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 2itf_1_A DATA FIRST_RESID 64 DATA SEQUENCE ATSQPINFQV QKDGSSEKSH XDDYXQHPGK VIKQNNKYYF QTVLNNASFW DATA SEQUENCE KEYKFYNANN QELATTVVND NKKADTRTIN VAVEPGYKSL TTKVHIVVPQ DATA SEQUENCE INYNHRYTTH LEFEKAIPTL A 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 64 A HA 0.000 nan 4.320 nan 0.000 0.244 64 A C 0.000 177.546 177.584 -0.063 0.000 1.274 64 A CA 0.000 52.001 52.037 -0.060 0.000 0.836 64 A CB 0.000 18.966 19.000 -0.057 0.000 0.831 65 T N -0.648 113.857 114.554 -0.083 0.000 2.916 65 T HA 0.953 5.304 4.350 0.003 0.000 0.292 65 T C -0.015 174.635 174.700 -0.082 0.000 1.055 65 T CA -0.082 61.975 62.100 -0.071 0.000 1.009 65 T CB 1.691 70.519 68.868 -0.066 0.000 1.118 65 T HN 2.174 nan 8.240 nan 0.000 0.497 66 S N 0.680 116.347 115.700 -0.054 0.000 2.607 66 S HA 0.784 5.255 4.470 0.003 0.000 0.273 66 S C -1.811 172.780 174.600 -0.014 0.000 1.148 66 S CA -0.944 57.232 58.200 -0.041 0.000 0.833 66 S CB 2.131 65.310 63.200 -0.035 0.000 1.130 66 S HN 0.779 nan 8.310 nan 0.000 0.470 67 Q N 0.593 120.397 119.800 0.006 0.000 2.377 67 Q HA 0.570 4.912 4.340 0.003 0.000 0.279 67 Q C -3.023 173.009 176.000 0.052 0.000 1.049 67 Q CA -1.905 53.914 55.803 0.026 0.000 0.825 67 Q CB 2.338 31.094 28.738 0.030 0.000 1.401 67 Q HN 0.561 nan 8.270 nan 0.000 0.404 68 P HA 0.293 nan 4.420 nan 0.000 0.272 68 P C -0.580 176.801 177.300 0.133 0.000 1.223 68 P CA -0.136 63.026 63.100 0.103 0.000 0.784 68 P CB 1.037 32.792 31.700 0.091 0.000 0.923 69 I N 1.743 122.439 120.570 0.211 0.000 2.619 69 I HA 0.319 4.491 4.170 0.003 0.000 0.292 69 I C -0.770 175.578 176.117 0.384 0.000 1.100 69 I CA -0.973 60.473 61.300 0.243 0.000 1.043 69 I CB 1.897 40.009 38.000 0.187 0.000 1.239 69 I HN 0.132 nan 8.210 nan 0.000 0.420 70 N N 6.862 125.754 118.700 0.320 0.000 2.524 70 N HA 0.578 5.320 4.740 0.003 0.000 0.283 70 N C -1.104 174.692 175.510 0.477 0.000 1.142 70 N CA 0.117 53.368 53.050 0.335 0.000 0.984 70 N CB 1.263 39.856 38.487 0.176 0.000 1.155 70 N HN 0.492 nan 8.380 nan 0.000 0.467 71 F N -1.538 118.572 119.950 0.267 0.000 2.713 71 F HA 0.495 5.024 4.527 0.003 0.000 0.311 71 F C -1.111 174.808 175.800 0.198 0.000 1.141 71 F CA -1.051 57.058 58.000 0.182 0.000 0.939 71 F CB 1.565 40.629 39.000 0.106 0.000 1.325 71 F HN 0.297 nan 8.300 nan 0.000 0.453 72 Q N 2.168 122.044 119.800 0.127 0.000 2.271 72 Q HA 0.616 4.958 4.340 0.003 0.000 0.268 72 Q C -2.013 174.042 176.000 0.093 0.000 1.021 72 Q CA -0.931 54.884 55.803 0.020 0.000 0.802 72 Q CB 2.871 31.573 28.738 -0.060 0.000 1.282 72 Q HN 0.806 nan 8.270 nan 0.000 0.431 73 V N 3.846 123.850 119.914 0.150 0.000 2.488 73 V HA 0.224 4.346 4.120 0.003 0.000 0.277 73 V C -0.101 175.945 176.094 -0.078 0.000 1.046 73 V CA -0.045 62.302 62.300 0.079 0.000 0.986 73 V CB 1.157 33.106 31.823 0.211 0.000 0.989 73 V HN 0.772 nan 8.190 nan 0.000 0.475 74 Q N 3.029 122.656 119.800 -0.288 0.000 2.348 74 Q HA 0.484 4.826 4.340 0.003 0.000 0.271 74 Q C -0.683 175.143 176.000 -0.290 0.000 1.067 74 Q CA -1.000 54.583 55.803 -0.366 0.000 0.839 74 Q CB 2.614 31.022 28.738 -0.550 0.000 1.354 74 Q HN 0.606 nan 8.270 nan 0.000 0.447 75 K N 1.099 121.450 120.400 -0.083 0.000 2.414 75 K HA -0.005 4.317 4.320 0.003 0.000 0.272 75 K C -0.518 176.186 176.600 0.173 0.000 0.993 75 K CA -0.075 56.228 56.287 0.027 0.000 0.964 75 K CB 0.280 32.794 32.500 0.023 0.000 0.925 75 K HN 0.519 nan 8.250 nan 0.000 0.487 76 D N 0.702 121.201 120.400 0.165 0.000 2.531 76 D HA 0.020 4.662 4.640 0.003 0.000 0.239 76 D C 0.885 177.254 176.300 0.115 0.000 1.144 76 D CA 1.753 55.859 54.000 0.178 0.000 0.869 76 D CB 0.192 41.059 40.800 0.113 0.000 1.160 76 D HN 0.664 nan 8.370 nan 0.000 0.484 77 G N 2.245 111.080 108.800 0.058 0.000 2.179 77 G HA2 -0.219 3.742 3.960 0.003 0.000 0.257 77 G HA3 -0.219 3.742 3.960 0.003 0.000 0.257 77 G C 0.206 175.131 174.900 0.040 0.000 1.010 77 G CA 0.481 45.586 45.100 0.008 0.000 0.736 77 G HN 0.834 nan 8.290 nan 0.000 0.513 78 S N -1.721 114.052 115.700 0.121 0.000 2.570 78 S HA 0.706 5.178 4.470 0.003 0.000 0.270 78 S C 0.938 175.654 174.600 0.194 0.000 1.149 78 S CA 0.801 59.071 58.200 0.116 0.000 0.837 78 S CB 1.251 64.500 63.200 0.081 0.000 1.124 78 S HN 1.407 nan 8.310 nan 0.000 0.465 79 S N 1.081 116.846 115.700 0.110 0.000 2.556 79 S HA 0.304 4.776 4.470 0.003 0.000 0.216 79 S C 0.145 174.762 174.600 0.028 0.000 0.970 79 S CA -0.336 57.923 58.200 0.098 0.000 0.912 79 S CB -0.346 62.895 63.200 0.069 0.000 0.790 79 S HN 0.709 nan 8.310 nan 0.000 0.504 80 E N 2.296 122.504 120.200 0.014 0.000 2.392 80 E HA 0.099 4.451 4.350 0.003 0.000 0.264 80 E C -0.178 176.389 176.600 -0.056 0.000 1.024 80 E CA -0.211 56.174 56.400 -0.025 0.000 0.903 80 E CB 0.550 30.234 29.700 -0.026 0.000 0.963 80 E HN 0.300 nan 8.360 nan 0.000 0.432 81 K N 1.868 122.222 120.400 -0.077 0.000 2.511 81 K HA -0.051 4.271 4.320 0.003 0.000 0.280 81 K C -0.092 176.443 176.600 -0.109 0.000 1.008 81 K CA 0.162 56.391 56.287 -0.097 0.000 1.050 81 K CB 0.568 33.002 32.500 -0.111 0.000 0.889 81 K HN 0.332 nan 8.250 nan 0.000 0.484 82 S N 3.280 118.929 115.700 -0.085 0.000 2.601 82 S HA 0.105 4.576 4.470 0.003 0.000 0.271 82 S C 0.129 174.699 174.600 -0.049 0.000 1.305 82 S CA -0.749 57.412 58.200 -0.064 0.000 1.022 82 S CB 0.426 63.610 63.200 -0.026 0.000 0.940 82 S HN 0.575 nan 8.310 nan 0.000 0.525 86 D N -0.258 120.239 120.400 0.163 0.000 2.264 86 D HA -0.012 4.630 4.640 0.003 0.000 0.208 86 D C 0.214 176.409 176.300 -0.174 0.000 0.966 86 D CA 1.005 54.985 54.000 -0.033 0.000 0.864 86 D CB 0.126 40.835 40.800 -0.150 0.000 0.933 86 D HN 0.368 nan 8.370 nan 0.000 0.499 90 H N 0.895 120.007 119.070 0.070 0.000 2.529 90 H HA 0.491 5.049 4.556 0.003 0.000 0.348 90 H C -2.003 173.361 175.328 0.059 0.000 1.079 90 H CA -1.286 54.781 56.048 0.030 0.000 1.198 90 H CB 1.205 30.884 29.762 -0.139 0.000 1.521 90 H HN 0.365 nan 8.280 nan 0.000 0.514 91 P HA 0.274 nan 4.420 nan 0.000 0.276 91 P C 0.498 178.010 177.300 0.354 0.000 1.261 91 P CA -0.604 62.675 63.100 0.297 0.000 0.800 91 P CB 1.029 32.868 31.700 0.232 0.000 1.066 92 G N 0.117 109.279 108.800 0.604 0.000 2.509 92 G HA2 0.466 4.428 3.960 0.003 0.000 0.269 92 G HA3 0.466 4.428 3.960 0.003 0.000 0.269 92 G C -0.923 174.127 174.900 0.251 0.000 1.416 92 G CA -0.460 44.870 45.100 0.383 0.000 1.052 92 G HN 0.673 nan 8.290 nan 0.000 0.542 93 K N -1.590 118.900 120.400 0.150 0.000 2.498 93 K HA 0.506 4.828 4.320 0.003 0.000 0.254 93 K C -1.679 175.005 176.600 0.140 0.000 0.933 93 K CA -0.699 55.646 56.287 0.095 0.000 0.806 93 K CB 2.616 35.110 32.500 -0.011 0.000 1.301 93 K HN 0.376 nan 8.250 nan 0.000 0.432 94 V N 6.002 125.979 119.914 0.105 0.000 2.435 94 V HA 0.579 4.701 4.120 0.003 0.000 0.290 94 V C -0.910 175.192 176.094 0.014 0.000 1.030 94 V CA -0.543 61.807 62.300 0.084 0.000 0.881 94 V CB 1.037 32.896 31.823 0.059 0.000 0.983 94 V HN 0.683 nan 8.190 nan 0.000 0.445 95 I N 6.449 127.020 120.570 0.002 0.000 2.509 95 I HA 0.543 4.715 4.170 0.003 0.000 0.293 95 I C -0.388 175.592 176.117 -0.228 0.000 1.020 95 I CA -0.661 60.604 61.300 -0.058 0.000 1.088 95 I CB 1.944 39.955 38.000 0.019 0.000 1.267 95 I HN 0.554 nan 8.210 nan 0.000 0.430 96 K N 6.390 126.574 120.400 -0.361 0.000 2.323 96 K HA 0.523 4.844 4.320 0.003 0.000 0.259 96 K C -1.251 175.203 176.600 -0.243 0.000 0.947 96 K CA -0.525 55.408 56.287 -0.589 0.000 0.819 96 K CB 1.692 33.700 32.500 -0.820 0.000 1.109 96 K HN 0.695 nan 8.250 nan 0.000 0.429 97 Q N 4.408 124.126 119.800 -0.137 0.000 2.263 97 Q HA 0.223 4.564 4.340 0.003 0.000 0.262 97 Q C -1.165 174.830 176.000 -0.009 0.000 0.984 97 Q CA -0.489 55.294 55.803 -0.033 0.000 0.813 97 Q CB 0.983 29.746 28.738 0.041 0.000 1.299 97 Q HN 0.787 nan 8.270 nan 0.000 0.428 98 N N 3.473 122.162 118.700 -0.018 0.000 2.738 98 N HA -0.245 4.496 4.740 0.003 0.000 0.249 98 N C -0.871 174.640 175.510 0.001 0.000 1.047 98 N CA 1.580 54.629 53.050 -0.001 0.000 0.707 98 N CB -1.518 36.979 38.487 0.016 0.000 0.937 