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 1yj7_1_A DATA FIRST_RESID 20 DATA SEQUENCE MKEQLYTGLT EKEANQMQAL LLSNDVNVSK EMDKSGNMTL SVAAADFVRA DATA SEQUENCE ITILNNNGFP KKKFADIEVI FPXXXXXXSP SQENAKINYL KEQDIERLLS DATA SEQUENCE KIPGVIDCSV SLNVXXXXXX XSSAAVLVIS SPEVNLAPSV IQIKNLVKNS DATA SEQUENCE VDDLKLENIS VVIKSSS 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 20 M HA 0.000 nan 4.480 nan 0.000 0.227 20 M C 0.000 176.297 176.300 -0.006 0.000 1.140 20 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 20 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 21 K N 2.527 122.923 120.400 -0.007 0.000 2.118 21 K HA 0.571 4.892 4.320 0.000 0.000 0.254 21 K C -1.387 175.210 176.600 -0.007 0.000 0.961 21 K CA -0.384 55.904 56.287 0.002 0.000 0.876 21 K CB 1.791 34.292 32.500 0.002 0.000 1.077 21 K HN 0.772 nan 8.250 nan 0.000 0.440 22 E N 2.330 122.537 120.200 0.012 0.000 2.246 22 E HA 0.111 4.461 4.350 0.000 0.000 0.266 22 E C -1.233 175.390 176.600 0.038 0.000 0.880 22 E CA -0.563 55.837 56.400 -0.000 0.000 0.762 22 E CB 1.524 31.213 29.700 -0.019 0.000 1.180 22 E HN 0.452 nan 8.360 nan 0.000 0.416 23 Q N 3.711 123.515 119.800 0.006 0.000 2.337 23 Q HA 0.096 4.436 4.340 0.000 0.000 0.270 23 Q C 0.631 176.638 176.000 0.012 0.000 1.002 23 Q CA 0.274 56.081 55.803 0.007 0.000 0.888 23 Q CB 1.250 29.981 28.738 -0.011 0.000 1.222 23 Q HN 0.685 nan 8.270 nan 0.000 0.400 24 L N 1.766 122.971 121.223 -0.030 0.000 2.187 24 L HA 0.132 4.472 4.340 0.000 0.000 0.197 24 L C -0.054 176.481 176.870 -0.559 0.000 1.090 24 L CA 0.678 55.384 54.840 -0.223 0.000 0.781 24 L CB 0.208 42.197 42.059 -0.116 0.000 0.956 24 L HN 0.580 nan 8.230 nan 0.000 0.463 25 Y N -0.628 119.701 120.300 0.048 0.000 2.504 25 Y HA 0.354 4.904 4.550 0.000 0.000 0.344 25 Y C 0.184 176.100 175.900 0.026 0.000 1.023 25 Y CA -1.069 57.053 58.100 0.037 0.000 1.020 25 Y CB 2.005 40.482 38.460 0.028 0.000 1.282 25 Y HN -0.025 nan 8.280 nan 0.000 0.454 26 T N -2.024 112.642 114.554 0.187 0.000 2.938 26 T HA 0.620 4.970 4.350 0.000 0.000 0.285 26 T C 0.840 175.601 174.700 0.103 0.000 1.028 26 T CA -0.296 61.871 62.100 0.112 0.000 1.005 26 T CB 1.433 70.344 68.868 0.071 0.000 1.157 26 T HN 1.387 nan 8.240 nan 0.000 0.550 27 G N 0.168 109.007 108.800 0.064 0.000 2.153 27 G HA2 -0.184 3.776 3.960 0.000 0.000 0.252 27 G HA3 -0.184 3.776 3.960 0.000 0.000 0.252 27 G C -0.066 174.857 174.900 0.038 0.000 0.994 27 G CA 0.309 45.437 45.100 0.046 0.000 0.698 27 G HN 0.875 nan 8.290 nan 0.000 0.521 28 L N 1.378 122.626 121.223 0.041 0.000 2.395 28 L HA 0.525 4.865 4.340 0.000 0.000 0.269 28 L C 1.633 178.516 176.870 0.022 0.000 1.133 28 L CA -0.258 54.598 54.840 0.027 0.000 0.812 28 L CB 0.863 42.939 42.059 0.028 0.000 1.125 28 L HN 0.376 nan 8.230 nan 0.000 0.452 29 T N -2.121 112.444 114.554 0.019 0.000 2.802 29 T HA 0.059 4.409 4.350 0.000 0.000 0.305 29 T C 0.896 175.606 174.700 0.016 0.000 1.053 29 T CA -0.481 61.630 62.100 0.020 0.000 1.058 29 T CB 0.875 69.758 68.868 0.024 0.000 0.988 29 T HN 0.671 nan 8.240 nan 0.000 0.539 30 E N 0.405 120.614 120.200 0.015 0.000 2.077 30 E HA -0.161 4.189 4.350 0.000 0.000 0.193 30 E C 2.176 178.782 176.600 0.009 0.000 0.989 30 E CA 1.167 57.573 56.400 0.010 0.000 0.800 30 E CB -0.089 29.617 29.700 0.010 0.000 0.746 30 E HN 0.747 nan 8.360 nan 0.000 0.452 31 K N 1.087 121.498 120.400 0.017 0.000 2.026 31 K HA -0.237 4.083 4.320 0.000 0.000 0.208 31 K C 2.161 178.776 176.600 0.025 0.000 1.048 31 K CA 1.647 57.948 56.287 0.023 0.000 0.929 31 K CB 0.030 32.550 32.500 0.034 0.000 0.713 31 K HN 0.025 nan 8.250 nan 0.000 0.439 32 E N -0.300 119.922 120.200 0.035 0.000 2.072 32 E HA -0.144 4.206 4.350 0.000 0.000 0.190 32 E C 1.773 178.352 176.600 -0.035 0.000 0.982 32 E CA 0.879 57.308 56.400 0.048 0.000 0.803 32 E CB -0.097 29.653 29.700 0.082 0.000 0.755 32 E HN 0.408 nan 8.360 nan 0.000 0.453 33 A N 1.353 124.157 122.820 -0.027 0.000 1.908 33 A HA -0.236 4.085 4.320 0.000 0.000 0.218 33 A C 1.937 179.476 177.584 -0.075 0.000 1.181 33 A CA 1.734 53.742 52.037 -0.048 0.000 0.627 33 A CB -0.684 18.308 19.000 -0.013 0.000 0.818 33 A HN 0.273 nan 8.150 nan 0.000 0.445 34 N N -0.083 118.587 118.700 -0.051 0.000 2.120 34 N HA -0.164 4.577 4.740 0.000 0.000 0.188 34 N C 1.908 177.364 175.510 -0.090 0.000 1.024 34 N CA 1.635 54.653 53.050 -0.053 0.000 0.852 34 N CB -0.487 37.985 38.487 -0.024 0.000 1.003 34 N HN 0.685 nan 8.380 nan 0.000 0.424 35 Q N 0.030 119.765 119.800 -0.108 0.000 2.084 35 Q HA -0.012 4.328 4.340 0.000 0.000 0.202 35 Q C 2.070 177.829 176.000 -0.401 0.000 0.978 35 Q CA 1.203 56.907 55.803 -0.164 0.000 0.844 35 Q CB -0.120 28.587 28.738 -0.053 0.000 0.898 35 Q HN 0.406 nan 8.270 nan 0.000 0.426 36 M N 0.137 119.413 119.600 -0.539 0.000 2.132 36 M HA -0.212 4.268 4.480 0.000 0.000 0.263 36 M C 2.353 178.483 176.300 -0.283 0.000 1.065 36 M CA 1.471 56.411 55.300 -0.600 0.000 1.122 36 M CB -0.197 32.119 32.600 -0.474 0.000 1.365 36 M HN 0.203 nan 8.290 nan 0.000 0.411 37 Q N 0.487 120.182 119.800 -0.176 0.000 2.050 37 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 37 Q C 2.042 177.989 176.000 -0.088 0.000 0.980 37 Q CA 1.858 57.601 55.803 -0.099 0.000 0.840 37 Q CB -0.093 28.607 28.738 -0.064 0.000 0.898 37 Q HN 0.521 nan 8.270 nan 0.000 0.424 38 A N 0.691 123.456 122.820 -0.093 0.000 1.930 38 A HA -0.157 4.163 4.320 0.000 0.000 0.217 38 A C 1.993 179.538 177.584 -0.065 0.000 1.175 38 A CA 1.251 53.250 52.037 -0.064 0.000 0.627 38 A CB -0.733 18.238 19.000 -0.048 0.000 0.815 38 A HN 0.505 nan 8.150 nan 0.000 0.443 39 L N -0.238 120.923 121.223 -0.104 0.000 2.012 39 L HA -0.134 4.207 4.340 0.000 0.000 0.210 39 L C 2.291 179.127 176.870 -0.056 0.000 1.073 39 L CA 1.763 56.557 54.840 -0.077 0.000 0.748 39 L CB -0.427 41.555 42.059 -0.129 0.000 0.891 39 L HN 0.402 nan 8.230 nan 0.000 0.431 40 L N -1.299 119.880 121.223 -0.074 0.000 2.027 40 L HA -0.229 4.112 4.340 0.000 0.000 0.206 40 L C 2.520 179.371 176.870 -0.032 0.000 1.074 40 L CA 1.386 56.197 54.840 -0.048 0.000 0.745 40 L CB -0.575 41.453 42.059 -0.052 0.000 0.898 40 L HN 0.291 nan 8.230 nan 0.000 0.433 41 L N -0.386 120.817 121.223 -0.033 0.000 2.079 41 L HA -0.204 4.136 4.340 0.000 0.000 0.210 41 L C 2.758 179.618 176.870 -0.015 0.000 1.081 41 L CA 1.607 56.434 54.840 -0.021 0.000 0.752 41 L CB -0.630 41.417 42.059 -0.021 0.000 0.896 41 L HN 0.401 nan 8.230 nan 0.000 0.433 42 S N -1.548 114.142 115.700 -0.016 0.000 2.522 42 S HA -0.048 4.422 4.470 0.000 0.000 0.227 42 S C 1.312 175.909 174.600 -0.004 0.000 0.986 42 S CA 0.451 58.646 58.200 -0.008 0.000 0.929 42 S CB -0.265 62.931 63.200 -0.006 0.000 0.769 42 S HN 0.431 nan 8.310 nan 0.000 0.529 43 N N 1.716 120.412 118.700 -0.007 0.000 2.321 43 N HA 0.103 4.843 4.740 0.000 0.000 0.242 43 N C -1.034 174.473 175.510 -0.005 0.000 1.141 43 N CA 0.230 53.278 53.050 -0.003 0.000 0.864 43 N CB 0.260 38.746 38.487 -0.002 0.000 1.100 43 N HN 0.271 nan 8.380 nan 0.000 0.510 44 D N 0.314 120.711 120.400 -0.005 0.000 2.746 44 D HA -0.128 4.512 4.640 0.000 0.000 0.236 44 D C -0.673 175.625 176.300 -0.004 0.000 1.129 44 D CA 0.557 54.555 54.000 -0.004 0.000 0.691 44 D CB -1.335 39.464 40.800 -0.001 0.000 1.077 44 D HN 0.032 nan 8.370 nan 0.000 0.432 45 V N 0.991 120.900 119.914 -0.008 0.000 2.444 45 V HA 0.212 4.332 4.120 0.000 0.000 0.294 45 V C 0.588 176.677 176.094 -0.008 0.000 1.022 45 V CA -0.935 61.360 62.300 -0.008 0.000 0.850 45 V CB 1.867 33.681 31.823 -0.014 0.000 0.992 45 V HN 0.084 nan 8.190 nan 0.000 0.426 46 N N 2.289 120.987 118.700 -0.003 0.000 2.441 46 N HA 0.441 5.181 4.740 0.000 0.000 0.251 46 N C -0.663 174.846 175.510 -0.002 0.000 1.242 46 N CA 0.034 53.083 53.050 -0.002 0.000 0.898 46 N CB 1.583 40.072 38.487 0.003 0.000 1.100 46 N HN 0.511 nan 8.380 nan 0.000 0.443 47 V N 0.366 120.277 119.914 -0.004 0.000 3.012 47 V HA 0.640 4.760 4.120 0.000 0.000 0.307 47 V C -1.023 175.070 176.094 -0.001 0.000 1.166 47 V CA -0.522 61.777 62.300 -0.003 0.000 0.974 47 V CB 1.996 33.812 31.823 -0.012 0.000 1.040 47 V HN 0.834 nan 8.190 nan 0.000 0.428 48 S N 4.739 120.441 115.700 0.004 0.000 2.568 48 S HA 0.814 5.284 4.470 0.000 0.000 0.302 48 S C -0.868 173.736 174.600 0.006 0.000 1.082 48 S CA -0.806 57.397 58.200 0.004 0.000 1.009 48 S CB 1.990 65.194 63.200 0.006 0.000 1.069 48 S HN 1.070 nan 8.310 nan 0.000 0.500 49 K N 0.845 121.248 120.400 0.005 0.000 2.422 49 K HA 0.479 4.799 4.320 0.000 0.000 0.251 49 K C -1.262 175.343 176.600 0.008 0.000 0.933 49 K CA -0.434 55.858 56.287 0.007 0.000 0.798 49 K CB 1.505 34.006 32.500 0.002 0.000 1.238 49 K HN 0.945 nan 8.250 nan 0.000 0.428 50 E N 4.351 124.558 120.200 0.011 0.000 2.408 50 E HA 0.290 4.640 4.350 0.000 0.000 0.275 50 E C -1.360 175.248 176.600 0.013 0.000 0.935 50 E CA -1.083 55.323 56.400 0.010 0.000 0.775 50 E CB 1.968 31.674 29.700 0.010 0.000 1.277 50 E HN 0.506 nan 8.360 nan 0.000 0.455 51 M N 2.942 122.549 119.600 0.011 0.000 2.238 51 M HA 0.210 4.690 4.480 0.000 0.000 0.350 51 M C -1.050 175.257 176.300 0.012 0.000 1.138 51 M CA -0.535 54.772 55.300 0.012 0.000 1.040 51 M CB 1.071 33.678 32.600 0.010 0.000 1.639 51 M HN 0.708 nan 8.290 nan 0.000 0.451 52 D N 4.022 124.431 120.400 0.014 0.000 2.447 52 D HA 0.163 4.803 4.640 0.000 0.000 0.265 52 D C 0.203 176.510 176.300 0.011 0.000 1.250 52 D CA -0.204 53.803 54.000 0.013 0.000 1.046 52 D CB 0.572 41.381 40.800 0.016 0.000 1.095 52 D HN 0.597 nan 8.370 nan 0.000 0.555 53 K N -0.927 119.479 120.400 0.010 0.000 2.362 53 K HA 0.013 4.333 4.320 0.000 0.000 0.200 53 K C 1.427 178.032 176.600 0.009 0.000 1.046 53 K CA 0.753 57.045 56.287 0.009 0.000 0.952 53 K CB -0.007 32.497 32.500 0.007 0.000 0.753 53 K HN 0.236 nan 8.250 nan 0.000 0.466 54 S N -0.357 115.349 115.700 0.011 0.000 2.575 54 S HA 0.112 4.583 4.470 0.000 0.000 0.215 54 S C 1.129 175.736 174.600 0.012 0.000 0.966 54 S CA 0.456 58.662 58.200 0.011 0.000 0.911 54 S CB 0.756 63.963 63.200 0.012 0.000 0.780 54 S HN 0.573 nan 8.310 nan 0.000 0.514 55 G N 2.003 110.810 108.800 0.012 0.000 2.157 55 G HA2 -0.216 3.744 3.960 0.000 0.000 0.248 55 G HA3 -0.216 3.744 3.960 0.000 0.000 0.248 55 G C -0.152 174.757 174.900 0.014 0.000 0.979 55 G CA -0.369 44.738 45.100 0.012 0.000 0.650 55 G HN 0.446 nan 8.290 nan 0.000 0.529 56 N N 0.074 118.784 118.700 0.016 0.000 2.476 56 N HA 0.707 5.447 4.740 0.000 0.000 0.275 56 N C 0.453 175.976 175.510 0.022 0.000 1.190 56 N CA -0.168 52.894 53.050 0.020 0.000 0.977 56 N CB 