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 2vmb_1_B DATA FIRST_RESID 62 DATA SEQUENCE GISTPDLALI TRQLATLVQS GMPLEECLRA VAEQSEKPRI RTMLVAVRAK DATA SEQUENCE VTEGYTLSDS LGDYPHVFDE LFRSMVAAGE KSGHLDSVLE RLADYAENRQ DATA SEQUENCE KMRSKLQQAS ENLYF 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 62 G C 0.000 174.865 174.900 -0.058 0.000 0.946 62 G CA 0.000 45.085 45.100 -0.024 0.000 0.502 63 I N -2.008 118.508 120.570 -0.089 0.000 3.074 63 I HA 0.867 5.037 4.170 0.000 0.000 0.310 63 I C 0.347 176.420 176.117 -0.073 0.000 1.153 63 I CA -1.137 60.110 61.300 -0.088 0.000 0.993 63 I CB 2.072 39.999 38.000 -0.122 0.000 1.237 63 I HN 0.154 nan 8.210 nan 0.000 0.443 64 S N 1.074 116.741 115.700 -0.055 0.000 2.589 64 S HA 0.081 4.552 4.470 0.000 0.000 0.265 64 S C 1.280 175.857 174.600 -0.038 0.000 1.342 64 S CA 0.283 58.459 58.200 -0.039 0.000 1.005 64 S CB 1.079 64.261 63.200 -0.029 0.000 0.909 64 S HN 0.961 nan 8.310 nan 0.000 0.555 65 T N -1.435 113.105 114.554 -0.024 0.000 2.821 65 T HA 0.043 4.393 4.350 0.000 0.000 0.267 65 T C -1.023 173.672 174.700 -0.008 0.000 1.046 65 T CA 0.975 63.067 62.100 -0.014 0.000 1.139 65 T CB -1.855 67.006 68.868 -0.012 0.000 0.871 65 T HN 0.541 nan 8.240 nan 0.000 0.454 66 P HA 0.007 nan 4.420 nan 0.000 0.217 66 P C 1.186 178.485 177.300 -0.002 0.000 1.150 66 P CA 1.122 64.220 63.100 -0.004 0.000 0.832 66 P CB -0.145 31.551 31.700 -0.007 0.000 0.787 67 D N -0.891 119.499 120.400 -0.015 0.000 2.144 67 D HA -0.107 4.533 4.640 0.000 0.000 0.200 67 D C 1.886 178.174 176.300 -0.019 0.000 0.978 67 D CA 0.832 54.819 54.000 -0.021 0.000 0.833 67 D CB -0.641 40.135 40.800 -0.039 0.000 0.961 67 D HN 0.043 nan 8.370 nan 0.000 0.470 68 L N 1.171 122.375 121.223 -0.031 0.000 2.046 68 L HA -0.087 4.253 4.340 0.000 0.000 0.208 68 L C 2.169 179.082 176.870 0.072 0.000 1.077 68 L CA 1.758 56.589 54.840 -0.014 0.000 0.747 68 L CB -0.745 41.295 42.059 -0.033 0.000 0.896 68 L HN -0.049 nan 8.230 nan 0.000 0.432 69 A N -0.775 122.082 122.820 0.062 0.000 1.933 69 A HA -0.198 4.122 4.320 0.000 0.000 0.218 69 A C 2.225 179.852 177.584 0.072 0.000 1.175 69 A CA 1.960 54.043 52.037 0.078 0.000 0.628 69 A CB -0.954 18.074 19.000 0.046 0.000 0.814 69 A HN 0.498 nan 8.150 nan 0.000 0.444 70 L N 0.678 121.931 121.223 0.049 0.000 2.005 70 L HA -0.086 4.254 4.340 0.000 0.000 0.207 70 L C 2.356 179.260 176.870 0.058 0.000 1.072 70 L CA 2.266 57.132 54.840 0.043 0.000 0.744 70 L CB -0.597 41.476 42.059 0.024 0.000 0.895 70 L HN 0.577 nan 8.230 nan 0.000 0.433 71 I N -2.503 118.106 120.570 0.065 0.000 2.394 71 I HA -0.176 3.994 4.170 0.000 0.000 0.251 71 I C 2.240 178.434 176.117 0.128 0.000 1.136 71 I CA 1.645 62.996 61.300 0.084 0.000 1.425 71 I CB -1.353 36.696 38.000 0.081 0.000 1.079 71 I HN 0.441 nan 8.210 nan 0.000 0.425 72 T N -0.510 114.147 114.554 0.171 0.000 2.812 72 T HA -0.127 4.223 4.350 0.000 0.000 0.264 72 T C 2.040 176.821 174.700 0.135 0.000 1.042 72 T CA 1.260 63.491 62.100 0.219 0.000 1.140 72 T CB -0.389 68.673 68.868 0.324 0.000 0.870 72 T HN 0.330 nan 8.240 nan 0.000 0.445 73 R N 1.505 122.066 120.500 0.102 0.000 2.073 73 R HA 0.015 4.355 4.340 0.000 0.000 0.234 73 R C 2.575 178.909 176.300 0.057 0.000 1.134 73 R CA 1.742 57.884 56.100 0.069 0.000 0.952 73 R CB -0.869 29.464 30.300 0.055 0.000 0.850 73 R HN 0.615 nan 8.270 nan 0.000 0.433 74 Q N -0.356 119.478 119.800 0.056 0.000 2.050 74 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 74 Q C 2.026 178.053 176.000 0.045 0.000 0.980 74 Q CA 1.632 57.461 55.803 0.044 0.000 0.840 74 Q CB -0.309 28.453 28.738 0.040 0.000 0.898 74 Q HN 0.246 nan 8.270 nan 0.000 0.424 75 L N 0.769 122.028 121.223 0.059 0.000 2.017 75 L HA -0.160 4.180 4.340 0.000 0.000 0.208 75 L C 2.214 179.110 176.870 0.044 0.000 1.073 75 L CA 2.135 57.008 54.840 0.054 0.000 0.745 75 L CB -0.872 41.231 42.059 0.073 0.000 0.894 75 L HN 0.157 nan 8.230 nan 0.000 0.432 76 A N -1.725 121.125 122.820 0.050 0.000 1.908 76 A HA -0.239 4.081 4.320 0.000 