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 1utz_1_B DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYGD 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 106 G C 0.000 174.796 174.900 -0.174 0.000 0.946 106 G CA 0.000 45.007 45.100 -0.155 0.000 0.502 107 P HA 0.140 nan 4.420 nan 0.000 0.225 107 P C 0.517 177.721 177.300 -0.161 0.000 1.156 107 P CA 1.110 64.127 63.100 -0.138 0.000 0.787 107 P CB 0.622 32.253 31.700 -0.115 0.000 0.802 108 V N -1.841 117.967 119.914 -0.177 0.000 3.204 108 V HA 0.453 4.573 4.120 0.001 0.000 0.298 108 V C -1.789 174.269 176.094 -0.060 0.000 1.328 108 V CA -1.391 60.834 62.300 -0.124 0.000 1.035 108 V CB 1.690 33.349 31.823 -0.272 0.000 1.095 108 V HN -0.118 nan 8.190 nan 0.000 0.442 109 W N 3.269 124.733 121.300 0.274 0.000 2.303 109 W HA 0.521 5.181 4.660 0.001 0.000 0.318 109 W C 1.182 177.826 176.519 0.209 0.000 1.362 109 W CA -0.295 57.189 57.345 0.231 0.000 1.234 109 W CB 0.600 30.213 29.460 0.256 0.000 1.248 109 W HN 0.437 nan 8.180 nan 0.000 0.546 110 R N 3.896 124.588 120.500 0.320 0.000 4.263 110 R HA 0.083 4.423 4.340 0.001 0.000 0.248 110 R C -0.272 176.117 176.300 0.149 0.000 1.796 110 R CA 0.023 56.231 56.100 0.181 0.000 1.518 110 R CB -0.496 29.857 30.300 0.088 0.000 1.342 110 R HN 0.468 nan 8.270 nan 0.000 0.706 111 K N -2.271 118.260 120.400 0.219 0.000 2.597 111 K HA 0.236 4.557 4.320 0.001 0.000 0.282 111 K C -0.528 176.209 176.600 0.228 0.000 0.975 111 K CA -1.005 55.346 56.287 0.106 0.000 0.867 111 K CB 0.895 33.460 32.500 0.107 0.000 1.465 111 K HN -0.123 nan 8.250 nan 0.000 0.417 112 H N -0.149 119.025 119.070 0.174 0.000 2.595 112 H HA 0.175 4.731 4.556 0.001 0.000 0.265 112 H C -0.497 174.915 175.328 0.140 0.000 0.953 112 H CA 0.331 56.480 56.048 0.168 0.000 1.197 112 H CB 0.120 30.029 29.762 0.246 0.000 1.438 112 H HN 0.373 nan 8.280 nan 0.000 0.531 113 Y N 0.981 121.259 120.300 -0.038 0.000 2.434 113 Y HA 0.378 4.929 4.550 0.001 0.000 0.341 113 Y C 0.179 175.973 175.900 -0.176 0.000 0.965 113 Y CA -1.054 56.970 58.100 -0.127 0.000 1.205 113 Y CB 0.433 38.852 38.460 -0.068 0.000 1.121 113 Y HN -0.112 nan 8.280 nan 0.000 0.507 114 I N 3.278 123.730 120.570 -0.197 0.000 2.474 114 I HA 0.446 4.616 4.170 0.001 0.000 0.294 114 I C -0.009 176.056 176.117 -0.086 0.000 1.005 114 I CA -0.864 60.310 61.300 -0.210 0.000 1.113 114 I CB 2.302 40.118 38.000 -0.306 0.000 1.289 114 I HN 0.494 nan 8.210 nan 0.000 0.436 115 T N 2.139 116.630 114.554 -0.105 0.000 2.925 115 T HA 0.699 5.049 4.350 0.001 0.000 0.285 115 T C -0.805 173.877 174.700 -0.030 0.000 1.021 115 T CA -0.597 61.455 62.100 -0.080 0.000 1.042 115 T CB 1.654 70.464 68.868 -0.096 0.000 1.037 115 T HN 0.529 nan 8.240 nan 0.000 0.481 116 Y N -0.601 119.587 120.300 -0.187 0.000 2.581 116 Y HA 0.828 5.378 4.550 0.001 0.000 0.345 