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 2ibg_1_F DATA FIRST_RESID 99 DATA SEQUENCE LYPLVLKQTI PNLSEYTNSA SGPLEGVIRR DSPKFKDLVP NYNRDILFRX DATA SEQUENCE XXXXXXDRLM SKRCKEKLNV LAYSVMNEWP GIRLLVTESX XXXXXXXXES DATA SEQUENCE LHYEGRAVTI ATSDRDQSKY GMLARLAVEA GFDWVSYVSR RHIYCSVK 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 99 L HA 0.000 nan 4.340 nan 0.000 0.249 99 L C 0.000 176.772 176.870 -0.164 0.000 1.165 99 L CA 0.000 54.730 54.840 -0.184 0.000 0.813 99 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 100 Y N 2.074 122.386 120.300 0.019 0.000 2.397 100 Y HA 0.392 4.942 4.550 0.000 0.000 0.335 100 Y C -1.672 174.252 175.900 0.040 0.000 1.213 100 Y CA -1.456 56.661 58.100 0.029 0.000 1.391 100 Y CB 0.299 38.774 38.460 0.026 0.000 1.293 100 Y HN 0.274 nan 8.280 nan 0.000 0.557 101 P HA 0.102 nan 4.420 nan 0.000 0.274 101 P C -0.852 176.556 177.300 0.179 0.000 1.237 101 P CA -0.353 62.856 63.100 0.183 0.000 0.793 101 P CB 0.872 32.687 31.700 0.191 0.000 0.977 102 L N 1.158 122.490 121.223 0.182 0.000 2.436 102 L HA 0.193 4.533 4.340 0.000 0.000 0.265 102 L C 0.745 177.773 176.870 0.264 0.000 1.168 102 L CA -0.097 54.865 54.840 0.203 0.000 0.815 102 L CB 0.468 42.655 42.059 0.212 0.000 1.109 102 L HN 0.237 nan 8.230 nan 0.000 0.462 103 V N 0.492 120.457 119.914 0.085 0.000 2.966 103 V HA 0.456 4.576 4.120 0.000 0.000 0.317 103 V C 0.087 175.897 176.094 -0.473 0.000 1.070 103 V CA -1.425 60.801 62.300 -0.122 0.000 1.008 103 V CB 1.394 33.144 31.823 -0.121 0.000 1.070 103 V HN 0.559 nan 8.190 nan 0.000 0.457 104 L N 3.938 124.640 121.223 -0.867 0.000 2.747 104 L HA 0.122 4.462 4.340 0.000 0.000 0.286 104 L C 1.076 177.711 176.870 -0.392 0.000 1.216 104 L CA 0.967 55.270 54.840 -0.896 0.000 0.930 104 L CB -0.887 40.843 42.059 -0.548 0.000 1.216 104 L HN 0.968 nan 8.230 nan 0.000 0.486 105 K N 1.631 121.877 120.400 -0.257 0.000 3.553 105 K HA -0.241 4.079 4.320 0.000 0.000 0.303 105 K C 0.353 176.917 176.600 -0.060 0.000 1.327 105 K CA 1.424 57.653 56.287 -0.096 0.000 0.983 105 K CB -1.334 31.114 32.500 -0.085 0.000 1.275 105 K HN 0.881 nan 8.250 nan 0.000 0.453 106 Q N 0.581 120.346 119.800 -0.058 0.000 2.394 106 Q HA 0.252 4.592 4.340 0.000 0.000 0.248 106 Q C -0.700 175.259 176.000 -0.067 0.000 0.992 106 Q CA 0.527 56.311 55.803 -0.033 0.000 0.888 106 Q CB 0.847 29.582 28.738 -0.006 0.000 1.257 106 Q HN 0.107 nan 8.270 nan 0.000 0.462 107 T N 3.806 118.299 114.554 -0.101 0.000 2.921 107 T HA 0.539 4.889 4.350 0.000 0.000 0.297 107 T C -1.080 173.518 174.700 -0.170 0.000 1.013 107 T CA -0.481 61.468 62.100 -0.252 0.000 0.990 107 T CB 0.592 69.339 68.868 -0.202 0.000 1.023 107 T HN 0.477 nan 8.240 nan 0.000 0.447 108 I N 5.500 125.921 120.570 -0.247 0.000 2.447 108 I HA 0.371 4.541 4.170 0.000 0.000 0.287 108 I C -2.357 173.709 176.117 -0.085 0.000 1.023 108 I CA -2.621 58.619 61.300 -0.101 0.000 1.083 108 I CB 2.533 40.504 38.000 -0.050 0.000 1.245 108 I HN 0.349 nan 8.210 nan 0.000 0.434 109 P HA 0.041 nan 4.420 nan 0.000 0.272 109 P C -0.381 176.992 177.300 0.121 0.000 1.240 109 P CA -0.448 62.715 63.100 0.104 0.000 0.791 109 P CB 0.488 32.275 31.700 0.145 0.000 0.978 110 N N 1.415 120.172 118.700 0.095 0.000 3.103 110 N HA 0.153 4.894 4.740 0.000 0.000 0.305 110 N C -0.791 174.800 175.510 0.135 0.000 1.232 110 N CA 0.288 53.396 53.050 0.097 0.000 1.190 110 N CB -1.420 37.104 38.487 0.062 0.000 1.461 110 N HN 0.246 nan 8.380 nan 0.000 0.538 111 L N -2.404 118.953 121.223 0.223 0.000 2.933 111 L HA 0.525 4.865 4.340 0.000 0.000 0.271 111 L C 0.055 177.099 176.870 0.290 0.000 1.071 111 L CA -1.192 53.770 54.840 0.204 0.000 0.938 111 L CB 0.496 42.635 42.059 0.133 0.000 1.534 111 L HN -0.136 nan 8.230 nan 0.000 0.396 112 S N -0.596 115.175 115.700 0.119 0.000 2.573 112 S HA 0.096 4.566 4.470 0.000 0.000 0.277 112 S C 1.007 175.365 174.600 -0.405 0.000 1.346 112 S CA 0.742 58.924 58.200 -0.030 0.000 1.034 112 S CB 0.573 63.765 63.200 -0.014 0.000 0.879 112 S HN 0.921 nan 8.310 nan 0.000 0.528 113 E N 2.770 122.348 120.200 -1.037 0.000 2.017 113 E HA -0.197 4.153 4.350 0.000 0.000 0.193 113 E C 0.930 176.942 176.600 -0.981 0.000 0.997 113 E CA 1.672 56.896 56.400 -1.960 0.000 0.804 113 E CB -0.353 27.899 29.700 -2.413 0.000 0.757 113 E HN 0.939 nan 8.360 nan 0.000 0.448 114 Y N 1.555 121.591 120.300 -0.441 0.000 2.632 114 Y HA 0.004 4.554 4.550 0.000 0.000 0.301 114 Y C 1.280 177.088 175.900 -0.153 0.000 1.172 114 Y CA 0.649 58.608 58.100 -0.234 0.000 1.328 114 Y CB -0.595 37.763 38.460 -0.169 0.000 1.016 114 Y HN 0.085 nan 8.280 nan 0.000 0.529 115 T N -2.576 111.953 114.554 -0.042 0.000 2.698 115 T HA -0.034 4.316 4.350 0.000 0.000 0.295 115 T C 1.345 176.041 174.700 -0.006 0.000 1.007 115 T CA -0.263 61.832 62.100 -0.008 0.000 0.980 115 T CB 0.780 69.645 68.868 -0.004 0.000 1.036 115 T HN 0.353 nan 8.240 nan 0.000 0.526 116 N N -0.032 118.676 118.700 0.013 0.000 2.047 116 N HA -0.191 4.549 4.740 0.000 0.000 0.193 116 N C 2.103 177.629 175.510 0.026 0.000 1.055 116 N CA 1.495 54.556 53.050 0.019 0.000 0.847 116 N CB -0.425 38.075 38.487 0.021 0.000 1.038 116 N HN 0.665 nan 8.380 nan 0.000 0.427 117 S N -0.146 115.576 115.700 0.037 0.000 2.488 117 S HA -0.061 4.409 4.470 0.000 0.000 0.246 117 S C 1.061 175.707 174.600 0.078 0.000 0.992 117 S CA 1.041 59.273 58.200 0.053 0.000 0.963 117 S CB -0.196 63.039 63.200 0.058 0.000 0.754 117 S HN 0.499 nan 8.310 nan 0.000 0.519 118 A N 0.324 123.183 122.820 0.065 0.000 3.563 118 A HA 0.615 4.935 4.320 0.000 0.000 0.195 118 A C 1.615 179.240 177.584 0.069 0.000 1.891 118 A CA 0.353 52.454 52.037 0.107 0.000 1.864 118 A CB -0.560 18.466 19.000 0.042 0.000 1.323 118 A HN 0.382 nan 8.150 nan 0.000 0.390 119 S N -0.302 115.392 115.700 -0.011 0.000 2.597 119 S HA 0.451 4.921 4.470 0.000 0.000 0.224 119 S C 0.820 175.405 174.600 -0.024 0.000 0.955 119 S CA 0.597 58.793 58.200 -0.006 0.000 0.933 119 S CB -0.633 62.554 63.200 -0.021 0.000 0.788 119 S HN 1.734 nan 8.310 nan 0.000 0.488 120 G N 3.078 111.868 108.800 -0.018 0.000 2.749 120 G HA2 -0.219 3.741 3.960 0.000 0.000 0.242 120 G HA3 -0.219 3.741 3.960 0.000 0.000 0.242 120 G C -2.999 171.937 174.900 0.061 0.000 1.364 120 G CA -0.793 44.318 45.100 0.018 0.000 0.888 120 G HN 0.274 nan 8.290 nan 0.000 0.566 121 P HA 0.470 nan 4.420 nan 0.000 0.274 121 P C 0.203 177.597 177.300 0.157 0.000 1.237 121 P CA -0.582 62.588 63.100 0.116 0.000 0.793 121 P CB 1.017 32.749 31.700 0.053 0.000 0.977 122 L N 1.092 122.424 121.223 0.183 0.000 2.476 122 L HA 0.220 4.560 4.340 0.000 0.000 0.255 122 L C 0.841 177.747 176.870 0.060 0.000 1.218 122 L CA 0.829 55.751 54.840 0.136 0.000 0.819 122 L CB -0.066 41.969 42.059 -0.040 0.000 1.119 122 L HN 0.518 nan 8.230 nan 0.000 0.485 123 E N -0.137 120.104 120.200 0.068 0.000 2.429 123 E HA 0.402 4.752 4.350 0.000 0.000 0.141 123 E C -1.033 175.602 176.600 0.059 0.000 1.003 123 E CA -0.655 55.776 56.400 0.052 0.000 0.817 123 E CB 0.458 30.190 29.700 0.053 0.000 2.152 123 E HN 0.689 nan 8.360 nan 0.000 0.442 124 G N 1.002 109.839 108.800 0.062 0.000 2.370 124 G HA2 0.333 4.293 3.960 0.000 0.000 0.272 124 G HA3 0.333 4.293 3.960 0.000 0.000 0.272 124 G C -0.417 174.542 174.900 0.097 0.000 1.208 124 G CA -0.249 44.891 45.100 0.067 0.000 0.856 124 G HN 0.144 nan 8.290 nan 0.000 0.500 125 V N 5.140 125.116 119.914 0.104 0.000 2.479 125 V HA 0.247 4.367 4.120 0.000 0.000 0.281 125 V C 0.407 176.571 176.094 0.118 0.000 1.031 125 V CA -0.398 61.989 62.300 0.145 0.000 1.038 125 V CB -0.244 31.661 31.823 0.137 0.000 0.981 125 V HN 0.460 nan 8.190 nan 0.000 0.478 126 I N 8.523 129.187 120.570 0.157 0.000 2.337 126 I HA 0.437 4.607 4.170 0.000 0.000 0.291 126 I C 0.669 176.857 176.117 0.120 0.000 1.046 126 I CA -0.120 61.272 61.300 0.154 0.000 1.324 126 I CB 0.567 38.689 38.000 0.204 0.000 1.409 126 I HN 0.635 nan 8.210 nan 0.000 0.494 127 R N 4.716 125.238 120.500 0.036 0.000 2.810 127 R HA 0.506 4.846 4.340 0.000 0.000 0.245 127 R C 1.027 177.142 176.300 -0.307 0.000 1.168 127 R CA -0.981 55.065 56.100 -0.090 0.000 1.096 127 R CB 0.994 31.238 30.300 -0.094 0.000 1.259 127 R HN 0.418 nan 8.270 nan 0.000 0.518 128 R N 0.791 121.000 120.500 -0.485 0.000 2.120 128 R HA -0.117 4.223 4.340 0.000 0.000 0.234 128 R C 0.767 176.746 176.300 -0.534 0.000 1.123 128 R CA 1.721 57.303 56.100 -0.863 0.000 0.975 128 R CB -0.218 29.766 30.300 -0.526 0.000 0.866 128 R HN 0.635 nan 8.270 nan 0.000 0.446 129 D N 0.244 120.491 120.400 -0.256 0.000 2.289 129 D HA -0.034 4.606 4.640 0.000 0.000 0.207 129 D C 0.539 176.810 176.300 -0.047 0.000 0.966 129 D CA 0.288 54.216 54.000 -0.120 0.000 0.868 129 D CB 0.071 40.823 40.800 -0.080 0.000 0.943 129 D HN -0.053 nan 8.370 nan 0.000 0.514 130 S N 0.931 116.609 115.700 -0.037 0.000 2.561 130 S HA -0.038 4.433 4.470 0.000 0.000 0.294 130 S C -1.376 173.284 174.600 0.100 0.000 1.294 130 S CA -0.998 57.230 58.200 0.046 0.000 1.055 130 S CB 0.788 64.041 63.200 0.089 0.000 