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 2fe3_1_B DATA FIRST_RESID 3 DATA SEQUENCE AHELKEALET LKETGVRITP QRHAILEYLV NSMAHPTADD IYKALEGKFP DATA SEQUENCE NMSVATVYNN LRVFRESGLV KELTYGDASS RFDFVTSDHY HAICENCGKI DATA SEQUENCE VDFHYPGLDE VEQLAAHVTG FKVSHHRLEI YGVCQECSKK ENH 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.574 177.584 -0.017 0.000 1.274 3 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 3 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 4 H N -0.364 118.701 119.070 -0.009 0.000 2.387 4 H HA -0.061 4.496 4.556 0.002 0.000 0.299 4 H C 1.194 176.528 175.328 0.010 0.000 1.090 4 H CA 2.155 58.205 56.048 0.003 0.000 1.332 4 H CB 0.038 29.806 29.762 0.009 0.000 1.386 4 H HN 0.715 nan 8.280 nan 0.000 0.516 5 E N 0.313 120.072 120.200 -0.735 0.000 2.058 5 E HA -0.155 4.196 4.350 0.002 0.000 0.194 5 E C 2.143 178.642 176.600 -0.168 0.000 0.997 5 E CA 1.143 57.289 56.400 -0.422 0.000 0.801 5 E CB -0.125 29.340 29.700 -0.390 0.000 0.746 5 E HN 0.369 nan 8.360 nan 0.000 0.450 6 L N 1.862 122.949 121.223 -0.227 0.000 1.994 6 L HA -0.196 4.146 4.340 0.002 0.000 0.208 6 L C 1.933 178.743 176.870 -0.100 0.000 1.071 6 L CA 1.889 56.604 54.840 -0.208 0.000 0.745 6 L CB -0.320 41.596 42.059 -0.239 0.000 0.892 6 L HN -0.077 nan 8.230 nan 0.000 0.431 7 K N -0.404 119.968 120.400 -0.048 0.000 2.059 7 K HA -0.247 4.074 4.320 0.002 0.000 0.212 7 K C 1.975 178.584 176.600 0.015 0.000 1.050 7 K CA 2.153 58.443 56.287 0.005 0.000 0.927 7 K CB -0.302 32.219 32.500 0.035 0.000 0.714 7 K HN 0.512 nan 8.250 nan 0.000 0.447 8 E N 0.233 120.445 120.200 0.021 0.000 2.110 8 E HA -0.169 4.182 4.350 0.002 0.000 0.193 8 E C 2.042 178.657 176.600 0.025 0.000 0.988 8 E CA 0.942 57.363 56.400 0.035 0.000 0.804 8 E CB -0.075 29.656 29.700 0.052 0.000 0.745 8 E HN 0.354 nan 8.360 nan 0.000 0.458 9 A N 1.099 123.940 122.820 0.035 0.000 1.898 9 A HA -0.123 4.199 4.320 0.002 0.000 0.216 9 A C 2.166 179.736 177.584 -0.023 0.000 1.181 9 A CA 0.867 52.918 52.037 0.024 0.000 0.620 9 A CB -0.514 18.540 19.000 0.089 0.000 0.819 9 A HN 0.119 nan 8.150 nan 0.000 0.442 10 L N -0.731 120.478 121.223 -0.023 0.000 2.083 10 L HA -0.199 4.142 4.340 0.002 0.000 0.209 10 L C 2.525 179.410 176.870 0.024 0.000 1.083 10 L CA 1.551 56.394 54.840 0.005 0.000 0.752 10 L CB -0.636 41.442 42.059 0.031 0.000 0.899 10 L HN 0.463 nan 8.230 nan 0.000 0.433 11 E N -0.343 119.871 120.200 0.022 0.000 2.077 11 E HA -0.183 4.169 4.350 0.002 0.000 0.193 11 E C 2.117 178.730 176.600 0.023 0.000 0.989 11 E CA 1.788 58.204 56.400 0.026 0.000 0.800 11 E CB -0.119 29.598 29.700 0.027 0.000 0.746 11 E HN 0.428 nan 8.360 nan 0.000 0.452 12 T N 1.602 116.164 114.554 0.015 0.000 2.708 12 T HA -0.142 4.209 4.350 0.002 0.000 0.266 12 T C 1.939 176.655 174.700 0.027 0.000 1.037 12 T CA 0.851 62.958 62.100 0.011 0.000 1.146 12 T CB -0.230 68.634 68.868 -0.007 0.000 0.865 12 T HN 0.088 nan 8.240 nan 0.000 0.435 13 L N 0.429 121.673 121.223 0.034 0.000 2.012 13 L HA -0.161 4.181 4.340 0.002 0.000 0.210 13 L C 2.701 179.604 176.870 0.055 0.000 1.073 13 L CA 1.458 56.337 54.840 0.064 0.000 0.748 13 L CB -0.494 41.614 42.059 0.081 0.000 0.891 13 L HN 0.189 nan 8.230 nan 0.000 0.431 14 K N 0.597 121.024 120.400 0.045 0.000 2.057 14 K HA -0.201 4.120 4.320 0.002 0.000 0.207 14 K C 1.910 178.529 176.600 0.033 0.000 1.049 14 K CA 1.513 57.824 56.287 0.040 0.000 0.931 14 K CB -0.032 32.490 32.500 0.037 0.000 0.714 14 K HN 0.238 nan 8.250 nan 0.000 0.440 15 E N -1.079 119.138 120.200 0.029 0.000 2.208 15 E HA -0.086 4.265 4.350 0.002 0.000 0.193 15 E C 1.056 177.669 176.600 0.022 0.000 0.988 15 E CA 1.472 57.886 56.400 0.023 0.000 0.828 15 E CB 0.147 29.859 29.700 0.019 0.000 0.763 15 E HN 0.526 nan 8.360 nan 0.000 0.478 16 T N -3.512 111.059 114.554 0.028 0.000 3.122 16 T HA 0.302 4.654 4.350 0.002 0.000 0.250 16 T C 1.343 176.061 174.700 0.030 0.000 1.067 16 T CA 0.190 62.306 62.100 0.027 0.000 0.966 16 T CB 0.744 69.631 68.868 0.032 0.000 1.002 16 T HN 0.196 nan 8.240 nan 0.000 0.542 17 G N 0.862 109.681 108.800 0.032 0.000 2.136 17 G HA2 -0.222 3.739 3.960 0.002 0.000 0.242 17 G HA3 -0.222 3.739 3.960 0.002 0.000 0.242 17 G C -0.015 174.906 174.900 0.036 0.000 0.989 17 G CA -0.070 45.048 45.100 0.029 0.000 0.682 17 G HN 0.677 nan 8.290 nan 0.000 0.522 18 V N 1.285 121.229 119.914 0.050 0.000 2.461 18 V HA 0.365 4.486 4.120 0.002 0.000 0.275 18 V C 1.309 177.443 176.094 0.066 0.000 1.047 18 V CA -0.557 61.781 62.300 0.063 0.000 0.955 18 V CB 1.376 33.259 31.823 0.099 0.000 0.988 18 V HN 0.512 nan 8.190 nan 0.000 0.471 19 R N 4.676 125.208 120.500 0.053 0.000 2.570 19 R HA 0.205 4.546 4.340 0.002 0.000 0.277 19 R C -0.296 176.049 176.300 0.076 0.000 1.039 19 R CA -0.194 55.937 56.100 0.052 0.000 1.065 19 R CB 0.273 30.594 30.300 0.035 0.000 0.964 19 R HN 0.691 nan 8.270 nan 0.000 0.428 20 I N 5.816 126.433 120.570 0.078 0.000 2.224 20 I HA 0.042 4.213 4.170 0.002 0.000 