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 3ecy_1_B DATA FIRST_RESID 19 DATA SEQUENCE TCVLRFAKLT ENALEPVRGS AKAAGVDLRS AYDVVVPARG KAIVKTDLQV DATA SEQUENCE QVPEGSYGRV APRXXXXXXX FIDVGAGVVD EDYRGNLGVV LFNHSDVDFE DATA SEQUENCE VKHGDRIAQF ICERIFYPQL VMVDKL 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.696 174.700 -0.006 0.000 1.109 19 T CA 0.000 62.098 62.100 -0.004 0.000 1.349 19 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 20 C N 4.678 123.975 119.300 -0.004 0.000 2.317 20 C HA 0.786 5.244 4.460 -0.004 0.000 0.306 20 C C -0.640 174.349 174.990 -0.001 0.000 1.087 20 C CA -0.304 58.711 59.018 -0.005 0.000 1.529 20 C CB -1.868 25.871 27.740 -0.002 0.000 1.880 20 C HN 0.771 nan 8.230 nan 0.000 0.417 21 V N 6.641 126.550 119.914 -0.008 0.000 2.531 21 V HA 0.442 4.559 4.120 -0.004 0.000 0.301 21 V C -0.325 175.754 176.094 -0.026 0.000 1.034 21 V CA -0.618 61.677 62.300 -0.008 0.000 0.865 21 V CB 1.570 33.386 31.823 -0.011 0.000 0.995 21 V HN 0.656 nan 8.190 nan 0.000 0.424 22 L N 6.289 127.500 121.223 -0.019 0.000 2.265 22 L HA 0.591 4.928 4.340 -0.004 0.000 0.288 22 L C 0.087 176.882 176.870 -0.125 0.000 1.058 22 L CA 0.260 55.054 54.840 -0.078 0.000 0.809 22 L CB 0.564 42.621 42.059 -0.003 0.000 1.179 22 L HN 0.616 nan 8.230 nan 0.000 0.429 23 R N 4.908 125.259 120.500 -0.249 0.000 2.514 23 R HA 0.581 4.919 4.340 -0.004 0.000 0.301 23 R C -1.344 174.684 176.300 -0.454 0.000 0.962 23 R CA -0.470 55.507 56.100 -0.204 0.000 0.882 23 R CB 1.475 31.704 30.300 -0.119 0.000 1.143 23 R HN 0.435 nan 8.270 nan 0.000 0.452 24 F N 0.702 120.612 119.950 -0.068 0.000 2.538 24 F HA 0.681 5.205 4.527 -0.005 0.000 0.325 24 F C 0.092 175.860 175.800 -0.053 0.000 1.066 24 F CA -0.801 57.152 58.000 -0.079 0.000 0.946 24 F CB 2.219 41.156 39.000 -0.105 0.000 1.199 24 F HN 0.491 nan 8.300 nan 0.000 0.473 25 A N 2.588 125.497 122.820 0.148 0.000 2.381 25 A HA 0.564 4.881 4.320 -0.004 0.000 0.299 25 A C -0.977 176.648 177.584 0.068 0.000 1.049 25 A CA -0.981 51.101 52.037 0.075 0.000 0.715 25 A CB 0.946 19.961 19.000 0.026 0.000 1.222 25 A HN 0.720 nan 8.150 nan 0.000 0.428 26 K N 2.434 122.861 120.400 0.045 0.000 2.368 26 K HA 0.253 4.570 4.320 -0.004 0.000 0.282 26 K C 0.297 176.911 176.600 0.025 0.000 1.035 26 K CA -0.147 56.157 56.287 0.027 0.000 0.973 26 K CB 0.963 33.469 32.500 0.011 0.000 0.957 26 K HN 0.673 nan 8.250 nan 0.000 0.474 27 L N 1.564 122.804 121.223 0.028 0.000 2.270 27 L HA -0.046 4.291 4.340 -0.004 0.000 0.210 27 L C 1.297 178.188 176.870 0.035 0.000 1.104 27 L CA 0.730 55.588 54.840 0.031 0.000 0.804 27 L CB 0.034 42.117 42.059 0.040 0.000 0.937 27 L HN 0.804 nan 8.230 nan 0.000 0.450 28 T N -5.447 109.128 114.554 0.035 0.000 2.812 28 T HA 0.092 4.439 4.350 -0.004 0.000 0.294 28 T C 0.644 175.352 174.700 0.013 0.000 1.159 28 T CA -0.028 62.095 62.100 0.038 0.000 1.008 28 T CB 1.606 70.523 68.868 0.081 0.000 1.289 28 T HN -0.014 nan 8.240 nan 0.000 0.514 29 E N -0.052 120.155 120.200 0.012 0.000 2.409 29 E HA -0.083 4.265 4.350 -0.004 0.000 0.198 29 E C 1.208 177.798 176.600 -0.016 0.000 1.024 29 E CA 1.344 57.743 56.400 -0.003 0.000 0.861 29 E CB -1.342 28.356 29.700 -0.004 0.000 0.788 29 E HN 0.807 nan 8.360 nan 0.000 0.521 30 N N 0.788 119.462 118.700 -0.044 0.000 2.463 30 N HA 0.206 4.944 4.740 -0.004 0.000 0.181 30 N C 0.720 176.201 175.510 -0.048 0.000 1.078 30 N CA 0.452 53.447 53.050 -0.093 0.000 0.902 30 N CB 0.151 38.438 38.487 -0.334 0.000 0.970 30 N HN 0.492 nan 8.380 nan 0.000 0.451 31 A N 0.813 123.590 122.820 -0.071 0.000 2.407 31 A HA 0.362 4.680 4.320 -0.004 0.000 0.248 31 A C -0.391 177.146 177.584 -0.079 0.000 1.082 31 A CA -0.061 51.923 52.037 -0.088 0.000 0.785 31 A CB 0.325 19.289 19.000 -0.059 0.000 1.020 31 A HN 0.033 nan 8.150 nan 0.000 0.489 32 L N 1.060 122.202 121.223 -0.136 0.000 2.334 32 L HA 0.430 4.767 4.340 -0.004 0.000 0.272 32 L C 0.236 177.006 176.870 -0.165 0.000 1.020 32 L CA -0.604 54.151 54.840 -0.142 0.000 0.812 32 L CB 1.038 42.980 42.059 -0.195 0.000 1.264 32 L HN 0.762 nan 8.230 