98 N HN 1.048 nan 8.380 nan 0.000 0.545 99 N N -2.501 116.197 118.700 -0.004 0.000 2.909 99 N HA -0.238 4.504 4.740 0.003 0.000 0.242 99 N C -0.774 174.754 175.510 0.030 0.000 0.975 99 N CA 1.491 54.555 53.050 0.024 0.000 0.921 99 N CB -0.420 38.078 38.487 0.018 0.000 1.112 99 N HN 0.535 nan 8.380 nan 0.000 0.581 100 K N 0.174 120.557 120.400 -0.028 0.000 2.270 100 K HA 0.479 4.801 4.320 0.003 0.000 0.255 100 K C -1.187 175.251 176.600 -0.270 0.000 0.936 100 K CA -0.536 55.668 56.287 -0.138 0.000 0.809 100 K CB 1.256 33.640 32.500 -0.193 0.000 1.131 100 K HN -0.034 nan 8.250 nan 0.000 0.427 101 Y N 1.170 121.151 120.300 -0.532 0.000 2.420 101 Y HA 0.410 4.962 4.550 0.003 0.000 0.334 101 Y C -0.719 174.740 175.900 -0.735 0.000 1.094 101 Y CA -0.474 57.345 58.100 -0.468 0.000 1.126 101 Y CB 1.238 39.502 38.460 -0.327 0.000 1.217 101 Y HN 0.416 nan 8.280 nan 0.000 0.462 102 Y N 1.891 122.204 120.300 0.022 0.000 2.492 102 Y HA 0.358 4.909 4.550 0.003 0.000 0.346 102 Y C -1.085 174.844 175.900 0.048 0.000 0.997 102 Y CA -1.394 56.709 58.100 0.005 0.000 1.025 102 Y CB 1.484 39.908 38.460 -0.060 0.000 1.263 102 Y HN 0.464 nan 8.280 nan 0.000 0.454 103 F N 3.990 123.960 119.950 0.033 0.000 2.404 103 F HA 0.396 4.925 4.527 0.003 0.000 0.358 103 F C -0.207 175.549 175.800 -0.074 0.000 1.120 103 F CA -0.739 57.235 58.000 -0.043 0.000 1.144 103 F CB 0.681 39.671 39.000 -0.017 0.000 1.133 103 F HN 0.539 nan 8.300 nan 0.000 0.495 104 Q N 5.035 124.583 119.800 -0.420 0.000 2.290 104 Q HA 0.457 4.799 4.340 0.003 0.000 0.259 104 Q C -1.051 174.480 176.000 -0.782 0.000 0.941 104 Q CA -0.378 55.118 55.803 -0.512 0.000 0.912 104 Q CB 1.382 29.961 28.738 -0.265 0.000 1.244 104 Q HN 0.822 nan 8.270 nan 0.000 0.441 105 T N 2.090 116.190 114.554 -0.756 0.000 2.900 105 T HA 0.525 4.877 4.350 0.003 0.000 0.303 105 T C -1.565 172.892 174.700 -0.405 0.000 1.142 105 T CA -0.504 61.193 62.100 -0.673 0.000 1.007 105 T CB 1.479 69.738 68.868 -1.016 0.000 1.156 105 T HN 0.358 nan 8.240 nan 0.000 0.490 106 V N 5.264 125.019 119.914 -0.265 0.000 2.370 106 V HA 0.471 4.593 4.120 0.003 0.000 0.283 106 V C 0.000 175.965 176.094 -0.216 0.000 1.023 106 V CA -0.824 61.344 62.300 -0.220 0.000 0.857 106 V CB 1.260 33.001 31.823 -0.135 0.000 0.985 106 V HN 0.730 nan 8.190 nan 0.000 0.443 107 L N 5.165 126.177 121.223 -0.351 0.000 2.313 107 L HA 0.405 4.746 4.340 0.003 0.000 0.282 107 L C 0.365 177.139 176.870 -0.161 0.000 1.092 107 L CA -0.309 54.263 54.840 -0.447 0.000 0.831 107 L CB 0.310 41.715 42.059 -1.090 0.000 1.159 107 L HN 0.596 nan 8.230 nan 0.000 0.442 108 N N 3.562 122.325 118.700 0.105 0.000 2.525 108 N HA 0.065 4.807 4.740 0.003 0.000 0.271 108 N C 0.169 175.860 175.510 0.302 0.000 1.194 108 N CA -0.169 52.987 53.050 0.177 0.000 0.964 108 N CB 0.547 39.156 38.487 0.203 0.000 1.126 108 N HN 0.510 nan 8.380 nan 0.000 0.452 109 N N 0.083 118.822 118.700 0.066 0.000 2.688 109 N HA -0.216 4.526 4.740 0.003 0.000 0.258 109 N C 0.573 176.032 175.510 -0.085 0.000 1.016 109 N CA 0.653 53.569 53.050 -0.223 0.000 0.747 109 N CB -0.722 37.450 38.487 -0.525 0.000 0.895 109 N HN 0.703 nan 8.380 nan 0.000 0.543 110 A N 0.384 123.195 122.820 -0.016 0.000 1.978 110 A HA -0.203 4.119 4.320 0.003 0.000 0.220 110 A C 2.182 179.875 177.584 0.182 0.000 1.170 110 A CA 2.026 54.085 52.037 0.037 0.000 0.636 110 A CB -0.438 18.511 19.000 -0.084 0.000 0.810 110 A HN 0.721 nan 8.150 nan 0.000 0.448 111 S N -0.647 115.085 115.700 0.054 0.000 2.419 111 S HA -0.125 4.346 4.470 0.003 0.000 0.233 111 S C 1.718 176.492 174.600 0.290 0.000 1.016 111 S CA 1.183 59.455 58.200 0.119 0.000 0.974 111 S CB -0.987 62.245 63.200 0.054 0.000 0.786 111 S HN 0.601 nan 8.310 nan 0.000 0.492 112 F N -0.210 119.826 119.950 0.145 0.000 2.407 112 F HA 0.111 4.639 4.527 0.002 0.000 0.299 112 F C 0.425 176.244 175.800 0.031 0.000 1.097 112 F CA -0.449 57.551 58.000 0.000 0.000 1.422 112 F CB -0.116 38.765 39.000 -0.199 0.000 1.067 112 F HN 0.257 nan 8.300 nan 0.000 0.539 113 