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 2rc3_1_D DATA FIRST_RESID 23 DATA SEQUENCE MKTVKHLLQE KGHTVVAIGP DDSVFNAMQK MAADNIGALL VMKDEKLVGI DATA SEQUENCE LTERDFSRKS YLLDKPVKDT QVKEIMTRQV AYVDLNNTNE DCMALITEMR DATA SEQUENCE VRHLPVLDDG KVIGLLSIGD LVKDAIS 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 23 M HA 0.000 nan 4.480 nan 0.000 0.227 23 M C 0.000 176.281 176.300 -0.032 0.000 1.140 23 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 23 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 24 K N 1.444 121.836 120.400 -0.013 0.000 2.385 24 K HA 0.829 5.149 4.320 0.000 0.000 0.248 24 K C -0.694 175.925 176.600 0.031 0.000 0.955 24 K CA -1.007 55.272 56.287 -0.014 0.000 0.816 24 K CB 2.144 34.668 32.500 0.039 0.000 1.250 24 K HN 0.747 nan 8.250 nan 0.000 0.434 25 T N -1.884 112.699 114.554 0.049 0.000 2.899 25 T HA 0.089 4.439 4.350 0.000 0.000 0.295 25 T C 1.391 176.145 174.700 0.090 0.000 1.033 25 T CA -0.802 61.336 62.100 0.064 0.000 1.084 25 T CB 1.014 69.922 68.868 0.066 0.000 0.979 25 T HN 0.192 nan 8.240 nan 0.000 0.532 26 V N 1.896 121.846 119.914 0.059 0.000 2.392 26 V HA -0.154 3.966 4.120 0.000 0.000 0.249 26 V C 2.831 178.951 176.094 0.042 0.000 1.059 26 V CA 2.222 64.548 62.300 0.044 0.000 1.051 26 V CB -0.886 30.957 31.823 0.033 0.000 0.658 26 V HN 1.030 nan 8.190 nan 0.000 0.455 27 K N -0.408 120.030 120.400 0.064 0.000 2.057 27 K HA -0.282 4.038 4.320 0.000 0.000 0.207 27 K C 2.223 178.876 176.600 0.089 0.000 1.049 27 K CA 2.130 58.462 56.287 0.074 0.000 0.931 27 K CB -0.287 32.266 32.500 0.088 0.000 0.714 27 K HN 0.665 nan 8.250 nan 0.000 0.440 28 H N 0.528 119.613 119.070 0.024 0.000 2.321 28 H HA -0.077 4.479 4.556 0.000 0.000 0.300 28 H C 1.854 177.191 175.328 0.016 0.000 1.087 28 H CA 2.088 58.150 56.048 0.023 0.000 1.319 28 H CB -0.198 29.573 29.762 0.016 0.000 1.379 28 H HN 0.143 nan 8.280 nan 0.000 0.501 29 L N -0.590 120.627 121.223 -0.011 0.000 2.042 29 L HA -0.171 4.169 4.340 0.000 0.000 0.210 29 L C 2.387 179.190 176.870 -0.112 0.000 1.076 29 L CA 0.913 55.710 54.840 -0.072 0.000 0.749 29 L CB -0.410 41.651 42.059 0.003 0.000 0.893 29 L HN 0.304 nan 8.230 nan 0.000 0.432 30 L N -0.701 120.461 121.223 -0.102 0.000 2.156 30 L HA -0.153 4.187 4.340 0.000 0.000 0.208 30 L C 2.680 179.485 176.870 -0.107 0.000 1.095 30 L CA 1.510 56.243 54.840 -0.177 0.000 0.770 30 L CB -0.609 41.269 42.059 -0.303 0.000 0.914 30 L HN 0.233 nan 8.230 nan 0.000 0.439 31 Q N -0.178 119.608 119.800 -0.024 0.000 2.096 31 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 31 Q C 2.055 178.024 176.000 -0.053 0.000 0.982 31 Q CA 1.880 57.698 55.803 0.025 0.000 0.850 31 Q CB -0.252 28.476 28.738 -0.016 0.000 0.901 31 Q HN 0.645 nan 8.270 nan 0.000 0.422 32 E N 0.598 120.705 120.200 -0.155 0.000 2.047 32 E HA -0.196 4.154 4.350 0.000 0.000 0.191 32 E C 2.000 178.561 176.600 -0.065 0.000 0.987 32 E CA 1.300 57.621 56.400 -0.131 0.000 0.799 32 E CB -0.039 29.553 29.700 -0.181 0.000 0.752 32 E HN 0.102 nan 8.360 nan 0.000 0.449 33 K N 0.582 120.942 120.400 -0.067 0.000 2.062 33 K HA -0.027 4.293 4.320 0.000 0.000 0.205 33 K C 0.501 177.090 176.600 -0.018 0.000 1.051 33 K CA 1.349 57.608 56.287 -0.046 0.000 0.941 33 K CB 0.054 32.515 32.500 -0.065 0.000 0.719 33 K HN 0.195 nan 8.250 nan 0.000 0.440 34 G N -0.626 108.178 108.800 0.007 0.000 2.662 34 G HA2 -0.167 3.793 3.960 0.000 0.000 0.686 34 G HA3 -0.167 3.793 3.960 0.000 0.000 0.686 34 G C -0.764 174.176 174.900 0.066 0.000 1.271 34 G CA -0.154 45.007 45.100 0.102 0.000 0.816 34 G HN 0.419 nan 8.290 nan 0.000 0.608 35 H N 0.092 119.153 119.070 -0.014 0.000 2.537 35 H HA 0.350 4.906 4.556 0.000 0.000 0.295 35 H C 1.451 176.773 175.328 -0.011 0.000 1.054 35 H CA 0.672 56.713 56.048 -0.011 0.000 1.156 35 H CB 0.129 29.884 29.762 -0.011 0.000 1.468 35 H HN 0.560 nan 8.280 nan 0.000 0.551 36 T N 1.153 115.749 114.554 0.070 0.000 2.928 36 T HA 0.213 4.564 4.350 0.000 0.000 0.305 36 T C 0.169 174.876 174.700 0.013 0.000 1.035 36 T CA 0.052 62.173 62.100 0.034 0.000 1.145 36 T CB 0.821 69.700 68.868 0.017 0.000 0.963 36 T HN -0.018 nan 8.240 nan 0.000 0.545 37 V N 4.357 124.276 119.914 0.008 0.000 2.483 37 V HA 0.350 4.470 4.120 0.000 0.000 0.297 37 V C -0.215 175.871 176.094 -0.013 0.000 1.027 37 V CA -0.839 61.457 62.300 -0.006 0.000 0.855 37 V CB 1.961 33.780 31.823 -0.007 0.000 0.995 37 V HN 0.708 nan 8.190 nan 0.000 0.424 38 V N 4.395 