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 3oiw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AVGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.062 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 T N 1.521 116.026 114.554 -0.081 0.000 2.870 2 T HA 0.273 4.623 4.350 -0.000 0.000 0.300 2 T C -0.531 174.028 174.700 -0.236 0.000 0.989 2 T CA -0.000 61.984 62.100 -0.193 0.000 1.139 2 T CB 0.492 69.225 68.868 -0.225 0.000 0.920 2 T HN 0.584 nan 8.240 nan 0.000 0.537 3 E N 2.085 122.101 120.200 -0.306 0.000 2.171 3 E HA 0.355 4.705 4.350 -0.000 0.000 0.271 3 E C -1.470 174.897 176.600 -0.388 0.000 0.916 3 E CA -0.780 55.487 56.400 -0.223 0.000 0.774 3 E CB 0.786 30.417 29.700 -0.115 0.000 1.128 3 E HN 0.582 nan 8.360 nan 0.000 0.403 4 Y N 2.751 123.042 120.300 -0.016 0.000 2.328 4 Y HA 0.302 4.852 4.550 -0.000 0.000 0.336 4 Y C -0.203 175.682 175.900 -0.025 0.000 0.960 4 Y CA -0.863 57.226 58.100 -0.019 0.000 1.134 4 Y CB 1.601 40.053 38.460 -0.013 0.000 1.166 4 Y HN 0.267 nan 8.280 nan 0.000 0.464 5 K N 5.611 126.054 120.400 0.072 0.000 2.250 5 K HA 0.425 4.745 4.320 -0.000 0.000 0.280 5 K C -1.003 175.565 176.600 -0.054 0.000 1.098 5 K CA -0.159 56.131 56.287 0.004 0.000 0.916 5 K CB 0.521 33.004 32.500 -0.028 0.000 1.209 5 K HN 0.568 nan 8.250 nan 0.000 0.461 6 L N 2.829 124.033 121.223 -0.032 0.000 2.322 6 L HA 0.558 4.898 4.340 -0.000 0.000 0.279 6 L C -0.257 176.527 176.870 -0.144 0.000 1.036 6 L CA -1.291 53.500 54.840 -0.082 0.000 0.807 6 L CB 1.541 43.640 42.059 0.066 0.000 1.226 6 L HN 0.174 nan 8.230 nan 0.000 0.433 7 V N 2.877 122.620 119.914 -0.285 0.000 2.588 7 V HA 0.394 4.514 4.120 -0.000 0.000 0.304 7 V C -0.213 175.811 176.094 -0.117 0.000 1.042 7 V CA -0.672 61.483 62.300 -0.241 0.000 0.877 7 V CB 2.366 33.976 31.823 -0.355 0.000 0.996 7 V HN 0.437 nan 8.190 nan 0.000 0.425 8 V N 5.636 125.495 119.914 -0.092 0.000 2.370 8 V HA 0.667 4.787 4.120 -0.000 0.000 0.283 8 V C -0.027 176.000 176.094 -0.113 0.000 1.023 8 V CA -0.424 61.834 62.300 -0.069 0.000 0.857 8 V CB 1.509 33.320 31.823 -0.019 0.000 0.985 8 V HN 0.778 nan 8.190 nan 0.000 0.443 9 V N 2.018 121.869 119.914 -0.106 0.000 3.074 9 V HA 1.166 5.286 4.120 -0.000 0.000 0.314 9 V C 0.022 175.851 176.094 -0.442 0.000 1.117 9 V CA -0.067 62.092 62.300 -0.235 0.000 1.014 9 V CB 1.679 33.434 31.823 -0.114 0.000 1.057 9 V HN 1.453 nan 8.190 nan 0.000 0.438 10 G N 0.086 108.386 108.800 -0.833 0.000 2.361 10 G HA2 0.624 4.584 3.960 -0.000 0.000 0.305 10 G HA3 0.624 4.584 3.960 -0.000 0.000 0.305 10 G C -0.432 174.356 174.900 -0.185 0.000 1.367 10 G CA -0.062 44.677 45.100 -0.602 0.000 0.951 10 G HN 1.984 nan 8.290 nan 0.000 0.615 11 A N -0.650 122.216 122.820 0.078 0.000 2.366 11 A HA 0.637 4.957 4.320 -0.000 0.000 0.250 11 A C 1.071 178.735 177.584 0.132 0.000 1.099 11 A CA 0.259 52.418 52.037 0.204 0.000 0.794 11 A CB 0.255 19.380 19.000 0.208 0.000 1.056 11 A HN 1.862 nan 8.150 nan 0.000 0.499 12 V N 0.913 120.914 119.914 0.146 0.000 2.617 12 V HA 0.341 4.461 4.120 -0.000 0.000 0.304 12 V C 1.674 177.775 176.094 0.013 0.000 1.040 12 V CA 1.887 64.253 62.300 0.111 0.000 1.149 12 V CB -0.037 31.867 31.823 0.135 0.000 0.914 12 V HN 2.008 nan 8.190 nan 0.000 0.487 13 G N 3.263 112.025 108.800 -0.064 0.000 2.184 13 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.264 13 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.264 13 G C 0.633 175.477 174.900 -0.093 0.000 0.975 13 G CA 0.798 45.766 45.100 -0.219 0.000 0.642 13 G HN 1.584 nan 8.290 nan 0.000 0.536 14 V N -2.353 117.549 119.914 -0.019 0.000 3.041 14 V HA 0.507 4.627 4.120 -0.000 0.000 0.260 14 V C 1.917 178.002 176.094 -0.016 0.000 1.105 14 V CA 1.710 64.009 62.300 -0.002 0.000 1.125 14 V CB -0.223 31.618 31.823 0.029 0.000 0.730 14 V HN 2.280 nan 8.190 nan 0.000 0.479 15 G N 0.106 108.903 108.800 -0.005 0.000 2.141 15 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.164 15 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.164 15 G C 0.503 175.410 174.900 0.012 0.000 1.009 15 G CA 0.258 45.367 45.100 0.016 0.000 0.677 15 G HN 0.473 nan 8.290 nan 0.000 0.508 16 K N 0.457 120.861 120.400 0.006 0.000 2.009 16 K HA -0.071 4.249 4.320 -0.000 0.000 0.210 16 K C 2.604 179.215 176.600 0.017 0.000 1.049 16 K CA 1.837 58.126 56.287 0.003 0.000 0.929 16 K CB -0.240 32.255 32.500 -0.007 0.000 0.714 16 K HN 0.318 nan 8.250 nan 0.000 0.440 17 S N 0.824 116.538 115.700 0.024 0.000 2.368 17 S HA -0.103 4.367 4.470 -0.000 0.000 0.224 17 S C 2.173 176.745 174.600 -0.046 0.000 1.029 17 S CA 1.105 59.306 58.200 0.002 0.000 0.988 17 S CB -0.224 63.001 63.200 0.043 0.000 0.838 17 S HN 0.435 nan 8.310 nan 0.000 0.462 18 A N 1.402 124.214 122.820 -0.015 0.000 1.933 18 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 18 A C 2.112 179.697 177.584 0.001 0.000 1.175 18 A CA 1.120 53.148 52.037 -0.017 0.000 0.628 18 A CB -0.705 18.336 19.000 0.067 0.000 0.814 18 A HN 0.440 nan 8.150 nan 0.000 0.444 19 L N -0.922 120.319 121.223 0.030 0.000 2.027 19 L HA -0.159 4.181 4.340 -0.000 0.000 0.206 19 L C 2.843 179.735 176.870 0.036 0.000 1.074 19 L CA 1.851 56.739 54.840 0.081 0.000 0.745 19 L CB -0.802 41.333 42.059 0.125 0.000 0.898 19 L HN 0.354 nan 8.230 nan 0.000 0.433 20 T N 0.028 114.560 114.554 -0.037 0.000 2.746 20 T HA -0.145 4.204 4.350 -0.000 0.000 0.267 20 T C 1.872 176.257 174.700 -0.525 0.000 1.039 20 T CA 1.357 63.269 62.100 -0.315 0.000 1.142 20 T CB -0.203 68.453 68.868 -0.354 0.000 0.866 20 T HN 0.188 nan 8.240 nan 0.000 0.444 21 I N 0.824 121.132 120.570 -0.436 0.000 2.315 21 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 21 I C 2.780 178.668 176.117 -0.381 0.000 1.117 21 I CA 0.986 62.024 61.300 -0.436 0.000 1.404 21 I CB -0.299 37.492 38.000 -0.348 0.000 1.071 21 I HN 0.164 nan 8.210 nan 0.000 0.419 22 Q N 1.209 120.850 