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 3gqq_1_F DATA FIRST_RESID 59 DATA SEQUENCE PIGPEDVLGL QRITGDYLCS PEENIYKIDF VRFKIRDXDS GTVLFEIKKP DATA SEQUENCE XXXXXXXXXX XXXXXXXGRF VRYQFTPAFL RLRQVGATVE FTVGDKPVNN DATA SEQUENCE FRXIERHYFR NQLLKSFDFH FGFCIPSSKN TCEHIYDFPP LSEELISEXI DATA SEQUENCE RHPYETQSDS FYFVDDRLVX HNKADYSYSG T 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 59 P HA 0.000 nan 4.420 nan 0.000 0.216 59 P C 0.000 177.354 177.300 0.090 0.000 1.155 59 P CA 0.000 63.146 63.100 0.077 0.000 0.800 59 P CB 0.000 31.745 31.700 0.074 0.000 0.726 60 I N 1.635 122.274 120.570 0.115 0.000 2.395 60 I HA 0.551 4.721 4.170 -0.000 0.000 0.289 60 I C 1.240 177.514 176.117 0.260 0.000 1.023 60 I CA 0.195 61.581 61.300 0.143 0.000 1.350 60 I CB 1.098 39.170 38.000 0.119 0.000 1.409 60 I HN 0.642 nan 8.210 nan 0.000 0.507 61 G N 6.381 115.294 108.800 0.187 0.000 2.568 61 G HA2 0.572 4.532 3.960 -0.000 0.000 0.313 61 G HA3 0.572 4.532 3.960 -0.000 0.000 0.313 61 G C -2.286 172.536 174.900 -0.130 0.000 1.227 61 G CA -1.169 43.994 45.100 0.105 0.000 0.979 61 G HN 0.321 nan 8.290 nan 0.000 0.486 62 P HA -0.100 nan 4.420 nan 0.000 0.216 62 P C 1.648 178.750 177.300 -0.330 0.000 1.150 62 P CA 1.220 63.848 63.100 -0.786 0.000 0.837 62 P CB 0.290 31.551 31.700 -0.732 0.000 0.786 63 E N -0.233 119.841 120.200 -0.210 0.000 2.204 63 E HA -0.192 4.158 4.350 -0.000 0.000 0.195 63 E C 1.155 177.692 176.600 -0.105 0.000 0.990 63 E CA 1.118 57.442 56.400 -0.128 0.000 0.821 63 E CB -1.213 28.436 29.700 -0.085 0.000 0.750 63 E HN 0.391 nan 8.360 nan 0.000 0.477 64 D N 1.046 121.386 120.400 -0.100 0.000 2.312 64 D HA -0.072 4.568 4.640 -0.000 0.000 0.211 64 D C 1.988 178.206 176.300 -0.137 0.000 0.964 64 D CA 1.292 55.241 54.000 -0.085 0.000 0.877 64 D CB 0.375 41.145 40.800 -0.050 0.000 0.924 64 D HN 0.317 nan 8.370 nan 0.000 0.515 65 V N -2.519 117.279 119.914 -0.193 0.000 3.570 65 V HA 0.170 4.290 4.120 -0.000 0.000 0.257 65 V C 2.062 178.081 176.094 -0.125 0.000 1.272 65 V CA -0.007 62.123 62.300 -0.283 0.000 1.079 65 V CB -0.416 30.997 31.823 -0.684 0.000 0.829 65 V HN -0.032 nan 8.190 nan 0.000 0.454 66 L N 1.706 122.863 121.223 -0.109 0.000 2.353 66 L HA 0.124 4.464 4.340 -0.000 0.000 0.220 66 L C 2.130 178.977 176.870 -0.038 0.000 1.133 66 L CA 1.604 56.402 54.840 -0.071 0.000 0.798 66 L CB -0.437 41.564 42.059 -0.098 0.000 0.922 66 L HN 0.594 nan 8.230 nan 0.000 0.445 67 G N -1.085 107.698 108.800 -0.028 0.000 3.519 67 G HA2 0.263 4.223 3.960 -0.000 0.000 0.269 67 G HA3 0.263 4.223 3.960 -0.000 0.000 0.269 67 G C 0.446 175.365 174.900 0.033 0.000 1.028 67 G CA -0.444 44.654 45.100 -0.004 0.000 0.809 67 G HN 0.031 nan 8.290 nan 0.000 0.521 68 L N 0.789 122.050 121.223 0.063 0.000 2.453 68 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 68 L C 1.086 178.085 176.870 0.215 0.000 1.182 68 L CA -0.106 54.803 54.840 0.115 0.000 0.858 68 L CB 1.156 43.307 42.059 0.153 0.000 1.120 68 L HN 0.092 nan 8.230 nan 0.000 0.474 69 Q N 2.980 122.868 119.800 0.147 0.000 2.217 69 Q HA 0.268 4.608 4.340 -0.000 0.000 0.217 69 Q C -0.307 175.744 176.000 0.085 0.000 0.844 69 Q CA 0.206 56.126 55.803 0.195 0.000 0.957 69 Q CB 1.044 29.838 28.738 0.094 0.000 1.127 69 Q HN 0.512 nan 8.270 nan 0.000 0.503 70 R N 0.131 120.517 120.500 -0.189 0.000 2.740 70 R HA 0.383 4.723 4.340 -0.000 0.000 0.273 70 R C -0.495 175.293 176.300 -0.853 0.000 0.998 70 R CA -1.079 54.713 56.100 -0.512 0.000 0.900 70 R CB 1.670 31.833 30.300 -0.228 0.000 1.223 70 R HN 0.016 nan 8.270 nan 0.000 0.466 71 I N 1.536 121.533 120.570 -0.955 0.000 2.754 71 I HA -0.035 4.135 4.170 -0.000 0.000 0.285 71 I C 0.653 176.654 176.117 -0.193 0.000 1.166 71 I CA 0.682 61.663 61.300 -0.533 0.000 1.417 71 I CB 0.896 38.752 38.000 -0.241 0.000 1.382 71 I HN 0.704 nan 8.210 nan 0.000 0.588 72 T N 3.193 117.740 114.554 -0.011 0.000 2.899 72 T HA 0.342 4.692 4.350 -0.000 0.000 0.295 72 T C 1.127 175.811 174.700 -0.027 0.000 1.033 72 T CA -0.206 61.921 62.100 0.045 0.000 1.084 72 T CB 1.140 70.142 68.868 0.223 0.000 0.979 72 T HN 0.774 nan 8.240 nan 0.000 0.532 73 G N 0.547 109.328 108.800 -0.031 0.000 2.464 73 G HA2 0.166 4.126 3.960 -0.000 0.000 0.217 73 G HA3 0.166 4.126 3.960 -0.000 0.000 0.217 73 G C 0.257 175.097 174.900 -0.099 0.000 1.138 73 G CA 0.292 45.353 45.100 -0.065 0.000 0.793 73 G HN 0.815 nan 8.290 nan 0.000 0.539 74 D N -2.633 117.719 120.400 -0.079 0.000 2.759 74 D HA 0.337 4.977 4.640 -0.000 0.000 0.321 74 D C -1.342 174.884 176.300 -0.123 0.000 1.267 74 D CA -1.025 52.892 54.000 -0.139 0.000 0.933 74 D CB 0.560 41.350 40.800 -0.017 0.000 1.431 74 D HN -0.087 nan 8.370 nan 0.000 0.504 75 Y N 0.750 121.047 120.300 -0.006 0.000 2.425 75 Y HA 0.153 4.703 4.550 -0.000 0.000 0.331 75 Y C 1.319 177.365 175.900 0.242 0.000 1.157 75 Y CA -0.126 57.977 58.100 0.005 0.000 1.372 75 Y CB 0.602 39.006 38.460 -0.094 0.000 1.253 75 Y HN 0.216 nan 8.280 nan 0.000 0.536 76 L N 3.196 124.844 121.223 0.707 0.000 2.599 76 L HA 0.087 4.427 4.340 -0.000 0.000 0.230 76 L C 0.225 177.270 176.870 0.292 0.000 1.141 76 L CA 0.304 55.392 54.840 0.414 0.000 0.877 76 L CB -0.825 41.442 42.059 0.347 0.000 1.009 76 L HN 0.809 nan 8.230 nan 0.000 0.447 77 C N -4.215 115.269 119.300 