0.819 130 S HN 0.036 nan 8.310 nan 0.000 0.503 131 P HA -0.008 nan 4.420 nan 0.000 0.233 131 P C 0.501 177.855 177.300 0.091 0.000 1.167 131 P CA 0.874 64.020 63.100 0.076 0.000 0.770 131 P CB 0.130 31.860 31.700 0.049 0.000 0.837 132 K N -1.243 119.223 120.400 0.110 0.000 2.186 132 K HA -0.024 4.296 4.320 0.000 0.000 0.202 132 K C 1.861 178.540 176.600 0.131 0.000 1.052 132 K CA 0.468 56.817 56.287 0.103 0.000 0.965 132 K CB -0.582 31.978 32.500 0.100 0.000 0.746 132 K HN -0.036 nan 8.250 nan 0.000 0.457 133 F N 2.886 122.847 119.950 0.020 0.000 2.225 133 F HA -0.265 4.262 4.527 0.000 0.000 0.302 133 F C 1.379 177.188 175.800 0.015 0.000 1.068 133 F CA 1.623 59.634 58.000 0.020 0.000 1.327 133 F CB 0.067 39.078 39.000 0.017 0.000 1.043 133 F HN -0.154 nan 8.300 nan 0.000 0.506 134 K N 0.081 120.474 120.400 -0.012 0.000 2.365 134 K HA -0.093 4.227 4.320 0.000 0.000 0.199 134 K C 1.432 177.961 176.600 -0.119 0.000 1.045 134 K CA 1.191 57.421 56.287 -0.095 0.000 0.962 134 K CB -0.289 32.210 32.500 -0.002 0.000 0.759 134 K HN 0.266 nan 8.250 nan 0.000 0.469 135 D N 0.105 120.453 120.400 -0.086 0.000 2.305 135 D HA -0.009 4.631 4.640 0.000 0.000 0.206 135 D C 0.150 176.392 176.300 -0.096 0.000 0.974 135 D CA 0.280 54.240 54.000 -0.066 0.000 0.871 135 D CB 0.114 40.901 40.800 -0.023 0.000 0.947 135 D HN 0.124 nan 8.370 nan 0.000 0.516 136 L N 2.550 123.683 121.223 -0.150 0.000 2.565 136 L HA 0.068 4.408 4.340 0.000 0.000 0.275 136 L C 0.409 177.167 176.870 -0.187 0.000 1.137 136 L CA -0.403 54.344 54.840 -0.155 0.000 0.915 136 L CB 0.286 42.240 42.059 -0.175 0.000 1.232 136 L HN -0.136 nan 8.230 nan 0.000 0.473 137 V N 2.930 122.764 119.914 -0.133 0.000 2.686 137 V HA 0.553 4.673 4.120 0.000 0.000 0.295 137 V C -2.314 173.664 176.094 -0.195 0.000 1.057 137 V CA -2.167 60.049 62.300 -0.140 0.000 1.012 137 V CB 0.857 32.624 31.823 -0.094 0.000 1.006 137 V HN 0.474 nan 8.190 nan 0.000 0.477 138 P HA 0.353 nan 4.420 nan 0.000 0.282 138 P C -1.126 175.839 177.300 -0.558 0.000 1.249 138 P CA -0.348 62.446 63.100 -0.511 0.000 0.806 138 P CB 0.425 31.664 31.700 -0.768 0.000 0.984 139 N N 1.195 119.555 118.700 -0.567 0.000 2.501 139 N HA 0.236 4.976 4.740 0.000 0.000 0.245 139 N C -0.609 174.642 175.510 -0.432 0.000 0.974 139 N CA -0.379 52.470 53.050 -0.334 0.000 0.941 139 N CB 0.199 38.675 38.487 -0.018 0.000 1.122 139 N HN 0.310 nan 8.380 nan 0.000 0.507 140 Y N 1.112 121.394 120.300 -0.031 0.000 2.625 140 Y HA 0.221 4.771 4.550 0.000 0.000 0.285 140 Y C 0.686 176.614 175.900 0.047 0.000 1.168 140 Y CA -0.752 57.337 58.100 -0.019 0.000 1.250 140 Y CB -0.634 37.811 38.460 -0.025 0.000 1.130 140 Y HN 0.530 nan 8.280 nan 0.000 0.526 141 N N 2.120 120.927 118.700 0.179 0.000 2.411 141 N HA -0.101 4.640 4.740 0.000 0.000 0.265 141 N C 1.415 177.024 175.510 0.165 0.000 1.266 141 N CA 0.408 53.558 53.050 0.168 0.000 0.889 141 N CB 0.510 39.075 38.487 0.129 0.000 1.069 141 N HN 0.382 nan 8.380 nan 0.000 0.476 142 R N 2.758 123.342 120.500 0.140 0.000 2.189 142 R HA -0.003 4.337 4.340 0.000 0.000 0.218 142 R C 0.056 176.401 176.300 0.075 0.000 1.074 142 R CA 1.063 57.233 56.100 0.116 0.000 0.991 142 R CB 0.256 30.617 30.300 0.102 0.000 0.883 142 R HN 0.568 nan 8.270 nan 0.000 0.457 143 D N 0.095 120.508 120.400 0.021 0.000 2.328 143 D HA 0.073 4.713 4.640 0.000 0.000 0.221 143 D C -0.074 176.156 176.300 -0.116 0.000 1.072 143 D CA 0.447 54.405 54.000 -0.070 0.000 0.850 143 D CB 0.413 41.097 40.800 -0.192 0.000 0.922 143 D HN 0.283 nan 8.370 nan 0.000 0.516 144 I N 1.479 122.025 120.570 -0.041 0.000 2.378 144 I HA 0.208 4.378 4.170 0.000 0.000 0.291 144 I C 0.001 176.105 176.117 -0.022 0.000 0.992 144 I CA -0.668 60.578 61.300 -0.089 0.000 1.154 144 I CB 2.122 40.060 38.000 -0.103 0.000 1.315 144 I HN -0.370 nan 8.210 nan 0.000 0.448 145 L N 6.161 127.308 121.223 -0.127 0.000 2.305 145 L HA 0.421 4.761 4.340 0.000 0.000 0.281 145 L C -0.868 175.880 176.870 -0.203 0.000 1.085 145 L CA -0.215 54.596 54.840 -0.049 0.000 0.813 145 L CB 0.663 42.693 42.059 -0.048 0.000 1.157 145 L HN 0.414 nan 8.230 nan 0.000 0.436 146 F N 2.748 122.691 119.950 -0.012 0.000 2.458 146 F HA 0.472 4.999 4.527 0.000 0.000 0.336 146 F C 0.637 176.433 175.800 -0.007 0.000 1.114 146 F CA -0.576 57.416 58.000 -0.014 0.000 0.987 146 F CB 1.416 40.410 39.000 -0.011 0.000 1.130 146 F HN 0.461 nan 8.300 nan 0.000 0.458 156 R N 0.502 120.830 120.500 -0.286 0.000 2.275 156 R HA 0.258 4.598 4.340 0.000 0.000 0.199 