119.800 -0.266 0.000 2.050 22 Q HA -0.222 4.118 4.340 -0.000 0.000 0.202 22 Q C 2.085 177.966 176.000 -0.199 0.000 0.980 22 Q CA 1.809 57.503 55.803 -0.181 0.000 0.840 22 Q CB -0.440 28.261 28.738 -0.062 0.000 0.898 22 Q HN 0.438 nan 8.270 nan 0.000 0.424 23 L N -0.458 120.604 121.223 -0.269 0.000 1.994 23 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 23 L C 1.909 178.609 176.870 -0.283 0.000 1.071 23 L CA 1.672 56.307 54.840 -0.341 0.000 0.745 23 L CB -0.425 41.216 42.059 -0.697 0.000 0.892 23 L HN 0.310 nan 8.230 nan 0.000 0.431 24 I N -1.053 119.328 120.570 -0.315 0.000 2.480 24 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 24 I C 1.899 177.955 176.117 -0.101 0.000 1.124 24 I CA 1.152 62.330 61.300 -0.204 0.000 1.444 24 I CB -0.933 36.933 38.000 -0.224 0.000 1.098 24 I HN 0.484 nan 8.210 nan 0.000 0.428 25 Q N -0.164 119.565 119.800 -0.118 0.000 2.189 25 Q HA 0.168 4.508 4.340 -0.000 0.000 0.223 25 Q C -0.414 175.619 176.000 0.055 0.000 0.828 25 Q CA -0.117 55.687 55.803 0.001 0.000 0.967 25 Q CB 0.516 29.291 28.738 0.063 0.000 1.139 25 Q HN 0.398 nan 8.270 nan 0.000 0.497 26 N N 1.088 119.759 118.700 -0.049 0.000 2.735 26 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 26 N C -0.940 174.631 175.510 0.102 0.000 1.083 26 N CA 1.227 54.280 53.050 0.005 0.000 0.703 26 N CB -1.429 37.074 38.487 0.028 0.000 1.005 26 N HN 0.624 nan 8.380 nan 0.000 0.550 27 H N -3.579 115.500 119.070 0.016 0.000 3.008 27 H HA 0.631 5.187 4.556 -0.000 0.000 0.354 27 H C -1.431 173.965 175.328 0.114 0.000 1.252 27 H CA -1.254 54.828 56.048 0.056 0.000 1.117 27 H CB 0.651 30.434 29.762 0.035 0.000 1.857 27 H HN -0.028 nan 8.280 nan 0.000 0.547 28 F N 2.218 122.204 119.950 0.060 0.000 2.410 28 F HA 0.499 5.026 4.527 0.000 0.000 0.349 28 F C -0.970 174.881 175.800 0.086 0.000 1.117 28 F CA -1.079 56.925 58.000 0.005 0.000 1.104 28 F CB 1.143 40.151 39.000 0.014 0.000 1.122 28 F HN 0.469 nan 8.300 nan 0.000 0.483 29 V N 7.564 127.125 119.914 -0.588 0.000 2.389 29 V HA 0.078 4.198 4.120 -0.000 0.000 0.264 29 V C 0.168 175.651 176.094 -1.019 0.000 1.049 29 V CA -0.051 61.932 62.300 -0.528 0.000 0.932 29 V CB 0.743 32.412 31.823 -0.256 0.000 1.011 29 V HN 0.765 nan 8.190 nan 0.000 0.475 30 D N 2.133 122.122 120.400 -0.685 0.000 2.194 30 D HA -0.051 4.589 4.640 -0.000 0.000 0.204 30 D C 1.127 177.323 176.300 -0.174 0.000 0.964 30 D CA 0.667 54.402 54.000 -0.441 0.000 0.846 30 D CB 0.317 41.060 40.800 -0.094 0.000 0.962 30 D HN 0.840 nan 8.370 nan 0.000 0.490 31 E N -0.000 120.130 120.200 -0.116 0.000 2.314 31 E HA 0.084 4.434 4.350 -0.000 0.000 0.262 31 E C -0.915 175.724 176.600 0.065 0.000 1.093 31 E CA -0.756 55.639 56.400 -0.008 0.000 0.908 31 E CB 0.753 30.446 29.700 -0.011 0.000 1.091 31 E HN 0.032 nan 8.360 nan 0.000 0.425 32 Y N 1.290 121.566 120.300 -0.040 0.000 2.334 32 Y HA 0.293 4.843 4.550 0.000 0.000 0.336 32 Y C -1.389 174.504 175.900 -0.012 0.000 0.960 32 Y CA -1.469 56.616 58.100 -0.024 0.000 1.164 32 Y CB 1.067 39.526 38.460 -0.001 0.000 1.155 32 Y HN 0.461 nan 8.280 nan 0.000 0.478 33 D N 8.872 129.079 120.400 -0.322 0.000 2.471 33 D HA 0.259 4.899 4.640 -0.000 0.000 0.245 33 D C -2.653 173.356 176.300 -0.486 0.000 1.116 33 D CA -1.216 52.522 54.000 -0.436 0.000 0.853 33 D CB 1.964 42.658 40.800 -0.177 0.000 1.123 33 D HN 0.373 nan 8.370 nan 0.000 0.540 34 P HA 0.046 nan 4.420 nan 0.000 0.266 34 P C -0.261 176.966 177.300 -0.122 0.000 1.195 34 P CA 0.133 63.069 63.100 -0.274 0.000 0.768 34 P CB 0.605 32.199 31.700 -0.177 0.000 0.838 35 T N 3.386 117.917 114.554 -0.039 0.000 2.882 35 T HA 0.242 4.592 4.350 -0.000 0.000 0.287 35 T C 1.401 175.992 174.700 -0.182 0.000 0.992 35 T CA -0.415 61.642 62.100 -0.071 0.000 1.076 35 T CB 0.688 69.552 68.868 -0.008 0.000 0.961 35 T HN 0.136 nan 8.240 nan 0.000 0.490 36 I N 1.052 121.486 120.570 -0.227 0.000 2.731 36 I HA 0.289 4.459 4.170 -0.000 0.000 0.235 36 I C 0.902 176.914 176.117 -0.175 0.000 1.064 36 I CA 0.848 61.926 61.300 -0.370 0.000 1.439 36 I CB -0.439 37.370 38.000 -0.318 0.000 1.255 36 I HN 0.677 nan 8.210 nan 0.000 0.446 37 E N 0.576 120.720 120.200 -0.094 0.000 2.406 37 E HA 0.231 4.581 4.350 -0.000 0.000 0.297 37 E C -1.839 174.737 176.600 -0.041 0.000 0.917 37 E CA -0.347 56.030 56.400 -0.038 0.000 0.795 37 E CB 1.591 31.298 29.700 0.011 0.000 1.285 37 E HN 0.102 nan 8.360 nan 0.000 0.400 38 D N 1.322 121.704 120.400 -0.031 0.000 2.490 38 D HA 0.372 5.012 4.640 -0.000 0.000 0.232 38 D C -1.053 175.199 176.300 -0.080 0.000 1.053 38 D CA -0.470 53.479 54.000 -0.085 0.000 0.914 38 D CB 2.187 42.930 40.800 -0.096 0.000 1.431 38 D HN 0.215 nan 8.370 nan 0.000 0.483 39 S N 0.487 116.059 115.700 -0.213 0.000 2.500 39 S HA 0.662 5.132 4.470 -0.000 0.000 0.301 39 S C -1.659 172.738 174.600 -0.339 0.000 1.092 39 S CA -0.545 57.573 58.200 -0.138 0.000 1.030 39 S CB 0.420 63.567 63.200 -0.088 0.000 1.031 39 S HN 0.294 nan 8.310 nan 0.000 0.483 40 Y N 1.967 122.246 120.300 -0.035 0.000 2.499 40 Y HA 0.656 5.206 4.550 0.000 0.000 0.347 40 Y C 0.333 176.211 175.900 -0.037 0.000 0.987 40 Y CA -0.912 57.163 58.100 -0.041 0.000 1.044 40 Y CB 1.912 40.334 38.460 -0.063 0.000 1.245 40 Y HN 0.550 nan 8.280 nan 0.000 0.461 41 R N 2.067 122.631 120.500 0.106 0.000 2.574 41 R HA 0.582 4.922 4.340 -0.000 0.000 0.288 41 R C -1.497 174.830 176.300 0.046 0.000 1.004 41 R CA -1.062 55.072 56.100 0.056 0.000 0.895 41 R CB 2.531 32.846 30.300 0.024 0.000 1.191 41 R HN 0.633 nan 8.270 nan 0.000 0.444 42 K N 1.908 122.328 120.400 0.033 0.000 2.543 42 K HA 0.148 4.468 4.320 -0.000 0.000 0.255 42 K C -1.588 175.025 176.600 0.021 0.000 0.934 42 K CA -0.633 55.667 56.287 0.022 0.000 0.810 42 K CB 2.488 34.993 32.500 0.009 0.000 1.315 42 K HN 0.543 nan 8.250 nan 0.000 0.433 43 Q N 3.444 123.255 119.800 0.018 0.000 2.279 43 Q HA 0.428 4.767 4.340 -0.000 0.000 0.256 43 Q C -0.803 175.207 176.000 0.016 0.000 0.937 43 Q CA -0.604 55.209 55.803 0.017 0.000 0.933 43 Q CB 1.072 29.817 28.738 0.012 0.000 1.189 43 Q HN 0.473 nan 8.270 nan 0.000 0.417 44 V N 0.596 120.516 119.914 0.010 0.000 3.160 44 V HA 0.705 4.825 4.120 -0.000 0.000 0.310 44 V C -0.914 175.161 176.094 -0.031 0.000 1.181 44 V CA -1.009 61.292 62.300 0.002 0.000 1.047 44 V CB 1.996 33.830 31.823 0.017 0.000 1.068 44 V HN 0.465 nan 8.190 nan 0.000 0.441 45 V N 2.435 122.324 119.914 -0.042 0.000 2.384 45 V HA 0.570 4.690 4.120 -0.000 0.000 0.287 45 V C -0.328 175.673 176.094 -0.155 0.000 1.020 45 V CA -0.183 62.078 62.300 -0.064 0.000 0.850 45 V CB 1.055 32.863 31.823 -0.024 0.000 0.987 45 V HN 0.725 nan 8.190 nan 0.000 0.436 46 I N 3.961 124.403 120.570 -0.214 0.000 2.410 46 I HA 0.431 4.601 4.170 -0.000 0.000 0.286 46 I C -0.218 175.795 176.117 -0.174 0.000 1.009 46 I CA -0.521 60.570 61.300 -0.347 0.000 1.111 46 I CB 1.676 39.324 38.000 -0.587 0.000 1.262 46 I HN 0.610 nan 8.210 nan 0.000 0.443 47 D N 5.391 125.724 120.400 -0.112 0.000 2.708 47 D HA -0.205 4.435 4.640 -0.000 0.000 0.236 47 D C 1.145 177.425 176.300 -0.033 0.000 1.146 47 D CA 1.500 55.469 54.000 -0.052 0.000 0.662 47 D CB -0.922 39.849 40.800 -0.048 0.000 1.059 47 D HN 1.170 nan 8.370 nan 0.000 0.428 48 G N 0.179 108.960 108.800 -0.031 0.000 2.205 48 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.261 48 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.261 48 G C 0.108 175.001 174.900 -0.012 0.000 0.980 48 G CA 0.568 45.658 45.100 -0.015 0.000 0.632 48 G HN 0.611 nan 8.290 nan 0.000 0.533 49 E N 1.407 121.597 120.200 -0.018 0.000 2.167 49 E HA 0.501 4.851 4.350 -0.000 0.000 0.284 49 E C -0.123 176.476 176.600 -0.001 0.000 1.016 49 E CA -0.279 56.123 56.400 0.003 0.000 0.817 49 E CB 0.436 30.154 29.700 0.030 0.000 1.080 49 E HN 0.107 nan 8.360 nan 0.000 0.397 50 T N 4.458 119.016 114.554 0.006 0.000 2.814 50 T HA 0.278 4.628 4.350 -0.000 0.000 0.297 50 T C -0.185 174.530 174.700 0.025 0.000 0.956 50 T CA -0.361 61.743 62.100 0.006 0.000 1.123 50 T CB -0.257 68.613 68.868 0.003 0.000 0.902 50 T HN 0.629 nan 8.240 nan 0.000 0.528 51 C N 2.993 122.314 119.300 0.036 0.000 3.332 51 C HA 0.852 5.312 4.460 -0.000 0.000 0.329 51 C C -1.182 173.846 174.990 0.064 0.000 1.434 51 C CA -1.389 57.672 59.018 0.073 0.000 1.314 51 C CB 0.428 28.298 27.740 0.218 0.000 1.664 51 C HN 0.758 nan 8.230 nan 0.000 0.457 52 L N 1.470 122.733 121.223 0.066 0.000 2.305 52 L HA 0.716 5.056 4.340 -0.000 0.000 0.284 52 L C -0.702 176.225 176.870 0.094 0.000 1.013 52 L CA -0.624 54.248 54.840 0.052 0.000 0.819 52 L CB 1.005 43.073 42.059 0.016 0.000 1.227 52 L HN 0.763 nan 8.230 nan 0.000 0.417 53 L N 4.863 126.135 121.223 0.082 0.000 2.265 53 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 53 L C -0.293 176.615 176.870 0.063 0.000 1.058 53 L CA -0.283 54.612 54.840 0.092 0.000 0.809 53 L CB 1.095 43.190 42.059 0.060 0.000 1.179 53 L HN 0.606 nan 8.230 nan 0.000 0.429 54 D N 5.787 126.226 120.400 0.065 0.000 2.414 54 D HA 0.389 5.029 4.640 -0.000 0.000 0.232 54 D C -0.777 175.555 176.300 0.053 0.000 1.070 54 D CA -0.348 53.681 54.000 0.048 0.000 0.839 54 D CB 1.201 42.017 40.800 0.027 0.000 1.079 54 D HN 0.352 nan 8.370 nan 0.000 0.521 55 I N 4.003 124.619 120.570 0.077 0.000 2.362 55 I HA 0.223 4.393 4.170 -0.000 0.000 0.289 55 I C -0.363 175.817 176.117 0.105 0.000 0.994 55 I CA -1.057 60.297 61.300 0.089 0.000 1.158 55 I CB 2.022 40.071 38.000 0.082 0.000 1.315 55 I HN 0.220 nan 8.210 nan 0.000 0.451 56 L N 6.354 127.598 121.223 0.036 0.000 2.264 56 L HA 0.398 4.738 4.340 -0.000 0.000 0.289 56 L C -0.496 176.363 176.870 -0.018 0.000 1.044 56 L CA 0.053 54.895 54.840 0.004 0.000 0.807 56 L CB 0.990 43.014 42.059 -0.058 0.000 1.192 56 L HN 0.442 nan 8.230 nan 0.000 0.425 57 D N 3.037 123.464 120.400 0.045 0.000 2.359 57 D HA 0.349 4.989 4.640 -0.000 0.000 0.230 57 D C -0.189 176.086 176.300 -0.042 0.000 1.118 57 D CA -0.085 53.935 54.000 0.035 0.000 0.844 57 D CB 0.930 41.834 40.800 0.173 0.000 1.059 57 D HN 0.659 nan 8.370 nan 0.000 0.493 58 T N 0.411 114.892 114.554 -0.121 0.000 2.923 58 T HA 0.764 5.114 4.350 -0.000 0.000 0.281 58 T C 0.190 174.887 174.700 -0.006 0.000 0.995 58 T CA -0.988 61.029 62.100 -0.137 0.000 0.985 58 T CB 1.386 69.983 68.868 -0.452 0.000 1.114 58 T HN 0.340 nan 8.240 nan 0.000 0.548 59 A N 0.002 122.865 122.820 0.071 0.000 2.363 59 A HA 0.621 4.941 4.320 -0.000 0.000 0.270 59 A C 1.346 179.054 177.584 0.208 0.000 1.121 59 A CA -0.259 51.834 52.037 0.093 0.000 0.800 59 A CB 0.010 19.020 19.000 0.017 0.000 1.052 59 A HN 1.170 nan 8.150 nan 0.000 0.493 60 G N 0.848 109.764 108.800 0.194 0.000 2.744 60 G HA2 0.091 4.051 3.960 -0.000 0.000 0.211 60 G HA3 0.091 4.051 3.960 -0.000 0.000 0.211 60 G C 0.568 175.629 174.900 0.269 0.000 1.146 60 G CA -0.106 45.140 45.100 0.245 0.000 0.787 60 G HN 0.775 nan 8.290 nan 0.000 0.534 61 Q N 0.612 120.577 119.800 0.275 0.000 2.244 61 Q HA 0.336 4.676 4.340 -0.000 0.000 0.278 61 Q C 1.578 177.748 176.000 0.285 0.000 1.093 61 Q CA 0.306 56.285 55.803 0.294 0.000 0.916 61 Q CB 0.772 29.739 28.738 0.382 0.000 1.159 61 Q HN 0.483 nan 8.270 nan 0.000 0.384 62 E N 3.333 123.646 120.200 0.188 0.000 2.267 62 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 62 E C 1.353 178.001 176.600 0.080 0.000 0.998 62 E CA 1.613 58.087 56.400 0.124 0.000 0.830 62 E CB -0.347 29.396 29.700 0.072 0.000 0.751 62 E HN 0.706 nan 8.360 nan 0.000 0.491 63 E N -0.905 119.325 120.200 0.050 0.000 2.267 63 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 63 E C 0.719 177.170 176.600 -0.248 0.000 0.998 63 E CA 1.119 57.443 56.400 -0.127 0.000 0.830 63 E CB -0.321 29.243 29.700 -0.227 0.000 0.751 63 E HN 0.837 nan 8.360 nan 0.000 0.491 64 Y N -0.641 119.702 120.300 0.071 