W N 2.207 123.614 121.300 0.178 0.000 2.318 113 W HA 0.244 4.906 4.660 0.002 0.000 0.362 113 W C 1.040 177.664 176.519 0.174 0.000 0.978 113 W CA -1.029 56.430 57.345 0.190 0.000 1.509 113 W CB 0.028 29.627 29.460 0.232 0.000 1.437 113 W HN -0.278 nan 8.180 nan 0.000 0.361 114 K N 1.075 121.599 120.400 0.206 0.000 2.155 114 K HA -0.045 4.276 4.320 0.003 0.000 0.203 114 K C 0.279 176.971 176.600 0.153 0.000 1.052 114 K CA 0.871 57.211 56.287 0.089 0.000 0.948 114 K CB 0.269 32.648 32.500 -0.202 0.000 0.728 114 K HN 0.464 nan 8.250 nan 0.000 0.448 115 E N -0.616 119.722 120.200 0.231 0.000 2.352 115 E HA 0.294 4.646 4.350 0.003 0.000 0.280 115 E C -1.720 175.045 176.600 0.275 0.000 0.930 115 E CA -0.816 55.669 56.400 0.141 0.000 0.765 115 E CB 1.469 31.267 29.700 0.163 0.000 1.219 115 E HN 0.003 nan 8.360 nan 0.000 0.434 116 Y N 0.624 121.057 120.300 0.222 0.000 2.441 116 Y HA 0.634 5.185 4.550 0.003 0.000 0.334 116 Y C -1.206 174.743 175.900 0.081 0.000 1.061 116 Y CA -1.034 57.173 58.100 0.179 0.000 1.032 116 Y CB 1.301 39.953 38.460 0.321 0.000 1.266 116 Y HN 0.222 nan 8.280 nan 0.000 0.441 117 K N 3.170 123.602 120.400 0.054 0.000 2.426 117 K HA 0.669 4.991 4.320 0.003 0.000 0.251 117 K C -1.942 174.507 176.600 -0.253 0.000 0.941 117 K CA -0.761 55.511 56.287 -0.025 0.000 0.808 117 K CB 2.421 34.917 32.500 -0.007 0.000 1.265 117 K HN 0.575 nan 8.250 nan 0.000 0.432 118 F N 1.246 121.096 119.950 -0.166 0.000 2.546 118 F HA 0.507 5.035 4.527 0.003 0.000 0.320 118 F C -0.692 174.873 175.800 -0.392 0.000 1.076 118 F CA -0.597 57.363 58.000 -0.066 0.000 0.928 118 F CB 1.320 40.381 39.000 0.103 0.000 1.189 118 F HN 0.346 nan 8.300 nan 0.000 0.465 119 Y N 0.600 121.077 120.300 0.295 0.000 2.524 119 Y HA 0.336 4.888 4.550 0.003 0.000 0.347 119 Y C -0.148 175.831 175.900 0.131 0.000 1.005 119 Y CA -1.596 56.612 58.100 0.180 0.000 1.025 119 Y CB 1.304 39.829 38.460 0.107 0.000 1.275 119 Y HN 0.602 nan 8.280 nan 0.000 0.460 120 N N 0.520 119.344 118.700 0.206 0.000 2.364 120 N HA 0.338 5.080 4.740 0.003 0.000 0.264 120 N C 0.901 176.406 175.510 -0.008 0.000 1.263 120 N CA -0.025 53.012 53.050 -0.021 0.000 0.959 120 N CB 0.392 38.755 38.487 -0.208 0.000 1.204 120 N HN 0.735 nan 8.380 nan 0.000 0.550 121 A N -0.564 122.182 122.820 -0.123 0.000 2.076 121 A HA -0.156 4.166 4.320 0.003 0.000 0.220 121 A C 1.122 178.687 177.584 -0.032 0.000 1.160 121 A CA 1.075 53.070 52.037 -0.070 0.000 0.653 121 A CB -0.751 18.189 19.000 -0.100 0.000 0.801 121 A HN 0.698 nan 8.150 nan 0.000 0.455 122 N N -0.046 118.644 118.700 -0.017 0.000 2.314 122 N HA 0.009 4.750 4.740 0.003 0.000 0.200 122 N C -0.246 175.290 175.510 0.044 0.000 1.135 122 N CA 0.264 53.322 53.050 0.013 0.000 0.835 122 N CB -0.368 38.133 38.487 0.023 0.000 0.989 122 N HN 0.550 nan 8.380 nan 0.000 0.478 123 N N 0.668 119.407 118.700 0.065 0.000 2.708 123 N HA -0.217 4.525 4.740 0.003 0.000 0.249 123 N C -0.976 174.663 175.510 0.216 0.000 1.097 123 N CA 0.576 53.689 53.050 0.105 0.000 0.710 123 N CB -0.731 37.745 38.487 -0.018 0.000 1.032 123 N HN 0.426 nan 8.380 nan 0.000 0.551 124 Q N 0.552 120.482 119.800 0.217 0.000 2.279 124 Q HA 0.185 4.527 4.340 0.003 0.000 0.256 124 Q C -0.002 176.153 176.000 0.259 0.000 0.937 124 Q CA -0.326 55.606 55.803 0.215 0.000 0.933 124 Q CB 1.274 30.098 28.738 0.145 0.000 1.189 124 Q HN 0.263 nan 8.270 nan 0.000 0.417 125 E N 2.894 123.220 120.200 0.209 0.000 2.384 125 E HA 0.067 4.419 4.350 0.003 0.000 0.266 125 E C -1.011 175.592 176.600 0.005 0.000 1.012 125 E CA -0.114 56.245 56.400 -0.068 0.000 0.901 125 E CB 0.556 30.194 29.700 -0.102 0.000 0.967 125 E HN 0.434 nan 8.360 nan 0.000 0.435 126 L N 3.253 124.474 121.223 -0.003 0.000 2.307 126 L HA 0.433 4.775 4.340 0.003 0.000 0.282 126 L C 0.181 177.104 176.870 0.089 0.000 1.051 126 L CA -0.885 54.015 54.840 0.100 0.000 0.804 126 L CB 1.555 43.724 42.059 0.184 0.000 1.197 126 L HN 0.574 nan 8.230 nan 0.000 0.431 127 A N 1.984 124.860 122.820 0.093 0.000 2.450 127 A HA 