116 Y C -0.727 175.132 175.900 -0.068 0.000 1.036 116 Y CA -1.575 56.443 58.100 -0.137 0.000 1.042 116 Y CB 1.781 40.089 38.460 -0.253 0.000 1.289 116 Y HN 0.968 nan 8.280 nan 0.000 0.471 117 R N 2.900 123.452 120.500 0.088 0.000 2.604 117 R HA 0.596 4.937 4.340 0.001 0.000 0.281 117 R C -1.950 174.410 176.300 0.100 0.000 1.020 117 R CA -0.805 55.297 56.100 0.004 0.000 0.899 117 R CB 1.644 31.944 30.300 0.000 0.000 1.205 117 R HN 0.970 nan 8.270 nan 0.000 0.450 118 I N 4.702 125.298 120.570 0.043 0.000 2.281 118 I HA 0.027 4.197 4.170 0.001 0.000 0.293 118 I C 1.174 177.245 176.117 -0.077 0.000 1.085 118 I CA -0.271 60.991 61.300 -0.063 0.000 1.257 118 I CB 0.997 38.827 38.000 -0.282 0.000 1.430 118 I HN 0.740 nan 8.210 nan 0.000 0.489 119 N N 5.444 124.137 118.700 -0.011 0.000 2.061 119 N HA -0.179 4.561 4.740 0.001 0.000 0.193 119 N C 0.147 175.682 175.510 0.041 0.000 1.030 119 N CA 1.551 54.618 53.050 0.028 0.000 0.856 119 N CB 0.229 38.742 38.487 0.045 0.000 1.023 119 N HN 0.767 nan 8.380 nan 0.000 0.424 120 N N -2.287 116.426 118.700 0.022 0.000 2.708 120 N HA 0.106 4.846 4.740 0.001 0.000 0.257 120 N C -1.830 173.705 175.510 0.042 0.000 1.373 120 N CA -0.604 52.508 53.050 0.102 0.000 0.843 120 N CB 0.455 39.027 38.487 0.141 0.000 1.503 120 N HN 0.001 nan 8.380 nan 0.000 0.504 121 Y N -0.451 119.892 120.300 0.072 0.000 2.409 121 Y HA 0.397 4.947 4.550 0.001 0.000 0.339 121 Y C 1.171 176.855 175.900 -0.359 0.000 1.033 121 Y CA -0.675 57.370 58.100 -0.092 0.000 1.094 121 Y CB 1.927 40.346 38.460 -0.069 0.000 1.210 121 Y HN 0.564 nan 8.280 nan 0.000 0.456 122 T N 4.587 118.641 114.554 -0.833 0.000 2.919 122 T HA 0.111 4.461 4.350 0.001 0.000 0.302 122 T C -1.507 173.037 174.700 -0.260 0.000 1.031 122 T CA -1.572 60.080 62.100 -0.748 0.000 1.127 122 T CB 0.674 68.852 68.868 -1.149 0.000 0.952 122 T HN 0.519 nan 8.240 nan 0.000 0.540 123 P HA 0.111 nan 4.420 nan 0.000 0.245 123 P C 0.367 177.670 177.300 0.004 0.000 1.212 123 P CA 0.264 63.347 63.100 -0.027 0.000 0.774 123 P CB 0.308 32.014 31.700 0.011 0.000 0.999 124 D N -0.283 120.110 120.400 -0.011 0.000 2.183 124 D HA 0.023 4.663 4.640 0.001 0.000 0.203 124 D C 1.195 177.459 176.300 -0.060 0.000 0.969 124 D CA 1.225 55.231 54.000 0.010 0.000 0.842 124 D CB -0.015 40.735 40.800 -0.083 0.000 0.957 124 D HN 0.296 nan 8.370 nan 0.000 0.484 125 M N -0.292 119.264 119.600 -0.072 0.000 2.727 125 M HA 0.270 4.750 4.480 0.001 0.000 0.300 125 M C -0.386 175.897 176.300 -0.029 0.000 1.246 125 M CA -0.935 54.335 55.300 -0.050 0.000 0.835 125 M CB 1.897 34.467 32.600 -0.051 0.000 1.755 125 M HN -0.348 nan 8.290 nan 0.000 0.473 126 N N 0.989 119.679 118.700 -0.016 0.000 2.525 126 N HA 0.144 4.884 4.740 0.001 0.000 0.271 126 N C 0.459 175.948 175.510 -0.034 0.000 1.194 126 N CA -0.033 52.999 53.050 -0.030 