124.296 119.914 -0.022 0.000 2.347 38 V HA 0.858 4.978 4.120 0.000 0.000 0.280 38 V C 0.449 176.521 176.094 -0.037 0.000 1.021 38 V CA -0.191 62.091 62.300 -0.029 0.000 0.847 38 V CB 1.232 33.035 31.823 -0.035 0.000 0.990 38 V HN 0.996 nan 8.190 nan 0.000 0.444 39 A N 5.286 128.087 122.820 -0.032 0.000 2.387 39 A HA 1.007 5.327 4.320 0.000 0.000 0.303 39 A C -1.014 176.552 177.584 -0.030 0.000 1.145 39 A CA -0.729 51.289 52.037 -0.031 0.000 0.801 39 A CB 1.793 20.779 19.000 -0.025 0.000 1.342 39 A HN 0.816 nan 8.150 nan 0.000 0.440 40 I N -1.088 119.466 120.570 -0.026 0.000 2.913 40 I HA 0.621 4.792 4.170 0.000 0.000 0.302 40 I C 0.312 176.421 176.117 -0.012 0.000 1.246 40 I CA -0.374 60.914 61.300 -0.020 0.000 1.010 40 I CB 2.168 40.154 38.000 -0.024 0.000 1.259 40 I HN 0.862 nan 8.210 nan 0.000 0.434 41 G N 4.435 113.231 108.800 -0.006 0.000 2.448 41 G HA2 0.419 4.380 3.960 0.000 0.000 0.285 41 G HA3 0.419 4.380 3.960 0.000 0.000 0.285 41 G C -2.051 172.851 174.900 0.003 0.000 1.176 41 G CA -1.040 44.059 45.100 -0.001 0.000 0.852 41 G HN 0.501 nan 8.290 nan 0.000 0.530 42 P HA -0.044 nan 4.420 nan 0.000 0.220 42 P C 0.450 177.758 177.300 0.014 0.000 1.148 42 P CA 0.934 64.040 63.100 0.009 0.000 0.803 42 P CB 0.465 32.169 31.700 0.007 0.000 0.782 43 D N -0.969 119.439 120.400 0.013 0.000 2.350 43 D HA 0.011 4.651 4.640 0.000 0.000 0.213 43 D C 0.657 176.970 176.300 0.022 0.000 1.031 43 D CA 0.373 54.382 54.000 0.016 0.000 0.861 43 D CB -0.404 40.403 40.800 0.013 0.000 0.926 43 D HN 0.130 nan 8.370 nan 0.000 0.520 44 D N 0.457 120.870 120.400 0.023 0.000 2.360 44 D HA 0.033 4.673 4.640 0.000 0.000 0.242 44 D C 0.230 176.558 176.300 0.046 0.000 1.184 44 D CA -0.003 54.016 54.000 0.031 0.000 0.930 44 D CB 0.917 41.731 40.800 0.024 0.000 1.161 44 D HN -0.017 nan 8.370 nan 0.000 0.447 45 S N 0.304 116.044 115.700 0.067 0.000 2.584 45 S HA 0.140 4.610 4.470 0.000 0.000 0.273 45 S C 1.470 176.134 174.600 0.106 0.000 1.311 45 S CA -0.867 57.391 58.200 0.097 0.000 1.034 45 S CB 1.397 64.677 63.200 0.133 0.000 0.939 45 S HN 0.258 nan 8.310 nan 0.000 0.513 46 V N 2.394 122.383 119.914 0.125 0.000 2.392 46 V HA -0.156 3.965 4.120 0.000 0.000 0.249 46 V C 1.881 178.041 176.094 0.110 0.000 1.059 46 V CA 2.324 64.702 62.300 0.129 0.000 1.051 46 V CB -1.336 30.610 31.823 0.205 0.000 0.658 46 V HN 0.924 nan 8.190 nan 0.000 0.455 47 F N 1.893 121.862 119.950 0.032 0.000 2.065 47 F HA -0.246 4.281 4.527 0.000 0.000 0.298 47 F C 2.342 178.125 175.800 -0.028 0.000 1.112 47 F CA 2.258 60.260 58.000 0.003 0.000 1.212 47 F CB -0.393 38.619 39.000 0.019 0.000 0.975 47 F HN 0.192 nan 8.300 nan 0.000 0.476 48 N N 0.770 119.536 118.700 0.109 0.000 2.149 48 N HA -0.171 4.569 4.740 0.000 0.000 0.188 48 N C 1.982 177.422 175.510 -0.117 0.000 1.019 48 N CA 1.487 54.528 53.050 -0.015 0.000 0.857 48 N CB -0.907 37.626 38.487 0.077 0.000 0.997 48 N HN 0.463 nan 8.380 nan 0.000 0.426 49 A N 1.117 123.886 122.820 -0.085 0.000 1.877 49 A HA -0.120 4.200 4.320 0.000 0.000 0.216 49 A C 2.109 179.581 177.584 -0.187 0.000 1.186 49 A CA 1.496 53.470 52.037 -0.105 0.000 0.620 49 A CB -0.346 18.617 19.000 -0.061 0.000 0.822 49 A HN 0.105 nan 8.150 nan 0.000 0.443 50 M N -0.396 119.038 119.600 -0.277 0.000 2.229 50 M HA -0.099 4.381 4.480 0.000 0.000 0.264 50 M C 2.132 178.223 176.300 -0.349 0.000 1.063 50 M CA 1.033 56.108 55.300 -0.376 0.000 1.114 50 M CB -1.492 30.771 32.600 -0.562 0.000 1.387 50 M HN 0.424 nan 8.290 nan 0.000 0.420 51 Q N 0.329 119.879 119.800 -0.416 0.000 2.084 51 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 51 Q C 2.121 177.995 176.000 -0.211 0.000 0.978 51 Q CA 1.401 56.991 55.803 -0.355 0.000 0.844 51 Q CB -0.461 28.014 28.738 -0.439 0.000 0.898 51 Q HN 0.563 nan 8.270 nan 0.000 0.426 52 K N 0.318 120.612 120.400 -0.177 0.000 2.057 52 K HA -0.050 4.270 4.320 0.000 0.000 0.206 52 K C 2.203 178.735 176.600 -0.112 0.000 1.050 52 K CA 0.899 57.115 56.287 -0.118 0.000 0.935 52 K CB 0.025 32.469 32.500 -0.093 0.000 0.715 52 K HN 0.107 nan 8.250 nan 0.000 0.439 53 M N 0.136 119.655 119.600 -0.135 0.000 2.117 53 M HA -0.160 4.320 4.480 0.000 0.000 0.262 53 M C 2.349 178.586 176.300 -0.105 0.000 1.065 53 M CA 1.645 56.875 55.300 -0.117 0.000 1.114 53 M CB -0.320 32.198 32.600 -0.137 0.000 1.361 53 M HN 0.272 nan 8.290 nan 0.000 0.408 54 A N 0.467 123.210 122.820 -0.129 0.000 1.877 54 A HA -0.053 4.268 4.320 0.000 0.000 