0.500 4.822 4.320 0.003 0.000 0.255 127 A C 0.288 177.940 177.584 0.113 0.000 1.096 127 A CA -0.114 51.978 52.037 0.093 0.000 0.778 127 A CB 0.055 19.110 19.000 0.092 0.000 1.031 127 A HN 0.725 nan 8.150 nan 0.000 0.494 128 T N -0.149 114.473 114.554 0.113 0.000 2.863 128 T HA 0.786 5.137 4.350 0.003 0.000 0.285 128 T C -0.310 174.441 174.700 0.085 0.000 1.009 128 T CA -0.061 62.109 62.100 0.116 0.000 0.989 128 T CB 1.547 70.555 68.868 0.233 0.000 1.004 128 T HN 1.112 nan 8.240 nan 0.000 0.455 129 T N -0.649 113.927 114.554 0.037 0.000 2.906 129 T HA 0.625 4.976 4.350 0.003 0.000 0.295 129 T C -0.454 174.233 174.700 -0.021 0.000 1.061 129 T CA -0.867 61.233 62.100 0.001 0.000 1.000 129 T CB 1.347 70.185 68.868 -0.049 0.000 1.103 129 T HN 0.627 nan 8.240 nan 0.000 0.486 130 V N 3.246 123.151 119.914 -0.014 0.000 2.432 130 V HA 0.149 4.270 4.120 0.003 0.000 0.271 130 V C 1.292 177.340 176.094 -0.076 0.000 1.046 130 V CA -0.260 62.020 62.300 -0.034 0.000 0.945 130 V CB 0.855 32.676 31.823 -0.004 0.000 0.992 130 V HN 0.921 nan 8.190 nan 0.000 0.471 131 V N 4.419 124.267 119.914 -0.109 0.000 2.500 131 V HA 0.064 4.186 4.120 0.003 0.000 0.243 131 V C 0.759 176.794 176.094 -0.098 0.000 1.039 131 V CA 1.237 63.463 62.300 -0.124 0.000 1.053 131 V CB -0.425 31.303 31.823 -0.158 0.000 0.695 131 V HN 1.080 nan 8.190 nan 0.000 0.463 132 N N -0.388 118.256 118.700 -0.093 0.000 2.504 132 N HA 0.291 5.033 4.740 0.003 0.000 0.268 132 N C -2.118 173.350 175.510 -0.070 0.000 1.184 132 N CA -0.526 52.479 53.050 -0.075 0.000 0.875 132 N CB 2.862 41.305 38.487 -0.074 0.000 1.630 132 N HN 0.081 nan 8.380 nan 0.000 0.486 133 D N 0.296 120.665 120.400 -0.052 0.000 2.505 133 D HA 0.298 4.940 4.640 0.003 0.000 0.250 133 D C -1.263 175.014 176.300 -0.039 0.000 1.164 133 D CA -0.376 53.598 54.000 -0.044 0.000 0.870 133 D CB 0.694 41.480 40.800 -0.023 0.000 1.160 133 D HN 0.326 nan 8.370 nan 0.000 0.549 134 N N 4.199 122.872 118.700 -0.046 0.000 2.621 134 N HA 0.143 4.885 4.740 0.003 0.000 0.237 134 N C 0.571 176.061 175.510 -0.033 0.000 0.997 134 N CA -0.341 52.685 53.050 -0.039 0.000 0.918 134 N CB 1.711 40.170 38.487 -0.046 0.000 1.122 134 N HN 0.378 nan 8.380 nan 0.000 0.510 135 K N 1.127 121.513 120.400 -0.023 0.000 2.103 135 K HA -0.073 4.249 4.320 0.003 0.000 0.204 135 K C 1.871 178.461 176.600 -0.017 0.000 1.052 135 K CA 0.885 57.162 56.287 -0.017 0.000 0.945 135 K CB 0.389 32.885 32.500 -0.008 0.000 0.722 135 K HN 0.318 nan 8.250 nan 0.000 0.443 136 K N 0.709 121.099 120.400 -0.017 0.000 2.025 136 K HA -0.083 4.239 4.320 0.003 0.000 0.207 136 K C 1.904 178.493 176.600 -0.019 0.000 1.049 136 K CA 1.362 57.640 56.287 -0.014 0.000 0.933 136 K CB -0.053 32.439 32.500 -0.012 0.000 0.714 136 K HN 0.100 nan 8.250 nan 0.000 0.438 137 A N 1.068 123.873 122.820 -0.024 0.000 2.167 137 A HA -0.084 4.238 4.320 0.003 0.000 0.214 137 A C 0.284 177.846 177.584 -0.038 0.000 1.151 137 A CA 1.098 53.118 52.037 -0.028 0.000 0.735 137 A CB -0.236 18.746 19.000 -0.030 0.000 0.802 137 A HN 0.647 nan 8.150 nan 0.000 0.467 138 D N -0.135 120.239 120.400 -0.043 0.000 2.705 138 D HA -0.126 4.516 4.640 0.003 0.000 0.240 138 D C 0.204 176.463 176.300 -0.068 0.000 1.137 138 D CA 1.314 55.277 54.000 -0.061 0.000 0.677 138 D CB -1.460 39.287 40.800 -0.089 0.000 1.049 138 D HN 0.712 nan 8.370 nan 0.000 0.427 139 T N -1.761 112.753 114.554 -0.067 0.000 2.916 139 T HA 0.784 5.135 4.350 0.003 0.000 0.292 139 T C -0.225 174.408 174.700 -0.112 0.000 1.064 139 T CA -1.092 60.954 62.100 -0.089 0.000 1.011 139 T CB 2.513 71.335 68.868 -0.077 0.000 1.152 139 T HN 0.356 nan 8.240 nan 0.000 0.510 140 R N 0.652 121.051 120.500 -0.169 0.000 2.522 140 R HA 0.473 4.815 4.340 0.003 0.000 0.283 140 R C -1.402 174.766 176.300 -0.221 0.000 1.074 140 R CA -0.443 55.553 56.100 -0.174 0.000 0.925 140 R CB 1.902 32.100 30.300 -0.171 0.000 1.205 140 R HN 0.834 nan 8.270 nan 0.000 0.436 141 T N 6.060 120.506 114.554 -0.179 0.000 2.780 141 T HA 0.409 4.761 4.350 0.003 