156 R C 0.232 176.327 176.300 -0.342 0.000 0.989 156 R CA 0.183 55.895 56.100 -0.645 0.000 1.016 156 R CB 0.053 29.932 30.300 -0.701 0.000 0.918 156 R HN 0.251 nan 8.270 nan 0.000 0.473 157 L N 1.522 122.646 121.223 -0.165 0.000 2.278 157 L HA 0.385 4.725 4.340 0.000 0.000 0.287 157 L C 0.092 176.938 176.870 -0.040 0.000 1.072 157 L CA 0.178 54.947 54.840 -0.119 0.000 0.819 157 L CB 0.662 42.674 42.059 -0.078 0.000 1.176 157 L HN -0.213 nan 8.230 nan 0.000 0.435 158 M N 1.204 120.770 119.600 -0.056 0.000 2.664 158 M HA 0.432 4.912 4.480 0.000 0.000 0.279 158 M C 0.095 176.378 176.300 -0.030 0.000 1.275 158 M CA -0.537 54.756 55.300 -0.012 0.000 0.829 158 M CB 2.650 35.257 32.600 0.013 0.000 1.727 158 M HN 0.630 nan 8.290 nan 0.000 0.459 159 S N 0.186 115.879 115.700 -0.012 0.000 2.626 159 S HA 0.271 4.741 4.470 0.000 0.000 0.257 159 S C 0.761 175.344 174.600 -0.028 0.000 1.288 159 S CA -0.119 58.070 58.200 -0.018 0.000 0.980 159 S CB 1.054 64.251 63.200 -0.005 0.000 0.975 159 S HN 0.734 nan 8.310 nan 0.000 0.577 160 K N 0.678 121.060 120.400 -0.030 0.000 2.007 160 K HA 0.078 4.398 4.320 0.000 0.000 0.206 160 K C 2.485 179.057 176.600 -0.046 0.000 1.047 160 K CA 1.503 57.769 56.287 -0.036 0.000 0.937 160 K CB -0.508 31.974 32.500 -0.030 0.000 0.718 160 K HN 0.706 nan 8.250 nan 0.000 0.438 161 R N -0.411 120.057 120.500 -0.052 0.000 2.096 161 R HA -0.121 4.219 4.340 0.000 0.000 0.235 161 R C 2.359 178.582 176.300 -0.128 0.000 1.127 161 R CA 1.578 57.627 56.100 -0.085 0.000 0.968 161 R CB -0.829 29.427 30.300 -0.073 0.000 0.861 161 R HN 0.397 nan 8.270 nan 0.000 0.440 162 C N 0.972 120.227 119.300 -0.074 0.000 2.376 162 C HA -0.209 4.251 4.460 0.000 0.000 0.275 162 C C 2.642 177.606 174.990 -0.044 0.000 1.200 162 C CA 1.680 60.678 59.018 -0.033 0.000 1.756 162 C CB -0.782 26.971 27.740 0.022 0.000 2.050 162 C HN 0.571 nan 8.230 nan 0.000 0.460 163 K N 0.211 120.592 120.400 -0.031 0.000 2.026 163 K HA -0.189 4.131 4.320 0.000 0.000 0.208 163 K C 1.948 178.523 176.600 -0.042 0.000 1.048 163 K CA 2.077 58.355 56.287 -0.014 0.000 0.929 163 K CB -0.314 32.176 32.500 -0.017 0.000 0.713 163 K HN 0.655 nan 8.250 nan 0.000 0.439 164 E N 0.430 120.583 120.200 -0.079 0.000 2.048 164 E HA -0.232 4.118 4.350 0.000 0.000 0.202 164 E C 2.040 178.553 176.600 -0.147 0.000 1.021 164 E CA 1.541 57.885 56.400 -0.093 0.000 0.825 164 E CB -0.021 29.615 29.700 -0.107 0.000 0.756 164 E HN 0.199 nan 8.360 nan 0.000 0.454 165 K N 0.526 120.739 120.400 -0.311 0.000 2.103 165 K HA -0.086 4.234 4.320 0.000 0.000 0.204 165 K C 2.222 178.635 176.600 -0.312 0.000 1.052 165 K CA 0.501 56.469 56.287 -0.531 0.000 0.945 165 K CB -0.496 31.251 32.500 -1.256 0.000 0.722 165 K HN 0.092 nan 8.250 nan 0.000 0.443 166 L N 2.112 123.266 121.223 -0.115 0.000 2.131 166 L HA -0.137 4.203 4.340 0.000 0.000 0.210 166 L C 1.572 178.484 176.870 0.070 0.000 1.092 166 L CA 1.537 56.475 54.840 0.164 0.000 0.759 166 L CB -0.406 41.756 42.059 0.171 0.000 0.903 166 L HN 0.118 nan 8.230 nan 0.000 0.435 167 N N -0.751 117.972 118.700 0.039 0.000 2.207 167 N HA -0.105 4.635 4.740 0.000 0.000 0.182 167 N C 1.960 177.549 175.510 0.132 0.000 1.020 167 N CA 1.710 54.808 53.050 0.081 0.000 0.858 167 N CB -0.473 38.084 38.487 0.116 0.000 0.991 167 N HN 0.445 nan 8.380 nan 0.000 0.427 168 V N -0.200 119.761 119.914 0.078 0.000 2.343 168 V HA -0.122 3.998 4.120 0.000 0.000 0.247 168 V C 2.229 178.376 176.094 0.088 0.000 1.051 168 V CA 1.248 63.600 62.300 0.087 0.000 1.036 168 V CB -0.993 30.838 31.823 0.013 0.000 0.654 168 V HN 0.124 nan 8.190 nan 0.000 0.451 169 L N 1.682 122.955 121.223 0.084 0.000 2.083 169 L HA 0.092 4.432 4.340 0.000 0.000 0.209 169 L C 2.634 179.515 176.870 0.018 0.000 1.083 169 L CA 2.301 57.194 54.840 0.088 0.000 0.752 169 L CB -1.188 40.992 42.059 0.203 0.000 0.899 169 L HN 0.352 nan 8.230 nan 0.000 0.433 170 A N -0.988 121.812 122.820 -0.035 0.000 1.883 170 A HA -0.265 4.055 4.320 0.000 0.000 0.217 170 A C 2.108 179.552 177.584 -0.232 0.000 1.186 170 A CA 2.176 54.103 52.037 -0.184 0.000 0.624 170 A CB -1.202 17.608 19.000 -0.317 0.000 0.822 170 A HN 0.600 nan 8.150 nan 0.000 0.444 171 Y N -0.694 119.612 120.300 0.010 0.000 2.519 171 Y HA -0.008 4.542 4.550 0.000 0.000 0.287 171 Y C 2.960 178.846 175.900 -0.024 0.000 1.128 171 Y CA 0.846 58.946 58.100 -0.001 0.000 1.282 171 Y CB 0.038 38.496 38.460 -0.003 0.000 1.027 171 Y HN 0.392 nan 8.280 nan 0.000 0.551 172 S N -0.582 115.162 115.700 0.073 0.000 