0.293 20 I C 0.628 176.802 176.117 0.095 0.000 1.155 20 I CA -0.338 61.025 61.300 0.105 0.000 1.297 20 I CB 0.278 38.340 38.000 0.104 0.000 1.487 20 I HN 0.687 nan 8.210 nan 0.000 0.564 21 T N 1.876 116.484 114.554 0.091 0.000 2.882 21 T HA 0.259 4.610 4.350 0.002 0.000 0.287 21 T C -1.654 173.105 174.700 0.099 0.000 1.014 21 T CA -1.624 60.517 62.100 0.069 0.000 1.049 21 T CB 1.410 70.295 68.868 0.028 0.000 1.001 21 T HN 0.134 nan 8.240 nan 0.000 0.525 22 P HA -0.193 nan 4.420 nan 0.000 0.216 22 P C 1.779 179.150 177.300 0.118 0.000 1.157 22 P CA 1.324 64.544 63.100 0.201 0.000 0.880 22 P CB 0.041 31.940 31.700 0.332 0.000 0.791 23 Q N -0.412 119.257 119.800 -0.218 0.000 2.050 23 Q HA -0.215 4.127 4.340 0.002 0.000 0.202 23 Q C 2.256 178.151 176.000 -0.174 0.000 0.980 23 Q CA 1.630 57.062 55.803 -0.619 0.000 0.840 23 Q CB -0.206 28.155 28.738 -0.628 0.000 0.898 23 Q HN 0.105 nan 8.270 nan 0.000 0.424 24 R N -0.577 119.930 120.500 0.011 0.000 2.091 24 R HA -0.176 4.165 4.340 0.002 0.000 0.238 24 R C 2.601 179.054 176.300 0.254 0.000 1.136 24 R CA 1.526 57.778 56.100 0.253 0.000 0.959 24 R CB -0.571 29.914 30.300 0.309 0.000 0.856 24 R HN 0.459 nan 8.270 nan 0.000 0.437 25 H N 0.563 119.690 119.070 0.094 0.000 2.321 25 H HA -0.068 4.489 4.556 0.002 0.000 0.300 25 H C 1.815 177.181 175.328 0.062 0.000 1.087 25 H CA 1.934 58.017 56.048 0.059 0.000 1.319 25 H CB 0.057 29.860 29.762 0.068 0.000 1.379 25 H HN 0.258 nan 8.280 nan 0.000 0.501 26 A N 1.018 123.997 122.820 0.263 0.000 1.933 26 A HA -0.095 4.226 4.320 0.002 0.000 0.218 26 A C 2.787 180.448 177.584 0.127 0.000 1.175 26 A CA 1.384 53.563 52.037 0.236 0.000 0.628 26 A CB -0.701 18.528 19.000 0.380 0.000 0.814 26 A HN 0.450 nan 8.150 nan 0.000 0.444 27 I N -0.516 120.113 120.570 0.097 0.000 2.202 27 I HA -0.233 3.939 4.170 0.002 0.000 0.242 27 I C 2.366 178.541 176.117 0.097 0.000 1.091 27 I CA 0.986 62.365 61.300 0.131 0.000 1.368 27 I CB -0.343 37.778 38.000 0.202 0.000 1.058 27 I HN 0.276 nan 8.210 nan 0.000 0.410 28 L N 0.456 121.648 121.223 -0.051 0.000 2.046 28 L HA -0.245 4.096 4.340 0.002 0.000 0.208 28 L C 2.640 179.321 176.870 -0.315 0.000 1.077 28 L CA 1.590 56.254 54.840 -0.293 0.000 0.747 28 L CB -0.570 41.214 42.059 -0.458 0.000 0.896 28 L HN 0.324 nan 8.230 nan 0.000 0.432 29 E N -0.467 119.584 120.200 -0.248 0.000 2.077 29 E HA -0.297 4.054 4.350 0.002 0.000 0.193 29 E C 2.211 178.738 176.600 -0.121 0.000 0.989 29 E CA 1.381 57.651 56.400 -0.216 0.000 0.800 29 E CB -0.211 29.413 29.700 -0.127 0.000 0.746 29 E HN 0.431 nan 8.360 nan 0.000 0.452 30 Y N 1.053 121.284 120.300 -0.116 0.000 2.128 30 Y HA -0.221 4.330 4.550 0.002 0.000 0.284 30 Y C 1.956 177.800 175.900 -0.093 0.000 1.154 30 Y CA 1.854 59.911 58.100 -0.070 0.000 1.149 30 Y CB -0.200 38.249 38.460 -0.019 0.000 0.976 30 Y HN 0.043 nan 8.280 nan 0.000 0.505 31 L N -1.353 119.841 121.223 -0.049 0.000 2.046 31 L HA -0.230 4.112 4.340 0.002 0.000 0.208 31 L C 2.344 179.027 176.870 -0.311 0.000 1.077 31 L CA 1.113 55.889 54.840 -0.106 0.000 0.747 31 L CB -0.772 41.298 42.059 0.018 0.000 0.896 31 L HN 0.097 nan 8.230 nan 0.000 0.432 32 V N 0.125 119.709 119.914 -0.549 0.000 2.407 32 V HA -0.277 3.844 4.120 0.002 0.000 0.248 32 V C 1.713 177.606 176.094 -0.335 0.000 1.055 32 V CA 2.099 64.019 62.300 -0.633 0.000 1.049 32 V CB -0.723 30.663 31.823 -0.728 0.000 0.662 32 V HN 0.537 nan 8.190 nan 0.000 0.455 33 N N 0.086 118.603 118.700 -0.305 0.000 2.412 33 N HA -0.002 4.740 4.740 0.002 0.000 0.184 33 N C 0.665 176.018 175.510 -0.261 0.000 1.101 33 N CA 0.319 53.222 53.050 -0.244 0.000 0.881 33 N CB 0.105 38.462 38.487 -0.216 0.000 0.969 33 N HN 0.523 nan 8.380 nan 0.000 0.459 34 S N -0.122 115.390 115.700 -0.313 0.000 2.564 34 S HA 0.160 4.631 4.470 0.002 0.000 0.278 34 S C 1.099 175.615 174.600 -0.140 0.000 1.333 34 S CA -0.484 57.545 58.200 -0.284 0.000 1.048 34 S CB 1.270 64.310 63.200 -0.267 0.000 0.900 34 S HN 0.075 nan 8.310 nan 0.000 0.505 35 M N 2.311 121.838 119.600 -0.122 0.000 2.257 35 M HA 0.177 4.658 4.480 0.002 0.000 0.260 35 M C 1.232 177.458 176.300 -0.122 0.000 1.102 35 M CA 0.929 56.171 55.300 -0.096 0.000 1.169 35 M CB -0.506 32.044 32.600 -0.084 0.000 1.323 35 M HN 0.845 nan 8.290 nan 0.000 0.447 36 A N -0.190 122.558 122.820 -0.119 0.000 2.256 36 A HA 0.377 4.699 4.320 0.002 0.000 0.318 36 A C -0.736 176.797 177.584 -0.085 0.000 1.103 36 A CA -0.669 51.257 52.037 -0.185 0.000 0.860 36 A CB 0.133 19.065 19.000 -0.113 0.000 1.182 36 A HN 0.357 nan 8.150 nan 0.000 0.501 37 H N 1.585 120.686 119.070 0.053 0.000 3.017 37 H HA 0.246 4.803 4.556 0.002 0.000 0.276 37 H C -2.165 173.237 175.328 0.124 0.000 1.062 37 H CA -1.588 54.514 56.048 0.090 0.000 1.486 37 H CB -0.357 29.444 29.762 0.066 0.000 1.507 37 H HN 0.406 nan 8.280 nan 0.000 0.508 38 P HA 0.027 nan 4.420 nan 0.000 0.276 38 P C 0.302 177.807 177.300 0.341 0.000 1.244 38 P CA -0.446 62.837 63.100 0.305 0.000 