0.000 2.607 64 Y HA 0.140 4.690 4.550 -0.000 0.000 0.266 64 Y C 1.774 177.722 175.900 0.080 0.000 1.178 64 Y CA 0.079 58.226 58.100 0.079 0.000 1.226 64 Y CB 0.135 38.658 38.460 0.105 0.000 1.144 64 Y HN 0.034 nan 8.280 nan 0.000 0.528 65 S N -0.381 115.405 115.700 0.142 0.000 2.440 65 S HA -0.250 4.220 4.470 -0.000 0.000 0.238 65 S C 2.192 176.806 174.600 0.025 0.000 1.010 65 S CA 0.950 59.195 58.200 0.075 0.000 0.972 65 S CB -0.341 62.861 63.200 0.004 0.000 0.774 65 S HN 0.410 nan 8.310 nan 0.000 0.501 66 A N 1.635 124.473 122.820 0.030 0.000 2.125 66 A HA 0.182 4.502 4.320 -0.000 0.000 0.219 66 A C 2.164 179.752 177.584 0.008 0.000 1.156 66 A CA 1.250 53.289 52.037 0.004 0.000 0.671 66 A CB -0.741 18.262 19.000 0.005 0.000 0.794 66 A HN 0.642 nan 8.150 nan 0.000 0.459 67 M N -1.267 118.371 119.600 0.063 0.000 2.558 67 M HA 0.022 4.502 4.480 -0.000 0.000 0.255 67 M C 1.961 178.195 176.300 -0.110 0.000 1.113 67 M CA 0.465 55.807 55.300 0.069 0.000 1.097 67 M CB -0.086 32.638 32.600 0.206 0.000 1.426 67 M HN 0.339 nan 8.290 nan 0.000 0.488 68 R N 0.730 121.078 120.500 -0.253 0.000 2.092 68 R HA -0.103 4.236 4.340 -0.000 0.000 0.231 68 R C 1.521 177.421 176.300 -0.667 0.000 1.119 68 R CA 1.200 56.836 56.100 -0.772 0.000 0.970 68 R CB -0.381 29.685 30.300 -0.390 0.000 0.864 68 R HN 0.428 nan 8.270 nan 0.000 0.440 69 D N 0.603 120.820 120.400 -0.304 0.000 2.123 69 D HA -0.197 4.443 4.640 -0.000 0.000 0.196 69 D C 1.947 178.166 176.300 -0.136 0.000 0.992 69 D CA 1.297 55.184 54.000 -0.189 0.000 0.833 69 D CB -0.031 40.704 40.800 -0.109 0.000 0.954 69 D HN 0.128 nan 8.370 nan 0.000 0.455 70 Q N 0.845 120.583 119.800 -0.103 0.000 2.050 70 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 70 Q C 2.168 178.217 176.000 0.081 0.000 0.980 70 Q CA 1.551 57.355 55.803 0.001 0.000 0.840 70 Q CB -0.809 27.953 28.738 0.040 0.000 0.898 70 Q HN 0.668 nan 8.270 nan 0.000 0.424 71 Y N -2.136 118.231 120.300 0.112 0.000 2.457 71 Y HA 0.132 4.682 4.550 -0.000 0.000 0.292 71 Y C 1.803 177.849 175.900 0.244 0.000 1.125 71 Y CA 0.521 58.708 58.100 0.145 0.000 1.254 71 Y CB -0.288 38.258 38.460 0.144 0.000 1.012 71 Y HN 0.006 nan 8.280 nan 0.000 0.555 72 M N 0.516 120.269 119.600 0.256 0.000 2.319 72 M HA -0.054 4.426 4.480 -0.000 0.000 0.265 72 M C 2.122 178.598 176.300 0.292 0.000 1.068 72 M CA 1.318 56.832 55.300 0.357 0.000 1.118 72 M CB -0.148 32.433 32.600 -0.031 0.000 1.395 72 M HN 0.243 nan 8.290 nan 0.000 0.435 73 R N -0.429 120.166 120.500 0.158 0.000 2.073 73 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 73 R C 2.011 178.397 176.300 0.143 0.000 1.134 73 R CA 1.833 58.004 56.100 0.118 0.000 0.952 73 R CB -0.645 29.695 30.300 0.067 0.000 0.850 73 R HN 0.324 nan 8.270 nan 0.000 0.433 74 T N -0.175 114.471 114.554 0.153 0.000 3.035 74 T HA 0.060 4.410 4.350 -0.000 0.000 0.259 74 T C 1.019 175.763 174.700 0.073 0.000 1.078 74 T CA 0.641 62.802 62.100 0.102 0.000 1.132 74 T CB 0.013 68.932 68.868 0.086 0.000 0.900 74 T HN 0.349 nan 8.240 nan 0.000 0.480 75 G N 0.953 109.804 108.800 0.084 0.000 2.491 75 G HA2 0.177 4.137 3.960 -0.000 0.000 0.238 75 G HA3 0.177 4.137 3.960 -0.000 0.000 0.238 75 G C 0.258 175.080 174.900 -0.130 0.000 1.277 75 G CA -0.349 44.651 45.100 -0.166 0.000 0.851 75 G HN 0.373 nan 8.290 nan 0.000 0.573 76 E N 0.562 120.659 120.200 -0.171 0.000 2.276 76 E HA 0.204 4.554 4.350 -0.000 0.000 0.193 76 E C 1.205 177.746 176.600 -0.098 0.000 0.983 76 E CA 0.487 56.840 56.400 -0.078 0.000 0.861 76 E CB 0.630 30.320 29.700 -0.017 0.000 0.817 76 E HN 0.562 nan 8.360 nan 0.000 0.485 77 G N 0.227 108.870 108.800 -0.263 0.000 2.718 77 G HA2 0.535 4.495 3.960 -0.000 0.000 0.295 77 G HA3 0.535 4.495 3.960 -0.000 0.000 0.295 77 G C -1.601 173.050 174.900 -0.416 0.000 1.421 77 G CA -0.743 44.268 45.100 -0.148 0.000 0.902 77 G HN -0.032 nan 8.290 nan 0.000 0.501 78 F N 0.267 120.223 119.950 0.010 0.000 2.518 78 F HA 0.502 5.029 4.527 -0.000 0.000 0.323 78 F C -0.176 175.607 175.800 -0.029 0.000 1.129 78 F CA -0.845 57.158 58.000 0.005 0.000 0.920 78 F CB 2.558 41.577 39.000 0.032 0.000 1.160 78 F HN 0.293 nan 8.300 nan 0.000 0.440 79 L N 4.167 125.417 121.223 0.045 0.000 2.255 79 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 79 L C -0.876 175.990 176.870 -0.006 0.000 1.046 79 L CA -0.120 54.684 54.840 -0.060 0.000 0.816 79 L CB 0.211 42.109 42.059 -0.267 0.000 1.197 79 L HN 0.707 nan 8.230 nan 0.000 0.427 80 C N 5.069 124.399 119.300 0.050 0.000 2.225 80 C HA 0.518 4.978 4.460 -0.000 0.000 0.328 80 C C 0.220 175.264 174.990 0.091 0.000 1.187 80 C CA -1.051 58.006 59.018 0.066 0.000 1.665 80 C CB -0.217 27.610 27.740 0.145 0.000 2.253 80 C HN 0.495 nan 8.230 nan 0.000 0.497 81 V N 5.210 125.130 119.914 0.011 0.000 2.427 81 V HA 0.652 4.772 4.120 -0.000 0.000 0.286 81 V C -0.083 176.085 176.094 0.125 0.000 1.034 81 V CA -0.308 61.995 62.300 0.004 0.000 0.893 81 V CB 0.929 32.703 31.823 -0.081 0.000 0.982 81 V HN 0.760 nan 8.190 nan 0.000 0.452 82 F N 2.304 122.308 119.950 0.090 0.000 2.654 82 F HA 1.000 5.527 4.527 -0.000 0.000 0.334 82 F C -0.107 175.754 175.800 0.102 0.000 1.078 82 F CA -1.522 56.550 58.000 0.119 0.000 0.986 82 F CB 1.508 40.644 39.000 0.225 0.000 1.362 82 F HN 0.556 nan 8.300 nan 0.000 0.498 83 A N 1.303 124.213 122.820 0.149 0.000 2.330 83 A HA 0.596 4.916 4.320 -0.000 0.000 0.327 83 A C 0.642 178.332 177.584 0.176 0.000 1.155 83 A CA -0.611 51.431 52.037 0.008 0.000 0.803 83 A CB 0.438 19.462 19.000 0.040 0.000 1.208 83 A HN 1.111 nan 8.150 nan 0.000 0.477 84 I N 0.216 120.812 120.570 0.044 0.000 2.916 84 I HA -0.070 4.100 4.170 -0.000 0.000 0.267 84 I C 1.045 177.229 176.117 0.112 0.000 1.263 84 I CA 1.378 62.772 61.300 0.157 0.000 1.471 84 I CB -0.268 37.776 38.000 0.073 0.000 1.089 84 I HN 0.570 nan 8.210 nan 0.000 0.468 85 N N 1.033 119.783 118.700 0.082 