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 3ik5_1_A DATA FIRST_RESID 100 DATA SEQUENCE VSVRPKVPLR TMSYKLAIDM SHFIKEKGGL EGIYYSARRH RILDIYLEKE DATA SEQUENCE EGIIPDWQDY TSGPGIRYPK TFGWLWKLVP VXXXXXXXXX XXXXXXXPAQ DATA SEQUENCE TSQWDDPWGE VLAWKFDPTL AYTYEAYVRY PEEFG 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 100 V HA 0.000 nan 4.120 nan 0.000 0.244 100 V C 0.000 176.096 176.094 0.003 0.000 1.182 100 V CA 0.000 62.303 62.300 0.004 0.000 1.235 100 V CB 0.000 31.826 31.823 0.006 0.000 1.184 101 S N 0.255 115.957 115.700 0.003 0.000 2.454 101 S HA 0.704 5.174 4.470 -0.000 0.000 0.306 101 S C -0.353 174.247 174.600 -0.000 0.000 1.100 101 S CA -0.541 57.660 58.200 0.001 0.000 1.087 101 S CB 1.581 64.781 63.200 0.000 0.000 1.019 101 S HN 1.033 nan 8.310 nan 0.000 0.480 102 V N 5.081 124.994 119.914 -0.002 0.000 2.458 102 V HA 0.015 4.135 4.120 -0.000 0.000 0.287 102 V C 1.075 177.165 176.094 -0.007 0.000 1.009 102 V CA 0.020 62.318 62.300 -0.003 0.000 1.091 102 V CB -0.672 31.148 31.823 -0.004 0.000 0.960 102 V HN 0.795 nan 8.190 nan 0.000 0.476 103 R N 5.420 125.914 120.500 -0.009 0.000 2.401 103 R HA 0.369 4.709 4.340 -0.000 0.000 0.299 103 R C -2.529 173.760 176.300 -0.019 0.000 1.064 103 R CA -1.334 54.757 56.100 -0.016 0.000 1.000 103 R CB -0.343 29.944 30.300 -0.021 0.000 0.973 103 R HN 0.407 nan 8.270 nan 0.000 0.438 104 P HA 0.005 nan 4.420 nan 0.000 0.272 104 P C -0.768 176.516 177.300 -0.027 0.000 1.223 104 P CA -0.455 62.632 63.100 -0.020 0.000 0.784 104 P CB 0.590 32.278 31.700 -0.019 0.000 0.923 105 K N 1.574 121.960 120.400 -0.023 0.000 2.489 105 K HA 0.123 4.443 4.320 -0.000 0.000 0.278 105 K C -0.876 175.705 176.600 -0.032 0.000 1.000 105 K CA -0.147 56.124 56.287 -0.026 0.000 1.012 105 K CB 0.201 32.690 32.500 -0.019 0.000 0.903 105 K HN 0.160 nan 8.250 nan 0.000 0.485 106 V N 7.054 126.944 119.914 -0.040 0.000 2.394 106 V HA 0.253 4.372 4.120 -0.000 0.000 0.282 106 V C -1.946 174.125 176.094 -0.037 0.000 1.031 106 V CA -1.888 60.384 62.300 -0.046 0.000 0.881 106 V CB 1.087 32.870 31.823 -0.067 0.000 0.982 106 V HN 0.894 nan 8.190 nan 0.000 0.451 107 P HA 0.082 nan 4.420 nan 0.000 0.261 107 P C -0.343 176.942 177.300 -0.026 0.000 1.183 107 P CA 0.113 63.197 63.100 -0.025 0.000 0.761 107 P CB 0.593 32.278 31.700 -0.025 0.000 0.785 108 L N 4.640 125.853 121.223 -0.016 0.000 2.452 108 L HA 0.333 4.672 4.340 -0.000 0.000 0.267 108 L C 1.344 178.208 176.870 -0.010 0.000 1.188 108 L CA -0.001 54.833 54.840 -0.011 0.000 0.821 108 L CB 0.095 42.154 42.059 0.000 0.000 1.102 108 L HN 0.539 nan 8.230 nan 0.000 0.470 109 R N -0.064 120.431 120.500 -0.009 0.000 2.629 109 R HA 0.387 4.727 4.340 -0.000 0.000 0.266 109 R C -1.087 175.214 176.300 0.001 0.000 1.051 109 R CA -0.779 55.316 56.100 -0.008 0.000 0.895 109 R CB 1.366 31.652 30.300 -0.024 0.000 1.246 109 R HN 0.398 nan 8.270 nan 0.000 0.459 110 T N 2.643 117.204 114.554 0.012 0.000 2.817 110 T HA 0.239 4.589 4.350 -0.000 0.000 0.293 110 T C 0.315 175.021 174.700 0.009 0.000 0.964 110 T CA -0.711 61.407 62.100 0.030 0.000 1.085 110 T CB 0.452 69.346 68.868 0.043 0.000 0.921 110 T HN 0.608 nan 8.240 nan 0.000 0.502 111 M N 5.264 124.863 119.600 -0.002 0.000 2.252 111 M HA 0.227 4.706 4.480 -0.000 0.000 0.348 111 M C 0.301 176.600 176.300 -0.002 0.000 1.334 111 M CA 0.101 55.362 55.300 -0.066 0.000 1.071 111 M CB 0.154 32.630 32.600 -0.206 0.000 1.763 111 M HN 0.826 nan 8.290 nan 0.000 0.452 112 S N 4.244 119.940 115.700 -0.006 0.000 2.776 112 S HA 0.272 4.742 4.470 -0.000 0.000 0.306 112 S C 0.477 175.110 174.600 0.056 0.000 1.114 112 S CA -0.738 57.489 58.200 0.045 0.000 0.973 112 S CB 0.519 63.747 63.200 0.047 0.000 1.250 112 S HN 0.831 nan 8.310 nan 0.000 0.549 113 Y N 1.114 121.396 120.300 -0.030 0.000 2.114 113 Y HA -0.041 4.508 4.550 -0.002 0.000 0.284 113 Y C 2.609 178.460 175.900 -0.083 0.000 1.143 113 Y CA 2.254 60.309 58.100 -0.075 0.000 1.135 113 Y CB -0.294 38.100 38.460 -0.109 0.000 0.980 113 Y HN 0.767 nan 8.280 nan 0.000 0.499 114 K N -0.319 120.137 120.400 0.094 0.000 2.057 114 K HA -0.189 4.130 4.320 -0.000 0.000 0.207 