0.216 54 A C 2.378 179.915 177.584 -0.079 0.000 1.186 54 A CA 1.947 53.920 52.037 -0.106 0.000 0.620 54 A CB -0.922 17.999 19.000 -0.131 0.000 0.822 54 A HN 0.499 nan 8.150 nan 0.000 0.443 55 A N -0.435 122.335 122.820 -0.082 0.000 1.933 55 A HA -0.126 4.195 4.320 0.000 0.000 0.218 55 A C 1.538 179.094 177.584 -0.046 0.000 1.175 55 A CA 1.831 53.833 52.037 -0.060 0.000 0.628 55 A CB -0.366 18.598 19.000 -0.059 0.000 0.814 55 A HN 0.429 nan 8.150 nan 0.000 0.444 56 D N -0.875 119.495 120.400 -0.049 0.000 2.360 56 D HA 0.076 4.716 4.640 0.000 0.000 0.210 56 D C -0.348 175.934 176.300 -0.030 0.000 1.047 56 D CA 0.198 54.176 54.000 -0.037 0.000 0.854 56 D CB -0.394 40.383 40.800 -0.038 0.000 0.936 56 D HN 0.567 nan 8.370 nan 0.000 0.514 57 N N 0.440 119.119 118.700 -0.034 0.000 2.727 57 N HA -0.175 4.565 4.740 0.000 0.000 0.251 57 N C -0.439 175.063 175.510 -0.013 0.000 1.040 57 N CA 0.443 53.479 53.050 -0.024 0.000 0.712 57 N CB -1.353 37.124 38.487 -0.016 0.000 0.912 57 N HN 0.451 nan 8.380 nan 0.000 0.545 58 I N -5.704 114.854 120.570 -0.021 0.000 3.145 58 I HA 0.811 4.981 4.170 0.000 0.000 0.313 58 I C 0.968 177.078 176.117 -0.012 0.000 1.122 58 I CA -0.992 60.306 61.300 -0.004 0.000 0.987 58 I CB 1.961 39.949 38.000 -0.020 0.000 1.236 58 I HN -0.046 nan 8.210 nan 0.000 0.453 59 G N 1.082 109.895 108.800 0.022 0.000 3.228 59 G HA2 0.709 4.669 3.960 0.000 0.000 0.245 59 G HA3 0.709 4.669 3.960 0.000 0.000 0.245 59 G C 0.027 174.823 174.900 -0.173 0.000 1.051 59 G CA 0.396 45.507 45.100 0.018 0.000 0.809 59 G HN 0.994 nan 8.290 nan 0.000 0.531 60 A N -0.051 122.575 122.820 -0.324 0.000 2.572 60 A HA 0.830 5.151 4.320 0.000 0.000 0.295 60 A C -1.697 175.749 177.584 -0.229 0.000 1.072 60 A CA -0.502 51.281 52.037 -0.425 0.000 0.691 60 A CB 1.376 19.813 19.000 -0.940 0.000 1.291 60 A HN 0.174 nan 8.150 nan 0.000 0.404 61 L N 1.864 122.988 121.223 -0.164 0.000 2.386 61 L HA 0.443 4.783 4.340 0.000 0.000 0.271 61 L C -0.861 175.960 176.870 -0.081 0.000 0.993 61 L CA -0.902 53.876 54.840 -0.104 0.000 0.819 61 L CB 1.796 43.808 42.059 -0.078 0.000 1.294 61 L HN 0.505 nan 8.230 nan 0.000 0.414 62 L N 3.547 124.733 121.223 -0.062 0.000 2.367 62 L HA 0.293 4.633 4.340 0.000 0.000 0.275 62 L C -0.050 176.801 176.870 -0.033 0.000 1.129 62 L CA -0.130 54.684 54.840 -0.043 0.000 0.839 62 L CB 1.317 43.353 42.059 -0.037 0.000 1.133 62 L HN 0.275 nan 8.230 nan 0.000 0.453 63 V N 5.215 125.115 119.914 -0.023 0.000 2.328 63 V HA 0.416 4.536 4.120 0.000 0.000 0.278 63 V C 0.395 176.480 176.094 -0.015 0.000 1.021 63 V CA -0.503 61.787 62.300 -0.016 0.000 0.838 63 V CB 1.339 33.157 31.823 -0.007 0.000 0.999 63 V HN 0.625 nan 8.190 nan 0.000 0.447 64 M N 3.990 123.581 119.600 -0.016 0.000 2.528 64 M HA 0.596 5.076 4.480 0.000 0.000 0.321 64 M C -0.090 176.203 176.300 -0.011 0.000 1.153 64 M CA -0.826 54.464 55.300 -0.017 0.000 0.951 64 M CB 1.688 34.276 32.600 -0.021 0.000 1.705 64 M HN 0.546 nan 8.290 nan 0.000 0.451 65 K N 1.457 121.850 120.400 -0.011 0.000 2.521 65 K HA 0.590 4.910 4.320 0.000 0.000 0.248 65 K C -0.108 176.486 176.600 -0.010 0.000 0.978 65 K CA -0.513 55.770 56.287 -0.008 0.000 0.947 65 K CB 0.026 32.523 32.500 -0.004 0.000 1.165 65 K HN 0.794 nan 8.250 nan 0.000 0.445 66 D N 1.070 121.464 120.400 -0.010 0.000 3.771 66 D HA -0.247 4.394 4.640 0.000 0.000 0.145 66 D C 0.939 177.229 176.300 -0.016 0.000 0.892 66 D CA 2.149 56.142 54.000 -0.011 0.000 1.080 66 D CB -0.485 40.309 40.800 -0.009 0.000 0.498 66 D HN 0.723 nan 8.370 nan 0.000 0.499 67 E N 0.481 120.670 120.200 -0.018 0.000 2.435 67 E HA -0.030 4.320 4.350 0.000 0.000 0.195 67 E C 0.511 177.090 176.600 -0.036 0.000 1.029 67 E CA 0.204 56.588 56.400 -0.026 0.000 0.865 67 E CB 0.179 29.864 29.700 -0.025 0.000 0.833 67 E HN 0.054 nan 8.360 nan 0.000 0.510 68 K N 1.773 122.157 120.400 -0.027 0.000 2.339 68 K HA 0.082 4.402 4.320 0.000 0.000 0.286 68 K C -0.708 175.872 176.600 -0.033 0.000 1.050 68 K CA -0.273 55.996 56.287 -0.029 0.000 0.956 68 K CB 0.537 33.028 32.500 -0.015 0.000 0.990 68 K HN -0.095 nan 8.250 nan 0.000 0.475 69 L N 7.018 128.212 121.223 -0.047 0.000 2.363 69 L HA 0.140 4.481 4.340 0.000 0.000 0.286 69 L C 0.501 177.364 176.870 -0.012 0.000 1.106 69 L CA 0.222 55.037 54.840 -0.041 0.000 0.859 69 L CB 0.604 42.618 42.059 -0.075 0.000 1.223 69 L HN 0.675 nan 8.230 nan 0.000 0.446 70 V N 2.249 122.160 119.914 -0.005 0.000 3.354 70 V HA 