0.000 2.279 85 N HA 0.029 4.769 4.740 -0.000 0.000 0.226 85 N C -0.358 175.197 175.510 0.075 0.000 1.126 85 N CA -0.093 52.992 53.050 0.058 0.000 0.846 85 N CB -0.264 38.242 38.487 0.031 0.000 1.050 85 N HN 0.359 nan 8.380 nan 0.000 0.502 86 N N 0.007 118.782 118.700 0.125 0.000 2.685 86 N HA 0.162 4.902 4.740 -0.000 0.000 0.252 86 N C -0.088 175.524 175.510 0.169 0.000 1.261 86 N CA -0.135 52.993 53.050 0.130 0.000 0.768 86 N CB 0.967 39.535 38.487 0.134 0.000 1.304 86 N HN -0.120 nan 8.380 nan 0.000 0.536 87 T N 0.968 115.591 114.554 0.115 0.000 2.720 87 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 87 T C 1.588 176.377 174.700 0.149 0.000 1.037 87 T CA 1.397 63.566 62.100 0.115 0.000 1.144 87 T CB 0.142 69.048 68.868 0.063 0.000 0.864 87 T HN 0.358 nan 8.240 nan 0.000 0.444 88 K N 1.847 122.318 120.400 0.117 0.000 2.103 88 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 88 K C 2.450 179.132 176.600 0.136 0.000 1.048 88 K CA 1.928 58.279 56.287 0.106 0.000 0.930 88 K CB -0.659 31.892 32.500 0.085 0.000 0.716 88 K HN 0.420 nan 8.250 nan 0.000 0.444 89 S N -0.565 115.244 115.700 0.182 0.000 2.399 89 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 89 S C 2.029 176.779 174.600 0.251 0.000 1.022 89 S CA 0.889 59.227 58.200 0.230 0.000 0.983 89 S CB -0.765 62.593 63.200 0.262 0.000 0.803 89 S HN 0.369 nan 8.310 nan 0.000 0.480 90 F N 2.758 122.715 119.950 0.012 0.000 2.113 90 F HA 0.054 4.581 4.527 -0.000 0.000 0.297 90 F C 2.255 177.962 175.800 -0.155 0.000 1.103 90 F CA 1.736 59.545 58.000 -0.318 0.000 1.248 90 F CB -0.495 38.152 39.000 -0.588 0.000 0.999 90 F HN 0.227 nan 8.300 nan 0.000 0.475 91 E N -0.284 119.862 120.200 -0.089 0.000 2.204 91 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 91 E C 1.572 178.133 176.600 -0.065 0.000 0.990 91 E CA 1.184 57.502 56.400 -0.136 0.000 0.821 91 E CB -0.238 29.456 29.700 -0.010 0.000 0.750 91 E HN 0.431 nan 8.360 nan 0.000 0.477 92 D N 0.594 121.012 120.400 0.031 0.000 2.312 92 D HA -0.093 4.547 4.640 -0.000 0.000 0.211 92 D C 1.771 178.186 176.300 0.193 0.000 0.964 92 D CA 0.405 54.477 54.000 0.120 0.000 0.877 92 D CB 0.019 40.942 40.800 0.205 0.000 0.924 92 D HN 0.135 nan 8.370 nan 0.000 0.515 93 I N 0.618 121.257 120.570 0.115 0.000 2.194 93 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 93 I C 2.231 178.472 176.117 0.207 0.000 1.093 93 I CA 1.344 62.753 61.300 0.181 0.000 1.355 93 I CB -0.972 37.054 38.000 0.043 0.000 1.046 93 I HN 0.133 nan 8.210 nan 0.000 0.413 94 H N 1.370 120.461 119.070 0.037 0.000 2.387 94 H HA -0.230 4.326 4.556 -0.000 0.000 0.299 94 H C 2.348 177.672 175.328 -0.007 0.000 1.099 94 H CA 2.246 58.325 56.048 0.051 0.000 1.315 94 H CB -0.054 29.717 29.762 0.015 0.000 1.380 94 H HN 0.516 nan 8.280 nan 0.000 0.513 95 Q N -1.101 118.704 119.800 0.007 0.000 2.170 95 Q HA -0.216 4.124 4.340 -0.000 0.000 0.203 95 Q C 1.443 177.305 176.000 -0.229 0.000 0.976 95 Q CA 1.622 57.342 55.803 -0.139 0.000 0.858 95 Q CB -0.472 28.171 28.738 -0.159 0.000 0.907 95 Q HN 0.546 nan 8.270 nan 0.000 0.433 96 Y N 0.820 121.083 120.300 -0.061 0.000 2.163 96 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 96 Y C 2.706 178.498 175.900 -0.180 0.000 1.136 96 Y CA 1.411 59.471 58.100 -0.066 0.000 1.147 96 Y CB -0.177 38.293 38.460 0.018 0.000 0.987 96 Y HN 0.095 nan 8.280 nan 0.000 0.509 97 R N 0.866 121.309 120.500 -0.095 0.000 2.075 97 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 97 R C 1.725 177.791 176.300 -0.390 0.000 1.126 97 R CA 1.529 57.428 56.100 -0.335 0.000 0.963 97 R CB -0.182 29.744 30.300 -0.624 0.000 0.858 97 R HN 0.313 nan 8.270 nan 0.000 0.435 98 E N 0.653 120.602 120.200 -0.418 0.000 2.106 98 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 98 E C 1.877 178.325 176.600 -0.253 0.000 0.984 98 E CA 1.022 57.200 56.400 -0.371 0.000 0.806 98 E CB -0.118 29.358 29.700 -0.373 0.000 0.750 98 E HN 0.483 nan 8.360 nan 0.000 0.458 99 Q N 0.314 119.975 119.800 -0.231 0.000 2.049 99 Q HA -0.088 4.252 4.340 -0.000 0.000 0.198 99 Q C 2.364 178.234 176.000 -0.216 0.000 0.971 99 Q CA 0.819 56.502 55.803 -0.200 0.000 0.833 99 Q CB -0.048 28.571 28.738 -0.198 0.000 0.896 99 Q HN 0.208 nan 8.270 nan 0.000 0.434 100 I N 1.057 121.465 120.570 -0.270 0.000 2.151 100 I HA -0.358 3.812 4.170 -0.000 0.000 0.243 100 I C 2.599 178.553 176.117 -0.271 0.000 1.080 100 I CA 1.588 62.662 61.300 -0.377 0.000 1.339 100 I CB -0.340 37.315 38.000 -0.574 0.000 1.039 100 I HN 0.236 nan 8.210 nan 0.000 0.409 101 K N 1.062 121.316 120.400 -0.244 0.000 2.026 101 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 101 K C 2.338 178.862 176.600 -0.126 0.000 1.048 101 K CA 1.444 57.624 56.287 -0.178 0.000 0.929 101 K CB -0.031 32.354 32.500 -0.191 0.000 0.713 101 K HN 0.236 nan 8.250 nan 0.000 0.439 102 R N 0.173 120.595 120.500 -0.131 0.000 2.073 102 R HA -0.089 4.250 4.340 -0.000 0.000 0.234 102 R C 2.379 178.631 176.300 -0.080 0.000 1.134 102 R CA 1.519 57.562 56.100 -0.095 0.000 0.952 102 R CB -0.487 29.754 30.300 -0.098 0.000 0.850 102 R HN 0.061 nan 8.270 nan 0.000 0.433 103 V N 1.718 121.573 119.914 -0.098 0.000 2.343 103 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 103 V C 2.044 178.112 176.094 -0.043 0.000 1.051 103 V CA 1.642 63.898 62.300 -0.073 0.000 1.036 103 V CB -0.321 31.448 31.823 -0.091 0.000 0.654 103 V HN 0.214 nan 8.190 nan 0.000 0.451 104 K N -0.561 119.806 120.400 -0.054 0.000 2.432 104 K HA -0.018 4.302 4.320 -0.000 0.000 0.196 104 K C 0.898 177.496 176.600 -0.004 0.000 1.038 104 K CA 0.634 56.912 56.287 -0.014 0.000 0.986 104 K CB -0.595 31.894 32.500 -0.019 0.000 0.782 104 K HN 0.548 nan 8.250 nan 0.000 0.485 105 D N 0.629 121.015 120.400 -0.024 0.000 2.751 105 D HA -0.147 4.493 4.640 -0.000 0.000 0.233 105 D C -1.268 175.031 176.300 -0.001 0.000 1.149 105 D CA 0.608 54.599 