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 1nvw_1_R DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT 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 0.000 176.236 176.300 -0.107 0.000 1.140 1 M CA 0.000 55.261 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 T N 1.104 115.567 114.554 -0.151 0.000 2.897 2 T HA 0.396 4.745 4.350 -0.002 0.000 0.294 2 T C -0.733 173.739 174.700 -0.380 0.000 1.004 2 T CA -0.329 61.598 62.100 -0.289 0.000 1.106 2 T CB 0.995 69.632 68.868 -0.386 0.000 0.949 2 T HN 0.602 nan 8.240 nan 0.000 0.520 3 E N 1.386 121.328 120.200 -0.429 0.000 2.210 3 E HA 0.366 4.715 4.350 -0.002 0.000 0.266 3 E C -1.563 174.772 176.600 -0.442 0.000 0.883 3 E CA -0.753 55.447 56.400 -0.333 0.000 0.761 3 E CB 0.939 30.545 29.700 -0.156 0.000 1.156 3 E HN 0.568 nan 8.360 nan 0.000 0.412 4 Y N 2.706 122.989 120.300 -0.028 0.000 2.335 4 Y HA 0.298 4.847 4.550 -0.002 0.000 0.338 4 Y C -0.023 175.856 175.900 -0.036 0.000 0.977 4 Y CA -1.008 57.074 58.100 -0.029 0.000 1.114 4 Y CB 1.356 39.803 38.460 -0.022 0.000 1.182 4 Y HN 0.187 nan 8.280 nan 0.000 0.463 5 K N 5.793 126.244 120.400 0.084 0.000 2.263 5 K HA 0.385 4.704 4.320 -0.002 0.000 0.282 5 K C -0.919 175.658 176.600 -0.039 0.000 1.089 5 K CA -0.104 56.187 56.287 0.007 0.000 0.907 5 K CB 0.588 33.072 32.500 -0.028 0.000 1.148 5 K HN 0.672 nan 8.250 nan 0.000 0.470 6 L N 2.758 123.973 121.223 -0.014 0.000 2.307 6 L HA 0.486 4.825 4.340 -0.002 0.000 0.284 6 L C -0.101 176.730 176.870 -0.065 0.000 1.023 6 L CA -1.286 53.527 54.840 -0.045 0.000 0.810 6 L CB 1.650 43.778 42.059 0.115 0.000 1.231 6 L HN 0.075 nan 8.230 nan 0.000 0.423 7 V N 3.553 123.348 119.914 -0.199 0.000 2.459 7 V HA 0.365 4.484 4.120 -0.002 0.000 0.295 7 V C -0.023 176.102 176.094 0.052 0.000 1.029 7 V CA -0.693 61.561 62.300 -0.077 0.000 0.874 7 V CB 2.273 34.040 31.823 -0.093 0.000 0.985 7 V HN 0.441 nan 8.190 nan 0.000 0.438 8 V N 5.960 125.920 119.914 0.076 0.000 2.318 8 V HA 0.469 4.587 4.120 -0.002 0.000 0.271 8 V C 0.156 176.267 176.094 0.029 0.000 1.030 8 V CA -0.412 61.922 62.300 0.056 0.000 0.844 8 V CB 1.149 33.012 31.823 0.067 0.000 1.015 8 V HN 0.737 nan 8.190 nan 0.000 0.460 9 V N 2.039 121.951 119.914 -0.003 0.000 3.193 9 V HA 1.147 5.266 4.120 -0.002 0.000 0.320 9 V C 0.279 176.150 176.094 -0.371 0.000 1.112 9 V CA -0.194 62.020 62.300 -0.143 0.000 1.026 9 V CB 1.472 33.222 31.823 -0.122 0.000 1.128 9 V HN 1.511 nan 8.190 nan 0.000 0.452 10 G N -0.386 107.935 108.800 -0.798 0.000 2.379 10 G HA2 0.550 4.509 3.960 -0.002 0.000 0.609 10 G HA3 0.550 4.509 3.960 -0.002 0.000 0.609 10 G C -0.263 174.485 174.900 -0.252 0.000 1.484 10 G CA -0.094 44.552 45.100 -0.756 0.000 0.921 10 G HN 2.105 nan 8.290 nan 0.000 0.658 11 A N 0.098 122.955 122.820 0.063 0.000 2.614 11 A HA 0.563 4.881 4.320 -0.002 0.000 0.231 11 A C 1.504 179.162 177.584 0.123 0.000 1.076 11 A CA 1.396 53.565 52.037 0.222 0.000 0.767 11 A CB 0.096 19.242 19.000 0.244 0.000 1.012 11 A HN 2.432 nan 8.150 nan 0.000 0.512 12 G N -1.167 107.708 108.800 0.125 0.000 2.483 12 G HA2 0.543 4.502 3.960 -0.002 0.000 0.248 12 G HA3 0.543 4.502 3.960 -0.002 0.000 0.248 12 G C 1.209 176.158 174.900 0.081 0.000 1.248 12 G CA 0.313 45.467 45.100 0.091 0.000 0.838 12 G HN 2.347 nan 8.290 nan 0.000 0.566 13 G N -0.521 108.318 108.800 0.065 0.000 2.217 13 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.246 13 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.246 13 G C 1.323 176.257 174.900 0.056 0.000 0.990 13 G CA 0.900 46.035 45.100 0.059 0.000 0.627 13 G HN 1.943 nan 8.290 nan 0.000 0.522 14 V N -1.249 118.701 119.914 0.059 0.000 3.305 14 V HA 0.494 4.613 4.120 -0.002 0.000 0.269 14 V C 1.941 178.043 176.094 0.013 0.000 1.157 14 V CA 1.503 63.832 62.300 0.048 0.000 1.157 14 V CB -0.519 31.342 31.823 0.063 0.000 0.772 14 V HN 2.326 nan 8.190 nan 0.000 0.498 15 G N 0.433 109.245 108.800 0.019 0.000 2.140 15 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.211 15 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.211 15 G C 0.552 175.459 174.900 0.011 0.000 1.013 15 G CA 0.430 45.536 45.100 0.011 0.000 0.705 15 G HN 0.507 nan 8.290 nan 0.000 0.508 16 K N 0.640 121.050 120.400 0.017 0.000 2.032 16 K HA -0.120 4.199 4.320 -0.002 0.000 0.209 16 K C 2.906 179.538 176.600 0.053 0.000 1.048 16 K CA 1.959 58.261 56.287 0.024 0.000 0.927 16 K CB -0.280 32.230 32.500 0.017 0.000 0.712 16 K HN 0.661 nan 8.250 nan 0.000 0.441 17 S N 1.019 116.749 115.700 0.050 0.000 2.402 17 S HA -0.082 4.387 4.470 -0.002 0.000 0.229 17 S C 2.297 176.928 174.600 0.051 0.000 1.021 17 S CA 0.885 59.121 58.200 0.061 0.000 0.974 17 S CB -0.261 62.979 63.200 0.066 0.000 0.800 17 S HN 0.305 nan 8.310 nan 0.000 0.484 18 A N 2.187 125.029 122.820 0.038 0.000 1.933 18 A HA 0.125 4.443 4.320 -0.002 0.000 0.218 18 A C 2.311 179.912 177.584 0.028 0.000 1.175 18 A CA 1.365 53.414 52.037 0.019 0.000 0.628 18 A CB -0.824 18.183 19.000 0.012 0.000 0.814 18 A HN 0.540 nan 8.150 nan 0.000 0.444 19 L N -0.894 120.366 121.223 0.061 0.000 1.976 19 L HA -0.177 4.162 4.340 -0.002 0.000 0.209 19 L C 2.856 179.845 176.870 0.198 0.000 1.071 19 L CA 1.951 56.871 54.840 0.133 0.000 0.746 19 L CB -1.256 40.880 42.059 0.129 0.000 0.890 19 L HN 0.348 nan 8.230 nan 0.000 0.432 20 T N 0.445 115.110 114.554 0.185 0.000 2.665 20 T HA -0.222 4.127 4.350 -0.002 0.000 0.268 20 T C 1.897 176.570 174.700 -0.046 0.000 1.035 20 T CA 1.648 63.800 62.100 0.087 0.000 1.151 20 T CB -0.309 68.615 68.868 0.093 0.000 0.862 20 T HN 0.181 nan 8.240 nan 0.000 0.438 21 I N 0.882 121.420 120.570 -0.055 0.000 2.099 21 I HA -0.210 3.959 4.170 -0.002 0.000 0.239 21 I C 2.888 178.881 176.117 -0.207 0.000 1.066 21 I CA 1.165 62.348 61.300 -0.194 0.000 1.324 21 I CB -0.450 37.418 38.000 -0.221 0.000 