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 1wyk_1_B DATA FIRST_RESID 113 DATA SEQUENCE MRLFDVKNED GDVIGHALAM EGKVMKPLHV KGTIDHPVLS KLKFTKSSAY DATA SEQUENCE DMEFAQLPVN MRSEAFTYTS EHPEGFYNWH HGAVQYSGGR FTIPRGVGGR DATA SEQUENCE GDSGRPIMDN SGRVVAIVLG GADEGTRTAL SVVTWNSKGK TIKTTPEGTE DATA SEQUENCE EW 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 113 M HA 0.000 nan 4.480 nan 0.000 0.227 113 M C 0.000 176.201 176.300 -0.166 0.000 1.140 113 M CA 0.000 55.258 55.300 -0.070 0.000 0.988 113 M CB 0.000 32.644 32.600 0.074 0.000 1.302 114 R N 0.704 120.950 120.500 -0.423 0.000 2.469 114 R HA 0.316 nan 4.340 nan 0.000 0.250 114 R C -1.709 174.318 176.300 -0.455 0.000 0.909 114 R CA -0.116 55.734 56.100 -0.417 0.000 1.050 114 R CB 1.639 31.487 30.300 -0.753 0.000 1.256 114 R HN 0.257 8.285 8.270 -0.403 0.000 0.550 115 L N -1.353 119.434 121.223 -0.727 0.000 2.346 115 L HA 0.526 nan 4.340 nan 0.000 0.274 115 L C -1.329 174.996 176.870 -0.909 0.000 1.007 115 L CA -1.011 53.547 54.840 -0.469 0.000 0.818 115 L CB 2.013 44.014 42.059 -0.097 0.000 1.284 115 L HN -0.618 7.179 8.230 -0.722 0.000 0.424 116 F N 0.401 120.446 119.950 0.159 0.000 2.613 116 F HA 0.256 nan 4.527 nan 0.000 0.310 116 F C -1.460 174.407 175.800 0.113 0.000 1.085 116 F CA -1.387 56.690 58.000 0.127 0.000 0.945 116 F CB 3.816 42.875 39.000 0.098 0.000 1.298 116 F HN 0.826 9.197 8.300 0.119 0.000 0.455 117 D N 0.925 121.454 120.400 0.216 0.000 2.283 117 D HA 0.487 nan 4.640 nan 0.000 0.248 117 D C -1.427 174.867 176.300 -0.011 0.000 1.072 117 D CA 0.061 54.051 54.000 -0.016 0.000 0.929 117 D CB 1.544 42.323 40.800 -0.035 0.000 1.182 117 D HN 0.353 8.878 8.370 0.258 0.000 0.433 118 V N 0.983 120.821 119.914 -0.127 0.000 2.409 118 V HA 0.498 nan 4.120 nan 0.000 0.291 118 V C -1.272 174.767 176.094 -0.092 0.000 1.020 118 V CA -1.171 61.081 62.300 -0.080 0.000 0.848 118 V CB 1.622 33.394 31.823 -0.084 0.000 0.990 118 V HN 0.240 8.261 8.190 -0.281 0.000 0.430 119 K N 6.061 126.427 120.400 -0.057 0.000 2.208 119 K HA 0.773 nan 4.320 nan 0.000 0.247 119 K C -1.240 175.337 176.600 -0.038 0.000 0.953 119 K CA -1.900 54.360 56.287 -0.045 0.000 0.837 119 K CB 2.643 35.127 32.500 -0.028 0.000 1.131 119 K HN 0.658 8.881 8.250 -0.045 0.000 0.431 120 N N 2.154 120.837 118.700 -0.028 0.000 2.476 120 N HA 0.060 nan 4.740 nan 0.000 0.287 120 N C 1.192 176.691 175.510 -0.018 0.000 1.262 120 N CA -1.520 51.517 53.050 -0.022 0.000 0.980 120 N CB 0.338 38.817 38.487 -0.012 0.000 1.163 120 N HN 0.567 8.931 8.380 -0.026 0.000 0.592 121 E N -2.334 117.857 120.200 -0.015 0.000 2.331 121 E HA -0.237 nan 4.350 nan 0.000 0.199 121 E C 0.058 176.653 176.600 -0.009 0.000 1.008 121 E CA 2.933 59.326 56.400 -0.012 0.000 0.843 121 E CB -0.782 28.912 29.700 -0.010 0.000 0.761 121 E HN 0.452 8.804 8.360 -0.013 0.000 0.507 122 D N -1.738 118.657 120.400 -0.008 0.000 2.339 122 D HA -0.008 nan 4.640 nan 0.000 0.217 122 D C 0.821 177.118 176.300 -0.006 0.000 1.050 122 D CA -0.231 53.766 54.000 -0.005 0.000 0.856 122 D CB -0.074 40.724 40.800 -0.003 0.000 0.922 122 D HN -0.646 7.831 8.370 -0.008 -0.111 0.518 123 G N 0.312 109.107 108.800 -0.009 0.000 2.159 123 G HA2 -0.488 nan 3.960 nan 0.000 0.256 123 G HA3 -0.488 nan 3.960 nan 0.000 0.256 123 G C -0.577 174.317 174.900 -0.010 0.000 0.977 123 G CA 0.164 45.259 45.100 -0.008 0.000 0.652 123 G HN -0.031 8.117 8.290 -0.011 0.136 0.531 124 D N 1.240 121.633 120.400 -0.011 0.000 2.304 124 D HA 0.154 nan 4.640 nan 0.000 0.247 124 D C -0.788 175.497 176.300 -0.026 0.000 1.089 124 D CA 0.427 54.419 54.000 -0.013 0.000 0.910 124 D CB 1.842 42.638 40.800 -0.007 0.000 1.199 124 D HN -0.115 8.484 8.370 -0.011 -0.236 0.426 125 V N 1.811 121.704 119.914 -0.035 0.000 2.432 125 V HA 0.268 nan 4.120 nan 0.000 0.271 125 V C 0.311 176.365 176.094 -0.067 0.000 1.046 125 V CA 0.499 62.753 62.300 -0.077 0.000 0.945 125 V CB -0.254 31.512 31.823 -0.095 0.000 0.992 125 V HN 0.359 8.536 8.190 -0.023 0.000 0.471 126 I N 0.821 121.345 120.570 -0.078 0.000 4.082 126 I HA 0.601 nan 4.170 nan 0.000 0.337 126 I C -0.862 175.239 176.117 -0.026 0.000 1.352 126 I CA -1.131 60.152 61.300 -0.028 0.000 1.097 126 I CB 1.006 39.001 38.000 -0.007 0.000 1.048 126 I HN 0.828 8.980 8.210 -0.098 0.000 0.393 127 G N -1.481 107.231 108.800 -0.145 0.000 2.427 127 G HA2 0.292 nan 3.960 nan 0.000 0.306 127 G HA3 0.292 nan 3.960 nan 0.000 0.306 127 G C -3.155 171.497 174.900 -0.413 0.000 1.280 127 G CA 0.632 45.670 45.100 -0.103 0.000 0.837 127 G HN -0.739 7.405 8.290 -0.243 0.000 0.482 128 H N -1.040 118.072 119.070 0.071 0.000 2.961 128 H HA 0.659 nan 4.556 nan 0.000 0.371 128 H C -1.469 173.935 175.328 0.126 0.000 1.190 128 H CA -0.992 55.111 56.048 0.092 0.000 1.138 128 H CB 4.156 33.962 29.762 0.074 0.000 1.816 128 H HN -0.211 8.168 8.280 0.166 0.000 0.551 129 A N -0.068 122.935 122.820 0.305 0.000 2.479 129 A HA 0.882 nan 4.320 nan 0.000 0.296 129 A C -2.589 175.253 177.584 0.431 0.000 1.121 129 A CA -1.331 50.900 52.037 0.323 0.000 0.743 129 A CB 3.286 22.459 19.000 0.288 0.000 1.323 129 A HN 1.024 9.378 8.150 0.340 0.000 0.415 130 L N -6.117 115.362 121.223 0.427 0.000 2.469 130 L HA 0.900 nan 4.340 nan 0.000 0.256 130 L C -2.354 174.788 176.870 0.454 0.000 1.006 130 L CA -1.153 53.959 54.840 0.453 0.000 0.832 130 L CB 3.638 45.903 42.059 0.343 