0.670 4.791 4.120 0.000 0.000 0.258 70 V C 0.842 176.943 176.094 0.012 0.000 1.159 70 V CA 0.797 63.100 62.300 0.006 0.000 1.125 70 V CB -0.738 31.087 31.823 0.004 0.000 0.774 70 V HN 0.811 nan 8.190 nan 0.000 0.464 71 G N -0.759 108.046 108.800 0.009 0.000 2.495 71 G HA2 0.588 4.548 3.960 0.000 0.000 0.294 71 G HA3 0.588 4.548 3.960 0.000 0.000 0.294 71 G C -1.999 172.906 174.900 0.008 0.000 1.397 71 G CA -0.244 44.865 45.100 0.015 0.000 0.790 71 G HN 0.311 nan 8.290 nan 0.000 0.486 72 I N -0.061 120.515 120.570 0.010 0.000 2.533 72 I HA 0.646 4.816 4.170 0.000 0.000 0.290 72 I C -1.478 174.633 176.117 -0.009 0.000 1.056 72 I CA -1.126 60.169 61.300 -0.008 0.000 1.057 72 I CB 1.867 39.867 38.000 0.000 0.000 1.240 72 I HN 0.519 nan 8.210 nan 0.000 0.423 73 L N 8.180 129.385 121.223 -0.029 0.000 2.272 73 L HA 0.642 4.982 4.340 0.000 0.000 0.289 73 L C -0.164 176.678 176.870 -0.047 0.000 1.032 73 L CA 0.336 55.167 54.840 -0.014 0.000 0.810 73 L CB 1.432 43.486 42.059 -0.009 0.000 1.205 73 L HN 0.733 nan 8.230 nan 0.000 0.422 74 T N -0.356 114.196 114.554 -0.003 0.000 2.930 74 T HA 0.426 4.776 4.350 0.000 0.000 0.290 74 T C 0.744 175.485 174.700 0.069 0.000 1.052 74 T CA -0.637 61.458 62.100 -0.007 0.000 1.017 74 T CB 1.233 70.128 68.868 0.046 0.000 1.137 74 T HN 0.656 nan 8.240 nan 0.000 0.511 75 E N 0.026 120.270 120.200 0.074 0.000 2.130 75 E HA -0.218 4.132 4.350 0.000 0.000 0.196 75 E C 2.158 178.863 176.600 0.175 0.000 0.998 75 E CA 1.153 57.628 56.400 0.126 0.000 0.806 75 E CB -0.059 29.702 29.700 0.102 0.000 0.738 75 E HN 0.609 nan 8.360 nan 0.000 0.459 76 R N 0.861 121.445 120.500 0.139 0.000 2.075 76 R HA -0.145 4.195 4.340 0.000 0.000 0.232 76 R C 1.737 178.105 176.300 0.113 0.000 1.126 76 R CA 1.624 57.795 56.100 0.119 0.000 0.963 76 R CB 0.076 30.433 30.300 0.096 0.000 0.858 76 R HN 0.068 nan 8.270 nan 0.000 0.435 77 D N -0.020 120.446 120.400 0.111 0.000 2.116 77 D HA -0.226 4.414 4.640 0.000 0.000 0.193 77 D C 1.578 177.951 176.300 0.122 0.000 0.998 77 D CA 1.323 55.380 54.000 0.095 0.000 0.836 77 D CB -0.313 40.542 40.800 0.091 0.000 0.951 77 D HN 0.201 nan 8.370 nan 0.000 0.449 78 F N 1.653 121.625 119.950 0.037 0.000 2.134 78 F HA -0.162 4.365 4.527 0.000 0.000 0.299 78 F C 2.467 178.327 175.800 0.100 0.000 1.097 78 F CA 1.244 59.276 58.000 0.053 0.000 1.264 78 F CB -0.124 38.900 39.000 0.041 0.000 1.001 78 F HN -0.179 nan 8.300 nan 0.000 0.479 79 S N 0.077 115.871 115.700 0.157 0.000 2.453 79 S HA -0.048 4.422 4.470 0.000 0.000 0.231 79 S C 1.908 176.597 174.600 0.148 0.000 1.005 79 S CA 0.559 58.833 58.200 0.122 0.000 0.949 79 S CB -0.164 63.130 63.200 0.155 0.000 0.774 79 S HN 0.317 nan 8.310 nan 0.000 0.510 80 R N 0.916 121.459 120.500 0.072 0.000 2.206 80 R HA 0.252 4.592 4.340 0.000 0.000 0.198 80 R C 1.479 177.695 176.300 -0.140 0.000 0.986 80 R CA 0.663 56.782 56.100 0.031 0.000 1.029 80 R CB -0.030 30.281 30.300 0.017 0.000 0.966 80 R HN 0.348 nan 8.270 nan 0.000 0.487 81 K N -0.147 120.147 120.400 -0.177 0.000 2.387 81 K HA 0.085 4.405 4.320 0.000 0.000 0.197 81 K C 1.970 178.367 176.600 -0.338 0.000 1.127 81 K CA 0.700 56.839 56.287 -0.246 0.000 0.950 81 K CB 0.399 32.828 32.500 -0.119 0.000 1.017 81 K HN 0.021 nan 8.250 nan 0.000 0.519 82 S N 1.373 116.868 115.700 -0.342 0.000 2.368 82 S HA -0.213 4.258 4.470 0.000 0.000 0.224 82 S C 2.267 176.729 174.600 -0.231 0.000 1.029 82 S CA 1.159 59.170 58.200 -0.316 0.000 0.988 82 S CB -0.713 62.084 63.200 -0.673 0.000 0.838 82 S HN 0.476 nan 8.310 nan 0.000 0.462 83 Y N 1.144 121.299 120.300 -0.241 0.000 2.516 83 Y HA 0.416 4.966 4.550 0.000 0.000 0.291 83 Y C 1.809 177.657 175.900 -0.087 0.000 1.131 83 Y CA -0.079 57.934 58.100 -0.145 0.000 1.281 83 Y CB -0.619 37.759 38.460 -0.137 0.000 1.013 83 Y HN 0.159 nan 8.280 nan 0.000 0.554 84 L N 0.508 121.358 121.223 -0.621 0.000 2.395 84 L HA 0.078 4.418 4.340 0.000 0.000 0.218 84 L C 0.771 177.528 176.870 -0.189 0.000 1.130 84 L CA 0.082 54.679 54.840 -0.404 0.000 0.826 84 L CB -0.176 41.585 42.059 -0.496 0.000 0.941 84 L HN 0.199 nan 8.230 nan 0.000 0.451 85 L N 0.219 121.350 121.223 -0.155 0.000 2.452 85 L HA -0.012 4.329 4.340 0.000 0.000 0.267 85 L C 0.537 177.380 176.870 -0.045 0.000 1.188 85 L CA -0.020 54.770 54.840 -0.084 0.000 0.821 85 L CB 0.384 42.405 42.059 -0.063 0.000 1.102 85 L HN -0.069 nan 8.230 nan 0.000 0.470 86 D N 2.322 122.704 120.400 -0.030 0.000 3.134 86 D HA 0.178 