1.037 21 I HN 0.149 nan 8.210 nan 0.000 0.401 22 Q N 0.182 119.928 119.800 -0.090 0.000 2.217 22 Q HA -0.250 4.088 4.340 -0.002 0.000 0.209 22 Q C 2.153 178.175 176.000 0.038 0.000 0.988 22 Q CA 1.743 57.545 55.803 -0.002 0.000 0.878 22 Q CB -0.626 28.131 28.738 0.032 0.000 0.909 22 Q HN 0.479 nan 8.270 nan 0.000 0.424 23 L N -0.671 120.518 121.223 -0.057 0.000 2.102 23 L HA -0.043 4.295 4.340 -0.002 0.000 0.202 23 L C 1.862 178.631 176.870 -0.167 0.000 1.076 23 L CA 1.038 55.799 54.840 -0.131 0.000 0.761 23 L CB -0.146 41.657 42.059 -0.426 0.000 0.921 23 L HN 0.041 nan 8.230 nan 0.000 0.444 24 I N -0.162 120.277 120.570 -0.219 0.000 2.339 24 I HA -0.064 4.105 4.170 -0.002 0.000 0.245 24 I C 1.462 177.420 176.117 -0.265 0.000 1.096 24 I CA 0.558 61.733 61.300 -0.208 0.000 1.408 24 I CB -1.429 36.469 38.000 -0.170 0.000 1.092 24 I HN 0.474 nan 8.210 nan 0.000 0.423 25 Q N 1.989 121.556 119.800 -0.388 0.000 2.651 25 Q HA -0.019 4.319 4.340 -0.002 0.000 0.224 25 Q C 0.172 175.787 176.000 -0.642 0.000 1.094 25 Q CA -0.046 55.462 55.803 -0.492 0.000 1.018 25 Q CB 0.461 28.769 28.738 -0.717 0.000 1.292 25 Q HN 0.181 nan 8.270 nan 0.000 0.588 26 N N -0.076 118.320 118.700 -0.507 0.000 2.426 26 N HA 0.085 4.823 4.740 -0.002 0.000 0.257 26 N C -0.738 174.447 175.510 -0.541 0.000 1.002 26 N CA -0.235 52.536 53.050 -0.463 0.000 0.942 26 N CB 0.631 39.018 38.487 -0.167 0.000 1.112 26 N HN 0.601 nan 8.380 nan 0.000 0.499 27 H N 2.975 121.780 119.070 -0.442 0.000 2.553 27 H HA 0.155 4.709 4.556 -0.002 0.000 0.269 27 H C -0.229 174.832 175.328 -0.445 0.000 1.011 27 H CA 0.433 56.172 56.048 -0.514 0.000 1.150 27 H CB -0.336 29.007 29.762 -0.697 0.000 1.339 27 H HN 0.432 nan 8.280 nan 0.000 0.604 28 F N 0.774 120.758 119.950 0.057 0.000 2.627 28 F HA 0.446 4.972 4.527 -0.002 0.000 0.329 28 F C -0.599 175.208 175.800 0.012 0.000 1.378 28 F CA -0.755 57.269 58.000 0.040 0.000 1.134 28 F CB 1.025 40.054 39.000 0.048 0.000 1.229 28 F HN -0.125 nan 8.300 nan 0.000 0.537 29 V N -0.093 119.907 119.914 0.143 0.000 2.817 29 V HA 0.090 4.208 4.120 -0.002 0.000 0.303 29 V C 0.119 176.255 176.094 0.071 0.000 1.151 29 V CA -0.872 61.479 62.300 0.086 0.000 0.929 29 V CB 2.186 34.037 31.823 0.048 0.000 1.030 29 V HN 0.191 nan 8.190 nan 0.000 0.427 30 D N 1.964 122.402 120.400 0.064 0.000 2.144 30 D HA -0.059 4.580 4.640 -0.002 0.000 0.199 30 D C 0.478 176.812 176.300 0.057 0.000 0.984 30 D CA 1.487 55.520 54.000 0.056 0.000 0.834 30 D CB 0.635 41.461 40.800 0.043 0.000 0.955 30 D HN 0.695 nan 8.370 nan 0.000 0.465 31 E N -0.902 119.333 120.200 0.058 0.000 2.222 31 E HA 0.279 4.628 4.350 -0.002 0.000 0.267 31 E C -1.179 175.490 176.600 0.115 0.000 0.884 31 E CA -0.718 55.723 56.400 0.068 0.000 0.764 31 E CB 2.297 32.018 29.700 0.034 0.000 1.169 31 E HN -0.049 nan 8.360 nan 0.000 0.413 32 Y N 2.383 122.664 120.300 -0.031 0.000 2.350 32 Y HA 0.335 4.884 4.550 -0.003 0.000 0.338 32 Y C -1.364 174.512 175.900 -0.041 0.000 0.961 32 Y CA -1.213 56.858 58.100 -0.048 0.000 1.100 32 Y CB 1.426 39.852 38.460 -0.057 0.000 1.179 32 Y HN 0.397 nan 8.280 nan 0.000 0.454 33 D N 9.044 129.156 120.400 -0.479 0.000 2.432 33 D HA 0.273 4.912 4.640 -0.002 0.000 0.265 33 D C -2.000 173.916 176.300 -0.641 0.000 1.160 33 D CA -2.048 51.651 54.000 -0.501 0.000 0.911 33 D CB 1.713 42.382 40.800 -0.219 0.000 1.052 33 D HN 0.429 nan 8.370 nan 0.000 0.508 34 P HA -0.132 nan 4.420 nan 0.000 0.222 34 P C 0.868 178.031 177.300 -0.228 0.000 1.142 34 P CA 0.889 63.673 63.100 -0.526 0.000 0.788 34 P CB -0.195 31.283 31.700 -0.369 0.000 0.767 35 T N -2.867 111.566 114.554 -0.202 0.000 3.406 35 T HA 0.273 4.622 4.350 -0.002 0.000 0.244 35 T C 0.453 175.096 174.700 -0.096 0.000 0.949 35 T CA -0.413 61.626 62.100 -0.102 0.000 0.926 35 T CB -0.706 68.115 68.868 -0.078 0.000 1.089 35 T HN -0.160 nan 8.240 nan 0.000 0.604 36 I N 1.342 121.833 120.570 -0.132 0.000 2.545 36 I HA 0.453 4.622 4.170 -0.002 0.000 0.292 36 I C 0.391 176.414 176.117 -0.157 0.000 1.040 36 I CA -1.320 59.911 61.300 -0.116 0.000 1.068 36 I CB 1.941 39.873 38.000 -0.113 0.000 1.251 36 I HN 0.211 nan 8.210 nan 0.000 0.424 37 E N 2.877 123.009 120.200 -0.113 0.000 2.556 37 E HA -0.173 4.176 4.350 -0.002 0.000 0.273 37 E C -0.229 176.202 176.600 -0.281 0.000 1.123 37 E CA 0.743 57.064 56.400 -0.132 0.000 1.033 37 E CB 0.204 29.874 29.700 -0.051 0.000 1.025 37 E HN 0.476 nan 8.360 nan 0.000 0.465 38 D N -0.161 120.057 120.400 -0.304 0.000 2.764 38 D HA -0.178 4.460 4.640 -0.002 0.000 0.225 38 D C 0.201 176.203 176.300 -0.496 0.000 1.190 38 D CA 1.266 55.060 54.000 -0.342 0.000 0.612 38 D CB -1.011 39.728 40.800 -0.102 0.000 1.024 38 D HN 0.334 nan 8.370 nan 0.000 0.411 39 S N -1.326 113.837 115.700 -0.896 0.000 2.743 39 S HA 0.106 4.574 4.470 -0.002 0.000 0.230 39 S C 0.755 175.100 174.600 -0.424 0.000 0.950 39 S CA -0.347 57.557 58.200 -0.493 0.000 0.976 39 S CB -0.287 62.730 63.200 -0.305 0.000 0.779 39 S HN 0.526 nan 8.310 nan 0.000 0.487 40 Y N -0.899 119.394 120.300 -0.012 0.000 2.476 40 Y HA 0.511 5.060 4.550 -0.002 0.000 0.261 40 Y C 0.742 176.613 175.900 -0.049 0.000 1.077 40 Y CA -1.152 56.928 58.100 -0.032 0.000 1.240 40 Y CB 0.134 38.579 38.460 -0.024 0.000 1.317 40 Y HN 0.044 nan 8.280 nan 0.000 0.540 41 R N 1.963 122.502 120.500 0.065 0.000 2.643 41 R HA 0.662 5.000 4.340 -0.002 0.000 0.272 41 R C -0.956 175.329 176.300 -0.025 0.000 0.995 41 R CA -0.927 55.193 56.100 0.033 0.000 1.032 41 R CB 1.814 32.136 30.300 0.037 0.000 1.126 41 R HN 0.051 nan 8.270 nan 0.000 0.505 42 K N 0.822 121.208 120.400 -0.024 0.000 2.582 42 K HA 0.068 4.386 4.320 -0.002 0.000 0.259 42 K C -1.624 174.966 176.600 -0.017 0.000 0.973 42 K CA -0.256 56.011 56.287 -0.034 0.000 0.880 42 K CB 1.475 33.940 32.500 -0.058 0.000 1.310 42 K HN 0.518 nan 