0.000 0.218 76 A C 2.263 179.863 177.584 0.027 0.000 1.181 76 A CA 2.431 54.489 52.037 0.035 0.000 0.627 76 A CB -1.243 17.778 19.000 0.036 0.000 0.818 76 A HN 0.532 nan 8.150 nan 0.000 0.445 77 T N 0.409 114.980 114.554 0.029 0.000 2.708 77 T HA -0.093 4.257 4.350 0.000 0.000 0.266 77 T C 1.821 176.533 174.700 0.019 0.000 1.037 77 T CA 1.571 63.685 62.100 0.023 0.000 1.146 77 T CB -0.371 68.511 68.868 0.023 0.000 0.865 77 T HN 0.379 nan 8.240 nan 0.000 0.435 78 L N 0.531 121.766 121.223 0.021 0.000 2.072 78 L HA -0.034 4.306 4.340 0.000 0.000 0.205 78 L C 2.699 179.577 176.870 0.014 0.000 1.079 78 L CA 0.738 55.588 54.840 0.017 0.000 0.752 78 L CB -0.647 41.423 42.059 0.017 0.000 0.906 78 L HN 0.115 nan 8.230 nan 0.000 0.436 79 V N -0.381 119.542 119.914 0.016 0.000 2.343 79 V HA -0.303 3.817 4.120 0.000 0.000 0.247 79 V C 2.394 178.494 176.094 0.011 0.000 1.051 79 V CA 1.700 64.007 62.300 0.012 0.000 1.036 79 V CB -0.540 31.290 31.823 0.012 0.000 0.654 79 V HN 0.499 nan 8.190 nan 0.000 0.451 80 Q N 0.168 119.976 119.800 0.013 0.000 2.291 80 Q HA -0.134 4.206 4.340 0.000 0.000 0.205 80 Q C 2.338 178.345 176.000 0.011 0.000 0.970 80 Q CA 1.523 57.334 55.803 0.013 0.000 0.876 80 Q CB -0.215 28.532 28.738 0.014 0.000 0.935 80 Q HN 0.802 nan 8.270 nan 0.000 0.455 81 S N -1.101 114.605 115.700 0.011 0.000 2.515 81 S HA 0.036 4.506 4.470 0.000 0.000 0.231 81 S C 1.493 176.097 174.600 0.007 0.000 0.987 81 S CA 0.718 58.923 58.200 0.009 0.000 0.936 81 S CB 0.183 63.388 63.200 0.009 0.000 0.766 81 S HN 0.518 nan 8.310 nan 0.000 0.528 82 G N 0.740 109.544 108.800 0.006 0.000 2.179 82 G HA2 -0.264 3.697 3.960 0.000 0.000 0.220 82 G HA3 -0.264 3.697 3.960 0.000 0.000 0.220 82 G C -0.049 174.853 174.900 0.003 0.000 0.990 82 G CA 0.074 45.176 45.100 0.004 0.000 0.646 82 G HN 0.674 nan 8.290 nan 0.000 0.517 83 M N 1.940 121.542 119.600 0.005 0.000 2.239 83 M HA 0.475 4.955 4.480 0.000 0.000 0.348 83 M C -1.883 174.419 176.300 0.004 0.000 1.239 83 M CA -1.236 54.067 55.300 0.005 0.000 1.114 83 M CB 0.444 33.048 32.600 0.007 0.000 1.641 83 M HN -0.027 nan 8.290 nan 0.000 0.453 84 P HA -0.073 nan 4.420 nan 0.000 0.265 84 P C 0.277 177.579 177.300 0.004 0.000 1.187 84 P CA -0.185 62.916 63.100 0.002 0.000 0.766 84 P CB 0.443 32.144 31.700 0.002 0.000 0.820 85 L N 4.406 125.631 121.223 0.003 0.000 2.043 85 L HA -0.245 4.096 4.340 0.000 0.000 0.212 85 L C 2.025 178.900 176.870 0.008 0.000 1.075 85 L CA 2.239 57.082 54.840 0.005 0.000 0.752 85 L CB -1.231 40.830 42.059 0.004 0.000 0.891 85 L HN 0.456 nan 8.230 nan 0.000 0.432 86 E N -0.858 119.347 120.200 0.009 0.000 2.110 86 E HA -0.241 4.109 4.350 0.000 0.000 0.193 86 E C 1.876 178.483 176.600 0.011 0.000 0.988 86 E CA 1.829 58.236 56.400 0.012 0.000 0.804 86 E CB -0.734 28.975 29.700 0.014 0.000 0.745 86 E HN 0.640 nan 8.360 nan 0.000 0.458 87 E N 0.095 120.300 120.200 0.009 0.000 2.106 87 E HA -0.119 4.231 4.350 0.000 0.000 0.192 87 E C 2.098 178.703 176.600 0.010 0.000 0.984 87 E CA 1.242 57.647 56.400 0.009 0.000 0.806 87 E CB -0.245 29.459 29.700 0.007 0.000 0.750 87 E HN 0.381 nan 8.360 nan 0.000 0.458 88 C N 0.769 120.075 119.300 0.010 0.000 2.413 88 C HA -0.126 4.334 4.460 0.000 0.000 0.276 88 C C 2.617 177.615 174.990 0.013 0.000 1.248 88 C CA 0.477 59.502 59.018 0.012 0.000 1.742 88 C CB -0.968 26.780 27.740 0.013 0.000 2.017 88 C HN 0.385 nan 8.230 nan 0.000 0.481 89 L N 0.390 121.620 121.223 0.011 0.000 2.046 89 L HA -0.148 4.193 4.340 0.000 0.000 0.208 89 L C 2.899 179.775 176.870 0.009 0.000 1.077 89 L CA 1.470 56.316 54.840 0.009 0.000 0.747 89 L CB -0.704 41.358 42.059 0.005 0.000 0.896 89 L HN 0.353 nan 8.230 nan 0.000 0.432 90 R N 0.385 120.891 120.500 0.010 0.000 2.083 90 R HA -0.213 4.128 4.340 0.000 0.000 0.237 90 R C 2.323 178.629 176.300 0.009 0.000 1.137 90 R CA 1.637 57.742 56.100 0.009 0.000 0.951 90 R CB -0.285 30.021 30.300 0.010 0.000 0.851 90 R HN 0.344 nan 8.270 nan 0.000 0.434 91 A N 0.279 123.105 122.820 0.010 0.000 1.902 91 A HA -0.114 4.206 4.320 0.000 0.000 0.217 91 A C 2.289 179.880 177.584 0.011 0.000 1.181 91 A CA 1.732 53.775 52.037 0.010 0.000 0.623 91 A CB -0.573 18.434 19.000 0.011 0.000 0.818 91 A HN 0.247 nan 8.150 nan 0.000 0.443 92 V N -0.141 119.781 119.914 0.014 0.000 2.343 92 V HA -0.227 3.893 4.120 0.000 0.000 0.247 92 V C 3.037 179.137 176.094 0.011 0.000 1.051 92 V CA 1.859 64.169 62.300 0.017 0.000 1.036 92 V CB -1.353 30.485 31.823 0.026 0.000 0.654 92 V HN 0.621 nan 8.190 nan 0.000 0.451 93 A N -0.159 122.665 122.820 0.006 0.000 1.865 93 A HA -0.263 4.057 4.320 0.000 0.000 0.217 93 A C 2.190 179.775 177.584 0.002 0.000 1.191 93 A CA 1.979 54.017 52.037 0.001 0.000 0.623 93 A CB -0.565 18.434 19.000 -0.001 0.000 0.826 93 A HN 0.603 nan 8.150 nan 0.000 0.444 94 E N -0.436 119.766 120.200 0.004 0.000 2.160 94 E HA -0.234 4.116 4.350 0.000 0.000 0.195 94 E C 2.028 178.631 176.600 0.004 0.000 0.991 94 E CA 1.407 57.810 56.400 0.005 0.000 0.810 94 E CB -0.181 29.522 29.700 0.006 0.000 0.742 94 E HN 0.745 nan 8.360 nan 0.000 0.466 95 Q N 0.287 120.090 119.800 0.006 0.000 2.451 95 Q HA 0.063 4.404 4.340 0.000 0.000 0.206 95 Q C 0.561 176.564 176.000 0.004 0.000 0.947 95 Q CA -0.151 55.655 55.803 0.006 0.000 0.937 95 Q CB 0.560 29.303 28.738 0.009 0.000 1.025 95 Q HN -0.079 nan 8.270 nan 0.000 0.511 96 S N 0.646 116.348 115.700 0.002 0.000 2.528 96 S HA 0.022 4.492 4.470 0.000 0.000 0.277 96 S C 0.739 175.337 174.600 -0.003 0.000 1.297 96 S CA -0.310 57.889 58.200 -0.001 0.000 1.052 96 S CB 0.763 63.959 63.200 -0.006 0.000 0.917 96 S HN 0.218 nan 8.310 nan 0.000 0.492 97 E N 2.873 123.071 120.200 -0.004 0.000 2.427 97 E HA 0.025 4.375 4.350 0.000 0.000 0.196 97 E C -0.111 176.485 176.600 -0.007 0.000 1.028 97 E CA 0.596 56.993 56.400 -0.005 0.000 0.864 97 E CB 0.210 29.907 29.700 -0.005 0.000 0.813 97 E HN 0.513 nan 8.360 nan 0.000 0.514 98 K N 1.286 121.680 120.400 -0.011 0.000 2.316 98 K HA 0.171 4.491 4.320 0.000 0.000 0.267 98 K C -2.183 174.409 176.600 -0.013 0.000 1.025 98 K CA -1.857 54.422 56.287 -0.014 0.000 0.896 98 K CB 1.677 34.165 32.500 -0.020 0.000 1.124 98 K HN -0.219 nan 8.250 nan 0.000 0.451 99 P HA -0.223 nan 4.420 nan 0.000 0.217 99 P C 1.152 178.448 177.300 -0.007 0.000 1.151 99 P CA 1.227 64.324 63.100 -0.006 0.000 0.849 99 P CB 0.222 31.921 31.700 -0.003 0.000 0.787 100 R N -0.319 120.175 120.500 -0.010 0.000 2.096 100 R HA -0.073 4.267 4.340 0.000 0.000 0.235 100 R C 2.186 178.468 176.300 -0.030 0.000 1.127 100 R CA 1.243 57.338 56.100 -0.009 0.000 0.968 100 R CB -0.645 29.650 30.300 -0.009 0.000 0.861 100 R HN 0.161 nan 8.270 nan 0.000 0.440 101 I N -0.067 120.478 120.570 -0.042 0.000 2.286 101 I HA -0.222 3.949 4.170 0.000 0.000 0.245 101 I C 2.701 178.785 176.117 -0.055 0.000 1.104 101 I CA 0.922 62.184 61.300 -0.063 0.000 1.397 101 I CB -0.304 37.666 38.000 -0.051 0.000 1.072 101 I HN 0.220 nan 8.210 nan 0.000 0.417 102 R N 0.708 121.189 120.500 -0.031 0.000 2.096 102 R HA -0.190 4.150 4.340 0.000 0.000 0.240 102 R C 2.288 178.574 176.300 -0.023 0.000 1.139 102 R CA 2.343 58.430 56.100 -0.021 0.000 0.952 102 R CB -0.357 29.938 30.300 -0.009 0.000 0.854 102 R HN 0.238 nan 8.270 nan 0.000 0.436 103 T N 1.201 115.746 114.554 -0.015 0.000 2.720 103 T HA -0.230 4.120 4.350 0.000 0.000 0.268 103 T C 1.678 176.372 174.700 -0.011 0.000 1.037 103 T CA 1.747 63.849 62.100 0.005 0.000 1.144 103 T CB -0.201 68.683 68.868 0.027 0.000 0.864 103 T HN 0.352 nan 8.240 nan 0.000 0.444 104 M N 0.463 120.007 119.600 -0.093 0.000 2.086 104 M HA -0.039 4.441 4.480 0.000 0.000 0.261 104 M C 1.984 178.145 176.300 -0.232 0.000 1.067 104 M CA 1.696 56.801 55.300 -0.326 0.000 1.116 104 M CB -0.262 31.980 32.600 -0.596 0.000 1.348 104 M HN 0.204 nan 8.290 nan 0.000 0.407 105 L N -0.427 120.718 121.223 -0.129 0.000 2.093 105 L HA -0.146 4.194 4.340 0.000 0.000 0.208 105 L C 2.350 179.203 176.870 -0.028 0.000 1.085 105 L CA 0.536 55.336 54.840 -0.067 0.000 0.755 105 L CB -0.574 41.465 42.059 -0.032 0.000 0.904 