0.544 39.045 38.487 0.023 0.000 1.200 56 N HN 0.072 nan 8.380 nan 0.000 0.515 57 M N 0.628 120.243 119.600 0.025 0.000 2.404 57 M HA 0.345 4.825 4.480 0.000 0.000 0.338 57 M C -0.126 176.198 176.300 0.040 0.000 1.150 57 M CA -0.408 54.908 55.300 0.026 0.000 1.016 57 M CB 0.786 33.398 32.600 0.019 0.000 1.672 57 M HN 0.246 nan 8.290 nan 0.000 0.448 58 T N 3.998 118.574 114.554 0.037 0.000 2.807 58 T HA 0.747 5.097 4.350 0.000 0.000 0.279 58 T C -0.264 174.463 174.700 0.044 0.000 0.993 58 T CA -0.549 61.581 62.100 0.049 0.000 0.970 58 T CB 1.321 70.211 68.868 0.037 0.000 0.950 58 T HN 0.467 nan 8.240 nan 0.000 0.441 59 L N 2.479 123.739 121.223 0.062 0.000 2.329 59 L HA 0.688 5.029 4.340 0.000 0.000 0.279 59 L C 0.075 176.970 176.870 0.041 0.000 1.014 59 L CA -0.610 54.258 54.840 0.047 0.000 0.814 59 L CB 1.879 43.973 42.059 0.058 0.000 1.257 59 L HN 0.602 nan 8.230 nan 0.000 0.424 60 S N 1.302 117.019 115.700 0.029 0.000 2.632 60 S HA 0.811 5.282 4.470 0.000 0.000 0.289 60 S C -0.690 173.929 174.600 0.031 0.000 1.115 60 S CA -0.673 57.545 58.200 0.030 0.000 0.889 60 S CB 2.685 65.898 63.200 0.022 0.000 1.116 60 S HN 0.437 nan 8.310 nan 0.000 0.486 61 V N -1.358 118.585 119.914 0.048 0.000 3.141 61 V HA 1.000 5.120 4.120 0.000 0.000 0.312 61 V C -0.068 176.056 176.094 0.050 0.000 1.157 61 V CA -1.456 60.872 62.300 0.045 0.000 1.041 61 V CB 1.003 32.856 31.823 0.050 0.000 1.071 61 V HN 1.092 nan 8.190 nan 0.000 0.441 62 A N 0.962 123.806 122.820 0.039 0.000 2.511 62 A HA 0.626 4.946 4.320 0.000 0.000 0.242 62 A C 1.620 179.238 177.584 0.056 0.000 1.069 62 A CA 0.382 52.439 52.037 0.035 0.000 0.763 62 A CB 0.243 19.258 19.000 0.025 0.000 1.001 62 A HN 2.196 nan 8.150 nan 0.000 0.498 63 A N 2.578 125.421 122.820 0.039 0.000 1.978 63 A HA 0.072 4.392 4.320 0.000 0.000 0.220 63 A C 2.285 179.912 177.584 0.071 0.000 1.170 63 A CA 2.318 54.379 52.037 0.041 0.000 0.636 63 A CB -0.844 18.149 19.000 -0.012 0.000 0.810 63 A HN 1.770 nan 8.150 nan 0.000 0.448 64 A N -0.588 122.263 122.820 0.051 0.000 2.067 64 A HA -0.084 4.236 4.320 0.000 0.000 0.219 64 A C 1.361 178.989 177.584 0.072 0.000 1.158 64 A CA 1.566 53.634 52.037 0.052 0.000 0.661 64 A CB -0.287 18.732 19.000 0.031 0.000 0.801 64 A HN 0.431 nan 8.150 nan 0.000 0.452 65 D N -1.742 118.706 120.400 0.080 0.000 2.339 65 D HA 0.081 4.721 4.640 0.000 0.000 0.217 65 D C 1.110 177.462 176.300 0.086 0.000 1.050 65 D CA -0.086 53.953 54.000 0.065 0.000 0.856 65 D CB -0.182 40.642 40.800 0.039 0.000 0.922 65 D HN 0.476 nan 8.370 nan 0.000 0.518 66 F N 1.420 121.363 119.950 -0.013 0.000 2.095 66 F HA -0.247 4.280 4.527 0.000 0.000 0.298 66 F C 1.998 177.792 175.800 -0.010 0.000 1.104 66 F CA 1.277 59.266 58.000 -0.019 0.000 1.232 66 F CB -0.129 38.853 39.000 -0.029 0.000 0.987 66 F HN -0.197 nan 8.300 nan 0.000 0.475 67 V N 0.607 120.571 119.914 0.084 0.000 2.295 67 V HA -0.285 3.835 4.120 0.000 0.000 0.246 67 V C 2.539 178.580 176.094 -0.088 0.000 1.049 67 V CA 2.261 64.549 62.300 -0.020 0.000 1.024 67 V CB -0.770 31.102 31.823 0.082 0.000 0.648 67 V HN 0.271 nan 8.190 nan 0.000 0.447 68 R N 0.003 120.477 120.500 -0.042 0.000 2.091 68 R HA -0.187 4.153 4.340 0.000 0.000 0.238 68 R C 2.314 178.571 176.300 -0.072 0.000 1.136 68 R CA 1.766 57.842 56.100 -0.040 0.000 0.959 68 R CB -0.541 29.750 30.300 -0.014 0.000 0.856 68 R HN 0.525 nan 8.270 nan 0.000 0.437 69 A N 0.784 123.537 122.820 -0.112 0.000 1.877 69 A HA -0.141 4.179 4.320 0.000 0.000 0.216 69 A C 2.024 179.513 177.584 -0.158 0.000 1.186 69 A CA 1.279 53.241 52.037 -0.126 0.000 0.620 69 A CB -0.447 18.472 19.000 -0.134 0.000 0.822 69 A HN 0.246 nan 8.150 nan 0.000 0.443 70 I N 0.313 120.699 120.570 -0.307 0.000 2.286 70 I HA -0.165 4.005 4.170 0.000 0.000 0.248 70 I C 2.480 178.536 176.117 -0.102 0.000 1.115 70 I CA 1.869 63.016 61.300 -0.255 0.000 1.392 70 I CB -1.949 35.764 38.000 -0.478 0.000 1.065 70 I HN 0.255 nan 8.210 nan 0.000 0.418 71 T N 1.536 116.035 114.554 -0.092 0.000 2.652 71 T HA -0.139 4.211 4.350 0.000 0.000 0.267 71 T C 2.093 176.790 174.700 -0.006 0.000 1.039 71 T CA 1.415 63.494 62.100 -0.035 0.000 1.153 71 T CB -0.270 68.582 68.868 -0.028 0.000 0.863 71 T HN 0.215 nan 8.240 nan 0.000 0.428 72 I N 0.617 121.182 120.570 -0.008 0.000 2.179 72 I HA -0.152 4.018 4.170 0.000 0.000 0.242 72 I C 2.289 178.442 176.117 0.061 0.000 1.088 72 I CA 1.214 62.525 61.300 0.018 0.000 1.357 72 I CB -0.383 37.618 38.000 0.003 0.000 1.051 72 I HN 0.195 nan 8.210 nan 0.000 0.409 73 L N 0.201 121.461 121.223 0.062 0.000 2.017 73 L HA -0.220 4.120 4.340 0.000 0.000 0.208 73 L C 2.336 179.295 176.870 0.149 0.000 1.073 73 L CA 1.269 56.196 54.840 0.145 0.000 0.745 73 L CB -0.810 41.336 42.059 0.145 0.000 0.894 73 L HN 0.294 nan 8.230 nan 0.000 0.432 74 N N 0.353 119.101 118.700 0.080 0.000 2.104 74 N HA -0.180 4.560 4.740 0.000 0.000 0.190 74 N C 1.554 177.085 175.510 0.036 0.000 1.024 74 N CA 1.265 54.345 53.050 0.050 0.000 0.853 74 N CB -0.560 37.944 38.487 0.028 0.000 1.008 74 N HN 0.283 nan 8.380 nan 0.000 0.424 75 N N 0.833 119.558 118.700 0.041 0.000 2.453 75 N HA -0.030 4.711 4.740 0.000 0.000 0.183 75 N C 0.383 175.915 175.510 0.037 0.000 1.041 75 N CA 0.527 53.596 53.050 0.031 0.000 0.900 75 N CB -0.138 38.367 38.487 0.030 0.000 0.961 75 N HN 0.371 nan 8.380 nan 0.000 0.443 76 N N -0.509 118.236 118.700 0.075 0.000 2.187 76 N HA 0.102 4.842 4.740 0.000 0.000 0.212 76 N C 0.429 175.858 175.510 -0.134 0.000 1.152 76 N CA 0.320 53.410 53.050 0.067 0.000 0.872 76 N CB 1.174 39.826 38.487 0.275 0.000 1.025 76 N HN 0.149 nan 8.380 nan 0.000 0.514 77 G N 1.240 109.974 108.800 -0.110 0.000 2.176 77 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 77 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 77 G C -0.254 174.447 174.900 -0.332 0.000 1.024 77 G CA -0.003 44.969 45.100 -0.213 0.000 0.755 77 G HN 0.269 nan 8.290 nan 0.000 0.507 78 F N 1.218 121.129 119.950 -0.065 0.000 2.425 78 F HA 0.558 5.086 4.527 0.000 0.000 0.331 78 F C -1.234 174.443 175.800 -0.204 0.000 1.085 78 F CA -2.321 55.606 58.000 -0.123 0.000 1.028 78 F CB 1.757 40.699 39.000 -0.097 0.000 1.177 78 F HN -0.103 nan 8.300 nan 0.000 0.487 79 P HA 0.054 nan 4.420 nan 0.000 0.275 79 P C -0.968 176.256 177.300 -0.127 0.000 1.228 79 P CA -0.505 62.517 63.100 -0.131 0.000 0.786 79 P CB 0.717 32.185 31.700 -0.385 0.000 0.927 80 K N 2.424 122.763 120.400 -0.102 0.000 2.350 80 K HA 0.143 4.463 4.320 0.000 0.000 0.279 80 K C 0.585 177.075 176.600 -0.184 0.000 1.027 80 K CA -0.083 56.094 56.287 -0.184 0.000 0.969 80 K CB 0.542 32.955 32.500 -0.145 0.000 0.954 80 K HN 0.407 nan 8.250 nan 0.000 0.474 81 K N 2.370 122.623 120.400 -0.245 0.000 2.414 81 K HA 0.043 4.363 4.320 0.000 0.000 0.272 81 K C 0.395 176.657 176.600 -0.564 0.000 0.993 81 K CA 0.106 56.168 56.287 -0.375 0.000 0.964 81 K CB 0.523 32.764 32.500 -0.433 0.000 0.925 81 K HN 0.201 nan 8.250 nan 0.000 0.487 82 K N 2.038 122.110 120.400 -0.547 0.000 2.095 82 K HA 0.418 4.738 4.320 0.000 0.000 0.252 82 K C -0.352 175.784 176.600 -0.773 0.000 0.977 82 K CA -0.382 55.613 56.287 -0.486 0.000 0.900 82 K CB 0.783 33.157 32.500 -0.211 0.000 1.060 82 K HN 0.324 nan 8.250 nan 0.000 0.449 83 F N -0.268 119.665 119.950 -0.027 0.000 2.598 83 F HA 0.465 4.992 4.527 0.000 0.000 0.327 83 F C 0.539 176.318 175.800 -0.036 0.000 1.057 83 F CA -1.318 56.664 58.000 -0.029 0.000 0.957 83 F CB 1.035 40.022 39.000 -0.021 0.000 1.278 83 F HN 0.470 nan 8.300 nan 0.000 0.484 84 A N 0.860 123.766 122.820 0.143 0.000 2.498 84 A HA 0.261 4.581 4.320 0.000 0.000 0.239 84 A C -0.616 176.973 177.584 0.009 0.000 1.068 84 A CA -0.003 52.051 52.037 0.029 0.000 0.766 84 A CB -0.080 18.913 19.000 -0.011 0.000 1.003 84 A HN 0.660 nan 8.150 nan 0.000 0.497 85 D N 1.859 122.234 120.400 -0.043 0.000 2.303 85 D HA 0.212 4.853 4.640 0.000 0.000 0.236 85 D C 0.973 177.188 176.300 -0.142 0.000 1.068 85 D CA -0.495 53.460 54.000 -0.074 0.000 0.830 85 D CB 0.883 41.656 40.800 -0.045 0.000 1.109 85 D HN 0.410 nan 8.370 nan 0.000 0.496 86 I N 3.153 123.584 120.570 -0.232 0.000 2.315 86 I HA -0.226 3.944 4.170 0.000 0.000 0.251 86 I C 1.357 177.407 176.117 -0.112 0.000 1.125 86 I CA 1.248 62.421 61.300 -0.212 0.000 1.392 86 I CB 0.380 38.141 38.000 -0.398 0.000 1.065 86 I HN 0.405 nan 8.210 nan 0.000 0.424 87 E N 0.013 120.142 120.200 -0.119 0.000 2.347 87 E HA -0.094 4.256 4.350 0.000 0.000 0.196 87 E C 2.142 178.722 176.600 -0.032 0.000 1.008 87 E CA 0.799 57.177 56.400 -0.037 0.000 0.852 87 E CB 0.097 29.785 29.700 -0.021 0.000 0.783 87 E HN 0.460 nan 8.360 nan 0.000 0.505 88 V N 0.672 120.544 119.914 -0.071 0.000 2.575 88 V HA -0.074 4.046 4.120 0.000 0.000 0.242 88 V C 2.240 178.251 176.094 -0.139 0.000 1.045 88 V CA 0.665 62.918 62.300 -0.079 0.000 1.065 88 V CB -0.211 31.568 31.823 -0.073 0.000 0.717 88 V HN 0.145 nan 8.190 nan 0.000 0.467 89 I N -0.803 119.621 120.570 -0.244 0.000 2.315 89 I HA -0.125 4.045 4.170 0.000 0.000 0.248 89 I C 0.469 176.215 176.117 -0.619 0.000 1.117 89 I CA 1.621 62.630 61.300 -0.486 0.000 1.404 89 I CB -0.011 37.569 38.000 -0.699 0.000 1.071 89 I HN 0.223 nan 8.210 nan 0.000 0.419 90 F N 1.816 121.739 119.950 -0.044 0.000 2.550 90 F HA 0.397 4.925 4.527 0.000 0.000 0.348 90 F C -2.257 173.524 175.800 -0.032 0.000 1.219 90 F CA -3.102 54.877 58.000 -0.035 0.000 1.203 90 F CB -0.122 38.854 39.000 -0.039 0.000 1.436 90 F HN -0.160 nan 8.300 nan 0.000 0.541 99 P HA 0.035 nan 4.420 nan 0.000 0.216 99 P C 1.453 178.698 177.300 -0.093 0.000 1.153 99 P CA 1.048 64.107 63.100 -0.069 0.000 0.844 99 P CB -0.057 31.615 31.700 -0.046 0.000 0.787 100 S N -0.169 115.467 115.700 -0.107 0.000 2.382 100 S HA -0.182 4.288 4.470 0.000 0.000 0.228 100 S C 2.159 176.614 174.600 -0.241 0.000 1.027 100 S CA 1.270 59.393 58.200 -0.129 0.000 0.991 100 S CB -0.638 62.503 63.200 -0.100 0.000 0.823 100 S HN 0.312 nan 8.310 nan 0.000 0.469 101 Q N 0.763 120.353 119.800 -0.350 0.000 2.083 101 Q HA -0.166 4.174 4.340 0.000 0.000 0.198 101 Q C 2.046 177.835 176.000 -0.352 0.000 0.969 101 Q CA 1.555 56.987 55.803 -0.619 0.000 0.838 101 Q CB -0.165 28.210 28.738 -0.605 0.000 0.900 101 Q HN 0.409 nan 8.270 nan 0.000 0.436 102 E N 0.860 120.940 120.200 -0.199 0.000 2.058 102 E HA -0.207 4.143 4.350 0.000 0.000 0.194 102 E C 1.582 178.135 176.600 -0.078 0.000 0.997 102 E CA 1.967 58.302 56.400 -0.108 0.000 0.801 102 E CB -0.197 29.459 29.700 -0.073 0.000 0.746 102 E HN 0.416 nan 8.360 nan 0.000 0.450 103 N N 0.164 