4.819 4.640 0.000 0.000 0.248 86 D C -0.746 175.551 176.300 -0.005 0.000 1.273 86 D CA -0.117 53.874 54.000 -0.015 0.000 0.904 86 D CB -0.131 40.661 40.800 -0.014 0.000 1.089 86 D HN 0.467 nan 8.370 nan 0.000 0.478 87 K N -1.071 119.330 120.400 0.000 0.000 2.639 87 K HA 0.467 4.787 4.320 0.000 0.000 0.279 87 K C -3.113 173.501 176.600 0.023 0.000 0.976 87 K CA -1.382 54.911 56.287 0.010 0.000 0.861 87 K CB 0.686 33.192 32.500 0.011 0.000 1.436 87 K HN -0.241 nan 8.250 nan 0.000 0.400 88 P HA 0.004 nan 4.420 nan 0.000 0.274 88 P C 1.172 178.517 177.300 0.074 0.000 1.246 88 P CA -0.634 62.495 63.100 0.049 0.000 0.795 88 P CB 0.875 32.595 31.700 0.034 0.000 1.006 89 V N -0.332 119.656 119.914 0.123 0.000 2.407 89 V HA -0.220 3.901 4.120 0.000 0.000 0.248 89 V C 1.929 178.128 176.094 0.174 0.000 1.055 89 V CA 1.522 63.937 62.300 0.192 0.000 1.049 89 V CB -1.425 30.591 31.823 0.323 0.000 0.662 89 V HN 0.424 nan 8.190 nan 0.000 0.455 90 K N 0.054 120.519 120.400 0.108 0.000 2.362 90 K HA -0.079 4.242 4.320 0.000 0.000 0.200 90 K C 1.226 177.846 176.600 0.033 0.000 1.046 90 K CA 1.303 57.614 56.287 0.040 0.000 0.952 90 K CB -0.159 32.258 32.500 -0.138 0.000 0.753 90 K HN 0.507 nan 8.250 nan 0.000 0.466 91 D N 0.075 120.497 120.400 0.038 0.000 2.349 91 D HA 0.016 4.656 4.640 0.000 0.000 0.214 91 D C -0.271 176.052 176.300 0.040 0.000 1.063 91 D CA 0.446 54.463 54.000 0.028 0.000 0.847 91 D CB 0.629 41.439 40.800 0.016 0.000 0.933 91 D HN -0.054 nan 8.370 nan 0.000 0.513 92 T N 0.950 115.542 114.554 0.063 0.000 2.795 92 T HA 0.346 4.696 4.350 0.000 0.000 0.282 92 T C 0.257 174.999 174.700 0.070 0.000 0.980 92 T CA -0.613 61.525 62.100 0.064 0.000 1.012 92 T CB 2.071 70.988 68.868 0.080 0.000 0.936 92 T HN -0.109 nan 8.240 nan 0.000 0.457 93 Q N 1.520 121.351 119.800 0.051 0.000 2.230 93 Q HA 0.327 4.667 4.340 0.000 0.000 0.248 93 Q C 1.223 177.253 176.000 0.049 0.000 0.915 93 Q CA -0.674 55.157 55.803 0.047 0.000 0.900 93 Q CB 1.479 30.236 28.738 0.032 0.000 1.229 93 Q HN 0.403 nan 8.270 nan 0.000 0.439 94 V N 2.796 122.737 119.914 0.046 0.000 2.278 94 V HA -0.382 3.738 4.120 0.000 0.000 0.251 94 V C 2.171 178.285 176.094 0.034 0.000 1.062 94 V CA 2.542 64.867 62.300 0.042 0.000 1.038 94 V CB -0.771 31.068 31.823 0.026 0.000 0.646 94 V HN 0.848 nan 8.190 nan 0.000 0.447 95 K N 0.322 120.737 120.400 0.025 0.000 2.281 95 K HA -0.232 4.088 4.320 0.000 0.000 0.203 95 K C 1.708 178.319 176.600 0.018 0.000 1.046 95 K CA 2.020 58.319 56.287 0.019 0.000 0.938 95 K CB -0.407 32.102 32.500 0.014 0.000 0.737 95 K HN 0.561 nan 8.250 nan 0.000 0.458 96 E N 1.034 121.247 120.200 0.022 0.000 2.150 96 E HA -0.111 4.239 4.350 0.000 0.000 0.193 96 E C 1.967 178.574 176.600 0.012 0.000 0.985 96 E CA 1.513 57.922 56.400 0.015 0.000 0.814 96 E CB -0.137 29.573 29.700 0.016 0.000 0.752 96 E HN 0.704 nan 8.360 nan 0.000 0.466 97 I N -2.124 118.462 120.570 0.025 0.000 4.327 97 I HA 0.201 4.372 4.170 0.000 0.000 0.331 97 I C 0.888 177.025 176.117 0.034 0.000 1.348 97 I CA -0.564 60.751 61.300 0.025 0.000 1.152 97 I CB 0.169 38.192 38.000 0.039 0.000 1.151 97 I HN -0.111 nan 8.210 nan 0.000 0.410 98 M N 1.444 121.063 119.600 0.033 0.000 2.240 98 M HA 0.294 4.774 4.480 0.000 0.000 0.317 98 M C -0.256 176.059 176.300 0.024 0.000 1.087 98 M CA 0.683 56.001 55.300 0.029 0.000 1.176 98 M CB 0.087 32.700 32.600 0.021 0.000 1.439 98 M HN -0.034 nan 8.290 nan 0.000 0.452 99 T N 2.778 117.348 114.554 0.026 0.000 2.737 99 T HA 0.252 4.602 4.350 0.000 0.000 0.296 99 T C 1.076 175.792 174.700 0.027 0.000 0.922 99 T CA -0.342 61.775 62.100 0.028 0.000 1.079 99 T CB 0.483 69.372 68.868 0.036 0.000 0.892 99 T HN 0.664 nan 8.240 nan 0.000 0.514 100 R N 1.864 122.378 120.500 0.024 0.000 2.161 100 R HA 0.055 4.395 4.340 0.000 0.000 0.213 100 R C 1.275 177.595 176.300 0.035 0.000 1.055 100 R CA 0.495 56.611 56.100 0.026 0.000 0.996 100 R CB 0.264 30.576 30.300 0.020 0.000 0.901 100 R HN 0.558 nan 8.270 nan 0.000 0.456 101 Q N 1.754 121.575 119.800 0.034 0.000 2.441 101 Q HA 0.178 4.518 4.340 0.000 0.000 0.234 101 Q C -1.399 174.631 176.000 0.049 0.000 1.078 101 Q CA -0.184 55.642 55.803 0.038 0.000 0.907 101 Q CB 0.926 29.679 28.738 0.025 0.000 1.269 101 Q HN -0.046 nan 8.270 nan 0.000 0.502 102 V N 3.318 123.277 119.914 0.075 0.000 2.311 102 V HA 0.459 4.579 4.120 0.000 0.000 0.275 102 V C 0.268 176.441 176.094 0.131 0.000 1.022 102 V CA -0.849 61.511 