0.307 0.000 3.284 77 C HA 0.694 5.154 4.460 -0.000 0.000 0.338 77 C C 0.269 175.333 174.990 0.123 0.000 1.237 77 C CA -1.147 57.981 59.018 0.183 0.000 1.276 77 C CB 0.912 28.751 27.740 0.165 0.000 1.601 77 C HN 0.242 nan 8.230 nan 0.000 0.494 78 S N 0.673 116.412 115.700 0.065 0.000 2.617 78 S HA 0.604 5.074 4.470 -0.000 0.000 0.269 78 S C -1.914 172.680 174.600 -0.011 0.000 1.292 78 S CA -0.650 57.555 58.200 0.009 0.000 1.010 78 S CB 0.780 63.984 63.200 0.007 0.000 0.944 78 S HN 0.700 nan 8.310 nan 0.000 0.536 79 P HA -0.029 nan 4.420 nan 0.000 0.221 79 P C 0.602 177.884 177.300 -0.030 0.000 1.145 79 P CA 0.961 64.029 63.100 -0.053 0.000 0.795 79 P CB -0.007 31.646 31.700 -0.079 0.000 0.775 80 E N -0.468 119.717 120.200 -0.024 0.000 2.358 80 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 80 E C 1.485 178.074 176.600 -0.019 0.000 1.010 80 E CA 0.579 56.965 56.400 -0.024 0.000 0.856 80 E CB -0.601 29.085 29.700 -0.022 0.000 0.795 80 E HN 0.412 nan 8.360 nan 0.000 0.504 81 E N 0.616 120.818 120.200 0.003 0.000 2.478 81 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 81 E C 0.301 176.915 176.600 0.023 0.000 1.046 81 E CA 0.001 56.411 56.400 0.018 0.000 0.870 81 E CB -0.244 29.486 29.700 0.050 0.000 0.818 81 E HN 0.224 nan 8.360 nan 0.000 0.527 82 N N 1.913 120.620 118.700 0.011 0.000 3.245 82 N HA 0.028 4.768 4.740 -0.000 0.000 0.296 82 N C 1.200 176.686 175.510 -0.041 0.000 1.254 82 N CA -0.230 52.834 53.050 0.022 0.000 1.190 82 N CB 0.040 38.532 38.487 0.008 0.000 1.460 82 N HN 0.225 nan 8.380 nan 0.000 0.538 83 I N -1.442 119.052 120.570 -0.126 0.000 3.176 83 I HA -0.080 4.090 4.170 -0.000 0.000 0.275 83 I C 0.088 175.957 176.117 -0.412 0.000 1.298 83 I CA 0.564 61.692 61.300 -0.287 0.000 1.445 83 I CB -0.261 37.506 38.000 -0.389 0.000 1.075 83 I HN 0.284 nan 8.210 nan 0.000 0.482 84 Y N 1.576 121.829 120.300 -0.079 0.000 2.457 84 Y HA 0.285 4.835 4.550 -0.000 0.000 0.263 84 Y C 0.827 176.649 175.900 -0.131 0.000 1.164 84 Y CA -0.534 57.497 58.100 -0.114 0.000 1.274 84 Y CB -0.102 38.258 38.460 -0.168 0.000 1.097 84 Y HN 0.103 nan 8.280 nan 0.000 0.523 85 K N 0.665 121.051 120.400 -0.022 0.000 3.077 85 K HA -0.218 4.102 4.320 -0.000 0.000 0.264 85 K C -0.646 175.911 176.600 -0.072 0.000 1.008 85 K CA 0.294 56.553 56.287 -0.047 0.000 0.740 85 K CB -1.769 30.701 32.500 -0.049 0.000 1.273 85 K HN 0.363 nan 8.250 nan 0.000 0.477 86 I N 0.777 121.283 120.570 -0.108 0.000 2.556 86 I HA 0.020 4.190 4.170 -0.000 0.000 0.284 86 I C 0.331 176.330 176.117 -0.197 0.000 1.114 86 I CA 0.074 61.240 61.300 -0.224 0.000 1.418 86 I CB 0.653 38.403 38.000 -0.417 0.000 1.394 86 I HN 0.107 nan 8.210 nan 0.000 0.552 87 D N 6.203 126.482 120.400 -0.201 0.000 2.575 87 D HA 0.354 4.994 4.640 -0.000 0.000 0.250 87 D C -1.058 175.188 176.300 -0.090 0.000 1.279 87 D CA -0.373 53.568 54.000 -0.097 0.000 0.925 87 D CB 0.801 41.579 40.800 -0.036 0.000 1.261 87 D HN 0.078 nan 8.370 nan 0.000 0.567 88 F N 2.844 122.845 119.950 0.085 0.000 2.472 88 F HA 0.157 4.684 4.527 -0.000 0.000 0.364 88 F C 1.727 177.611 175.800 0.140 0.000 1.090 88 F CA -0.370 57.727 58.000 0.162 0.000 1.188 88 F CB 1.168 40.235 39.000 0.112 0.000 1.105 88 F HN 0.301 nan 8.300 nan 0.000 0.536 89 V N 0.926 121.009 119.914 0.283 0.000 3.643 89 V HA 0.398 4.518 4.120 -0.000 0.000 0.280 89 V C 0.315 176.536 176.094 0.212 0.000 1.351 89 V CA -0.067 62.348 62.300 0.193 0.000 1.073 89 V CB -0.072 31.816 31.823 0.109 0.000 0.863 89 V HN 0.756 nan 8.190 nan 0.000 0.436 90 R N -0.061 120.620 120.500 0.302 0.000 2.535 90 R HA 0.537 4.877 4.340 -0.000 0.000 0.274 90 R C -2.608 173.956 176.300 0.440 0.000 1.090 90 R CA -0.579 55.693 56.100 0.288 0.000 0.930 90 R CB 2.458 32.876 30.300 0.196 0.000 1.223 90 R HN 0.222 nan 8.270 nan 0.000 0.441 91 F N 4.090 124.164 119.950 0.207 0.000 2.573 91 F HA 0.477 5.004 4.527 0.000 0.000 0.316 91 F C -1.633 174.295 175.800 0.212 0.000 1.148 91 F CA -0.645 57.505 58.000 0.249 0.000 0.940 91 F CB 1.524 40.709 39.000 0.310 0.000 1.214 91 F HN 0.476 nan 8.300 nan 0.000 0.448 92 K N 8.799 129.009 120.400 -0.317 0.000 2.601 92 K HA 0.573 4.893 4.320 -0.000 0.000 0.249 92 K C -1.772 174.615 176.600 -0.355 0.000 0.966 92 K CA -0.619 55.498 56.287 -0.284 0.000 0.827 92 K CB 1.329 33.770 32.500 -0.098 0.000 1.178 92 K HN 0.720 nan 8.250 nan 0.000 0.437 93 I N 1.629 122.015 120.570 -0.307 0.000 2.412 93 I HA 0.613 4.783 4.170 -0.000 0.000 0.296 93 I C -0.532 175.531 176.117 -0.089 0.000 0.987 93 I CA -1.064 60.114 61.300 -0.203 0.000 1.180 93 I CB 1.523 39.419 38.000 -0.174 0.000 1.340 93 I HN 0.634 nan 8.210 nan 0.000 0.455 94 R N 2.094 122.535 120.500 -0.099 0.000 2.795 94 R HA 0.558 4.898 4.340 -0.000 0.000 0.275 94 R C -1.084 175.137 176.300 -0.131 0.000 0.981 94 R CA -0.830 55.217 56.100 -0.088 0.000 0.917 94 R CB 1.662 31.921 30.300 -0.068 0.000 1.202 94 R HN 0.636 nan 8.270 nan 0.000 0.469 98 S N -1.157 114.501 115.700 -0.070 0.000 2.653 98 S HA 0.436 4.906 4.470 -0.000 0.000 0.259 98 S C 1.679 176.251 174.600 -0.046 0.000 1.076 98 S CA 1.166 59.335 58.200 -0.052 0.000 1.051 98 S CB 1.788 64.957 63.200 -0.051 0.000 0.994 98 S HN 0.291 nan 8.310 nan 0.000 0.552 99 G N 1.300 110.067 108.800 -0.056 0.000 2.241 99 