0.000 0.294 141 T C 0.304 174.875 174.700 -0.214 0.000 0.949 141 T CA -0.407 61.569 62.100 -0.207 0.000 1.074 141 T CB 0.386 69.152 68.868 -0.170 0.000 0.910 141 T HN 0.542 nan 8.240 nan 0.000 0.501 142 I N 0.383 120.788 120.570 -0.275 0.000 2.785 142 I HA 0.704 4.876 4.170 0.003 0.000 0.302 142 I C -0.923 175.024 176.117 -0.284 0.000 1.069 142 I CA -1.211 59.945 61.300 -0.241 0.000 1.045 142 I CB 2.161 40.019 38.000 -0.236 0.000 1.236 142 I HN 0.213 nan 8.210 nan 0.000 0.429 143 N N 3.501 122.075 118.700 -0.211 0.000 2.400 143 N HA 0.541 5.283 4.740 0.003 0.000 0.288 143 N C -1.074 174.394 175.510 -0.071 0.000 1.024 143 N CA -0.424 52.523 53.050 -0.173 0.000 0.894 143 N CB 2.443 40.779 38.487 -0.251 0.000 1.173 143 N HN 0.469 nan 8.380 nan 0.000 0.487 144 V N 1.330 121.212 119.914 -0.053 0.000 2.384 144 V HA 0.532 4.654 4.120 0.003 0.000 0.287 144 V C 0.387 176.566 176.094 0.142 0.000 1.020 144 V CA -1.249 61.035 62.300 -0.027 0.000 0.850 144 V CB 1.194 32.871 31.823 -0.243 0.000 0.987 144 V HN 0.760 nan 8.190 nan 0.000 0.436 145 A N 5.364 128.272 122.820 0.147 0.000 2.520 145 A HA 0.572 4.894 4.320 0.003 0.000 0.245 145 A C 0.121 177.716 177.584 0.018 0.000 1.072 145 A CA 0.308 52.366 52.037 0.036 0.000 0.761 145 A CB 0.144 19.159 19.000 0.026 0.000 1.004 145 A HN 1.502 nan 8.150 nan 0.000 0.499 146 V N 0.096 119.924 119.914 -0.142 0.000 3.105 146 V HA 0.864 4.986 4.120 0.003 0.000 0.311 146 V C -0.617 175.083 176.094 -0.658 0.000 1.287 146 V CA -0.931 61.156 62.300 -0.356 0.000 1.066 146 V CB 1.635 33.356 31.823 -0.170 0.000 1.105 146 V HN 0.879 nan 8.190 nan 0.000 0.462 147 E N 0.305 119.762 120.200 -1.238 0.000 2.369 147 E HA 0.548 4.899 4.350 0.003 0.000 0.270 147 E C -2.989 173.121 176.600 -0.817 0.000 0.909 147 E CA -2.300 53.554 56.400 -0.911 0.000 0.775 147 E CB 2.450 31.698 29.700 -0.754 0.000 1.270 147 E HN 0.583 nan 8.360 nan 0.000 0.445 148 P HA -0.045 nan 4.420 nan 0.000 0.265 148 P C 0.614 177.751 177.300 -0.272 0.000 1.187 148 P CA 1.235 63.981 63.100 -0.589 0.000 0.766 148 P CB 0.341 31.690 31.700 -0.585 0.000 0.820 149 G N 1.099 109.817 108.800 -0.138 0.000 2.217 149 G HA2 -0.267 3.695 3.960 0.003 0.000 0.246 149 G HA3 -0.267 3.695 3.960 0.003 0.000 0.246 149 G C -0.081 174.911 174.900 0.153 0.000 0.990 149 G CA -0.452 44.650 45.100 0.004 0.000 0.627 149 G HN 0.387 nan 8.290 nan 0.000 0.522 150 Y N 0.576 120.834 120.300 -0.070 0.000 2.610 150 Y HA 0.457 5.008 4.550 0.003 0.000 0.332 150 Y C 1.472 177.461 175.900 0.149 0.000 1.201 150 Y CA 0.341 58.464 58.100 0.038 0.000 1.465 150 Y CB 1.174 39.666 38.460 0.054 0.000 1.283 150 Y HN 0.060 nan 8.280 nan 0.000 0.563 151 K N 0.580 121.167 120.400 0.312 0.000 2.403 151 K HA 0.132 4.453 4.320 0.003 0.000 0.199 151 K C -0.250 176.510 176.600 0.267 0.000 1.199 151 K CA 0.445 56.918 56.287 0.309 0.000 0.924 151 K CB 0.564 33.155 32.500 0.150 0.000 1.137 151 K HN 0.477 nan 8.250 nan 0.000 0.510 152 S N 0.460 116.234 115.700 0.123 0.000 2.575 152 S HA 0.641 5.113 4.470 0.003 0.000 0.278 152 S C -1.365 173.232 174.600 -0.005 0.000 1.139 152 S CA -0.768 57.434 58.200 0.004 0.000 0.954 152 S CB 0.553 63.777 63.200 0.041 0.000 1.054 152 S HN 0.067 nan 8.310 nan 0.000 0.483 153 L N 3.359 124.574 121.223 -0.014 0.000 2.346 153 L HA 0.560 4.902 4.340 0.003 0.000 0.274 153 L C 0.105 177.088 176.870 0.189 0.000 1.007 153 L CA -0.873 54.041 54.840 0.123 0.000 0.818 153 L CB 2.204 44.396 42.059 0.222 0.000 1.284 153 L HN 0.523 nan 8.230 nan 0.000 0.424 154 T N 0.903 115.601 114.554 0.240 0.000 2.882 154 T HA 0.460 4.811 4.350 0.003 0.000 0.287 154 T C 0.131 175.019 174.700 0.313 0.000 0.992 154 T CA -0.356 61.892 62.100 0.246 0.000 1.076 154 T CB 1.316 70.286 68.868 0.169 0.000 0.961 154 T HN 0.758 nan 8.240 nan 0.000 0.490 155 T N 1.004 115.674 114.554 0.194 0.000 2.893 155 T HA 0.655 5.006 4.350 0.003 0.000 0.291 155 T C -1.195 173.570 174.700 0.109 0.000 1.028 155 T CA -1.043 61.074 62.100 0.028 0.000 0.995 155 T CB 1.334 70.095 68.868 -0.177 