0.000 1.421 130 L HN 0.384 8.833 8.230 0.364 0.000 0.410 131 A N -0.773 122.334 122.820 0.478 0.000 2.252 131 A HA 0.881 nan 4.320 nan 0.000 0.309 131 A C -2.260 175.491 177.584 0.278 0.000 1.285 131 A CA -1.113 51.115 52.037 0.319 0.000 0.900 131 A CB 0.796 19.965 19.000 0.282 0.000 1.157 131 A HN 0.766 9.094 8.150 0.467 0.101 0.536 132 M N 4.659 124.371 119.600 0.186 0.000 2.365 132 M HA 0.257 nan 4.480 nan 0.000 0.287 132 M C -1.300 175.011 176.300 0.018 0.000 1.154 132 M CA 0.117 55.509 55.300 0.152 0.000 0.941 132 M CB 4.157 36.865 32.600 0.179 0.000 1.704 132 M HN 0.897 9.270 8.290 0.139 0.000 0.479 133 E N 4.638 124.839 120.200 0.002 0.000 2.228 133 E HA -0.431 nan 4.350 nan 0.000 0.213 133 E C -0.256 176.304 176.600 -0.067 0.000 1.282 133 E CA 1.452 57.816 56.400 -0.060 0.000 0.707 133 E CB -2.525 27.082 29.700 -0.156 0.000 1.150 133 E HN 0.641 9.032 8.360 0.052 0.000 0.362 134 G N -5.950 102.832 108.800 -0.031 0.000 2.184 134 G HA2 -0.522 nan 3.960 nan 0.000 0.264 134 G HA3 -0.522 nan 3.960 nan 0.000 0.264 134 G C -1.167 173.718 174.900 -0.026 0.000 0.975 134 G CA 0.486 45.568 45.100 -0.030 0.000 0.642 134 G HN 0.554 8.837 8.290 -0.012 0.000 0.536 135 K N -2.106 118.286 120.400 -0.013 0.000 2.444 135 K HA 0.882 nan 4.320 nan 0.000 0.252 135 K C -2.632 174.004 176.600 0.060 0.000 0.993 135 K CA -1.699 54.596 56.287 0.014 0.000 0.847 135 K CB 4.443 36.957 32.500 0.024 0.000 1.340 135 K HN -0.453 7.608 8.250 -0.014 0.181 0.446 136 V N 0.743 120.702 119.914 0.075 0.000 2.459 136 V HA 0.864 nan 4.120 nan 0.000 0.295 136 V C -2.106 174.144 176.094 0.260 0.000 1.029 136 V CA -2.396 59.991 62.300 0.145 0.000 0.874 136 V CB 1.961 33.815 31.823 0.052 0.000 0.985 136 V HN 0.408 8.619 8.190 0.034 0.000 0.438 137 M N 5.764 125.539 119.600 0.293 0.000 2.550 137 M HA 0.960 nan 4.480 nan 0.000 0.292 137 M C -2.311 174.161 176.300 0.287 0.000 1.221 137 M CA -1.190 54.313 55.300 0.338 0.000 0.873 137 M CB 3.943 36.733 32.600 0.316 0.000 1.727 137 M HN 0.922 9.379 8.290 0.279 0.000 0.459 138 K N -2.596 117.955 120.400 0.253 0.000 2.509 138 K HA 0.724 nan 4.320 nan 0.000 0.266 138 K C -3.071 173.599 176.600 0.116 0.000 0.987 138 K CA -2.833 53.547 56.287 0.156 0.000 0.868 138 K CB 1.298 33.842 32.500 0.073 0.000 1.421 138 K HN 0.854 9.281 8.250 0.295 0.000 0.444 139 P HA 0.047 nan 4.420 nan 0.000 0.271 139 P C -0.176 177.078 177.300 -0.075 0.000 1.220 139 P CA -0.195 62.889 63.100 -0.027 0.000 0.768 139 P CB 0.024 31.584 31.700 -0.234 0.000 0.848 140 L N 5.195 126.440 121.223 0.037 0.000 2.127 140 L HA -0.338 nan 4.340 nan 0.000 0.211 140 L C 0.893 177.773 176.870 0.017 0.000 1.089 140 L CA 2.539 57.401 54.840 0.037 0.000 0.757 140 L CB 0.161 42.274 42.059 0.091 0.000 0.899 140 L HN 0.383 8.638 8.230 0.108 0.039 0.434 141 H N -4.283 114.812 119.070 0.041 0.000 2.521 141 H HA -0.148 nan 4.556 nan 0.000 0.286 141 H C 0.534 175.882 175.328 0.033 0.000 1.034 141 H CA 1.627 57.694 56.048 0.033 0.000 1.278 141 H CB -0.488 29.295 29.762 0.035 0.000 1.386 141 H HN -0.334 8.220 8.280 0.114 -0.206 0.567 142 V N 3.393 123.146 119.914 -0.268 0.000 2.356 142 V HA -0.065 nan 4.120 nan 0.000 0.258 142 V C -0.787 175.259 176.094 -0.080 0.000 1.065 142 V CA 0.015 62.222 62.300 -0.154 0.000 0.935 142 V CB -1.223 30.480 31.823 -0.200 0.000 1.061 142 V HN -0.472 7.445 8.190 -0.363 0.055 0.484 143 K N 9.469 129.851 120.400 -0.030 0.000 2.219 143 K HA 0.267 nan 4.320 nan 0.000 0.280 143 K C -0.479 176.092 176.600 -0.048 0.000 1.104 143 K CA -1.192 55.073 56.287 -0.037 0.000 0.925 143 K CB -1.731 30.763 32.500 -0.010 0.000 1.261 143 K HN 0.103 8.356 8.250 0.005 0.000 0.445 144 G N 0.912 109.666 108.800 -0.077 0.000 2.570 144 G HA2 0.312 nan 3.960 nan 0.000 0.310 144 G HA3 0.312 nan 3.960 nan 0.000 0.310 144 G C -1.870 172.969 174.900 -0.101 0.000 1.266 144 G CA 0.183 45.239 45.100 -0.073 0.000 0.825 144 G HN -0.654 7.575 8.290 -0.102 0.000 0.483 145 T N 2.834 117.338 114.554 -0.082 0.000 2.807 145 T HA 0.412 nan 4.350 nan 0.000 0.279 145 T C -0.084 174.577 174.700 -0.064 0.000 0.993 145 T CA -0.529 61.519 62.100 -0.087 0.000 0.970 145 T CB 1.824 70.661 68.868 -0.053 0.000 0.950 145 T HN 0.286 8.489 8.240 -0.062 0.000 0.441 146 I N 4.333 124.858 120.570 -0.074 0.000 2.618 146 I HA -0.160 nan 4.170 nan 0.000 0.284 146 I C -0.317 175.822 176.117 0.037 0.000 1.146 146 I CA 0.852 62.145 61.300 -0.012 0.000 1.425 146 I CB 0.542 38.527 38.000 -0.024 0.000 1.383 146 I HN 0.450 8.583 8.210 -0.127 0.000 0.562 147 D N 10.016 130.467 120.400 0.085 0.000 2.551 147 D HA -0.058 nan 4.640 nan 0.000 0.223 147 D C -1.865 174.545 176.300 0.184 0.000 1.144 147 D CA -0.056 54.004 54.000 0.100 0.000 1.025 147 D CB -1.132 39.722 40.800 0.089 0.000 1.085 147 D HN 0.396 8.726 8.370 0.102 0.102 0.506 148 H N 4.106 123.182 119.070 0.010 0.000 3.137 148 H HA 0.209 nan 4.556 nan 0.000 0.336 148 H C -1.664 173.650 175.328 -0.023 0.000 1.055 148 H CA -0.978 55.065 56.048 -0.009 0.000 1.349 148 H CB 2.885 32.569 29.762 -0.131 0.000 1.939 148 H HN -0.483 7.819 8.280 0.103 0.040 0.487 149 P HA -0.236 nan 4.420 nan 0.000 0.216 149 P C 0.257 177.563 177.300 0.010 0.000 1.153 149 P CA 2.559 65.590 63.100 -0.115 0.000 0.858 149 P CB 0.331 31.921 31.700 -0.183 0.000 0.789 150 V N -3.152 116.843 119.914 0.134 0.000 2.341 150 V HA -0.121 nan 4.120 nan 0.000 