114 K C 2.036 178.605 176.600 -0.051 0.000 1.049 114 K CA 1.415 57.708 56.287 0.010 0.000 0.931 114 K CB -0.390 32.154 32.500 0.073 0.000 0.714 114 K HN 0.353 nan 8.250 nan 0.000 0.440 115 L N 1.157 122.358 121.223 -0.037 0.000 2.046 115 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 115 L C 2.245 179.080 176.870 -0.059 0.000 1.077 115 L CA 2.036 56.845 54.840 -0.052 0.000 0.747 115 L CB -0.841 41.179 42.059 -0.065 0.000 0.896 115 L HN 0.254 nan 8.230 nan 0.000 0.432 116 A N -0.578 122.194 122.820 -0.080 0.000 1.902 116 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 116 A C 2.160 179.745 177.584 0.001 0.000 1.181 116 A CA 1.729 53.769 52.037 0.005 0.000 0.623 116 A CB -0.638 18.366 19.000 0.007 0.000 0.818 116 A HN 0.393 nan 8.150 nan 0.000 0.443 117 I N 0.587 121.052 120.570 -0.174 0.000 2.142 117 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 117 I C 1.934 178.084 176.117 0.054 0.000 1.078 117 I CA 1.771 62.973 61.300 -0.164 0.000 1.343 117 I CB -1.600 36.286 38.000 -0.190 0.000 1.046 117 I HN 0.297 nan 8.210 nan 0.000 0.405 118 D N 0.742 121.193 120.400 0.085 0.000 2.087 118 D HA -0.193 4.446 4.640 -0.000 0.000 0.192 118 D C 2.287 178.705 176.300 0.198 0.000 0.993 118 D CA 1.275 55.364 54.000 0.147 0.000 0.828 118 D CB -0.263 40.567 40.800 0.049 0.000 0.968 118 D HN 0.164 nan 8.370 nan 0.000 0.448 119 M N 0.706 120.401 119.600 0.159 0.000 2.213 119 M HA -0.077 4.403 4.480 -0.000 0.000 0.263 119 M C 2.265 178.774 176.300 0.348 0.000 1.062 119 M CA 0.870 56.334 55.300 0.273 0.000 1.105 119 M CB -1.049 31.672 32.600 0.201 0.000 1.385 119 M HN -0.113 nan 8.290 nan 0.000 0.417 120 S N -0.275 115.550 115.700 0.208 0.000 2.351 120 S HA -0.176 4.293 4.470 -0.000 0.000 0.220 120 S C 1.799 176.473 174.600 0.124 0.000 1.035 120 S CA 1.518 59.770 58.200 0.088 0.000 1.031 120 S CB -0.540 62.524 63.200 -0.227 0.000 0.928 120 S HN 0.568 nan 8.310 nan 0.000 0.433 121 H N -0.363 118.800 119.070 0.154 0.000 2.353 121 H HA -0.022 4.535 4.556 0.002 0.000 0.300 121 H C 1.891 177.252 175.328 0.055 0.000 1.090 121 H CA 1.616 57.680 56.048 0.026 0.000 1.327 121 H CB -0.305 29.487 29.762 0.050 0.000 1.383 121 H HN 0.386 nan 8.280 nan 0.000 0.508 122 F N 1.294 121.327 119.950 0.138 0.000 2.069 122 F HA -0.226 4.300 4.527 -0.002 0.000 0.298 122 F C 2.071 177.911 175.800 0.066 0.000 1.113 122 F CA 1.481 59.534 58.000 0.088 0.000 1.214 122 F CB -0.527 38.526 39.000 0.088 0.000 0.978 122 F HN 0.055 nan 8.300 nan 0.000 0.474 123 I N 0.344 120.904 120.570 -0.016 0.000 2.226 123 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 123 I C 2.620 178.630 176.117 -0.179 0.000 1.100 123 I CA 1.646 62.832 61.300 -0.190 0.000 1.374 123 I CB -0.648 37.305 38.000 -0.079 0.000 1.057 123 I HN 0.179 nan 8.210 nan 0.000 0.413 124 K N 1.421 121.822 120.400 0.001 0.000 2.032 124 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 124 K C 1.855 178.369 176.600 -0.143 0.000 1.048 124 K CA 1.860 58.131 56.287 -0.026 0.000 0.927 124 K CB -0.077 32.185 32.500 -0.397 0.000 0.712 124 K HN 0.334 nan 8.250 nan 0.000 0.441 125 E N 0.137 120.238 120.200 -0.165 0.000 2.333 125 E HA -0.138 4.212 4.350 -0.000 0.000 0.198 125 E C 1.631 178.124 176.600 -0.178 0.000 1.007 125 E CA 0.895 57.206 56.400 -0.147 0.000 0.845 125 E CB 0.162 29.803 29.700 -0.099 0.000 0.766 125 E HN 0.259 nan 8.360 nan 0.000 0.507 126 K N -0.727 119.516 120.400 -0.263 0.000 2.400 126 K HA 0.062 4.382 4.320 -0.000 0.000 0.194 126 K C 0.849 177.343 176.600 -0.177 0.000 1.033 126 K CA 0.586 56.720 56.287 -0.255 0.000 1.021 126 K CB 0.775 33.043 32.500 -0.388 0.000 0.808 126 K HN 0.218 nan 8.250 nan 0.000 0.505 127 G N 1.372 110.081 108.800 -0.153 0.000 2.164 127 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 127 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 127 G C 0.108 174.929 174.900 -0.132 0.000 1.031 127 G CA -0.194 44.843 45.100 -0.104 0.000 0.730 127 G HN 0.438 nan 8.290 nan 0.000 0.501 128 G N -1.710 106.965 108.800 -0.208 0.000 2.434 128 G HA2 0.773 4.733 3.960 -0.000 0.000 0.330 128 G HA3 0.773 4.733 3.960 -0.000 0.000 0.330 128 G C 1.069 