8.250 nan 0.000 0.443 43 Q N 3.647 123.440 119.800 -0.012 0.000 2.279 43 Q HA 0.586 4.924 4.340 -0.002 0.000 0.256 43 Q C -0.698 175.302 176.000 -0.000 0.000 0.937 43 Q CA -0.652 55.147 55.803 -0.007 0.000 0.933 43 Q CB 1.002 29.735 28.738 -0.008 0.000 1.189 43 Q HN 0.531 nan 8.270 nan 0.000 0.417 44 V N 0.751 120.658 119.914 -0.012 0.000 3.130 44 V HA 0.721 4.840 4.120 -0.002 0.000 0.310 44 V C -1.071 174.988 176.094 -0.059 0.000 1.158 44 V CA -0.937 61.352 62.300 -0.019 0.000 1.029 44 V CB 2.112 33.915 31.823 -0.033 0.000 1.057 44 V HN 0.461 nan 8.190 nan 0.000 0.436 45 V N 3.102 122.982 119.914 -0.056 0.000 2.384 45 V HA 0.567 4.685 4.120 -0.002 0.000 0.287 45 V C -0.305 175.711 176.094 -0.129 0.000 1.020 45 V CA -0.213 62.050 62.300 -0.060 0.000 0.850 45 V CB 1.188 33.006 31.823 -0.009 0.000 0.987 45 V HN 0.747 nan 8.190 nan 0.000 0.436 46 I N 3.879 124.348 120.570 -0.167 0.000 2.411 46 I HA 0.440 4.609 4.170 -0.002 0.000 0.284 46 I C -0.307 175.762 176.117 -0.080 0.000 1.012 46 I CA -0.515 60.657 61.300 -0.212 0.000 1.119 46 I CB 1.576 39.346 38.000 -0.384 0.000 1.261 46 I HN 0.600 nan 8.210 nan 0.000 0.448 47 D N 5.262 125.647 120.400 -0.026 0.000 2.723 47 D HA -0.178 4.461 4.640 -0.002 0.000 0.236 47 D C 1.063 177.362 176.300 -0.001 0.000 1.138 47 D CA 1.761 55.760 54.000 -0.001 0.000 0.676 47 D CB -0.932 39.866 40.800 -0.004 0.000 1.069 47 D HN 1.095 nan 8.370 nan 0.000 0.430 48 G N -0.488 108.312 108.800 -0.001 0.000 2.640 48 G HA2 -0.409 3.550 3.960 -0.002 0.000 0.226 48 G HA3 -0.409 3.550 3.960 -0.002 0.000 0.226 48 G C 0.271 175.170 174.900 -0.002 0.000 1.222 48 G CA 0.328 45.430 45.100 0.002 0.000 0.729 48 G HN 0.623 nan 8.290 nan 0.000 0.516 49 E N 1.806 122.004 120.200 -0.003 0.000 2.414 49 E HA 0.418 4.766 4.350 -0.002 0.000 0.263 49 E C -0.346 176.252 176.600 -0.003 0.000 1.000 49 E CA 0.387 56.790 56.400 0.004 0.000 0.914 49 E CB 0.281 29.993 29.700 0.021 0.000 0.948 49 E HN 0.205 nan 8.360 nan 0.000 0.444 50 T N 4.428 118.982 114.554 0.000 0.000 2.744 50 T HA 0.339 4.688 4.350 -0.002 0.000 0.291 50 T C -0.278 174.424 174.700 0.002 0.000 0.957 50 T CA -0.680 61.416 62.100 -0.006 0.000 1.002 50 T CB -0.062 68.802 68.868 -0.007 0.000 0.919 50 T HN 0.595 nan 8.240 nan 0.000 0.468 51 C N 3.163 122.470 119.300 0.011 0.000 3.161 51 C HA 0.922 5.381 4.460 -0.002 0.000 0.330 51 C C -0.993 174.001 174.990 0.008 0.000 1.396 51 C CA -1.267 57.766 59.018 0.025 0.000 1.536 51 C CB 0.386 28.240 27.740 0.190 0.000 1.978 51 C HN 0.705 nan 8.230 nan 0.000 0.454 52 L N 1.216 122.432 121.223 -0.012 0.000 2.325 52 L HA 0.737 5.076 4.340 -0.002 0.000 0.281 52 L C -1.049 175.838 176.870 0.029 0.000 1.004 52 L CA -0.498 54.337 54.840 -0.009 0.000 0.823 52 L CB 1.137 43.173 42.059 -0.037 0.000 1.236 52 L HN 0.723 nan 8.230 nan 0.000 0.415 53 L N 4.845 126.089 121.223 0.035 0.000 2.276 53 L HA 0.440 4.778 4.340 -0.002 0.000 0.286 53 L C -0.221 176.662 176.870 0.022 0.000 1.061 53 L CA 0.184 55.053 54.840 0.048 0.000 0.807 53 L CB 1.056 43.115 42.059 0.001 0.000 1.177 53 L HN 0.541 nan 8.230 nan 0.000 0.429 54 D N 4.291 124.713 120.400 0.036 0.000 2.461 54 D HA 0.255 4.893 4.640 -0.002 0.000 0.240 54 D C -0.860 175.455 176.300 0.026 0.000 1.094 54 D CA -0.422 53.599 54.000 0.035 0.000 0.868 54 D CB 0.832 41.643 40.800 0.018 0.000 1.062 54 D HN 0.136 nan 8.370 nan 0.000 0.530 55 I N 3.840 124.428 120.570 0.030 0.000 2.325 55 I HA 0.148 4.316 4.170 -0.002 0.000 0.291 55 I C -0.100 176.026 176.117 0.015 0.000 1.019 55 I CA -0.558 60.758 61.300 0.026 0.000 1.302 55 I CB 1.277 39.271 38.000 -0.009 0.000 1.401 55 I HN 0.279 nan 8.210 nan 0.000 0.485 56 L N 6.656 127.871 121.223 -0.014 0.000 2.315 56 L HA 0.319 4.657 4.340 -0.002 0.000 0.278 56 L C -0.205 176.632 176.870 -0.054 0.000 1.088 56 L CA -0.144 54.654 54.840 -0.070 0.000 0.899 56 L CB -0.049 41.967 42.059 -0.072 0.000 1.277 56 L HN 0.450 nan 8.230 nan 0.000 0.431 57 D N 0.642 121.012 120.400 -0.051 0.000 2.256 57 D HA 0.450 5.088 4.640 -0.002 0.000 0.240 57 D C 0.558 176.795 176.300 -0.104 0.000 1.062 57 D CA -0.321 53.662 54.000 -0.028 0.000 0.832 57 D CB 1.326 42.152 40.800 0.043 0.000 1.135 57 D HN 0.465 nan 8.370 nan 0.000 0.484 58 T N 0.953 115.428 114.554 -0.131 0.000 3.252 58 T HA 0.529 4.878 4.350 -0.002 0.000 0.286 58 T C 0.743 175.417 174.700 -0.043 0.000 1.013 58 T CA -0.362 61.627 62.100 -0.185 0.000 0.914 58 T CB 0.142 68.772 68.868 -0.397 0.000 1.131 58 T HN 0.471 nan 8.240 nan 0.000 0.529 59 A N 0.690 123.510 122.820 -0.000 0.000 2.609 59 A HA 0.465 4.784 4.320 -0.002 0.000 0.232 59 A C 1.800 179.417 177.584 0.056 0.000 1.041 59 A CA 0.753 52.813 52.037 0.037 0.000 0.753 59 A CB -0.974 18.053 19.000 0.045 0.000 0.966 59 A HN 1.595 nan 8.150 nan 0.000 0.510 60 G N 0.656 109.500 108.800 0.074 0.000 2.268 60 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.240 60 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.240 60 G C 0.632 175.611 174.900 0.132 0.000 1.010 60 G CA 0.707 45.861 45.100 0.089 0.000 0.618 60 G HN 0.884 nan 8.290 nan 0.000 0.516 61 Q N 0.204 120.101 119.800 0.160 0.000 2.222 61 Q HA 0.328 4.666 4.340 -0.002 0.000 0.206 61 Q C 1.668 177.837 176.000 0.282 0.000 0.877 61 Q CA 0.313 56.291 55.803 0.291 0.000 0.958 61 Q CB 0.244 29.151 28.738 0.281 0.000 1.075 61 Q HN 0.607 nan 8.270 nan 0.000 0.483 62 E N 1.362 121.671 120.200 0.181 0.000 2.097 62 E HA -0.226 4.123 4.350 -0.002 0.000 0.196 62 E C 1.549 178.236 176.600 0.145 0.000 1.000 62 E CA 1.124 57.624 56.400 0.168 0.000 0.804 62 E CB 0.080 29.860 29.700 0.134 0.000 0.740 62 E HN 0.263 nan 8.360 nan 0.000 0.454 63 E N -0.219 120.026 120.200 0.076 0.000 2.209 63 E HA -0.159 4.189 4.350 -0.002 0.000 0.196 63 E C 0.254 176.823 176.600 -0.052 0.000 0.993 63 E CA 0.719 57.102 56.400 -0.028 0.000 0.819 