0.240 150 V C 2.507 178.688 176.094 0.144 0.000 1.035 150 V CA 2.907 65.306 62.300 0.165 0.000 1.033 150 V CB 0.071 32.012 31.823 0.197 0.000 0.678 150 V HN -0.774 7.472 8.190 0.093 0.000 0.464 151 L N -1.174 120.152 121.223 0.173 0.000 2.081 151 L HA -0.450 nan 4.340 nan 0.000 0.212 151 L C 2.351 179.318 176.870 0.161 0.000 1.080 151 L CA 3.231 58.072 54.840 0.002 0.000 0.754 151 L CB -0.700 41.167 42.059 -0.320 0.000 0.893 151 L HN -0.532 7.990 8.230 0.488 0.000 0.433 152 S N -2.377 113.403 115.700 0.134 0.000 2.469 152 S HA -0.237 nan 4.470 nan 0.000 0.238 152 S C 1.297 175.986 174.600 0.149 0.000 0.998 152 S CA 2.388 60.656 58.200 0.114 0.000 0.957 152 S CB -0.114 63.115 63.200 0.049 0.000 0.764 152 S HN -0.294 8.079 8.310 0.131 0.015 0.514 153 K N -1.268 119.215 120.400 0.137 0.000 2.373 153 K HA 0.120 nan 4.320 nan 0.000 0.202 153 K C -0.385 176.275 176.600 0.099 0.000 1.025 153 K CA -1.077 55.272 56.287 0.104 0.000 1.115 153 K CB 0.136 32.669 32.500 0.055 0.000 0.858 153 K HN -0.247 7.905 8.250 0.119 0.170 0.525 154 L N -1.050 120.247 121.223 0.122 0.000 2.479 154 L HA -0.015 nan 4.340 nan 0.000 0.249 154 L C -0.781 176.057 176.870 -0.053 0.000 1.178 154 L CA -0.814 53.981 54.840 -0.074 0.000 0.811 154 L CB 0.775 42.634 42.059 -0.332 0.000 1.187 154 L HN -0.794 7.518 8.230 0.238 0.060 0.480 155 K N 1.199 121.490 120.400 -0.181 0.000 2.262 155 K HA -0.003 nan 4.320 nan 0.000 0.282 155 K C -1.075 175.371 176.600 -0.256 0.000 1.066 155 K CA -0.387 55.842 56.287 -0.097 0.000 0.901 155 K CB 0.461 32.913 32.500 -0.081 0.000 1.089 155 K HN 0.169 8.287 8.250 -0.221 0.000 0.476 156 F N 4.043 123.926 119.950 -0.112 0.000 2.422 156 F HA 0.310 nan 4.527 nan 0.000 0.333 156 F C -0.011 175.625 175.800 -0.273 0.000 1.095 156 F CA -0.740 57.147 58.000 -0.188 0.000 1.038 156 F CB 1.770 40.683 39.000 -0.144 0.000 1.156 156 F HN 0.092 8.560 8.300 0.280 0.000 0.483 157 T N 5.863 120.187 114.554 -0.384 0.000 2.859 157 T HA 0.367 nan 4.350 nan 0.000 0.281 157 T C -1.441 172.922 174.700 -0.561 0.000 1.005 157 T CA -0.721 61.075 62.100 -0.506 0.000 1.025 157 T CB 1.537 69.987 68.868 -0.697 0.000 0.977 157 T HN 0.830 8.701 8.240 -0.615 0.000 0.458 158 K N 3.407 123.682 120.400 -0.208 0.000 2.221 158 K HA 0.618 nan 4.320 nan 0.000 0.258 158 K C -1.178 175.478 176.600 0.094 0.000 0.944 158 K CA -1.297 54.967 56.287 -0.038 0.000 0.823 158 K CB 1.680 34.178 32.500 -0.004 0.000 1.113 158 K HN 0.255 8.425 8.250 -0.134 0.000 0.431 159 S N 3.258 119.092 115.700 0.223 0.000 2.577 159 S HA 0.332 nan 4.470 nan 0.000 0.294 159 S C 0.374 175.053 174.600 0.131 0.000 1.161 159 S CA -2.605 55.741 58.200 0.243 0.000 1.143 159 S CB 0.017 63.477 63.200 0.432 0.000 0.991 159 S HN 0.809 9.161 8.310 0.245 0.105 0.475 160 S N 9.432 125.163 115.700 0.051 0.000 2.453 160 S HA -0.098 nan 4.470 nan 0.000 0.231 160 S C 0.979 175.545 174.600 -0.056 0.000 1.005 160 S CA 2.299 60.506 58.200 0.012 0.000 0.949 160 S CB -0.139 63.059 63.200 -0.002 0.000 0.774 160 S HN 0.701 9.037 8.310 0.044 0.000 0.510 161 A N 1.407 124.139 122.820 -0.148 0.000 1.929 161 A HA -0.057 nan 4.320 nan 0.000 0.216 161 A C 0.673 177.955 177.584 -0.503 0.000 1.176 161 A CA 2.010 53.817 52.037 -0.384 0.000 0.628 161 A CB 0.055 18.695 19.000 -0.599 0.000 0.816 161 A HN 0.061 8.115 8.150 -0.101 0.035 0.444 162 Y N -5.106 115.204 120.300 0.015 0.000 2.584 162 Y HA 0.059 nan 4.550 nan 0.000 0.254 162 Y C -0.473 175.433 175.900 0.009 0.000 1.177 162 Y CA -2.078 56.008 58.100 -0.023 0.000 1.216 162 Y CB 0.348 38.772 38.460 -0.061 0.000 1.172 162 Y HN -0.684 7.560 8.280 -0.060 0.000 0.529 163 D N -1.541 118.936 120.400 0.129 0.000 2.723 163 D HA -0.351 nan 4.640 nan 0.000 0.236 163 D C -1.296 175.114 176.300 0.182 0.000 1.138 163 D CA 1.297 55.385 54.000 0.146 0.000 0.676 163 D CB -1.183 39.706 40.800 0.149 0.000 1.069 163 D HN -0.229 8.003 8.370 0.064 0.176 0.430 164 M N -7.725 112.011 119.600 0.227 0.000 2.520 164 M HA 0.676 nan 4.480 nan 0.000 0.283 164 M C -2.603 173.910 176.300 0.356 0.000 1.237 164 M CA -0.930 54.532 55.300 0.269 0.000 0.885 164 M CB 4.840 37.593 32.600 0.256 0.000 1.727 164 M HN -0.257 8.168 8.290 0.245 0.012 0.468 165 E N 0.277 120.671 120.200 0.322 0.000 2.210 165 E HA 0.909 nan 4.350 nan 0.000 0.266 165 E C -1.943 174.932 176.600 0.458 0.000 0.883 165 E CA -1.457 55.097 56.400 0.257 0.000 0.761 165 E CB 3.865 33.620 29.700 0.092 0.000 1.156 165 E HN 0.558 9.081 8.360 0.273 0.000 0.412 166 F N 0.821 120.969 119.950 0.330 0.000 2.631 166 F HA 1.026 nan 4.527 nan 0.000 0.308 166 F C -2.650 173.141 175.800 -0.014 0.000 1.097 166 F CA -2.535 55.607 58.000 0.237 0.000 0.952 166 F CB 3.679 42.755 39.000 0.128 0.000 1.307 166 F HN 0.706 8.714 8.300 -0.487 0.000 0.450 167 A N -2.255 120.440 122.820 -0.209 0.000 2.515 167 A HA 0.614 nan 4.320 nan 0.000 0.296 167 A C -2.163 175.290 177.584 -0.219 0.000 1.094 167 A CA -1.485 50.210 52.037 -0.570 0.000 0.718 167 A CB 3.586 21.680 19.000 -1.510 0.000 1.307 167 A HN 0.509 8.663 8.150 0.006 0.000 0.408 168 Q N 0.119 119.815 119.800 -0.174 0.000 2.314 168 Q HA 0.230 nan 4.340 nan 0.000 0.258 168 Q C -0.006 175.922 176.000 -0.120 0.000 0.954 168 Q CA -0.281 55.468 55.803 -0.090 0.000 0.890 168 Q CB 1.147 29.848 28.738 -0.061 0.000 1.210 168 Q HN 0.444 8.587 8.270 -0.213 0.000 0.410 169 L N 6.034 127.209 