118.816 118.700 -0.081 0.000 2.244 103 N HA -0.097 4.644 4.740 0.000 0.000 0.183 103 N C 1.560 177.053 175.510 -0.028 0.000 1.016 103 N CA 1.329 54.352 53.050 -0.045 0.000 0.866 103 N CB -0.536 37.926 38.487 -0.042 0.000 0.980 103 N HN 0.317 nan 8.380 nan 0.000 0.430 104 A N 1.513 124.295 122.820 -0.063 0.000 1.902 104 A HA -0.130 4.190 4.320 0.000 0.000 0.217 104 A C 2.156 179.772 177.584 0.053 0.000 1.181 104 A CA 1.305 53.336 52.037 -0.010 0.000 0.623 104 A CB -0.299 18.671 19.000 -0.049 0.000 0.818 104 A HN 0.211 nan 8.150 nan 0.000 0.443 105 K N -0.575 119.838 120.400 0.021 0.000 2.103 105 K HA 0.007 4.327 4.320 0.000 0.000 0.204 105 K C 1.776 178.451 176.600 0.126 0.000 1.052 105 K CA 0.988 57.334 56.287 0.097 0.000 0.945 105 K CB -0.220 32.309 32.500 0.049 0.000 0.722 105 K HN 0.390 nan 8.250 nan 0.000 0.443 106 I N 1.687 122.292 120.570 0.059 0.000 2.286 106 I HA -0.252 3.918 4.170 0.000 0.000 0.248 106 I C 2.085 178.232 176.117 0.050 0.000 1.115 106 I CA 1.353 62.679 61.300 0.044 0.000 1.392 106 I CB -1.003 37.005 38.000 0.014 0.000 1.065 106 I HN 0.233 nan 8.210 nan 0.000 0.418 107 N N 0.672 119.411 118.700 0.064 0.000 2.142 107 N HA -0.269 4.472 4.740 0.000 0.000 0.186 107 N C 2.041 177.608 175.510 0.094 0.000 1.023 107 N CA 1.277 54.364 53.050 0.063 0.000 0.852 107 N CB -0.377 38.148 38.487 0.063 0.000 0.998 107 N HN 0.288 nan 8.380 nan 0.000 0.424 108 Y N 0.504 120.811 120.300 0.011 0.000 2.181 108 Y HA -0.120 4.431 4.550 0.000 0.000 0.288 108 Y C 2.042 177.948 175.900 0.011 0.000 1.146 108 Y CA 1.309 59.419 58.100 0.017 0.000 1.164 108 Y CB -0.722 37.758 38.460 0.033 0.000 0.982 108 Y HN 0.182 nan 8.280 nan 0.000 0.515 109 L N 0.978 122.172 121.223 -0.048 0.000 2.042 109 L HA -0.172 4.169 4.340 0.000 0.000 0.210 109 L C 2.378 179.165 176.870 -0.138 0.000 1.076 109 L CA 2.320 57.077 54.840 -0.139 0.000 0.749 109 L CB -0.919 41.130 42.059 -0.016 0.000 0.893 109 L HN 0.191 nan 8.230 nan 0.000 0.432 110 K N 0.099 120.455 120.400 -0.073 0.000 2.057 110 K HA -0.170 4.150 4.320 0.000 0.000 0.207 110 K C 1.963 178.513 176.600 -0.083 0.000 1.049 110 K CA 1.832 58.083 56.287 -0.060 0.000 0.931 110 K CB -0.253 32.231 32.500 -0.027 0.000 0.714 110 K HN 0.512 nan 8.250 nan 0.000 0.440 111 E N -0.122 120.021 120.200 -0.095 0.000 2.058 111 E HA -0.211 4.139 4.350 0.000 0.000 0.194 111 E C 2.129 178.640 176.600 -0.148 0.000 0.997 111 E CA 1.240 57.582 56.400 -0.097 0.000 0.801 111 E CB -0.020 29.641 29.700 -0.066 0.000 0.746 111 E HN 0.328 nan 8.360 nan 0.000 0.450 112 Q N 0.633 120.275 119.800 -0.263 0.000 2.079 112 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 112 Q C 1.741 177.653 176.000 -0.147 0.000 0.974 112 Q CA 1.097 56.746 55.803 -0.257 0.000 0.840 112 Q CB -0.199 28.288 28.738 -0.418 0.000 0.898 112 Q HN 0.303 nan 8.270 nan 0.000 0.430 113 D N 0.599 120.924 120.400 -0.125 0.000 2.123 113 D HA -0.109 4.532 4.640 0.000 0.000 0.196 113 D C 2.015 178.280 176.300 -0.059 0.000 0.992 113 D CA 0.859 54.813 54.000 -0.077 0.000 0.833 113 D CB -0.202 40.561 40.800 -0.062 0.000 0.954 113 D HN 0.254 nan 8.370 nan 0.000 0.455 114 I N 0.857 121.391 120.570 -0.059 0.000 2.252 114 I HA -0.189 3.982 4.170 0.000 0.000 0.245 114 I C 2.196 178.287 176.117 -0.042 0.000 1.102 114 I CA 0.944 62.218 61.300 -0.044 0.000 1.385 114 I CB -0.194 37.783 38.000 -0.039 0.000 1.064 114 I HN -0.036 nan 8.210 nan 0.000 0.414 115 E N 0.556 120.724 120.200 -0.053 0.000 2.110 115 E HA -0.250 4.100 4.350 0.000 0.000 0.193 115 E C 2.283 178.861 176.600 -0.037 0.000 0.988 115 E CA 0.865 57.238 56.400 -0.044 0.000 0.804 115 E CB -0.135 29.534 29.700 -0.052 0.000 0.745 115 E HN 0.343 nan 8.360 nan 0.000 0.458 116 R N 0.994 121.468 120.500 -0.043 0.000 2.081 116 R HA -0.132 4.208 4.340 0.000 0.000 0.235 116 R C 2.456 178.741 176.300 -0.025 0.000 1.131 116 R CA 0.930 57.010 56.100 -0.033 0.000 0.960 116 R CB -0.274 30.003 30.300 -0.038 0.000 0.856 116 R HN 0.215 nan 8.270 nan 0.000 0.436 117 L N 0.900 122.107 121.223 -0.027 0.000 1.994 117 L HA -0.163 4.177 4.340 0.000 0.000 0.208 117 L C 2.210 179.069 176.870 -0.017 0.000 1.071 117 L CA 1.403 56.230 54.840 -0.021 0.000 0.745 117 L CB -0.227 41.819 42.059 -0.022 0.000 0.892 117 L HN 0.253 nan 8.230 nan 0.000 0.431 118 L N -0.763 120.449 121.223 -0.019 0.000 2.191 118 L HA -0.174 4.166 4.340 0.000 0.000 0.212 118 L C 2.454 179.317 176.870 -0.013 0.000 1.103 118 L CA 1.004 55.834 54.840 -0.016 0.000 0.769 118 L CB -0.482 41.567 42.059 -0.017 0.000 0.908 118 L HN 0.237 nan 8.230 nan 0.000 0.438 119 S N -0.434 115.257 115.700 -0.014 0.000 2.507 119 S HA -0.093 4.378 4.470 0.000 0.000 0.235 119 S C 1.723 176.318 174.600 -0.007 0.000 0.988 119 S CA 0.851 59.045 58.200 -0.010 0.000 0.944 119 S CB -0.068 63.126 63.200 -0.010 0.000 0.762 119 S HN 0.404 nan 8.310 nan 0.000 0.526 120 K N 0.669 121.064 120.400 -0.008 0.000 2.418 120 K HA 0.177 4.497 4.320 0.000 0.000 0.195 120 K C 0.112 176.708 176.600 -0.005 0.000 1.035 120 K CA 0.246 56.529 56.287 -0.006 0.000 1.003 120 K CB 0.014 32.510 32.500 -0.007 0.000 0.793 120 K HN 0.360 nan 8.250 nan 0.000 0.494 121 I N 3.519 124.086 120.570 -0.006 0.000 2.587 121 I HA 0.010 4.181 4.170 0.000 0.000 0.284 121 I C -2.213 173.902 176.117 -0.003 