2.387 172 S HA -0.119 4.351 4.470 0.000 0.000 0.226 172 S C 2.076 176.619 174.600 -0.095 0.000 1.026 172 S CA 1.084 59.275 58.200 -0.016 0.000 0.972 172 S CB -0.538 62.648 63.200 -0.022 0.000 0.814 172 S HN 0.191 nan 8.310 nan 0.000 0.477 173 V N 2.360 122.247 119.914 -0.045 0.000 2.261 173 V HA -0.197 3.923 4.120 0.000 0.000 0.246 173 V C 2.521 178.651 176.094 0.060 0.000 1.047 173 V CA 2.330 64.638 62.300 0.013 0.000 1.015 173 V CB -0.658 31.243 31.823 0.130 0.000 0.642 173 V HN 0.529 nan 8.190 nan 0.000 0.446 174 M N -0.050 119.585 119.600 0.059 0.000 2.149 174 M HA -0.223 4.258 4.480 0.000 0.000 0.261 174 M C 2.082 178.409 176.300 0.045 0.000 1.064 174 M CA 2.285 57.636 55.300 0.084 0.000 1.102 174 M CB -0.699 31.956 32.600 0.092 0.000 1.369 174 M HN 0.436 nan 8.290 nan 0.000 0.408 175 N N 0.274 118.970 118.700 -0.006 0.000 2.058 175 N HA -0.169 4.571 4.740 0.000 0.000 0.191 175 N C 1.712 177.123 175.510 -0.164 0.000 1.037 175 N CA 1.257 54.273 53.050 -0.057 0.000 0.848 175 N CB 0.059 38.512 38.487 -0.057 0.000 1.021 175 N HN 0.166 nan 8.380 nan 0.000 0.422 176 E N -0.783 119.200 120.200 -0.362 0.000 2.077 176 E HA -0.118 4.232 4.350 0.000 0.000 0.193 176 E C -0.303 175.876 176.600 -0.701 0.000 0.989 176 E CA 0.827 56.790 56.400 -0.727 0.000 0.800 176 E CB 0.029 28.897 29.700 -1.386 0.000 0.746 176 E HN 0.473 nan 8.360 nan 0.000 0.452 177 W N 1.260 122.567 121.300 0.012 0.000 2.517 177 W HA 0.316 4.976 4.660 0.000 0.000 0.301 177 W C -2.615 173.913 176.519 0.014 0.000 1.002 177 W CA -2.707 54.645 57.345 0.012 0.000 1.415 177 W CB 0.431 29.897 29.460 0.009 0.000 1.275 177 W HN -0.161 nan 8.180 nan 0.000 0.413 178 P HA 0.143 nan 4.420 nan 0.000 0.266 178 P C 1.047 178.417 177.300 0.118 0.000 1.215 178 P CA 1.506 64.675 63.100 0.115 0.000 0.763 178 P CB 0.621 32.368 31.700 0.079 0.000 0.806 179 G N 2.462 111.323 108.800 0.103 0.000 2.213 179 G HA2 -0.210 3.750 3.960 0.000 0.000 0.226 179 G HA3 -0.210 3.750 3.960 0.000 0.000 0.226 179 G C -0.002 174.945 174.900 0.079 0.000 0.992 179 G CA -0.490 44.658 45.100 0.080 0.000 0.632 179 G HN 0.425 nan 8.290 nan 0.000 0.511 180 I N 0.985 121.626 120.570 0.119 0.000 2.499 180 I HA 0.714 4.884 4.170 0.000 0.000 0.296 180 I C 0.744 176.910 176.117 0.082 0.000 0.992 180 I CA -0.657 60.705 61.300 0.105 0.000 1.297 180 I CB 1.396 39.495 38.000 0.166 0.000 1.410 180 I HN 0.151 nan 8.210 nan 0.000 0.507 181 R N 3.239 123.760 120.500 0.035 0.000 2.740 181 R HA 0.628 4.968 4.340 0.000 0.000 0.282 181 R C -1.184 175.098 176.300 -0.030 0.000 0.969 181 R CA -0.991 55.106 56.100 -0.006 0.000 0.918 181 R CB 1.615 31.900 30.300 -0.025 0.000 1.175 181 R HN 0.454 nan 8.270 nan 0.000 0.464 182 L N 2.769 123.949 121.223 -0.071 0.000 2.397 182 L HA 0.399 4.739 4.340 0.000 0.000 0.271 182 L C -1.217 175.545 176.870 -0.179 0.000 1.148 182 L CA -0.101 54.671 54.840 -0.114 0.000 0.825 182 L CB 0.759 42.737 42.059 -0.135 0.000 1.117 182 L HN 0.535 nan 8.230 nan 0.000 0.456 183 L N 5.831 126.932 121.223 -0.203 0.000 2.349 183 L HA 0.556 4.896 4.340 0.000 0.000 0.278 183 L C -1.104 175.578 176.870 -0.314 0.000 0.996 183 L CA -0.288 54.408 54.840 -0.239 0.000 0.825 183 L CB 1.753 43.723 42.059 -0.147 0.000 1.243 183 L HN 0.398 nan 8.230 nan 0.000 0.412 184 V N 4.464 124.092 119.914 -0.477 0.000 2.383 184 V HA 0.317 4.437 4.120 0.000 0.000 0.275 184 V C 1.159 177.116 176.094 -0.228 0.000 1.036 184 V CA 0.380 62.420 62.300 -0.432 0.000 0.889 184 V CB 1.073 32.466 31.823 -0.717 0.000 0.985 184 V HN 0.947 nan 8.190 nan 0.000 0.459 185 T N 0.751 115.216 114.554 -0.147 0.000 3.001 185 T HA 0.300 4.650 4.350 0.000 0.000 0.251 185 T C 0.283 174.949 174.700 -0.057 0.000 1.040 185 T CA 0.032 62.080 62.100 -0.087 0.000 0.985 185 T CB 0.324 69.125 68.868 -0.111 0.000 1.011 185 T HN 0.556 nan 8.240 nan 0.000 0.509 186 E N 0.749 120.928 120.200 -0.035 0.000 2.451 186 E HA 0.490 4.840 4.350 0.000 0.000 0.295 186 E C -1.065 175.619 176.600 0.139 0.000 0.966 186 E CA -0.343 56.063 56.400 0.011 0.000 0.808 186 E CB 1.738 31.351 29.700 -0.145 0.000 1.242 186 E HN 0.297 nan 8.360 nan 0.000 0.412 198 S N -0.515 115.211 115.700 0.044 0.000 2.536 198 S HA 0.191 4.661 4.470 0.000 0.000 0.248 198 S C 1.157 175.784 174.600 0.045 0.000 1.287 198 S CA 0.004 58.288 58.200 0.140 0.000 0.978 198 S CB 0.147 63.461 63.200 0.189 0.000 0.992 198 S HN 0.301 nan 8.310 nan 0.000 0.539 199 L N 1.395 122.665 121.223 0.079 0.000 2.599 199 L HA 0.107 4.447 4.340 0.000 0.000 0.230 199 