0.801 38 P CB 0.915 32.867 31.700 0.420 0.000 1.006 39 T N -2.406 112.309 114.554 0.268 0.000 2.816 39 T HA 0.401 4.753 4.350 0.002 0.000 0.282 39 T C 1.526 176.354 174.700 0.213 0.000 0.993 39 T CA -0.054 62.216 62.100 0.282 0.000 0.994 39 T CB 0.368 69.349 68.868 0.187 0.000 1.025 39 T HN 0.385 nan 8.240 nan 0.000 0.529 40 A N 0.729 123.621 122.820 0.120 0.000 1.933 40 A HA -0.079 4.243 4.320 0.002 0.000 0.218 40 A C 2.013 179.526 177.584 -0.119 0.000 1.175 40 A CA 1.700 53.577 52.037 -0.266 0.000 0.628 40 A CB -1.076 17.359 19.000 -0.942 0.000 0.814 40 A HN 0.895 nan 8.150 nan 0.000 0.444 41 D N 0.268 120.672 120.400 0.006 0.000 2.117 41 D HA -0.126 4.515 4.640 0.002 0.000 0.197 41 D C 1.443 177.796 176.300 0.089 0.000 0.987 41 D CA 1.285 55.334 54.000 0.082 0.000 0.829 41 D CB -0.362 40.499 40.800 0.101 0.000 0.961 41 D HN 0.398 nan 8.370 nan 0.000 0.460 42 D N 0.245 120.687 120.400 0.069 0.000 2.104 42 D HA -0.113 4.528 4.640 0.002 0.000 0.194 42 D C 2.348 178.574 176.300 -0.125 0.000 0.994 42 D CA 0.581 54.612 54.000 0.051 0.000 0.830 42 D CB -0.193 40.701 40.800 0.157 0.000 0.959 42 D HN 0.272 nan 8.370 nan 0.000 0.452 43 I N 0.087 120.549 120.570 -0.181 0.000 2.179 43 I HA -0.297 3.874 4.170 0.002 0.000 0.242 43 I C 2.485 178.433 176.117 -0.282 0.000 1.088 43 I CA 0.984 62.019 61.300 -0.442 0.000 1.357 43 I CB -0.411 37.432 38.000 -0.261 0.000 1.051 43 I HN 0.025 nan 8.210 nan 0.000 0.409 44 Y N 2.156 122.318 120.300 -0.229 0.000 2.081 44 Y HA -0.318 4.233 4.550 0.002 0.000 0.280 44 Y C 2.545 178.379 175.900 -0.109 0.000 1.163 44 Y CA 1.666 59.677 58.100 -0.149 0.000 1.135 44 Y CB -0.008 38.387 38.460 -0.108 0.000 0.970 44 Y HN -0.065 nan 8.280 nan 0.000 0.498 45 K N 0.460 120.747 120.400 -0.190 0.000 2.097 45 K HA -0.112 4.209 4.320 0.002 0.000 0.206 45 K C 2.298 178.764 176.600 -0.222 0.000 1.049 45 K CA 1.122 57.263 56.287 -0.243 0.000 0.933 45 K CB -0.884 31.580 32.500 -0.060 0.000 0.717 45 K HN 0.496 nan 8.250 nan 0.000 0.442 46 A N 0.559 123.240 122.820 -0.231 0.000 1.972 46 A HA -0.109 4.212 4.320 0.002 0.000 0.219 46 A C 1.833 179.324 177.584 -0.156 0.000 1.169 46 A CA 1.261 53.175 52.037 -0.205 0.000 0.635 46 A CB -0.076 18.664 19.000 -0.435 0.000 0.810 46 A HN 0.127 nan 8.150 nan 0.000 0.446 47 L N -0.875 120.242 121.223 -0.177 0.000 2.672 47 L HA 0.123 4.464 4.340 0.002 0.000 0.236 47 L C 2.040 178.918 176.870 0.014 0.000 1.092 47 L CA 1.343 56.177 54.840 -0.010 0.000 0.887 47 L CB -0.432 41.658 42.059 0.053 0.000 1.168 47 L HN 0.654 nan 8.230 nan 0.000 0.502 48 E N -0.588 119.488 120.200 -0.207 0.000 2.160 48 E HA -0.149 4.202 4.350 0.002 0.000 0.195 48 E C 2.109 178.637 176.600 -0.119 0.000 0.991 48 E CA 1.432 57.680 56.400 -0.254 0.000 0.810 48 E CB -0.876 28.419 29.700 -0.675 0.000 0.742 48 E HN 0.285 nan 8.360 nan 0.000 0.466 49 G N 1.073 109.799 108.800 -0.124 0.000 2.442 49 G HA2 -0.342 3.619 3.960 0.002 0.000 0.219 49 G HA3 -0.342 3.619 3.960 0.002 0.000 0.219 49 G C 1.651 176.472 174.900 -0.132 0.000 1.141 49 G CA 0.905 45.942 45.100 -0.105 0.000 0.763 49 G HN 0.328 nan 8.290 nan 0.000 0.554 50 K N -1.063 119.226 120.400 -0.185 0.000 2.305 50 K HA 0.174 4.496 4.320 0.002 0.000 0.199 50 K C -0.529 175.684 176.600 -0.645 0.000 1.047 50 K CA 0.039 56.060 56.287 -0.444 0.000 0.976 50 K CB 0.036 32.172 32.500 -0.607 0.000 0.765 50 K HN 0.223 nan 8.250 nan 0.000 0.474 51 F N 0.065 119.989 119.950 -0.045 0.000 2.539 51 F HA 0.308 4.837 4.527 0.002 0.000 0.328 51 F C -2.030 173.760 175.800 -0.015 0.000 1.148 51 F CA -2.525 55.460 58.000 -0.024 0.000 0.940 51 F CB 1.991 40.981 39.000 -0.016 0.000 1.194 51 F HN -0.118 nan 8.300 nan 0.000 0.438 52 P HA -0.024 nan 4.420 nan 0.000 0.221 52 P C 0.693 178.057 177.300 0.106 0.000 1.155 52 P CA 1.009 64.164 63.100 0.091 0.000 0.812 52 P CB 0.375 32.108 31.700 0.054 0.000 0.801 53 N N -0.795 117.979 118.700 0.123 0.000 2.383 53 N HA 0.060 4.801 4.740 0.002 0.000 0.192 53 N C 0.566 176.128 175.510 0.086 0.000 1.141 53 N CA 0.105 53.208 53.050 0.089 0.000 0.851 53 N CB -0.418 38.110 38.487 0.070 0.000 0.976 53 N HN 0.281 nan 8.380 nan 0.000 0.465 54 M N 1.436 121.114 119.600 0.130 0.000 2.162 54 M HA 0.127 4.609 4.480 0.002 0.000 0.356 54 M C -0.140 176.286 176.300 0.210 0.000 1.303 54 M CA -0.122 55.253 55.300 0.125 0.000 1.116 54 M CB 0.492 33.176 32.600 0.141 0.000 1.632 54 M HN 0.059 nan 8.290 nan 0.000 0.469 55 S N 3.143 118.913 115.700 0.118 0.000 2.677 55 S HA 0.466 4.937 4.470 0.002 0.000 0.304 55 S C 0.601 175.133 174.600 -0.113 0.000 1.108 55 S CA -1.061 57.154 58.200 0.025 0.000 0.944 55 S CB 1.507 64.694 63.200 -0.021 0.000 1.127 55 S HN 0.573 nan 8.310 nan 0.000 0.511 56 V N 1.298 120.964 119.914 -0.413 0.000 2.392 56 V HA -0.171 3.950 4.120 0.002 0.000 0.249 56 V C 2.960 179.033 176.094 -0.034 0.000 1.059 56 V CA 2.466 64.571 62.300 -0.325 0.000 1.051 56 V CB -1.740 29.874 31.823 -0.349 0.000 0.658 56 V HN 0.996 nan 8.190 nan 0.000 