62.300 0.101 0.000 0.830 102 V CB 0.810 32.700 31.823 0.112 0.000 1.012 102 V HN 0.818 nan 8.190 nan 0.000 0.452 103 A N 5.806 128.670 122.820 0.074 0.000 2.477 103 A HA 0.621 4.941 4.320 0.000 0.000 0.246 103 A C -0.471 177.174 177.584 0.103 0.000 1.078 103 A CA 0.170 52.216 52.037 0.016 0.000 0.770 103 A CB -0.010 18.987 19.000 -0.005 0.000 1.011 103 A HN 1.200 nan 8.150 nan 0.000 0.494 104 Y N -0.220 120.088 120.300 0.013 0.000 2.615 104 Y HA 0.684 5.235 4.550 0.000 0.000 0.341 104 Y C -0.483 175.422 175.900 0.008 0.000 1.089 104 Y CA -1.281 56.826 58.100 0.012 0.000 1.049 104 Y CB 0.755 39.221 38.460 0.010 0.000 1.296 104 Y HN 0.890 nan 8.280 nan 0.000 0.470 105 V N -0.607 119.462 119.914 0.259 0.000 3.019 105 V HA 0.931 5.051 4.120 0.000 0.000 0.317 105 V C -1.168 175.068 176.094 0.236 0.000 1.094 105 V CA -0.421 61.972 62.300 0.154 0.000 1.000 105 V CB 1.694 33.562 31.823 0.074 0.000 1.060 105 V HN 1.099 nan 8.190 nan 0.000 0.443 106 D N 0.367 120.856 120.400 0.149 0.000 2.781 106 D HA 0.374 5.014 4.640 0.000 0.000 0.295 106 D C 0.482 176.828 176.300 0.075 0.000 1.143 106 D CA -0.785 53.293 54.000 0.129 0.000 1.076 106 D CB 1.081 41.979 40.800 0.162 0.000 1.444 106 D HN 0.385 nan 8.370 nan 0.000 0.567 107 L N -0.449 120.813 121.223 0.064 0.000 2.610 107 L HA 0.160 4.500 4.340 0.000 0.000 0.232 107 L C 0.878 177.775 176.870 0.045 0.000 1.149 107 L CA 0.492 55.363 54.840 0.052 0.000 0.872 107 L CB -0.875 41.215 42.059 0.052 0.000 0.992 107 L HN 0.319 nan 8.230 nan 0.000 0.447 108 N N -0.467 118.260 118.700 0.044 0.000 2.398 108 N HA 0.003 4.743 4.740 0.000 0.000 0.188 108 N C 0.069 175.595 175.510 0.027 0.000 1.122 108 N CA -0.149 52.921 53.050 0.033 0.000 0.866 108 N CB 0.230 38.735 38.487 0.030 0.000 0.970 108 N HN 0.397 nan 8.380 nan 0.000 0.462 109 N N -0.287 118.432 118.700 0.031 0.000 2.476 109 N HA 0.289 5.029 4.740 0.000 0.000 0.276 109 N C -0.214 175.310 175.510 0.024 0.000 1.204 109 N CA -0.345 52.719 53.050 0.023 0.000 0.974 109 N CB 1.134 39.635 38.487 0.024 0.000 1.204 109 N HN -0.014 nan 8.380 nan 0.000 0.543 110 T N -2.345 112.220 114.554 0.018 0.000 2.926 110 T HA 0.254 4.604 4.350 0.000 0.000 0.289 110 T C 0.929 175.640 174.700 0.019 0.000 1.054 110 T CA -0.876 61.236 62.100 0.019 0.000 1.015 110 T CB 1.013 69.888 68.868 0.011 0.000 1.167 110 T HN 0.576 nan 8.240 nan 0.000 0.526 111 N N 0.816 119.530 118.700 0.023 0.000 2.205 111 N HA -0.228 4.512 4.740 0.000 0.000 0.186 111 N C 1.388 176.903 175.510 0.009 0.000 1.015 111 N CA 1.844 54.906 53.050 0.020 0.000 0.862 111 N CB -0.600 37.904 38.487 0.028 0.000 0.986 111 N HN 0.908 nan 8.380 nan 0.000 0.429 112 E N 0.693 120.896 120.200 0.006 0.000 2.051 112 E HA -0.204 4.147 4.350 0.000 0.000 0.192 112 E C 0.864 177.463 176.600 -0.001 0.000 0.991 112 E CA 1.458 57.859 56.400 0.001 0.000 0.799 112 E CB -0.047 29.653 29.700 -0.001 0.000 0.748 112 E HN 0.257 nan 8.360 nan 0.000 0.449 113 D N 0.307 120.707 120.400 -0.001 0.000 2.123 113 D HA -0.177 4.464 4.640 0.000 0.000 0.196 113 D C 2.137 178.434 176.300 -0.005 0.000 0.992 113 D CA 1.291 55.288 54.000 -0.005 0.000 0.833 113 D CB -0.704 40.094 40.800 -0.004 0.000 0.954 113 D HN 0.319 nan 8.370 nan 0.000 0.455 114 C N 0.043 119.343 119.300 0.000 0.000 2.432 114 C HA 0.036 4.496 4.460 0.000 0.000 0.277 114 C C 1.373 176.359 174.990 -0.006 0.000 1.249 114 C CA 0.433 59.451 59.018 -0.000 0.000 1.725 114 C CB -0.386 27.357 27.740 0.004 0.000 2.028 114 C HN 0.305 nan 8.230 nan 0.000 0.477 115 M N -4.257 115.339 119.600 -0.006 0.000 0.000 115 M HA 0.434 4.914 4.480 0.000 0.000 0.000 115 M C -0.395 nan 176.300 nan 0.000 0.000 115 M CA 0.415 55.710 55.300 -0.009 0.000 0.000 115 M CB 1.080 33.676 32.600 -0.007 0.000 0.000 115 M HN 0.006 nan 8.290 nan 0.000 0.000 116 A N -0.361 122.453 122.820 -0.009 0.000 0.000 116 A HA 0.158 4.478 4.320 0.000 0.000 0.000 116 A C 0.493 178.070 177.584 -0.012 0.000 0.000 116 A CA 0.309 52.340 52.037 -0.010 0.000 0.000 116 A CB -0.567 18.427 19.000 -0.010 0.000 0.000 116 A HN 0.637 nan 8.150 nan 0.000 0.000 117 L N 1.258 122.473 121.223 -0.013 0.000 2.056 117 L HA 0.131 4.472 4.340 0.000 0.000 0.207 117 L C 2.057 178.921 176.870 -0.011 0.000 1.078 117 L CA 2.285 57.117 54.840 -0.015 0.000 0.749 117 L CB -0.527 41.521 42.059 -0.018 0.000 0.901 117 L HN 0.514 nan 8.230 nan 0.000 0.433 118 I N -0.955 119.608 120.570 -0.012 0.000 2.163 118 I HA -0.351 3.820 4.170 0.000 