105 L HN 0.197 nan 8.230 nan 0.000 0.435 106 V N 0.137 120.043 119.914 -0.014 0.000 2.407 106 V HA -0.288 3.832 4.120 0.000 0.000 0.248 106 V C 2.726 178.835 176.094 0.026 0.000 1.055 106 V CA 1.840 64.146 62.300 0.009 0.000 1.049 106 V CB -0.785 31.046 31.823 0.014 0.000 0.662 106 V HN 0.481 nan 8.190 nan 0.000 0.455 107 A N -0.408 122.436 122.820 0.040 0.000 1.898 107 A HA -0.126 4.194 4.320 0.000 0.000 0.216 107 A C 2.389 180.023 177.584 0.082 0.000 1.181 107 A CA 1.833 53.920 52.037 0.085 0.000 0.620 107 A CB -0.608 18.497 19.000 0.175 0.000 0.819 107 A HN 0.316 nan 8.150 nan 0.000 0.442 108 V N 0.162 120.110 119.914 0.057 0.000 2.295 108 V HA -0.270 3.850 4.120 0.000 0.000 0.246 108 V C 2.659 178.771 176.094 0.031 0.000 1.049 108 V CA 2.324 64.648 62.300 0.039 0.000 1.024 108 V CB -0.793 31.016 31.823 -0.024 0.000 0.648 108 V HN 0.665 nan 8.190 nan 0.000 0.447 109 R N 0.160 120.674 120.500 0.022 0.000 2.083 109 R HA -0.209 4.131 4.340 0.000 0.000 0.237 109 R C 2.318 178.645 176.300 0.046 0.000 1.137 109 R CA 1.859 57.976 56.100 0.028 0.000 0.951 109 R CB -0.508 29.804 30.300 0.019 0.000 0.851 109 R HN 0.489 nan 8.270 nan 0.000 0.434 110 A N 1.244 124.095 122.820 0.051 0.000 1.908 110 A HA -0.192 4.128 4.320 0.000 0.000 0.218 110 A C 2.010 179.655 177.584 0.101 0.000 1.181 110 A CA 1.678 53.753 52.037 0.064 0.000 0.627 110 A CB -0.368 18.667 19.000 0.058 0.000 0.818 110 A HN 0.357 nan 8.150 nan 0.000 0.445 111 K N -0.515 119.949 120.400 0.106 0.000 2.057 111 K HA -0.063 4.257 4.320 0.000 0.000 0.206 111 K C 1.942 178.697 176.600 0.259 0.000 1.050 111 K CA 1.371 57.774 56.287 0.194 0.000 0.935 111 K CB -0.444 32.064 32.500 0.014 0.000 0.715 111 K HN 0.323 nan 8.250 nan 0.000 0.439 112 V N 1.840 121.838 119.914 0.140 0.000 2.287 112 V HA -0.289 3.831 4.120 0.000 0.000 0.248 112 V C 2.715 178.854 176.094 0.076 0.000 1.053 112 V CA 2.480 64.841 62.300 0.102 0.000 1.027 112 V CB -1.108 30.748 31.823 0.055 0.000 0.646 112 V HN 0.584 nan 8.190 nan 0.000 0.447 113 T N -1.489 113.104 114.554 0.066 0.000 2.803 113 T HA -0.239 4.111 4.350 0.000 0.000 0.269 113 T C 1.505 176.227 174.700 0.038 0.000 1.052 113 T CA 1.787 63.913 62.100 0.043 0.000 1.136 113 T CB -0.465 68.426 68.868 0.039 0.000 0.864 113 T HN 0.605 nan 8.240 nan 0.000 0.467 114 E N 0.821 121.064 120.200 0.072 0.000 2.482 114 E HA 0.306 4.656 4.350 0.000 0.000 0.196 114 E C 1.547 178.095 176.600 -0.087 0.000 1.047 114 E CA 0.256 56.678 56.400 0.036 0.000 0.869 114 E CB -0.199 29.588 29.700 0.145 0.000 0.836 114 E HN 0.743 nan 8.360 nan 0.000 0.520 115 G N 0.276 109.041 108.800 -0.059 0.000 2.179 115 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 115 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 115 G C -0.263 174.543 174.900 -0.156 0.000 0.990 115 G CA -0.466 44.560 45.100 -0.124 0.000 0.646 115 G HN 0.179 nan 8.290 nan 0.000 0.517 116 Y N 2.534 122.835 120.300 0.002 0.000 2.411 116 Y HA 0.421 4.971 4.550 0.000 0.000 0.333 116 Y C 1.780 177.679 175.900 -0.002 0.000 1.186 116 Y CA 0.562 58.663 58.100 0.002 0.000 1.381 116 Y CB 0.559 39.023 38.460 0.007 0.000 1.273 116 Y HN 0.289 nan 8.280 nan 0.000 0.546 117 T N 0.385 115.032 114.554 0.154 0.000 2.856 117 T HA 0.042 4.392 4.350 0.000 0.000 0.306 117 T C 1.081 175.825 174.700 0.074 0.000 1.062 117 T CA -0.766 61.383 62.100 0.082 0.000 1.083 117 T CB 0.720 69.620 68.868 0.054 0.000 0.984 117 T HN 0.649 nan 8.240 nan 0.000 0.542 118 L N 2.041 123.284 121.223 0.034 0.000 2.017 118 L HA -0.072 4.268 4.340 0.000 0.000 0.208 118 L C 2.801 179.665 176.870 -0.010 0.000 1.073 118 L CA 2.577 57.419 54.840 0.003 0.000 0.745 118 L CB -1.395 40.656 42.059 -0.013 0.000 0.894 118 L HN 0.995 nan 8.230 nan 0.000 0.432 119 S N -1.275 114.430 115.700 0.007 0.000 2.359 119 S HA -0.279 4.192 4.470 0.000 0.000 0.223 119 S C 1.898 176.509 174.600 0.019 0.000 1.039 119 S CA 1.346 59.554 58.200 0.015 0.000 1.042 119 S CB -1.103 62.111 63.200 0.024 0.000 0.915 119 S HN 0.591 nan 8.310 nan 0.000 0.439 