0.000 1.051 155 T HN 0.440 nan 8.240 nan 0.000 0.470 156 K N 2.257 122.733 120.400 0.126 0.000 2.507 156 K HA 0.650 4.972 4.320 0.003 0.000 0.252 156 K C -0.889 175.808 176.600 0.161 0.000 0.943 156 K CA -0.918 55.467 56.287 0.163 0.000 0.808 156 K CB 2.270 34.893 32.500 0.206 0.000 1.142 156 K HN 0.732 nan 8.250 nan 0.000 0.426 157 V N -1.103 118.923 119.914 0.186 0.000 2.962 157 V HA 0.506 4.628 4.120 0.003 0.000 0.313 157 V C -0.986 175.249 176.094 0.236 0.000 1.099 157 V CA -0.846 61.596 62.300 0.238 0.000 0.971 157 V CB 2.031 33.984 31.823 0.218 0.000 1.028 157 V HN 0.931 nan 8.190 nan 0.000 0.430 158 H N 4.061 123.202 119.070 0.119 0.000 2.727 158 H HA 0.653 5.211 4.556 0.003 0.000 0.330 158 H C -1.742 173.637 175.328 0.085 0.000 0.986 158 H CA -0.997 55.081 56.048 0.050 0.000 1.251 158 H CB 1.614 31.397 29.762 0.036 0.000 1.493 158 H HN 0.630 nan 8.280 nan 0.000 0.515 159 I N 6.494 127.106 120.570 0.070 0.000 2.378 159 I HA 0.212 4.384 4.170 0.003 0.000 0.291 159 I C -0.363 175.767 176.117 0.022 0.000 0.992 159 I CA -0.826 60.483 61.300 0.014 0.000 1.154 159 I CB 1.477 39.564 38.000 0.144 0.000 1.315 159 I HN 0.342 nan 8.210 nan 0.000 0.448 160 V N 7.036 126.889 119.914 -0.101 0.000 2.443 160 V HA 0.392 4.514 4.120 0.003 0.000 0.293 160 V C -0.142 175.832 176.094 -0.201 0.000 1.021 160 V CA -0.625 61.624 62.300 -0.085 0.000 0.848 160 V CB 2.374 34.109 31.823 -0.148 0.000 0.998 160 V HN 0.426 nan 8.190 nan 0.000 0.424 161 V N 7.692 127.440 119.914 -0.276 0.000 2.266 161 V HA 0.272 4.393 4.120 0.003 0.000 0.271 161 V C -1.632 174.322 176.094 -0.233 0.000 1.032 161 V CA -1.303 60.642 62.300 -0.591 0.000 0.806 161 V CB 1.439 32.607 31.823 -1.093 0.000 1.052 161 V HN 0.677 nan 8.190 nan 0.000 0.449 162 P HA -0.173 nan 4.420 nan 0.000 0.218 162 P C 1.662 178.943 177.300 -0.033 0.000 1.149 162 P CA 0.938 64.013 63.100 -0.042 0.000 0.817 162 P CB 0.216 31.913 31.700 -0.004 0.000 0.785 163 Q N 0.723 120.497 119.800 -0.043 0.000 2.364 163 Q HA -0.100 4.242 4.340 0.003 0.000 0.207 163 Q C 1.452 177.440 176.000 -0.021 0.000 0.970 163 Q CA 1.299 57.092 55.803 -0.017 0.000 0.888 163 Q CB -0.883 27.858 28.738 0.005 0.000 0.951 163 Q HN 0.423 nan 8.270 nan 0.000 0.469 164 I N -3.264 117.283 120.570 -0.039 0.000 3.833 164 I HA 0.379 4.551 4.170 0.003 0.000 0.328 164 I C -0.240 175.905 176.117 0.046 0.000 1.554 164 I CA -0.732 60.571 61.300 0.005 0.000 1.116 164 I CB 0.029 38.030 38.000 0.002 0.000 1.182 164 I HN -0.175 nan 8.210 nan 0.000 0.459 165 N N 2.486 121.199 118.700 0.022 0.000 2.725 165 N HA -0.314 4.428 4.740 0.003 0.000 0.251 165 N C -1.016 174.510 175.510 0.026 0.000 1.031 165 N CA 0.827 53.884 53.050 0.013 0.000 0.720 165 N CB -1.340 37.148 38.487 0.002 0.000 0.930 165 N HN 0.828 nan 8.380 nan 0.000 0.543 166 Y N 0.836 121.061 120.300 -0.125 0.000 2.328 166 Y HA 0.551 5.103 4.550 0.003 0.000 0.336 166 Y C -0.423 175.342 175.900 -0.225 0.000 0.960 166 Y CA -1.069 56.952 58.100 -0.132 0.000 1.134 166 Y CB 1.038 39.440 38.460 -0.097 0.000 1.166 166 Y HN 0.209 nan 8.280 nan 0.000 0.464 167 N N 5.553 123.958 118.700 -0.492 0.000 2.664 167 N HA 0.212 4.954 4.740 0.003 0.000 0.268 167 N C -2.121 172.988 175.510 -0.667 0.000 1.222 167 N CA -0.345 52.511 53.050 -0.324 0.000 0.805 167 N CB 0.444 38.826 38.487 -0.175 0.000 1.399 167 N HN 0.817 nan 8.380 nan 0.000 0.547 168 H N 1.302 120.252 119.070 -0.199 0.000 2.961 168 H HA 0.492 5.049 4.556 0.003 0.000 0.371 168 H C -0.297 174.757 175.328 -0.458 0.000 1.190 168 H CA -0.483 55.287 56.048 -0.464 0.000 1.138 168 H CB 2.113 31.384 29.762 -0.819 0.000 1.816 168 H HN 0.301 nan 8.280 nan 0.000 0.551 169 R N 1.372 121.585 120.500 -0.478 0.000 2.589 169 R HA 0.540 4.881 4.340 0.003 0.000 0.293 169 R C -1.171 174.789 176.300 -0.566 0.000 0.963 169 R CA -0.719 55.157 56.100 -0.375 0.000 0.905 169 R CB 1.549 31.714 30.300 -0.224 0.000 1.144 169 R HN 0.418 nan 8.270 nan 0.000 0.459 170 Y N -0.746 119.587 120.300 0.056 0.000 2.588 170 Y HA 0.384 4.936 4.550 0.003 