121.223 -0.080 0.000 2.452 169 L HA 0.228 nan 4.340 nan 0.000 0.267 169 L C -1.263 175.568 176.870 -0.065 0.000 1.188 169 L CA -1.334 53.459 54.840 -0.079 0.000 0.821 169 L CB -0.505 41.526 42.059 -0.047 0.000 1.102 169 L HN 0.247 8.340 8.230 -0.054 0.105 0.470 170 P HA 0.008 nan 4.420 nan 0.000 0.274 170 P C 0.514 177.799 177.300 -0.026 0.000 1.237 170 P CA -0.492 62.585 63.100 -0.039 0.000 0.793 170 P CB 0.359 32.042 31.700 -0.028 0.000 0.977 171 V N 1.644 121.547 119.914 -0.019 0.000 2.324 171 V HA -0.375 nan 4.120 nan 0.000 0.250 171 V C 1.908 177.998 176.094 -0.008 0.000 1.060 171 V CA 3.359 65.651 62.300 -0.013 0.000 1.042 171 V CB -0.901 30.916 31.823 -0.010 0.000 0.650 171 V HN 0.447 8.626 8.190 -0.019 0.000 0.450 172 N N -2.977 115.722 118.700 -0.002 0.000 2.550 172 N HA -0.166 nan 4.740 nan 0.000 0.186 172 N C 0.805 176.321 175.510 0.009 0.000 1.110 172 N CA 2.295 55.349 53.050 0.006 0.000 0.912 172 N CB -1.073 37.422 38.487 0.013 0.000 0.968 172 N HN 0.358 8.737 8.380 -0.002 0.000 0.448 173 M N -2.384 117.217 119.600 0.002 0.000 2.313 173 M HA 0.173 nan 4.480 nan 0.000 0.273 173 M C 0.661 176.959 176.300 -0.004 0.000 1.049 173 M CA 0.315 55.617 55.300 0.004 0.000 1.004 173 M CB 0.978 33.571 32.600 -0.012 0.000 1.461 173 M HN -0.388 7.735 8.290 -0.006 0.163 0.514 174 R N -0.765 119.729 120.500 -0.010 0.000 2.120 174 R HA -0.284 nan 4.340 nan 0.000 0.234 174 R C 1.366 177.656 176.300 -0.016 0.000 1.123 174 R CA 2.773 58.865 56.100 -0.013 0.000 0.975 174 R CB -0.285 30.006 30.300 -0.015 0.000 0.866 174 R HN -0.674 7.590 8.270 -0.010 0.000 0.446 175 S N -1.738 113.952 115.700 -0.016 0.000 2.382 175 S HA -0.198 nan 4.470 nan 0.000 0.228 175 S C 1.159 175.733 174.600 -0.043 0.000 1.027 175 S CA 2.464 60.650 58.200 -0.023 0.000 0.991 175 S CB -0.267 62.922 63.200 -0.018 0.000 0.823 175 S HN 0.242 8.527 8.310 -0.011 0.018 0.469 176 E N 3.221 123.396 120.200 -0.041 0.000 2.515 176 E HA -0.023 nan 4.350 nan 0.000 0.315 176 E C -1.981 174.556 176.600 -0.104 0.000 1.523 176 E CA -0.633 55.722 56.400 -0.075 0.000 1.704 176 E CB -1.705 27.979 29.700 -0.027 0.000 1.395 176 E HN -0.500 7.831 8.360 -0.021 0.016 0.490 177 A N -1.346 121.402 122.820 -0.120 0.000 2.498 177 A HA 0.462 nan 4.320 nan 0.000 0.298 177 A C -1.346 176.167 177.584 -0.118 0.000 1.075 177 A CA -1.098 50.880 52.037 -0.098 0.000 0.714 177 A CB 2.705 21.706 19.000 0.003 0.000 1.299 177 A HN -0.251 7.758 8.150 -0.103 0.079 0.407 178 F N 1.297 121.264 119.950 0.028 0.000 2.406 178 F HA 0.083 nan 4.527 nan 0.000 0.327 178 F C -0.143 175.670 175.800 0.021 0.000 1.153 178 F CA 0.534 58.550 58.000 0.026 0.000 1.218 178 F CB 1.448 40.473 39.000 0.041 0.000 1.215 178 F HN 0.696 8.981 8.300 0.157 0.109 0.570 179 T N 2.875 117.581 114.554 0.253 0.000 2.829 179 T HA 0.428 nan 4.350 nan 0.000 0.282 179 T C -1.888 172.889 174.700 0.129 0.000 0.990 179 T CA -0.196 61.987 62.100 0.138 0.000 1.028 179 T CB 0.942 69.861 68.868 0.085 0.000 0.951 179 T HN 0.339 8.760 8.240 0.302 0.000 0.460 180 Y N 6.915 127.214 120.300 -0.001 0.000 2.419 180 Y HA 0.469 nan 4.550 nan 0.000 0.328 180 Y C -1.403 174.511 175.900 0.022 0.000 1.162 180 Y CA -1.016 57.076 58.100 -0.014 0.000 1.174 180 Y CB 2.241 40.622 38.460 -0.131 0.000 1.228 180 Y HN 0.352 9.106 8.280 0.157 -0.380 0.473 181 T N 4.434 118.473 114.554 -0.859 0.000 2.952 181 T HA 0.406 nan 4.350 nan 0.000 0.305 181 T C -0.967 173.505 174.700 -0.380 0.000 1.064 181 T CA -1.546 60.329 62.100 -0.374 0.000 1.008 181 T CB 1.172 69.943 68.868 -0.161 0.000 1.078 181 T HN 0.321 7.587 8.240 -1.624 0.000 0.459 182 S N 4.001 119.679 115.700 -0.038 0.000 2.603 182 S HA -0.023 nan 4.470 nan 0.000 0.220 182 S C -0.022 174.227 174.600 -0.585 0.000 0.967 182 S CA 0.829 58.957 58.200 -0.119 0.000 0.920 182 S CB 0.283 63.510 63.200 0.046 0.000 0.773 182 S HN 0.416 8.742 8.310 0.026 0.000 0.529 183 E N 2.806 122.845 120.200 -0.267 0.000 2.070 183 E HA -0.042 nan 4.350 nan 0.000 0.282 183 E C -1.204 175.393 176.600 -0.004 0.000 1.104 183 E CA 0.029 56.336 56.400 -0.155 0.000 0.876 183 E CB -0.112 29.573 29.700 -0.025 0.000 1.055 183 E HN -0.906 7.310 8.360 -0.137 0.061 0.401 184 H N 5.313 124.388 119.070 0.009 0.000 2.380 184 H HA 0.299 nan 4.556 nan 0.000 0.231 184 H C -2.243 173.183 175.328 0.163 0.000 1.415 184 H CA -3.118 52.920 56.048 -0.016 0.000 1.433 184 H CB 0.215 29.719 29.762 -0.430 0.000 1.544 184 H HN -0.236 7.922 8.280 -0.203 0.000 0.503 185 P HA -0.023 nan 4.420 nan 0.000 0.272 185 P C -1.106 176.426 177.300 0.386 0.000 1.240 185 P CA -0.634 62.627 63.100 0.268 0.000 0.791 185 P CB 1.062 32.858 31.700 0.160 0.000 0.978 186 E N -0.642 119.697 120.200 0.231 0.000 2.415 186 E HA -0.056 nan 4.350 nan 0.000 0.262 186 E C -0.600 176.066 176.600 0.110 0.000 1.038 186 E CA 0.771 57.254 56.400 0.137 0.000 0.921 186 E CB 0.432 30.108 29.700 -0.040 0.000 0.950 186 E HN 0.339 8.785 8.360 0.144 0.000 0.438 187 G N 1.500 110.324 108.800 0.040 0.000 2.347 187 G HA2 -0.134 nan 3.960 nan 0.000 0.224 187 G HA3 -0.134 nan 3.960 nan 0.000 0.224 187 G C -2.913 171.855 174.900 -0.220 0.000 1.318 187 G CA -0.158 44.907 45.100 -0.058 0.000 1.016 187 G HN 0.126 8.426 8.290 0.018 0.000 0.469 188 F N -0.018 119.903 119.950 -0.048 0.000 2.508 188 F HA 0.737 nan 4.527 nan 0.000 0.325 188 F C -1.021 174.640 175.800 -0.232 0.000 