nan 0.000 0.439 33 E N 2.515 122.628 120.200 -0.145 0.000 2.414 33 E HA 0.172 4.519 4.350 -0.004 0.000 0.263 33 E C -2.174 174.274 176.600 -0.254 0.000 1.000 33 E CA -0.891 55.400 56.400 -0.182 0.000 0.914 33 E CB -0.022 29.610 29.700 -0.113 0.000 0.948 33 E HN 0.264 nan 8.360 nan 0.000 0.444 34 P HA 0.149 nan 4.420 nan 0.000 0.287 34 P C -1.150 176.007 177.300 -0.238 0.000 1.281 34 P CA -0.242 62.610 63.100 -0.414 0.000 0.781 34 P CB 0.857 32.056 31.700 -0.834 0.000 0.903 35 V N 2.011 121.839 119.914 -0.142 0.000 2.962 35 V HA 0.748 4.865 4.120 -0.004 0.000 0.313 35 V C 0.640 176.711 176.094 -0.039 0.000 1.099 35 V CA -1.128 61.129 62.300 -0.072 0.000 0.971 35 V CB 1.730 33.518 31.823 -0.059 0.000 1.028 35 V HN 0.564 nan 8.190 nan 0.000 0.430 36 R N 1.144 121.637 120.500 -0.011 0.000 2.522 36 R HA 0.421 4.758 4.340 -0.004 0.000 0.284 36 R C 1.357 177.656 176.300 -0.002 0.000 1.032 36 R CA 0.529 56.632 56.100 0.005 0.000 1.049 36 R CB -0.650 29.659 30.300 0.016 0.000 0.956 36 R HN 1.314 nan 8.270 nan 0.000 0.422 37 G N 0.280 109.082 108.800 0.003 0.000 2.421 37 G HA2 0.099 4.056 3.960 -0.004 0.000 0.217 37 G HA3 0.099 4.056 3.960 -0.004 0.000 0.217 37 G C 0.215 175.118 174.900 0.005 0.000 1.143 37 G CA 1.282 46.383 45.100 0.002 0.000 0.784 37 G HN 0.777 nan 8.290 nan 0.000 0.541 38 S N -1.412 114.293 115.700 0.008 0.000 2.569 38 S HA 0.613 5.081 4.470 -0.004 0.000 0.280 38 S C 1.001 175.607 174.600 0.009 0.000 1.111 38 S CA -0.149 58.056 58.200 0.008 0.000 0.887 38 S CB 1.856 65.062 63.200 0.010 0.000 1.095 38 S HN 0.337 nan 8.310 nan 0.000 0.476 39 A N 1.602 124.427 122.820 0.008 0.000 1.958 39 A HA -0.045 4.273 4.320 -0.004 0.000 0.221 39 A C 1.940 179.530 177.584 0.009 0.000 1.178 39 A CA 2.382 54.424 52.037 0.008 0.000 0.642 39 A CB -1.095 17.909 19.000 0.006 0.000 0.816 39 A HN 1.014 nan 8.150 nan 0.000 0.453 40 K N -1.106 119.300 120.400 0.009 0.000 2.358 40 K HA 0.721 5.038 4.320 -0.004 0.000 0.197 40 K C 0.742 177.350 176.600 0.012 0.000 1.025 40 K CA 0.801 57.094 56.287 0.010 0.000 1.104 40 K CB -1.108 31.397 32.500 0.008 0.000 0.855 40 K HN 1.069 nan 8.250 nan 0.000 0.531 41 A N 0.280 123.109 122.820 0.015 0.000 2.547 41 A HA 0.505 4.823 4.320 -0.004 0.000 0.233 41 A C 1.758 179.356 177.584 0.024 0.000 1.067 41 A CA 0.366 52.415 52.037 0.019 0.000 0.763 41 A CB 0.073 19.086 19.000 0.022 0.000 1.007 41 A HN 1.039 nan 8.150 nan 0.000 0.506 42 A N 1.168 124.003 122.820 0.025 0.000 2.123 42 A HA 0.476 4.794 4.320 -0.004 0.000 0.214 42 A C 1.194 178.804 177.584 0.042 0.000 1.152 42 A CA 1.608 53.660 52.037 0.025 0.000 0.728 42 A CB -0.452 18.557 19.000 0.016 0.000 0.814 42 A HN 1.907 nan 8.150 nan 0.000 0.464 43 G N -1.727 107.108 108.800 0.058 0.000 2.753 43 G HA2 0.505 4.463 3.960 -0.004 0.000 0.303 43 G HA3 0.505 4.463 3.960 -0.004 0.000 0.303 43 G C -0.932 174.029 174.900 0.101 0.000 1.242 43 G CA 0.228 45.389 45.100 0.102 0.000 0.810 43 G HN 0.907 nan 8.290 nan 0.000 0.515 44 V N -1.777 118.224 119.914 0.144 0.000 2.715 44 V HA 0.687 4.804 4.120 -0.004 0.000 0.310 44 V C -1.137 174.989 176.094 0.054 0.000 1.054 44 V CA -1.143 61.200 62.300 0.071 0.000 0.928 44 V CB 1.931 33.775 31.823 0.036 0.000 1.007 44 V HN 0.515 nan 8.190 nan 0.000 0.437 45 D N 3.093 123.490 120.400 -0.005 0.000 2.256 45 D HA 0.498 5.135 4.640 -0.004 0.000 0.250 45 D C -0.259 176.001 176.300 -0.067 0.000 1.093 45 D CA 0.093 54.086 54.000 -0.011 0.000 0.882 45 D CB 2.036 42.825 40.800 -0.018 0.000 1.185 45 D HN 0.524 nan 8.370 nan 0.000 0.437 46 L N 2.373 123.575 121.223 -0.035 0.000 2.334 46 L HA 0.449 4.786 4.340 -0.004 0.000 0.277 46 L C 0.766 177.592 176.870 -0.074 0.000 1.075 46 L CA -0.524 54.271 54.840 -0.075 0.000 0.804 46 L CB 1.006 43.064 42.059 -0.001 0.000 1.174 46 L HN 0.090 nan 8.230 nan 0.000 0.438 47 R N 1.009 121.439 120.500 -0.115 0.000 2.740 47 R HA 0.349 4.687 4.340 -0.004 0.000 0.282 47 R C -0.636 175.583 176.300 -0.134 0.000 0.969 47 R CA -0.701 55.323 56.100 -0.127 0.000 0.918 47 R CB 2.153 32.345 30.300 -0.179 0.000 1.175 47 R HN 0.540 nan 