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_A 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 0.000 176.323 176.300 0.038 0.000 1.140 23 M CA 0.000 55.313 55.300 0.023 0.000 0.988 23 M CB 0.000 32.611 32.600 0.019 0.000 1.302 24 K N 2.735 123.160 120.400 0.042 0.000 2.259 24 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 24 K C -0.344 176.288 176.600 0.054 0.000 0.936 24 K CA -0.810 55.520 56.287 0.071 0.000 0.810 24 K CB 2.389 34.930 32.500 0.068 0.000 1.143 24 K HN 0.755 nan 8.250 nan 0.000 0.427 25 T N -1.801 112.789 114.554 0.059 0.000 2.882 25 T HA 0.088 4.438 4.350 -0.000 0.000 0.287 25 T C 1.453 176.136 174.700 -0.028 0.000 1.014 25 T CA -0.836 61.249 62.100 -0.026 0.000 1.049 25 T CB 1.056 69.837 68.868 -0.144 0.000 1.001 25 T HN 0.185 nan 8.240 nan 0.000 0.525 26 V N 1.622 121.514 119.914 -0.036 0.000 2.392 26 V HA -0.149 3.971 4.120 -0.000 0.000 0.249 26 V C 2.853 178.922 176.094 -0.041 0.000 1.059 26 V CA 2.125 64.411 62.300 -0.023 0.000 1.051 26 V CB -0.889 30.929 31.823 -0.009 0.000 0.658 26 V HN 1.018 nan 8.190 nan 0.000 0.455 27 K N -0.726 119.614 120.400 -0.099 0.000 2.044 27 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 27 K C 2.203 178.774 176.600 -0.048 0.000 1.049 27 K CA 2.009 58.228 56.287 -0.115 0.000 0.927 27 K CB -0.209 32.141 32.500 -0.250 0.000 0.713 27 K HN 0.541 nan 8.250 nan 0.000 0.443 28 H N 0.446 119.530 119.070 0.024 0.000 2.428 28 H HA -0.039 4.517 4.556 -0.000 0.000 0.296 28 H C 2.184 177.511 175.328 -0.001 0.000 1.062 28 H CA 1.037 57.096 56.048 0.018 0.000 1.350 28 H CB -0.255 29.516 29.762 0.015 0.000 1.403 28 H HN 0.189 nan 8.280 nan 0.000 0.533 29 L N 0.078 121.355 121.223 0.089 0.000 2.046 29 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 29 L C 2.561 179.421 176.870 -0.017 0.000 1.077 29 L CA 0.816 55.674 54.840 0.030 0.000 0.747 29 L CB -0.397 41.669 42.059 0.011 0.000 0.896 29 L HN 0.190 nan 8.230 nan 0.000 0.432 30 L N -0.859 120.332 121.223 -0.055 0.000 2.093 30 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 30 L C 2.691 179.418 176.870 -0.238 0.000 1.085 30 L CA 1.222 55.945 54.840 -0.195 0.000 0.755 30 L CB -0.303 41.598 42.059 -0.263 0.000 0.904 30 L HN 0.371 nan 8.230 nan 0.000 0.435 31 Q N -0.300 119.482 119.800 -0.031 0.000 2.096 31 Q HA -0.257 4.083 4.340 -0.000 0.000 0.204 31 Q C 2.016 178.041 176.000 0.042 0.000 0.982 31 Q CA 1.669 57.527 55.803 0.093 0.000 0.850 31 Q CB -0.032 28.816 28.738 0.184 0.000 0.901 31 Q HN 0.535 nan 8.270 nan 0.000 0.422 32 E N 0.256 120.469 120.200 0.022 0.000 2.106 32 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 32 E C 1.887 178.484 176.600 -0.006 0.000 0.984 32 E CA 0.730 57.136 56.400 0.011 0.000 0.806 32 E CB 0.097 29.804 29.700 0.010 0.000 0.750 32 E HN 0.119 nan 8.360 nan 0.000 0.458 33 K N -0.006 120.374 120.400 -0.034 0.000 2.202 33 K HA 0.035 4.355 4.320 -0.000 0.000 0.201 33 K C 0.426 176.998 176.600 -0.046 0.000 1.051 33 K CA 1.139 57.402 56.287 -0.040 0.000 0.977 33 K CB 0.659 33.128 32.500 -0.051 0.000 0.792 33 K HN 0.165 nan 8.250 nan 0.000 0.469 34 G N 0.308 109.053 108.800 -0.091 0.000 2.459 34 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.685 34 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.685 34 G C -0.935 173.852 174.900 -0.187 0.000 1.303 34 G CA -0.618 44.449 45.100 -0.056 0.000 0.907 34 G HN 0.422 nan 8.290 nan 0.000 0.632 35 H N -0.079 118.999 119.070 0.013 0.000 2.487 35 H HA 0.363 4.919 4.556 0.000 0.000 0.290 35 H C 1.238 176.569 175.328 0.005 0.000 1.081 35 H CA 0.615 56.668 56.048 0.010 0.000 1.116 35 H CB 0.444 30.211 29.762 0.008 0.000 1.560 35 H HN 0.536 nan 8.280 nan 0.000 0.548 36 T N 1.174 115.767 114.554 0.066 0.000 2.928 36 T HA 0.178 4.528 4.350 -0.000 0.000 0.305 36 T C 0.180 174.895 174.700 0.025 0.000 1.035 36 T CA 0.022 62.146 62.100 0.040 0.000 1.145 36 T CB 0.988 69.868 68.868 0.020 0.000 0.963 36 T HN -0.011 nan 8.240 nan 0.000 0.545 37 V N 4.718 124.644 119.914 0.020 0.000 2.380 37 V HA 0.274 4.394 4.120 -0.000 0.000 0.286 37 V C -0.117 175.975 176.094 -0.005 0.000 1.015 37 V CA -0.804 61.500 62.300 0.007 0.000 0.834 37 V CB 1.601 33.430 31.823 0.009 0.000 1.009 37 V HN 0.732 nan 8.190 nan 0.000 0.428 38 V N 4.488 124.393 119.914 -0.015 0.000 2.383 38 V HA 0.849 4.969 4.120 -0.000 0.000 0.275 38 V C 0.528 176.602 176.094 -0.033 0.000 1.036 38 V CA -0.106 62.179 62.300 -0.024 0.000 0.889 38 V CB 1.152 32.956 31.823 -0.031 0.000 0.985 38 V