175.709 174.900 -0.434 0.000 1.155 128 G CA -0.001 44.905 45.100 -0.323 0.000 0.917 128 G HN 1.141 nan 8.290 nan 0.000 0.493 129 L N -1.875 119.061 121.223 -0.479 0.000 2.824 129 L HA -0.210 4.130 4.340 -0.000 0.000 0.395 129 L C 1.122 177.973 176.870 -0.032 0.000 1.064 129 L CA 1.655 56.138 54.840 -0.595 0.000 3.242 129 L CB -1.196 39.895 42.059 -1.613 0.000 0.821 129 L HN 0.642 nan 8.230 nan 0.000 0.792 130 E N 1.553 121.837 120.200 0.141 0.000 2.606 130 E HA 0.309 4.659 4.350 -0.000 0.000 0.248 130 E C 1.128 177.898 176.600 0.284 0.000 1.005 130 E CA 1.425 58.084 56.400 0.432 0.000 0.946 130 E CB 0.095 30.026 29.700 0.384 0.000 0.928 130 E HN 0.482 nan 8.360 nan 0.000 0.494 131 G N 4.240 113.232 108.800 0.321 0.000 2.148 131 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 131 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 131 G C 0.263 175.353 174.900 0.317 0.000 0.981 131 G CA 0.227 45.484 45.100 0.263 0.000 0.670 131 G HN 0.526 nan 8.290 nan 0.000 0.528 132 I N 0.647 121.437 120.570 0.367 0.000 2.331 132 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 132 I C 0.644 177.063 176.117 0.504 0.000 0.998 132 I CA -1.101 60.446 61.300 0.411 0.000 1.267 132 I CB 0.761 38.963 38.000 0.335 0.000 1.386 132 I HN 0.091 nan 8.210 nan 0.000 0.476 133 Y N 5.800 126.196 120.300 0.161 0.000 2.745 133 Y HA -0.102 4.448 4.550 -0.001 0.000 0.335 133 Y C 0.301 176.241 175.900 0.068 0.000 1.212 133 Y CA -0.240 57.917 58.100 0.096 0.000 1.535 133 Y CB 0.060 38.556 38.460 0.061 0.000 1.220 133 Y HN 0.467 nan 8.280 nan 0.000 0.531 134 Y N 4.543 124.753 120.300 -0.151 0.000 2.346 134 Y HA 0.341 4.890 4.550 -0.001 0.000 0.330 134 Y C 0.052 175.841 175.900 -0.185 0.000 1.178 134 Y CA -0.272 57.556 58.100 -0.452 0.000 1.331 134 Y CB 0.771 38.694 38.460 -0.896 0.000 1.253 134 Y HN 0.580 nan 8.280 nan 0.000 0.529 135 S N 3.451 118.618 115.700 -0.889 0.000 2.579 135 S HA 0.666 5.136 4.470 -0.000 0.000 0.272 135 S C 0.234 174.339 174.600 -0.825 0.000 1.141 135 S CA -0.473 57.361 58.200 -0.611 0.000 0.843 135 S CB 1.138 64.217 63.200 -0.202 0.000 1.122 135 S HN 1.112 nan 8.310 nan 0.000 0.468 136 A N 1.579 124.179 122.820 -0.366 0.000 1.978 136 A HA -0.073 4.246 4.320 -0.000 0.000 0.220 136 A C 2.160 179.538 177.584 -0.345 0.000 1.170 136 A CA 1.807 53.715 52.037 -0.214 0.000 0.636 136 A CB -0.847 18.225 19.000 0.119 0.000 0.810 136 A HN 0.906 nan 8.150 nan 0.000 0.448 137 R N -0.472 119.658 120.500 -0.616 0.000 2.062 137 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 137 R C 2.333 178.378 176.300 -0.423 0.000 1.136 137 R CA 1.444 56.988 56.100 -0.926 0.000 0.948 137 R CB -0.263 29.230 30.300 -1.345 0.000 0.845 137 R HN 0.491 nan 8.270 nan 0.000 0.430 138 R N -1.029 119.299 120.500 -0.286 0.000 2.148 138 R HA -0.159 4.181 4.340 -0.000 0.000 0.227 138 R C 2.210 178.582 176.300 0.120 0.000 1.103 138 R CA 1.530 57.596 56.100 -0.056 0.000 0.983 138 R CB -0.519 29.816 30.300 0.057 0.000 0.874 138 R HN 0.498 nan 8.270 nan 0.000 0.451 139 H N 0.985 119.981 119.070 -0.122 0.000 2.352 139 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 139 H C 2.282 177.654 175.328 0.072 0.000 1.097 139 H CA 2.052 58.167 56.048 0.110 0.000 1.311 139 H CB 0.107 29.869 29.762 -0.001 0.000 1.377 139 H HN 0.004 nan 8.280 nan 0.000 0.504 140 R N 0.132 120.706 120.500 0.123 0.000 2.090 140 R HA -0.027 4.312 4.340 -0.000 0.000 0.228 140 R C 2.281 178.583 176.300 0.003 0.000 1.110 140 R CA 1.307 57.435 56.100 0.048 0.000 0.973 140 R CB -0.091 30.188 30.300 -0.035 0.000 0.869 140 R HN 0.431 nan 8.270 nan 0.000 0.440 141 I N 0.904 121.466 120.570 -0.014 0.000 2.335 141 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 141 I C 2.074 178.217 176.117 0.043 0.000 1.129 141 I CA 0.707 62.008 61.300 0.003 0.000 1.402 141 I CB -0.232 37.755 38.000 -0.022 0.000 1.069 141 I HN 0.260 nan 8.210 nan 0.000 0.424 142 L N 0.625 121.869 121.223 0.035 0.000 2.156 142 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 142 L C 1.858 178.829 176.870 0.168 0.000 1.095 142 L CA 1.874 56.750 54.840 0.060 0.000 0.770 142 L CB -0.739 41.342 42.059 0.036 