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 99 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 99 G C 0.224 175.098 174.900 -0.042 0.000 0.998 99 G CA 0.153 45.225 45.100 -0.047 0.000 0.621 99 G HN 0.751 nan 8.290 nan 0.000 0.519 100 T N 1.622 116.152 114.554 -0.041 0.000 2.908 100 T HA 0.376 4.726 4.350 -0.000 0.000 0.301 100 T C 0.759 175.442 174.700 -0.027 0.000 1.019 100 T CA 0.219 62.303 62.100 -0.027 0.000 1.152 100 T CB 2.019 70.875 68.868 -0.020 0.000 0.966 100 T HN 0.534 nan 8.240 nan 0.000 0.540 101 V N 5.764 125.671 119.914 -0.012 0.000 2.439 101 V HA 0.085 4.205 4.120 -0.000 0.000 0.271 101 V C 1.300 177.416 176.094 0.036 0.000 1.040 101 V CA 0.084 62.382 62.300 -0.004 0.000 1.002 101 V CB 0.417 32.235 31.823 -0.009 0.000 1.000 101 V HN 0.800 nan 8.190 nan 0.000 0.477 102 L N 5.259 126.518 121.223 0.059 0.000 2.375 102 L HA 0.344 4.684 4.340 -0.000 0.000 0.215 102 L C 0.303 177.368 176.870 0.325 0.000 1.108 102 L CA 0.884 55.810 54.840 0.145 0.000 0.830 102 L CB 0.004 42.119 42.059 0.093 0.000 0.959 102 L HN 0.594 nan 8.230 nan 0.000 0.457 103 F N -0.341 119.650 119.950 0.069 0.000 2.746 103 F HA 0.469 4.996 4.527 0.000 0.000 0.311 103 F C -1.485 174.333 175.800 0.029 0.000 1.135 103 F CA -0.836 57.238 58.000 0.124 0.000 0.954 103 F CB 1.283 40.445 39.000 0.270 0.000 1.276 103 F HN -0.148 nan 8.300 nan 0.000 0.440 104 E N 5.597 125.312 120.200 -0.810 0.000 2.381 104 E HA 0.585 4.935 4.350 -0.000 0.000 0.286 104 E C -2.212 174.040 176.600 -0.580 0.000 0.960 104 E CA -0.711 55.370 56.400 -0.531 0.000 0.793 104 E CB 2.424 31.994 29.700 -0.217 0.000 1.225 104 E HN 0.805 nan 8.360 nan 0.000 0.420 105 I N 2.863 123.274 120.570 -0.265 0.000 2.692 105 I HA 0.523 4.693 4.170 -0.000 0.000 0.293 105 I C -1.818 174.326 176.117 0.044 0.000 1.200 105 I CA -0.361 60.876 61.300 -0.106 0.000 1.036 105 I CB 1.499 39.491 38.000 -0.013 0.000 1.258 105 I HN 0.496 nan 8.210 nan 0.000 0.421 106 K N 5.758 126.178 120.400 0.033 0.000 2.400 106 K HA 0.728 5.048 4.320 -0.000 0.000 0.246 106 K C -1.674 174.962 176.600 0.060 0.000 0.995 106 K CA -1.037 55.289 56.287 0.064 0.000 0.840 106 K CB 2.514 35.037 32.500 0.038 0.000 1.293 106 K HN 0.574 nan 8.250 nan 0.000 0.445 107 K N -0.258 120.183 120.400 0.068 0.000 2.578 107 K HA 0.409 4.729 4.320 -0.000 0.000 0.269 107 K C -3.095 173.533 176.600 0.046 0.000 0.941 107 K CA -1.424 54.895 56.287 0.053 0.000 0.847 107 K CB 0.970 33.507 32.500 0.062 0.000 1.397 107 K HN 0.172 nan 8.250 nan 0.000 0.422 127 R N -1.160 119.329 120.500 -0.019 0.000 2.276 127 R HA 0.192 4.532 4.340 -0.000 0.000 0.203 127 R C -0.067 176.353 176.300 0.199 0.000 1.017 127 R CA 0.688 56.787 56.100 -0.003 0.000 1.010 127 R CB 0.139 30.262 30.300 -0.295 0.000 0.900 127 R HN 0.252 nan 8.270 nan 0.000 0.469 128 F N 0.289 120.235 119.950 -0.007 0.000 2.561 128 F HA 0.413 4.940 4.527 0.000 0.000 0.313 128 F C -1.256 174.470 175.800 -0.124 0.000 1.126 128 F CA -1.171 56.812 58.000 -0.028 0.000 0.918 128 F CB 1.742 40.741 39.000 -0.002 0.000 1.199 128 F HN -0.414 nan 8.300 nan 0.000 0.444 129 V N 5.866 125.076 119.914 -1.173 0.000 2.638 129 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 129 V C -0.889 174.304 176.094 -1.502 0.000 1.052 129 V CA -0.921 60.724 62.300 -1.091 0.000 0.885 129 V CB 2.034 33.340 31.823 -0.862 0.000 0.999 129 V HN 0.749 nan 8.190 nan 0.000 0.424 130 R N 3.085 122.933 120.500 -1.087 0.000 2.265 130 R HA 0.560 4.900 4.340 -0.000 0.000 0.328 130 R C -1.734 174.097 176.300 -0.781 0.000 0.969 130 R CA -0.408 55.237 56.100 -0.758 0.000 0.832 130 R CB 0.843 30.955 30.300 -0.312 0.000 1.139 130 R HN 0.653 nan 8.270 nan 0.000 0.457 131 Y N 2.272 122.155 120.300 -0.695 0.000 2.323 131 Y HA 0.255 4.805 4.550 -0.000 0.000 0.331 131 Y C 0.061 175.466 175.900 -0.825 0.000 1.092 131 Y CA -0.465 57.077 58.100 -0.930 0.000 1.150 131 Y CB 1.863 39.455 38.460 -1.446 0.000 1.200 131 Y HN 0.338 nan 8.280 nan 0.000 0.472 132 Q N 4.383 123.832 119.800 -0.585 0.000 2.456 132 Q HA 0.338 4.678 4.340 -0.000 0.000 0.252 132 Q C -1.327 174.487 176.000 -0.310 0.000 1.042 132 Q CA -0.297 55.291 55.803 -0.357 0.000 0.766 132 Q CB 1.074 29.740 28.738 -0.120 0.000 1.196 132 Q HN 0.540 nan 8.270 nan 0.000 0.504 133 F N 0.430 120.271 119.950 -0.182 0.000 2.561 133 F HA 0.560 5.087 4.527 -0.000 0.000 0.384 133 F C 1.264 177.077 175.800 0.023 0.000 1.131 133 F CA -0.880 57.058 58.000 -0.104 0.000 1.133 133 F CB 0.393 39.196 39.000 -0.328 0.000 1.506 133 F HN 0.249 nan 8.300 nan 0.000 0.499 134 T N -3.108 111.684 114.554 0.396 0.000 2.926 134 T HA 0.451 4.801 4.350 -0.000 0.000 0.289 134 T C -2.484 172.410 174.700 0.324 0.000 1.054 134 T CA -2.106 60.161 62.100 0.279 0.000 1.015 134 T CB 1.958 70.951 68.868 0.208 0.000 1.167 134 T HN 0.114 nan 8.240 nan 0.000 0.526 135 P HA 0.057 nan 4.420 nan 0.000 0.221 135 P C 1.413 178.778 177.300 0.107 0.000 1.145 135 P CA 1.053 64.234 63.100 0.136 0.000 0.795 135 P CB -0.229 31.514 31.700 0.072 0.000 0.775 136 A N -1.331 121.567 122.820 0.131 0.000 1.969 136 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 136 A C 1.972 179.612 177.584 0.094 0.000 1.169 136 A CA 0.918 53.006 52.037 0.085 0.000 0.635 136 A CB -1.766 17.279 19.000 0.075 0.000 0.810 136 A HN 0.131 