HN 0.937 nan 8.190 nan 0.000 0.459 39 A N 5.150 127.953 122.820 -0.029 0.000 2.435 39 A HA 1.015 5.335 4.320 -0.000 0.000 0.296 39 A C -1.138 176.429 177.584 -0.028 0.000 1.147 39 A CA -0.688 51.332 52.037 -0.028 0.000 0.775 39 A CB 1.862 20.849 19.000 -0.021 0.000 1.340 39 A HN 0.771 nan 8.150 nan 0.000 0.427 40 I N -1.409 119.147 120.570 -0.024 0.000 3.004 40 I HA 0.612 4.782 4.170 -0.000 0.000 0.305 40 I C 0.282 176.393 176.117 -0.011 0.000 1.312 40 I CA 0.003 61.291 61.300 -0.019 0.000 0.992 40 I CB 2.178 40.164 38.000 -0.024 0.000 1.282 40 I HN 0.909 nan 8.210 nan 0.000 0.449 41 G N 4.379 113.176 108.800 -0.004 0.000 2.448 41 G HA2 0.451 4.411 3.960 -0.000 0.000 0.285 41 G HA3 0.451 4.411 3.960 -0.000 0.000 0.285 41 G C -2.064 172.838 174.900 0.004 0.000 1.176 41 G CA -0.996 44.104 45.100 -0.000 0.000 0.852 41 G HN 0.513 nan 8.290 nan 0.000 0.530 42 P HA -0.056 nan 4.420 nan 0.000 0.220 42 P C 0.411 177.720 177.300 0.014 0.000 1.148 42 P CA 0.959 64.065 63.100 0.009 0.000 0.803 42 P CB 0.462 32.166 31.700 0.007 0.000 0.782 43 D N -0.980 119.428 120.400 0.013 0.000 2.339 43 D HA 0.016 4.656 4.640 -0.000 0.000 0.217 43 D C 0.710 177.023 176.300 0.023 0.000 1.050 43 D CA 0.349 54.359 54.000 0.017 0.000 0.856 43 D CB -0.344 40.464 40.800 0.013 0.000 0.922 43 D HN 0.148 nan 8.370 nan 0.000 0.518 44 D N 0.683 121.097 120.400 0.024 0.000 2.360 44 D HA 0.039 4.679 4.640 -0.000 0.000 0.242 44 D C 0.314 176.643 176.300 0.048 0.000 1.184 44 D CA 0.021 54.040 54.000 0.033 0.000 0.930 44 D CB 1.001 41.816 40.800 0.025 0.000 1.161 44 D HN -0.010 nan 8.370 nan 0.000 0.447 45 S N 0.063 115.804 115.700 0.070 0.000 2.580 45 S HA 0.124 4.594 4.470 -0.000 0.000 0.274 45 S C 1.486 176.150 174.600 0.106 0.000 1.329 45 S CA -0.893 57.368 58.200 0.101 0.000 1.036 45 S CB 1.398 64.684 63.200 0.144 0.000 0.919 45 S HN 0.262 nan 8.310 nan 0.000 0.515 46 V N 2.044 122.034 119.914 0.127 0.000 2.392 46 V HA -0.143 3.977 4.120 -0.000 0.000 0.249 46 V C 1.864 178.023 176.094 0.110 0.000 1.059 46 V CA 2.174 64.553 62.300 0.131 0.000 1.051 46 V CB -1.334 30.615 31.823 0.210 0.000 0.658 46 V HN 0.912 nan 8.190 nan 0.000 0.455 47 F N 1.973 121.943 119.950 0.034 0.000 2.065 47 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 47 F C 2.347 178.131 175.800 -0.027 0.000 1.112 47 F CA 2.249 60.252 58.000 0.004 0.000 1.212 47 F CB -0.403 38.608 39.000 0.019 0.000 0.975 47 F HN 0.193 nan 8.300 nan 0.000 0.476 48 N N 0.691 119.436 118.700 0.076 0.000 2.166 48 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 48 N C 1.971 177.402 175.510 -0.132 0.000 1.019 48 N CA 1.404 54.429 53.050 -0.042 0.000 0.856 48 N CB -0.829 37.703 38.487 0.075 0.000 0.993 48 N HN 0.462 nan 8.380 nan 0.000 0.426 49 A N 1.110 123.873 122.820 -0.094 0.000 1.877 49 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 49 A C 2.108 179.574 177.584 -0.196 0.000 1.186 49 A CA 1.380 53.350 52.037 -0.111 0.000 0.620 49 A CB -0.306 18.657 19.000 -0.062 0.000 0.822 49 A HN 0.095 nan 8.150 nan 0.000 0.443 50 M N -0.431 118.997 119.600 -0.286 0.000 2.229 50 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 50 M C 2.093 178.178 176.300 -0.360 0.000 1.063 50 M CA 0.980 56.047 55.300 -0.389 0.000 1.114 50 M CB -1.441 30.807 32.600 -0.587 0.000 1.387 50 M HN 0.399 nan 8.290 nan 0.000 0.420 51 Q N 0.368 119.906 119.800 -0.435 0.000 2.084 51 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 51 Q C 2.113 177.977 176.000 -0.227 0.000 0.978 51 Q CA 1.405 56.977 55.803 -0.386 0.000 0.844 51 Q CB -0.447 27.982 28.738 -0.515 0.000 0.898 51 Q HN 0.553 nan 8.270 nan 0.000 0.426 52 K N 0.209 120.496 120.400 -0.189 0.000 2.057 52 K HA -0.035 4.285 4.320 -0.000 0.000 0.206 52 K C 2.186 178.717 176.600 -0.115 0.000 1.050 52 K CA 0.869 57.081 56.287 -0.124 0.000 0.935 52 K CB 0.034 32.475 32.500 -0.099 0.000 0.715 52 K HN 0.099 nan 8.250 nan 0.000 0.439 53 M N 0.049 119.567 119.600 -0.137 0.000 2.117 53 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 53 M C 2.332 178.569 176.300 -0.105 0.000 1.065 53 M CA 1.642 56.871 55.300 -0.119 0.000 1.114 53 M CB -0.291 32.224 32.600 -0.140 0.000 1.361 53 M HN 0.278 nan 8.290 nan 0.000 0.408 54 A N 0.383 123.124 122.820 -0.130 0.000 1.898 54 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 54 A C 2.379 179.916 177.584 -0.080 0.000 1.181 54 A CA 1.789 53.762 52.037 -0.107 0.000 0.620 54 A CB -0.858 18.064 19.000 -0.131 0.000 0.819 54 A HN 0.488 nan 8.150 nan 0.000 