61.300 0.115 0.000 1.137 178 I CB 2.071 40.080 38.000 0.015 0.000 1.310 178 I HN 0.373 nan 8.210 nan 0.000 0.445 179 R N 6.262 126.754 120.500 -0.012 0.000 2.229 179 R HA 0.488 4.828 4.340 0.000 0.000 0.332 179 R C -1.526 174.720 176.300 -0.090 0.000 0.989 179 R CA -0.632 55.441 56.100 -0.045 0.000 0.842 179 R CB 0.694 30.989 30.300 -0.009 0.000 1.119 179 R HN 0.408 nan 8.270 nan 0.000 0.456 180 L N 3.220 124.302 121.223 -0.235 0.000 2.325 180 L HA 0.550 4.890 4.340 0.000 0.000 0.278 180 L C 0.106 176.852 176.870 -0.206 0.000 1.023 180 L CA -0.304 54.290 54.840 -0.410 0.000 0.811 180 L CB 1.328 42.595 42.059 -1.320 0.000 1.249 180 L HN 0.881 nan 8.230 nan 0.000 0.431 181 S N 0.440 116.163 115.700 0.037 0.000 2.688 181 S HA 0.582 5.052 4.470 0.000 0.000 0.275 181 S C -0.957 173.784 174.600 0.235 0.000 1.175 181 S CA -1.152 57.123 58.200 0.125 0.000 0.818 181 S CB 1.865 65.028 63.200 -0.063 0.000 1.157 181 S HN 0.485 nan 8.310 nan 0.000 0.482 182 K N 1.264 121.748 120.400 0.141 0.000 4.868 182 K HA -0.097 4.223 4.320 0.000 0.000 0.314 182 K C -2.622 174.048 176.600 0.117 0.000 0.932 182 K CA 0.512 56.867 56.287 0.114 0.000 0.998 182 K CB -1.201 31.372 32.500 0.122 0.000 1.704 182 K HN 0.573 nan 8.250 nan 0.000 0.426 183 P HA -0.139 nan 4.420 nan 0.000 0.261 183 P C -0.149 177.111 177.300 -0.067 0.000 1.173 183 P CA 0.264 63.312 63.100 -0.087 0.000 0.760 183 P CB 0.563 32.194 31.700 -0.115 0.000 0.783 184 M N 5.019 124.555 119.600 -0.108 0.000 2.180 184 M HA 0.177 4.657 4.480 0.000 0.000 0.358 184 M C -0.496 175.761 176.300 -0.072 0.000 1.233 184 M CA -0.427 54.837 55.300 -0.060 0.000 1.114 184 M CB -0.005 32.569 32.600 -0.044 0.000 1.594 184 M HN 0.122 nan 8.290 nan 0.000 0.467 185 L N 7.081 128.278 121.223 -0.044 0.000 2.513 185 L HA 0.209 4.549 4.340 0.000 0.000 0.272 185 L C -0.196 176.649 176.870 -0.043 0.000 1.187 185 L CA 0.800 55.615 54.840 -0.042 0.000 0.895 185 L CB -0.790 41.253 42.059 -0.026 0.000 1.147 185 L HN 0.821 nan 8.230 nan 0.000 0.483 186 I N 1.726 122.267 120.570 -0.048 0.000 3.343 186 I HA 0.497 4.667 4.170 0.000 0.000 0.315 186 I C -0.033 176.065 176.117 -0.033 0.000 1.153 186 I CA -1.067 60.207 61.300 -0.042 0.000 0.952 186 I CB 1.808 39.776 38.000 -0.054 0.000 1.287 186 I HN 0.525 nan 8.210 nan 0.000 0.472 187 A N 2.456 125.260 122.820 -0.028 0.000 2.316 187 A HA 0.703 5.023 4.320 0.000 0.000 0.311 187 A C -0.341 177.229 177.584 -0.023 0.000 1.339 187 A CA 0.109 52.133 52.037 -0.022 0.000 0.960 187 A CB -0.578 18.412 19.000 -0.018 0.000 1.152 187 A HN 0.803 nan 8.150 nan 0.000 0.547 188 N N 0.000 118.686 118.700 -0.023 0.000 1.763 188 N HA 0.000 4.740 4.740 0.000 0.000 0.220 188 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 188 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667