nan 8.150 nan 0.000 0.445 137 F N 0.705 120.670 119.950 0.025 0.000 2.161 137 F HA -0.133 4.394 4.527 -0.000 0.000 0.300 137 F C 1.707 177.474 175.800 -0.055 0.000 1.089 137 F CA 1.490 59.477 58.000 -0.021 0.000 1.282 137 F CB -0.136 38.860 39.000 -0.006 0.000 1.010 137 F HN 0.140 nan 8.300 nan 0.000 0.485 138 L N -0.226 121.055 121.223 0.097 0.000 2.549 138 L HA -0.076 4.264 4.340 -0.000 0.000 0.229 138 L C 1.518 178.333 176.870 -0.091 0.000 1.158 138 L CA 0.739 55.499 54.840 -0.134 0.000 0.842 138 L CB -0.442 41.434 42.059 -0.306 0.000 0.952 138 L HN 0.046 nan 8.230 nan 0.000 0.452 139 R N -0.329 120.143 120.500 -0.046 0.000 2.546 139 R HA 0.302 4.642 4.340 -0.000 0.000 0.320 139 R C -0.062 176.218 176.300 -0.034 0.000 1.021 139 R CA -0.221 55.858 56.100 -0.036 0.000 1.088 139 R CB 0.443 30.723 30.300 -0.035 0.000 1.278 139 R HN 0.239 nan 8.270 nan 0.000 0.557 140 L N 0.809 122.015 121.223 -0.028 0.000 2.395 140 L HA 0.256 4.596 4.340 -0.000 0.000 0.269 140 L C 1.770 178.627 176.870 -0.023 0.000 1.133 140 L CA 0.004 54.786 54.840 -0.096 0.000 0.812 140 L CB 0.992 42.899 42.059 -0.254 0.000 1.125 140 L HN 0.072 nan 8.230 nan 0.000 0.452 141 R N 1.347 121.747 120.500 -0.167 0.000 2.103 141 R HA 0.145 4.485 4.340 -0.000 0.000 0.212 141 R C 0.266 176.363 176.300 -0.339 0.000 1.107 141 R CA 0.337 56.348 56.100 -0.148 0.000 1.025 141 R CB 0.552 30.790 30.300 -0.103 0.000 0.929 141 R HN 0.732 nan 8.270 nan 0.000 0.456 142 Q N 1.013 120.556 119.800 -0.429 0.000 2.284 142 Q HA 0.380 4.720 4.340 -0.000 0.000 0.269 142 Q C -1.676 174.037 176.000 -0.479 0.000 1.026 142 Q CA -0.795 54.734 55.803 -0.456 0.000 0.831 142 Q CB 2.493 31.098 28.738 -0.222 0.000 1.322 142 Q HN 0.133 nan 8.270 nan 0.000 0.419 143 V N -0.132 119.469 119.914 -0.522 0.000 2.914 143 V HA 1.020 5.140 4.120 -0.000 0.000 0.314 143 V C -0.285 175.729 176.094 -0.133 0.000 1.084 143 V CA -0.364 61.723 62.300 -0.355 0.000 0.963 143 V CB 1.821 33.375 31.823 -0.447 0.000 1.025 143 V HN 0.759 nan 8.190 nan 0.000 0.432 144 G N 1.545 110.289 108.800 -0.093 0.000 2.478 144 G HA2 0.765 4.725 3.960 -0.000 0.000 0.317 144 G HA3 0.765 4.725 3.960 -0.000 0.000 0.317 144 G C -0.493 174.402 174.900 -0.009 0.000 1.259 144 G CA -0.305 44.780 45.100 -0.025 0.000 0.933 144 G HN 1.582 nan 8.290 nan 0.000 0.478 145 A N 2.444 125.312 122.820 0.079 0.000 2.273 145 A HA 0.742 5.062 4.320 -0.000 0.000 0.315 145 A C 0.289 177.909 177.584 0.060 0.000 1.256 145 A CA -0.488 51.600 52.037 0.084 0.000 0.851 145 A CB 0.922 20.183 19.000 0.435 0.000 1.172 145 A HN 0.550 nan 8.150 nan 0.000 0.508 146 T N 2.051 116.617 114.554 0.021 0.000 2.771 146 T HA 0.454 4.804 4.350 -0.000 0.000 0.291 146 T C -0.478 174.358 174.700 0.227 0.000 0.954 146 T CA -0.124 62.017 62.100 0.068 0.000 1.045 146 T CB 1.053 69.944 68.868 0.039 0.000 0.917 146 T HN 0.599 nan 8.240 nan 0.000 0.484 147 V N 3.860 123.951 119.914 0.295 0.000 2.588 147 V HA 0.492 4.612 4.120 -0.000 0.000 0.304 147 V C -0.816 175.605 176.094 0.545 0.000 1.042 147 V CA -0.686 61.932 62.300 0.529 0.000 0.877 147 V CB 1.968 34.193 31.823 0.669 0.000 0.996 147 V HN 0.904 nan 8.190 nan 0.000 0.425 148 E N 5.585 126.096 120.200 0.518 0.000 2.199 148 E HA 0.712 5.062 4.350 -0.000 0.000 0.269 148 E C -1.602 175.247 176.600 0.415 0.000 0.899 148 E CA -0.434 56.180 56.400 0.356 0.000 0.772 148 E CB 2.313 32.121 29.700 0.181 0.000 1.155 148 E HN 0.583 nan 8.360 nan 0.000 0.408 149 F N -1.240 118.705 119.950 -0.008 0.000 2.654 149 F HA 0.560 5.087 4.527 0.000 0.000 0.308 149 F C -0.629 175.053 175.800 -0.195 0.000 1.108 149 F CA -1.125 56.744 58.000 -0.218 0.000 0.957 149 F CB 0.839 39.438 39.000 -0.667 0.000 1.309 149 F HN 0.248 nan 8.300 nan 0.000 0.446 150 T N -0.104 114.372 114.554 -0.130 0.000 2.945 150 T HA 0.863 5.213 4.350 -0.000 0.000 0.286 150 T C -0.913 173.710 174.700 -0.127 0.000 1.025 150 T CA -0.703 61.293 62.100 -0.172 0.000 1.039 150 T CB 1.711 70.517 68.868 -0.102 0.000 1.068 150 T HN 0.785 nan 8.240 nan 0.000 0.497 151 V N 0.873 120.700 119.914 -0.144 0.000 2.914 151 V HA 0.791 4.911 4.120 -0.000 0.000 0.314 151 V C 1.116 177.161 176.094 -0.082 0.000 1.084 151 V CA -0.859 61.371 62.300 -0.116 0.000 0.963 151 V CB 1.688 33.423 31.823 -0.146 0.000 1.025 151 V HN 1.267 nan 8.190 nan 0.000 0.432 152 G N 0.264 109.033 108.800 -0.051 0.000 2.516 152 G HA2 0.219 4.179 3.960 -0.000 0.000 0.276 152 G HA3 0.219 4.179 3.960 -0.000 0.000 0.276 152 G C 0.247 175.133 174.900 -0.024 0.000 1.390 152 G CA -0.077 45.002 45.100 -0.035 0.000 1.050 152 G HN 0.723 nan 8.290 nan 0.000 0.519 153 D N -0.403 119.987 120.400 -0.016 0.000 2.317 153 D HA 0.009 4.649 4.640 -0.000 0.000 0.211 153 D C 0.801 177.111 176.300 0.016 0.000 0.966 153 D CA 0.692 54.688 54.000 -0.005 0.000 0.876 153 D CB 0.210 41.006 40.800 -0.008 0.000 0.927 153 D HN 0.168 nan 8.370 nan 0.000 0.519 154 K N 2.420 122.840 120.400 0.034 0.000 2.350 154 K HA 0.144 4.464 4.320 -0.000 0.000 0.279 154 K C -2.286 174.386 176.600 0.120 0.000 1.027 154 K CA -1.309 55.031 56.287 0.090 0.000 0.969 154 K CB 0.811 33.373 32.500 0.102 0.000 0.954 154 K HN 0.032 nan 8.250 nan 0.000 0.474 155 P HA 0.040 nan 4.420 nan 0.000 0.271 155 P C -0.564 176.737 177.300 0.003 0.000 1.220 155 P CA -0.221 