0.442 55 A N -0.240 122.530 122.820 -0.085 0.000 1.902 55 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 55 A C 1.558 179.115 177.584 -0.046 0.000 1.181 55 A CA 1.858 53.858 52.037 -0.061 0.000 0.623 55 A CB -0.388 18.575 19.000 -0.062 0.000 0.818 55 A HN 0.427 nan 8.150 nan 0.000 0.443 56 D N -1.174 119.197 120.400 -0.048 0.000 2.349 56 D HA 0.030 4.670 4.640 -0.000 0.000 0.214 56 D C 0.123 176.406 176.300 -0.027 0.000 1.063 56 D CA 0.180 54.160 54.000 -0.034 0.000 0.847 56 D CB -0.274 40.506 40.800 -0.034 0.000 0.933 56 D HN 0.358 nan 8.370 nan 0.000 0.513 57 N N 0.900 119.580 118.700 -0.033 0.000 2.688 57 N HA -0.189 4.551 4.740 -0.000 0.000 0.258 57 N C -0.641 174.862 175.510 -0.012 0.000 1.016 57 N CA 0.432 53.468 53.050 -0.024 0.000 0.747 57 N CB -1.330 37.148 38.487 -0.016 0.000 0.895 57 N HN 0.456 nan 8.380 nan 0.000 0.543 58 I N -4.491 116.067 120.570 -0.020 0.000 3.108 58 I HA 0.806 4.976 4.170 -0.000 0.000 0.312 58 I C 1.175 177.289 176.117 -0.006 0.000 1.095 58 I CA -0.720 60.580 61.300 -0.001 0.000 1.000 58 I CB 1.937 39.927 38.000 -0.017 0.000 1.229 58 I HN -0.045 nan 8.210 nan 0.000 0.454 59 G N 1.163 109.984 108.800 0.035 0.000 3.377 59 G HA2 0.712 4.672 3.960 -0.000 0.000 0.257 59 G HA3 0.712 4.672 3.960 -0.000 0.000 0.257 59 G C 0.010 174.813 174.900 -0.162 0.000 1.038 59 G CA 0.382 45.501 45.100 0.030 0.000 0.809 59 G HN 0.989 nan 8.290 nan 0.000 0.526 60 A N -0.045 122.581 122.820 -0.323 0.000 2.587 60 A HA 0.840 5.160 4.320 -0.000 0.000 0.293 60 A C -1.725 175.722 177.584 -0.227 0.000 1.087 60 A CA -0.514 51.267 52.037 -0.427 0.000 0.692 60 A CB 1.377 19.805 19.000 -0.953 0.000 1.291 60 A HN 0.190 nan 8.150 nan 0.000 0.407 61 L N 1.800 122.926 121.223 -0.161 0.000 2.410 61 L HA 0.415 4.755 4.340 -0.000 0.000 0.270 61 L C -0.924 175.900 176.870 -0.076 0.000 0.983 61 L CA -0.899 53.881 54.840 -0.100 0.000 0.822 61 L CB 1.817 43.831 42.059 -0.076 0.000 1.285 61 L HN 0.501 nan 8.230 nan 0.000 0.409 62 L N 3.701 124.890 121.223 -0.057 0.000 2.410 62 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 62 L C 0.031 176.883 176.870 -0.030 0.000 1.152 62 L CA -0.024 54.792 54.840 -0.038 0.000 0.855 62 L CB 1.178 43.218 42.059 -0.031 0.000 1.129 62 L HN 0.273 nan 8.230 nan 0.000 0.463 63 V N 5.414 125.315 119.914 -0.022 0.000 2.333 63 V HA 0.391 4.511 4.120 -0.000 0.000 0.274 63 V C 0.433 176.518 176.094 -0.015 0.000 1.028 63 V CA -0.452 61.839 62.300 -0.015 0.000 0.851 63 V CB 1.289 33.107 31.823 -0.007 0.000 1.000 63 V HN 0.613 nan 8.190 nan 0.000 0.456 64 M N 4.966 124.557 119.600 -0.015 0.000 2.383 64 M HA 0.572 5.052 4.480 -0.000 0.000 0.325 64 M C -0.650 175.643 176.300 -0.011 0.000 1.092 64 M CA -0.576 54.714 55.300 -0.016 0.000 0.961 64 M CB 1.822 34.411 32.600 -0.018 0.000 1.672 64 M HN 0.562 nan 8.290 nan 0.000 0.438 65 K N 2.150 122.543 120.400 -0.011 0.000 2.541 65 K HA 0.263 4.583 4.320 -0.000 0.000 0.250 65 K C -1.028 175.567 176.600 -0.009 0.000 0.950 65 K CA -0.241 56.042 56.287 -0.008 0.000 0.805 65 K CB 1.128 33.625 32.500 -0.005 0.000 1.166 65 K HN 0.685 nan 8.250 nan 0.000 0.430 66 D N 4.230 124.625 120.400 -0.008 0.000 2.686 66 D HA -0.174 4.466 4.640 -0.000 0.000 0.235 66 D C -0.449 175.844 176.300 -0.012 0.000 1.160 66 D CA 1.425 55.420 54.000 -0.008 0.000 0.645 66 D CB -0.352 40.444 40.800 -0.007 0.000 1.039 66 D HN 0.850 nan 8.370 nan 0.000 0.423 67 E N -4.569 115.622 120.200 -0.014 0.000 3.370 67 E HA -0.269 4.081 4.350 -0.000 0.000 0.291 67 E C 0.562 177.147 176.600 -0.025 0.000 0.916 67 E CA 1.820 58.209 56.400 -0.019 0.000 0.981 67 E CB -1.978 27.712 29.700 -0.017 0.000 1.498 67 E HN 0.796 nan 8.360 nan 0.000 0.452 68 K N 0.779 121.165 120.400 -0.023 0.000 2.235 68 K HA 0.545 4.865 4.320 -0.000 0.000 0.266 68 K C -0.118 176.464 176.600 -0.030 0.000 0.980 68 K CA -0.394 55.877 56.287 -0.027 0.000 0.849 68 K CB 1.018 33.506 32.500 -0.019 0.000 1.098 68 K HN 0.072 nan 8.250 nan 0.000 0.445 69 L N 4.182 125.379 121.223 -0.044 0.000 2.485 69 L HA 0.184 4.524 4.340 -0.000 0.000 0.279 69 L C 1.179 178.034 176.870 -0.025 0.000 1.124 69 L CA 0.225 55.040 54.840 -0.042 0.000 0.888 69 L CB 0.582 42.599 42.059 -0.070 0.000 1.217 69 L HN 0.611 nan 8.230 nan 0.000 0.464 70 V N 2.309 122.215 119.914 -0.013 0.000 3.644 70 V HA 0.732 4.852 4.120 -0.000 0.000 0.267 70 V C 0.808 176.904 176.094 0.005 0.000 1.277 70 V CA 0.664 62.963 62.300 -0.003 0.000 1.096 70 V CB -0.586 31.236 31.823 -0.002 0.000 0.828 