8.270 nan 0.000 0.464 48 S N 1.085 116.713 115.700 -0.121 0.000 2.498 48 S HA 0.127 4.594 4.470 -0.004 0.000 0.281 48 S C 1.185 175.672 174.600 -0.188 0.000 1.265 48 S CA -0.089 58.056 58.200 -0.091 0.000 1.071 48 S CB 0.950 64.138 63.200 -0.020 0.000 0.894 48 S HN 0.719 nan 8.310 nan 0.000 0.491 49 A N 5.234 127.940 122.820 -0.190 0.000 1.969 49 A HA 0.166 4.483 4.320 -0.004 0.000 0.218 49 A C 0.062 177.405 177.584 -0.402 0.000 1.169 49 A CA 1.061 52.876 52.037 -0.370 0.000 0.635 49 A CB -0.229 18.400 19.000 -0.617 0.000 0.810 49 A HN 0.822 nan 8.150 nan 0.000 0.445 50 Y N -0.561 119.826 120.300 0.145 0.000 2.602 50 Y HA 0.396 4.943 4.550 -0.005 0.000 0.342 50 Y C -0.648 175.310 175.900 0.096 0.000 1.029 50 Y CA -1.932 56.240 58.100 0.120 0.000 1.080 50 Y CB 0.988 39.483 38.460 0.058 0.000 1.284 50 Y HN 0.056 nan 8.280 nan 0.000 0.485 51 D N 1.806 122.360 120.400 0.256 0.000 2.317 51 D HA 0.333 4.970 4.640 -0.004 0.000 0.252 51 D C -0.958 175.416 176.300 0.123 0.000 1.174 51 D CA 0.237 54.324 54.000 0.145 0.000 0.866 51 D CB 1.476 42.332 40.800 0.094 0.000 1.127 51 D HN 0.121 nan 8.370 nan 0.000 0.467 52 V N 2.788 122.761 119.914 0.098 0.000 2.531 52 V HA 0.180 4.297 4.120 -0.004 0.000 0.301 52 V C 0.258 176.386 176.094 0.057 0.000 1.034 52 V CA -0.943 61.401 62.300 0.073 0.000 0.865 52 V CB 2.212 34.082 31.823 0.077 0.000 0.995 52 V HN 0.237 nan 8.190 nan 0.000 0.424 53 V N 5.531 125.466 119.914 0.034 0.000 2.406 53 V HA 0.299 4.416 4.120 -0.004 0.000 0.272 53 V C 0.085 176.201 176.094 0.037 0.000 1.043 53 V CA -0.441 61.880 62.300 0.034 0.000 0.915 53 V CB 1.675 33.506 31.823 0.013 0.000 0.988 53 V HN 0.638 nan 8.190 nan 0.000 0.466 54 V N 8.537 128.493 119.914 0.070 0.000 2.368 54 V HA 0.268 4.385 4.120 -0.004 0.000 0.266 54 V C -2.140 173.975 176.094 0.035 0.000 1.045 54 V CA -1.772 60.544 62.300 0.028 0.000 0.899 54 V CB 1.028 32.854 31.823 0.005 0.000 1.006 54 V HN 0.734 nan 8.190 nan 0.000 0.470 55 P HA 0.184 nan 4.420 nan 0.000 0.272 55 P C -0.077 177.243 177.300 0.033 0.000 1.230 55 P CA -0.113 63.002 63.100 0.025 0.000 0.788 55 P CB 0.539 32.247 31.700 0.014 0.000 0.949 56 A N 3.022 125.871 122.820 0.049 0.000 2.567 56 A HA -0.025 4.293 4.320 -0.004 0.000 0.240 56 A C 0.777 178.390 177.584 0.050 0.000 1.053 56 A CA 0.323 52.396 52.037 0.060 0.000 0.755 56 A CB -1.031 18.009 19.000 0.066 0.000 0.978 56 A HN 0.679 nan 8.150 nan 0.000 0.507 57 R N 0.066 120.599 120.500 0.055 0.000 3.863 57 R HA -0.219 4.119 4.340 -0.004 0.000 0.313 57 R C 0.720 177.048 176.300 0.047 0.000 1.202 57 R CA 1.236 57.374 56.100 0.063 0.000 0.852 57 R CB -1.990 28.355 30.300 0.076 0.000 1.292 57 R HN 1.291 nan 8.270 nan 0.000 0.519 58 G N -0.821 107.991 108.800 0.020 0.000 3.075 58 G HA2 0.702 4.660 3.960 -0.004 0.000 0.253 58 G HA3 0.702 4.660 3.960 -0.004 0.000 0.253 58 G C -1.009 173.872 174.900 -0.032 0.000 1.353 58 G CA 0.093 45.198 45.100 0.009 0.000 1.051 58 G HN 0.184 nan 8.290 nan 0.000 0.553 59 K N -2.992 117.363 120.400 -0.075 0.000 2.522 59 K HA 0.924 5.241 4.320 -0.004 0.000 0.275 59 K C -0.992 175.494 176.600 -0.190 0.000 1.006 59 K CA -0.339 55.819 56.287 -0.215 0.000 0.890 59 K CB 1.407 33.687 32.500 -0.366 0.000 1.475 59 K HN 2.253 nan 8.250 nan 0.000 0.441 60 A N 0.018 122.685 122.820 -0.255 0.000 2.547 60 A HA 0.716 5.033 4.320 -0.004 0.000 0.297 60 A C -0.766 176.712 177.584 -0.176 0.000 1.056 60 A CA -0.281 51.660 52.037 -0.160 0.000 0.688 60 A CB 1.383 20.326 19.000 -0.095 0.000 1.282 60 A HN 2.090 nan 8.150 nan 0.000 0.400 61 I N 1.443 121.948 120.570 -0.108 0.000 2.396 61 I HA 0.762 4.929 4.170 -0.004 0.000 0.292 61 I C -0.868 175.232 176.117 -0.028 0.000 0.999 61 I CA -0.403 60.851 61.300 -0.077 0.000 1.310 61 I CB 0.599 38.574 38.000 -0.042 0.000 1.404 61 I HN 0.660 nan 8.210 nan 0.000 0.496 62 V N 7.559 127.466 119.914 -0.011 0.000 2.350 62 V HA 0.518 4.635 4.120 -0.004 0.000 0.285 62 V C 0.142 176.274 176.094 0.064 0.000 1.014 62 V CA -0.818 61.503 62.300 0.035 0.000 0.831 62 V CB 1.137 32.969 31.823 0.015 0.000 1.000 62 V HN 0.862 