63 E CB -0.214 29.404 29.700 -0.136 0.000 0.745 63 E HN 0.445 nan 8.360 nan 0.000 0.477 64 Y N 1.671 122.021 120.300 0.083 0.000 2.851 64 Y HA -0.017 4.531 4.550 -0.003 0.000 0.369 64 Y C 1.710 177.655 175.900 0.074 0.000 1.226 64 Y CA -0.019 58.126 58.100 0.074 0.000 1.949 64 Y CB -0.534 37.987 38.460 0.101 0.000 2.059 64 Y HN -0.023 nan 8.280 nan 0.000 0.420 65 S N -0.660 115.130 115.700 0.150 0.000 2.442 65 S HA -0.216 4.253 4.470 -0.002 0.000 0.236 65 S C 2.007 176.656 174.600 0.082 0.000 1.007 65 S CA 0.846 59.111 58.200 0.109 0.000 0.965 65 S CB -0.086 63.144 63.200 0.050 0.000 0.773 65 S HN 0.529 nan 8.310 nan 0.000 0.504 66 A N 0.755 123.622 122.820 0.079 0.000 2.218 66 A HA 0.466 4.784 4.320 -0.002 0.000 0.209 66 A C 1.934 179.522 177.584 0.006 0.000 1.168 66 A CA 0.179 52.238 52.037 0.036 0.000 0.804 66 A CB -0.492 18.526 19.000 0.030 0.000 0.834 66 A HN 0.570 nan 8.150 nan 0.000 0.482 67 M N -1.548 118.059 119.600 0.011 0.000 2.495 67 M HA 0.122 4.601 4.480 -0.002 0.000 0.237 67 M C 1.895 178.101 176.300 -0.155 0.000 1.131 67 M CA 0.170 55.375 55.300 -0.158 0.000 1.032 67 M CB 0.080 32.519 32.600 -0.269 0.000 1.513 67 M HN 0.363 nan 8.290 nan 0.000 0.488 68 R N 1.343 121.870 120.500 0.045 0.000 2.083 68 R HA -0.154 4.184 4.340 -0.002 0.000 0.237 68 R C 1.490 177.853 176.300 0.104 0.000 1.137 68 R CA 1.993 58.181 56.100 0.147 0.000 0.951 68 R CB -0.139 30.247 30.300 0.144 0.000 0.851 68 R HN 0.262 nan 8.270 nan 0.000 0.434 69 D N -0.025 120.395 120.400 0.033 0.000 2.104 69 D HA -0.244 4.394 4.640 -0.002 0.000 0.194 69 D C 1.737 178.057 176.300 0.033 0.000 0.994 69 D CA 1.305 55.321 54.000 0.026 0.000 0.830 69 D CB -0.368 40.430 40.800 -0.004 0.000 0.959 69 D HN 0.416 nan 8.370 nan 0.000 0.452 70 Q N -0.515 119.264 119.800 -0.035 0.000 2.045 70 Q HA -0.223 4.116 4.340 -0.002 0.000 0.206 70 Q C 2.164 178.188 176.000 0.040 0.000 0.991 70 Q CA 1.361 57.129 55.803 -0.059 0.000 0.851 70 Q CB -0.165 28.454 28.738 -0.197 0.000 0.911 70 Q HN 0.288 nan 8.270 nan 0.000 0.418 71 Y N 0.170 120.498 120.300 0.048 0.000 2.165 71 Y HA -0.240 4.308 4.550 -0.003 0.000 0.286 71 Y C 2.300 178.268 175.900 0.113 0.000 1.155 71 Y CA 1.415 59.551 58.100 0.060 0.000 1.164 71 Y CB -0.474 38.024 38.460 0.064 0.000 0.978 71 Y HN 0.214 nan 8.280 nan 0.000 0.513 72 M N -0.971 118.824 119.600 0.325 0.000 2.099 72 M HA -0.187 4.292 4.480 -0.002 0.000 0.262 72 M C 2.338 178.857 176.300 0.366 0.000 1.067 72 M CA 1.507 57.041 55.300 0.389 0.000 1.124 72 M CB -0.443 32.311 32.600 0.255 0.000 1.353 72 M HN 0.033 nan 8.290 nan 0.000 0.410 73 R N 0.532 121.164 120.500 0.220 0.000 2.178 73 R HA -0.211 4.128 4.340 -0.002 0.000 0.257 73 R C 1.900 178.300 176.300 0.166 0.000 1.163 73 R CA 2.386 58.591 56.100 0.174 0.000 0.981 73 R CB -0.496 29.862 30.300 0.096 0.000 0.878 73 R HN 0.554 nan 8.270 nan 0.000 0.454 74 T N -2.671 111.964 114.554 0.134 0.000 3.085 74 T HA 0.128 4.477 4.350 -0.002 0.000 0.263 74 T C 1.017 175.741 174.700 0.040 0.000 1.127 74 T CA 0.281 62.428 62.100 0.078 0.000 1.103 74 T CB 0.009 68.907 68.868 0.051 0.000 0.921 74 T HN 0.327 nan 8.240 nan 0.000 0.510 75 G N 0.734 109.551 108.800 0.028 0.000 2.491 75 G HA2 0.310 4.269 3.960 -0.002 0.000 0.242 75 G HA3 0.310 4.269 3.960 -0.002 0.000 0.242 75 G C 0.245 175.020 174.900 -0.209 0.000 1.266 75 G CA -0.521 44.428 45.100 -0.250 0.000 0.844 75 G HN 0.457 nan 8.290 nan 0.000 0.571 76 E N 0.549 120.620 120.200 -0.215 0.000 2.389 76 E HA 0.211 4.560 4.350 -0.002 0.000 0.199 76 E C 1.134 177.693 176.600 -0.067 0.000 0.978 76 E CA 0.322 56.700 56.400 -0.037 0.000 0.912 76 E CB 0.877 30.613 29.700 0.060 0.000 0.907 76 E HN 0.549 nan 8.360 nan 0.000 0.494 77 G N 0.416 109.019 108.800 -0.328 0.000 2.696 77 G HA2 0.556 4.515 3.960 -0.002 0.000 0.295 77 G HA3 0.556 4.515 3.960 -0.002 0.000 0.295 77 G C -1.577 173.003 174.900 -0.534 0.000 1.398 77 G CA -0.664 44.313 45.100 -0.206 0.000 0.920 77 G HN -0.047 nan 8.290 nan 0.000 0.492 78 F N -0.079 119.890 119.950 0.032 0.000 2.547 78 F HA 0.534 5.060 4.527 -0.002 0.000 0.316 78 F C -0.426 175.364 175.800 -0.018 0.000 1.121 78 F CA -0.879 57.130 58.000 0.015 0.000 0.911 78 F CB 2.523 41.530 39.000 0.011 0.000 1.179 78 F HN 0.216 nan 8.300 nan 0.000 0.443 79 L N 3.427 124.711 121.223 0.101 0.000 2.255 79 L HA 0.410 4.748 4.340 -0.002 0.000 0.289 79 L C -0.792 176.090 176.870 0.020 0.000 1.046 79 L CA -0.246 54.586 54.840 -0.014 0.000 0.816 79 L CB 0.668 42.623 42.059 -0.174 0.000 1.197 79 L HN 0.710 nan 8.230 nan 0.000 0.427 80 C N 4.910 124.236 119.300 0.044 0.000 2.158 80 C HA 0.442 4.901 4.460 -0.002 0.000 0.350 80 C C 0.595 175.631 174.990 0.077 0.000 1.064 80 C CA -1.060 57.976 59.018 0.030 0.000 1.507 80 C CB -0.706 27.075 27.740 0.069 0.000 1.934 80 C HN 0.483 nan 8.230 nan 0.000 0.479 81 V N 4.199 124.116 119.914 0.004 0.000 2.785 81 V HA 0.686 4.805 4.120 -0.002 0.000 0.300 81 V C -0.084 176.108 176.094 0.163 0.000 1.062 81 V CA -0.213 62.102 62.300 0.025 0.000 1.029 81 V CB 1.126 32.916 31.823 -0.056 0.000 1.024 81 V HN 0.753 nan 8.190 nan 0.000 0.477 82 F N 0.556 120.549 119.950 0.071 0.000 2.693 82 F HA 0.867 5.393 4.527 -0.001 0.000 0.309 82 F C -0.460 175.412 175.800 0.119 0.000 1.129 82 F CA -1.310 56.763 58.000 0.121 0.000 0.948 82 F CB 1.031 40.165 39.000 0.223 0.000 1.315 82 F HN 0.641 nan 8.300 nan 0.000 0.447 83 A N 2.486 125.470 122.820 0.272 0.000 2.309 83 A HA 0.598 4.917 4.320 -0.002 0.000 0.298 83 A C 1.036 178.754 177.584 0.223 0.000 1.165 83 A CA -0.429 51.669 52.037 0.103 0.000 0.821 83 A CB 0.219 19.287 19.000 0.114 0.000 1.102 83 A HN 1.188 nan 8.150 nan 0.000 0.500 84 I N 0.068 120.666 120.570 0.048 0.000 2.756 84 I HA -0.102 4.066 4.170 -0.002 0.000 0.262 84 I C 1.038 177.221 176.117 0.109 0.000 1.225 84 I CA 1.587 62.964 61.300 