70 V HN 0.851 nan 8.190 nan 0.000 0.446 71 G N -0.592 108.210 108.800 0.003 0.000 2.342 71 G HA2 0.552 4.512 3.960 -0.000 0.000 0.297 71 G HA3 0.552 4.512 3.960 -0.000 0.000 0.297 71 G C -2.047 172.856 174.900 0.005 0.000 1.313 71 G CA -0.181 44.925 45.100 0.011 0.000 0.830 71 G HN 0.324 nan 8.290 nan 0.000 0.506 72 I N -0.202 120.373 120.570 0.009 0.000 2.582 72 I HA 0.700 4.870 4.170 -0.000 0.000 0.292 72 I C -1.536 174.577 176.117 -0.007 0.000 1.066 72 I CA -1.201 60.095 61.300 -0.007 0.000 1.053 72 I CB 1.930 39.931 38.000 0.001 0.000 1.241 72 I HN 0.554 nan 8.210 nan 0.000 0.421 73 L N 7.972 129.178 121.223 -0.027 0.000 2.287 73 L HA 0.646 4.986 4.340 -0.000 0.000 0.287 73 L C -0.206 176.639 176.870 -0.040 0.000 1.022 73 L CA 0.281 55.115 54.840 -0.011 0.000 0.814 73 L CB 1.528 43.584 42.059 -0.005 0.000 1.217 73 L HN 0.742 nan 8.230 nan 0.000 0.420 74 T N -0.376 114.181 114.554 0.005 0.000 2.926 74 T HA 0.438 4.788 4.350 -0.000 0.000 0.289 74 T C 0.726 175.470 174.700 0.073 0.000 1.054 74 T CA -0.607 61.494 62.100 0.001 0.000 1.015 74 T CB 1.215 70.117 68.868 0.057 0.000 1.167 74 T HN 0.642 nan 8.240 nan 0.000 0.526 75 E N -0.202 120.048 120.200 0.083 0.000 2.160 75 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 75 E C 2.209 178.918 176.600 0.183 0.000 0.991 75 E CA 0.896 57.374 56.400 0.131 0.000 0.810 75 E CB -0.033 29.729 29.700 0.104 0.000 0.742 75 E HN 0.596 nan 8.360 nan 0.000 0.466 76 R N 0.908 121.494 120.500 0.144 0.000 2.075 76 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 76 R C 1.710 178.083 176.300 0.121 0.000 1.126 76 R CA 1.645 57.819 56.100 0.124 0.000 0.963 76 R CB 0.062 30.422 30.300 0.099 0.000 0.858 76 R HN 0.058 nan 8.270 nan 0.000 0.435 77 D N 0.025 120.496 120.400 0.119 0.000 2.106 77 D HA -0.229 4.411 4.640 -0.000 0.000 0.191 77 D C 1.595 177.976 176.300 0.135 0.000 0.997 77 D CA 1.382 55.444 54.000 0.104 0.000 0.834 77 D CB -0.335 40.522 40.800 0.096 0.000 0.956 77 D HN 0.197 nan 8.370 nan 0.000 0.448 78 F N 1.766 121.742 119.950 0.043 0.000 2.102 78 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 78 F C 2.470 178.334 175.800 0.106 0.000 1.105 78 F CA 1.358 59.393 58.000 0.059 0.000 1.239 78 F CB -0.185 38.842 39.000 0.044 0.000 0.991 78 F HN -0.174 nan 8.300 nan 0.000 0.474 79 S N 0.067 115.866 115.700 0.165 0.000 2.481 79 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 79 S C 1.872 176.564 174.600 0.153 0.000 0.996 79 S CA 0.529 58.796 58.200 0.113 0.000 0.942 79 S CB -0.183 63.106 63.200 0.149 0.000 0.768 79 S HN 0.320 nan 8.310 nan 0.000 0.520 80 R N 0.851 121.412 120.500 0.100 0.000 2.195 80 R HA 0.268 4.608 4.340 -0.000 0.000 0.197 80 R C 1.489 177.748 176.300 -0.069 0.000 0.990 80 R CA 0.625 56.774 56.100 0.082 0.000 1.048 80 R CB -0.018 30.309 30.300 0.045 0.000 0.997 80 R HN 0.342 nan 8.270 nan 0.000 0.502 81 K N -0.077 120.252 120.400 -0.119 0.000 2.387 81 K HA 0.084 4.404 4.320 -0.000 0.000 0.197 81 K C 1.961 178.388 176.600 -0.288 0.000 1.127 81 K CA 0.744 56.911 56.287 -0.199 0.000 0.950 81 K CB 0.370 32.815 32.500 -0.093 0.000 1.017 81 K HN 0.021 nan 8.250 nan 0.000 0.519 82 S N 1.421 116.940 115.700 -0.301 0.000 2.368 82 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 82 S C 2.255 176.716 174.600 -0.232 0.000 1.029 82 S CA 1.148 59.164 58.200 -0.306 0.000 0.988 82 S CB -0.724 62.064 63.200 -0.686 0.000 0.838 82 S HN 0.476 nan 8.310 nan 0.000 0.462 83 Y N 1.278 121.423 120.300 -0.258 0.000 2.571 83 Y HA 0.415 4.965 4.550 0.000 0.000 0.294 83 Y C 1.678 177.523 175.900 -0.092 0.000 1.141 83 Y CA -0.067 57.941 58.100 -0.154 0.000 1.308 83 Y CB -0.625 37.749 38.460 -0.143 0.000 1.002 83 Y HN 0.179 nan 8.280 nan 0.000 0.551 84 L N 0.604 121.429 121.223 -0.664 0.000 2.558 84 L HA 0.156 4.496 4.340 -0.000 0.000 0.225 84 L C 0.238 176.978 176.870 -0.217 0.000 1.128 84 L CA 0.035 54.596 54.840 -0.466 0.000 0.868 84 L CB -0.057 41.680 42.059 -0.538 0.000 1.006 84 L HN 0.175 nan 8.230 nan 0.000 0.454 85 L N 0.296 121.420 121.223 -0.166 0.000 2.292 85 L HA 0.132 4.472 4.340 -0.000 0.000 0.284 85 L C 0.280 177.122 176.870 -0.047 0.000 1.065 85 L CA -0.308 54.480 54.840 -0.087 0.000 0.806 85 L CB 0.997 43.017 42.059 -0.065 0.000 1.175 85 L HN -0.122 nan 8.230 nan 0.000 0.431 86 D N 3.678 124.059 120.400 -0.032 0.000 3.032 86 D HA 0.137 4.777 4.640 -0.000 0.000 0.241 86 D C -0.323 175.975 176.300 -0.004 0.000 1.196 86 D CA 0.350 54.341 54.000 -0.014 0.000 0.927 86 D CB -0.065 