0.455 57 A N 0.923 123.736 122.820 -0.011 0.000 1.883 57 A HA -0.269 4.052 4.320 0.002 0.000 0.217 57 A C 2.537 180.131 177.584 0.017 0.000 1.186 57 A CA 2.763 54.826 52.037 0.044 0.000 0.624 57 A CB -1.070 17.927 19.000 -0.005 0.000 0.822 57 A HN 0.653 nan 8.150 nan 0.000 0.444 58 T N -2.637 111.898 114.554 -0.031 0.000 2.867 58 T HA -0.079 4.272 4.350 0.002 0.000 0.268 58 T C 1.694 176.323 174.700 -0.118 0.000 1.057 58 T CA 1.399 63.458 62.100 -0.068 0.000 1.136 58 T CB -0.791 68.037 68.868 -0.068 0.000 0.874 58 T HN 0.077 nan 8.240 nan 0.000 0.466 59 V N 0.526 120.365 119.914 -0.125 0.000 2.255 59 V HA -0.167 3.954 4.120 0.002 0.000 0.247 59 V C 2.415 178.337 176.094 -0.288 0.000 1.051 59 V CA 1.826 63.992 62.300 -0.224 0.000 1.018 59 V CB -1.016 30.659 31.823 -0.247 0.000 0.641 59 V HN 0.494 nan 8.190 nan 0.000 0.445 60 Y N 0.907 121.094 120.300 -0.188 0.000 2.165 60 Y HA -0.239 4.312 4.550 0.002 0.000 0.286 60 Y C 2.482 178.264 175.900 -0.196 0.000 1.155 60 Y CA 2.148 60.133 58.100 -0.192 0.000 1.164 60 Y CB -0.526 37.872 38.460 -0.104 0.000 0.978 60 Y HN 0.368 nan 8.280 nan 0.000 0.513 61 N N -0.059 118.633 118.700 -0.012 0.000 2.120 61 N HA -0.203 4.538 4.740 0.002 0.000 0.188 61 N C 1.302 176.685 175.510 -0.212 0.000 1.024 61 N CA 1.385 54.384 53.050 -0.086 0.000 0.852 61 N CB -0.356 38.081 38.487 -0.083 0.000 1.003 61 N HN 0.468 nan 8.380 nan 0.000 0.424 62 N N 0.695 119.204 118.700 -0.318 0.000 2.188 62 N HA -0.039 4.702 4.740 0.002 0.000 0.184 62 N C 1.614 176.608 175.510 -0.860 0.000 1.018 62 N CA 0.532 53.211 53.050 -0.619 0.000 0.858 62 N CB 0.002 38.136 38.487 -0.588 0.000 0.989 62 N HN 0.144 nan 8.380 nan 0.000 0.426 63 L N 0.747 121.661 121.223 -0.516 0.000 2.083 63 L HA -0.150 4.191 4.340 0.002 0.000 0.209 63 L C 2.593 179.375 176.870 -0.147 0.000 1.083 63 L CA 0.990 55.624 54.840 -0.343 0.000 0.752 63 L CB -0.340 41.392 42.059 -0.544 0.000 0.899 63 L HN 0.210 nan 8.230 nan 0.000 0.433 64 R N 0.097 120.526 120.500 -0.118 0.000 2.073 64 R HA -0.150 4.191 4.340 0.002 0.000 0.234 64 R C 2.234 178.505 176.300 -0.049 0.000 1.134 64 R CA 1.596 57.680 56.100 -0.027 0.000 0.952 64 R CB -0.215 30.075 30.300 -0.017 0.000 0.850 64 R HN 0.136 nan 8.270 nan 0.000 0.433 65 V N 0.942 120.760 119.914 -0.159 0.000 2.287 65 V HA -0.263 3.858 4.120 0.002 0.000 0.248 65 V C 2.163 178.281 176.094 0.041 0.000 1.053 65 V CA 1.853 64.083 62.300 -0.117 0.000 1.027 65 V CB -0.643 31.045 31.823 -0.226 0.000 0.646 65 V HN 0.241 nan 8.190 nan 0.000 0.447 66 F N 0.352 120.307 119.950 0.008 0.000 2.234 66 F HA -0.066 4.462 4.527 0.002 0.000 0.299 66 F C 2.502 178.317 175.800 0.025 0.000 1.087 66 F CA 1.417 59.429 58.000 0.021 0.000 1.340 66 F CB -1.024 37.996 39.000 0.035 0.000 1.031 66 F HN 0.062 nan 8.300 nan 0.000 0.500 67 R N 0.799 121.425 120.500 0.210 0.000 2.081 67 R HA -0.151 4.191 4.340 0.002 0.000 0.235 67 R C 2.013 178.368 176.300 0.092 0.000 1.131 67 R CA 1.692 57.879 56.100 0.144 0.000 0.960 67 R CB -0.246 30.141 30.300 0.145 0.000 0.856 67 R HN 0.293 nan 8.270 nan 0.000 0.436 68 E N -0.272 119.975 120.200 0.078 0.000 2.153 68 E HA -0.116 4.235 4.350 0.002 0.000 0.194 68 E C 1.621 178.252 176.600 0.051 0.000 0.988 68 E CA 1.455 57.886 56.400 0.051 0.000 0.811 68 E CB 0.095 29.816 29.700 0.035 0.000 0.746 68 E HN 0.268 nan 8.360 nan 0.000 0.466 69 S N -0.766 114.982 115.700 0.080 0.000 2.603 69 S HA 0.094 4.566 4.470 0.002 0.000 0.220 69 S C 1.290 175.906 174.600 0.028 0.000 0.967 69 S CA 0.529 58.769 58.200 0.066 0.000 0.920 69 S CB 0.589 63.858 63.200 0.115 0.000 0.773 69 S HN 0.518 nan 8.310 nan 0.000 0.529 70 G N 1.183 109.996 108.800 0.023 0.000 2.148 70 G HA2 -0.243 3.718 3.960 0.002 0.000 0.254 70 G HA3 -0.243 3.718 3.960 0.002 0.000 0.254 70 G C 0.563 175.415 174.900 -0.080 0.000 0.981 70 G CA 0.392 45.477 45.100 -0.024 0.000 0.670 70 G HN 0.515 nan 8.290 nan 0.000 0.528 71 L N -1.031 120.162 121.223 -0.051 0.000 2.477 71 L HA 0.349 4.691 4.340 0.002 0.000 0.220 71 L C 0.718 177.489 176.870 -0.164 0.000 1.106 71 L CA 0.477 55.215 54.840 -0.171 0.000 0.851 71 L CB 0.383 42.377 42.059 -0.109 0.000 0.994 71 L HN 0.167 nan 8.230 nan 0.000 0.462 72 V N -0.243 119.683 119.914 0.020 0.000 2.888 72 V HA 0.318 4.439 4.120 0.002 0.000 0.309 72 V C -0.741 175.419 176.094 0.110 0.000 1.114 72 V CA -0.921 61.451 62.300 0.120 0.000 0.940 72 V CB 2.658 34.658 31.823 0.295 0.000 1.021 72 V HN 0.027 nan 8.190 nan 0.000 0.426 73 K N 2.154 122.605 120.400 0.085 0.000 2.259 73 K HA 0.547 4.868 4.320 0.002 0.000 0.252 73 K C -0.700 175.930 176.600 0.051 0.000 0.936 73 K CA -0.648 55.669 56.287 0.051 0.000 0.810 73 K CB 2.501 34.988 32.500 -0.021 0.000 1.143 73 K HN 0.766 nan 8.250 nan 0.000 0.427 74 E N 3.917 124.128 120.200 0.019 0.000 2.174 74 E HA 0.200 4.551 4.350 0.002 0.000 0.282 74 E C -1.143 175.337 176.600 -0.200 0.000 0.992 74 E CA -0.562 55.732 56.400 -0.177 0.000 0.803 74 E CB 0.661 30.338 29.700 -0.039 0.000 