120 D N 1.604 122.026 120.400 0.037 0.000 2.104 120 D HA -0.079 4.561 4.640 0.000 0.000 0.194 120 D C 2.099 178.398 176.300 -0.002 0.000 0.994 120 D CA 1.727 55.750 54.000 0.038 0.000 0.830 120 D CB -0.529 40.332 40.800 0.102 0.000 0.959 120 D HN 0.462 nan 8.370 nan 0.000 0.452 121 S N -0.347 115.353 115.700 0.001 0.000 2.370 121 S HA -0.129 4.342 4.470 0.000 0.000 0.226 121 S C 2.142 176.760 174.600 0.030 0.000 1.033 121 S CA 0.743 58.932 58.200 -0.018 0.000 1.011 121 S CB -0.351 62.854 63.200 0.007 0.000 0.852 121 S HN 0.335 nan 8.310 nan 0.000 0.457 122 L N 1.224 122.433 121.223 -0.025 0.000 2.275 122 L HA -0.018 4.322 4.340 0.000 0.000 0.215 122 L C 2.675 179.627 176.870 0.136 0.000 1.119 122 L CA 0.825 55.643 54.840 -0.037 0.000 0.790 122 L CB -1.116 40.724 42.059 -0.366 0.000 0.919 122 L HN 0.415 nan 8.230 nan 0.000 0.443 123 G N -0.227 108.609 108.800 0.059 0.000 2.499 123 G HA2 -0.259 3.701 3.960 0.000 0.000 0.221 123 G HA3 -0.259 3.701 3.960 0.000 0.000 0.221 123 G C 1.008 175.904 174.900 -0.006 0.000 1.109 123 G CA 0.763 45.884 45.100 0.034 0.000 0.749 123 G HN 0.314 nan 8.290 nan 0.000 0.568 124 D N -0.968 119.414 120.400 -0.031 0.000 2.363 124 D HA 0.050 4.690 4.640 0.000 0.000 0.220 124 D C -0.064 175.935 176.300 -0.501 0.000 0.994 124 D CA 0.422 54.272 54.000 -0.250 0.000 0.890 124 D CB 0.006 40.620 40.800 -0.311 0.000 0.906 124 D HN 0.491 nan 8.370 nan 0.000 0.530 125 Y N -0.569 119.787 120.300 0.094 0.000 2.480 125 Y HA 0.235 4.785 4.550 0.000 0.000 0.356 125 Y C -1.665 174.286 175.900 0.085 0.000 0.922 125 Y CA -1.623 56.548 58.100 0.118 0.000 1.146 125 Y CB 1.287 39.862 38.460 0.192 0.000 1.185 125 Y HN -0.063 nan 8.280 nan 0.000 0.624 126 P HA -0.129 nan 4.420 nan 0.000 0.229 126 P C 0.561 177.738 177.300 -0.206 0.000 1.160 126 P CA 1.517 64.582 63.100 -0.058 0.000 0.777 126 P CB 0.314 31.922 31.700 -0.154 0.000 0.814 127 H N -1.108 117.964 119.070 0.004 0.000 2.495 127 H HA -0.001 4.556 4.556 0.000 0.000 0.287 127 H C 1.832 177.095 175.328 -0.108 0.000 1.033 127 H CA 0.750 56.777 56.048 -0.036 0.000 1.307 127 H CB -0.268 29.478 29.762 -0.026 0.000 1.401 127 H HN -0.032 nan 8.280 nan 0.000 0.555 128 V N -0.708 119.137 119.914 -0.115 0.000 2.581 128 V HA 0.010 4.130 4.120 0.000 0.000 0.240 128 V C -0.089 175.567 176.094 -0.731 0.000 1.054 128 V CA 0.737 62.742 62.300 -0.493 0.000 1.076 128 V CB 0.105 31.453 31.823 -0.791 0.000 0.748 128 V HN 0.117 nan 8.190 nan 0.000 0.474 129 F N 2.181 122.015 119.950 -0.192 0.000 2.347 129 F HA 0.452 4.979 4.527 0.000 0.000 0.366 129 F C 0.247 175.973 175.800 -0.123 0.000 1.107 129 F CA -1.984 55.800 58.000 -0.361 0.000 1.058 129 F CB 0.257 38.998 39.000 -0.432 0.000 1.236 129 F HN 0.177 nan 8.300 nan 0.000 0.456 130 D N 1.062 121.515 120.400 0.089 0.000 2.384 130 D HA -0.005 4.635 4.640 0.000 0.000 0.244 130 D C 1.168 177.549 176.300 0.136 0.000 1.251 130 D CA -0.301 53.752 54.000 0.089 0.000 0.961 130 D CB 0.615 41.463 40.800 0.080 0.000 1.116 130 D HN 0.629 nan 8.370 nan 0.000 0.484 131 E N -1.097 119.149 120.200 0.076 0.000 2.085 131 E HA -0.203 4.147 4.350 0.000 0.000 0.194 131 E C 1.931 178.580 176.600 0.080 0.000 0.994 131 E CA 0.763 57.203 56.400 0.066 0.000 0.801 131 E CB -0.116 29.603 29.700 0.031 0.000 0.743 131 E HN 0.428 nan 8.360 nan 0.000 0.453 132 L N 0.291 121.555 121.223 0.069 0.000 2.046 132 L HA -0.114 4.227 4.340 0.000 0.000 0.208 132 L C 2.034 178.931 176.870 0.046 0.000 1.077 132 L CA 1.693 56.547 54.840 0.023 0.000 0.747 132 L CB -0.882 41.159 42.059 -0.030 0.000 0.896 132 L HN 0.249 nan 8.230 nan 0.000 0.432 133 F N 0.499 120.436 119.950 -0.021 0.000 2.043 133 F HA -0.322 4.205 4.527 0.000 0.000 0.297 133 F C 2.616 178.422 175.800 0.010 0.000 1.121 133 F CA 2.093 60.102 58.000 0.015 0.000 1.199 133 F CB -0.139 38.939 39.000 0.129 0.000 0.968 133 F HN 0.040 nan 8.300 nan 0.000 0.478 134 R N -0.405 120.319 120.500 0.373 0.000 2.092 134 R HA -0.122 4.218 4.340 0.000 0.000 0.231 134 R C 2.368 178.721 176.300 0.088 0.000 