L C 1.915 178.738 176.870 -0.078 0.000 1.141 199 L CA 0.154 55.007 54.840 0.022 0.000 0.877 199 L CB -0.476 41.598 42.059 0.024 0.000 1.009 199 L HN 0.651 nan 8.230 nan 0.000 0.447 200 H N -0.449 118.537 119.070 -0.141 0.000 2.421 200 H HA -0.125 4.431 4.556 0.000 0.000 0.298 200 H C 1.392 176.697 175.328 -0.039 0.000 1.087 200 H CA 1.565 57.522 56.048 -0.152 0.000 1.330 200 H CB 0.144 29.759 29.762 -0.245 0.000 1.388 200 H HN 0.358 nan 8.280 nan 0.000 0.526 201 Y N 0.587 121.010 120.300 0.205 0.000 2.529 201 Y HA 0.064 4.614 4.550 0.000 0.000 0.290 201 Y C 1.581 177.554 175.900 0.122 0.000 1.177 201 Y CA 0.018 58.205 58.100 0.145 0.000 1.305 201 Y CB 0.109 38.639 38.460 0.117 0.000 1.047 201 Y HN 0.261 nan 8.280 nan 0.000 0.522 202 E N -1.259 119.059 120.200 0.196 0.000 2.539 202 E HA 0.226 4.576 4.350 0.000 0.000 0.215 202 E C 1.460 178.115 176.600 0.093 0.000 0.965 202 E CA 0.437 56.920 56.400 0.139 0.000 1.019 202 E CB 0.578 30.343 29.700 0.109 0.000 1.059 202 E HN 0.400 nan 8.360 nan 0.000 0.496 203 G N 2.529 111.378 108.800 0.081 0.000 2.148 203 G HA2 -0.351 3.609 3.960 0.000 0.000 0.254 203 G HA3 -0.351 3.609 3.960 0.000 0.000 0.254 203 G C 0.921 175.818 174.900 -0.006 0.000 0.981 203 G CA 0.651 45.777 45.100 0.044 0.000 0.670 203 G HN 0.238 nan 8.290 nan 0.000 0.528 204 R N -0.122 120.358 120.500 -0.033 0.000 2.362 204 R HA 0.598 4.938 4.340 0.000 0.000 0.227 204 R C 0.943 177.175 176.300 -0.114 0.000 0.905 204 R CA 0.851 56.927 56.100 -0.039 0.000 1.067 204 R CB 0.258 30.557 30.300 -0.002 0.000 1.078 204 R HN 0.637 nan 8.270 nan 0.000 0.516 205 A N 0.495 123.150 122.820 -0.275 0.000 2.386 205 A HA 0.572 4.892 4.320 0.000 0.000 0.311 205 A C -0.780 176.432 177.584 -0.621 0.000 1.068 205 A CA -0.665 51.026 52.037 -0.575 0.000 0.743 205 A CB 1.519 20.053 19.000 -0.776 0.000 1.258 205 A HN 0.047 nan 8.150 nan 0.000 0.429 206 V N -0.676 118.907 119.914 -0.552 0.000 2.769 206 V HA 0.875 4.995 4.120 0.000 0.000 0.312 206 V C -0.264 175.664 176.094 -0.275 0.000 1.061 206 V CA -0.456 61.668 62.300 -0.294 0.000 0.931 206 V CB 1.580 33.286 31.823 -0.194 0.000 1.010 206 V HN 0.737 nan 8.190 nan 0.000 0.433 207 T N 5.940 120.454 114.554 -0.067 0.000 2.758 207 T HA 0.748 5.098 4.350 0.000 0.000 0.285 207 T C -0.219 174.366 174.700 -0.192 0.000 0.981 207 T CA -0.146 61.877 62.100 -0.129 0.000 0.965 207 T CB 0.658 69.391 68.868 -0.224 0.000 0.927 207 T HN 0.962 nan 8.240 nan 0.000 0.448 208 I N 0.362 120.806 120.570 -0.210 0.000 2.934 208 I HA 1.015 5.185 4.170 0.000 0.000 0.306 208 I C -0.620 175.294 176.117 -0.339 0.000 1.110 208 I CA -1.260 59.880 61.300 -0.267 0.000 1.019 208 I CB 2.058 39.874 38.000 -0.308 0.000 1.227 208 I HN 0.689 nan 8.210 nan 0.000 0.434 209 A N 2.098 124.701 122.820 -0.362 0.000 2.733 209 A HA 0.885 5.205 4.320 0.000 0.000 0.299 209 A C -0.469 176.932 177.584 -0.305 0.000 1.252 209 A CA -0.057 51.655 52.037 -0.542 0.000 0.677 209 A CB 1.119 19.921 19.000 -0.330 0.000 1.361 209 A HN 0.923 nan 8.150 nan 0.000 0.528 210 T N -1.875 112.588 114.554 -0.152 0.000 2.952 210 T HA 0.518 4.868 4.350 0.000 0.000 0.286 210 T C 1.107 175.790 174.700 -0.027 0.000 1.024 210 T CA 0.300 62.367 62.100 -0.055 0.000 1.029 210 T CB 1.328 70.168 68.868 -0.045 0.000 1.094 210 T HN 1.495 nan 8.240 nan 0.000 0.515 211 S N 0.321 116.001 115.700 -0.033 0.000 2.402 211 S HA -0.138 4.332 4.470 0.000 0.000 0.229 211 S C 1.336 175.925 174.600 -0.018 0.000 1.021 211 S CA 1.093 59.278 58.200 -0.024 0.000 0.974 211 S CB -0.673 62.515 63.200 -0.019 0.000 0.800 211 S HN 0.906 nan 8.310 nan 0.000 0.484 212 D N 0.387 120.768 120.400 -0.033 0.000 2.340 212 D HA 0.040 4.680 4.640 0.000 0.000 0.220 212 D C 0.554 176.831 176.300 -0.037 0.000 1.039 212 D CA -0.114 53.860 54.000 -0.044 0.000 0.866 212 D CB -0.424 40.329 40.800 -0.078 0.000 0.913 212 D HN 0.076 nan 8.370 nan 0.000 0.523 213 R N 0.211 120.716 120.500 0.008 0.000 3.875 213 R HA -0.167 4.173 4.340 0.000 0.000 0.321 213 R C -0.634 175.638 176.300 -0.046 0.000 1.196 213 R CA 0.823 56.953 56.100 0.049 0.000 0.868 213 R CB -2.850 27.462 30.300 0.020 0.000 1.333 213 R HN 0.351 nan 8.270 nan 0.000 0.522 214 D N 1.384 121.733 120.400 -0.085 0.000 2.435 214 D HA 0.076 4.716 4.640 0.000 0.000 0.230 214 D C 1.297 177.348 176.300 -0.415 0.000 1.215 214 D CA 0.053 53.925 54.000 -0.213 0.000 0.947 214 D CB 0.395 41.057 40.800 -0.230 0.000 1.048 214 D HN 0.227 nan 8.370 nan 0.000 0.512 215 Q N 1.147 120.525 119.800 -0.703 0.000 2.248 