0.128 0.000 1.472 84 I CB -0.464 37.555 38.000 0.032 0.000 1.094 84 I HN 0.629 nan 8.210 nan 0.000 0.454 85 N N 0.572 119.324 118.700 0.087 0.000 2.251 85 N HA 0.020 4.758 4.740 -0.002 0.000 0.217 85 N C -0.121 175.440 175.510 0.086 0.000 1.124 85 N CA -0.156 52.933 53.050 0.065 0.000 0.843 85 N CB -0.300 38.212 38.487 0.042 0.000 1.024 85 N HN 0.306 nan 8.380 nan 0.000 0.501 86 N N 0.232 119.015 118.700 0.138 0.000 2.716 86 N HA 0.152 4.890 4.740 -0.002 0.000 0.253 86 N C -0.177 175.441 175.510 0.180 0.000 1.170 86 N CA -0.028 53.111 53.050 0.147 0.000 0.807 86 N CB 0.973 39.557 38.487 0.163 0.000 1.183 86 N HN -0.070 nan 8.380 nan 0.000 0.524 87 T N 1.367 115.995 114.554 0.123 0.000 2.778 87 T HA -0.122 4.226 4.350 -0.002 0.000 0.269 87 T C 1.721 176.523 174.700 0.170 0.000 1.050 87 T CA 1.057 63.234 62.100 0.129 0.000 1.137 87 T CB 0.203 69.115 68.868 0.073 0.000 0.860 87 T HN 0.319 nan 8.240 nan 0.000 0.468 88 K N 1.510 121.991 120.400 0.135 0.000 1.985 88 K HA -0.087 4.232 4.320 -0.002 0.000 0.210 88 K C 2.731 179.419 176.600 0.147 0.000 1.047 88 K CA 1.864 58.222 56.287 0.118 0.000 0.932 88 K CB -0.863 31.695 32.500 0.096 0.000 0.716 88 K HN 0.517 nan 8.250 nan 0.000 0.439 89 S N 0.193 116.009 115.700 0.193 0.000 2.402 89 S HA -0.183 4.286 4.470 -0.002 0.000 0.233 89 S C 2.046 176.786 174.600 0.233 0.000 1.030 89 S CA 1.221 59.567 58.200 0.244 0.000 1.003 89 S CB -0.670 62.705 63.200 0.290 0.000 0.813 89 S HN 0.333 nan 8.310 nan 0.000 0.477 90 F N 2.614 122.555 119.950 -0.013 0.000 2.163 90 F HA 0.138 4.663 4.527 -0.003 0.000 0.297 90 F C 2.251 177.946 175.800 -0.175 0.000 1.094 90 F CA 1.371 59.160 58.000 -0.351 0.000 1.290 90 F CB -0.369 38.338 39.000 -0.489 0.000 1.017 90 F HN 0.209 nan 8.300 nan 0.000 0.483 91 E N -0.380 119.779 120.200 -0.068 0.000 2.418 91 E HA -0.157 4.191 4.350 -0.002 0.000 0.197 91 E C 1.341 177.906 176.600 -0.060 0.000 1.026 91 E CA 0.829 57.166 56.400 -0.105 0.000 0.862 91 E CB -0.149 29.560 29.700 0.016 0.000 0.799 91 E HN 0.435 nan 8.360 nan 0.000 0.518 92 D N 0.687 121.092 120.400 0.008 0.000 2.234 92 D HA -0.077 4.562 4.640 -0.002 0.000 0.205 92 D C 1.878 178.256 176.300 0.130 0.000 0.962 92 D CA 0.331 54.370 54.000 0.065 0.000 0.855 92 D CB 0.074 40.994 40.800 0.199 0.000 0.951 92 D HN 0.094 nan 8.370 nan 0.000 0.500 93 I N 1.222 121.852 120.570 0.099 0.000 2.113 93 I HA -0.332 3.837 4.170 -0.002 0.000 0.242 93 I C 2.357 178.527 176.117 0.090 0.000 1.057 93 I CA 1.477 62.850 61.300 0.121 0.000 1.314 93 I CB -1.351 36.601 38.000 -0.080 0.000 1.022 93 I HN 0.170 nan 8.210 nan 0.000 0.408 94 H N 1.009 120.052 119.070 -0.046 0.000 2.321 94 H HA -0.263 4.292 4.556 -0.002 0.000 0.295 94 H C 2.174 177.447 175.328 -0.092 0.000 1.102 94 H CA 2.563 58.591 56.048 -0.033 0.000 1.266 94 H CB -0.162 29.599 29.762 -0.003 0.000 1.363 94 H HN 0.246 nan 8.280 nan 0.000 0.492 95 Q N -0.834 118.806 119.800 -0.265 0.000 2.172 95 Q HA -0.069 4.269 4.340 -0.002 0.000 0.200 95 Q C 1.829 177.643 176.000 -0.310 0.000 0.964 95 Q CA 1.328 56.904 55.803 -0.378 0.000 0.855 95 Q CB -0.482 28.064 28.738 -0.320 0.000 0.918 95 Q HN 0.583 nan 8.270 nan 0.000 0.444 96 Y N 0.021 120.221 120.300 -0.167 0.000 2.181 96 Y HA -0.146 4.403 4.550 -0.002 0.000 0.288 96 Y C 2.415 178.184 175.900 -0.219 0.000 1.146 96 Y CA 1.740 59.753 58.100 -0.144 0.000 1.164 96 Y CB -0.231 38.181 38.460 -0.079 0.000 0.982 96 Y HN 0.119 nan 8.280 nan 0.000 0.515 97 R N 0.396 120.830 120.500 -0.110 0.000 2.081 97 R HA -0.156 4.183 4.340 -0.002 0.000 0.235 97 R C 1.859 177.995 176.300 -0.274 0.000 1.131 97 R CA 1.588 57.535 56.100 -0.255 0.000 0.960 97 R CB -0.010 30.018 30.300 -0.452 0.000 0.856 97 R HN 0.223 nan 8.270 nan 0.000 0.436 98 E N 0.514 120.530 120.200 -0.307 0.000 2.106 98 E HA -0.234 4.115 4.350 -0.002 0.000 0.192 98 E C 1.812 178.289 176.600 -0.204 0.000 0.984 98 E CA 1.060 57.297 56.400 -0.271 0.000 0.806 98 E CB -0.149 29.343 29.700 -0.347 0.000 0.750 98 E HN 0.519 nan 8.360 nan 0.000 0.458 99 Q N 0.367 120.051 119.800 -0.194 0.000 2.119 99 Q HA -0.075 4.263 4.340 -0.002 0.000 0.201 99 Q C 2.237 178.139 176.000 -0.164 0.000 0.972 99 Q CA 0.875 56.589 55.803 -0.149 0.000 0.847 99 Q CB 0.003 28.670 28.738 -0.118 0.000 0.903 99 Q HN 0.242 nan 8.270 nan 0.000 0.433 100 I N 0.299 120.725 120.570 -0.240 0.000 2.252 100 I HA -0.257 3.911 4.170 -0.002 0.000 0.245 100 I C 2.361 178.316 176.117 -0.270 0.000 1.102 100 I CA 1.088 62.151 61.300 -0.396 0.000 1.385 100 I CB -0.181 37.415 38.000 -0.672 0.000 1.064 100 I HN 0.147 nan 8.210 nan 0.000 0.414 101 K N 0.557 120.833 120.400 -0.207 0.000 2.097 101 K HA -0.214 4.104 4.320 -0.002 0.000 0.206 101 K C 2.302 178.848 176.600 -0.090 0.000 1.049 101 K CA 1.312 57.519 56.287 -0.132 0.000 0.933 101 K CB -0.064 32.361 32.500 -0.124 0.000 0.717 101 K HN 0.152 nan 8.250 nan 0.000 0.442 102 R N 0.442 120.883 120.500 -0.098 0.000 2.057 102 R HA -0.111 4.227 4.340 -0.002 0.000 0.229 102 R C 2.209 178.481 176.300 -0.047 0.000 1.136 102 R CA 1.675 57.735 56.100 -0.066 0.000 0.952 102 R CB -0.285 29.972 30.300 -0.071 0.000 0.848 102 R HN 0.187 nan 8.270 nan 0.000 0.430 103 V N -0.271 119.610 119.914 -0.054 0.000 2.490 103 V HA -0.119 4.000 4.120 -0.002 0.000 0.250 103 V C 1.508 177.606 176.094 0.007 0.000 1.061 103 V CA 1.581 63.869 62.300 -0.020 0.000 1.064 103 V CB -0.420 31.397 31.823 -0.010 0.000 0.670 103 V HN 0.177 nan 8.190 nan 0.000 0.461 104 K N 0.246 120.645 120.400 -0.000 0.000 2.459 104 K HA 0.057 4.375 4.320 -0.002 0.000 0.193 104 K C 0.808 177.431 176.600 0.037 0.000 1.030 104 K CA 0.781 57.097 56.287 0.049 0.000 1.026 104 K CB -0.815 31.730 32.500 0.075 0.000 0.809 104 K HN 0.764 nan 8.250 nan 0.000 0.504 105 D N 1.098 121.504 120.400 0.010 0.000 2.803 105 D HA -0.175 4.464 4.640 -0.002 0.000 0.233 