1.119 134 R CA 1.426 57.659 56.100 0.222 0.000 0.970 134 R CB -0.710 29.687 30.300 0.161 0.000 0.864 134 R HN 0.240 nan 8.270 nan 0.000 0.440 135 S N 1.073 116.807 115.700 0.057 0.000 2.370 135 S HA -0.197 4.273 4.470 0.000 0.000 0.226 135 S C 1.820 176.408 174.600 -0.021 0.000 1.033 135 S CA 1.501 59.709 58.200 0.012 0.000 1.011 135 S CB -0.159 63.042 63.200 0.002 0.000 0.852 135 S HN 0.188 nan 8.310 nan 0.000 0.457 136 M N 1.526 121.091 119.600 -0.059 0.000 2.086 136 M HA -0.049 4.431 4.480 0.000 0.000 0.261 136 M C 1.896 178.138 176.300 -0.097 0.000 1.067 136 M CA 1.424 56.659 55.300 -0.109 0.000 1.116 136 M CB -0.626 31.848 32.600 -0.209 0.000 1.348 136 M HN 0.121 nan 8.290 nan 0.000 0.407 137 V N 0.524 120.379 119.914 -0.098 0.000 2.287 137 V HA -0.296 3.824 4.120 0.000 0.000 0.248 137 V C 2.582 178.663 176.094 -0.022 0.000 1.053 137 V CA 1.939 64.203 62.300 -0.059 0.000 1.027 137 V CB -1.849 29.968 31.823 -0.011 0.000 0.646 137 V HN 0.650 nan 8.190 nan 0.000 0.447 138 A N 0.048 122.865 122.820 -0.006 0.000 1.883 138 A HA -0.155 4.165 4.320 0.000 0.000 0.217 138 A C 2.460 180.043 177.584 -0.001 0.000 1.186 138 A CA 2.291 54.330 52.037 0.003 0.000 0.624 138 A CB -0.916 18.090 19.000 0.011 0.000 0.822 138 A HN 0.597 nan 8.150 nan 0.000 0.444 139 A N -0.521 122.294 122.820 -0.008 0.000 1.908 139 A HA 0.064 4.384 4.320 0.000 0.000 0.218 139 A C 2.443 180.035 177.584 0.012 0.000 1.181 139 A CA 2.129 54.165 52.037 -0.002 0.000 0.627 139 A CB -1.470 17.521 19.000 -0.014 0.000 0.818 139 A HN 0.777 nan 8.150 nan 0.000 0.445 140 G N -0.591 108.212 108.800 0.004 0.000 2.421 140 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 140 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 140 G C 1.440 176.348 174.900 0.013 0.000 1.171 140 G CA 1.006 46.122 45.100 0.027 0.000 0.775 140 G HN 0.660 nan 8.290 nan 0.000 0.543 141 E N 0.080 120.279 120.200 -0.003 0.000 2.051 141 E HA -0.126 4.224 4.350 0.000 0.000 0.192 141 E C 2.376 178.967 176.600 -0.014 0.000 0.991 141 E CA 1.012 57.406 56.400 -0.011 0.000 0.799 141 E CB -0.126 29.571 29.700 -0.005 0.000 0.748 141 E HN 0.405 nan 8.360 nan 0.000 0.449 142 K N 0.793 121.191 120.400 -0.003 0.000 2.097 142 K HA -0.138 4.183 4.320 0.000 0.000 0.206 142 K C 2.185 178.781 176.600 -0.005 0.000 1.049 142 K CA 1.671 57.956 56.287 -0.003 0.000 0.933 142 K CB -0.008 32.494 32.500 0.005 0.000 0.717 142 K HN 0.111 nan 8.250 nan 0.000 0.442 143 S N -1.425 114.283 115.700 0.012 0.000 2.524 143 S HA 0.131 4.602 4.470 0.000 0.000 0.216 143 S C 1.153 175.687 174.600 -0.111 0.000 0.987 143 S CA 0.467 58.688 58.200 0.036 0.000 0.909 143 S CB 0.492 63.796 63.200 0.173 0.000 0.781 143 S HN 0.501 nan 8.310 nan 0.000 0.521 144 G N 1.339 110.046 108.800 -0.156 0.000 2.137 144 G HA2 -0.193 3.767 3.960 0.000 0.000 0.237 144 G HA3 -0.193 3.767 3.960 0.000 0.000 0.237 144 G C 0.042 174.679 174.900 -0.438 0.000 1.002 144 G CA 0.297 45.225 45.100 -0.287 0.000 0.702 144 G HN 0.655 nan 8.290 nan 0.000 0.515 145 H N -0.675 118.384 119.070 -0.019 0.000 2.528 145 H HA 0.268 4.824 4.556 0.000 0.000 0.256 145 H C 1.790 177.101 175.328 -0.028 0.000 1.204 145 H CA -0.070 55.965 56.048 -0.022 0.000 0.955 145 H CB 0.472 30.221 29.762 -0.023 0.000 1.817 145 H HN 0.277 nan 8.280 nan 0.000 0.579 146 L N 2.008 123.250 121.223 0.032 0.000 2.042 146 L HA -0.173 4.167 4.340 0.000 0.000 0.210 146 L C 2.029 178.906 176.870 0.012 0.000 1.076 146 L CA 2.038 56.884 54.840 0.010 0.000 0.749 146 L CB -0.296 41.759 42.059 -0.007 0.000 0.893 146 L HN 0.336 nan 8.230 nan 0.000 0.432 147 D N -1.065 119.348 120.400 0.022 0.000 2.104 147 D HA -0.228 4.413 4.640 0.000 0.000 0.194 147 D C 1.978 178.289 176.300 0.019 0.000 0.994 147 D CA 1.939 55.952 54.000 0.021 0.000 0.830 147 D CB -1.008 39.807 40.800 0.025 0.000 0.959 147 D HN 0.537 nan 8.370 nan 0.000 0.452 148 S N 0.760 116.482 115.700 0.037 0.000 2.383 148 S HA -0.149 4.321 4.470 0.000 0.000 0.227 148 S C 2.414 177.004 174.600 -0.016 0.000 1.026 148 S CA 1.593 