54.000 -0.015 0.000 0.682 105 D CB -0.912 39.886 40.800 -0.004 0.000 1.068 105 D HN 0.055 nan 8.370 nan 0.000 0.429 106 S N -0.546 115.150 115.700 -0.007 0.000 2.546 106 S HA 0.378 4.848 4.470 -0.000 0.000 0.274 106 S C 0.046 174.644 174.600 -0.004 0.000 1.121 106 S CA -0.823 57.387 58.200 0.018 0.000 0.887 106 S CB 2.002 65.240 63.200 0.063 0.000 1.094 106 S HN 0.103 nan 8.310 nan 0.000 0.474 107 D N 1.074 121.483 120.400 0.014 0.000 2.363 107 D HA 0.114 4.754 4.640 -0.000 0.000 0.214 107 D C -0.136 176.185 176.300 0.036 0.000 1.093 107 D CA 0.073 54.077 54.000 0.006 0.000 0.837 107 D CB 0.315 41.125 40.800 0.016 0.000 0.948 107 D HN 0.562 nan 8.370 nan 0.000 0.507 108 D N -0.133 120.311 120.400 0.073 0.000 2.945 108 D HA 0.050 4.690 4.640 -0.000 0.000 0.366 108 D C -0.354 176.046 176.300 0.167 0.000 1.352 108 D CA -0.414 53.659 54.000 0.122 0.000 0.810 108 D CB -0.243 40.639 40.800 0.137 0.000 1.170 108 D HN -0.150 nan 8.370 nan 0.000 0.461 109 V N 1.341 121.302 119.914 0.078 0.000 2.572 109 V HA 0.211 4.331 4.120 -0.000 0.000 0.291 109 V C -1.935 174.203 176.094 0.072 0.000 1.039 109 V CA -1.045 61.280 62.300 0.043 0.000 1.055 109 V CB 0.739 32.567 31.823 0.008 0.000 0.969 109 V HN 0.133 nan 8.190 nan 0.000 0.482 110 P HA 0.292 nan 4.420 nan 0.000 0.267 110 P C -0.466 176.924 177.300 0.151 0.000 1.209 110 P CA 0.441 63.592 63.100 0.085 0.000 0.763 110 P CB 0.320 32.039 31.700 0.032 0.000 0.816 111 M N 1.714 121.394 119.600 0.132 0.000 2.578 111 M HA 0.471 4.951 4.480 -0.000 0.000 0.276 111 M C -1.321 175.050 176.300 0.119 0.000 1.245 111 M CA -0.988 54.401 55.300 0.149 0.000 0.871 111 M CB 2.676 35.360 32.600 0.139 0.000 1.722 111 M HN -0.134 nan 8.290 nan 0.000 0.473 112 V N 2.024 122.000 119.914 0.103 0.000 2.638 112 V HA 0.475 4.595 4.120 -0.000 0.000 0.306 112 V C -1.238 174.935 176.094 0.131 0.000 1.052 112 V CA -0.788 61.567 62.300 0.092 0.000 0.885 112 V CB 2.288 34.115 31.823 0.007 0.000 0.999 112 V HN 0.688 nan 8.190 nan 0.000 0.424 113 L N 5.957 127.312 121.223 0.221 0.000 2.290 113 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 113 L C -0.461 176.590 176.870 0.301 0.000 1.078 113 L CA 0.404 55.447 54.840 0.339 0.000 0.815 113 L CB 1.325 43.665 42.059 0.468 0.000 1.162 113 L HN 0.471 nan 8.230 nan 0.000 0.435 114 V N 4.701 124.728 119.914 0.189 0.000 2.409 114 V HA 0.603 4.723 4.120 -0.000 0.000 0.291 114 V C 0.523 176.454 176.094 -0.272 0.000 1.020 114 V CA -0.475 61.786 62.300 -0.065 0.000 0.848 114 V CB 1.446 33.167 31.823 -0.170 0.000 0.990 114 V HN 0.888 nan 8.190 nan 0.000 0.430 115 G N 3.029 111.594 108.800 -0.392 0.000 2.504 115 G HA2 0.403 4.363 3.960 -0.000 0.000 0.326 115 G HA3 0.403 4.363 3.960 -0.000 0.000 0.326 115 G C -0.388 174.220 174.900 -0.486 0.000 1.073 115 G CA -0.322 44.277 45.100 -0.835 0.000 1.030 115 G HN 0.612 nan 8.290 nan 0.000 0.448 116 N N 1.233 119.656 118.700 -0.463 0.000 2.458 116 N HA 0.321 5.061 4.740 -0.000 0.000 0.271 116 N C 0.656 176.065 175.510 -0.169 0.000 1.210 116 N CA -0.534 52.368 53.050 -0.247 0.000 0.978 116 N CB 0.552 38.932 38.487 -0.179 0.000 1.206 116 N HN 0.486 nan 8.380 nan 0.000 0.536 117 K N -0.539 119.794 120.400 -0.112 0.000 3.192 117 K HA -0.176 4.144 4.320 -0.000 0.000 0.278 117 K C 0.730 177.282 176.600 -0.080 0.000 1.164 117 K CA 0.767 57.008 56.287 -0.078 0.000 0.816 117 K CB -2.662 29.814 32.500 -0.042 0.000 1.256 117 K HN 0.694 nan 8.250 nan 0.000 0.497 118 C N -0.630 118.611 119.300 -0.099 0.000 2.491 118 C HA -0.019 4.441 4.460 -0.000 0.000 0.277 118 C C 1.984 176.930 174.990 -0.074 0.000 1.455 118 C CA 0.588 59.557 59.018 -0.081 0.000 1.758 118 C CB -0.564 27.119 27.740 -0.095 0.000 1.745 118 C HN 0.579 nan 8.230 nan 0.000 0.558 119 D N 1.095 121.441 120.400 -0.089 0.000 2.317 119 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 119 D C 0.723 176.985 176.300 -0.064 0.000 0.966 119 D CA 0.387 54.335 54.000 -0.088 0.000 0.876 119 D CB -0.157 40.568 40.800 -0.126 0.000 0.927 119 D HN 0.543 nan 8.370 nan 0.000 0.519 120 L N 0.492 121.684 121.223 -0.051 0.000 2.375 120 L HA 0.376 4.716 4.340 -0.000 0.000 0.271 120 L C 1.350 178.206 176.870 -0.023 0.000 1.107 120 L CA -0.506 54.316 54.840 -0.031 0.000 0.806 120 L CB 1.659 43.706 42.059 -0.020 0.000 1.146 120 L HN -0.094 nan 8.230 nan 0.000 0.447 121 A N 2.148 124.958 122.820 -0.016 0.000 2.267 121 A HA 0.291 4.611 4.320 -0.000 0.000 0.213 121 A C 1.342 178.923 177.584 -0.006 0.000 1.192 121 A CA 0.531 52.560 52.037 -0.012 0.000 0.851 121 A CB -0.023 18.969 19.000 -0.013 0.000 0.881 121 A HN 0.721 nan 8.150 nan 0.000 0.494 122 A N 0.745 123.563 122.820 -0.002 0.000 3.074 122 A HA 0.326 4.646 4.320 -0.000 0.000 0.251 122 A C 0.700 178.288 177.584 0.006 0.000 1.695 122 A CA -0.385 51.654 52.037 0.003 0.000 1.343 122 A CB -0.829 18.174 19.000 0.006 0.000 1.078 122 A HN 0.456 nan 8.150 nan 0.000 0.644 123 R N 0.622 121.123 120.500 0.002 0.000 2.347 123 R HA 0.224 4.564 4.340 -0.000 0.000 0.304 123 R C 0.855 177.154 176.300 -0.002 0.000 1.072 123 R CA 0.952 57.055 56.100 0.005 0.000 0.980 123 R CB 0.455 30.755 30.300 0.001 0.000 0.986 123 R HN 0.446 nan 8.270 nan 0.000 0.448 124 T N -0.367 114.187 114.554 0.001 0.000 2.975 124 T HA 0.157 4.507 4.350 -0.000 0.000 0.257 124 T C 0.133 174.793 174.700 -0.067 0.000 1.003 124 T CA -0.245 61.843 62.100 -0.020 0.000 0.932 124 T CB 0.541 69.408 68.868 -0.002 0.000 1.087 124 T HN 0.214 nan 8.240 nan 0.000 0.512 125 V N 3.254 123.124 119.914 -0.073 0.000 2.328 125 V HA 0.416 4.536 4.120 -0.000 0.000 0.278 125 V C -0.254 175.751 176.094 -0.149 0.000 1.021 125 V CA -1.037 61.130 62.300 -0.221 0.000 0.838 125 V CB 1.195 32.841 31.823 -0.296 0.000 0.999 125 V HN 0.336 nan 8.190 nan 0.000 0.447 126 E N 2.085 122.177 120.200 -0.180 0.000 2.366 126 E HA 0.147 4.497 4.350 -0.000 0.000 0.266 126 E C 1.317 177.850 