0.000 0.343 170 Y C -0.083 175.842 175.900 0.042 0.000 1.065 170 Y CA -0.871 57.251 58.100 0.037 0.000 1.038 170 Y CB 2.562 41.042 38.460 0.034 0.000 1.297 170 Y HN 0.424 nan 8.280 nan 0.000 0.467 171 T N 1.346 116.033 114.554 0.222 0.000 2.856 171 T HA 0.705 5.056 4.350 0.003 0.000 0.283 171 T C -0.361 174.431 174.700 0.154 0.000 1.008 171 T CA -0.801 61.389 62.100 0.150 0.000 0.997 171 T CB 1.513 70.434 68.868 0.088 0.000 0.992 171 T HN 0.755 nan 8.240 nan 0.000 0.454 172 T N -0.732 113.910 114.554 0.147 0.000 2.812 172 T HA 0.707 5.059 4.350 0.003 0.000 0.294 172 T C -1.284 173.537 174.700 0.202 0.000 1.159 172 T CA -1.100 61.087 62.100 0.145 0.000 1.008 172 T CB 1.324 70.242 68.868 0.083 0.000 1.289 172 T HN 0.878 nan 8.240 nan 0.000 0.514 173 H N -0.527 118.585 119.070 0.069 0.000 2.609 173 H HA 0.744 5.302 4.556 0.003 0.000 0.344 173 H C -1.118 174.243 175.328 0.055 0.000 1.040 173 H CA -1.167 54.915 56.048 0.058 0.000 1.216 173 H CB 1.167 30.947 29.762 0.029 0.000 1.529 173 H HN 0.725 nan 8.280 nan 0.000 0.519 174 L N 3.015 124.262 121.223 0.039 0.000 2.275 174 L HA 0.374 4.716 4.340 0.003 0.000 0.288 174 L C -0.744 175.989 176.870 -0.227 0.000 1.046 174 L CA -0.632 54.175 54.840 -0.054 0.000 0.805 174 L CB 0.876 42.925 42.059 -0.016 0.000 1.193 174 L HN 0.720 nan 8.230 nan 0.000 0.426 175 E N 5.288 125.388 120.200 -0.167 0.000 2.129 175 E HA 0.268 4.620 4.350 0.003 0.000 0.268 175 E C -0.993 175.527 176.600 -0.132 0.000 0.900 175 E CA -0.430 55.893 56.400 -0.129 0.000 0.755 175 E CB 1.369 31.073 29.700 0.008 0.000 1.117 175 E HN 0.325 nan 8.360 nan 0.000 0.410 176 F N 1.324 121.314 119.950 0.068 0.000 2.459 176 F HA 0.051 4.579 4.527 0.003 0.000 0.346 176 F C 2.077 177.926 175.800 0.082 0.000 1.128 176 F CA -0.145 57.892 58.000 0.061 0.000 1.268 176 F CB 0.588 39.576 39.000 -0.020 0.000 1.161 176 F HN 0.535 nan 8.300 nan 0.000 0.583 177 E N 1.463 121.840 120.200 0.295 0.000 2.077 177 E HA -0.130 4.222 4.350 0.003 0.000 0.193 177 E C -0.095 176.594 176.600 0.149 0.000 0.989 177 E CA 1.240 57.745 56.400 0.175 0.000 0.800 177 E CB 0.293 30.082 29.700 0.149 0.000 0.746 177 E HN 0.541 nan 8.360 nan 0.000 0.452 178 K N -0.464 120.032 120.400 0.160 0.000 2.385 178 K HA 0.515 4.837 4.320 0.003 0.000 0.248 178 K C -0.931 175.740 176.600 0.118 0.000 0.955 178 K CA -0.596 55.758 56.287 0.113 0.000 0.816 178 K CB 1.901 34.446 32.500 0.074 0.000 1.250 178 K HN 0.076 nan 8.250 nan 0.000 0.434 179 A N 2.197 125.070 122.820 0.088 0.000 2.586 179 A HA 0.000 4.322 4.320 0.003 0.000 0.231 179 A C 0.379 177.941 177.584 -0.036 0.000 1.055 179 A CA -0.046 52.028 52.037 0.060 0.000 0.756 179 A CB -0.261 18.766 19.000 0.046 0.000 0.988 179 A HN 0.557 nan 8.150 nan 0.000 0.509 180 I N 4.098 124.580 120.570 -0.145 0.000 2.828 180 I HA 0.024 4.196 4.170 0.003 0.000 0.292 180 I C -1.602 174.431 176.117 -0.140 0.000 1.206 180 I CA -0.905 60.245 61.300 -0.249 0.000 1.420 180 I CB -0.354 37.427 38.000 -0.366 0.000 1.368 180 I HN 0.470 nan 8.210 nan 0.000 0.556 181 P HA 0.162 nan 4.420 nan 0.000 0.278 181 P C -0.492 176.811 177.300 0.005 0.000 1.258 181 P CA -0.453 62.632 63.100 -0.025 0.000 0.811 181 P CB 0.588 32.296 31.700 0.013 0.000 1.063 182 T N 2.318 116.872 114.554 0.001 0.000 2.737 182 T HA 0.192 4.543 4.350 0.003 0.000 0.296 182 T C 1.373 176.151 174.700 0.129 0.000 0.922 182 T CA -0.188 61.950 62.100 0.063 0.000 1.079 182 T CB -0.056 68.816 68.868 0.006 0.000 0.892 182 T HN 0.213 nan 8.240 nan 0.000 0.514 183 L N 2.314 123.674 121.223 0.228 0.000 1.958 183 L HA 0.504 4.846 4.340 0.003 0.000 0.211 183 L C 1.184 178.086 176.870 0.054 0.000 1.139 183 L CA 0.454 55.353 54.840 0.098 0.000 0.815 183 L CB -0.433 41.631 42.059 0.009 0.000 0.910 183 L HN 0.820 nan 8.230 nan 0.000 0.456 184 A N 0.000 122.838 122.820 0.030 0.000 2.254 184 A HA 0.000 4.322 4.320 0.003 0.000 0.244 184 A CA 0.000 52.042 52.037 0.009 0.000 0.836 184 A CB 0.000 19.003 19.000 0.005 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486