1.090 74 E HN 0.394 nan 8.360 nan 0.000 0.396 75 L N 5.030 126.070 121.223 -0.305 0.000 2.264 75 L HA 0.310 4.651 4.340 0.002 0.000 0.287 75 L C 0.371 177.165 176.870 -0.127 0.000 1.039 75 L CA -0.763 53.979 54.840 -0.164 0.000 0.829 75 L CB 1.018 42.995 42.059 -0.137 0.000 1.211 75 L HN 0.573 nan 8.230 nan 0.000 0.427 76 T N -0.810 113.717 114.554 -0.044 0.000 2.922 76 T HA 0.522 4.873 4.350 0.002 0.000 0.285 76 T C -0.864 173.910 174.700 0.123 0.000 1.005 76 T CA -0.577 61.525 62.100 0.004 0.000 1.061 76 T CB 1.766 70.628 68.868 -0.011 0.000 1.007 76 T HN 0.359 nan 8.240 nan 0.000 0.502 77 Y N 0.097 120.381 120.300 -0.026 0.000 2.401 77 Y HA 0.493 5.044 4.550 0.002 0.000 0.330 77 Y C 0.453 176.351 175.900 -0.003 0.000 1.071 77 Y CA -0.729 57.365 58.100 -0.009 0.000 1.049 77 Y CB 1.417 39.876 38.460 -0.001 0.000 1.239 77 Y HN 1.210 nan 8.280 nan 0.000 0.437 78 G N 5.518 113.942 108.800 -0.626 0.000 2.420 78 G HA2 -0.030 3.931 3.960 0.002 0.000 0.273 78 G HA3 -0.030 3.931 3.960 0.002 0.000 0.273 78 G C 0.424 175.235 174.900 -0.148 0.000 0.671 78 G CA 1.131 46.000 45.100 -0.384 0.000 1.054 78 G HN 1.005 nan 8.290 nan 0.000 0.295 79 D N 0.544 120.902 120.400 -0.069 0.000 3.475 79 D HA -0.316 4.325 4.640 0.002 0.000 0.191 79 D C 1.437 177.760 176.300 0.039 0.000 1.523 79 D CA 2.108 56.102 54.000 -0.009 0.000 2.228 79 D CB -1.513 39.287 40.800 -0.000 0.000 1.310 79 D HN 1.239 nan 8.370 nan 0.000 0.413 80 A N 1.222 124.097 122.820 0.092 0.000 2.492 80 A HA 0.331 4.653 4.320 0.002 0.000 0.236 80 A C 0.687 178.342 177.584 0.119 0.000 1.078 80 A CA 0.598 52.716 52.037 0.135 0.000 0.773 80 A CB 0.378 19.518 19.000 0.233 0.000 1.023 80 A HN 0.207 nan 8.150 nan 0.000 0.504 81 S N 0.823 116.597 115.700 0.123 0.000 2.549 81 S HA 0.213 4.684 4.470 0.002 0.000 0.286 81 S C 0.775 175.449 174.600 0.123 0.000 1.314 81 S CA -0.213 58.076 58.200 0.149 0.000 1.062 81 S CB 0.217 63.520 63.200 0.171 0.000 0.865 81 S HN 0.732 nan 8.310 nan 0.000 0.498 82 S N 2.522 118.290 115.700 0.113 0.000 2.593 82 S HA 0.321 4.793 4.470 0.002 0.000 0.269 82 S C 0.514 175.007 174.600 -0.177 0.000 1.334 82 S CA -0.469 57.681 58.200 -0.083 0.000 1.015 82 S CB 0.472 63.546 63.200 -0.210 0.000 0.912 82 S HN 0.538 nan 8.310 nan 0.000 0.541 83 R N -0.054 120.237 120.500 -0.348 0.000 2.873 83 R HA 0.631 4.972 4.340 0.002 0.000 0.264 83 R C -1.441 174.469 176.300 -0.650 0.000 1.026 83 R CA -0.542 55.407 56.100 -0.251 0.000 1.002 83 R CB 1.037 31.345 30.300 0.014 0.000 1.174 83 R HN 0.468 nan 8.270 nan 0.000 0.488 84 F N -0.192 119.818 119.950 0.099 0.000 2.547 84 F HA 0.258 4.786 4.527 0.002 0.000 0.316 84 F C -0.348 175.473 175.800 0.035 0.000 1.121 84 F CA -0.852 57.187 58.000 0.065 0.000 0.911 84 F CB 2.012 41.077 39.000 0.109 0.000 1.179 84 F HN 0.291 nan 8.300 nan 0.000 0.443 85 D N 2.662 123.102 120.400 0.067 0.000 2.492 85 D HA 0.232 4.873 4.640 0.002 0.000 0.248 85 D C -1.228 175.151 176.300 0.131 0.000 1.101 85 D CA -0.458 53.501 54.000 -0.068 0.000 0.840 85 D CB 1.111 41.634 40.800 -0.461 0.000 1.209 85 D HN 0.258 nan 8.370 nan 0.000 0.524 86 F N 4.093 124.075 119.950 0.054 0.000 2.456 86 F HA 0.345 4.874 4.527 0.002 0.000 0.358 86 F C -0.580 175.216 175.800 -0.007 0.000 1.095 86 F CA -0.320 57.689 58.000 0.014 0.000 1.216 86 F CB 0.771 39.763 39.000 -0.013 0.000 1.125 86 F HN 0.090 nan 8.300 nan 0.000 0.549 87 V N 5.716 125.204 119.914 -0.710 0.000 2.407 87 V HA 0.300 4.421 4.120 0.002 0.000 0.278 87 V C 0.022 175.733 176.094 -0.638 0.000 1.037 87 V CA -0.503 61.508 62.300 -0.482 0.000 0.900 87 V CB 1.440 33.066 31.823 -0.329 0.000 0.983 87 V HN 0.848 nan 8.190 nan 0.000 0.459 88 T N 3.653 117.982 114.554 -0.375 0.000 2.829 88 T HA 0.357 4.708 4.350 0.002 0.000 0.282 88 T C 0.273 174.749 174.700 -0.373 0.000 0.990 88 T CA -0.423 61.427 62.100 -0.418 0.000 1.028 88 T CB 1.270 69.792 68.868 -0.577 0.000 0.951 88 T HN 0.873 nan 8.240 nan 0.000 0.460 89 S N 3.231 118.721 115.700 -0.350 0.000 2.576 89 S HA 0.236 4.707 4.470 0.002 0.000 0.276 89 S C -0.258 174.067 174.600 -0.459 0.000 1.339 89 S CA -0.873 57.107 58.200 -0.367 0.000 1.039 89 S CB 0.464 63.436 63.200 -0.380 0.000 0.902 89 S HN 0.564 nan 8.310 nan 0.000 0.516 90 D N 1.157 121.252 120.400 -0.508 0.000 2.354 90 D HA 0.339 4.981 4.640 0.002 0.000 0.247 90 D C -0.072 175.685 176.300 -0.906 0.000 1.138 90 D CA 0.094 53.684 54.000 -0.684 0.000 0.958 90 D CB 0.416 40.697 40.800 -0.865 0.000 1.144 90 D HN 0.632 nan 8.370 nan 0.000 0.458 91 H N 0.204 118.881 119.070 -0.654 0.000 2.806 91 H HA 0.296 4.853 4.556 0.002 0.000 0.367 91 H C -0.996 173.670 175.328 -1.103 0.000 1.136 91 H CA -0.393 55.249 56.048 -0.677 0.000 1.178 91 H CB 1.233 30.768 29.762 -0.380 0.000 1.718 91 H HN 0.329 nan 8.280 nan 0.000 0.540 92 Y N 1.992 121.892 120.300 -0.667 0.000 2.361 92 Y HA 0.346 4.897 4.550 0.002 0.000 0.337 92 Y C 0.132 175.427 175.900 -1.008 0.000 0.965 92 Y CA -0.699 56.849 58.100 -0.921 0.000 