59.800 58.200 0.011 0.000 0.981 148 S CB -1.172 62.029 63.200 0.003 0.000 0.818 148 S HN 0.396 nan 8.310 nan 0.000 0.472 149 V N 0.704 120.606 119.914 -0.020 0.000 2.407 149 V HA -0.019 4.101 4.120 0.000 0.000 0.248 149 V C 2.291 178.325 176.094 -0.100 0.000 1.055 149 V CA 1.473 63.732 62.300 -0.068 0.000 1.049 149 V CB -1.164 30.613 31.823 -0.077 0.000 0.662 149 V HN 0.484 nan 8.190 nan 0.000 0.455 150 L N 0.002 121.185 121.223 -0.068 0.000 2.093 150 L HA -0.095 4.245 4.340 0.000 0.000 0.208 150 L C 2.820 179.673 176.870 -0.029 0.000 1.085 150 L CA 1.983 56.786 54.840 -0.061 0.000 0.755 150 L CB -0.633 41.416 42.059 -0.016 0.000 0.904 150 L HN 0.429 nan 8.230 nan 0.000 0.435 151 E N 0.896 121.088 120.200 -0.014 0.000 2.058 151 E HA -0.275 4.075 4.350 0.000 0.000 0.194 151 E C 2.221 178.821 176.600 -0.001 0.000 0.997 151 E CA 1.550 57.950 56.400 0.001 0.000 0.801 151 E CB -0.122 29.580 29.700 0.003 0.000 0.746 151 E HN 0.195 nan 8.360 nan 0.000 0.450 152 R N -0.235 120.251 120.500 -0.023 0.000 2.091 152 R HA -0.115 4.225 4.340 0.000 0.000 0.238 152 R C 2.451 178.745 176.300 -0.011 0.000 1.136 152 R CA 1.652 57.739 56.100 -0.022 0.000 0.959 152 R CB -0.369 29.898 30.300 -0.055 0.000 0.856 152 R HN 0.289 nan 8.270 nan 0.000 0.437 153 L N 0.042 121.215 121.223 -0.083 0.000 2.093 153 L HA -0.060 4.280 4.340 0.000 0.000 0.208 153 L C 2.702 179.619 176.870 0.078 0.000 1.085 153 L CA 1.042 55.820 54.840 -0.104 0.000 0.755 153 L CB -0.481 41.317 42.059 -0.436 0.000 0.904 153 L HN 0.330 nan 8.230 nan 0.000 0.435 154 A N -0.027 122.833 122.820 0.067 0.000 1.902 154 A HA -0.228 4.092 4.320 0.000 0.000 0.217 154 A C 1.932 179.574 177.584 0.097 0.000 1.181 154 A CA 1.940 54.037 52.037 0.101 0.000 0.623 154 A CB -0.483 18.560 19.000 0.071 0.000 0.818 154 A HN 0.327 nan 8.150 nan 0.000 0.443 155 D N -1.743 118.705 120.400 0.081 0.000 2.117 155 D HA -0.152 4.488 4.640 0.000 0.000 0.197 155 D C 1.675 178.034 176.300 0.099 0.000 0.987 155 D CA 1.513 55.557 54.000 0.073 0.000 0.829 155 D CB -0.425 40.410 40.800 0.058 0.000 0.961 155 D HN 0.616 nan 8.370 nan 0.000 0.460 156 Y N 1.537 121.845 120.300 0.014 0.000 2.145 156 Y HA -0.169 4.381 4.550 0.000 0.000 0.286 156 Y C 2.301 178.229 175.900 0.048 0.000 1.145 156 Y CA 1.901 60.016 58.100 0.024 0.000 1.148 156 Y CB -0.341 38.129 38.460 0.016 0.000 0.981 156 Y HN -0.053 nan 8.280 nan 0.000 0.507 157 A N 0.118 123.064 122.820 0.209 0.000 1.933 157 A HA -0.241 4.079 4.320 0.000 0.000 0.218 157 A C 2.241 179.839 177.584 0.024 0.000 1.175 157 A CA 1.879 53.998 52.037 0.138 0.000 0.628 157 A CB -0.932 18.208 19.000 0.234 0.000 0.814 157 A HN 0.678 nan 8.150 nan 0.000 0.444 158 E N 0.090 120.307 120.200 0.029 0.000 2.051 158 E HA -0.238 4.112 4.350 0.000 0.000 0.192 158 E C 1.809 178.386 176.600 -0.039 0.000 0.991 158 E CA 1.563 57.965 56.400 0.003 0.000 0.799 158 E CB -0.268 29.442 29.700 0.017 0.000 0.748 158 E HN 0.775 nan 8.360 nan 0.000 0.449 159 N N 0.007 118.666 118.700 -0.069 0.000 2.142 159 N HA -0.165 4.575 4.740 0.000 0.000 0.186 159 N C 2.042 177.461 175.510 -0.152 0.000 1.023 159 N CA 1.056 54.046 53.050 -0.100 0.000 0.852 159 N CB -0.138 38.288 38.487 -0.101 0.000 0.998 159 N HN 0.070 nan 8.380 nan 0.000 0.424 160 R N 1.256 121.602 120.500 -0.257 0.000 2.083 160 R HA -0.258 4.082 4.340 0.000 0.000 0.237 160 R C 2.312 178.542 176.300 -0.117 0.000 1.137 160 R CA 1.899 57.851 56.100 -0.247 0.000 0.951 160 R CB -0.116 29.976 30.300 -0.347 0.000 0.851 160 R HN 0.273 nan 8.270 nan 0.000 0.434 161 Q N 0.768 120.521 119.800 -0.078 0.000 2.084 161 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 161 Q C 1.586 177.565 176.000 -0.035 0.000 0.978 161 Q CA 1.975 57.753 55.803 -0.041 0.000 0.844 161 Q CB -0.083 28.643 28.738 -0.020 0.000 0.898 161 Q HN 0.306 nan 8.270 nan 0.000 0.426 162 K N -0.163 120.214 120.400 -0.038 0.000 2.026 162 K HA -0.061 4.259 4.320 0.000 0.000 0.208 162 K C 2.230 178.812 176.600 -0.030 0.000 1.048 162 K CA 1.840 58.110 56.287 -0.028 