0.000 1.134 121 I CA -2.054 59.243 61.300 -0.005 0.000 1.410 121 I CB 0.254 38.251 38.000 -0.006 0.000 1.392 121 I HN -0.218 nan 8.210 nan 0.000 0.545 122 P HA 0.037 nan 4.420 nan 0.000 0.263 122 P C 0.778 178.077 177.300 -0.001 0.000 1.195 122 P CA 0.676 63.775 63.100 -0.001 0.000 0.762 122 P CB 0.617 32.316 31.700 -0.001 0.000 0.799 123 G N 1.444 110.244 108.800 0.000 0.000 2.213 123 G HA2 -0.203 3.758 3.960 0.000 0.000 0.226 123 G HA3 -0.203 3.758 3.960 0.000 0.000 0.226 123 G C 0.029 174.930 174.900 0.001 0.000 0.992 123 G CA -0.287 44.813 45.100 0.001 0.000 0.632 123 G HN 0.520 nan 8.290 nan 0.000 0.511 124 V N 2.308 122.222 119.914 -0.000 0.000 2.455 124 V HA 0.401 4.521 4.120 0.000 0.000 0.273 124 V C 1.723 177.818 176.094 0.002 0.000 1.045 124 V CA 0.255 62.555 62.300 -0.001 0.000 0.976 124 V CB 1.227 33.047 31.823 -0.004 0.000 0.993 124 V HN 0.328 nan 8.190 nan 0.000 0.475 125 I N 2.195 122.767 120.570 0.004 0.000 2.494 125 I HA 0.148 4.318 4.170 0.000 0.000 0.250 125 I C 0.664 176.786 176.117 0.009 0.000 1.112 125 I CA 0.981 62.286 61.300 0.008 0.000 1.438 125 I CB 0.337 38.344 38.000 0.012 0.000 1.111 125 I HN 0.626 nan 8.210 nan 0.000 0.431 126 D N -1.246 119.157 120.400 0.005 0.000 2.622 126 D HA 0.398 5.038 4.640 0.000 0.000 0.255 126 D C -1.817 174.480 176.300 -0.005 0.000 1.246 126 D CA -0.355 53.646 54.000 0.003 0.000 0.795 126 D CB 2.600 43.405 40.800 0.008 0.000 1.369 126 D HN 0.093 nan 8.370 nan 0.000 0.425 127 C N 0.716 120.010 119.300 -0.010 0.000 3.285 127 C HA 0.891 5.351 4.460 0.000 0.000 0.325 127 C C -1.656 173.320 174.990 -0.023 0.000 1.304 127 C CA -0.182 58.826 59.018 -0.017 0.000 1.319 127 C CB 1.052 28.782 27.740 -0.017 0.000 1.640 127 C HN 0.477 nan 8.230 nan 0.000 0.477 128 S N 1.364 117.046 115.700 -0.030 0.000 2.541 128 S HA 0.828 5.298 4.470 0.000 0.000 0.280 128 S C -1.323 173.257 174.600 -0.034 0.000 1.112 128 S CA -0.473 57.706 58.200 -0.036 0.000 0.925 128 S CB 1.883 65.052 63.200 -0.052 0.000 1.067 128 S HN 0.907 nan 8.310 nan 0.000 0.479 129 V N 2.148 122.042 119.914 -0.032 0.000 2.577 129 V HA 0.683 4.803 4.120 0.000 0.000 0.303 129 V C -0.429 175.654 176.094 -0.019 0.000 1.042 129 V CA -0.569 61.715 62.300 -0.027 0.000 0.872 129 V CB 1.947 33.752 31.823 -0.030 0.000 0.998 129 V HN 0.788 nan 8.190 nan 0.000 0.423 130 S N 5.653 121.344 115.700 -0.015 0.000 2.552 130 S HA 0.757 5.227 4.470 0.000 0.000 0.314 130 S C -0.949 173.650 174.600 -0.001 0.000 1.099 130 S CA -0.494 57.703 58.200 -0.004 0.000 1.070 130 S CB 0.552 63.745 63.200 -0.012 0.000 0.998 130 S HN 0.570 nan 8.310 nan 0.000 0.474 131 L N 4.304 125.532 121.223 0.008 0.000 2.317 131 L HA 0.565 4.905 4.340 0.000 0.000 0.281 131 L C -0.151 176.725 176.870 0.011 0.000 1.024 131 L CA -0.909 53.935 54.840 0.006 0.000 0.810 131 L CB 1.541 43.604 42.059 0.006 0.000 1.240 131 L HN 0.623 nan 8.230 nan 0.000 0.427 132 N N 2.739 121.443 118.700 0.006 0.000 2.626 132 N HA 0.478 5.218 4.740 0.000 0.000 0.242 132 N C -1.210 174.303 175.510 0.004 0.000 1.005 132 N CA -0.310 52.744 53.050 0.007 0.000 0.905 132 N CB 1.102 39.591 38.487 0.004 0.000 1.128 132 N HN 0.276 nan 8.380 nan 0.000 0.512 142 S N 2.282 117.981 115.700 -0.002 0.000 2.615 142 S HA 0.959 5.429 4.470 0.000 0.000 0.269 142 S C -0.924 173.674 174.600 -0.004 0.000 1.161 142 S CA -0.341 57.857 58.200 -0.004 0.000 0.817 142 S CB 1.212 64.409 63.200 -0.003 0.000 1.131 142 S HN 1.948 nan 8.310 nan 0.000 0.467 143 A N 0.174 122.990 122.820 -0.006 0.000 2.520 143 A HA 0.946 5.266 4.320 0.000 0.000 0.298 143 A C -0.569 177.009 177.584 -0.010 0.000 1.051 143 A CA -0.441 51.591 52.037 -0.008 0.000 0.690 143 A CB 1.343 20.337 19.000 -0.009 0.000 1.281 143 A HN 2.022 nan 8.150 nan 0.000 0.402 144 A N 1.052 123.864 122.820 -0.012 0.000 2.318 144 A HA 0.730 5.050 4.320 0.000 0.000 0.324 144 A C -0.955 176.617 177.584 -0.019 0.000 1.170 144 A CA -0.497 51.530 52.037 -0.016 0.000 0.810 144 A CB 1.054 20.043 19.000 -0.018 0.000 1.198 144 A HN 1.440 nan 8.150 nan 0.000 0.484 145 V N 3.421 123.323 119.914 -0.019 0.000 2.482 145 V HA 0.433 4.553 4.120 0.000 0.000 0.295 145 V C -0.969 175.113 176.094 -0.021 0.000 1.026 145 V CA -0.422 61.866 62.300 -0.020 0.000 0.856 145 V CB 1.339 33.152 31.823 -0.017 0.000 1.001 145 V HN 0.840 nan 8.190 nan 0.000 0.424 146 L N 6.606 127.815 121.223 -0.024 0.000 2.313 146 L HA 0.820 5.160 4.340 0.000 0.000 0.283 146 L C -0.661 176.197 176.870 -0.020 0.000 1.013 146 L CA -0.046 54.780 54.840 -0.023 0.000 0.816 146 L CB 1.824 43.865 42.059 -0.030 0.000 1.236 146 L HN 0.446 nan 8.230 nan 0.000 0.419 147 V N 6.143 126.047 119.914 -0.015 0.000 2.487 147 V HA 0.497 4.617 4.120 0.000 0.000 0.298 147 V C -0.279 175.810 176.094 -0.009 0.000 1.028 147 V CA -0.656 61.637 62.300 -0.012 0.000 0.860 147 V CB 1.787 33.604 31.823 -0.010 0.000 0.991 147 V HN 0.507 nan 8.190 nan 0.000 0.427 148 I N 4.314 124.881 120.570 -0.006 0.000 2.331 148 I HA 0.471 4.641 4.170 0.000 0.000 0.292 148 I C 0.526 176.643 176.117 0.001 0.000 0.998 148 I CA 0.129 61.428 61.300 -0.001 0.000 1.267 148 I CB 1.463 39.464 38.000 0.002 0.000 1.386 148 I HN 0.764 nan 8.210 nan 0.000 0.476 149 S N 3.544 119.245 115.700 0.002 0.000 2.578 149 S HA 0.475 4.945 4.470 0.000 