1.090 188 F CA -0.526 57.476 58.000 0.003 0.000 0.945 188 F CB 3.151 42.164 39.000 0.021 0.000 1.156 188 F HN -0.104 8.239 8.300 0.073 0.000 0.463 189 Y N -0.031 120.452 120.300 0.305 0.000 2.773 189 Y HA 0.330 nan 4.550 nan 0.000 0.323 189 Y C -1.394 174.637 175.900 0.219 0.000 1.183 189 Y CA -1.500 56.726 58.100 0.210 0.000 1.144 189 Y CB 3.678 42.235 38.460 0.162 0.000 1.340 189 Y HN 0.906 9.393 8.280 0.526 0.109 0.531 190 N N -1.905 116.997 118.700 0.337 0.000 2.292 190 N HA 0.719 nan 4.740 nan 0.000 0.303 190 N C -2.083 173.635 175.510 0.347 0.000 1.140 190 N CA -0.459 52.764 53.050 0.289 0.000 0.788 190 N CB 3.365 41.960 38.487 0.179 0.000 1.361 190 N HN 0.326 8.921 8.380 0.359 0.000 0.489 191 W N 1.084 122.424 121.300 0.067 0.000 2.959 191 W HA 0.477 nan 4.660 nan 0.000 0.358 191 W C -0.577 175.960 176.519 0.030 0.000 1.228 191 W CA -0.873 56.499 57.345 0.045 0.000 1.183 191 W CB 0.723 30.225 29.460 0.069 0.000 1.467 191 W HN 0.586 9.029 8.180 0.439 0.000 0.578 192 H N 2.768 121.583 119.070 -0.424 0.000 2.431 192 H HA -0.407 nan 4.556 nan 0.000 0.297 192 H C -0.202 174.573 175.328 -0.922 0.000 1.115 192 H CA 3.110 58.729 56.048 -0.715 0.000 1.277 192 H CB 0.067 29.299 29.762 -0.883 0.000 1.372 192 H HN 0.766 9.026 8.280 -0.033 0.000 0.516 193 H N -5.001 113.379 119.070 -1.151 0.000 2.549 193 H HA 0.074 nan 4.556 nan 0.000 0.279 193 H C -0.134 175.080 175.328 -0.191 0.000 1.018 193 H CA 0.484 56.126 56.048 -0.676 0.000 1.175 193 H CB -0.011 29.387 29.762 -0.607 0.000 1.485 193 H HN -0.238 6.722 8.280 -2.140 0.037 0.543 194 G N -1.761 107.059 108.800 0.033 0.000 2.250 194 G HA2 -0.190 nan 3.960 nan 0.000 0.196 194 G HA3 -0.190 nan 3.960 nan 0.000 0.196 194 G C -2.800 172.327 174.900 0.378 0.000 1.308 194 G CA -0.449 44.768 45.100 0.195 0.000 1.207 194 G HN -0.232 7.842 8.290 -0.090 0.162 0.505 195 A N 0.923 123.939 122.820 0.327 0.000 2.316 195 A HA 0.641 nan 4.320 nan 0.000 0.284 195 A C -0.439 177.406 177.584 0.435 0.000 1.115 195 A CA -0.766 51.491 52.037 0.366 0.000 0.812 195 A CB 0.852 19.997 19.000 0.241 0.000 1.064 195 A HN 0.083 8.385 8.150 0.254 0.000 0.489 196 V N 2.055 122.233 119.914 0.439 0.000 2.482 196 V HA 0.228 nan 4.120 nan 0.000 0.295 196 V C -1.531 174.774 176.094 0.351 0.000 1.026 196 V CA -0.698 61.779 62.300 0.295 0.000 0.856 196 V CB 2.113 34.007 31.823 0.118 0.000 1.001 196 V HN 0.468 8.856 8.190 0.489 0.095 0.424 197 Q N 7.366 127.261 119.800 0.159 0.000 2.293 197 Q HA 0.448 nan 4.340 nan 0.000 0.251 197 Q C -2.037 173.962 176.000 -0.002 0.000 0.930 197 Q CA -0.758 54.894 55.803 -0.251 0.000 0.893 197 Q CB 2.806 31.290 28.738 -0.423 0.000 1.215 197 Q HN 0.441 8.821 8.270 0.184 0.000 0.425 198 Y N 8.343 128.527 120.300 -0.194 0.000 2.338 198 Y HA 0.482 nan 4.550 nan 0.000 0.328 198 Y C -2.577 173.163 175.900 -0.266 0.000 0.965 198 Y CA -1.896 56.020 58.100 -0.307 0.000 1.208 198 Y CB 1.859 40.133 38.460 -0.311 0.000 1.132 198 Y HN 0.760 8.974 8.280 -0.111 0.000 0.469 199 S N 6.445 121.721 115.700 -0.708 0.000 2.533 199 S HA 0.373 nan 4.470 nan 0.000 0.271 199 S C -0.076 174.214 174.600 -0.517 0.000 1.143 199 S CA -0.846 57.032 58.200 -0.536 0.000 0.891 199 S CB 1.586 64.599 63.200 -0.312 0.000 1.105 199 S HN 0.648 8.558 8.310 -0.667 0.000 0.468 200 G N 8.027 116.579 108.800 -0.414 0.000 2.258 200 G HA2 -0.413 nan 3.960 nan 0.000 0.274 200 G HA3 -0.413 nan 3.960 nan 0.000 0.274 200 G C 0.061 174.757 174.900 -0.340 0.000 1.021 200 G CA 0.881 45.801 45.100 -0.300 0.000 0.798 200 G HN 0.647 9.017 8.290 -0.371 -0.302 0.507 201 G N -2.817 105.650 108.800 -0.556 0.000 2.148 201 G HA2 -0.509 nan 3.960 nan 0.000 0.254 201 G HA3 -0.509 nan 3.960 nan 0.000 0.254 201 G C -0.803 173.905 174.900 -0.320 0.000 0.981 201 G CA -0.102 44.751 45.100 -0.411 0.000 0.670 201 G HN 0.489 8.285 8.290 -0.787 0.021 0.528 202 R N -1.042 119.178 120.500 -0.466 0.000 2.686 202 R HA 0.365 nan 4.340 nan 0.000 0.283 202 R C -1.901 174.275 176.300 -0.207 0.000 0.978 202 R CA -1.299 54.669 56.100 -0.220 0.000 0.897 202 R CB 3.535 33.754 30.300 -0.134 0.000 1.192 202 R HN -0.457 7.254 8.270 -0.654 0.166 0.457 203 F N 2.022 122.002 119.950 0.050 0.000 2.405 203 F HA 0.563 nan 4.527 nan 0.000 0.355 203 F C -0.831 174.931 175.800 -0.063 0.000 1.121 203 F CA -0.248 57.765 58.000 0.022 0.000 1.112 203 F CB 1.153 40.107 39.000 -0.077 0.000 1.126 203 F HN 0.553 8.975 8.300 0.204 0.000 0.481 204 T N 1.005 115.629 114.554 0.116 0.000 2.916 204 T HA 0.953 nan 4.350 nan 0.000 0.292 204 T C -1.807 172.942 174.700 0.082 0.000 1.055 204 T CA -2.326 59.811 62.100 0.061 0.000 1.009 204 T CB 2.865 71.753 68.868 0.033 0.000 1.118 204 T HN 0.794 9.109 8.240 0.125 0.000 0.497 205 I N -6.563 114.062 120.570 0.093 0.000 3.191 205 I HA 0.827 nan 4.170 nan 0.000 0.313 205 I C -2.796 173.418 176.117 0.161 0.000 1.193 205 I CA -3.554 57.836 61.300 0.150 0.000 0.968 205 I CB 2.285 40.373 38.000 0.148 0.000 1.262 205 I HN 0.191 8.453 8.210 0.086 0.000 0.456 206 P HA 0.042 nan 4.420 nan 0.000 0.269 206 P C -1.439 175.937 177.300 0.127 0.000 1.215 206 P CA -0.454 62.728 63.100 0.138 0.000 0.780 206 P CB 0.360 32.139 31.700 0.131 0.000 0.898 207 R N 2.965 123.524 120.500 0.098 0.000 2.594 207 R HA -0.306 nan 4.340 nan 0.000 0.272 207 R C 1.004 177.343 176.300 0.066 0.000 1.074 207 R CA 1.325 57.479 56.100 0.088 0.000 