0.000 0.914 142 L HN 0.119 nan 8.230 nan 0.000 0.439 143 D N -0.246 120.187 120.400 0.055 0.000 2.084 143 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 143 D C 2.321 178.702 176.300 0.134 0.000 0.985 143 D CA 1.794 55.835 54.000 0.067 0.000 0.826 143 D CB -0.099 40.669 40.800 -0.054 0.000 0.978 143 D HN 0.379 nan 8.370 nan 0.000 0.456 144 I N 0.144 120.771 120.570 0.096 0.000 2.127 144 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 144 I C 2.350 178.536 176.117 0.115 0.000 1.075 144 I CA 1.109 62.461 61.300 0.086 0.000 1.334 144 I CB -0.407 37.631 38.000 0.063 0.000 1.040 144 I HN 0.008 nan 8.210 nan 0.000 0.405 145 Y N 1.680 121.999 120.300 0.033 0.000 2.014 145 Y HA -0.315 4.235 4.550 -0.001 0.000 0.272 145 Y C 2.405 178.334 175.900 0.048 0.000 1.164 145 Y CA 1.902 60.022 58.100 0.033 0.000 1.114 145 Y CB -0.455 38.017 38.460 0.019 0.000 0.961 145 Y HN 0.007 nan 8.280 nan 0.000 0.489 146 L N 0.104 121.450 121.223 0.204 0.000 2.265 146 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 146 L C 2.457 179.328 176.870 0.002 0.000 1.117 146 L CA 1.702 56.587 54.840 0.075 0.000 0.782 146 L CB -0.507 41.624 42.059 0.121 0.000 0.914 146 L HN 0.458 nan 8.230 nan 0.000 0.441 147 E N 0.010 120.236 120.200 0.043 0.000 2.060 147 E HA -0.156 4.193 4.350 -0.000 0.000 0.189 147 E C 2.022 178.601 176.600 -0.036 0.000 0.974 147 E CA 0.576 56.988 56.400 0.020 0.000 0.808 147 E CB 0.341 30.072 29.700 0.051 0.000 0.768 147 E HN 0.176 nan 8.360 nan 0.000 0.453 148 K N 0.405 120.770 120.400 -0.058 0.000 2.167 148 K HA -0.047 4.273 4.320 -0.000 0.000 0.203 148 K C 1.777 178.298 176.600 -0.132 0.000 1.052 148 K CA 0.882 57.123 56.287 -0.077 0.000 0.956 148 K CB 0.155 32.620 32.500 -0.059 0.000 0.735 148 K HN 0.190 nan 8.250 nan 0.000 0.451 149 E N 0.205 120.266 120.200 -0.232 0.000 2.364 149 E HA 0.009 4.359 4.350 -0.000 0.000 0.196 149 E C 0.874 177.333 176.600 -0.235 0.000 0.990 149 E CA 0.461 56.687 56.400 -0.290 0.000 0.886 149 E CB 0.509 29.864 29.700 -0.576 0.000 0.866 149 E HN 0.213 nan 8.360 nan 0.000 0.493 150 E N -0.412 119.666 120.200 -0.203 0.000 2.676 150 E HA 0.172 4.522 4.350 -0.000 0.000 0.225 150 E C 0.688 177.218 176.600 -0.115 0.000 0.944 150 E CA 0.312 56.611 56.400 -0.170 0.000 1.156 150 E CB 1.322 30.915 29.700 -0.179 0.000 1.117 150 E HN 0.238 nan 8.360 nan 0.000 0.523 151 G N 2.315 111.062 108.800 -0.088 0.000 2.168 151 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.257 151 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.257 151 G C 0.393 175.274 174.900 -0.032 0.000 0.997 151 G CA 0.430 45.498 45.100 -0.053 0.000 0.708 151 G HN 0.281 nan 8.290 nan 0.000 0.520 152 I N 1.124 121.675 120.570 -0.031 0.000 2.416 152 I HA 0.242 4.412 4.170 -0.000 0.000 0.288 152 I C 1.338 177.504 176.117 0.082 0.000 1.051 152 I CA -0.709 60.584 61.300 -0.011 0.000 1.375 152 I CB 0.735 38.674 38.000 -0.101 0.000 1.407 152 I HN 0.034 nan 8.210 nan 0.000 0.516 153 I N 8.764 129.389 120.570 0.093 0.000 2.668 153 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 153 I C -1.851 174.400 176.117 0.224 0.000 1.168 153 I CA -1.253 60.119 61.300 0.120 0.000 1.424 153 I CB -0.037 38.017 38.000 0.089 0.000 1.377 153 I HN 0.335 nan 8.210 nan 0.000 0.560 154 P HA 0.064 nan 4.420 nan 0.000 0.230 154 P C -0.657 176.602 177.300 -0.068 0.000 1.791 154 P CA 0.135 63.259 63.100 0.039 0.000 1.020 154 P CB -0.270 31.435 31.700 0.008 0.000 1.977 155 D N -1.634 118.751 120.400 -0.024 0.000 2.563 155 D HA -0.005 4.635 4.640 -0.000 0.000 0.256 155 D C 0.807 177.090 176.300 -0.029 0.000 1.400 155 D CA -0.468 53.506 54.000 -0.045 0.000 0.800 155 D CB -0.673 40.147 40.800 0.034 0.000 1.145 155 D HN 0.302 nan 8.370 nan 0.000 0.501 156 W N 0.008 121.258 121.300 -0.084 0.000 2.699 156 W HA 0.272 4.933 4.660 0.001 0.000 0.265 156 W C 0.443 176.839 176.519 -0.205 0.000 1.210 156 W CA -0.261 57.008 57.345 -0.127 0.000 1.414 156 W CB -0.438 28.914 29.460 -0.181 0.000 1.043 156 W HN -0.032 nan 8.180 nan 0.000 0.599 157 Q N 2.671 121.700 119.800 -1.283 0.000 2.641 157 Q HA 0.052 4.392 4.340 -0.000 0.000 0.225 157 Q C -1.184 