40.727 40.800 -0.013 0.000 1.129 86 D HN 0.338 nan 8.370 nan 0.000 0.458 87 K N 0.634 121.035 120.400 0.002 0.000 2.557 87 K HA 0.369 4.689 4.320 -0.000 0.000 0.261 87 K C -2.764 173.852 176.600 0.028 0.000 0.932 87 K CA -1.455 54.839 56.287 0.012 0.000 0.829 87 K CB 1.895 34.400 32.500 0.009 0.000 1.358 87 K HN -0.088 nan 8.250 nan 0.000 0.430 88 P HA 0.052 nan 4.420 nan 0.000 0.276 88 P C 0.940 178.291 177.300 0.085 0.000 1.252 88 P CA -0.603 62.529 63.100 0.055 0.000 0.802 88 P CB 0.849 32.568 31.700 0.032 0.000 1.035 89 V N -0.533 119.467 119.914 0.144 0.000 2.490 89 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 89 V C 1.935 178.144 176.094 0.192 0.000 1.061 89 V CA 1.548 63.980 62.300 0.220 0.000 1.064 89 V CB -1.524 30.511 31.823 0.353 0.000 0.670 89 V HN 0.423 nan 8.190 nan 0.000 0.461 90 K N 0.208 120.673 120.400 0.109 0.000 2.283 90 K HA -0.068 4.252 4.320 -0.000 0.000 0.202 90 K C 1.176 177.797 176.600 0.036 0.000 1.048 90 K CA 1.360 57.668 56.287 0.034 0.000 0.948 90 K CB -0.135 32.278 32.500 -0.145 0.000 0.742 90 K HN 0.496 nan 8.250 nan 0.000 0.458 91 D N 0.066 120.489 120.400 0.040 0.000 2.363 91 D HA 0.035 4.675 4.640 -0.000 0.000 0.214 91 D C -0.394 175.930 176.300 0.040 0.000 1.093 91 D CA 0.379 54.396 54.000 0.029 0.000 0.837 91 D CB 0.784 41.593 40.800 0.015 0.000 0.948 91 D HN -0.048 nan 8.370 nan 0.000 0.507 92 T N 0.771 115.363 114.554 0.064 0.000 2.823 92 T HA 0.361 4.711 4.350 -0.000 0.000 0.279 92 T C 0.215 174.956 174.700 0.069 0.000 0.998 92 T CA -0.636 61.501 62.100 0.063 0.000 0.994 92 T CB 2.405 71.320 68.868 0.079 0.000 0.960 92 T HN -0.139 nan 8.240 nan 0.000 0.448 93 Q N 1.361 121.191 119.800 0.050 0.000 2.227 93 Q HA 0.353 4.693 4.340 -0.000 0.000 0.245 93 Q C 1.144 177.173 176.000 0.049 0.000 0.926 93 Q CA -0.660 55.171 55.803 0.047 0.000 0.895 93 Q CB 1.611 30.368 28.738 0.032 0.000 1.230 93 Q HN 0.405 nan 8.270 nan 0.000 0.450 94 V N 2.614 122.556 119.914 0.046 0.000 2.324 94 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 94 V C 2.141 178.256 176.094 0.035 0.000 1.060 94 V CA 2.473 64.799 62.300 0.044 0.000 1.042 94 V CB -0.708 31.132 31.823 0.028 0.000 0.650 94 V HN 0.827 nan 8.190 nan 0.000 0.450 95 K N 0.387 120.802 120.400 0.026 0.000 2.281 95 K HA -0.227 4.093 4.320 -0.000 0.000 0.203 95 K C 1.683 178.294 176.600 0.019 0.000 1.046 95 K CA 1.998 58.297 56.287 0.019 0.000 0.938 95 K CB -0.391 32.118 32.500 0.014 0.000 0.737 95 K HN 0.543 nan 8.250 nan 0.000 0.458 96 E N 0.975 121.188 120.200 0.022 0.000 2.204 96 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 96 E C 1.913 178.521 176.600 0.013 0.000 0.989 96 E CA 1.446 57.855 56.400 0.015 0.000 0.824 96 E CB -0.114 29.595 29.700 0.016 0.000 0.756 96 E HN 0.714 nan 8.360 nan 0.000 0.477 97 I N -2.282 118.304 120.570 0.027 0.000 4.338 97 I HA 0.204 4.374 4.170 -0.000 0.000 0.329 97 I C 0.817 176.957 176.117 0.038 0.000 1.378 97 I CA -0.573 60.745 61.300 0.029 0.000 1.170 97 I CB 0.220 38.247 38.000 0.045 0.000 1.206 97 I HN -0.118 nan 8.210 nan 0.000 0.432 98 M N 1.595 121.215 119.600 0.035 0.000 2.245 98 M HA 0.314 4.794 4.480 -0.000 0.000 0.330 98 M C -0.267 176.049 176.300 0.027 0.000 1.098 98 M CA 0.634 55.952 55.300 0.031 0.000 1.172 98 M CB 0.185 32.798 32.600 0.022 0.000 1.467 98 M HN -0.024 nan 8.290 nan 0.000 0.454 99 T N 3.006 117.577 114.554 0.029 0.000 2.779 99 T HA 0.227 4.577 4.350 -0.000 0.000 0.296 99 T C 1.083 175.799 174.700 0.028 0.000 0.938 99 T CA -0.278 61.840 62.100 0.030 0.000 1.119 99 T CB 0.578 69.469 68.868 0.038 0.000 0.891 99 T HN 0.675 nan 8.240 nan 0.000 0.526 100 R N 1.609 122.124 120.500 0.025 0.000 2.140 100 R HA 0.058 4.398 4.340 -0.000 0.000 0.213 100 R C 0.781 177.101 176.300 0.034 0.000 1.059 100 R CA 0.356 56.471 56.100 0.025 0.000 1.000 100 R CB 0.185 30.497 30.300 0.019 0.000 0.910 100 R HN 0.380 nan 8.270 nan 0.000 0.455 101 Q N 1.385 121.207 119.800 0.037 0.000 2.406 101 Q HA 0.169 4.509 4.340 -0.000 0.000 0.242 101 Q C -1.411 174.625 176.000 0.061 0.000 1.036 101 Q CA -0.073 55.758 55.803 0.047 0.000 0.904 101 Q CB 1.204 29.962 28.738 0.035 0.000 1.244 101 Q HN -0.092 nan 8.270 nan 0.000 0.478 102 V N 3.531 123.499 119.914 0.090 0.000 2.333 102 V HA 0.645 4.765 4.120 -0.000 0.000 0.274 102 V C 0.162 176.361 176.094 0.176 0.000 1.028 102 V CA -0.834 61.538 62.300 0.119 0.000 0.851 102 V CB 0.831 32.724 31.823 0.116 0.000 1.000 102 V HN 0.855 nan 8.190 nan 0.000 0.456 103 A N 6.130 