1.091 92 Y CB 1.520 39.128 38.460 -1.420 0.000 1.182 92 Y HN 0.509 nan 8.280 nan 0.000 0.450 93 H N 1.442 120.437 119.070 -0.125 0.000 2.679 93 H HA 0.738 5.295 4.556 0.001 0.000 0.360 93 H C -0.996 174.466 175.328 0.224 0.000 1.105 93 H CA -1.124 54.959 56.048 0.058 0.000 1.196 93 H CB 2.107 31.859 29.762 -0.018 0.000 1.636 93 H HN 0.779 nan 8.280 nan 0.000 0.531 94 A N 3.802 126.858 122.820 0.395 0.000 2.292 94 A HA 0.642 4.963 4.320 0.002 0.000 0.319 94 A C -0.234 177.392 177.584 0.070 0.000 1.206 94 A CA -0.575 51.574 52.037 0.186 0.000 0.835 94 A CB 0.281 19.363 19.000 0.136 0.000 1.164 94 A HN 0.608 nan 8.150 nan 0.000 0.505 95 I N 1.943 122.490 120.570 -0.039 0.000 2.447 95 I HA 0.233 4.405 4.170 0.002 0.000 0.287 95 I C -0.390 175.765 176.117 0.063 0.000 1.023 95 I CA -0.494 60.793 61.300 -0.022 0.000 1.083 95 I CB 1.764 39.686 38.000 -0.130 0.000 1.245 95 I HN 0.651 nan 8.210 nan 0.000 0.434 96 C N 6.335 125.679 119.300 0.073 0.000 2.482 96 C HA 0.172 4.633 4.460 0.002 0.000 0.378 96 C C 1.628 176.679 174.990 0.103 0.000 1.284 96 C CA -0.204 58.862 59.018 0.080 0.000 1.826 96 C CB -0.334 27.438 27.740 0.053 0.000 2.473 96 C HN 0.878 nan 8.230 nan 0.000 0.562 97 E N 2.656 122.925 120.200 0.115 0.000 2.347 97 E HA -0.140 4.211 4.350 0.002 0.000 0.196 97 E C 1.699 178.333 176.600 0.056 0.000 1.008 97 E CA 0.557 57.016 56.400 0.098 0.000 0.852 97 E CB 0.076 29.826 29.700 0.084 0.000 0.783 97 E HN 0.794 nan 8.360 nan 0.000 0.505 98 N N 0.469 119.198 118.700 0.048 0.000 2.368 98 N HA -0.071 4.671 4.740 0.002 0.000 0.178 98 N C 1.908 177.435 175.510 0.029 0.000 1.021 98 N CA 1.301 54.370 53.050 0.032 0.000 0.875 98 N CB 0.349 38.852 38.487 0.026 0.000 1.020 98 N HN 0.268 nan 8.380 nan 0.000 0.433 99 C N -2.038 117.281 119.300 0.032 0.000 3.392 99 C HA 0.619 5.080 4.460 0.002 0.000 0.301 99 C C 1.460 176.468 174.990 0.029 0.000 1.354 99 C CA 0.452 59.486 59.018 0.027 0.000 1.732 99 C CB -0.041 27.713 27.740 0.023 0.000 2.269 99 C HN 0.465 nan 8.230 nan 0.000 0.673 100 G N 1.418 110.241 108.800 0.040 0.000 2.176 100 G HA2 -0.258 3.703 3.960 0.002 0.000 0.253 100 G HA3 -0.258 3.703 3.960 0.002 0.000 0.253 100 G C 0.094 175.014 174.900 0.034 0.000 0.979 100 G CA 0.411 45.536 45.100 0.041 0.000 0.641 100 G HN 0.899 nan 8.290 nan 0.000 0.530 101 K N 0.676 121.095 120.400 0.033 0.000 2.484 101 K HA 0.377 4.698 4.320 0.002 0.000 0.280 101 K C 0.138 176.757 176.600 0.033 0.000 1.013 101 K CA 0.086 56.391 56.287 0.030 0.000 1.029 101 K CB -0.009 32.511 32.500 0.033 0.000 0.902 101 K HN 0.328 nan 8.250 nan 0.000 0.481 102 I N 4.598 125.183 120.570 0.025 0.000 2.406 102 I HA 0.218 4.389 4.170 0.002 0.000 0.290 102 I C -0.783 175.376 176.117 0.071 0.000 0.999 102 I CA -1.153 60.164 61.300 0.029 0.000 1.124 102 I CB 2.028 40.004 38.000 -0.039 0.000 1.289 102 I HN 0.246 nan 8.210 nan 0.000 0.441 103 V N 5.083 125.075 119.914 0.129 0.000 2.444 103 V HA 0.289 4.410 4.120 0.002 0.000 0.294 103 V C -0.480 175.783 176.094 0.282 0.000 1.022 103 V CA -0.807 61.595 62.300 0.170 0.000 0.850 103 V CB 1.782 33.692 31.823 0.146 0.000 0.992 103 V HN 0.602 nan 8.190 nan 0.000 0.426 104 D N 4.801 125.361 120.400 0.267 0.000 2.345 104 D HA 0.489 5.130 4.640 0.002 0.000 0.247 104 D C -0.329 176.159 176.300 0.313 0.000 1.108 104 D CA 0.323 54.489 54.000 0.277 0.000 0.894 104 D CB 1.610 42.548 40.800 0.229 0.000 1.203 104 D HN 0.434 nan 8.370 nan 0.000 0.430 105 F N -1.011 119.032 119.950 0.154 0.000 2.650 105 F HA 0.504 5.034 4.527 0.005 0.000 0.320 105 F C -0.670 175.231 175.800 0.169 0.000 1.091 105 F CA -1.362 56.717 58.000 0.133 0.000 0.962 105 F CB 1.225 40.273 39.000 0.080 0.000 1.363 105 F HN 0.213 nan 8.300 nan 0.000 0.482 106 H N 0.508 119.688 119.070 0.184 0.000 2.458 106 H HA 0.568 5.124 4.556 0.001 0.000 0.330 106 H C -2.115 173.206 175.328 -0.012 0.000 1.111 106 H CA -0.864 55.195 56.048 0.018 0.000 1.245 106 H CB 1.249 31.032 29.762 0.035 0.000 1.456 106 H HN 0.724 nan 8.280 nan 0.000 0.488 107 Y N 5.105 124.609 120.300 -1.328 0.000 2.504 107 Y HA 0.335 4.885 4.550 0.001 0.000 0.344 107 Y C -2.482 172.821 175.900 -0.996 0.000 1.023 107 Y CA -2.694 54.740 58.100 -1.110 0.000 1.020 107 Y CB 2.388 40.269 38.460 -0.965 0.000 1.282 107 Y HN 0.602 nan 8.280 nan 0.000 0.454 108 P HA 0.274 nan 4.420 nan 0.000 0.220 108 P C 0.093 177.315 177.300 -0.131 0.000 1.806 108 P CA 0.949 63.807 63.100 -0.403 0.000 0.976 108 P CB -0.264 31.233 31.700 -0.339 0.000 1.952 109 G N 0.999 109.876 108.800 0.128 0.000 2.781 109 G HA2 -0.190 3.772 3.960 0.002 0.000 0.683 109 G HA3 -0.190 3.772 3.960 0.002 0.000 0.683 109 G C -0.662 174.452 174.900 0.357 0.000 1.390 109 G CA -0.810 44.485 45.100 0.324 0.000 0.850 109 G HN 0.371 nan 8.290 nan 0.000 0.557 110 L N 1.623 123.013 121.223 0.279 0.000 2.913 110 L HA 0.245 4.586 4.340 0.002 0.000 0.283 110 L C 1.682 178.592 176.870 0.065 0.000 1.336 110 L CA 0.034 54.930 54.840 0.093 0.000 0.815 110 L CB 