174.476 176.000 -0.567 0.000 1.309 157 Q CA 0.329 55.367 55.803 -1.276 0.000 0.935 157 Q CB -0.231 27.313 28.738 -1.989 0.000 1.557 157 Q HN -0.105 nan 8.270 nan 0.000 0.563 158 D N 1.998 122.138 120.400 -0.434 0.000 2.498 158 D HA 0.297 4.937 4.640 -0.000 0.000 0.247 158 D C -1.451 174.653 176.300 -0.327 0.000 1.070 158 D CA -0.298 53.560 54.000 -0.236 0.000 0.842 158 D CB 0.900 41.641 40.800 -0.098 0.000 1.361 158 D HN 0.303 nan 8.370 nan 0.000 0.484 159 Y N -0.165 120.194 120.300 0.098 0.000 2.570 159 Y HA 0.270 4.820 4.550 -0.001 0.000 0.345 159 Y C 0.874 176.790 175.900 0.026 0.000 1.014 159 Y CA -0.949 57.205 58.100 0.091 0.000 1.063 159 Y CB 1.499 39.979 38.460 0.034 0.000 1.272 159 Y HN 0.175 nan 8.280 nan 0.000 0.477 160 T N -1.986 112.695 114.554 0.211 0.000 2.940 160 T HA 0.036 4.386 4.350 -0.000 0.000 0.309 160 T C 1.204 175.897 174.700 -0.012 0.000 1.056 160 T CA 0.075 62.205 62.100 0.050 0.000 1.137 160 T CB 0.860 69.768 68.868 0.066 0.000 0.976 160 T HN 0.820 nan 8.240 nan 0.000 0.547 161 S N 2.331 118.000 115.700 -0.052 0.000 2.400 161 S HA 0.259 4.729 4.470 -0.000 0.000 0.232 161 S C 1.498 176.163 174.600 0.109 0.000 1.025 161 S CA 0.236 58.477 58.200 0.068 0.000 0.993 161 S CB -1.381 61.885 63.200 0.109 0.000 0.808 161 S HN 2.147 nan 8.310 nan 0.000 0.478 162 G N 1.034 109.693 108.800 -0.235 0.000 2.549 162 G HA2 0.097 4.057 3.960 -0.000 0.000 0.404 162 G HA3 0.097 4.057 3.960 -0.000 0.000 0.404 162 G C -3.226 171.066 174.900 -1.013 0.000 1.292 162 G CA -0.593 44.165 45.100 -0.569 0.000 0.935 162 G HN 0.446 nan 8.290 nan 0.000 0.512 163 P HA 0.613 nan 4.420 nan 0.000 0.297 163 P C 1.144 178.119 177.300 -0.542 0.000 1.303 163 P CA 1.399 63.793 63.100 -1.177 0.000 0.753 163 P CB 0.390 31.460 31.700 -1.049 0.000 1.281 164 G N -1.183 107.405 108.800 -0.353 0.000 2.488 164 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.237 164 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.237 164 G C -0.492 174.271 174.900 -0.227 0.000 1.209 164 G CA -0.335 44.636 45.100 -0.215 0.000 0.929 164 G HN 0.572 nan 8.290 nan 0.000 0.578 165 I N 2.399 122.844 120.570 -0.208 0.000 2.471 165 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 165 I C 0.560 176.395 176.117 -0.471 0.000 1.079 165 I CA -0.370 60.707 61.300 -0.371 0.000 1.398 165 I CB 0.714 38.429 38.000 -0.475 0.000 1.403 165 I HN 0.266 nan 8.210 nan 0.000 0.530 166 R N 6.730 126.962 120.500 -0.447 0.000 2.207 166 R HA 0.381 4.720 4.340 -0.000 0.000 0.334 166 R C -1.152 175.035 176.300 -0.188 0.000 1.013 166 R CA -0.692 55.238 56.100 -0.283 0.000 0.858 166 R CB 0.252 30.365 30.300 -0.312 0.000 1.094 166 R HN 0.381 nan 8.270 nan 0.000 0.457 167 Y N 2.851 123.287 120.300 0.226 0.000 2.352 167 Y HA 0.342 4.891 4.550 -0.001 0.000 0.326 167 Y C -1.681 174.489 175.900 0.450 0.000 1.166 167 Y CA -2.633 55.660 58.100 0.322 0.000 1.182 167 Y CB 0.810 39.432 38.460 0.270 0.000 1.216 167 Y HN 0.401 nan 8.280 nan 0.000 0.474 168 P HA 0.134 nan 4.420 nan 0.000 0.271 168 P C -0.416 177.193 177.300 0.514 0.000 1.216 168 P CA -0.294 63.149 63.100 0.572 0.000 0.771 168 P CB 0.719 32.872 31.700 0.756 0.000 0.864 169 K N 0.375 120.980 120.400 0.342 0.000 2.417 169 K HA 0.123 4.442 4.320 -0.000 0.000 0.196 169 K C -0.055 176.856 176.600 0.518 0.000 1.023 169 K CA 0.371 56.903 56.287 0.408 0.000 1.122 169 K CB 0.116 32.686 32.500 0.117 0.000 0.850 169 K HN 0.418 nan 8.250 nan 0.000 0.521 170 T N 1.448 116.287 114.554 0.475 0.000 2.788 170 T HA 0.184 4.534 4.350 -0.000 0.000 0.296 170 T C -0.820 174.172 174.700 0.486 0.000 1.009 170 T CA -0.588 61.764 62.100 0.420 0.000 0.949 170 T CB 0.263 69.334 68.868 0.337 0.000 0.946 170 T HN -0.026 nan 8.240 nan 0.000 0.453 171 F N 3.061 123.078 119.950 0.112 0.000 2.578 171 F HA 0.453 4.980 4.527 0.001 0.000 0.376 171 F C 1.376 177.220 175.800 0.073 0.000 1.085 171 F CA 0.629 58.647 58.000 0.029 0.000 1.260 171 F CB -0.024 38.779 39.000 -0.328 0.000 1.095 171 F HN 0.823 nan 8.300 nan 0.000 0.573 172 G N 4.732 113.325 108.800 -0.345 0.000 2.259 172 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 172 