62.909 63.100 0.050 0.000 0.768 155 P CB 0.737 32.485 31.700 0.080 0.000 0.848 156 V N 5.184 125.015 119.914 -0.138 0.000 2.347 156 V HA 0.304 4.424 4.120 -0.000 0.000 0.280 156 V C 0.528 176.524 176.094 -0.164 0.000 1.021 156 V CA -0.396 61.727 62.300 -0.295 0.000 0.847 156 V CB 0.650 32.221 31.823 -0.421 0.000 0.990 156 V HN 0.641 nan 8.190 nan 0.000 0.444 157 N N 3.821 122.466 118.700 -0.092 0.000 2.269 157 N HA 0.341 5.081 4.740 -0.000 0.000 0.304 157 N C -0.181 175.390 175.510 0.102 0.000 1.072 157 N CA -0.583 52.500 53.050 0.054 0.000 0.802 157 N CB 1.093 39.637 38.487 0.094 0.000 1.348 157 N HN 0.667 nan 8.380 nan 0.000 0.484 158 N N 1.123 119.941 118.700 0.197 0.000 2.756 158 N HA -0.215 4.524 4.740 -0.000 0.000 0.248 158 N C -1.519 174.194 175.510 0.340 0.000 1.062 158 N CA 0.336 53.538 53.050 0.253 0.000 0.696 158 N CB -1.234 37.368 38.487 0.191 0.000 0.946 158 N HN 0.394 nan 8.380 nan 0.000 0.548 159 F N 1.639 121.696 119.950 0.178 0.000 2.444 159 F HA 0.469 4.996 4.527 -0.000 0.000 0.360 159 F C 0.854 176.909 175.800 0.424 0.000 1.106 159 F CA -0.472 57.643 58.000 0.192 0.000 1.170 159 F CB 0.349 39.369 39.000 0.033 0.000 1.113 159 F HN 0.188 nan 8.300 nan 0.000 0.521 163 E N 6.869 127.133 120.200 0.108 0.000 2.165 163 E HA 0.588 4.938 4.350 -0.000 0.000 0.266 163 E C -1.093 175.687 176.600 0.300 0.000 0.889 163 E CA -0.742 55.778 56.400 0.201 0.000 0.756 163 E CB 1.303 31.208 29.700 0.342 0.000 1.131 163 E HN 0.440 nan 8.360 nan 0.000 0.411 164 R N 3.248 123.860 120.500 0.186 0.000 2.494 164 R HA 0.404 4.744 4.340 -0.000 0.000 0.305 164 R C -0.588 175.653 176.300 -0.099 0.000 0.959 164 R CA -0.738 55.396 56.100 0.057 0.000 0.864 164 R CB 1.480 31.819 30.300 0.064 0.000 1.159 164 R HN 0.529 nan 8.270 nan 0.000 0.446 165 H N 2.786 121.706 119.070 -0.250 0.000 2.469 165 H HA 0.318 4.874 4.556 -0.000 0.000 0.342 165 H C -0.846 174.262 175.328 -0.366 0.000 1.115 165 H CA -0.457 55.510 56.048 -0.134 0.000 1.204 165 H CB 1.620 31.376 29.762 -0.010 0.000 1.492 165 H HN 0.504 nan 8.280 nan 0.000 0.499 166 Y N 1.201 121.629 120.300 0.213 0.000 2.553 166 Y HA 0.252 4.802 4.550 -0.000 0.000 0.347 166 Y C -0.835 175.212 175.900 0.246 0.000 1.019 166 Y CA -1.098 57.111 58.100 0.181 0.000 1.032 166 Y CB 1.988 40.518 38.460 0.116 0.000 1.284 166 Y HN 0.458 nan 8.280 nan 0.000 0.466 167 F N 3.615 123.704 119.950 0.232 0.000 2.434 167 F HA 0.548 5.075 4.527 -0.000 0.000 0.355 167 F C 0.158 176.036 175.800 0.130 0.000 1.115 167 F CA -1.330 56.769 58.000 0.164 0.000 1.010 167 F CB 0.685 39.749 39.000 0.107 0.000 1.234 167 F HN 0.638 nan 8.300 nan 0.000 0.439 168 R N 5.148 125.364 120.500 -0.474 0.000 3.205 168 R HA -0.273 4.066 4.340 -0.000 0.000 0.249 168 R C 0.086 176.272 176.300 -0.191 0.000 0.937 168 R CA 0.854 56.688 56.100 -0.444 0.000 0.641 168 R CB -1.448 28.396 30.300 -0.760 0.000 1.114 168 R HN 0.915 nan 8.270 nan 0.000 0.451 169 N N -1.240 117.411 118.700 -0.080 0.000 2.909 169 N HA -0.221 4.519 4.740 -0.000 0.000 0.242 169 N C -0.243 175.308 175.510 0.069 0.000 0.975 169 N CA 1.799 54.824 53.050 -0.042 0.000 0.921 169 N CB -0.533 37.912 38.487 -0.071 0.000 1.112 169 N HN 0.769 nan 8.380 nan 0.000 0.581 170 Q N 0.864 120.747 119.800 0.139 0.000 2.348 170 Q HA 0.422 4.762 4.340 -0.000 0.000 0.265 170 Q C -0.682 175.481 176.000 0.272 0.000 0.998 170 Q CA -0.788 55.124 55.803 0.180 0.000 0.831 170 Q CB 1.078 29.904 28.738 0.148 0.000 1.251 170 Q HN 0.250 nan 8.270 nan 0.000 0.456 171 L N 5.125 126.499 121.223 0.252 0.000 2.513 171 L HA 0.026 4.366 4.340 -0.000 0.000 0.272 171 L C -0.081 176.775 176.870 -0.023 0.000 1.187 171 L CA 0.793 55.663 54.840 0.050 0.000 0.895 171 L CB 0.401 42.466 42.059 0.010 0.000 1.147 171 L HN 0.905 nan 8.230 nan 0.000 0.483 172 L N 3.337 124.511 121.223 -0.082 0.000 2.189 172 L HA 0.265 4.605 4.340 -0.000 0.000 0.199 172 L C 0.529 177.315 176.870 -0.141 0.000 1.074 172 L CA 0.363 55.166 54.840 -0.061 0.000 0.783 172 L CB -0.177 41.868 42.059 -0.025 0.000 0.955 172 L HN 0.672 nan 8.230 nan 0.000 0.460 173 K N -1.097 119.176 120.400 -0.213 0.000 2.610 173 K HA 0.318 4.638 4.320 -0.000 0.000 0.278 173 K C -1.452 174.876 176.600 -0.454 0.000 0.964 173 K CA -0.268 55.795 56.287 -0.373 0.000 0.859 173 K CB 2.017 34.228 32.500 -0.481 0.000 1.434 173 K HN -0.158 nan 8.250 nan 0.000 0.410 174 S N 2.866 118.230 115.700 -0.561 0.000 2.502 174 S HA 0.763 5.233 4.470 -0.000 0.000 0.304 174 S C -1.491 172.715 174.600 -0.657 0.000 1.097 174 S CA -0.604 57.351 58.200 -0.407 0.000 1.045 174 S CB 0.276 63.342 63.200 -0.223 0.000 1.019 174 S HN 0.371 nan 8.310 nan 0.000 0.481 175 F N 2.454 122.300 119.950 -0.174 0.000 2.480 175 F HA 0.506 5.033 4.527 0.000 0.000 0.329 175 F C 0.181 175.575 175.800 -0.676 0.000 1.091 175 F CA -0.852 56.849 58.000 -0.499 0.000 0.972 175 F CB 1.650 40.312 39.000 -0.563 0.000 1.150 175 F HN 0.434 nan 8.300 nan 0.000 0.467 176 D N 2.885 122.859 120.400 -0.710 0.000 2.469 176 D HA 0.369 5.009 4.640 -0.000 0.000 0.251 176 D C -1.502 174.392 176.300 -0.678 0.000 1.173 176 D CA -0.270 53.397 54.000 -0.556 0.000 0.882 176 D CB 0.588 41.217 40.800 -0.285 0.000 1.129 176 D HN 0.119 nan 8.370 nan 0.000 0.549 177 F N 2.017 121.758 119.950 -0.348 0.000 2.508 177 F HA 