105 D C -1.027 175.287 176.300 0.023 0.000 1.182 105 D CA 0.780 54.786 54.000 0.010 0.000 0.726 105 D CB -0.895 39.914 40.800 0.015 0.000 0.987 105 D HN 0.147 nan 8.370 nan 0.000 0.412 106 S N 0.315 116.025 115.700 0.017 0.000 2.578 106 S HA 0.441 4.910 4.470 -0.002 0.000 0.272 106 S C -0.290 174.315 174.600 0.008 0.000 1.145 106 S CA -0.075 58.144 58.200 0.032 0.000 0.835 106 S CB 1.672 64.915 63.200 0.072 0.000 1.104 106 S HN 0.080 nan 8.310 nan 0.000 0.458 107 D N 0.658 121.065 120.400 0.012 0.000 2.417 107 D HA 0.261 4.900 4.640 -0.002 0.000 0.207 107 D C -0.304 175.985 176.300 -0.018 0.000 1.075 107 D CA 0.179 54.176 54.000 -0.006 0.000 0.851 107 D CB 0.380 41.181 40.800 0.003 0.000 0.976 107 D HN 0.421 nan 8.370 nan 0.000 0.505 108 D N 0.383 120.774 120.400 -0.015 0.000 2.551 108 D HA 0.182 4.821 4.640 -0.002 0.000 0.294 108 D C -1.136 175.077 176.300 -0.144 0.000 1.201 108 D CA -0.351 53.594 54.000 -0.092 0.000 0.941 108 D CB 0.657 41.399 40.800 -0.096 0.000 0.995 108 D HN -0.194 nan 8.370 nan 0.000 0.502 109 V N 3.020 122.896 119.914 -0.063 0.000 2.383 109 V HA 0.403 4.522 4.120 -0.002 0.000 0.275 109 V C -1.930 174.179 176.094 0.026 0.000 1.036 109 V CA -1.864 60.453 62.300 0.027 0.000 0.889 109 V CB 1.258 33.113 31.823 0.053 0.000 0.985 109 V HN 0.323 nan 8.190 nan 0.000 0.459 110 P HA 0.231 nan 4.420 nan 0.000 0.261 110 P C -0.403 176.982 177.300 0.141 0.000 1.203 110 P CA 0.366 63.508 63.100 0.070 0.000 0.767 110 P CB 0.110 31.880 31.700 0.116 0.000 0.785 111 M N 1.033 120.692 119.600 0.098 0.000 2.644 111 M HA 0.704 5.183 4.480 -0.002 0.000 0.273 111 M C -1.793 174.559 176.300 0.087 0.000 1.253 111 M CA -1.122 54.252 55.300 0.123 0.000 0.852 111 M CB 1.960 34.644 32.600 0.141 0.000 1.708 111 M HN -0.163 nan 8.290 nan 0.000 0.471 112 V N 1.881 121.844 119.914 0.082 0.000 2.789 112 V HA 0.590 4.708 4.120 -0.002 0.000 0.311 112 V C -1.217 174.945 176.094 0.112 0.000 1.073 112 V CA -0.765 61.580 62.300 0.075 0.000 0.921 112 V CB 2.087 33.914 31.823 0.006 0.000 1.009 112 V HN 0.792 nan 8.190 nan 0.000 0.426 113 L N 5.208 126.551 121.223 0.200 0.000 2.275 113 L HA 0.686 5.025 4.340 -0.002 0.000 0.288 113 L C -0.516 176.528 176.870 0.290 0.000 1.046 113 L CA 0.137 55.171 54.840 0.323 0.000 0.805 113 L CB 1.429 43.776 42.059 0.480 0.000 1.193 113 L HN 0.462 nan 8.230 nan 0.000 0.426 114 V N 4.787 124.820 119.914 0.197 0.000 2.407 114 V HA 0.612 4.731 4.120 -0.002 0.000 0.291 114 V C 0.506 176.470 176.094 -0.216 0.000 1.018 114 V CA -0.529 61.747 62.300 -0.040 0.000 0.842 114 V CB 1.393 33.123 31.823 -0.156 0.000 0.996 114 V HN 0.904 nan 8.190 nan 0.000 0.426 115 G N 2.875 111.478 108.800 -0.329 0.000 2.356 115 G HA2 0.435 4.393 3.960 -0.002 0.000 0.312 115 G HA3 0.435 4.393 3.960 -0.002 0.000 0.312 115 G C -0.477 174.138 174.900 -0.476 0.000 1.096 115 G CA -0.347 44.262 45.100 -0.819 0.000 0.950 115 G HN 0.634 nan 8.290 nan 0.000 0.428 116 N N 1.264 119.692 118.700 -0.453 0.000 2.443 116 N HA 0.313 5.052 4.740 -0.002 0.000 0.295 116 N C -0.408 175.006 175.510 -0.160 0.000 1.076 116 N CA -0.640 52.269 53.050 -0.236 0.000 0.919 116 N CB 1.482 39.866 38.487 -0.171 0.000 1.176 116 N HN 0.329 nan 8.380 nan 0.000 0.487 117 K N 3.482 123.819 120.400 -0.105 0.000 2.292 117 K HA 0.297 4.616 4.320 -0.002 0.000 0.270 117 K C 0.032 176.607 176.600 -0.041 0.000 1.062 117 K CA -0.631 55.620 56.287 -0.061 0.000 0.916 117 K CB 0.055 32.525 32.500 -0.052 0.000 1.166 117 K HN 0.712 nan 8.250 nan 0.000 0.458 118 C N 2.739 122.024 119.300 -0.024 0.000 2.543 118 C HA -0.013 4.445 4.460 -0.002 0.000 0.281 118 C C 1.234 176.221 174.990 -0.004 0.000 1.276 118 C CA 0.273 59.285 59.018 -0.010 0.000 1.700 118 C CB -0.618 27.124 27.740 0.004 0.000 2.093 118 C HN 0.904 nan 8.230 nan 0.000 0.488 119 D N -0.575 119.825 120.400 0.000 0.000 2.808 119 D HA 0.176 4.814 4.640 -0.002 0.000 0.249 119 D C 0.118 176.418 176.300 0.001 0.000 1.151 119 D CA -0.321 53.680 54.000 0.003 0.000 1.089 119 D CB 0.452 41.258 40.800 0.009 0.000 1.295 119 D HN -0.030 nan 8.370 nan 0.000 0.631 120 L N 0.124 121.349 121.223 0.003 0.000 2.700 120 L HA 0.352 4.691 4.340 -0.002 0.000 0.234 120 L C 1.109 177.982 176.870 0.005 0.000 1.156 120 L CA -0.101 54.740 54.840 0.002 0.000 0.946 120 L CB -1.142 40.918 42.059 0.002 0.000 1.216 120 L HN 0.444 nan 8.230 nan 0.000 0.493 121 A N 0.551 123.376 122.820 0.008 0.000 2.364 121 A HA 0.470 4.788 4.320 -0.002 0.000 0.258 121 A C 0.762 178.352 177.584 0.009 0.000 1.131 121 A CA 0.292 52.336 52.037 0.011 0.000 0.800 121 A CB 0.181 19.191 19.000 0.016 0.000 1.086 121 A HN 0.325 nan 8.150 nan 0.000 0.508 122 A N 0.351 123.177 122.820 0.010 0.000 2.396 122 A HA 0.451 4.770 4.320 -0.002 0.000 0.279 122 A C 0.814 178.404 177.584 0.010 0.000 1.165 122 A CA -0.300 51.741 52.037 0.008 0.000 0.824 122 A CB -0.283 18.721 19.000 0.007 0.000 1.100 122 A HN 0.865 nan 8.150 nan 0.000 0.516 123 R N 2.077 122.581 120.500 0.007 0.000 2.638 123 R HA 0.078 4.417 4.340 -0.002 0.000 0.268 123 R C 0.751 177.053 176.300 0.002 0.000 1.006 123 R CA 1.357 57.462 56.100 0.008 0.000 1.088 123 R CB 0.329 30.631 30.300 0.004 0.000 0.950 123 R HN 0.802 nan 8.270 nan 0.000 0.419 124 T N -0.278 114.277 114.554 0.002 0.000 3.058 124 T HA 0.198 4.546 4.350 -0.002 0.000 0.278 124 T C -0.226 174.436 174.700 -0.063 0.000 0.974 124 T CA -0.339 61.751 62.100 -0.017 0.000 0.893 124 T CB 0.562 69.432 68.868 0.003 0.000 1.138 124 T HN 0.203 nan 8.240 nan 0.000 0.529 125 V N 2.750 122.617 119.914 -0.078 0.000 2.407 125 V HA 0.526 4.645 4.120 -0.002 0.000 0.291 125 V C -0.717 175.297 176.094 -0.134 0.000 1.018 125 V CA -0.970 61.201 62.300 -0.215 0.000 0.842 125 V CB 1.704 33.326 31.823 -0.335 0.000 0.996 125 V HN 0.294 nan 8.190 nan 0.000 0.426 126 E N 2.235 122.344 120.200 -0.151 0.000 