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 172 G C 0.001 174.771 174.900 -0.215 0.000 1.001 172 G CA -0.118 44.548 45.100 -0.723 0.000 0.627 172 G HN 0.737 nan 8.290 nan 0.000 0.501 173 W N 2.986 124.229 121.300 -0.094 0.000 2.485 173 W HA 0.542 5.202 4.660 -0.001 0.000 0.315 173 W C 0.268 176.837 176.519 0.084 0.000 1.304 173 W CA -0.376 57.006 57.345 0.061 0.000 1.345 173 W CB 0.128 29.730 29.460 0.238 0.000 1.368 173 W HN 0.116 nan 8.180 nan 0.000 0.497 174 L N 6.727 127.615 121.223 -0.560 0.000 2.805 174 L HA 0.140 4.480 4.340 -0.000 0.000 0.237 174 L C -0.716 175.591 176.870 -0.938 0.000 1.252 174 L CA 0.033 54.427 54.840 -0.744 0.000 1.064 174 L CB -0.618 40.814 42.059 -1.045 0.000 1.361 174 L HN 0.320 nan 8.230 nan 0.000 0.474 175 W N 1.894 122.822 121.300 -0.621 0.000 2.475 175 W HA 0.408 5.067 4.660 -0.000 0.000 0.320 175 W C 0.210 176.902 176.519 0.287 0.000 1.022 175 W CA -0.743 56.508 57.345 -0.156 0.000 1.240 175 W CB 1.381 30.745 29.460 -0.161 0.000 1.328 175 W HN -0.055 nan 8.180 nan 0.000 0.439 176 K N 1.830 122.466 120.400 0.393 0.000 2.280 176 K HA 0.890 5.210 4.320 -0.000 0.000 0.234 176 K C -0.969 175.663 176.600 0.052 0.000 1.028 176 K CA -0.988 55.441 56.287 0.237 0.000 0.882 176 K CB 1.572 34.102 32.500 0.049 0.000 1.194 176 K HN 0.425 nan 8.250 nan 0.000 0.458 177 L N 1.300 122.376 121.223 -0.245 0.000 2.333 177 L HA 0.505 4.845 4.340 -0.000 0.000 0.280 177 L C -1.091 175.586 176.870 -0.321 0.000 1.004 177 L CA -1.259 53.328 54.840 -0.423 0.000 0.820 177 L CB 1.936 43.514 42.059 -0.801 0.000 1.247 177 L HN 0.376 nan 8.230 nan 0.000 0.416 178 V N 3.410 123.183 119.914 -0.234 0.000 2.588 178 V HA 0.423 4.543 4.120 -0.000 0.000 0.304 178 V C -2.298 173.690 176.094 -0.177 0.000 1.042 178 V CA -1.910 60.281 62.300 -0.182 0.000 0.877 178 V CB 2.153 33.913 31.823 -0.106 0.000 0.996 178 V HN 0.559 nan 8.190 nan 0.000 0.425 179 P HA 0.210 nan 4.420 nan 0.000 0.268 179 P C -0.323 176.904 177.300 -0.122 0.000 1.205 179 P CA 0.165 63.181 63.100 -0.140 0.000 0.771 179 P CB 0.818 32.451 31.700 -0.112 0.000 0.858 198 A N 0.587 123.422 122.820 0.025 0.000 5.123 198 A HA -0.263 4.056 4.320 -0.000 0.000 0.337 198 A C 0.113 177.704 177.584 0.013 0.000 1.775 198 A CA 1.124 53.172 52.037 0.018 0.000 0.704 198 A CB -1.218 17.794 19.000 0.020 0.000 1.426 198 A HN 0.429 nan 8.150 nan 0.000 0.391 199 Q N 1.279 121.086 119.800 0.012 0.000 2.230 199 Q HA 0.512 4.852 4.340 -0.000 0.000 0.253 199 Q C 0.080 176.083 176.000 0.005 0.000 0.919 199 Q CA 0.482 56.288 55.803 0.004 0.000 0.908 199 Q CB 1.324 30.063 28.738 0.002 0.000 1.245 199 Q HN 0.972 nan 8.270 nan 0.000 0.437 200 T N -1.352 113.198 114.554 -0.006 0.000 2.869 200 T HA 0.392 4.741 4.350 -0.000 0.000 0.295 200 T C 0.299 174.985 174.700 -0.023 0.000 0.987 200 T CA -0.605 61.488 62.100 -0.011 0.000 1.109 200 T CB 1.166 70.019 68.868 -0.025 0.000 0.932 200 T HN 0.365 nan 8.240 nan 0.000 0.518 201 S N 1.579 117.270 115.700 -0.015 0.000 2.537 201 S HA 0.249 4.719 4.470 -0.000 0.000 0.301 201 S C 0.868 175.411 174.600 -0.096 0.000 1.092 201 S CA -0.814 57.365 58.200 -0.036 0.000 1.048 201 S CB 1.351 64.578 63.200 0.045 0.000 1.053 201 S HN 0.683 nan 8.310 nan 0.000 0.501 202 Q N 2.494 122.145 119.800 -0.247 0.000 2.482 202 Q HA 0.071 4.410 4.340 -0.000 0.000 0.209 202 Q C 0.120 175.885 176.000 -0.392 0.000 0.961 202 Q CA 0.684 56.273 55.803 -0.357 0.000 0.945 202 Q CB -0.121 28.322 28.738 -0.491 0.000 1.012 202 Q HN 0.859 nan 8.270 nan 0.000 0.515 203 W N 0.473 121.750 121.300 -0.038 0.000 3.220 203 W HA 0.116 4.776 4.660 0.000 0.000 0.328 203 W C 0.011 176.498 176.519 -0.053 0.000 1.205 203 W CA -1.009 56.304 57.345 -0.053 0.000 1.773 203 W CB 0.762 30.189 29.460 -0.054 0.000 1.086 203 W HN -0.098 nan 8.180 nan 0.000 0.622 204 D N 0.795 121.272 120.400 0.129 0.000 2.357 204 D HA -0.018 4.621 4.640 -0.000 0.000 0.242 204 D C -0.344 175.997 176.300 0.069 0.000 1.153 204 D CA 0.119 54.171 54.000 0.087 0.000 0.918 204 D CB 0.658 41.486 40.800 0.048 0.000 1.181 204 D HN -0.144 nan 8.370 nan 0.000 0.435 205 D N 0.136 120.584 120.400 0.080 0.000 2.425 205 D HA 