0.423 4.950 4.527 0.000 0.000 0.325 177 F C 0.658 176.172 175.800 -0.478 0.000 1.090 177 F CA -0.680 57.067 58.000 -0.422 0.000 0.945 177 F CB 1.606 40.106 39.000 -0.832 0.000 1.156 177 F HN 0.228 nan 8.300 nan 0.000 0.463 178 H N 2.723 121.817 119.070 0.040 0.000 2.539 178 H HA 0.296 4.852 4.556 -0.000 0.000 0.332 178 H C -0.832 174.556 175.328 0.100 0.000 1.031 178 H CA -0.667 55.435 56.048 0.090 0.000 1.206 178 H CB 1.323 31.150 29.762 0.109 0.000 1.446 178 H HN 0.395 nan 8.280 nan 0.000 0.496 179 F N 0.937 121.022 119.950 0.225 0.000 2.450 179 F HA 0.192 4.719 4.527 -0.000 0.000 0.339 179 F C 1.694 177.683 175.800 0.314 0.000 1.146 179 F CA 0.292 58.465 58.000 0.289 0.000 1.267 179 F CB 0.653 39.845 39.000 0.320 0.000 1.178 179 F HN 0.555 nan 8.300 nan 0.000 0.585 180 G N 1.227 110.313 108.800 0.477 0.000 2.525 180 G HA2 0.086 4.046 3.960 -0.000 0.000 0.276 180 G HA3 0.086 4.046 3.960 -0.000 0.000 0.276 180 G C -0.999 174.144 174.900 0.405 0.000 1.388 180 G CA -0.619 44.706 45.100 0.375 0.000 1.050 180 G HN 0.507 nan 8.290 nan 0.000 0.520 181 F N -0.345 119.735 119.950 0.216 0.000 2.572 181 F HA 0.310 4.837 4.527 -0.000 0.000 0.370 181 F C 0.320 176.232 175.800 0.186 0.000 1.103 181 F CA -0.953 57.154 58.000 0.178 0.000 1.286 181 F CB 0.191 39.260 39.000 0.115 0.000 1.105 181 F HN 0.215 nan 8.300 nan 0.000 0.583 182 C N 8.471 127.344 119.300 -0.712 0.000 2.264 182 C HA 0.464 4.924 4.460 -0.000 0.000 0.324 182 C C 0.296 174.799 174.990 -0.812 0.000 1.267 182 C CA -1.208 57.510 59.018 -0.501 0.000 1.618 182 C CB -0.719 26.898 27.740 -0.204 0.000 2.278 182 C HN 0.600 nan 8.230 nan 0.000 0.499 183 I N 5.904 126.221 120.570 -0.423 0.000 2.517 183 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 183 I C -1.901 174.114 176.117 -0.171 0.000 1.106 183 I CA -1.166 60.017 61.300 -0.195 0.000 1.402 183 I CB 0.402 38.391 38.000 -0.019 0.000 1.399 183 I HN 0.336 nan 8.210 nan 0.000 0.535 184 P HA 0.008 nan 4.420 nan 0.000 0.269 184 P C 0.169 177.433 177.300 -0.061 0.000 1.217 184 P CA 0.074 63.128 63.100 -0.076 0.000 0.783 184 P CB 0.440 32.128 31.700 -0.020 0.000 0.898 185 S N -1.123 114.541 115.700 -0.060 0.000 3.521 185 S HA -0.125 4.345 4.470 -0.000 0.000 0.362 185 S C 0.319 174.880 174.600 -0.065 0.000 1.044 185 S CA 1.296 59.464 58.200 -0.053 0.000 1.091 185 S CB -2.010 61.172 63.200 -0.030 0.000 0.908 185 S HN 0.881 nan 8.310 nan 0.000 0.473 186 S N -0.952 114.688 115.700 -0.100 0.000 2.672 186 S HA 0.636 5.106 4.470 -0.000 0.000 0.271 186 S C -1.190 173.305 174.600 -0.176 0.000 1.171 186 S CA -1.101 57.034 58.200 -0.109 0.000 0.817 186 S CB 1.607 64.757 63.200 -0.083 0.000 1.150 186 S HN 0.238 nan 8.310 nan 0.000 0.478 187 K N 1.210 121.510 120.400 -0.167 0.000 2.297 187 K HA 0.306 4.626 4.320 -0.000 0.000 0.286 187 K C -0.925 175.486 176.600 -0.315 0.000 1.053 187 K CA -0.234 55.915 56.287 -0.230 0.000 0.940 187 K CB 0.133 32.551 32.500 -0.136 0.000 1.019 187 K HN 0.649 nan 8.250 nan 0.000 0.475 188 N N 2.000 120.337 118.700 -0.606 0.000 2.335 188 N HA 0.369 5.109 4.740 -0.000 0.000 0.304 188 N C -1.095 174.105 175.510 -0.516 0.000 1.135 188 N CA -0.445 52.204 53.050 -0.668 0.000 0.817 188 N CB 2.194 40.012 38.487 -1.116 0.000 1.294 188 N HN 0.471 nan 8.380 nan 0.000 0.497 189 T N -0.042 114.437 114.554 -0.125 0.000 2.893 189 T HA 0.501 4.851 4.350 -0.000 0.000 0.291 189 T C -0.843 174.016 174.700 0.265 0.000 1.028 189 T CA -0.418 61.747 62.100 0.109 0.000 0.995 189 T CB 1.740 70.649 68.868 0.068 0.000 1.051 189 T HN 0.575 nan 8.240 nan 0.000 0.470 190 C N 1.839 121.321 119.300 0.303 0.000 3.086 190 C HA 0.708 5.168 4.460 -0.000 0.000 0.311 190 C C -1.526 173.407 174.990 -0.095 0.000 1.260 190 C CA -0.496 58.620 59.018 0.163 0.000 1.426 190 C CB 1.434 29.363 27.740 0.316 0.000 1.826 190 C HN 1.073 nan 8.230 nan 0.000 0.474 191 E N 2.333 122.410 120.200 -0.205 0.000 2.218 191 E HA 0.485 4.835 4.350 -0.000 0.000 0.263 191 E C -1.302 175.092 176.600 -0.343 0.000 0.879 191 E CA -0.315 55.947 56.400 -0.230 0.000 0.762 191 E CB 0.870 30.518 29.700 -0.087 0.000 1.166 191 E HN 0.853 nan 8.360 nan 0.000 0.415 192 H N 3.684 122.567 119.070 -0.312 0.000 2.457 192 H HA 0.364 4.920 4.556 0.000 0.000 0.335 192 H C -0.263 174.784 175.328 -0.469 0.000 1.115 192 H CA -1.073 54.525 56.048 -0.749 0.000 1.219 192 H CB 1.384 30.337 29.762 -1.348 0.000 1.471 192 H HN 0.315 nan 8.280 nan 0.000 0.491 193 I N 3.968 124.370 120.570 -0.279 0.000 2.339 193 I HA 0.099 4.269 4.170 -0.000 0.000 0.290 193 I C -0.646 175.445 176.117 -0.043 0.000 0.994 193 I CA -0.490 60.761 61.300 -0.082 0.000 1.191 193 I CB 0.340 38.327 38.000 -0.021 0.000 1.343 193 I HN 0.606 nan 8.210 nan 0.000 0.458 194 Y N 3.918 124.157 120.300 -0.101 0.000 2.353 194 Y HA 0.275 4.825 4.550 -0.000 0.000 0.340 194 Y C 0.347 176.146 175.900 -0.169 0.000 0.972 194 Y CA -0.595 57.415 58.100 -0.149 0.000 1.157 194 Y CB 1.064 39.294 38.460 -0.385 0.000 1.157 194 Y HN 0.427 nan 8.280 nan 0.000 0.495 195 D N 4.496 125.049 120.400 0.255 0.000 2.396 195 D HA 0.153 4.793 4.640 -0.000 0.000 0.225 195 D C -0.465 176.064 176.300 0.382 0.000 1.121 195 D CA -0.179 53.912 54.000 0.152 0.000 0.853 195 D CB 0.634 41.512 40.800 0.130 0.000 1.043 195 D HN 0.214 nan 8.370 nan 