2.301 126 E HA 0.217 4.566 4.350 -0.002 0.000 0.275 126 E C 1.317 177.865 176.600 -0.087 0.000 1.030 126 E CA 0.107 56.458 56.400 -0.082 0.000 0.852 126 E CB 1.705 31.364 29.700 -0.069 0.000 1.060 126 E HN 0.778 nan 8.360 nan 0.000 0.401 127 S N 2.853 118.551 115.700 -0.003 0.000 2.402 127 S HA -0.278 4.191 4.470 -0.002 0.000 0.233 127 S C 1.766 176.327 174.600 -0.064 0.000 1.030 127 S CA 1.224 59.448 58.200 0.040 0.000 1.003 127 S CB -0.076 63.225 63.200 0.168 0.000 0.813 127 S HN 0.356 nan 8.310 nan 0.000 0.477 128 R N 1.593 122.062 120.500 -0.051 0.000 2.091 128 R HA -0.020 4.319 4.340 -0.002 0.000 0.238 128 R C 2.473 178.710 176.300 -0.104 0.000 1.136 128 R CA 1.932 57.995 56.100 -0.061 0.000 0.959 128 R CB -1.071 29.203 30.300 -0.042 0.000 0.856 128 R HN 0.674 nan 8.270 nan 0.000 0.437 129 Q N -0.854 118.864 119.800 -0.136 0.000 2.061 129 Q HA -0.162 4.176 4.340 -0.002 0.000 0.204 129 Q C 2.026 177.967 176.000 -0.099 0.000 0.984 129 Q CA 2.019 57.739 55.803 -0.139 0.000 0.846 129 Q CB -0.245 28.327 28.738 -0.277 0.000 0.902 129 Q HN 0.480 nan 8.270 nan 0.000 0.421 130 A N 0.759 123.440 122.820 -0.231 0.000 1.855 130 A HA -0.219 4.099 4.320 -0.002 0.000 0.215 130 A C 2.029 179.349 177.584 -0.439 0.000 1.191 130 A CA 1.201 53.050 52.037 -0.314 0.000 0.613 130 A CB -0.505 18.052 19.000 -0.738 0.000 0.829 130 A HN 0.294 nan 8.150 nan 0.000 0.442 131 Q N 0.143 119.689 119.800 -0.423 0.000 2.096 131 Q HA -0.234 4.105 4.340 -0.002 0.000 0.208 131 Q C 1.601 177.540 176.000 -0.101 0.000 0.993 131 Q CA 1.910 57.612 55.803 -0.168 0.000 0.862 131 Q CB -0.587 28.129 28.738 -0.037 0.000 0.915 131 Q HN 0.648 nan 8.270 nan 0.000 0.416 132 D N 0.489 120.826 120.400 -0.104 0.000 2.117 132 D HA -0.125 4.513 4.640 -0.002 0.000 0.197 132 D C 2.061 178.269 176.300 -0.154 0.000 0.987 132 D CA 0.548 54.489 54.000 -0.098 0.000 0.829 132 D CB -0.210 40.540 40.800 -0.083 0.000 0.961 132 D HN 0.110 nan 8.370 nan 0.000 0.460 133 L N 1.134 122.255 121.223 -0.169 0.000 2.027 133 L HA -0.049 4.289 4.340 -0.002 0.000 0.206 133 L C 2.185 178.828 176.870 -0.378 0.000 1.074 133 L CA 1.798 56.441 54.840 -0.328 0.000 0.745 133 L CB -0.822 41.099 42.059 -0.229 0.000 0.898 133 L HN -0.034 nan 8.230 nan 0.000 0.433 134 A N -0.342 122.403 122.820 -0.124 0.000 1.940 134 A HA -0.281 4.038 4.320 -0.002 0.000 0.219 134 A C 2.552 180.148 177.584 0.020 0.000 1.176 134 A CA 2.002 54.067 52.037 0.047 0.000 0.631 134 A CB -0.691 18.395 19.000 0.144 0.000 0.814 134 A HN 0.541 nan 8.150 nan 0.000 0.446 135 R N 0.223 120.700 120.500 -0.038 0.000 2.092 135 R HA -0.114 4.224 4.340 -0.002 0.000 0.231 135 R C 2.430 178.700 176.300 -0.051 0.000 1.119 135 R CA 1.817 57.904 56.100 -0.020 0.000 0.970 135 R CB -0.306 29.979 30.300 -0.026 0.000 0.864 135 R HN 0.639 nan 8.270 nan 0.000 0.440 136 S N -0.620 114.985 115.700 -0.158 0.000 2.419 136 S HA -0.141 4.327 4.470 -0.002 0.000 0.233 136 S C 1.358 175.915 174.600 -0.071 0.000 1.016 136 S CA 0.735 58.830 58.200 -0.175 0.000 0.974 136 S CB -0.313 62.699 63.200 -0.314 0.000 0.786 136 S HN 0.419 nan 8.310 nan 0.000 0.492 137 Y N 1.907 122.209 120.300 0.004 0.000 2.511 137 Y HA 0.407 4.955 4.550 -0.003 0.000 0.279 137 Y C 1.935 177.843 175.900 0.014 0.000 1.157 137 Y CA -0.946 57.161 58.100 0.011 0.000 1.300 137 Y CB -0.779 37.693 38.460 0.020 0.000 1.052 137 Y HN 0.415 nan 8.280 nan 0.000 0.529 138 G N 1.510 110.396 108.800 0.143 0.000 2.225 138 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.264 138 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.264 138 G C 0.044 175.004 174.900 0.100 0.000 1.060 138 G CA 0.501 45.657 45.100 0.093 0.000 0.833 138 G HN 0.503 nan 8.290 nan 0.000 0.498 139 I N -3.875 116.774 120.570 0.132 0.000 3.074 139 I HA 0.832 5.000 4.170 -0.002 0.000 0.310 139 I C -2.645 173.554 176.117 0.137 0.000 1.153 139 I CA -3.424 57.952 61.300 0.127 0.000 0.993 139 I CB 1.873 39.964 38.000 0.152 0.000 1.237 139 I HN -0.120 nan 8.210 nan 0.000 0.443 140 P HA 0.155 nan 4.420 nan 0.000 0.271 140 P C -1.736 175.683 177.300 0.198 0.000 1.218 140 P CA 0.287 63.461 63.100 0.123 0.000 0.780 140 P CB 0.173 31.913 31.700 0.067 0.000 0.901 141 Y N 3.207 123.543 120.300 0.060 0.000 2.350 141 Y HA 0.628 5.177 4.550 -0.002 0.000 0.338 141 Y C -1.112 174.811 175.900 0.039 0.000 0.961 141 Y CA -1.044 57.102 58.100 0.076 0.000 1.100 141 Y CB 0.851 39.370 38.460 0.098 0.000 1.179 141 Y HN 0.207 nan 8.280 nan 0.000 0.454 142 I N 5.645 125.774 120.570 -0.736 0.000 2.499 142 I HA 0.328 4.497 4.170 -0.002 0.000 0.288 142 I C -0.748 174.918 176.117 -0.751 0.000 1.048 142 I CA -0.826 60.095 61.300 -0.632 0.000 1.062 142 I CB 2.245 40.060 38.000 -0.308 0.000 1.238 142 I HN 0.552 nan 8.210 nan 0.000 0.426 143 E N 3.721 123.565 120.200 -0.594 0.000 2.231 143 E HA 0.581 4.930 4.350 -0.002 0.000 0.277 143 E C -0.719 175.733 176.600 -0.246 0.000 0.999 143 E CA -0.377 55.795 56.400 -0.379 0.000 0.827 143 E CB 1.966 31.536 29.700 -0.218 0.000 1.101 143 E HN 0.699 nan 8.360 nan 0.000 0.393 144 T N -1.212 113.218 114.554 -0.206 0.000 2.865 144 T HA 0.495 4.844 4.350 -0.002 0.000 0.294 144 T C -0.389 174.241 174.700 -0.117 0.000 1.119 144 T CA -0.892 61.115 62.100 -0.155 0.000 1.007 144 T CB 1.679 70.452 68.868 -0.158 0.000 1.225 144 T HN 0.214 nan 8.240 nan 0.000 0.515 145 S N -0.405 115.241 115.700 -0.091 0.000 2.440 145 S HA 0.522 4.991 4.470 -0.002 0.000 0.142 145 S C 1.360 175.926 174.600 -0.055 0.000 1.578 145 S CA -0.014 58.146 58.200 -0.067 0.000 1.260 145 S CB -0.532 62.633 63.200 -0.058 0.000 1.407 145 S HN 1.141 nan 8.310 nan 0.000 0.392 146 A N 2.749 125.540 122.820 -0.049 0.000 2.093 146 A HA -0.171 4.147 4.320 -0.002 0.000 0.222 146 A C 1.990 179.557 177.584 -0.028 0.000 1.162 146 A CA 1.985 54.003 52.037 -0.030 0.000 0.655 146 A CB -0.512 