0.076 4.715 4.640 -0.000 0.000 0.247 205 D C -1.660 174.656 176.300 0.026 0.000 1.147 205 D CA -1.132 52.921 54.000 0.089 0.000 0.879 205 D CB 1.090 41.966 40.800 0.128 0.000 1.179 205 D HN -0.027 nan 8.370 nan 0.000 0.456 206 P HA -0.065 nan 4.420 nan 0.000 0.219 206 P C 0.322 177.440 177.300 -0.303 0.000 1.146 206 P CA 0.980 63.938 63.100 -0.235 0.000 0.808 206 P CB 0.057 31.524 31.700 -0.387 0.000 0.779 207 W N -1.073 120.211 121.300 -0.028 0.000 3.345 207 W HA 0.351 5.011 4.660 -0.000 0.000 0.282 207 W C 1.382 177.885 176.519 -0.027 0.000 1.302 207 W CA 0.487 57.813 57.345 -0.032 0.000 1.724 207 W CB -0.721 28.712 29.460 -0.046 0.000 1.104 207 W HN -0.026 nan 8.180 nan 0.000 0.694 208 G N 1.067 109.943 108.800 0.126 0.000 2.203 208 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.263 208 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.263 208 G C 0.004 174.955 174.900 0.085 0.000 1.012 208 G CA -0.001 45.147 45.100 0.081 0.000 0.749 208 G HN 0.381 nan 8.290 nan 0.000 0.512 209 E N -0.514 119.750 120.200 0.107 0.000 2.197 209 E HA 0.458 4.808 4.350 -0.000 0.000 0.281 209 E C 0.145 176.753 176.600 0.015 0.000 0.995 209 E CA -0.884 55.545 56.400 0.048 0.000 0.808 209 E CB 2.139 31.857 29.700 0.030 0.000 1.093 209 E HN 0.059 nan 8.360 nan 0.000 0.394 210 V N 5.281 125.180 119.914 -0.025 0.000 2.427 210 V HA 0.131 4.251 4.120 -0.000 0.000 0.268 210 V C 0.136 176.128 176.094 -0.170 0.000 1.046 210 V CA 0.029 62.283 62.300 -0.077 0.000 0.970 210 V CB -0.081 31.686 31.823 -0.092 0.000 1.001 210 V HN 0.476 nan 8.190 nan 0.000 0.476 211 L N 4.405 125.530 121.223 -0.163 0.000 2.334 211 L HA 0.956 5.296 4.340 -0.000 0.000 0.270 211 L C 0.107 176.815 176.870 -0.269 0.000 1.018 211 L CA -0.560 54.147 54.840 -0.222 0.000 0.811 211 L CB 1.840 43.756 42.059 -0.238 0.000 1.271 211 L HN 0.681 nan 8.230 nan 0.000 0.443 212 A N 0.562 123.230 122.820 -0.254 0.000 2.488 212 A HA 0.501 4.821 4.320 -0.000 0.000 0.298 212 A C -1.521 176.054 177.584 -0.016 0.000 1.044 212 A CA -0.549 51.413 52.037 -0.126 0.000 0.693 212 A CB 1.007 19.934 19.000 -0.122 0.000 1.272 212 A HN 0.588 nan 8.150 nan 0.000 0.402 213 W N 1.816 123.191 121.300 0.126 0.000 2.264 213 W HA 0.339 4.999 4.660 0.000 0.000 0.331 213 W C 0.436 177.149 176.519 0.324 0.000 1.364 213 W CA 0.556 58.037 57.345 0.227 0.000 1.253 213 W CB 0.750 30.336 29.460 0.211 0.000 1.215 213 W HN 0.713 nan 8.180 nan 0.000 0.561 214 K N 4.093 124.853 120.400 0.599 0.000 2.535 214 K HA 0.235 4.554 4.320 -0.000 0.000 0.250 214 K C -1.057 175.642 176.600 0.165 0.000 0.948 214 K CA -0.783 55.728 56.287 0.372 0.000 0.796 214 K CB 1.306 33.899 32.500 0.155 0.000 1.216 214 K HN 0.144 nan 8.250 nan 0.000 0.432 215 F N 2.934 122.648 119.950 -0.393 0.000 2.471 215 F HA 0.273 4.799 4.527 -0.002 0.000 0.353 215 F C -0.271 175.247 175.800 -0.470 0.000 1.113 215 F CA 0.549 57.946 58.000 -1.004 0.000 1.262 215 F CB 0.857 39.099 39.000 -1.264 0.000 1.146 215 F HN 0.526 nan 8.300 nan 0.000 0.578 216 D N 7.183 126.864 120.400 -1.198 0.000 2.354 216 D HA 0.278 4.918 4.640 -0.000 0.000 0.230 216 D C -2.330 173.473 176.300 -0.829 0.000 1.361 216 D CA -1.660 51.909 54.000 -0.718 0.000 0.992 216 D CB 1.772 42.395 40.800 -0.295 0.000 1.409 216 D HN 0.114 nan 8.370 nan 0.000 0.573 217 P HA -0.043 nan 4.420 nan 0.000 0.222 217 P C 1.233 178.475 177.300 -0.097 0.000 1.147 217 P CA 0.807 63.665 63.100 -0.403 0.000 0.790 217 P CB 0.358 32.014 31.700 -0.073 0.000 0.780 218 T N 0.157 114.676 114.554 -0.058 0.000 2.803 218 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 218 T C 1.524 176.303 174.700 0.132 0.000 1.052 218 T CA 1.003 63.156 62.100 0.087 0.000 1.136 218 T CB -0.907 67.991 68.868 0.050 0.000 0.864 218 T HN 0.156 nan 8.240 nan 0.000 0.467 219 L N 0.572 121.808 121.223 0.022 0.000 2.549 219 L HA -0.018 4.321 4.340 -0.000 0.000 0.230 219 L C 2.704 179.639 176.870 0.107 0.000 1.162 219 L CA 0.470 55.383 54.840 0.123 0.000 0.834 219 L CB -0.620 41.464 42.059 0.042 0.000 0.947 219 L HN 0.254 nan 8.230 nan 0.000 0.452 220 A N -1.043 121.735 122.820 -0.070 0.000 1.984 220 A HA -0.068 4.251 