0.000 0.929 162 K CB -0.200 32.285 32.500 -0.026 0.000 0.713 162 K HN 0.304 nan 8.250 nan 0.000 0.439 163 M N 0.248 119.822 119.600 -0.043 0.000 2.080 163 M HA -0.191 4.290 4.480 0.000 0.000 0.260 163 M C 2.208 178.491 176.300 -0.029 0.000 1.068 163 M CA 1.734 57.011 55.300 -0.039 0.000 1.109 163 M CB -0.247 32.320 32.600 -0.056 0.000 1.342 163 M HN 0.075 nan 8.290 nan 0.000 0.405 164 R N -0.698 119.781 120.500 -0.034 0.000 2.090 164 R HA -0.026 4.314 4.340 0.000 0.000 0.228 164 R C 2.387 178.679 176.300 -0.014 0.000 1.110 164 R CA 1.387 57.473 56.100 -0.023 0.000 0.973 164 R CB -0.350 29.934 30.300 -0.025 0.000 0.869 164 R HN 0.284 nan 8.270 nan 0.000 0.440 165 S N 1.083 116.774 115.700 -0.014 0.000 2.368 165 S HA -0.170 4.300 4.470 0.000 0.000 0.225 165 S C 1.800 176.399 174.600 -0.001 0.000 1.030 165 S CA 1.349 59.545 58.200 -0.007 0.000 0.999 165 S CB -0.070 63.125 63.200 -0.008 0.000 0.844 165 S HN 0.294 nan 8.310 nan 0.000 0.459 166 K N 0.548 120.945 120.400 -0.004 0.000 2.097 166 K HA -0.048 4.272 4.320 0.000 0.000 0.206 166 K C 2.006 178.608 176.600 0.004 0.000 1.049 166 K CA 0.923 57.210 56.287 0.000 0.000 0.933 166 K CB -0.201 32.297 32.500 -0.004 0.000 0.717 166 K HN 0.160 nan 8.250 nan 0.000 0.442 167 L N 1.487 122.710 121.223 -0.000 0.000 2.044 167 L HA -0.096 4.244 4.340 0.000 0.000 0.205 167 L C 2.459 179.333 176.870 0.007 0.000 1.075 167 L CA 1.676 56.517 54.840 0.002 0.000 0.747 167 L CB -0.579 41.477 42.059 -0.005 0.000 0.903 167 L HN 0.290 nan 8.230 nan 0.000 0.435 168 Q N -1.181 118.622 119.800 0.006 0.000 2.084 168 Q HA -0.264 4.077 4.340 0.000 0.000 0.202 168 Q C 2.221 178.239 176.000 0.031 0.000 0.978 168 Q CA 1.979 57.790 55.803 0.013 0.000 0.844 168 Q CB -0.009 28.734 28.738 0.008 0.000 0.898 168 Q HN 0.587 nan 8.270 nan 0.000 0.426 169 Q N -0.717 119.100 119.800 0.028 0.000 2.046 169 Q HA -0.130 4.211 4.340 0.000 0.000 0.200 169 Q C 2.090 178.119 176.000 0.049 0.000 0.975 169 Q CA 1.255 57.081 55.803 0.039 0.000 0.836 169 Q CB -0.182 28.571 28.738 0.026 0.000 0.896 169 Q HN 0.458 nan 8.270 nan 0.000 0.428 170 A N 1.075 123.916 122.820 0.036 0.000 1.908 170 A HA -0.240 4.080 4.320 0.000 0.000 0.218 170 A C 2.264 179.878 177.584 0.050 0.000 1.181 170 A CA 1.981 54.041 52.037 0.037 0.000 0.627 170 A CB -0.773 18.242 19.000 0.024 0.000 0.818 170 A HN 0.472 nan 8.150 nan 0.000 0.445 171 S N -0.182 115.544 115.700 0.044 0.000 2.368 171 S HA -0.170 4.300 4.470 0.000 0.000 0.224 171 S C 1.695 176.349 174.600 0.090 0.000 1.029 171 S CA 1.361 59.587 58.200 0.043 0.000 0.988 171 S CB -0.485 62.715 63.200 -0.000 0.000 0.838 171 S HN 0.657 nan 8.310 nan 0.000 0.462 172 E N 1.689 121.969 120.200 0.134 0.000 2.077 172 E HA -0.102 4.248 4.350 0.000 0.000 0.193 172 E C 2.034 178.818 176.600 0.307 0.000 0.989 172 E CA 1.186 57.761 56.400 0.290 0.000 0.800 172 E CB -0.247 29.598 29.700 0.242 0.000 0.746 172 E HN 0.474 nan 8.360 nan 0.000 0.452 173 N N 0.621 119.425 118.700 0.173 0.000 2.104 173 N HA -0.161 4.579 4.740 0.000 0.000 0.190 173 N C 1.647 177.232 175.510 0.125 0.000 1.024 173 N CA 0.870 54.000 53.050 0.134 0.000 0.853 173 N CB -0.206 38.329 38.487 0.079 0.000 1.008 173 N HN 0.085 nan 8.380 nan 0.000 0.424 174 L N -0.510 120.777 121.223 0.106 0.000 2.102 174 L HA 0.035 4.375 4.340 0.000 0.000 0.202 174 L C 1.971 178.868 176.870 0.046 0.000 1.076 174 L CA 1.207 56.087 54.840 0.066 0.000 0.761 174 L CB -1.193 40.898 42.059 0.053 0.000 0.921 174 L HN 0.117 nan 8.230 nan 0.000 0.444 175 Y N -0.774 119.469 120.300 -0.094 0.000 2.181 175 Y HA -0.173 4.377 4.550 0.000 0.000 0.288 175 Y C 0.972 176.704 175.900 -0.281 0.000 1.146 175 Y CA 1.092 59.036 58.100 -0.260 0.000 1.164 175 Y CB -0.118 38.051 38.460 -0.484 0.000 0.982 175 Y HN 0.053 nan 8.280 nan 0.000 0.515 176 F N 0.000 120.016 119.950 0.111 0.000 2.286 176 F HA 0.000 4.527 4.527 0.000 0.000 0.279 176 F CA 0.000 58.030 58.000 0.051 0.000 1.383 176 F CB 0.000 39.068 39.000 0.113 0.000 1.145 176 F HN 0.000 nan 8.300 nan 0.000 0.574