129.016 122.820 0.110 0.000 2.450 103 A HA 0.670 4.990 4.320 -0.000 0.000 0.255 103 A C -0.499 177.166 177.584 0.134 0.000 1.096 103 A CA -0.014 52.053 52.037 0.051 0.000 0.778 103 A CB -0.018 18.987 19.000 0.008 0.000 1.031 103 A HN 1.084 nan 8.150 nan 0.000 0.494 104 Y N 0.017 120.325 120.300 0.014 0.000 2.677 104 Y HA 0.746 5.296 4.550 -0.000 0.000 0.334 104 Y C -0.436 175.469 175.900 0.008 0.000 1.154 104 Y CA -1.282 56.826 58.100 0.013 0.000 1.070 104 Y CB 0.882 39.349 38.460 0.012 0.000 1.294 104 Y HN 0.819 nan 8.280 nan 0.000 0.475 105 V N -0.974 119.069 119.914 0.215 0.000 3.074 105 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 105 V C -1.202 175.015 176.094 0.205 0.000 1.117 105 V CA -0.670 61.695 62.300 0.107 0.000 1.014 105 V CB 1.645 33.499 31.823 0.051 0.000 1.057 105 V HN 1.025 nan 8.190 nan 0.000 0.438 106 D N 0.591 121.063 120.400 0.121 0.000 2.506 106 D HA 0.448 5.088 4.640 -0.000 0.000 0.254 106 D C 0.828 177.155 176.300 0.046 0.000 1.089 106 D CA -0.854 53.209 54.000 0.106 0.000 1.050 106 D CB 1.343 42.208 40.800 0.108 0.000 1.221 106 D HN 0.384 nan 8.370 nan 0.000 0.589 107 L N -0.550 120.690 121.223 0.028 0.000 2.191 107 L HA -0.053 4.287 4.340 -0.000 0.000 0.212 107 L C 1.537 178.388 176.870 -0.031 0.000 1.103 107 L CA 1.093 55.930 54.840 -0.005 0.000 0.769 107 L CB -0.578 41.474 42.059 -0.010 0.000 0.908 107 L HN 0.449 nan 8.230 nan 0.000 0.438 108 N N -0.714 117.977 118.700 -0.015 0.000 2.398 108 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 108 N C 0.195 175.696 175.510 -0.014 0.000 1.122 108 N CA -0.305 52.732 53.050 -0.021 0.000 0.866 108 N CB 0.174 38.654 38.487 -0.011 0.000 0.970 108 N HN 0.378 nan 8.380 nan 0.000 0.462 109 N N 0.304 119.000 118.700 -0.007 0.000 2.326 109 N HA 0.048 4.788 4.740 -0.000 0.000 0.239 109 N C 0.156 175.660 175.510 -0.010 0.000 1.301 109 N CA 0.367 53.412 53.050 -0.008 0.000 0.909 109 N CB 0.685 39.169 38.487 -0.005 0.000 1.156 109 N HN 0.053 nan 8.380 nan 0.000 0.462 110 T N -2.200 112.350 114.554 -0.007 0.000 2.927 110 T HA 0.255 4.605 4.350 -0.000 0.000 0.286 110 T C 0.972 175.672 174.700 0.000 0.000 1.040 110 T CA -0.900 61.199 62.100 -0.002 0.000 1.010 110 T CB 0.961 69.830 68.868 0.001 0.000 1.177 110 T HN 0.572 nan 8.240 nan 0.000 0.546 111 N N 0.797 119.501 118.700 0.006 0.000 2.094 111 N HA -0.242 4.498 4.740 -0.000 0.000 0.191 111 N C 1.425 176.934 175.510 -0.001 0.000 1.023 111 N CA 1.896 54.948 53.050 0.004 0.000 0.857 111 N CB -0.683 37.809 38.487 0.008 0.000 1.013 111 N HN 0.880 nan 8.380 nan 0.000 0.426 112 E N 0.570 120.770 120.200 -0.001 0.000 2.058 112 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 112 E C 0.811 177.406 176.600 -0.008 0.000 0.997 112 E CA 1.420 57.818 56.400 -0.004 0.000 0.801 112 E CB -0.049 29.649 29.700 -0.003 0.000 0.746 112 E HN 0.294 nan 8.360 nan 0.000 0.450 113 D N 0.249 120.643 120.400 -0.009 0.000 2.097 113 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 113 D C 2.143 178.434 176.300 -0.015 0.000 0.989 113 D CA 1.230 55.221 54.000 -0.015 0.000 0.827 113 D CB -0.729 40.061 40.800 -0.017 0.000 0.966 113 D HN 0.306 nan 8.370 nan 0.000 0.456 114 C N 0.707 120.000 119.300 -0.011 0.000 2.413 114 C HA -0.113 4.347 4.460 -0.000 0.000 0.276 114 C C 2.898 177.880 174.990 -0.014 0.000 1.236 114 C CA 0.599 59.611 59.018 -0.010 0.000 1.735 114 C CB -0.883 26.853 27.740 -0.006 0.000 2.031 114 C HN 0.391 nan 8.230 nan 0.000 0.474 115 M N 0.810 120.402 119.600 -0.013 0.000 2.175 115 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 115 M C 2.508 178.800 176.300 -0.015 0.000 1.063 115 M CA 1.860 57.152 55.300 -0.015 0.000 1.119 115 M CB -0.573 32.020 32.600 -0.012 0.000 1.377 115 M HN 0.478 nan 8.290 nan 0.000 0.415 116 A N 0.675 123.486 122.820 -0.014 0.000 1.898 116 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 116 A C 2.104 179.678 177.584 -0.017 0.000 1.181 116 A CA 1.263 53.291 52.037 -0.015 0.000 0.620 116 A CB -0.808 18.183 19.000 -0.015 0.000 0.819 116 A HN 0.417 nan 8.150 nan 0.000 0.442 117 L N -0.629 120.582 121.223 -0.019 0.000 2.017 117 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 117 L C 2.505 179.366 176.870 -0.015 0.000 1.073 117 L CA 1.318 56.146 54.840 -0.020 0.000 0.745 117 L CB -0.498 41.547 42.059 -0.024 0.000 0.894 117 L HN 0.362 nan 8.230 nan 0.000 0.432 118 I N -0.687 119.874 120.570 -0.016 0.000 2.163 118 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 118 I C 2.480 178.587 