0.000 0.301 149 S C -0.030 174.573 174.600 0.005 0.000 1.091 149 S CA -0.739 57.462 58.200 0.002 0.000 1.032 149 S CB 1.884 65.084 63.200 0.001 0.000 1.064 149 S HN 0.592 nan 8.310 nan 0.000 0.508 150 S N 1.692 117.395 115.700 0.005 0.000 2.552 150 S HA 0.209 4.679 4.470 0.000 0.000 0.289 150 S C -1.607 172.996 174.600 0.005 0.000 1.304 150 S CA -1.015 57.188 58.200 0.006 0.000 1.063 150 S CB 0.007 63.210 63.200 0.005 0.000 0.848 150 S HN 0.598 nan 8.310 nan 0.000 0.499 151 P HA -0.035 nan 4.420 nan 0.000 0.225 151 P C 0.618 177.920 177.300 0.004 0.000 1.148 151 P CA 0.823 63.926 63.100 0.005 0.000 0.779 151 P CB 0.109 31.813 31.700 0.007 0.000 0.780 152 E N -1.114 119.088 120.200 0.004 0.000 2.474 152 E HA 0.094 4.444 4.350 0.000 0.000 0.194 152 E C 0.416 177.018 176.600 0.002 0.000 1.041 152 E CA 0.211 56.612 56.400 0.003 0.000 0.874 152 E CB 0.239 29.941 29.700 0.003 0.000 0.914 152 E HN 0.141 nan 8.360 nan 0.000 0.498 153 V N 2.058 121.973 119.914 0.002 0.000 2.680 153 V HA 0.273 4.393 4.120 0.000 0.000 0.309 153 V C -0.339 175.756 176.094 0.001 0.000 1.052 153 V CA -1.148 61.152 62.300 0.001 0.000 0.908 153 V CB 2.031 33.854 31.823 0.001 0.000 1.001 153 V HN -0.011 nan 8.190 nan 0.000 0.431 154 N N 3.487 122.187 118.700 -0.000 0.000 2.546 154 N HA 0.383 5.123 4.740 0.000 0.000 0.238 154 N C 0.184 175.693 175.510 -0.001 0.000 0.984 154 N CA -0.286 52.764 53.050 -0.001 0.000 0.935 154 N CB 0.930 39.417 38.487 -0.000 0.000 1.122 154 N HN 0.661 nan 8.380 nan 0.000 0.510 155 L N 2.206 123.428 121.223 -0.002 0.000 2.592 155 L HA 0.231 4.571 4.340 0.000 0.000 0.227 155 L C 2.010 178.878 176.870 -0.003 0.000 1.127 155 L CA 0.144 54.983 54.840 -0.003 0.000 0.884 155 L CB -0.159 41.899 42.059 -0.003 0.000 1.065 155 L HN 0.579 nan 8.230 nan 0.000 0.457 156 A N 1.480 124.298 122.820 -0.003 0.000 1.917 156 A HA -0.145 4.175 4.320 0.000 0.000 0.219 156 A C -0.117 177.465 177.584 -0.003 0.000 1.182 156 A CA 1.647 53.682 52.037 -0.003 0.000 0.633 156 A CB -1.635 17.364 19.000 -0.003 0.000 0.819 156 A HN 0.290 nan 8.150 nan 0.000 0.448 157 P HA -0.015 nan 4.420 nan 0.000 0.225 157 P C 1.088 178.386 177.300 -0.003 0.000 1.148 157 P CA 1.302 64.401 63.100 -0.003 0.000 0.779 157 P CB 0.028 31.726 31.700 -0.002 0.000 0.780 158 S N -1.432 114.266 115.700 -0.004 0.000 2.575 158 S HA 0.023 4.494 4.470 0.000 0.000 0.215 158 S C 1.747 176.344 174.600 -0.005 0.000 0.966 158 S CA 0.005 58.202 58.200 -0.004 0.000 0.911 158 S CB -0.655 62.543 63.200 -0.004 0.000 0.780 158 S HN -0.035 nan 8.310 nan 0.000 0.514 159 V N 2.267 122.177 119.914 -0.005 0.000 2.332 159 V HA -0.171 3.949 4.120 0.000 0.000 0.248 159 V C 2.144 178.235 176.094 -0.006 0.000 1.055 159 V CA 1.410 63.706 62.300 -0.006 0.000 1.038 159 V CB -0.480 31.340 31.823 -0.006 0.000 0.651 159 V HN 0.499 nan 8.190 nan 0.000 0.450 160 I N -0.275 120.292 120.570 -0.005 0.000 2.315 160 I HA -0.239 3.931 4.170 0.000 0.000 0.248 160 I C 2.547 178.661 176.117 -0.006 0.000 1.117 160 I CA 1.571 62.867 61.300 -0.005 0.000 1.404 160 I CB -1.103 36.894 38.000 -0.005 0.000 1.071 160 I HN 0.464 nan 8.210 nan 0.000 0.419 161 Q N 0.542 120.339 119.800 -0.006 0.000 2.050 161 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 161 Q C 2.417 178.413 176.000 -0.007 0.000 0.980 161 Q CA 1.405 57.204 55.803 -0.006 0.000 0.840 161 Q CB -0.052 28.682 28.738 -0.006 0.000 0.898 161 Q HN 0.462 nan 8.270 nan 0.000 0.424 162 I N 0.817 121.382 120.570 -0.008 0.000 2.208 162 I HA -0.309 3.862 4.170 0.000 0.000 0.245 162 I C 2.256 178.367 176.117 -0.010 0.000 1.097 162 I CA 1.271 62.565 61.300 -0.009 0.000 1.363 162 I CB -0.227 37.767 38.000 -0.009 0.000 1.051 162 I HN 0.138 nan 8.210 nan 0.000 0.413 163 K N 0.476 120.871 120.400 -0.009 0.000 2.063 163 K HA -0.168 4.152 4.320 0.000 0.000 0.208 163 K C 1.921 178.516 176.600 -0.008 0.000 1.048 163 K CA 1.375 57.657 56.287 -0.008 0.000 0.928 163 K CB -0.237 32.259 32.500 -0.007 0.000 0.713 163 K HN 0.345 nan 8.250 nan 0.000 0.442 164 N N 0.974 119.669 118.700 -0.008 0.000 2.216 164 N HA -0.088 4.652 4.740 0.000 0.000 0.183 164 N C 1.927 177.432 175.510 -0.008 0.000 1.017 164 N CA 0.857 53.903 53.050 -0.007 0.000 0.861 164 N CB -0.075 38.408 38.487 -0.006 0.000 0.986 164 N HN 0.127 nan 8.380 nan 0.000 0.428 165 L N 0.552 121.769 121.223 -0.009 0.000 2.017 165 L HA -0.136 4.205 4.340 0.000 0.000 0.208 165 L C 2.316 179.179 176.870 -0.012 0.000 1.073 165 L CA 0.857 55.691 54.840 -0.010 0.000 0.745 165 L CB -0.478 41.574 42.059 -0.011 0.000 0.894 165 L HN -0.053 nan 8.230 nan 0.000 0.432 166 V N -0.014 119.893 119.914 -0.012 0.000 2.343 166 V HA -0.313 3.807 4.120 0.000 0.000 0.247 166 V C 2.562 178.649 176.094 -0.012 0.000 1.051 166 V CA 1.931 64.223 62.300 -0.013 0.000 1.036 166 V CB -0.616 31.199 31.823 -0.013 0.000 0.654 166 V HN 0.463 nan 8.190 nan 0.000 0.451 167 K N 0.402 120.796 120.400 -0.010 0.000 2.032 167 K HA -0.236 4.084 4.320 0.000 0.000 0.209 167 K C 1.756 178.351 176.600 -0.008 0.000 1.048 167 K CA 2.031 58.313 56.287 -0.008 0.000 0.927 167 K CB -0.209 32.287 32.500 -0.007 0.000 0.712 167 K HN 0.418 nan 8.250 nan 0.000 0.441 168 N N 0.261 118.956 118.700 -0.009 0.000 2.461 168 N HA 0.004 4.744 4.740 0.000 0.000 0.188 168 N C 