1.105 207 R CB 0.522 30.864 30.300 0.070 0.000 1.008 207 R HN 0.127 8.449 8.270 0.087 0.000 0.472 208 G N 2.787 111.616 108.800 0.048 0.000 2.143 208 G HA2 -0.438 nan 3.960 nan 0.000 0.249 208 G HA3 -0.438 nan 3.960 nan 0.000 0.249 208 G C -0.764 174.118 174.900 -0.029 0.000 0.981 208 G CA 0.511 45.615 45.100 0.006 0.000 0.665 208 G HN 0.709 9.038 8.290 0.064 0.000 0.528 209 V N -0.676 119.234 119.914 -0.008 0.000 2.627 209 V HA 0.194 nan 4.120 nan 0.000 0.239 209 V C 0.542 176.495 176.094 -0.236 0.000 1.077 209 V CA 1.735 64.001 62.300 -0.057 0.000 1.103 209 V CB 0.952 32.850 31.823 0.125 0.000 0.802 209 V HN -0.404 7.769 8.190 0.047 0.045 0.482 210 G N -1.890 106.844 108.800 -0.109 0.000 2.451 210 G HA2 0.179 nan 3.960 nan 0.000 0.303 210 G HA3 0.179 nan 3.960 nan 0.000 0.303 210 G C -1.753 172.512 174.900 -1.059 0.000 1.166 210 G CA -0.796 44.039 45.100 -0.441 0.000 0.884 210 G HN -0.219 8.100 8.290 0.049 0.000 0.514 211 G N -1.942 105.963 108.800 -1.493 0.000 2.427 211 G HA2 0.181 nan 3.960 nan 0.000 0.306 211 G HA3 0.181 nan 3.960 nan 0.000 0.306 211 G C -2.652 171.724 174.900 -0.875 0.000 1.280 211 G CA -0.016 44.276 45.100 -1.346 0.000 0.837 211 G HN -0.011 7.838 8.290 -1.259 -0.314 0.482 212 R N -0.008 120.262 120.500 -0.383 0.000 2.485 212 R HA -0.321 nan 4.340 nan 0.000 0.304 212 R C 0.087 176.391 176.300 0.007 0.000 0.934 212 R CA 2.431 58.503 56.100 -0.047 0.000 1.102 212 R CB -0.481 29.817 30.300 -0.003 0.000 0.906 212 R HN 0.280 8.345 8.270 -0.342 0.000 0.407 213 G N 6.348 115.233 108.800 0.141 0.000 2.259 213 G HA2 -0.340 nan 3.960 nan 0.000 0.217 213 G HA3 -0.340 nan 3.960 nan 0.000 0.217 213 G C 0.102 175.186 174.900 0.308 0.000 1.001 213 G CA 0.161 45.361 45.100 0.168 0.000 0.627 213 G HN 0.639 8.960 8.290 0.228 0.106 0.501 214 D N 1.271 121.864 120.400 0.323 0.000 2.355 214 D HA -0.005 nan 4.640 nan 0.000 0.218 214 D C -0.044 176.609 176.300 0.588 0.000 1.004 214 D CA 1.503 55.779 54.000 0.460 0.000 0.880 214 D CB -0.089 41.017 40.800 0.510 0.000 0.911 214 D HN 0.155 8.581 8.370 0.208 0.069 0.528 215 S N -2.564 113.467 115.700 0.552 0.000 2.562 215 S HA -0.068 nan 4.470 nan 0.000 0.281 215 S C 1.054 175.849 174.600 0.325 0.000 1.333 215 S CA 1.318 59.777 58.200 0.431 0.000 1.052 215 S CB 0.694 64.138 63.200 0.406 0.000 0.884 215 S HN -0.521 8.054 8.310 0.527 0.051 0.506 216 G N 5.311 114.263 108.800 0.253 0.000 2.254 216 G HA2 -0.427 nan 3.960 nan 0.000 0.225 216 G HA3 -0.427 nan 3.960 nan 0.000 0.225 216 G C -0.777 174.256 174.900 0.222 0.000 1.003 216 G CA -0.124 45.114 45.100 0.229 0.000 0.622 216 G HN 0.967 9.396 8.290 0.232 0.000 0.507 217 R N 1.312 121.946 120.500 0.222 0.000 2.543 217 R HA 0.272 nan 4.340 nan 0.000 0.277 217 R C -2.376 174.009 176.300 0.142 0.000 1.074 217 R CA -1.335 54.848 56.100 0.138 0.000 1.076 217 R CB -0.203 30.213 30.300 0.194 0.000 0.993 217 R HN -0.598 7.761 8.270 0.296 0.089 0.459 218 P HA 0.673 nan 4.420 nan 0.000 0.285 218 P C -1.659 175.640 177.300 -0.002 0.000 1.285 218 P CA -1.275 61.801 63.100 -0.040 0.000 0.854 218 P CB 1.662 33.225 31.700 -0.228 0.000 1.180 219 I N -1.197 119.299 120.570 -0.125 0.000 2.433 219 I HA 0.487 nan 4.170 nan 0.000 0.292 219 I C -1.030 175.003 176.117 -0.139 0.000 1.001 219 I CA -1.073 60.141 61.300 -0.142 0.000 1.119 219 I CB 2.901 40.602 38.000 -0.497 0.000 1.289 219 I HN 0.236 8.337 8.210 -0.181 0.000 0.438 220 M N 5.184 124.786 119.600 0.005 0.000 2.644 220 M HA 0.716 nan 4.480 nan 0.000 0.304 220 M C -1.864 174.566 176.300 0.216 0.000 1.215 220 M CA -1.356 53.963 55.300 0.033 0.000 0.871 220 M CB 4.203 36.799 32.600 -0.005 0.000 1.740 220 M HN 0.900 9.137 8.290 0.092 0.108 0.464 221 D N 0.365 120.888 120.400 0.205 0.000 2.478 221 D HA 0.130 nan 4.640 nan 0.000 0.269 221 D C 1.149 177.505 176.300 0.092 0.000 1.232 221 D CA -1.096 53.031 54.000 0.212 0.000 1.059 221 D CB 0.557 41.486 40.800 0.215 0.000 1.104 221 D HN 0.666 9.104 8.370 0.113 0.000 0.566 222 N N -1.033 117.689 118.700 0.037 0.000 2.459 222 N HA -0.145 nan 4.740 nan 0.000 0.181 222 N C 0.699 176.235 175.510 0.042 0.000 1.046 222 N CA 2.548 55.617 53.050 0.032 0.000 0.904 222 N CB -0.490 38.001 38.487 0.007 0.000 0.964 222 N HN 0.346 8.727 8.380 0.002 0.000 0.444 223 S N -3.125 112.604 115.700 0.048 0.000 2.607 223 S HA -0.002 nan 4.470 nan 0.000 0.224 223 S C 0.849 175.490 174.600 0.069 0.000 0.969 223 S CA 0.710 58.940 58.200 0.049 0.000 0.927 223 S CB 0.118 63.345 63.200 0.044 0.000 0.772 223 S HN -0.638 7.784 8.310 0.049 -0.083 0.533 224 G N 0.871 109.720 108.800 0.083 0.000 2.179 224 G HA2 -0.391 nan 3.960 nan 0.000 0.260 224 G HA3 -0.391 nan 3.960 nan 0.000 0.260 224 G C -0.595 174.387 174.900 0.137 0.000 0.977 224 G CA 0.427 45.601 45.100 0.123 0.000 0.641 224 G HN -0.216 7.957 8.290 0.076 0.163 0.533 225 R N -0.040 120.507 120.500 0.078 0.000 2.441 225 R HA 0.190 nan 4.340 nan 0.000 0.284 225 R C -0.484 175.781 176.300 -0.058 0.000 1.070 225 R CA -0.485 55.637 56.100 0.036 0.000 1.047 225 R CB 1.121 31.421 30.300 0.001 0.000 1.016 225 R HN -0.459 8.039 8.270 0.069 -0.186 0.477 226 V N 3.370 123.212 119.914 -0.120 0.000 2.614 226 V HA 0.312 nan 4.120 nan 0.000 0.291 226 V C 0.233 176.128 176.094 -0.331 0.000 1.049 226 V CA 1.812 64.001 62.300 -0.185 0.000 1.038 226 V CB -0.096 31.660 31.823 -0.111 0.000 0.980 226 V HN 0.207 