176.117 -0.018 0.000 1.085 118 I CA 1.744 63.032 61.300 -0.021 0.000 1.347 118 I CB -0.427 37.553 38.000 -0.032 0.000 1.044 118 I HN 0.276 nan 8.210 nan 0.000 0.408 119 T N -0.057 114.487 114.554 -0.016 0.000 2.770 119 T HA -0.094 4.256 4.350 -0.000 0.000 0.263 119 T C 1.767 176.461 174.700 -0.010 0.000 1.039 119 T CA 1.128 63.219 62.100 -0.013 0.000 1.142 119 T CB -0.094 68.766 68.868 -0.013 0.000 0.868 119 T HN 0.304 nan 8.240 nan 0.000 0.435 120 E N 1.076 121.270 120.200 -0.010 0.000 2.122 120 E HA 0.145 4.495 4.350 -0.000 0.000 0.190 120 E C 2.094 178.690 176.600 -0.007 0.000 0.977 120 E CA 0.571 56.966 56.400 -0.009 0.000 0.820 120 E CB -0.321 29.372 29.700 -0.010 0.000 0.770 120 E HN 0.497 nan 8.360 nan 0.000 0.462 121 M N -0.063 119.533 119.600 -0.007 0.000 2.419 121 M HA 0.049 4.529 4.480 -0.000 0.000 0.264 121 M C -0.065 176.236 176.300 0.003 0.000 1.082 121 M CA 0.470 55.768 55.300 -0.003 0.000 1.119 121 M CB 0.007 32.605 32.600 -0.004 0.000 1.398 121 M HN -0.091 nan 8.290 nan 0.000 0.453 122 R N 0.301 120.801 120.500 0.000 0.000 3.246 122 R HA -0.094 4.246 4.340 -0.000 0.000 0.260 122 R C -1.129 175.177 176.300 0.010 0.000 1.034 122 R CA 0.224 56.325 56.100 0.003 0.000 0.691 122 R CB -2.462 27.842 30.300 0.006 0.000 1.186 122 R HN 0.374 nan 8.270 nan 0.000 0.416 123 V N -3.358 116.561 119.914 0.007 0.000 2.735 123 V HA 0.504 4.624 4.120 -0.000 0.000 0.310 123 V C 0.972 177.055 176.094 -0.019 0.000 1.061 123 V CA -1.105 61.208 62.300 0.020 0.000 0.913 123 V CB 2.208 34.057 31.823 0.043 0.000 1.005 123 V HN 0.229 nan 8.190 nan 0.000 0.428 124 R N 0.167 120.638 120.500 -0.049 0.000 2.280 124 R HA 0.293 4.633 4.340 -0.000 0.000 0.195 124 R C -0.373 175.657 176.300 -0.450 0.000 0.935 124 R CA 0.374 56.324 56.100 -0.250 0.000 1.033 124 R CB 0.083 30.176 30.300 -0.345 0.000 0.964 124 R HN 0.880 nan 8.270 nan 0.000 0.489 125 H N -0.742 118.337 119.070 0.016 0.000 2.637 125 H HA 0.420 4.976 4.556 -0.000 0.000 0.363 125 H C -1.123 174.220 175.328 0.026 0.000 1.131 125 H CA -0.609 55.449 56.048 0.017 0.000 1.183 125 H CB 1.944 31.717 29.762 0.017 0.000 1.637 125 H HN -0.151 nan 8.280 nan 0.000 0.531 126 L N 4.104 125.409 121.223 0.137 0.000 2.427 126 L HA 0.381 4.721 4.340 -0.000 0.000 0.264 126 L C -2.592 174.346 176.870 0.112 0.000 0.989 126 L CA -2.085 52.821 54.840 0.109 0.000 0.865 126 L CB 1.780 43.878 42.059 0.066 0.000 1.209 126 L HN 0.382 nan 8.230 nan 0.000 0.430 127 P HA 0.014 nan 4.420 nan 0.000 0.268 127 P C -0.720 176.646 177.300 0.109 0.000 1.208 127 P CA -0.082 63.071 63.100 0.089 0.000 0.777 127 P CB 0.807 32.548 31.700 0.068 0.000 0.875 128 V N 4.162 124.114 119.914 0.063 0.000 2.384 128 V HA 0.278 4.398 4.120 -0.000 0.000 0.287 128 V C 0.009 176.119 176.094 0.026 0.000 1.020 128 V CA -0.402 61.940 62.300 0.069 0.000 0.850 128 V CB 1.057 32.906 31.823 0.043 0.000 0.987 128 V HN 0.310 nan 8.190 nan 0.000 0.436 129 L N 4.274 125.512 121.223 0.025 0.000 2.322 129 L HA 0.601 4.941 4.340 -0.000 0.000 0.281 129 L C -0.371 176.497 176.870 -0.005 0.000 1.014 129 L CA 0.022 54.818 54.840 -0.074 0.000 0.815 129 L CB 1.679 43.537 42.059 -0.336 0.000 1.247 129 L HN 0.619 nan 8.230 nan 0.000 0.421 130 D N 2.524 122.915 120.400 -0.015 0.000 2.462 130 D HA 0.234 4.874 4.640 -0.000 0.000 0.245 130 D C -0.191 176.103 176.300 -0.010 0.000 1.122 130 D CA -0.179 53.823 54.000 0.003 0.000 0.864 130 D CB 0.673 41.480 40.800 0.012 0.000 1.098 130 D HN 0.506 nan 8.370 nan 0.000 0.541 131 D N 3.501 123.899 120.400 -0.003 0.000 2.686 131 D HA -0.188 4.452 4.640 -0.000 0.000 0.235 131 D C 1.004 177.291 176.300 -0.021 0.000 1.160 131 D CA 2.187 56.183 54.000 -0.005 0.000 0.645 131 D CB -1.061 39.738 40.800 -0.001 0.000 1.039 131 D HN 0.868 nan 8.370 nan 0.000 0.423 132 G N -0.563 108.212 108.800 -0.043 0.000 2.194 132 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.236 132 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.236 132 G C 0.297 175.157 174.900 -0.066 0.000 0.987 132 G CA 0.409 45.475 45.100 -0.058 0.000 0.635 132 G HN 0.690 nan 8.290 nan 0.000 0.520 133 K N 0.786 121.151 120.400 -0.058 0.000 2.221 133 K HA 0.629 4.949 4.320 -0.000 0.000 0.258 133 K C 0.103 176.668 176.600 -0.057 0.000 0.944 133 K CA -0.711 55.547 56.287 -0.048 0.000 0.823 133 K CB 1.854 34.338 32.500 -0.026 0.000 1.113 133 K HN 0.002 nan 8.250 nan 0.000 0.431 134 V N 6.812 126.692 119.914 -0.057 0.000 2.439 134 V HA 0.072 4.192 4.120 -0.000 0.000 0.271 134 