215 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 215 Q C 1.812 177.450 176.000 -0.603 0.000 0.984 215 Q CA 1.435 56.515 55.803 -1.206 0.000 0.875 215 Q CB -0.033 28.286 28.738 -0.699 0.000 0.910 215 Q HN 0.533 nan 8.270 nan 0.000 0.433 216 S N 0.393 115.903 115.700 -0.317 0.000 2.447 216 S HA -0.072 4.398 4.470 0.000 0.000 0.233 216 S C 1.585 176.140 174.600 -0.075 0.000 1.006 216 S CA 0.634 58.748 58.200 -0.144 0.000 0.957 216 S CB 0.015 63.149 63.200 -0.109 0.000 0.773 216 S HN 0.260 nan 8.310 nan 0.000 0.507 217 K N -0.420 119.906 120.400 -0.123 0.000 2.418 217 K HA 0.083 4.403 4.320 0.000 0.000 0.195 217 K C 1.223 177.926 176.600 0.172 0.000 1.035 217 K CA 0.386 56.637 56.287 -0.060 0.000 1.003 217 K CB -0.192 32.038 32.500 -0.451 0.000 0.793 217 K HN 0.371 nan 8.250 nan 0.000 0.494 218 Y N 0.906 121.142 120.300 -0.107 0.000 2.181 218 Y HA -0.115 4.435 4.550 0.000 0.000 0.288 218 Y C 2.609 178.319 175.900 -0.317 0.000 1.146 218 Y CA 0.996 58.958 58.100 -0.230 0.000 1.164 218 Y CB -1.265 37.011 38.460 -0.307 0.000 0.982 218 Y HN 0.115 nan 8.280 nan 0.000 0.515 219 G N -0.608 108.225 108.800 0.055 0.000 2.440 219 G HA2 -0.311 3.649 3.960 0.000 0.000 0.218 219 G HA3 -0.311 3.649 3.960 0.000 0.000 0.218 219 G C 1.745 176.720 174.900 0.124 0.000 1.154 219 G CA 1.260 46.458 45.100 0.164 0.000 0.767 219 G HN 0.296 nan 8.290 nan 0.000 0.552 220 M N -0.000 119.711 119.600 0.185 0.000 2.132 220 M HA 0.163 4.643 4.480 0.000 0.000 0.263 220 M C 2.224 178.652 176.300 0.215 0.000 1.065 220 M CA 0.944 56.391 55.300 0.244 0.000 1.122 220 M CB -0.645 32.224 32.600 0.448 0.000 1.365 220 M HN 0.166 nan 8.290 nan 0.000 0.411 221 L N 0.452 121.822 121.223 0.245 0.000 2.012 221 L HA -0.112 4.228 4.340 0.000 0.000 0.210 221 L C 2.315 179.161 176.870 -0.039 0.000 1.073 221 L CA 2.348 57.264 54.840 0.127 0.000 0.748 221 L CB -1.315 40.752 42.059 0.013 0.000 0.891 221 L HN 0.356 nan 8.230 nan 0.000 0.431 222 A N -0.399 122.355 122.820 -0.111 0.000 1.873 222 A HA -0.310 4.010 4.320 0.000 0.000 0.218 222 A C 2.438 179.985 177.584 -0.062 0.000 1.193 222 A CA 2.117 54.069 52.037 -0.142 0.000 0.629 222 A CB -0.725 18.170 19.000 -0.175 0.000 0.826 222 A HN 0.492 nan 8.150 nan 0.000 0.447 223 R N 0.162 120.659 120.500 -0.005 0.000 2.083 223 R HA -0.062 4.278 4.340 0.000 0.000 0.237 223 R C 1.883 178.180 176.300 -0.005 0.000 1.137 223 R CA 1.916 58.022 56.100 0.010 0.000 0.951 223 R CB -1.005 29.317 30.300 0.037 0.000 0.851 223 R HN 0.530 nan 8.270 nan 0.000 0.434 224 L N -0.184 121.031 121.223 -0.013 0.000 2.131 224 L HA -0.083 4.257 4.340 0.000 0.000 0.210 224 L C 2.496 179.378 176.870 0.020 0.000 1.092 224 L CA 1.303 56.128 54.840 -0.025 0.000 0.759 224 L CB -0.667 41.356 42.059 -0.060 0.000 0.903 224 L HN 0.331 nan 8.230 nan 0.000 0.435 225 A N -0.220 122.600 122.820 -0.000 0.000 1.933 225 A HA -0.121 4.199 4.320 0.000 0.000 0.218 225 A C 2.336 180.027 177.584 0.178 0.000 1.175 225 A CA 1.608 53.679 52.037 0.057 0.000 0.628 225 A CB -0.693 18.160 19.000 -0.244 0.000 0.814 225 A HN 0.190 nan 8.150 nan 0.000 0.444 226 V N 0.303 120.255 119.914 0.064 0.000 2.261 226 V HA -0.227 3.893 4.120 0.000 0.000 0.246 226 V C 2.571 178.706 176.094 0.068 0.000 1.047 226 V CA 2.122 64.465 62.300 0.071 0.000 1.015 226 V CB -0.821 31.016 31.823 0.024 0.000 0.642 226 V HN 0.489 nan 8.190 nan 0.000 0.446 227 E N 0.747 120.970 120.200 0.038 0.000 2.070 227 E HA -0.215 4.135 4.350 0.000 0.000 0.197 227 E C 2.251 178.866 176.600 0.024 0.000 1.004 227 E CA 1.692 58.102 56.400 0.016 0.000 0.805 227 E CB -0.748 28.945 29.700 -0.011 0.000 0.744 227 E HN 0.583 nan 8.360 nan 0.000 0.451 228 A N -0.085 122.770 122.820 0.057 0.000 2.259 228 A HA 0.131 4.451 4.320 0.000 0.000 0.212 228 A C 1.599 179.176 177.584 -0.012 0.000 1.178 228 A CA 1.357 53.423 52.037 0.048 0.000 0.734 228 A CB -0.484 18.590 19.000 0.124 0.000 0.774 228 A HN 0.324 nan 8.150 nan 0.000 0.481 229 G N -2.269 106.548 108.800 0.029 0.000 2.142 229 G HA2 -0.220 3.740 3.960 0.000 0.000 0.225 229 G HA3 -0.220 3.740 3.960 0.000 0.000 0.225 229 G C -0.088 174.773 174.900 -0.065 0.000 1.015 229 G CA -0.143 44.942 45.100 -0.025 0.000 0.716 229 G HN 0.295 nan 8.290 nan 0.000 0.508 230 F N 1.048 120.989 119.950 -0.015 0.000 2.518 230 F HA 0.265 4.792 4.527 0.000 0.000 0.359 230 F C 1.649 177.465 175.800 0.027 0.000 1.118 230 F CA 0.249 58.244 58.000 -0.008 0.000 1.287 230 F CB 0.663 39.643 39.000 -0.033 0.000 1.132 230 F HN 0.055 nan 8.300 nan 