0.647 42.587 42.059 -0.198 0.000 1.188 110 L HN 0.850 nan 8.230 nan 0.000 0.551 111 D N 0.305 120.764 120.400 0.099 0.000 2.133 111 D HA -0.315 4.326 4.640 0.002 0.000 0.195 111 D C 1.410 177.740 176.300 0.050 0.000 0.997 111 D CA 1.669 55.715 54.000 0.076 0.000 0.840 111 D CB 0.242 41.082 40.800 0.067 0.000 0.947 111 D HN 0.586 nan 8.370 nan 0.000 0.452 112 E N 0.491 120.715 120.200 0.041 0.000 2.077 112 E HA -0.142 4.209 4.350 0.002 0.000 0.193 112 E C 2.284 178.894 176.600 0.017 0.000 0.989 112 E CA 1.100 57.517 56.400 0.027 0.000 0.800 112 E CB 0.166 29.881 29.700 0.025 0.000 0.746 112 E HN 0.186 nan 8.360 nan 0.000 0.452 113 V N 1.431 121.345 119.914 0.001 0.000 2.307 113 V HA -0.232 3.889 4.120 0.002 0.000 0.245 113 V C 2.194 178.281 176.094 -0.012 0.000 1.045 113 V CA 2.102 64.389 62.300 -0.021 0.000 1.024 113 V CB -0.577 31.206 31.823 -0.066 0.000 0.651 113 V HN 0.286 nan 8.190 nan 0.000 0.449 114 E N -0.103 120.097 120.200 -0.001 0.000 2.085 114 E HA -0.302 4.049 4.350 0.002 0.000 0.194 114 E C 2.336 178.967 176.600 0.051 0.000 0.994 114 E CA 1.620 58.040 56.400 0.033 0.000 0.801 114 E CB -0.164 29.582 29.700 0.078 0.000 0.743 114 E HN 0.679 nan 8.360 nan 0.000 0.453 115 Q N 0.218 120.049 119.800 0.052 0.000 2.079 115 Q HA -0.151 4.191 4.340 0.002 0.000 0.200 115 Q C 2.252 178.297 176.000 0.075 0.000 0.974 115 Q CA 0.848 56.689 55.803 0.062 0.000 0.840 115 Q CB -0.073 28.694 28.738 0.048 0.000 0.898 115 Q HN 0.155 nan 8.270 nan 0.000 0.430 116 L N 0.560 121.818 121.223 0.058 0.000 2.056 116 L HA -0.088 4.253 4.340 0.002 0.000 0.207 116 L C 2.150 179.073 176.870 0.087 0.000 1.078 116 L CA 1.952 56.840 54.840 0.080 0.000 0.749 116 L CB -0.817 41.270 42.059 0.048 0.000 0.901 116 L HN 0.144 nan 8.230 nan 0.000 0.433 117 A N -0.442 122.400 122.820 0.036 0.000 1.908 117 A HA -0.183 4.138 4.320 0.002 0.000 0.218 117 A C 2.451 180.049 177.584 0.023 0.000 1.181 117 A CA 2.001 54.036 52.037 -0.005 0.000 0.627 117 A CB -1.215 17.755 19.000 -0.050 0.000 0.818 117 A HN 0.568 nan 8.150 nan 0.000 0.445 118 A N -1.344 121.521 122.820 0.075 0.000 1.933 118 A HA -0.221 4.100 4.320 0.002 0.000 0.218 118 A C 2.136 179.794 177.584 0.123 0.000 1.175 118 A CA 1.759 53.868 52.037 0.120 0.000 0.628 118 A CB -0.927 18.150 19.000 0.128 0.000 0.814 118 A HN 0.803 nan 8.150 nan 0.000 0.444 119 H N 0.253 119.350 119.070 0.046 0.000 2.326 119 H HA -0.101 4.456 4.556 0.002 0.000 0.301 119 H C 2.047 177.398 175.328 0.038 0.000 1.081 119 H CA 2.413 58.484 56.048 0.040 0.000 1.334 119 H CB -0.005 29.774 29.762 0.028 0.000 1.385 119 H HN 0.377 nan 8.280 nan 0.000 0.504 120 V N -0.178 119.663 119.914 -0.122 0.000 2.591 120 V HA -0.083 4.038 4.120 0.002 0.000 0.249 120 V C 2.448 178.479 176.094 -0.105 0.000 1.053 120 V CA 1.855 64.053 62.300 -0.169 0.000 1.068 120 V CB -0.894 30.905 31.823 -0.040 0.000 0.689 120 V HN 0.581 nan 8.190 nan 0.000 0.462 121 T N -3.503 111.031 114.554 -0.033 0.000 3.037 121 T HA 0.406 4.757 4.350 0.002 0.000 0.252 121 T C 1.810 176.623 174.700 0.188 0.000 1.073 121 T CA 1.067 63.195 62.100 0.047 0.000 1.091 121 T CB 0.355 69.183 68.868 -0.066 0.000 0.935 121 T HN 1.568 nan 8.240 nan 0.000 0.488 122 G N 0.931 109.808 108.800 0.129 0.000 2.184 122 G HA2 -0.218 3.743 3.960 0.002 0.000 0.264 122 G HA3 -0.218 3.743 3.960 0.002 0.000 0.264 122 G C -0.105 174.907 174.900 0.187 0.000 0.975 122 G CA -0.029 45.145 45.100 0.124 0.000 0.642 122 G HN 0.518 nan 8.290 nan 0.000 0.536 123 F N 1.239 121.185 119.950 -0.007 0.000 2.459 123 F HA 0.460 4.989 4.527 0.003 0.000 0.346 123 F C 1.274 177.084 175.800 0.016 0.000 1.128 123 F CA -0.118 57.883 58.000 0.002 0.000 1.268 123 F CB 0.757 39.758 39.000 0.002 0.000 1.161 123 F HN -0.095 nan 8.300 nan 0.000 0.583 124 K N 2.312 122.790 120.400 0.131 0.000 2.285 124 K HA 0.394 4.716 4.320 0.002 0.000 0.286 124 K C -0.928 175.774 176.600 0.168 0.000 1.072 124 K CA -0.473 55.885 56.287 0.118 0.000 0.913 124 K CB 1.109 33.635 32.500 0.044 0.000 1.067 124 K HN 0.286 nan 8.250 nan 0.000 0.479 125 V N 2.422 122.438 119.914 0.169 0.000 2.546 125 V HA 0.016 4.137 4.120 0.002 0.000 0.284 125 V C 1.025 177.212 176.094 0.154 0.000 1.050 125 V CA 0.186 62.581 62.300 0.159 0.000 0.981 125 V CB 1.451 33.352 31.823 0.130 0.000 0.990 125 V HN 0.905 nan 8.190 nan 0.000 0.474 126 S N 2.877 118.665 115.700 0.146 0.000 2.527 126 S HA 0.179 4.650 4.470 0.002 0.000 0.225 126 S C 0.413 175.151 174.600 0.230 0.000 1.046 126 S CA 0.427 58.757 58.200 0.215 0.000 0.929 126 S CB 0.094 63.497 63.200 0.338 0.000 0.851 126 S HN 0.998 nan 8.310 nan 0.000 0.565 127 H N -0.249 118.843 119.070 0.037 0.000 2.902 127 H HA 0.430 4.987 4.556 0.002 0.000 0.297 127 H C -1.274 174.038 175.328 -0.026 0.000 1.406 127 H CA -0.656 55.350 56.048 -0.070 0.000 1.134 127 H CB 0.331 30.015 29.762 -0.131 0.000 1.833 127 H HN 0.570 nan 8.280 nan 0.000 0.527 128 H N -0.252 118.800 119.070 -0.030 0.000 2.985 128 H HA 0.593 5.150 