4.320 -0.000 0.000 0.214 220 A C 1.647 179.033 177.584 -0.330 0.000 1.173 220 A CA 0.813 52.613 52.037 -0.394 0.000 0.673 220 A CB -0.240 18.444 19.000 -0.527 0.000 0.830 220 A HN 0.398 nan 8.150 nan 0.000 0.453 221 Y N -0.293 120.130 120.300 0.206 0.000 2.444 221 Y HA 0.234 4.783 4.550 -0.002 0.000 0.249 221 Y C 0.108 176.237 175.900 0.382 0.000 1.134 221 Y CA 0.408 58.676 58.100 0.280 0.000 1.261 221 Y CB 0.617 39.163 38.460 0.143 0.000 1.143 221 Y HN 0.052 nan 8.280 nan 0.000 0.523 222 T N -0.279 114.599 114.554 0.540 0.000 2.928 222 T HA 0.115 4.464 4.350 -0.000 0.000 0.296 222 T C -1.477 173.437 174.700 0.358 0.000 1.000 222 T CA -0.553 61.752 62.100 0.343 0.000 0.989 222 T CB 1.017 69.999 68.868 0.190 0.000 1.005 222 T HN -0.084 nan 8.240 nan 0.000 0.442 223 Y N 4.007 124.149 120.300 -0.264 0.000 2.724 223 Y HA 0.154 4.704 4.550 0.000 0.000 0.354 223 Y C 1.533 177.386 175.900 -0.077 0.000 1.270 223 Y CA -1.334 56.532 58.100 -0.391 0.000 1.902 223 Y CB -0.638 37.345 38.460 -0.795 0.000 1.981 223 Y HN 0.649 nan 8.280 nan 0.000 0.428 224 E N 1.872 122.104 120.200 0.052 0.000 2.114 224 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 224 E C 2.170 178.563 176.600 -0.345 0.000 1.008 224 E CA 1.397 57.663 56.400 -0.224 0.000 0.810 224 E CB -0.304 29.181 29.700 -0.358 0.000 0.739 224 E HN 0.685 nan 8.360 nan 0.000 0.456 225 A N 0.896 123.612 122.820 -0.174 0.000 1.859 225 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 225 A C 2.194 179.764 177.584 -0.024 0.000 1.198 225 A CA 1.872 53.910 52.037 0.001 0.000 0.629 225 A CB -1.118 17.974 19.000 0.152 0.000 0.830 225 A HN 0.389 nan 8.150 nan 0.000 0.446 226 Y N 0.451 120.418 120.300 -0.556 0.000 2.242 226 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 226 Y C 2.328 178.020 175.900 -0.345 0.000 1.137 226 Y CA 1.716 59.458 58.100 -0.598 0.000 1.181 226 Y CB -0.231 37.607 38.460 -1.037 0.000 0.989 226 Y HN 0.061 nan 8.280 nan 0.000 0.527 227 V N 0.672 120.424 119.914 -0.270 0.000 2.407 227 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 227 V C 2.152 178.023 176.094 -0.372 0.000 1.055 227 V CA 2.512 64.652 62.300 -0.268 0.000 1.049 227 V CB -0.468 31.240 31.823 -0.191 0.000 0.662 227 V HN 0.380 nan 8.190 nan 0.000 0.455 228 R N -1.824 118.403 120.500 -0.455 0.000 2.146 228 R HA 0.126 4.466 4.340 -0.000 0.000 0.206 228 R C 0.112 175.901 176.300 -0.853 0.000 1.049 228 R CA 0.506 56.179 56.100 -0.711 0.000 1.029 228 R CB 0.240 29.972 30.300 -0.948 0.000 0.949 228 R HN 0.514 nan 8.270 nan 0.000 0.471 229 Y N -0.279 119.958 120.300 -0.104 0.000 2.511 229 Y HA 0.332 4.882 4.550 -0.001 0.000 0.356 229 Y C -2.119 173.784 175.900 0.006 0.000 1.002 229 Y CA -2.667 55.411 58.100 -0.036 0.000 1.127 229 Y CB 1.152 39.627 38.460 0.025 0.000 1.137 229 Y HN -0.055 nan 8.280 nan 0.000 0.652 230 P HA -0.187 nan 4.420 nan 0.000 0.223 230 P C 1.393 178.761 177.300 0.114 0.000 1.144 230 P CA 1.431 64.373 63.100 -0.263 0.000 0.783 230 P CB 0.399 31.773 31.700 -0.543 0.000 0.771 231 E N 0.595 120.870 120.200 0.125 0.000 2.358 231 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 231 E C 0.948 177.640 176.600 0.154 0.000 1.010 231 E CA 0.959 57.436 56.400 0.129 0.000 0.856 231 E CB -0.757 28.996 29.700 0.089 0.000 0.795 231 E HN 0.366 nan 8.360 nan 0.000 0.504 232 E N 0.099 120.402 120.200 0.173 0.000 2.463 232 E HA 0.084 4.434 4.350 -0.000 0.000 0.191 232 E C -0.746 175.766 176.600 -0.146 0.000 1.083 232 E CA -0.142 56.258 56.400 -0.000 0.000 0.872 232 E CB -0.123 29.527 29.700 -0.084 0.000 0.966 232 E HN 0.169 nan 8.360 nan 0.000 0.491 233 F N 1.149 121.154 119.950 0.092 0.000 2.307 233 F HA 0.428 4.955 4.527 -0.001 0.000 0.369 233 F C 0.902 176.763 175.800 0.102 0.000 1.076 233 F CA -0.296 57.779 58.000 0.125 0.000 1.149 233 F CB 1.368 40.489 39.000 0.201 0.000 1.410 233 F HN -0.020 nan 8.300 nan 0.000 0.481 234 G N 0.000 108.904 108.800 0.174 0.000 5.446 234 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 234 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 234 G CA 0.000 45.178 45.100 0.130 0.000 0.502 234 G HN 0.000 nan 8.290 nan 0.000 0.925