0.000 0.500 196 F N 3.584 123.618 119.950 0.140 0.000 2.518 196 F HA 0.181 4.708 4.527 0.000 0.000 0.359 196 F C -1.181 174.640 175.800 0.035 0.000 1.118 196 F CA -2.507 55.555 58.000 0.104 0.000 1.287 196 F CB -0.432 38.559 39.000 -0.016 0.000 1.132 196 F HN 0.132 nan 8.300 nan 0.000 0.587 197 P HA 0.147 nan 4.420 nan 0.000 0.275 197 P C -2.648 174.669 177.300 0.027 0.000 1.228 197 P CA -1.343 61.785 63.100 0.046 0.000 0.786 197 P CB 0.251 31.932 31.700 -0.032 0.000 0.927 198 P HA 0.193 nan 4.420 nan 0.000 0.275 198 P C -0.480 176.802 177.300 -0.030 0.000 1.276 198 P CA 0.186 63.282 63.100 -0.006 0.000 0.782 198 P CB 0.436 32.132 31.700 -0.007 0.000 0.851 199 L N 2.793 123.987 121.223 -0.049 0.000 2.292 199 L HA 0.268 4.608 4.340 -0.000 0.000 0.284 199 L C 1.391 178.223 176.870 -0.063 0.000 1.065 199 L CA -0.649 54.146 54.840 -0.074 0.000 0.806 199 L CB 0.954 42.938 42.059 -0.125 0.000 1.175 199 L HN 0.393 nan 8.230 nan 0.000 0.431 200 S N 1.182 116.850 115.700 -0.053 0.000 2.584 200 S HA 0.092 4.562 4.470 -0.000 0.000 0.270 200 S C 0.884 175.451 174.600 -0.055 0.000 1.346 200 S CA -0.629 57.546 58.200 -0.041 0.000 1.018 200 S CB 1.112 64.297 63.200 -0.026 0.000 0.899 200 S HN 0.613 nan 8.310 nan 0.000 0.542 201 E N 1.293 121.467 120.200 -0.042 0.000 2.110 201 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 201 E C 1.880 178.453 176.600 -0.046 0.000 0.988 201 E CA 1.273 57.646 56.400 -0.046 0.000 0.804 201 E CB -0.319 29.363 29.700 -0.031 0.000 0.745 201 E HN 0.830 nan 8.360 nan 0.000 0.458 202 E N 0.345 120.526 120.200 -0.030 0.000 2.077 202 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 202 E C 2.097 178.677 176.600 -0.034 0.000 0.989 202 E CA 0.614 57.004 56.400 -0.017 0.000 0.800 202 E CB -0.075 29.627 29.700 0.004 0.000 0.746 202 E HN 0.038 nan 8.360 nan 0.000 0.452 203 L N 1.015 122.203 121.223 -0.059 0.000 2.056 203 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 203 L C 2.004 178.731 176.870 -0.238 0.000 1.078 203 L CA 1.397 56.164 54.840 -0.120 0.000 0.749 203 L CB -0.245 41.752 42.059 -0.103 0.000 0.901 203 L HN 0.117 nan 8.230 nan 0.000 0.433 204 I N -1.117 119.337 120.570 -0.194 0.000 2.286 204 I HA -0.308 3.861 4.170 -0.000 0.000 0.248 204 I C 2.307 178.311 176.117 -0.188 0.000 1.115 204 I CA 1.326 62.489 61.300 -0.227 0.000 1.392 204 I CB -0.331 37.570 38.000 -0.165 0.000 1.065 204 I HN 0.234 nan 8.210 nan 0.000 0.418 205 S N -0.156 115.474 115.700 -0.118 0.000 2.356 205 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 205 S C 1.032 175.594 174.600 -0.064 0.000 1.032 205 S CA 0.780 58.937 58.200 -0.072 0.000 1.005 205 S CB -0.250 62.929 63.200 -0.034 0.000 0.867 205 S HN 0.340 nan 8.310 nan 0.000 0.449 209 R N 1.374 121.817 120.500 -0.094 0.000 2.280 209 R HA 0.047 4.387 4.340 -0.000 0.000 0.207 209 R C -0.016 176.019 176.300 -0.441 0.000 1.043 209 R CA 0.865 56.807 56.100 -0.265 0.000 1.006 209 R CB -0.050 30.035 30.300 -0.359 0.000 0.885 209 R HN 0.361 nan 8.270 nan 0.000 0.467 210 H N 0.536 119.691 119.070 0.141 0.000 2.448 210 H HA 0.228 4.784 4.556 -0.000 0.000 0.237 210 H C -2.356 173.073 175.328 0.168 0.000 1.391 210 H CA -2.392 53.771 56.048 0.191 0.000 1.477 210 H CB 0.879 30.838 29.762 0.327 0.000 1.520 210 H HN 0.041 nan 8.280 nan 0.000 0.502 211 P HA -0.096 nan 4.420 nan 0.000 0.266 211 P C -0.245 176.966 177.300 -0.148 0.000 1.195 211 P CA 0.215 63.178 63.100 -0.229 0.000 0.768 211 P CB 0.937 32.337 31.700 -0.501 0.000 0.838 212 Y N -0.878 119.511 120.300 0.148 0.000 4.929 212 Y HA -0.212 4.338 4.550 -0.000 0.000 0.253 212 Y C 1.423 177.431 175.900 0.179 0.000 0.946 212 Y CA 1.231 59.412 58.100 0.134 0.000 1.905 212 Y CB -2.787 35.721 38.460 0.081 0.000 1.400 212 Y HN 0.468 nan 8.280 nan 0.000 0.531 213 E N -0.459 119.939 120.200 0.330 0.000 2.479 213 E HA 0.097 4.447 4.350 -0.000 0.000 0.193 213 E C 0.261 177.060 176.600 0.333 0.000 1.049 213 E CA 0.572 57.118 56.400 0.243 0.000 0.870 213 E CB 0.306 30.085 29.700 0.132 0.000 0.944 213 E HN 0.248 nan 8.360 nan 0.000 0.492 214 T N 1.919 116.776 114.554 0.505 0.000 2.744 214 T HA 0.287 4.637 4.350 -0.000 0.000 0.291 214 T C -0.278 174.738 174.700 0.527 0.000 0.957 214 T CA -0.219 62.221 62.100 0.567 0.000 1.002 214 T CB 1.134 70.358 68.868 0.594 0.000 0.919 214 T HN -0.005 nan 8.240 nan 0.000 0.468 215 Q N 1.405 121.478 119.800 0.455 0.000 2.456 215 Q HA 0.730 5.070 4.340 -0.000 0.000 0.283 215 Q C -0.865 175.363 176.000 0.380 0.000 1.084 215 Q CA -1.113 54.944 55.803 0.423 0.000 0.801 215 Q CB 2.433 31.336 28.738 0.276 0.000 1.434 215 Q HN 0.733 nan 8.270 nan 0.000 0.419 216 S N -0.146 115.722 115.700 0.280 0.000 2.595 216 S HA 0.619 5.089 4.470 -0.000 0.000 0.281 216 S C -1.420 173.216 174.600 0.060 0.000 1.117 216 S CA -0.895 57.341 58.200 0.059 0.000 0.873 216 S CB 2.068 65.049 63.200 -0.365 0.000 1.108 216 S HN 0.458 nan 8.310 nan 0.000 0.477 217 D N 1.225 121.630 120.400 0.009 0.000 2.502 217 D HA 0.546 5.186 4.640 -0.000 0.000 0.249 217 D C -1.097 174.975 176.300 -0.380 0.000 1.092 217 D CA -0.266 53.629 54.000 -0.174 0.000 0.839 217 D CB 2.154 42.782 40.800 -0.287 0.000 1.264 217 D HN 0.485 nan 8.370 nan 0.000 0.511 218 S N 2.043 117.542 115.700 -0.335 0.000 2.594 218 S HA 0.429 4.899 4.470 -0.000 0.000 0.322 218 S C -0.511 173.848 174.600 -0.401 0.000 1.085 218 S CA -0.622 57.402 58.200 -0.294 0.000 1.116 218 S CB 0.187 63.345 63.200 -0.071 0.000 0.979 218 S HN 0.202 nan 8.310 nan 0.000 0.465 219 F N 2.694 122.550 119.950 -0.156 0.000 2.415 219 F HA 0.479 5.006 4.527 -0.000 0.000 0.348 219 F C -0.254 175.335 175.800 -0.351 0.000 1.119 219 F CA -0.831 57.040 58.000 -0.215 0.000 1.069 219 F CB 0.760 39.682 39.000 -0.130 0.000 1.124 219 F HN 0.439 nan 8.300 nan 0.000 0.472 220 Y N 2.957 123.222 120.300 -0.059 0.000 2.352 220 Y HA 0.578 5.128 4.550 -0.000 0.000 0.339 220 Y C -0.761 175.049 175.900 -0.149 0.000 0.992 220 Y CA -1.123 57.010 58.100 0.054 0.000 1.100 220 Y CB 1.198 39.806 38.460 0.247 0.000 1.192 220 Y HN 0.370 nan 8.280 nan 0.000 0.458 221 F N 1.470 121.642 119.950 0.370 0.000 2.546 221 F HA 0.748 5.275 4.527 -0.000 0.000 0.320 221 F C -0.722 175.278 175.800 0.333 0.000 1.076 221 F CA -1.296 56.879 58.000 0.292 0.000 0.928 221 F CB 1.791 40.892 39.000 0.168 0.000 1.189 221 F HN 0.025 nan 8.300 nan 0.000 0.465 222 V N 1.745 121.895 119.914 0.393 0.000 2.525 222 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 222 V C -0.843 175.350 176.094 0.165 0.000 1.034 222 V CA -1.103 61.294 62.300 0.161 0.000 0.863 222 V CB 1.532 33.189 31.823 -0.277 0.000 0.999 222 V HN 0.827 nan 8.190 nan 0.000 0.423 223 D N 3.534 124.022 120.400 0.146 0.000 2.708 223 D HA -0.171 4.469 4.640 -0.000 0.000 0.236 223 D C 0.506 176.904 176.300 0.163 0.000 1.146 223 D CA 1.359 55.444 54.000 0.140 0.000 0.662 223 D CB -0.576 40.300 40.800 0.127 0.000 1.059 223 D HN 0.933 nan 8.370 nan 0.000 0.428 224 D N -1.331 119.178 120.400 0.182 0.000 3.012 224 D HA -0.232 4.408 4.640 -0.000 0.000 0.222 224 D C 0.296 176.758 176.300 0.269 0.000 1.167 224 D CA 0.975 55.061 54.000 0.142 0.000 0.854 224 D CB -0.552 40.283 40.800 0.058 0.000 1.107 224 D HN 0.532 nan 8.370 nan 0.000 0.421 225 R N 0.014 120.747 120.500 0.389 0.000 2.561 225 R HA 0.457 4.797 4.340 -0.000 0.000 0.297 225 R C -0.276 176.259 176.300 0.393 0.000 0.969 225 R CA -1.036 55.289 56.100 0.376 0.000 0.879 225 R CB 1.823 32.278 30.300 0.258 0.000 1.178 225 R HN -0.035 nan 8.270 nan 0.000 0.445 226 L N 4.965 126.329 121.223 0.235 0.000 2.462 226 L HA 0.139 4.479 4.340 -0.000 0.000 0.272 226 L C -0.213 176.685 176.870 0.046 0.000 1.166 226 L CA 0.297 55.047 54.840 -0.151 0.000 0.880 226 L CB 0.835 42.792 42.059 -0.170 0.000 1.142 226 L HN 0.441 nan 8.230 nan 0.000 0.473 230 N N 3.547 122.480 118.700 0.388 0.000 2.430 230 N HA 0.407 5.147 4.740 -0.000 0.000 0.298 230 N C -0.803 174.808 175.510 0.169 0.000 1.130 230 N CA -0.544 52.653 53.050 0.244 0.000 0.894 230 N CB 2.226 40.810 38.487 0.162 0.000 1.209 230 N HN 0.540 nan 8.380 nan 0.000 0.503 231 K N 0.301 120.800 120.400 0.165 0.000 2.400 231 K HA 0.901 5.221 4.320 -0.000 0.000 0.246 231 K C -1.203 175.402 176.600 0.008 0.000 0.995 231 K CA -0.935 55.411 56.287 0.098 0.000 0.840 231 K CB 2.325 34.861 32.500 0.059 0.000 1.293 231 K HN 0.633 nan 8.250 nan 0.000 0.445 232 A N 1.307 124.100 122.820 -0.046 0.000 2.605 232 A HA 0.552 4.872 4.320 -0.000 0.000 0.294 232 A C -2.112 175.350 177.584 -0.203 0.000 1.062 232 A CA -0.854 50.949 52.037 -0.390 0.000 0.682 232 A CB 1.348 20.168 19.000 -0.301 0.000 1.278 232 A HN 0.792 nan 8.150 nan 0.000 0.410 233 D N -0.965 119.201 120.400 -0.390 0.000 2.581 233 D HA 0.714 5.354 4.640 -0.000 0.000 0.232 233 D C -1.336 174.765 176.300 -0.332 0.000 1.143 233 D CA -0.389 53.579 54.000 -0.053 0.000 0.881 233 D CB 0.729 41.688 40.800 0.265 0.000 1.500 233 D HN 0.376 nan 8.370 nan 0.000 0.458 234 Y N -0.793 119.535 120.300 0.046 0.000 2.536 234 Y HA 0.682 5.232 4.550 -0.000 0.000 0.347 234 Y C -0.031 175.578 175.900 -0.484 0.000 1.000 234 Y CA -1.235 56.703 58.100 -0.269 0.000 1.051 234 Y CB 2.597 40.821 38.460 -0.394 0.000 1.259 234 Y HN 0.472 nan 8.280 nan 0.000 0.468 235 S N 0.769 116.103 115.700 -0.609 0.000 2.532 235 S HA 0.520 4.990 4.470 -0.000 0.000 0.299 235 S C -1.393 172.819 174.600 -0.646 0.000 1.105 235 S CA -0.456 57.345 58.200 -0.665 0.000 1.018 235 S CB 0.382 63.121 63.200 -0.768 0.000 1.021 235 S HN 0.573 nan 8.310 nan 0.000 0.483 236 Y N 2.076 122.333 120.300 -0.073 0.000 2.720 236 Y HA 0.392 4.942 4.550 -0.000 0.000 0.277 236 Y C 0.827 176.726 175.900 -0.001 0.000 1.144 236 Y CA -0.522 57.585 58.100 0.011 0.000 1.221 236 Y CB 0.370 38.841 38.460 0.018 0.000 1.163 236 Y HN 0.436 nan 8.280 nan 0.000 0.537 237 S N 0.513 116.229 115.700 0.027 0.000 2.586 237 S HA 0.715 5.185 4.470 -0.000 0.000 0.274 237 S C 0.603 175.229 174.600 0.042 0.000 1.281 237 S CA 0.025 58.239 58.200 0.023 0.000 1.035 237 S CB 1.202 64.386 63.200 -0.027 0.000 0.962 237 S HN 0.751 nan 8.310 nan 0.000 0.512 238 G N 0.077 108.907 108.800 0.051 0.000 2.498 238 G HA2 0.428 4.388 3.960 -0.000 0.000 0.651 238 G HA3 0.428 4.388 3.960 -0.000 0.000 0.651 238 G C -0.567 174.378 174.900 0.076 0.000 1.284 238 G CA -0.169 44.966 45.100 0.059 0.000 0.950 238 G HN 1.179 nan 8.290 nan 0.000 0.511 239 T N 0.000 114.598 114.554 0.074 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.145 62.100 0.076 0.000 1.349 239 T CB 0.000 68.901 68.868 0.056 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658