1.008 176.513 175.510 -0.010 0.000 1.134 168 N CA 0.417 53.462 53.050 -0.008 0.000 0.878 168 N CB 0.469 38.952 38.487 -0.008 0.000 0.972 168 N HN 0.129 nan 8.380 nan 0.000 0.456 169 S N -0.323 115.370 115.700 -0.011 0.000 2.496 169 S HA 0.112 4.583 4.470 0.000 0.000 0.224 169 S C 0.735 175.327 174.600 -0.013 0.000 0.996 169 S CA 0.076 58.267 58.200 -0.013 0.000 0.927 169 S CB 0.786 63.975 63.200 -0.017 0.000 0.774 169 S HN -0.054 nan 8.310 nan 0.000 0.524 170 V N 1.973 121.881 119.914 -0.011 0.000 2.709 170 V HA 0.296 4.416 4.120 0.000 0.000 0.308 170 V C -0.795 175.295 176.094 -0.007 0.000 1.062 170 V CA -1.358 60.937 62.300 -0.009 0.000 0.901 170 V CB 2.012 33.830 31.823 -0.009 0.000 1.003 170 V HN 0.114 nan 8.190 nan 0.000 0.425 171 D N 3.389 123.785 120.400 -0.006 0.000 2.487 171 D HA 0.112 4.752 4.640 0.000 0.000 0.243 171 D C 0.452 176.749 176.300 -0.005 0.000 1.154 171 D CA 0.891 54.887 54.000 -0.005 0.000 0.876 171 D CB 0.332 41.129 40.800 -0.005 0.000 1.161 171 D HN 0.713 nan 8.370 nan 0.000 0.478 172 D N 1.878 122.276 120.400 -0.005 0.000 2.705 172 D HA -0.201 4.440 4.640 0.000 0.000 0.240 172 D C -1.581 174.717 176.300 -0.004 0.000 1.137 172 D CA 0.304 54.301 54.000 -0.004 0.000 0.677 172 D CB -0.982 39.816 40.800 -0.004 0.000 1.049 172 D HN 0.278 nan 8.370 nan 0.000 0.427 173 L N 0.884 122.104 121.223 -0.005 0.000 2.341 173 L HA 0.540 4.880 4.340 0.000 0.000 0.278 173 L C -0.139 176.728 176.870 -0.005 0.000 1.005 173 L CA -0.389 54.448 54.840 -0.005 0.000 0.818 173 L CB 1.471 43.527 42.059 -0.006 0.000 1.259 173 L HN 0.027 nan 8.230 nan 0.000 0.418 174 K N 3.759 124.157 120.400 -0.005 0.000 2.156 174 K HA 0.314 4.635 4.320 0.000 0.000 0.250 174 K C 0.530 177.127 176.600 -0.005 0.000 0.955 174 K CA -0.941 55.343 56.287 -0.005 0.000 0.855 174 K CB 1.796 34.294 32.500 -0.004 0.000 1.101 174 K HN 0.391 nan 8.250 nan 0.000 0.434 175 L N 2.528 123.748 121.223 -0.005 0.000 2.081 175 L HA -0.232 4.108 4.340 0.000 0.000 0.212 175 L C 2.273 179.140 176.870 -0.005 0.000 1.080 175 L CA 1.845 56.682 54.840 -0.005 0.000 0.754 175 L CB -0.764 41.292 42.059 -0.005 0.000 0.893 175 L HN 0.805 nan 8.230 nan 0.000 0.433 176 E N -1.241 118.957 120.200 -0.005 0.000 2.338 176 E HA -0.210 4.140 4.350 0.000 0.000 0.197 176 E C 0.788 177.386 176.600 -0.005 0.000 1.007 176 E CA 1.454 57.851 56.400 -0.004 0.000 0.849 176 E CB -0.483 29.215 29.700 -0.004 0.000 0.774 176 E HN 0.634 nan 8.360 nan 0.000 0.506 177 N N 0.486 119.183 118.700 -0.005 0.000 2.273 177 N HA 0.278 5.018 4.740 0.000 0.000 0.231 177 N C -0.825 174.681 175.510 -0.006 0.000 1.134 177 N CA -0.221 52.826 53.050 -0.005 0.000 0.856 177 N CB 0.688 39.173 38.487 -0.004 0.000 1.068 177 N HN 0.105 nan 8.380 nan 0.000 0.510 178 I N 0.220 120.786 120.570 -0.006 0.000 2.389 178 I HA 0.197 4.368 4.170 0.000 0.000 0.288 178 I C -0.254 175.858 176.117 -0.008 0.000 0.999 178 I CA -0.640 60.655 61.300 -0.008 0.000 1.129 178 I CB 1.790 39.785 38.000 -0.008 0.000 1.288 178 I HN -0.072 nan 8.210 nan 0.000 0.444 179 S N 5.747 121.442 115.700 -0.009 0.000 2.438 179 S HA 0.571 5.041 4.470 0.000 0.000 0.293 179 S C -0.563 174.030 174.600 -0.011 0.000 1.141 179 S CA -0.466 57.728 58.200 -0.010 0.000 1.080 179 S CB 0.701 63.895 63.200 -0.011 0.000 0.978 179 S HN 0.340 nan 8.310 nan 0.000 0.479 180 V N 6.300 126.208 119.914 -0.010 0.000 2.409 180 V HA 0.510 4.630 4.120 0.000 0.000 0.291 180 V C -0.519 175.569 176.094 -0.011 0.000 1.020 180 V CA -0.641 61.652 62.300 -0.011 0.000 0.848 180 V CB 1.639 33.456 31.823 -0.010 0.000 0.990 180 V HN 0.695 nan 8.190 nan 0.000 0.430 181 V N 6.578 126.485 119.914 -0.012 0.000 2.487 181 V HA 0.536 4.656 4.120 0.000 0.000 0.298 181 V C -0.256 175.831 176.094 -0.011 0.000 1.028 181 V CA -0.403 61.890 62.300 -0.011 0.000 0.860 181 V CB 1.923 33.738 31.823 -0.013 0.000 0.991 181 V HN 0.681 nan 8.190 nan 0.000 0.427 182 I N 5.472 126.037 120.570 -0.009 0.000 2.378 182 I HA 0.557 4.727 4.170 0.000 0.000 0.291 182 I C -0.348 175.766 176.117 -0.006 0.000 0.992 182 I CA -0.717 60.578 61.300 -0.007 0.000 1.154 182 I CB 1.665 39.661 38.000 -0.006 0.000 1.315 182 I HN 0.374 nan 8.210 nan 0.000 0.448 183 K N 4.082 124.478 120.400 -0.005 0.000 2.397 183 K HA 0.373 4.693 4.320 0.000 0.000 0.253 183 K C -0.595 176.005 176.600 -0.000 0.000 0.932 183 K CA -0.619 55.666 56.287 -0.003 0.000 0.795 183 K CB 2.476 34.973 32.500 -0.005 0.000 1.159 183 K HN 0.562 nan 8.250 nan 0.000 0.424 184 S N 0.756 116.457 115.700 0.002 0.000 2.572 184 S HA -0.006 4.464 4.470 0.000 0.000 0.279 184 S C 1.443 176.047 174.600 0.008 0.000 1.341 184 S CA 0.149 58.352 58.200 0.004 0.000 1.043 184 S CB 0.494 63.697 63.200 0.005 0.000 0.887 184 S HN 0.619 nan 8.310 nan 0.000 0.516 185 S N 3.168 118.874 115.700 0.011 0.000 2.442 185 S HA -0.057 4.413 4.470 0.000 0.000 0.236 185 S C 1.123 175.734 174.600 0.019 0.000 1.007 185 S CA 0.748 58.959 58.200 0.017 0.000 0.965 185 S CB -0.847 62.366 63.200 0.022 0.000 0.773 185 S HN 0.904 nan 8.310 nan 0.000 0.504 186 S N 0.000 115.709 115.700 0.014 0.000 2.498 186 S HA 0.000 4.470 4.470 0.000 0.000 0.327 186 S CA 0.000 58.209 58.200 0.014 0.000 1.107 186 S CB 0.000 63.206 63.200 0.011 0.000 0.593 186 S HN 0.000 nan 8.310 nan 0.000 0.517