nan 8.190 nan 0.000 0.433 63 K N 2.246 122.716 120.400 0.117 0.000 2.118 63 K HA 0.429 4.747 4.320 -0.004 0.000 0.267 63 K C 1.172 177.826 176.600 0.089 0.000 0.991 63 K CA -0.182 56.180 56.287 0.126 0.000 0.916 63 K CB 1.881 34.490 32.500 0.181 0.000 1.041 63 K HN 0.790 nan 8.250 nan 0.000 0.455 64 T N -2.762 111.829 114.554 0.060 0.000 3.065 64 T HA 0.001 4.348 4.350 -0.004 0.000 0.252 64 T C -0.044 174.648 174.700 -0.012 0.000 1.099 64 T CA 0.044 62.143 62.100 -0.003 0.000 1.063 64 T CB -0.053 68.814 68.868 -0.002 0.000 0.948 64 T HN 0.532 nan 8.240 nan 0.000 0.506 65 D N 0.648 121.078 120.400 0.050 0.000 2.911 65 D HA -0.109 4.529 4.640 -0.004 0.000 0.227 65 D C -0.647 175.677 176.300 0.040 0.000 1.164 65 D CA 0.548 54.580 54.000 0.053 0.000 0.782 65 D CB -1.760 39.052 40.800 0.021 0.000 1.094 65 D HN 0.512 nan 8.370 nan 0.000 0.425 66 L N 0.241 121.501 121.223 0.062 0.000 2.307 66 L HA 0.376 4.714 4.340 -0.004 0.000 0.284 66 L C 0.866 177.815 176.870 0.130 0.000 1.023 66 L CA -0.713 54.189 54.840 0.103 0.000 0.810 66 L CB 1.586 43.721 42.059 0.126 0.000 1.231 66 L HN -0.149 nan 8.230 nan 0.000 0.423 67 Q N 1.686 121.544 119.800 0.096 0.000 2.221 67 Q HA 0.621 4.959 4.340 -0.004 0.000 0.242 67 Q C -1.017 175.008 176.000 0.042 0.000 0.940 67 Q CA -0.545 55.288 55.803 0.051 0.000 0.896 67 Q CB 3.091 31.812 28.738 -0.028 0.000 1.226 67 Q HN 0.401 nan 8.270 nan 0.000 0.463 68 V N 1.096 120.997 119.914 -0.022 0.000 2.841 68 V HA 0.327 4.444 4.120 -0.004 0.000 0.310 68 V C -1.694 174.301 176.094 -0.164 0.000 1.090 68 V CA -0.449 61.677 62.300 -0.289 0.000 0.930 68 V CB 2.149 33.681 31.823 -0.486 0.000 1.014 68 V HN 0.823 nan 8.190 nan 0.000 0.425 69 Q N 4.482 124.124 119.800 -0.262 0.000 2.363 69 Q HA 0.565 4.902 4.340 -0.004 0.000 0.265 69 Q C -0.771 175.133 176.000 -0.161 0.000 1.032 69 Q CA -0.625 55.095 55.803 -0.137 0.000 0.746 69 Q CB 1.865 30.539 28.738 -0.107 0.000 1.237 69 Q HN 0.938 nan 8.270 nan 0.000 0.475 70 V N 1.854 121.724 119.914 -0.073 0.000 3.003 70 V HA 0.518 4.635 4.120 -0.004 0.000 0.305 70 V C -2.329 173.732 176.094 -0.055 0.000 1.078 70 V CA -1.712 60.566 62.300 -0.036 0.000 1.083 70 V CB 0.035 31.883 31.823 0.041 0.000 1.039 70 V HN 0.660 nan 8.190 nan 0.000 0.481 71 P HA 0.127 nan 4.420 nan 0.000 0.267 71 P C -0.046 177.211 177.300 -0.072 0.000 1.200 71 P CA 0.077 63.147 63.100 -0.049 0.000 0.772 71 P CB 0.200 31.881 31.700 -0.032 0.000 0.855 72 E N 0.999 121.164 120.200 -0.058 0.000 2.502 72 E HA 0.255 4.602 4.350 -0.004 0.000 0.261 72 E C 1.629 178.179 176.600 -0.084 0.000 0.974 72 E CA 1.240 57.603 56.400 -0.063 0.000 0.936 72 E CB -0.459 29.219 29.700 -0.037 0.000 0.926 72 E HN 0.886 nan 8.360 nan 0.000 0.459 73 G N 1.897 110.626 108.800 -0.118 0.000 2.168 73 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.263 73 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.263 73 G C 0.366 175.101 174.900 -0.275 0.000 0.977 73 G CA 0.790 45.807 45.100 -0.140 0.000 0.659 73 G HN 1.199 nan 8.290 nan 0.000 0.533 74 S N -1.163 114.319 115.700 -0.364 0.000 2.751 74 S HA 0.892 5.359 4.470 -0.004 0.000 0.310 74 S C -0.733 173.408 174.600 -0.764 0.000 1.128 74 S CA -0.993 56.939 58.200 -0.447 0.000 0.931 74 S CB 2.044 65.152 63.200 -0.153 0.000 1.177 74 S HN 0.604 nan 8.310 nan 0.000 0.530 75 Y N -0.972 119.326 120.300 -0.003 0.000 2.499 75 Y HA 0.707 5.255 4.550 -0.004 0.000 0.347 75 Y C 0.567 176.412 175.900 -0.093 0.000 0.987 75 Y CA -0.739 57.340 58.100 -0.035 0.000 1.044 75 Y CB 2.250 40.679 38.460 -0.051 0.000 1.245 75 Y HN 1.050 nan 8.280 nan 0.000 0.461 76 G N 1.820 110.608 108.800 -0.021 0.000 2.478 76 G HA2 0.602 4.559 3.960 -0.004 0.000 0.317 76 G HA3 0.602 4.559 3.960 -0.004 0.000 0.317 76 G C -1.478 173.104 174.900 -0.530 0.000 1.259 76 G CA -0.948 43.878 45.100 -0.457 0.000 0.933 76 G HN 0.600 nan 8.290 nan 0.000 0.478 77 R N 2.327 122.479 120.500 -0.580 0.000 2.387 77 R HA 0.525 4.863 4.340 -0.004 0.000 0.314 77 R C -1.087 174.998 176.300 -0.360 0.000 0.958 77 R CA -0.547 55.352 56.100 -0.336 0.000 0.846 