0.000 0.243 118 I C 2.174 178.283 176.117 -0.014 0.000 1.085 118 I CA 1.894 63.184 61.300 -0.016 0.000 1.347 118 I CB -0.604 37.379 38.000 -0.027 0.000 1.044 118 I HN 0.297 nan 8.210 nan 0.000 0.408 119 T N -0.177 114.369 114.554 -0.013 0.000 2.737 119 T HA -0.150 4.200 4.350 0.000 0.000 0.265 119 T C 1.764 176.459 174.700 -0.007 0.000 1.038 119 T CA 1.349 63.443 62.100 -0.010 0.000 1.144 119 T CB -0.206 68.656 68.868 -0.010 0.000 0.866 119 T HN 0.382 nan 8.240 nan 0.000 0.434 120 E N 0.518 120.713 120.200 -0.008 0.000 2.072 120 E HA 0.025 4.375 4.350 0.000 0.000 0.190 120 E C 1.876 178.473 176.600 -0.005 0.000 0.982 120 E CA 0.833 57.229 56.400 -0.007 0.000 0.803 120 E CB -0.019 29.675 29.700 -0.009 0.000 0.755 120 E HN 0.258 nan 8.360 nan 0.000 0.453 121 M N -0.192 119.405 119.600 -0.005 0.000 2.502 121 M HA 0.135 4.615 4.480 0.000 0.000 0.243 121 M C -0.072 176.232 176.300 0.005 0.000 1.130 121 M CA 0.406 55.706 55.300 -0.001 0.000 1.055 121 M CB -0.203 32.396 32.600 -0.001 0.000 1.457 121 M HN -0.007 nan 8.290 nan 0.000 0.488 122 R N 0.474 120.976 120.500 0.003 0.000 3.336 122 R HA -0.104 4.236 4.340 0.000 0.000 0.260 122 R C -0.476 175.832 176.300 0.014 0.000 1.032 122 R CA 0.439 56.542 56.100 0.006 0.000 0.693 122 R CB -2.589 27.717 30.300 0.009 0.000 1.134 122 R HN 0.333 nan 8.270 nan 0.000 0.433 123 V N -3.272 116.649 119.914 0.012 0.000 2.555 123 V HA 0.458 4.578 4.120 0.000 0.000 0.302 123 V C 1.033 177.120 176.094 -0.013 0.000 1.038 123 V CA -0.990 61.326 62.300 0.027 0.000 0.887 123 V CB 2.075 33.926 31.823 0.046 0.000 0.991 123 V HN 0.188 nan 8.190 nan 0.000 0.434 124 R N 0.638 121.111 120.500 -0.045 0.000 2.280 124 R HA 0.289 4.630 4.340 0.000 0.000 0.195 124 R C -0.402 175.616 176.300 -0.469 0.000 0.935 124 R CA 0.286 56.239 56.100 -0.245 0.000 1.033 124 R CB 0.088 30.197 30.300 -0.319 0.000 0.964 124 R HN 0.883 nan 8.270 nan 0.000 0.489 125 H N -0.608 118.471 119.070 0.015 0.000 2.600 125 H HA 0.416 4.972 4.556 0.000 0.000 0.357 125 H C -1.091 174.251 175.328 0.024 0.000 1.106 125 H CA -0.606 55.451 56.048 0.015 0.000 1.193 125 H CB 1.849 31.620 29.762 0.014 0.000 1.594 125 H HN -0.149 nan 8.280 nan 0.000 0.526 126 L N 4.179 125.480 121.223 0.129 0.000 2.377 126 L HA 0.396 4.736 4.340 0.000 0.000 0.270 126 L C -2.613 174.317 176.870 0.101 0.000 0.991 126 L CA -2.185 52.719 54.840 0.106 0.000 0.851 126 L CB 1.810 43.910 42.059 0.069 0.000 1.218 126 L HN 0.382 nan 8.230 nan 0.000 0.420 127 P HA 0.022 nan 4.420 nan 0.000 0.266 127 P C -0.661 176.685 177.300 0.076 0.000 1.195 127 P CA -0.071 63.067 63.100 0.063 0.000 0.768 127 P CB 0.825 32.548 31.700 0.039 0.000 0.838 128 V N 4.623 124.548 119.914 0.019 0.000 2.370 128 V HA 0.291 4.411 4.120 0.000 0.000 0.283 128 V C 0.191 176.271 176.094 -0.025 0.000 1.023 128 V CA -0.386 61.927 62.300 0.020 0.000 0.857 128 V CB 1.012 32.824 31.823 -0.019 0.000 0.985 128 V HN 0.326 nan 8.190 nan 0.000 0.443 129 L N 4.066 125.278 121.223 -0.017 0.000 2.330 129 L HA 0.705 5.045 4.340 0.000 0.000 0.271 129 L C -0.463 176.405 176.870 -0.003 0.000 1.013 129 L CA -0.053 54.739 54.840 -0.081 0.000 0.816 129 L CB 1.820 43.714 42.059 -0.276 0.000 1.287 129 L HN 0.675 nan 8.230 nan 0.000 0.435 130 D N 0.599 120.994 120.400 -0.009 0.000 2.788 130 D HA 0.445 5.085 4.640 0.000 0.000 0.247 130 D C -0.000 176.305 176.300 0.008 0.000 1.236 130 D CA 0.788 54.800 54.000 0.019 0.000 0.898 130 D CB 1.352 42.172 40.800 0.034 0.000 1.401 130 D HN 0.710 nan 8.370 nan 0.000 0.549 131 D N 1.987 122.397 120.400 0.018 0.000 2.701 131 D HA 0.061 4.701 4.640 0.000 0.000 0.235 131 D C 1.203 177.501 176.300 -0.003 0.000 1.155 131 D CA 1.622 55.630 54.000 0.013 0.000 0.649 131 D CB -2.095 38.712 40.800 0.012 0.000 1.050 131 D HN 1.588 nan 8.370 nan 0.000 0.425 132 G N -1.574 107.214 108.800 -0.020 0.000 2.159 132 G HA2 -0.176 3.784 3.960 0.000 0.000 0.256 132 G HA3 -0.176 3.784 3.960 0.000 0.000 0.256 132 G C 0.276 175.131 174.900 -0.076 0.000 0.977 132 G CA 0.915 45.984 45.100 -0.050 0.000 0.652 132 G HN 1.251 nan 8.290 nan 0.000 0.531 133 K N 0.169 120.530 120.400 -0.065 0.000 2.270 133 K HA 0.607 4.927 4.320 0.000 0.000 0.255 133 K C 0.109 176.664 176.600 -0.075 0.000 0.936 133 K CA -0.984 55.267 56.287 -0.060 0.000 0.809 133 K CB 2.943 35.426 32.500 -0.028 0.000 1.131 133 K HN 0.010 nan 8.250 nan 0.000 0.427 134 V N 4.901 124.765 119.914 -0.083 0.000 2.479 134 V HA 0.012 4.133 4.120 