0.000 0.587 231 D N 1.443 121.979 120.400 0.225 0.000 2.269 231 D HA -0.130 4.510 4.640 0.000 0.000 0.208 231 D C -0.368 176.116 176.300 0.307 0.000 0.963 231 D CA 1.239 55.355 54.000 0.193 0.000 0.864 231 D CB 0.186 41.066 40.800 0.132 0.000 0.936 231 D HN 0.499 nan 8.370 nan 0.000 0.505 232 W N 0.697 122.055 121.300 0.096 0.000 3.775 232 W HA 0.281 4.941 4.660 0.000 0.000 0.315 232 W C -1.876 174.690 176.519 0.080 0.000 1.169 232 W CA -0.532 56.855 57.345 0.070 0.000 1.266 232 W CB 0.712 30.193 29.460 0.035 0.000 1.269 232 W HN -0.463 nan 8.180 nan 0.000 0.471 233 V N 4.593 124.274 119.914 -0.388 0.000 2.628 233 V HA 0.765 4.885 4.120 0.000 0.000 0.306 233 V C -0.511 175.182 176.094 -0.669 0.000 1.045 233 V CA -0.838 61.234 62.300 -0.380 0.000 0.905 233 V CB 1.840 33.522 31.823 -0.236 0.000 0.997 233 V HN 0.406 nan 8.190 nan 0.000 0.436 234 S N 2.849 118.294 115.700 -0.426 0.000 2.672 234 S HA 0.437 4.908 4.470 0.000 0.000 0.291 234 S C -1.298 173.259 174.600 -0.073 0.000 1.145 234 S CA -0.436 57.516 58.200 -0.414 0.000 1.013 234 S CB 0.844 63.693 63.200 -0.584 0.000 1.017 234 S HN 0.639 nan 8.310 nan 0.000 0.487 235 Y N 6.440 126.643 120.300 -0.161 0.000 2.636 235 Y HA 0.321 4.871 4.550 0.000 0.000 0.334 235 Y C 0.989 176.844 175.900 -0.074 0.000 1.286 235 Y CA -0.691 57.358 58.100 -0.085 0.000 1.688 235 Y CB -0.624 37.798 38.460 -0.064 0.000 1.662 235 Y HN 0.539 nan 8.280 nan 0.000 0.465 236 V N 1.663 121.689 119.914 0.186 0.000 2.548 236 V HA -0.044 4.076 4.120 0.000 0.000 0.249 236 V C 0.998 177.104 176.094 0.020 0.000 1.055 236 V CA 1.320 63.665 62.300 0.074 0.000 1.065 236 V CB -0.767 31.107 31.823 0.084 0.000 0.681 236 V HN 0.661 nan 8.190 nan 0.000 0.462 237 S N -1.498 114.216 115.700 0.022 0.000 2.615 237 S HA 0.425 4.895 4.470 0.000 0.000 0.269 237 S C 0.336 175.031 174.600 0.158 0.000 1.161 237 S CA -0.866 57.316 58.200 -0.029 0.000 0.817 237 S CB 1.625 64.687 63.200 -0.230 0.000 1.131 237 S HN 0.010 nan 8.310 nan 0.000 0.467 238 R N 0.501 121.067 120.500 0.110 0.000 2.189 238 R HA 0.118 4.459 4.340 0.000 0.000 0.223 238 R C 2.035 178.441 176.300 0.176 0.000 1.092 238 R CA 0.665 56.866 56.100 0.168 0.000 0.989 238 R CB -0.449 29.870 30.300 0.032 0.000 0.876 238 R HN 0.611 nan 8.270 nan 0.000 0.457 239 R N 0.348 120.911 120.500 0.105 0.000 2.090 239 R HA -0.039 4.301 4.340 0.000 0.000 0.228 239 R C 0.617 177.140 176.300 0.372 0.000 1.110 239 R CA 1.103 57.322 56.100 0.198 0.000 0.973 239 R CB 0.152 30.537 30.300 0.142 0.000 0.869 239 R HN 0.461 nan 8.270 nan 0.000 0.440 240 H N -2.748 116.442 119.070 0.200 0.000 2.987 240 H HA 0.224 4.780 4.556 0.000 0.000 0.316 240 H C -1.216 174.039 175.328 -0.122 0.000 1.380 240 H CA -0.949 55.047 56.048 -0.086 0.000 1.160 240 H CB 0.786 30.511 29.762 -0.063 0.000 1.865 240 H HN -0.236 nan 8.280 nan 0.000 0.521 241 I N 1.939 122.450 120.570 -0.099 0.000 2.460 241 I HA 0.205 4.375 4.170 0.000 0.000 0.298 241 I C -0.363 175.776 176.117 0.036 0.000 0.989 241 I CA -0.689 60.539 61.300 -0.120 0.000 1.173 241 I CB 1.100 38.901 38.000 -0.332 0.000 1.338 241 I HN 0.612 nan 8.210 nan 0.000 0.456 242 Y N 5.066 125.337 120.300 -0.048 0.000 2.330 242 Y HA 0.519 5.069 4.550 0.000 0.000 0.336 242 Y C -0.508 175.284 175.900 -0.180 0.000 1.036 242 Y CA -0.200 57.877 58.100 -0.039 0.000 1.125 242 Y CB 1.291 39.798 38.460 0.079 0.000 1.194 242 Y HN 0.611 nan 8.280 nan 0.000 0.469 243 C N 3.748 122.637 119.300 -0.685 0.000 2.779 243 C HA 0.879 5.339 4.460 0.000 0.000 0.314 243 C C -0.577 174.057 174.990 -0.593 0.000 1.231 243 C CA -0.714 57.932 59.018 -0.620 0.000 1.652 243 C CB 1.156 28.227 27.740 -1.115 0.000 2.198 243 C HN 0.927 nan 8.230 nan 0.000 0.483 244 S N 0.126 115.785 115.700 -0.068 0.000 2.596 244 S HA 0.898 5.368 4.470 0.000 0.000 0.270 244 S C -1.016 173.734 174.600 0.250 0.000 1.155 244 S CA -0.531 57.708 58.200 0.065 0.000 0.827 244 S CB 1.077 64.346 63.200 0.115 0.000 1.130 244 S HN 1.721 nan 8.310 nan 0.000 0.467 245 V N -0.839 119.158 119.914 0.139 0.000 3.074 245 V HA 0.745 4.865 4.120 0.000 0.000 0.314 245 V C -0.212 175.909 176.094 0.045 0.000 1.117 245 V CA -1.316 61.037 62.300 0.089 0.000 1.014 245 V CB 1.321 33.152 31.823 0.014 0.000 1.057 245 V HN 1.246 nan 8.190 nan 0.000 0.438 246 K N 0.000 120.418 120.400 0.031 0.000 2.780 246 K HA 0.000 4.320 4.320 0.000 0.000 0.191 246 K CA 0.000 56.299 56.287 0.020 0.000 0.838 246 K CB 0.000 32.512 32.500 0.020 0.000 1.064 246 K HN 0.000 nan 8.250 nan 0.000 0.543