V C 1.003 177.093 176.094 -0.007 0.000 1.040 134 V CA 0.060 62.332 62.300 -0.046 0.000 1.002 134 V CB 0.356 32.151 31.823 -0.048 0.000 1.000 134 V HN 0.766 nan 8.190 nan 0.000 0.477 135 I N 1.898 122.478 120.570 0.017 0.000 4.082 135 I HA 0.769 4.939 4.170 -0.000 0.000 0.337 135 I C 0.725 176.900 176.117 0.096 0.000 1.352 135 I CA 0.201 61.540 61.300 0.065 0.000 1.097 135 I CB 0.538 38.588 38.000 0.083 0.000 1.048 135 I HN 0.634 nan 8.210 nan 0.000 0.393 136 G N 1.192 110.017 108.800 0.042 0.000 2.320 136 G HA2 0.512 4.472 3.960 -0.000 0.000 0.296 136 G HA3 0.512 4.472 3.960 -0.000 0.000 0.296 136 G C -2.412 172.493 174.900 0.008 0.000 1.306 136 G CA -0.629 44.478 45.100 0.012 0.000 0.836 136 G HN 0.172 nan 8.290 nan 0.000 0.517 137 L N -0.473 120.751 121.223 0.001 0.000 2.482 137 L HA 0.829 5.169 4.340 -0.000 0.000 0.263 137 L C -1.461 175.425 176.870 0.026 0.000 0.957 137 L CA -0.883 53.974 54.840 0.029 0.000 0.836 137 L CB 1.923 44.007 42.059 0.042 0.000 1.324 137 L HN 0.563 nan 8.230 nan 0.000 0.406 138 L N 3.606 124.853 121.223 0.041 0.000 2.346 138 L HA 0.707 5.047 4.340 -0.000 0.000 0.276 138 L C -0.170 176.720 176.870 0.034 0.000 1.006 138 L CA -0.357 54.497 54.840 0.024 0.000 0.817 138 L CB 2.148 44.212 42.059 0.008 0.000 1.272 138 L HN 0.759 nan 8.230 nan 0.000 0.421 139 S N 1.698 117.398 115.700 0.000 0.000 2.715 139 S HA 0.448 4.918 4.470 -0.000 0.000 0.307 139 S C 0.844 175.386 174.600 -0.096 0.000 1.119 139 S CA -0.808 57.340 58.200 -0.086 0.000 0.937 139 S CB 1.590 64.731 63.200 -0.099 0.000 1.150 139 S HN 0.696 nan 8.310 nan 0.000 0.521 140 I N 1.106 121.585 120.570 -0.151 0.000 2.208 140 I HA -0.064 4.106 4.170 -0.000 0.000 0.245 140 I C 2.159 178.236 176.117 -0.066 0.000 1.097 140 I CA 2.066 63.307 61.300 -0.099 0.000 1.363 140 I CB -0.877 37.059 38.000 -0.108 0.000 1.051 140 I HN 0.926 nan 8.210 nan 0.000 0.413 141 G N 0.037 108.796 108.800 -0.068 0.000 2.422 141 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 141 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 141 G C 1.268 176.152 174.900 -0.026 0.000 1.146 141 G CA 0.972 46.049 45.100 -0.038 0.000 0.769 141 G HN 0.383 nan 8.290 nan 0.000 0.547 142 D N 0.464 120.848 120.400 -0.026 0.000 2.117 142 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 142 D C 2.550 178.840 176.300 -0.016 0.000 0.987 142 D CA 0.363 54.353 54.000 -0.017 0.000 0.829 142 D CB -0.101 40.690 40.800 -0.015 0.000 0.961 142 D HN 0.142 nan 8.370 nan 0.000 0.460 143 L N 0.769 121.979 121.223 -0.021 0.000 2.056 143 L HA -0.090 4.250 4.340 -0.000 0.000 0.207 143 L C 2.568 179.429 176.870 -0.014 0.000 1.078 143 L CA 0.783 55.613 54.840 -0.016 0.000 0.749 143 L CB -0.915 41.132 42.059 -0.020 0.000 0.901 143 L HN -0.029 nan 8.230 nan 0.000 0.433 144 V N 0.158 120.062 119.914 -0.018 0.000 2.295 144 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 144 V C 2.657 178.745 176.094 -0.011 0.000 1.049 144 V CA 1.783 64.074 62.300 -0.015 0.000 1.024 144 V CB -0.543 31.270 31.823 -0.017 0.000 0.648 144 V HN 0.451 nan 8.190 nan 0.000 0.447 145 K N 0.169 120.563 120.400 -0.011 0.000 2.026 145 K HA -0.289 4.031 4.320 -0.000 0.000 0.208 145 K C 1.973 178.570 176.600 -0.005 0.000 1.048 145 K CA 2.296 58.579 56.287 -0.008 0.000 0.929 145 K CB -0.343 32.152 32.500 -0.007 0.000 0.713 145 K HN 0.568 nan 8.250 nan 0.000 0.439 146 D N -0.200 120.197 120.400 -0.005 0.000 2.123 146 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 146 D C 1.689 177.989 176.300 -0.002 0.000 0.992 146 D CA 1.562 55.561 54.000 -0.002 0.000 0.833 146 D CB -0.036 40.764 40.800 0.001 0.000 0.954 146 D HN 0.337 nan 8.370 nan 0.000 0.455 147 A N 0.544 123.362 122.820 -0.003 0.000 1.902 147 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 147 A C 2.360 179.942 177.584 -0.003 0.000 1.181 147 A CA 1.596 53.632 52.037 -0.003 0.000 0.623 147 A CB -0.988 18.010 19.000 -0.005 0.000 0.818 147 A HN 0.592 nan 8.150 nan 0.000 0.443 148 I N -3.484 117.083 120.570 -0.004 0.000 3.793 148 I HA 0.174 4.344 4.170 -0.000 0.000 0.315 148 I C 0.551 176.666 176.117 -0.003 0.000 1.275 148 I CA -0.091 61.207 61.300 -0.004 0.000 1.214 148 I CB 0.038 38.035 38.000 -0.005 0.000 1.018 148 I HN 0.010 nan 8.210 nan 0.000 0.439 149 S N 0.000 115.698 115.700 -0.003 0.000 2.498 149 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 149 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 149 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517