77 R CB 1.722 31.908 30.300 -0.189 0.000 1.147 77 R HN 0.270 nan 8.270 nan 0.000 0.447 78 V N 4.426 124.230 119.914 -0.185 0.000 2.353 78 V HA 0.469 4.587 4.120 -0.004 0.000 0.264 78 V C 0.076 176.155 176.094 -0.026 0.000 1.049 78 V CA -0.381 61.893 62.300 -0.044 0.000 0.896 78 V CB 0.715 32.565 31.823 0.046 0.000 1.025 78 V HN 0.889 nan 8.190 nan 0.000 0.475 79 A N 7.351 130.164 122.820 -0.012 0.000 2.337 79 A HA 0.891 5.209 4.320 -0.004 0.000 0.329 79 A C -2.658 174.934 177.584 0.013 0.000 1.146 79 A CA -2.136 49.896 52.037 -0.007 0.000 0.800 79 A CB 1.089 20.078 19.000 -0.018 0.000 1.220 79 A HN 0.610 nan 8.150 nan 0.000 0.472 80 P HA -0.122 nan 4.420 nan 0.000 0.265 80 P C 0.453 177.762 177.300 0.016 0.000 1.151 80 P CA 0.628 63.736 63.100 0.013 0.000 0.755 80 P CB 0.294 32.002 31.700 0.013 0.000 0.756 90 I N 3.353 123.724 120.570 -0.332 0.000 2.347 90 I HA 0.257 4.425 4.170 -0.004 0.000 0.283 90 I C -1.042 174.971 176.117 -0.173 0.000 1.058 90 I CA -0.501 60.516 61.300 -0.471 0.000 1.202 90 I CB -0.362 37.027 38.000 -1.019 0.000 1.386 90 I HN 0.216 nan 8.210 nan 0.000 0.475 91 D N 5.471 125.866 120.400 -0.009 0.000 2.348 91 D HA 0.336 4.973 4.640 -0.004 0.000 0.253 91 D C 0.566 176.967 176.300 0.167 0.000 1.161 91 D CA 0.182 54.251 54.000 0.114 0.000 0.876 91 D CB 1.531 42.451 40.800 0.201 0.000 1.160 91 D HN 0.485 nan 8.370 nan 0.000 0.459 92 V N 1.350 121.323 119.914 0.098 0.000 2.546 92 V HA 0.645 4.763 4.120 -0.004 0.000 0.284 92 V C 0.956 177.159 176.094 0.181 0.000 1.050 92 V CA -0.476 61.883 62.300 0.098 0.000 0.981 92 V CB 1.393 33.231 31.823 0.025 0.000 0.990 92 V HN 0.489 nan 8.190 nan 0.000 0.474 93 G N 3.462 112.406 108.800 0.240 0.000 2.384 93 G HA2 0.772 4.730 3.960 -0.004 0.000 0.316 93 G HA3 0.772 4.730 3.960 -0.004 0.000 0.316 93 G C 0.013 174.972 174.900 0.098 0.000 1.160 93 G CA 0.222 45.449 45.100 0.211 0.000 0.936 93 G HN 2.584 nan 8.290 nan 0.000 0.455 94 A N 0.948 123.802 122.820 0.056 0.000 2.887 94 A HA 0.490 4.807 4.320 -0.004 0.000 0.558 94 A C 0.199 177.791 177.584 0.013 0.000 0.649 94 A CA 0.103 52.161 52.037 0.035 0.000 0.469 94 A CB -0.939 18.090 19.000 0.048 0.000 3.149 94 A HN 2.449 nan 8.150 nan 0.000 0.476 95 G N -0.368 108.423 108.800 -0.014 0.000 2.720 95 G HA2 0.816 4.774 3.960 -0.004 0.000 0.295 95 G HA3 0.816 4.774 3.960 -0.004 0.000 0.295 95 G C -1.085 173.768 174.900 -0.078 0.000 1.437 95 G CA 0.111 45.188 45.100 -0.039 0.000 0.886 95 G HN 1.612 nan 8.290 nan 0.000 0.509 96 V N 0.308 120.168 119.914 -0.091 0.000 2.789 96 V HA 0.821 4.939 4.120 -0.004 0.000 0.311 96 V C 0.090 176.124 176.094 -0.100 0.000 1.073 96 V CA -0.796 61.445 62.300 -0.099 0.000 0.921 96 V CB 1.586 33.358 31.823 -0.085 0.000 1.009 96 V HN 1.287 nan 8.190 nan 0.000 0.426 97 V N 0.074 119.942 119.914 -0.076 0.000 3.001 97 V HA 0.969 5.087 4.120 -0.004 0.000 0.314 97 V C -0.953 175.203 176.094 0.103 0.000 1.099 97 V CA -0.598 61.649 62.300 -0.088 0.000 0.989 97 V CB 2.095 33.733 31.823 -0.308 0.000 1.040 97 V HN 0.952 nan 8.190 nan 0.000 0.434 98 D N 0.591 121.074 120.400 0.138 0.000 2.621 98 D HA 0.308 4.946 4.640 -0.004 0.000 0.255 98 D C 0.808 177.160 176.300 0.087 0.000 1.122 98 D CA -0.050 54.017 54.000 0.112 0.000 1.096 98 D CB 0.982 41.880 40.800 0.162 0.000 1.282 98 D HN 0.782 nan 8.370 nan 0.000 0.619 99 E N -0.858 119.345 120.200 0.006 0.000 2.409 99 E HA -0.154 4.193 4.350 -0.004 0.000 0.198 99 E C 0.027 176.655 176.600 0.046 0.000 1.024 99 E CA 0.729 57.134 56.400 0.008 0.000 0.861 99 E CB -0.273 29.402 29.700 -0.042 0.000 0.788 99 E HN 0.319 nan 8.360 nan 0.000 0.521 100 D N 0.231 120.679 120.400 0.080 0.000 2.349 100 D HA -0.049 4.589 4.640 -0.004 0.000 0.215 100 D C -0.228 176.138 176.300 0.109 0.000 1.016 100 D CA 0.164 54.209 54.000 0.075 0.000 0.870 100 D CB -0.160 40.684 40.800 0.073 0.000 0.917 100 D HN 0.240 nan 8.370 nan 0.000 0.524 101 Y N 2.119 122.433 120.300 0.023 0.000 2.544 101 Y HA 0.061 4.609 4.550 -0.003 0.000 0.330 101 Y C 0.804 176.715 175.900 0.018 0.000 1.136 101 Y CA 0.230 58.350 58.100 0.033 