8.370 8.190 -0.044 0.000 0.481 227 V N -0.978 118.751 119.914 -0.309 0.000 3.612 227 V HA 0.622 nan 4.120 nan 0.000 0.268 227 V C -1.335 174.621 176.094 -0.230 0.000 1.365 227 V CA -0.420 61.600 62.300 -0.468 0.000 1.044 227 V CB 1.679 33.121 31.823 -0.635 0.000 0.820 227 V HN 0.934 8.969 8.190 -0.258 0.000 0.444 228 A N -1.436 121.280 122.820 -0.173 0.000 2.586 228 A HA 0.640 nan 4.320 nan 0.000 0.291 228 A C -3.222 174.289 177.584 -0.122 0.000 1.062 228 A CA 0.278 52.216 52.037 -0.166 0.000 0.666 228 A CB 2.856 21.463 19.000 -0.655 0.000 1.281 228 A HN -0.660 7.366 8.150 -0.207 0.000 0.421 229 I N -1.013 119.513 120.570 -0.073 0.000 2.465 229 I HA 0.570 nan 4.170 nan 0.000 0.291 229 I C -0.872 175.206 176.117 -0.064 0.000 1.014 229 I CA -1.541 59.752 61.300 -0.012 0.000 1.093 229 I CB 3.246 41.304 38.000 0.096 0.000 1.267 229 I HN 0.137 8.289 8.210 -0.096 0.000 0.431 230 V N 6.024 125.930 119.914 -0.014 0.000 2.530 230 V HA 0.261 nan 4.120 nan 0.000 0.282 230 V C -0.152 175.982 176.094 0.067 0.000 1.048 230 V CA 0.795 63.084 62.300 -0.017 0.000 0.997 230 V CB -0.521 31.352 31.823 0.083 0.000 0.987 230 V HN 0.592 8.812 8.190 0.050 0.000 0.477 231 L N 3.781 124.990 121.223 -0.023 0.000 2.537 231 L HA 0.476 nan 4.340 nan 0.000 0.224 231 L C -0.122 176.709 176.870 -0.065 0.000 1.065 231 L CA 0.348 55.232 54.840 0.073 0.000 0.860 231 L CB 1.293 43.367 42.059 0.026 0.000 1.086 231 L HN 0.929 9.081 8.230 -0.131 0.000 0.482 232 G N -5.025 103.493 108.800 -0.469 0.000 2.335 232 G HA2 0.187 nan 3.960 nan 0.000 0.291 232 G HA3 0.187 nan 3.960 nan 0.000 0.291 232 G C -2.522 171.437 174.900 -1.568 0.000 1.261 232 G CA 0.602 44.989 45.100 -1.188 0.000 0.871 232 G HN -0.731 7.290 8.290 -0.448 0.000 0.491 233 G N -3.247 104.664 108.800 -1.482 0.000 2.704 233 G HA2 0.731 nan 3.960 nan 0.000 0.293 233 G HA3 0.731 nan 3.960 nan 0.000 0.293 233 G C -3.187 171.569 174.900 -0.240 0.000 1.421 233 G CA -0.410 44.255 45.100 -0.726 0.000 0.870 233 G HN 0.053 7.535 8.290 -1.347 0.000 0.492 234 A N 0.434 123.191 122.820 -0.106 0.000 2.287 234 A HA 0.534 nan 4.320 nan 0.000 0.317 234 A C -1.834 175.771 177.584 0.035 0.000 1.220 234 A CA -1.888 50.131 52.037 -0.030 0.000 0.835 234 A CB 2.216 21.187 19.000 -0.050 0.000 1.180 234 A HN 0.861 8.832 8.150 -0.112 0.113 0.500 235 D N 4.515 124.954 120.400 0.066 0.000 2.385 235 D HA -0.130 nan 4.640 nan 0.000 0.260 235 D C -0.401 175.926 176.300 0.046 0.000 1.326 235 D CA 0.435 54.481 54.000 0.078 0.000 1.023 235 D CB -0.429 40.420 40.800 0.082 0.000 1.083 235 D HN 0.577 8.985 8.370 0.064 0.000 0.517 236 E N 5.399 125.624 120.200 0.041 0.000 2.411 236 E HA 0.118 nan 4.350 nan 0.000 0.228 236 E C -0.560 176.057 176.600 0.027 0.000 1.169 236 E CA -0.990 55.425 56.400 0.025 0.000 1.421 236 E CB -0.267 29.440 29.700 0.013 0.000 1.333 236 E HN -0.170 8.221 8.360 0.052 0.000 0.434 237 G N 0.784 109.604 108.800 0.034 0.000 2.578 237 G HA2 -0.327 nan 3.960 nan 0.000 0.232 237 G HA3 -0.327 nan 3.960 nan 0.000 0.232 237 G C 0.014 174.938 174.900 0.040 0.000 1.176 237 G CA 0.262 45.381 45.100 0.032 0.000 0.968 237 G HN -0.663 7.746 8.290 0.039 -0.095 0.583 238 T N 0.634 115.211 114.554 0.038 0.000 2.867 238 T HA -0.213 nan 4.350 nan 0.000 0.268 238 T C 0.386 175.122 174.700 0.060 0.000 1.057 238 T CA 1.706 63.834 62.100 0.046 0.000 1.136 238 T CB 0.055 68.948 68.868 0.042 0.000 0.874 238 T HN 0.265 8.524 8.240 0.032 0.000 0.466 239 R N -0.376 120.159 120.500 0.058 0.000 2.637 239 R HA 0.569 nan 4.340 nan 0.000 0.291 239 R C -0.690 175.653 176.300 0.071 0.000 0.963 239 R CA -1.325 54.817 56.100 0.071 0.000 0.901 239 R CB 2.715 33.052 30.300 0.062 0.000 1.160 239 R HN -0.451 7.828 8.270 0.047 0.019 0.457 240 T N 4.282 118.893 114.554 0.095 0.000 2.767 240 T HA 0.364 nan 4.350 nan 0.000 0.288 240 T C -1.239 173.497 174.700 0.060 0.000 0.963 240 T CA -0.036 62.127 62.100 0.105 0.000 1.019 240 T CB 0.889 69.880 68.868 0.205 0.000 0.923 240 T HN 0.410 8.717 8.240 0.111 0.000 0.468 241 A N 7.304 130.134 122.820 0.016 0.000 2.309 241 A HA 0.770 nan 4.320 nan 0.000 0.290 241 A C -1.456 176.080 177.584 -0.080 0.000 1.206 241 A CA -1.487 50.539 52.037 -0.019 0.000 0.850 241 A CB 0.894 19.877 19.000 -0.028 0.000 1.118 241 A HN 0.666 8.826 8.150 0.017 0.000 0.523 242 L N 3.170 124.341 121.223 -0.087 0.000 2.349 242 L HA 0.185 nan 4.340 nan 0.000 0.275 242 L C -0.692 176.075 176.870 -0.171 0.000 1.115 242 L CA -0.751 53.968 54.840 -0.202 0.000 0.820 242 L CB 0.527 42.455 42.059 -0.219 0.000 1.135 242 L HN 0.458 8.674 8.230 -0.022 0.000 0.445 243 S N 2.529 118.068 115.700 -0.268 0.000 2.465 243 S HA 0.321 nan 4.470 nan 0.000 0.279 243 S C -1.417 173.081 174.600 -0.170 0.000 1.201 243 S CA -0.303 57.782 58.200 -0.192 0.000 1.053 243 S CB 0.444 63.507 63.200 -0.230 0.000 0.953 243 S HN 0.303 8.240 8.310 -0.417 0.123 0.488 244 V N 1.587 121.435 119.914 -0.110 0.000 3.130 244 V HA 0.933 nan 4.120 nan 0.000 0.310 244 V C -2.273 173.740 176.094 -0.135 0.000 1.158 244 V CA -2.486 59.737 62.300 -0.128 0.000 1.029 244 V CB 4.260 35.988 31.823 -0.159 0.000 1.057 244 V HN 0.257 8.402 8.190 -0.075 0.000 0.436 245 V N 1.610 121.409 119.914 -0.192 0.000 2.448 245 V HA 0.758 nan 4.120 nan 0.000 0.295 245 V C -1.115 174.699 176.094 -0.468 0.000 1.025 245 V CA -1.238 60.843 62.300 -0.365 0.000 0.859 245 V CB 