176.600 -0.113 0.000 1.051 126 E CA 0.021 56.358 56.400 -0.105 0.000 0.884 126 E CB 1.492 31.137 29.700 -0.091 0.000 1.006 126 E HN 0.572 nan 8.360 nan 0.000 0.417 127 S N 2.590 118.285 115.700 -0.009 0.000 2.372 127 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 127 S C 1.623 176.187 174.600 -0.060 0.000 1.044 127 S CA 1.337 59.578 58.200 0.069 0.000 1.050 127 S CB 0.115 63.400 63.200 0.140 0.000 0.901 127 S HN 0.345 nan 8.310 nan 0.000 0.447 128 R N 0.896 121.361 120.500 -0.059 0.000 2.096 128 R HA -0.019 4.321 4.340 -0.000 0.000 0.235 128 R C 2.475 178.694 176.300 -0.134 0.000 1.127 128 R CA 1.402 57.458 56.100 -0.073 0.000 0.968 128 R CB -1.055 29.217 30.300 -0.048 0.000 0.861 128 R HN 0.666 nan 8.270 nan 0.000 0.440 129 Q N 0.007 119.691 119.800 -0.192 0.000 2.096 129 Q HA -0.072 4.268 4.340 -0.000 0.000 0.204 129 Q C 2.093 177.945 176.000 -0.247 0.000 0.982 129 Q CA 1.815 57.480 55.803 -0.230 0.000 0.850 129 Q CB -0.176 28.354 28.738 -0.346 0.000 0.901 129 Q HN 0.366 nan 8.270 nan 0.000 0.422 130 A N 0.780 123.325 122.820 -0.459 0.000 1.929 130 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 130 A C 1.955 179.247 177.584 -0.487 0.000 1.176 130 A CA 1.011 52.732 52.037 -0.526 0.000 0.628 130 A CB -0.311 18.061 19.000 -1.046 0.000 0.816 130 A HN 0.310 nan 8.150 nan 0.000 0.444 131 Q N -0.101 119.463 119.800 -0.393 0.000 2.096 131 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 131 Q C 1.418 177.368 176.000 -0.082 0.000 0.982 131 Q CA 1.635 57.368 55.803 -0.115 0.000 0.850 131 Q CB -0.269 28.466 28.738 -0.006 0.000 0.901 131 Q HN 0.581 nan 8.270 nan 0.000 0.422 132 D N 0.470 120.811 120.400 -0.099 0.000 2.117 132 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 132 D C 1.809 178.030 176.300 -0.133 0.000 0.987 132 D CA 0.699 54.648 54.000 -0.085 0.000 0.829 132 D CB -0.209 40.548 40.800 -0.072 0.000 0.961 132 D HN 0.096 nan 8.370 nan 0.000 0.460 133 L N 1.008 122.134 121.223 -0.161 0.000 2.017 133 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 133 L C 2.126 178.723 176.870 -0.455 0.000 1.073 133 L CA 1.880 56.513 54.840 -0.346 0.000 0.745 133 L CB -0.930 40.937 42.059 -0.320 0.000 0.894 133 L HN -0.013 nan 8.230 nan 0.000 0.432 134 A N -0.333 122.369 122.820 -0.196 0.000 1.908 134 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 134 A C 2.540 180.122 177.584 -0.004 0.000 1.181 134 A CA 1.933 53.953 52.037 -0.027 0.000 0.627 134 A CB -0.713 18.366 19.000 0.133 0.000 0.818 134 A HN 0.544 nan 8.150 nan 0.000 0.445 135 R N 0.391 120.875 120.500 -0.027 0.000 2.091 135 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 135 R C 2.419 178.722 176.300 0.004 0.000 1.136 135 R CA 2.136 58.239 56.100 0.005 0.000 0.959 135 R CB -0.363 29.934 30.300 -0.005 0.000 0.856 135 R HN 0.637 nan 8.270 nan 0.000 0.437 136 S N -0.692 114.965 115.700 -0.071 0.000 2.419 136 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 136 S C 1.436 176.119 174.600 0.139 0.000 1.016 136 S CA 0.723 58.907 58.200 -0.027 0.000 0.974 136 S CB -0.290 62.837 63.200 -0.121 0.000 0.786 136 S HN 0.429 nan 8.310 nan 0.000 0.492 137 Y N 1.794 122.124 120.300 0.049 0.000 2.511 137 Y HA 0.398 4.948 4.550 -0.000 0.000 0.279 137 Y C 2.016 177.949 175.900 0.055 0.000 1.157 137 Y CA -0.955 57.177 58.100 0.053 0.000 1.300 137 Y CB -0.867 37.628 38.460 0.058 0.000 1.052 137 Y HN 0.430 nan 8.280 nan 0.000 0.529 138 G N 1.511 110.429 108.800 0.196 0.000 2.198 138 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 138 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 138 G C 0.133 175.119 174.900 0.143 0.000 1.042 138 G CA 0.502 45.686 45.100 0.139 0.000 0.791 138 G HN 0.490 nan 8.290 nan 0.000 0.502 139 I N -3.485 117.185 120.570 0.166 0.000 3.042 139 I HA 0.859 5.028 4.170 -0.000 0.000 0.310 139 I C -2.580 173.627 176.117 0.151 0.000 1.117 139 I CA -3.350 58.046 61.300 0.160 0.000 1.003 139 I CB 2.097 40.215 38.000 0.198 0.000 1.228 139 I HN -0.117 nan 8.210 nan 0.000 0.443 140 P HA 0.193 nan 4.420 nan 0.000 0.277 140 P C -1.702 175.720 177.300 0.203 0.000 1.240 140 P CA 0.167 63.347 63.100 0.134 0.000 0.798 140 P CB 0.286 32.034 31.700 0.081 0.000 0.979 141 Y N 2.468 122.809 120.300 0.068 0.000 2.352 141 Y HA 0.632 5.182 4.550 -0.000 0.000 0.339 141 Y C -0.928 174.998 175.900 0.042 0.000 0.992 141 Y CA -0.921 57.228 58.100 0.081 0.000 1.100 141 Y CB 0.753 39.275 38.460 0.104 0.000 1.192 141 Y HN 0.203 nan 8.280 nan 0.000 0.458 142 I N 5.676 125.904 120.570 -0.570 0.000 2.582 142 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 142 I C -0.855 174.819 176.117 -0.737 0.000 1.066 142 I CA -0.891 60.076 61.300 -0.556 0.000 1.053 142 I CB 2.287 40.129 38.000 -0.264 0.000 1.241 142 I HN 0.552 nan 8.210 nan 0.000 0.421 143 E N 3.827 123.667 120.200 -0.601 0.000 2.266 143 E HA 0.514 4.864 4.350 -0.000 0.000 0.277 143 E C -0.641 175.802 176.600 -0.261 0.000 1.018 143 E CA -0.439 55.715 56.400 -0.410 0.000 0.840 143 E CB 2.012 31.546 29.700 -0.277 0.000 1.082 143 E HN 0.665 nan 8.360 nan 0.000 0.395 144 T N -1.213 113.206 114.554 -0.226 0.000 2.883 144 T HA 0.516 4.866 4.350 -0.000 0.000 0.296 144 T C -0.580 174.033 174.700 -0.144 0.000 1.117 144 T CA -0.943 61.055 62.100 -0.170 0.000 1.006 144 T CB 1.803 70.575 68.868 -0.161 0.000 1.191 144 T HN 0.225 nan 8.240 nan 0.000 0.508 145 S N -0.117 115.508 115.700 -0.126 0.000 2.756 145 S HA 0.590 5.060 4.470 -0.000 0.000 0.303 145 S C 1.162 175.690 174.600 -0.121 0.000 1.135 145 S CA -0.182 57.940 58.200 -0.131 0.000 1.066 145 S CB 0.626 63.734 63.200 -0.154 0.000 1.008 145 S HN 1.159 nan 8.310 nan 0.000 0.482 146 A N 4.887 127.665 122.820 -0.070 0.000 2.070 146 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 146 A C 1.986 179.497 177.584 -0.123 0.000 1.159 146 A CA 1.608 53.652 52.037 0.012 0.000 0.656 146 A CB -0.373 18.730 19.000 0.171 