0.000 1.417 101 Y CB 0.467 38.962 38.460 0.059 0.000 1.229 101 Y HN -0.322 nan 8.280 nan 0.000 0.532 102 R N 4.428 124.570 120.500 -0.597 0.000 2.572 102 R HA 0.251 4.589 4.340 -0.004 0.000 0.370 102 R C 0.492 176.424 176.300 -0.614 0.000 1.005 102 R CA 0.248 56.057 56.100 -0.484 0.000 1.146 102 R CB 0.396 30.565 30.300 -0.218 0.000 1.390 102 R HN 0.868 nan 8.270 nan 0.000 0.553 103 G N 0.830 108.917 108.800 -1.188 0.000 2.588 103 G HA2 -0.023 3.934 3.960 -0.004 0.000 0.278 103 G HA3 -0.023 3.934 3.960 -0.004 0.000 0.278 103 G C -0.170 174.567 174.900 -0.271 0.000 1.307 103 G CA -0.363 44.377 45.100 -0.600 0.000 1.016 103 G HN 0.077 nan 8.290 nan 0.000 0.503 104 N N 0.156 118.857 118.700 0.002 0.000 2.415 104 N HA 0.093 4.830 4.740 -0.004 0.000 0.246 104 N C 0.250 175.893 175.510 0.222 0.000 1.078 104 N CA -0.253 52.858 53.050 0.101 0.000 0.942 104 N CB 0.193 38.729 38.487 0.081 0.000 1.140 104 N HN 0.296 nan 8.380 nan 0.000 0.501 105 L N 2.503 123.893 121.223 0.278 0.000 2.540 105 L HA 0.202 4.540 4.340 -0.004 0.000 0.276 105 L C 1.264 178.240 176.870 0.177 0.000 1.212 105 L CA 0.237 55.247 54.840 0.284 0.000 0.893 105 L CB 0.233 42.446 42.059 0.258 0.000 1.138 105 L HN 0.623 nan 8.230 nan 0.000 0.491 106 G N 2.527 111.416 108.800 0.148 0.000 2.687 106 G HA2 0.650 4.608 3.960 -0.004 0.000 0.291 106 G HA3 0.650 4.608 3.960 -0.004 0.000 0.291 106 G C -1.282 173.658 174.900 0.067 0.000 1.420 106 G CA -0.332 44.825 45.100 0.094 0.000 0.796 106 G HN 0.534 nan 8.290 nan 0.000 0.485 107 V N -2.397 117.536 119.914 0.031 0.000 2.960 107 V HA 0.858 4.975 4.120 -0.004 0.000 0.315 107 V C -0.392 175.668 176.094 -0.056 0.000 1.087 107 V CA -1.111 61.191 62.300 0.002 0.000 0.982 107 V CB 1.623 33.445 31.823 -0.002 0.000 1.039 107 V HN 0.649 nan 8.190 nan 0.000 0.437 108 V N 4.123 123.979 119.914 -0.097 0.000 2.383 108 V HA 0.455 4.573 4.120 -0.004 0.000 0.275 108 V C 0.013 175.849 176.094 -0.430 0.000 1.036 108 V CA -0.298 61.832 62.300 -0.284 0.000 0.889 108 V CB 0.998 32.627 31.823 -0.323 0.000 0.985 108 V HN 0.733 nan 8.190 nan 0.000 0.459 109 L N 5.314 126.248 121.223 -0.483 0.000 2.317 109 L HA 0.627 4.965 4.340 -0.004 0.000 0.281 109 L C -1.020 175.492 176.870 -0.597 0.000 1.024 109 L CA -0.328 54.273 54.840 -0.399 0.000 0.810 109 L CB 1.683 43.584 42.059 -0.263 0.000 1.240 109 L HN 0.470 nan 8.230 nan 0.000 0.427 110 F N 1.416 121.234 119.950 -0.219 0.000 2.449 110 F HA 0.314 4.839 4.527 -0.003 0.000 0.342 110 F C 0.321 175.855 175.800 -0.444 0.000 1.127 110 F CA -0.739 57.081 58.000 -0.301 0.000 0.975 110 F CB 1.375 40.180 39.000 -0.325 0.000 1.146 110 F HN 0.369 nan 8.300 nan 0.000 0.444 111 N N 2.235 120.801 118.700 -0.224 0.000 2.527 111 N HA 0.154 4.892 4.740 -0.004 0.000 0.236 111 N C 0.097 175.511 175.510 -0.159 0.000 0.999 111 N CA -0.233 52.695 53.050 -0.204 0.000 0.935 111 N CB 0.157 38.588 38.487 -0.094 0.000 1.132 111 N HN 0.590 nan 8.380 nan 0.000 0.511 112 H N -0.191 118.923 119.070 0.073 0.000 2.547 112 H HA 0.098 4.652 4.556 -0.003 0.000 0.266 112 H C 0.842 176.231 175.328 0.101 0.000 0.988 112 H CA 0.120 56.219 56.048 0.085 0.000 1.147 112 H CB 0.472 30.279 29.762 0.076 0.000 1.365 112 H HN 0.533 nan 8.280 nan 0.000 0.589 113 S N -0.564 115.260 115.700 0.207 0.000 2.713 113 S HA 0.028 4.495 4.470 -0.004 0.000 0.277 113 S C 0.773 175.460 174.600 0.146 0.000 1.168 113 S CA -0.420 57.901 58.200 0.203 0.000 0.994 113 S CB 1.583 64.954 63.200 0.286 0.000 1.054 113 S HN 0.188 nan 8.310 nan 0.000 0.555 114 D N -0.567 119.909 120.400 0.126 0.000 2.325 114 D HA 0.336 4.974 4.640 -0.004 0.000 0.225 114 D C -0.334 176.024 176.300 0.096 0.000 1.096 114 D CA 0.008 54.065 54.000 0.096 0.000 0.844 114 D CB 0.387 41.231 40.800 0.074 0.000 0.925 114 D HN 0.426 nan 8.370 nan 0.000 0.513 115 V N 1.288 121.278 119.914 0.127 0.000 2.656 115 V HA 0.285 4.402 4.120 -0.004 0.000 0.307 115 V C -0.393 175.783 176.094 0.137 0.000 1.051 115 V CA -1.270 61.102 62.300 0.120 0.000 0.893 115 V CB 2.071 33.973 31.823 0.132 0.000 0.999 115 V HN 0.101 nan 8.190 nan 