1.382 32.971 31.823 -0.389 0.000 0.988 245 V HN 0.454 8.544 8.190 -0.166 0.000 0.431 246 T N 2.018 116.232 114.554 -0.566 0.000 2.831 246 T HA 0.764 nan 4.350 nan 0.000 0.287 246 T C -1.996 172.332 174.700 -0.621 0.000 1.070 246 T CA -2.006 59.931 62.100 -0.272 0.000 1.010 246 T CB 3.494 72.439 68.868 0.127 0.000 1.264 246 T HN 0.655 8.551 8.240 -0.574 0.000 0.532 247 W N -0.913 120.328 121.300 -0.098 0.000 3.138 247 W HA 0.445 nan 4.660 nan 0.000 0.331 247 W C -1.445 175.092 176.519 0.030 0.000 1.166 247 W CA -0.430 56.809 57.345 -0.178 0.000 1.212 247 W CB 4.223 33.421 29.460 -0.436 0.000 1.399 247 W HN -0.169 8.341 8.180 0.550 0.000 0.514 248 N N -0.715 118.087 118.700 0.171 0.000 2.364 248 N HA 0.183 nan 4.740 nan 0.000 0.264 248 N C 1.565 177.147 175.510 0.120 0.000 1.263 248 N CA -0.934 52.184 53.050 0.113 0.000 0.959 248 N CB 1.617 40.133 38.487 0.048 0.000 1.204 248 N HN 0.291 8.734 8.380 0.104 0.000 0.550 249 S N -1.749 113.988 115.700 0.062 0.000 2.442 249 S HA -0.195 nan 4.470 nan 0.000 0.236 249 S C 0.385 175.012 174.600 0.044 0.000 1.007 249 S CA 3.230 61.461 58.200 0.051 0.000 0.965 249 S CB -0.325 62.887 63.200 0.020 0.000 0.773 249 S HN 0.371 8.701 8.310 0.033 0.000 0.504 250 K N -0.380 120.044 120.400 0.041 0.000 2.444 250 K HA 0.028 nan 4.320 nan 0.000 0.193 250 K C 0.311 176.931 176.600 0.033 0.000 1.024 250 K CA -0.753 55.552 56.287 0.029 0.000 1.077 250 K CB -1.411 31.102 32.500 0.023 0.000 0.833 250 K HN -0.642 7.599 8.250 0.043 0.035 0.517 251 G N -0.277 108.557 108.800 0.058 0.000 2.179 251 G HA2 -0.435 nan 3.960 nan 0.000 0.260 251 G HA3 -0.435 nan 3.960 nan 0.000 0.260 251 G C -1.609 173.374 174.900 0.139 0.000 0.977 251 G CA 0.208 45.345 45.100 0.063 0.000 0.641 251 G HN -0.142 7.993 8.290 0.078 0.201 0.533 252 K N 0.837 121.284 120.400 0.079 0.000 2.416 252 K HA -0.024 nan 4.320 nan 0.000 0.283 252 K C -0.344 176.189 176.600 -0.112 0.000 1.037 252 K CA 0.104 56.394 56.287 0.005 0.000 0.995 252 K CB 0.720 33.215 32.500 -0.010 0.000 0.938 252 K HN -0.323 7.886 8.250 0.060 0.076 0.475 253 T N 6.452 120.783 114.554 -0.371 0.000 2.901 253 T HA 0.228 nan 4.350 nan 0.000 0.301 253 T C -0.926 173.277 174.700 -0.827 0.000 1.012 253 T CA 1.143 62.647 62.100 -0.993 0.000 1.135 253 T CB 0.285 68.304 68.868 -1.414 0.000 0.936 253 T HN 0.259 8.313 8.240 -0.309 0.000 0.539 254 I N 4.094 124.237 120.570 -0.711 0.000 2.499 254 I HA 0.279 nan 4.170 nan 0.000 0.288 254 I C -1.951 174.015 176.117 -0.250 0.000 1.048 254 I CA -0.609 60.505 61.300 -0.310 0.000 1.062 254 I CB 3.781 41.678 38.000 -0.171 0.000 1.238 254 I HN 0.663 8.303 8.210 -0.950 0.000 0.426 255 K N 7.227 127.605 120.400 -0.036 0.000 2.367 255 K HA 0.420 nan 4.320 nan 0.000 0.263 255 K C -0.780 175.811 176.600 -0.015 0.000 1.000 255 K CA -1.173 55.105 56.287 -0.015 0.000 0.891 255 K CB 1.366 33.925 32.500 0.099 0.000 1.117 255 K HN 0.301 8.595 8.250 0.072 0.000 0.443 256 T N 10.095 124.629 114.554 -0.034 0.000 2.733 256 T HA 0.269 nan 4.350 nan 0.000 0.294 256 T C -1.400 173.275 174.700 -0.040 0.000 0.956 256 T CA -0.229 61.859 62.100 -0.020 0.000 0.987 256 T CB 0.859 69.734 68.868 0.011 0.000 0.920 256 T HN 0.333 8.541 8.240 -0.053 0.000 0.470 257 T N 9.160 123.687 114.554 -0.046 0.000 2.934 257 T HA 0.475 nan 4.350 nan 0.000 0.328 257 T C -2.391 172.271 174.700 -0.064 0.000 1.068 257 T CA -2.075 59.984 62.100 -0.069 0.000 1.018 257 T CB 0.484 69.309 68.868 -0.072 0.000 1.009 257 T HN 0.255 8.473 8.240 -0.036 0.000 0.471 258 P HA 0.009 nan 4.420 nan 0.000 0.269 258 P C -1.266 175.999 177.300 -0.058 0.000 1.209 258 P CA -0.432 62.633 63.100 -0.059 0.000 0.776 258 P CB 0.554 32.217 31.700 -0.063 0.000 0.876 259 E N 2.548 122.721 120.200 -0.045 0.000 2.452 259 E HA -0.257 nan 4.350 nan 0.000 0.261 259 E C 0.966 177.543 176.600 -0.039 0.000 0.987 259 E CA 1.404 57.781 56.400 -0.039 0.000 0.926 259 E CB 0.118 29.800 29.700 -0.030 0.000 0.934 259 E HN 0.393 8.730 8.360 -0.040 0.000 0.452 260 G N 3.736 112.513 108.800 -0.038 0.000 2.157 260 G HA2 -0.260 nan 3.960 nan 0.000 0.248 260 G HA3 -0.260 nan 3.960 nan 0.000 0.248 260 G C -0.191 174.682 174.900 -0.044 0.000 0.979 260 G CA -0.182 44.900 45.100 -0.031 0.000 0.650 260 G HN 0.358 8.624 8.290 -0.040 0.000 0.529 261 T N 2.446 116.954 114.554 -0.076 0.000 2.916 261 T HA -0.180 nan 4.350 nan 0.000 0.303 261 T C -0.333 174.295 174.700 -0.120 0.000 1.025 261 T CA 1.862 63.886 62.100 -0.127 0.000 1.142 261 T CB 0.281 69.046 68.868 -0.171 0.000 0.947 261 T HN -0.522 7.627 8.240 -0.074 0.046 0.544 262 E N 6.480 126.600 120.200 -0.134 0.000 2.176 262 E HA 0.321 nan 4.350 nan 0.000 0.267 262 E C -0.986 175.501 176.600 -0.187 0.000 0.893 262 E CA -1.530 54.826 56.400 -0.074 0.000 0.761 262 E CB 3.170 32.909 29.700 0.064 0.000 1.133 262 E HN 0.505 8.661 8.360 -0.167 0.103 0.409 263 E N 3.237 123.325 120.200 -0.187 0.000 2.392 263 E HA -0.126 nan 4.350 nan 0.000 0.264 263 E C -0.447 176.199 176.600 0.077 0.000 1.024 263 E CA 0.810 57.038 56.400 -0.287 0.000 0.903 263 E CB 0.715 30.047 29.700 -0.613 0.000 0.963 263 E HN 0.409 8.678 8.360 -0.151 0.000 0.432 264 W N 0.000 121.361 121.300 0.102 0.000 2.388 264 W HA 0.000 nan 4.660 nan 0.000 0.303 264 W CA 0.000 57.454 57.345 0.182 0.000 1.226 264 W CB 0.000 29.573 29.460 0.188 0.000 1.126 264 W HN 0.000 8.288 8.180 0.179 0.000 0.535