18.480 19.000 -0.014 0.000 0.805 146 A HN 0.735 nan 8.150 nan 0.000 0.461 147 K N -0.576 119.807 120.400 -0.028 0.000 2.211 147 K HA -0.115 4.204 4.320 -0.002 0.000 0.203 147 K C 1.418 178.003 176.600 -0.025 0.000 1.050 147 K CA 1.709 57.983 56.287 -0.021 0.000 0.945 147 K CB -0.101 32.389 32.500 -0.017 0.000 0.732 147 K HN 0.621 nan 8.250 nan 0.000 0.451 148 T N -3.173 111.359 114.554 -0.036 0.000 3.091 148 T HA 0.276 4.625 4.350 -0.002 0.000 0.277 148 T C 0.031 174.693 174.700 -0.064 0.000 0.996 148 T CA -0.533 61.542 62.100 -0.041 0.000 0.897 148 T CB 0.067 68.913 68.868 -0.037 0.000 1.109 148 T HN 0.242 nan 8.240 nan 0.000 0.534 149 R N 0.848 121.305 120.500 -0.071 0.000 3.641 149 R HA -0.143 4.196 4.340 -0.002 0.000 0.286 149 R C -0.723 175.518 176.300 -0.099 0.000 1.153 149 R CA 0.607 56.648 56.100 -0.098 0.000 0.775 149 R CB -1.984 28.214 30.300 -0.170 0.000 1.215 149 R HN 0.647 nan 8.270 nan 0.000 0.474 150 Q N -0.316 119.434 119.800 -0.082 0.000 2.278 150 Q HA 0.394 4.733 4.340 -0.002 0.000 0.257 150 Q C 1.196 177.138 176.000 -0.096 0.000 0.928 150 Q CA 0.413 56.165 55.803 -0.086 0.000 0.932 150 Q CB 1.763 30.457 28.738 -0.072 0.000 1.221 150 Q HN 0.390 nan 8.270 nan 0.000 0.434 151 G N 1.344 110.080 108.800 -0.107 0.000 2.179 151 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.260 151 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.260 151 G C 0.780 175.606 174.900 -0.123 0.000 0.977 151 G CA 0.417 45.443 45.100 -0.124 0.000 0.641 151 G HN 0.499 nan 8.290 nan 0.000 0.533 152 V N 0.527 120.386 119.914 -0.090 0.000 2.223 152 V HA -0.182 3.936 4.120 -0.002 0.000 0.244 152 V C 2.541 178.647 176.094 0.021 0.000 1.045 152 V CA 2.879 65.171 62.300 -0.014 0.000 1.000 152 V CB -0.641 31.201 31.823 0.032 0.000 0.635 152 V HN 0.569 nan 8.190 nan 0.000 0.445 153 E N -0.287 119.834 120.200 -0.130 0.000 2.097 153 E HA -0.318 4.031 4.350 -0.002 0.000 0.196 153 E C 2.021 178.360 176.600 -0.435 0.000 1.000 153 E CA 1.683 57.831 56.400 -0.420 0.000 0.804 153 E CB -0.253 29.038 29.700 -0.682 0.000 0.740 153 E HN 0.643 nan 8.360 nan 0.000 0.454 154 D N 0.138 120.378 120.400 -0.266 0.000 2.116 154 D HA -0.174 4.465 4.640 -0.002 0.000 0.193 154 D C 1.827 178.082 176.300 -0.075 0.000 0.998 154 D CA 1.679 55.590 54.000 -0.148 0.000 0.836 154 D CB -0.124 40.600 40.800 -0.127 0.000 0.951 154 D HN 0.171 nan 8.370 nan 0.000 0.449 155 A N -0.853 121.895 122.820 -0.120 0.000 1.902 155 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 155 A C 2.207 179.693 177.584 -0.162 0.000 1.181 155 A CA 1.221 53.143 52.037 -0.191 0.000 0.623 155 A CB -1.048 17.750 19.000 -0.335 0.000 0.818 155 A HN 0.311 nan 8.150 nan 0.000 0.443 156 F N -1.775 118.184 119.950 0.015 0.000 2.128 156 F HA -0.064 4.461 4.527 -0.002 0.000 0.295 156 F C 2.266 178.183 175.800 0.195 0.000 1.100 156 F CA 1.193 59.251 58.000 0.095 0.000 1.260 156 F CB -0.763 38.317 39.000 0.133 0.000 1.009 156 F HN 0.227 nan 8.300 nan 0.000 0.476 157 Y N 0.301 120.680 120.300 0.132 0.000 2.207 157 Y HA -0.204 4.344 4.550 -0.003 0.000 0.287 157 Y C 2.689 178.583 175.900 -0.010 0.000 1.156 157 Y CA 1.268 59.391 58.100 0.039 0.000 1.182 157 Y CB -1.831 36.647 38.460 0.029 0.000 0.979 157 Y HN 0.013 nan 8.280 nan 0.000 0.521 158 T N 0.375 115.021 114.554 0.153 0.000 2.821 158 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 158 T C 2.049 176.762 174.700 0.023 0.000 1.046 158 T CA 1.168 63.302 62.100 0.058 0.000 1.139 158 T CB -0.579 68.300 68.868 0.018 0.000 0.871 158 T HN 0.182 nan 8.240 nan 0.000 0.454 159 L N 1.301 122.537 121.223 0.022 0.000 2.046 159 L HA 0.003 4.341 4.340 -0.002 0.000 0.208 159 L C 2.356 179.193 176.870 -0.056 0.000 1.077 159 L CA 1.465 56.303 54.840 -0.003 0.000 0.747 159 L CB -0.673 41.387 42.059 0.003 0.000 0.896 159 L HN 0.065 nan 8.230 nan 0.000 0.432 160 V N -0.058 119.798 119.914 -0.097 0.000 2.407 160 V HA -0.250 3.868 4.120 -0.002 0.000 0.248 160 V C 2.704 178.632 176.094 -0.277 0.000 1.055 160 V CA 1.897 64.002 62.300 -0.325 0.000 1.049 160 V CB -0.725 30.850 31.823 -0.414 0.000 0.662 160 V HN 0.456 nan 8.190 nan 0.000 0.455 161 R N -0.181 120.242 120.500 -0.130 0.000 2.096 161 R HA -0.134 4.204 4.340 -0.002 0.000 0.235 161 R C 2.313 178.588 176.300 -0.042 0.000 1.127 161 R CA 1.286 57.341 56.100 -0.074 0.000 0.968 161 R CB -0.321 29.967 30.300 -0.020 0.000 0.861 161 R HN 0.526 nan 8.270 nan 0.000 0.440 162 E N 0.860 121.043 120.200 -0.027 0.000 2.085 162 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 162 E C 2.078 178.698 176.600 0.033 0.000 0.994 162 E CA 1.137 57.541 56.400 0.007 0.000 0.801 162 E CB -0.156 29.552 29.700 0.013 0.000 0.743 162 E HN 0.425 nan 8.360 nan 0.000 0.453 163 I N 0.495 121.059 120.570 -0.010 0.000 2.252 163 I HA -0.214 3.954 4.170 -0.002 0.000 0.245 163 I C 2.535 178.691 176.117 0.065 0.000 1.102 163 I CA 0.900 62.227 61.300 0.044 0.000 1.385 163 I CB -0.280 37.694 38.000 -0.042 0.000 1.064 163 I HN -0.026 nan 8.210 nan 0.000 0.414 164 R N 0.518 121.011 120.500 -0.013 0.000 2.152 164 R HA -0.128 4.211 4.340 -0.002 0.000 0.232 164 R C 1.734 178.069 176.300 0.058 0.000 1.117 164 R CA 0.990 57.111 56.100 0.035 0.000 0.981 164 R CB -0.122 30.175 30.300 -0.005 0.000 0.870 164 R HN 0.486 nan 8.270 nan 0.000 0.451 165 Q N -0.783 119.054 119.800 0.063 0.000 2.246 165 Q HA 0.047 4.386 4.340 -0.002 0.000 0.202 165 Q C 0.032 176.113 176.000 0.135 0.000 0.883 165 Q CA -0.121 55.727 55.803 0.076 0.000 0.952 165 Q CB 0.536 29.305 28.738 0.051 0.000 1.078 165 Q HN 0.451 nan 8.270 nan 0.000 0.493 166 H N 0.000 119.087 119.070 0.029 0.000 2.539 166 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 166 H CA 0.000 56.070 56.048 0.036 0.000 1.023 166 H CB 0.000 29.788 29.762 0.044 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496