0.000 0.426 116 D N 2.393 122.851 120.400 0.097 0.000 2.449 116 D HA 0.186 4.824 4.640 -0.004 0.000 0.236 116 D C -0.642 175.735 176.300 0.129 0.000 1.149 116 D CA 0.564 54.620 54.000 0.094 0.000 0.878 116 D CB 0.625 41.453 40.800 0.048 0.000 1.198 116 D HN 0.400 nan 8.370 nan 0.000 0.446 117 F N 1.035 120.976 119.950 -0.016 0.000 2.467 117 F HA 0.178 4.703 4.527 -0.003 0.000 0.336 117 F C 0.086 175.867 175.800 -0.032 0.000 1.123 117 F CA -0.818 57.162 58.000 -0.033 0.000 0.964 117 F CB 1.253 40.178 39.000 -0.125 0.000 1.136 117 F HN 0.143 nan 8.300 nan 0.000 0.447 118 E N 5.858 125.772 120.200 -0.477 0.000 2.130 118 E HA 0.382 4.729 4.350 -0.004 0.000 0.284 118 E C -1.458 174.985 176.600 -0.262 0.000 1.018 118 E CA -0.527 55.717 56.400 -0.260 0.000 0.817 118 E CB 1.260 30.837 29.700 -0.204 0.000 1.078 118 E HN 0.492 nan 8.360 nan 0.000 0.396 119 V N 5.414 125.358 119.914 0.051 0.000 2.383 119 V HA 0.219 4.337 4.120 -0.004 0.000 0.275 119 V C 0.070 176.198 176.094 0.057 0.000 1.036 119 V CA -0.537 61.843 62.300 0.133 0.000 0.889 119 V CB 1.195 33.123 31.823 0.174 0.000 0.985 119 V HN 0.641 nan 8.190 nan 0.000 0.459 120 K N 2.217 122.639 120.400 0.035 0.000 2.098 120 K HA 0.383 4.701 4.320 -0.004 0.000 0.261 120 K C -0.013 176.628 176.600 0.067 0.000 0.987 120 K CA -0.793 55.522 56.287 0.046 0.000 0.916 120 K CB 0.650 33.163 32.500 0.022 0.000 1.039 120 K HN 0.804 nan 8.250 nan 0.000 0.455 121 H N 0.209 119.279 119.070 -0.000 0.000 3.094 121 H HA 0.060 4.613 4.556 -0.004 0.000 0.320 121 H C 1.124 176.431 175.328 -0.035 0.000 1.000 121 H CA 2.052 58.081 56.048 -0.032 0.000 1.413 121 H CB 0.136 29.873 29.762 -0.041 0.000 1.405 121 H HN 0.739 nan 8.280 nan 0.000 0.586 122 G N 3.684 112.157 108.800 -0.545 0.000 2.234 122 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.235 122 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.235 122 G C -0.010 174.786 174.900 -0.172 0.000 0.997 122 G CA 0.067 44.938 45.100 -0.382 0.000 0.623 122 G HN 0.721 nan 8.290 nan 0.000 0.514 123 D N 1.154 121.496 120.400 -0.097 0.000 2.443 123 D HA 0.429 5.066 4.640 -0.004 0.000 0.239 123 D C 1.092 177.370 176.300 -0.036 0.000 1.136 123 D CA 0.046 54.028 54.000 -0.030 0.000 0.879 123 D CB 0.457 41.275 40.800 0.029 0.000 1.195 123 D HN 0.336 nan 8.370 nan 0.000 0.443 124 R N 1.668 122.158 120.500 -0.017 0.000 2.401 124 R HA 0.183 4.521 4.340 -0.004 0.000 0.299 124 R C 1.180 177.481 176.300 0.001 0.000 1.064 124 R CA 0.094 56.184 56.100 -0.016 0.000 1.000 124 R CB 0.374 30.670 30.300 -0.007 0.000 0.973 124 R HN 0.520 nan 8.270 nan 0.000 0.438 125 I N -1.257 119.310 120.570 -0.006 0.000 4.288 125 I HA 0.525 4.693 4.170 -0.004 0.000 0.331 125 I C 0.261 176.380 176.117 0.004 0.000 1.322 125 I CA -0.247 61.051 61.300 -0.003 0.000 1.149 125 I CB 0.715 38.713 38.000 -0.004 0.000 1.112 125 I HN 0.456 nan 8.210 nan 0.000 0.403 126 A N 1.705 124.535 122.820 0.017 0.000 2.567 126 A HA 0.554 4.872 4.320 -0.004 0.000 0.291 126 A C -1.465 176.150 177.584 0.052 0.000 1.048 126 A CA -0.618 51.440 52.037 0.036 0.000 0.661 126 A CB 0.969 20.000 19.000 0.053 0.000 1.288 126 A HN 0.378 nan 8.150 nan 0.000 0.424 127 Q N 0.146 119.983 119.800 0.062 0.000 2.306 127 Q HA 0.772 5.109 4.340 -0.004 0.000 0.265 127 Q C -1.732 174.355 176.000 0.146 0.000 1.022 127 Q CA -0.572 55.288 55.803 0.094 0.000 0.853 127 Q CB 1.853 30.629 28.738 0.063 0.000 1.327 127 Q HN 0.847 nan 8.270 nan 0.000 0.449 128 F N 3.531 123.510 119.950 0.049 0.000 2.361 128 F HA 0.515 5.040 4.527 -0.003 0.000 0.364 128 F C -1.270 174.581 175.800 0.086 0.000 1.117 128 F CA -0.849 57.204 58.000 0.088 0.000 1.071 128 F CB 0.787 39.889 39.000 0.171 0.000 1.188 128 F HN 0.518 nan 8.300 nan 0.000 0.464 129 I N 6.083 126.510 120.570 -0.238 0.000 2.362 129 I HA 0.258 4.426 4.170 -0.004 0.000 0.289 129 I C -0.595 175.413 176.117 -0.181 0.000 0.994 129 I CA -0.653 60.582 61.300 -0.108 0.000 1.158 129 I CB 1.184 39.138 38.000 -0.076 0.000 1.315 129 I HN 0.502 nan 8.210 nan 0.000 0.451 130 C N 5.480 124.771 119.300 -0.014 0.000 2.527 