0.000 0.000 0.281 134 V C 1.111 177.186 176.094 -0.030 0.000 1.031 134 V CA 0.312 62.566 62.300 -0.077 0.000 1.038 134 V CB -0.205 31.572 31.823 -0.078 0.000 0.981 134 V HN 0.774 nan 8.190 nan 0.000 0.478 135 I N 1.915 122.475 120.570 -0.017 0.000 4.227 135 I HA 0.748 4.918 4.170 0.000 0.000 0.334 135 I C 0.746 176.861 176.117 -0.003 0.000 1.341 135 I CA 0.339 61.659 61.300 0.033 0.000 1.123 135 I CB 0.618 38.672 38.000 0.089 0.000 1.097 135 I HN 0.644 nan 8.210 nan 0.000 0.399 136 G N 1.316 110.085 108.800 -0.052 0.000 2.341 136 G HA2 0.530 4.490 3.960 0.000 0.000 0.299 136 G HA3 0.530 4.490 3.960 0.000 0.000 0.299 136 G C -2.360 172.509 174.900 -0.052 0.000 1.274 136 G CA -0.544 44.505 45.100 -0.086 0.000 0.853 136 G HN 0.171 nan 8.290 nan 0.000 0.493 137 L N -0.455 120.741 121.223 -0.046 0.000 2.513 137 L HA 0.791 5.131 4.340 0.000 0.000 0.261 137 L C -1.583 175.288 176.870 0.001 0.000 0.945 137 L CA -0.814 54.026 54.840 -0.000 0.000 0.848 137 L CB 1.893 43.966 42.059 0.024 0.000 1.334 137 L HN 0.554 nan 8.230 nan 0.000 0.407 138 L N 3.729 124.963 121.223 0.018 0.000 2.329 138 L HA 0.692 5.032 4.340 0.000 0.000 0.279 138 L C -0.101 176.780 176.870 0.018 0.000 1.014 138 L CA -0.363 54.482 54.840 0.008 0.000 0.814 138 L CB 2.137 44.194 42.059 -0.004 0.000 1.257 138 L HN 0.763 nan 8.230 nan 0.000 0.424 139 S N 1.964 117.657 115.700 -0.011 0.000 2.689 139 S HA 0.433 4.904 4.470 0.000 0.000 0.306 139 S C 0.925 175.466 174.600 -0.099 0.000 1.104 139 S CA -0.809 57.335 58.200 -0.094 0.000 0.973 139 S CB 1.642 64.775 63.200 -0.112 0.000 1.121 139 S HN 0.696 nan 8.310 nan 0.000 0.523 140 I N 1.226 121.705 120.570 -0.151 0.000 2.194 140 I HA -0.096 4.074 4.170 0.000 0.000 0.246 140 I C 2.205 178.283 176.117 -0.065 0.000 1.093 140 I CA 2.137 63.379 61.300 -0.097 0.000 1.355 140 I CB -0.917 37.020 38.000 -0.106 0.000 1.046 140 I HN 0.933 nan 8.210 nan 0.000 0.413 141 G N 0.081 108.840 108.800 -0.069 0.000 2.442 141 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 141 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 141 G C 1.277 176.161 174.900 -0.027 0.000 1.141 141 G CA 1.086 46.163 45.100 -0.039 0.000 0.763 141 G HN 0.399 nan 8.290 nan 0.000 0.554 142 D N 0.352 120.735 120.400 -0.028 0.000 2.117 142 D HA -0.063 4.577 4.640 0.000 0.000 0.197 142 D C 2.532 178.822 176.300 -0.016 0.000 0.987 142 D CA 0.343 54.331 54.000 -0.020 0.000 0.829 142 D CB -0.097 40.690 40.800 -0.021 0.000 0.961 142 D HN 0.133 nan 8.370 nan 0.000 0.460 143 L N 0.763 121.975 121.223 -0.018 0.000 2.093 143 L HA -0.083 4.258 4.340 0.000 0.000 0.208 143 L C 2.533 179.399 176.870 -0.006 0.000 1.085 143 L CA 0.801 55.636 54.840 -0.009 0.000 0.755 143 L CB -0.905 41.146 42.059 -0.013 0.000 0.904 143 L HN -0.036 nan 8.230 nan 0.000 0.435 144 V N 0.073 119.980 119.914 -0.012 0.000 2.358 144 V HA -0.272 3.849 4.120 0.000 0.000 0.246 144 V C 2.616 178.708 176.094 -0.004 0.000 1.047 144 V CA 1.690 63.984 62.300 -0.009 0.000 1.035 144 V CB -0.519 31.297 31.823 -0.013 0.000 0.658 144 V HN 0.442 nan 8.190 nan 0.000 0.452 145 K N 0.476 120.873 120.400 -0.006 0.000 2.057 145 K HA -0.287 4.033 4.320 0.000 0.000 0.207 145 K C 1.925 178.527 176.600 0.004 0.000 1.049 145 K CA 2.258 58.544 56.287 -0.002 0.000 0.931 145 K CB -0.345 32.151 32.500 -0.006 0.000 0.714 145 K HN 0.547 nan 8.250 nan 0.000 0.440 146 D N -0.216 120.188 120.400 0.007 0.000 2.149 146 D HA -0.145 4.495 4.640 0.000 0.000 0.198 146 D C 1.665 177.980 176.300 0.025 0.000 0.990 146 D CA 1.434 55.447 54.000 0.023 0.000 0.839 146 D CB -0.049 40.770 40.800 0.032 0.000 0.948 146 D HN 0.357 nan 8.370 nan 0.000 0.460 147 A N 0.451 123.281 122.820 0.016 0.000 2.019 147 A HA -0.050 4.270 4.320 0.000 0.000 0.219 147 A C 2.233 179.824 177.584 0.011 0.000 1.164 147 A CA 1.318 53.363 52.037 0.013 0.000 0.644 147 A CB -0.892 18.112 19.000 0.006 0.000 0.805 147 A HN 0.602 nan 8.150 nan 0.000 0.449 148 I N -1.915 118.661 120.570 0.009 0.000 3.928 148 I HA 0.197 4.367 4.170 0.000 0.000 0.335 148 I C 0.787 176.910 176.117 0.010 0.000 1.325 148 I CA 0.176 61.480 61.300 0.008 0.000 1.107 148 I CB -0.168 37.834 38.000 0.004 0.000 1.014 148 I HN 0.225 nan 8.210 nan 0.000 0.400 149 S N 0.000 115.710 115.700 0.016 0.000 2.498 149 S HA 0.000 4.470 4.470 0.000 0.000 0.327 149 S CA 0.000 58.212 58.200 0.020 0.000 1.107 149 S CB 0.000 63.217 63.200 0.029 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517