4.556 0.002 0.000 0.360 128 H C -1.085 174.172 175.328 -0.118 0.000 1.221 128 H CA -1.036 54.941 56.048 -0.118 0.000 1.121 128 H CB 3.028 32.726 29.762 -0.106 0.000 1.854 128 H HN 0.697 nan 8.280 nan 0.000 0.551 129 R N 2.133 122.666 120.500 0.056 0.000 2.476 129 R HA 0.373 4.714 4.340 0.002 0.000 0.305 129 R C -1.795 174.501 176.300 -0.006 0.000 0.965 129 R CA -0.907 55.187 56.100 -0.010 0.000 0.867 129 R CB 1.705 32.047 30.300 0.070 0.000 1.176 129 R HN 0.524 nan 8.270 nan 0.000 0.447 130 L N 3.677 124.844 121.223 -0.094 0.000 2.305 130 L HA 0.455 4.796 4.340 0.002 0.000 0.284 130 L C -0.932 175.942 176.870 0.007 0.000 1.013 130 L CA -0.028 54.804 54.840 -0.012 0.000 0.819 130 L CB 1.672 43.764 42.059 0.055 0.000 1.227 130 L HN 0.625 nan 8.230 nan 0.000 0.417 131 E N 6.292 126.505 120.200 0.022 0.000 2.145 131 E HA 0.457 4.808 4.350 0.002 0.000 0.270 131 E C -1.010 175.482 176.600 -0.179 0.000 0.906 131 E CA -0.379 55.968 56.400 -0.088 0.000 0.761 131 E CB 1.997 31.593 29.700 -0.173 0.000 1.116 131 E HN 0.542 nan 8.360 nan 0.000 0.408 132 I N 3.569 124.052 120.570 -0.146 0.000 2.339 132 I HA 0.268 4.440 4.170 0.002 0.000 0.290 132 I C -0.770 175.200 176.117 -0.246 0.000 0.994 132 I CA -0.810 60.436 61.300 -0.091 0.000 1.191 132 I CB 0.605 38.639 38.000 0.057 0.000 1.343 132 I HN 0.435 nan 8.210 nan 0.000 0.458 133 Y N 4.296 124.636 120.300 0.067 0.000 2.342 133 Y HA 0.723 5.274 4.550 0.001 0.000 0.334 133 Y C 0.846 176.764 175.900 0.031 0.000 1.067 133 Y CA -0.107 58.022 58.100 0.049 0.000 1.128 133 Y CB 1.916 40.397 38.460 0.035 0.000 1.200 133 Y HN 0.712 nan 8.280 nan 0.000 0.464 134 G N 0.541 109.441 108.800 0.166 0.000 2.529 134 G HA2 0.484 4.445 3.960 0.002 0.000 0.238 134 G HA3 0.484 4.445 3.960 0.002 0.000 0.238 134 G C -2.061 172.885 174.900 0.076 0.000 1.207 134 G CA -0.703 44.455 45.100 0.097 0.000 0.928 134 G HN 0.376 nan 8.290 nan 0.000 0.495 135 V N 0.718 120.659 119.914 0.045 0.000 2.531 135 V HA 0.452 4.573 4.120 0.002 0.000 0.301 135 V C 0.877 176.986 176.094 0.024 0.000 1.034 135 V CA -0.799 61.523 62.300 0.036 0.000 0.865 135 V CB 0.756 32.595 31.823 0.027 0.000 0.995 135 V HN 1.306 nan 8.190 nan 0.000 0.424 136 C N 2.902 122.217 119.300 0.026 0.000 2.649 136 C HA 0.284 4.745 4.460 0.002 0.000 0.377 136 C C 1.872 176.870 174.990 0.013 0.000 1.321 136 C CA -0.057 58.973 59.018 0.019 0.000 2.368 136 C CB 0.299 28.054 27.740 0.025 0.000 2.597 136 C HN 1.045 nan 8.230 nan 0.000 0.678 137 Q N 0.418 120.223 119.800 0.009 0.000 2.077 137 Q HA -0.196 4.145 4.340 0.002 0.000 0.206 137 Q C 2.293 178.298 176.000 0.009 0.000 0.989 137 Q CA 2.611 58.417 55.803 0.006 0.000 0.853 137 Q CB -0.078 28.663 28.738 0.005 0.000 0.907 137 Q HN 0.902 nan 8.270 nan 0.000 0.418 138 E N -0.774 119.433 120.200 0.012 0.000 2.051 138 E HA -0.204 4.147 4.350 0.002 0.000 0.192 138 E C 2.173 178.780 176.600 0.012 0.000 0.991 138 E CA 1.268 57.675 56.400 0.012 0.000 0.799 138 E CB -0.102 29.606 29.700 0.014 0.000 0.748 138 E HN 0.452 nan 8.360 nan 0.000 0.449 139 C N 0.172 119.480 119.300 0.014 0.000 2.440 139 C HA -0.072 4.389 4.460 0.002 0.000 0.278 139 C C 3.065 178.062 174.990 0.012 0.000 1.295 139 C CA 0.727 59.754 59.018 0.014 0.000 1.738 139 C CB -0.717 27.034 27.740 0.019 0.000 1.987 139 C HN 0.425 nan 8.230 nan 0.000 0.492 140 S N -0.001 115.705 115.700 0.011 0.000 2.383 140 S HA -0.178 4.294 4.470 0.002 0.000 0.227 140 S C 1.981 176.585 174.600 0.006 0.000 1.026 140 S CA 1.531 59.736 58.200 0.008 0.000 0.981 140 S CB -0.272 62.932 63.200 0.006 0.000 0.818 140 S HN 0.669 nan 8.310 nan 0.000 0.472 141 K N 0.965 121.369 120.400 0.006 0.000 2.009 141 K HA -0.153 4.168 4.320 0.002 0.000 0.210 141 K C 2.271 178.874 176.600 0.006 0.000 1.049 141 K CA 1.680 57.971 56.287 0.005 0.000 0.929 141 K CB -0.218 32.285 32.500 0.006 0.000 0.714 141 K HN 0.253 nan 8.250 nan 0.000 0.440 142 K N 0.672 121.076 120.400 0.007 0.000 2.097 142 K HA -0.149 4.172 4.320 0.002 0.000 0.205 142 K C 1.624 178.228 176.600 0.006 0.000 1.050 142 K CA 1.632 57.923 56.287 0.006 0.000 0.938 142 K CB 0.091 32.596 32.500 0.007 0.000 0.718 142 K HN 0.215 nan 8.250 nan 0.000 0.442 143 E N 0.285 120.489 120.200 0.007 0.000 2.338 143 E HA -0.144 4.207 4.350 0.002 0.000 0.197 143 E C -0.398 176.205 176.600 0.005 0.000 1.007 143 E CA 0.477 56.880 56.400 0.006 0.000 0.849 143 E CB -0.139 29.565 29.700 0.007 0.000 0.774 143 E HN 0.393 nan 8.360 nan 0.000 0.506 144 N N -1.374 117.329 118.700 0.004 0.000 2.846 144 N HA -0.184 4.557 4.740 0.002 0.000 0.262 144 N C -0.096 175.416 175.510 0.003 0.000 1.137 144 N CA 0.264 53.316 53.050 0.003 0.000 0.666 144 N CB -1.794 36.695 38.487 0.003 0.000 0.945 144 N HN 0.481 nan 8.380 nan 0.000 0.567 145 H N 0.000 119.072 119.070 0.003 0.000 2.539 145 H HA 0.000 4.557 4.556 0.002 0.000 0.296 145 H CA 0.000 56.049 56.048 0.002 0.000 1.023 145 H CB 0.000 nan 29.762 nan 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496