0.000 0.800 146 A HN 0.823 nan 8.150 nan 0.000 0.453 147 K N -0.385 119.697 120.400 -0.529 0.000 2.031 147 K HA -0.117 4.203 4.320 -0.000 0.000 0.205 147 K C 1.939 178.236 176.600 -0.506 0.000 1.049 147 K CA 1.845 57.440 56.287 -1.153 0.000 0.939 147 K CB -0.196 31.590 32.500 -1.190 0.000 0.717 147 K HN 0.559 nan 8.250 nan 0.000 0.438 148 T N -2.555 111.815 114.554 -0.306 0.000 3.060 148 T HA 0.218 4.568 4.350 -0.000 0.000 0.249 148 T C 0.664 175.288 174.700 -0.127 0.000 1.079 148 T CA -0.030 61.959 62.100 -0.185 0.000 1.013 148 T CB 0.069 68.847 68.868 -0.151 0.000 0.975 148 T HN 0.360 nan 8.240 nan 0.000 0.518 149 R N -0.296 120.130 120.500 -0.122 0.000 3.653 149 R HA -0.158 4.182 4.340 -0.000 0.000 0.485 149 R C 0.288 176.533 176.300 -0.093 0.000 0.840 149 R CA 0.935 56.981 56.100 -0.090 0.000 1.409 149 R CB -1.875 28.381 30.300 -0.074 0.000 2.089 149 R HN 0.667 nan 8.270 nan 0.000 0.482 150 Q N 0.811 120.550 119.800 -0.101 0.000 2.269 150 Q HA 0.113 4.453 4.340 -0.000 0.000 0.300 150 Q C 1.285 177.222 176.000 -0.106 0.000 1.070 150 Q CA 1.619 57.363 55.803 -0.099 0.000 0.957 150 Q CB 0.310 28.988 28.738 -0.100 0.000 1.131 150 Q HN 0.405 nan 8.270 nan 0.000 0.377 151 G N 2.395 111.132 108.800 -0.106 0.000 2.189 151 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.267 151 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.267 151 G C 0.627 175.462 174.900 -0.109 0.000 0.975 151 G CA 0.414 45.443 45.100 -0.117 0.000 0.644 151 G HN 0.562 nan 8.290 nan 0.000 0.537 152 V N 0.466 120.329 119.914 -0.085 0.000 2.270 152 V HA -0.150 3.970 4.120 -0.000 0.000 0.245 152 V C 2.593 178.687 176.094 0.000 0.000 1.043 152 V CA 2.791 65.081 62.300 -0.017 0.000 1.014 152 V CB -0.558 31.258 31.823 -0.011 0.000 0.645 152 V HN 0.600 nan 8.190 nan 0.000 0.447 153 E N 0.045 120.149 120.200 -0.161 0.000 2.085 153 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 153 E C 1.978 178.353 176.600 -0.375 0.000 0.994 153 E CA 1.511 57.661 56.400 -0.416 0.000 0.801 153 E CB -0.265 29.091 29.700 -0.572 0.000 0.743 153 E HN 0.627 nan 8.360 nan 0.000 0.453 154 D N 0.700 120.977 120.400 -0.206 0.000 2.123 154 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 154 D C 1.908 178.169 176.300 -0.066 0.000 0.992 154 D CA 1.368 55.302 54.000 -0.110 0.000 0.833 154 D CB -0.308 40.436 40.800 -0.093 0.000 0.954 154 D HN 0.171 nan 8.370 nan 0.000 0.455 155 A N 0.402 123.164 122.820 -0.098 0.000 1.858 155 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 155 A C 2.138 179.635 177.584 -0.145 0.000 1.190 155 A CA 1.094 53.035 52.037 -0.161 0.000 0.617 155 A CB -1.042 17.793 19.000 -0.276 0.000 0.827 155 A HN 0.144 nan 8.150 nan 0.000 0.443 156 F N -1.706 118.207 119.950 -0.062 0.000 2.146 156 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 156 F C 2.290 178.176 175.800 0.143 0.000 1.096 156 F CA 1.277 59.286 58.000 0.014 0.000 1.275 156 F CB -0.512 38.491 39.000 0.006 0.000 1.008 156 F HN 0.240 nan 8.300 nan 0.000 0.480 157 Y N 0.133 120.485 120.300 0.088 0.000 2.242 157 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 157 Y C 2.672 178.545 175.900 -0.045 0.000 1.137 157 Y CA 1.013 59.108 58.100 -0.007 0.000 1.181 157 Y CB -1.782 36.670 38.460 -0.013 0.000 0.989 157 Y HN 0.003 nan 8.280 nan 0.000 0.527 158 T N 0.787 115.418 114.554 0.128 0.000 2.788 158 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 158 T C 2.081 176.791 174.700 0.017 0.000 1.044 158 T CA 1.257 63.384 62.100 0.045 0.000 1.139 158 T CB -0.626 68.251 68.868 0.014 0.000 0.867 158 T HN 0.164 nan 8.240 nan 0.000 0.454 159 L N 1.348 122.575 121.223 0.007 0.000 2.046 159 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 159 L C 2.415 179.262 176.870 -0.039 0.000 1.077 159 L CA 1.456 56.290 54.840 -0.009 0.000 0.747 159 L CB -0.780 41.261 42.059 -0.029 0.000 0.896 159 L HN 0.073 nan 8.230 nan 0.000 0.432 160 V N 0.005 119.861 119.914 -0.097 0.000 2.332 160 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 160 V C 2.703 178.659 176.094 -0.229 0.000 1.055 160 V CA 2.203 64.311 62.300 -0.320 0.000 1.038 160 V CB -0.699 30.809 31.823 -0.525 0.000 0.651 160 V HN 0.475 nan 8.190 nan 0.000 0.450 161 R N -0.419 120.011 120.500 -0.116 0.000 2.152 161 R HA -0.122 4.218 4.340 -0.000 0.000 0.232 161 R C 2.287 178.588 176.300 0.003 0.000 1.117 161 R CA 1.073 57.143 56.100 -0.050 0.000 0.981 161 R CB -0.226 30.064 30.300 -0.017 0.000 0.870 161 R HN 0.526 nan 8.270 nan 0.000 0.451 162 E N 0.865 121.074 120.200 0.014 0.000 2.046 162 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 162 E C 2.084 178.733 176.600 0.081 0.000 0.982 162 E CA 0.960 57.392 56.400 0.054 0.000 0.800 162 E CB -0.115 29.620 29.700 0.058 0.000 0.756 162 E HN 0.351 nan 8.360 nan 0.000 0.449 163 I N 0.887 121.495 120.570 0.063 0.000 2.208 163 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 163 I C 2.420 178.641 176.117 0.174 0.000 1.097 163 I CA 1.202 62.570 61.300 0.114 0.000 1.363 163 I CB -0.246 37.843 38.000 0.148 0.000 1.051 163 I HN -0.018 nan 8.210 nan 0.000 0.413 164 R N 0.383 120.964 120.500 0.134 0.000 2.241 164 R HA -0.151 4.189 4.340 -0.000 0.000 0.224 164 R C 1.945 178.315 176.300 0.117 0.000 1.101 164 R CA 0.864 57.048 56.100 0.140 0.000 0.995 164 R CB -0.188 30.165 30.300 0.089 0.000 0.870 164 R HN 0.531 nan 8.270 nan 0.000 0.463 165 Q N -1.025 118.844 119.800 0.115 0.000 2.425 165 Q HA -0.010 4.330 4.340 -0.000 0.000 0.204 165 Q C 0.187 176.261 176.000 0.122 0.000 0.933 165 Q CA 0.134 55.997 55.803 0.100 0.000 0.939 165 Q CB 0.248 29.037 28.738 0.085 0.000 1.044 165 Q HN 0.360 nan 8.270 nan 0.000 0.513 166 H N 0.000 119.106 119.070 0.061 0.000 2.539 166 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 166 H CA 0.000 56.084 56.048 0.059 0.000 1.023 166 H CB 0.000 29.805 29.762 0.072 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496