130 C HA 0.399 4.857 4.460 -0.004 0.000 0.396 130 C C 0.389 175.385 174.990 0.011 0.000 1.289 130 C CA -0.311 58.713 59.018 0.009 0.000 2.047 130 C CB -0.541 27.250 27.740 0.085 0.000 2.568 130 C HN 0.707 nan 8.230 nan 0.000 0.573 131 E N 1.187 121.407 120.200 0.034 0.000 2.383 131 E HA 0.635 4.982 4.350 -0.004 0.000 0.275 131 E C -0.881 175.800 176.600 0.134 0.000 0.918 131 E CA -0.823 55.620 56.400 0.071 0.000 0.764 131 E CB 2.351 32.092 29.700 0.068 0.000 1.252 131 E HN 0.775 nan 8.360 nan 0.000 0.449 132 R N 1.318 121.898 120.500 0.133 0.000 2.698 132 R HA 0.528 4.866 4.340 -0.004 0.000 0.275 132 R C -1.055 175.367 176.300 0.203 0.000 1.001 132 R CA -0.751 55.462 56.100 0.187 0.000 0.896 132 R CB 0.921 31.280 30.300 0.098 0.000 1.218 132 R HN 0.413 nan 8.270 nan 0.000 0.462 133 I N 3.752 124.445 120.570 0.206 0.000 2.588 133 I HA 0.208 4.375 4.170 -0.004 0.000 0.283 133 I C -0.104 176.007 176.117 -0.011 0.000 1.119 133 I CA -0.042 61.276 61.300 0.029 0.000 1.419 133 I CB 0.227 38.214 38.000 -0.022 0.000 1.394 133 I HN 0.601 nan 8.210 nan 0.000 0.562 134 F N 4.993 124.715 119.950 -0.380 0.000 2.640 134 F HA 0.611 5.134 4.527 -0.006 0.000 0.324 134 F C -1.613 173.784 175.800 -0.672 0.000 1.077 134 F CA -1.135 56.617 58.000 -0.414 0.000 0.965 134 F CB 1.218 40.143 39.000 -0.126 0.000 1.351 134 F HN 0.135 nan 8.300 nan 0.000 0.487 135 Y N 2.134 122.439 120.300 0.008 0.000 2.805 135 Y HA 0.454 5.003 4.550 -0.003 0.000 0.339 135 Y C -2.241 173.660 175.900 0.001 0.000 1.012 135 Y CA -2.078 55.975 58.100 -0.078 0.000 1.262 135 Y CB -0.160 38.301 38.460 0.001 0.000 1.100 135 Y HN 0.444 nan 8.280 nan 0.000 0.559 136 P HA 0.134 nan 4.420 nan 0.000 0.277 136 P C -0.669 176.677 177.300 0.077 0.000 1.271 136 P CA -0.795 62.370 63.100 0.108 0.000 0.795 136 P CB 1.081 32.828 31.700 0.077 0.000 1.101 137 Q N -0.056 119.793 119.800 0.082 0.000 2.392 137 Q HA 0.258 4.595 4.340 -0.004 0.000 0.262 137 Q C -1.185 174.834 176.000 0.032 0.000 1.003 137 Q CA -0.398 55.437 55.803 0.054 0.000 0.888 137 Q CB 0.367 29.136 28.738 0.052 0.000 1.260 137 Q HN 0.365 nan 8.270 nan 0.000 0.435 138 L N 5.339 126.575 121.223 0.021 0.000 2.341 138 L HA 0.616 4.953 4.340 -0.004 0.000 0.278 138 L C -1.324 175.551 176.870 0.009 0.000 1.005 138 L CA -0.577 54.268 54.840 0.008 0.000 0.818 138 L CB 1.831 43.892 42.059 0.003 0.000 1.259 138 L HN 0.540 nan 8.230 nan 0.000 0.418 139 V N 2.157 122.074 119.914 0.006 0.000 3.078 139 V HA 0.664 4.781 4.120 -0.004 0.000 0.311 139 V C -0.441 175.655 176.094 0.002 0.000 1.138 139 V CA -0.972 61.331 62.300 0.006 0.000 1.007 139 V CB 2.121 33.949 31.823 0.009 0.000 1.045 139 V HN 0.713 nan 8.190 nan 0.000 0.432 140 M N 3.037 122.638 119.600 0.002 0.000 2.342 140 M HA 0.782 5.259 4.480 -0.004 0.000 0.332 140 M C -0.187 176.114 176.300 0.002 0.000 1.166 140 M CA -0.529 54.772 55.300 0.000 0.000 1.086 140 M CB 1.330 33.929 32.600 -0.001 0.000 1.541 140 M HN 1.028 nan 8.290 nan 0.000 0.462 141 V N -1.085 118.830 119.914 0.001 0.000 3.102 141 V HA 0.512 4.630 4.120 -0.004 0.000 0.312 141 V C 0.339 176.433 176.094 0.001 0.000 1.135 141 V CA -0.765 61.536 62.300 0.002 0.000 1.022 141 V CB 1.759 33.584 31.823 0.003 0.000 1.056 141 V HN 0.858 nan 8.190 nan 0.000 0.436 142 D N 1.711 122.111 120.400 0.001 0.000 2.084 142 D HA 0.131 4.768 4.640 -0.004 0.000 0.196 142 D C 0.580 176.880 176.300 0.000 0.000 0.985 142 D CA 2.538 56.538 54.000 0.001 0.000 0.826 142 D CB 0.121 40.921 40.800 0.001 0.000 0.978 142 D HN 1.142 nan 8.370 nan 0.000 0.456 143 K N -1.227 119.173 120.400 0.001 0.000 2.546 143 K HA 0.747 5.064 4.320 -0.004 0.000 0.264 143 K C -0.672 175.929 176.600 0.001 0.000 0.937 143 K CA -0.370 55.917 56.287 0.000 0.000 0.833 143 K CB 1.289 33.789 32.500 0.000 0.000 1.378 143 K HN 0.220 nan 8.250 nan 0.000 0.432 144 L N 0.000 121.224 121.223 0.001 0.000 2.949 144 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 144 L CA 0.000 54.841 54.840 0.002 0.000 0.813 144 L CB 0.000 42.061 42.059 0.003 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502