0.000 0.964 126 N CB 1.129 39.601 38.487 -0.025 0.000 1.126 126 N HN 0.613 nan 8.380 nan 0.000 0.452 127 R N 1.725 122.155 120.500 -0.117 0.000 2.103 127 R HA -0.196 4.145 4.340 0.001 0.000 0.242 127 R C 1.455 177.718 176.300 -0.062 0.000 1.142 127 R CA 1.686 57.636 56.100 -0.249 0.000 0.960 127 R CB 0.052 30.053 30.300 -0.498 0.000 0.858 127 R HN 0.620 nan 8.270 nan 0.000 0.439 128 E N 0.519 120.695 120.200 -0.040 0.000 2.118 128 E HA -0.223 4.128 4.350 0.001 0.000 0.195 128 E C 1.238 177.893 176.600 0.091 0.000 0.992 128 E CA 1.394 57.809 56.400 0.025 0.000 0.804 128 E CB -0.451 29.243 29.700 -0.010 0.000 0.741 128 E HN 0.509 nan 8.360 nan 0.000 0.458 129 D N 1.073 121.516 120.400 0.071 0.000 2.149 129 D HA -0.054 4.587 4.640 0.001 0.000 0.201 129 D C 2.258 178.657 176.300 0.165 0.000 0.972 129 D CA 0.767 54.833 54.000 0.109 0.000 0.835 129 D CB 0.003 40.836 40.800 0.056 0.000 0.966 129 D HN 0.065 nan 8.370 nan 0.000 0.476 130 V N 1.865 121.877 119.914 0.163 0.000 2.295 130 V HA -0.220 3.900 4.120 0.001 0.000 0.246 130 V C 1.949 178.175 176.094 0.221 0.000 1.049 130 V CA 1.734 64.146 62.300 0.187 0.000 1.024 130 V CB -0.402 31.609 31.823 0.315 0.000 0.648 130 V HN 0.039 nan 8.190 nan 0.000 0.447 131 D N -1.091 119.491 120.400 0.303 0.000 2.123 131 D HA -0.215 4.425 4.640 0.001 0.000 0.196 131 D C 1.927 178.377 176.300 0.251 0.000 0.992 131 D CA 1.618 55.794 54.000 0.294 0.000 0.833 131 D CB -0.325 40.643 40.800 0.279 0.000 0.954 131 D HN 0.570 nan 8.370 nan 0.000 0.455 132 Y N 1.453 121.821 120.300 0.113 0.000 2.163 132 Y HA -0.140 4.411 4.550 0.001 0.000 0.288 132 Y C 2.288 178.239 175.900 0.084 0.000 1.136 132 Y CA 1.615 59.764 58.100 0.081 0.000 1.147 132 Y CB -0.472 38.012 38.460 0.040 0.000 0.987 132 Y HN -0.049 nan 8.280 nan 0.000 0.509 133 A N 0.415 123.306 122.820 0.118 0.000 1.877 133 A HA -0.175 4.145 4.320 0.001 0.000 0.216 133 A C 2.151 179.767 177.584 0.053 0.000 1.186 133 A CA 1.982 54.069 52.037 0.083 0.000 0.620 133 A CB -0.971 18.104 19.000 0.126 0.000 0.822 133 A HN 0.469 nan 8.150 nan 0.000 0.443 134 I N -0.184 120.398 120.570 0.019 0.000 2.226 134 I HA -0.191 3.980 4.170 0.001 0.000 0.245 134 I C 2.538 178.672 176.117 0.028 0.000 1.100 134 I CA 1.764 63.042 61.300 -0.037 0.000 1.374 134 I CB -1.248 36.767 38.000 0.024 0.000 1.057 134 I HN 0.496 nan 8.210 nan 0.000 0.413 135 R N 1.369 121.922 120.500 0.087 0.000 2.081 135 R HA -0.166 4.174 4.340 0.001 0.000 0.235 135 R C 2.168 178.488 176.300 0.034 0.000 1.131 135 R CA 1.290 57.459 56.100 0.115 0.000 0.960 135 R CB 0.029 30.388 30.300 0.097 0.000 0.856 135 R HN 0.200 nan 8.270 nan 0.000 0.436 136 K N 0.311 120.655 120.400 -0.093 0.000 2.097 136 K HA -0.056 4.265 4.320 0.001 0.000 0.205 136 K C 2.052 178.758 176.600 0.177 0.000 1.050 136 K CA 1.189 57.448 56.287 -0.046 0.000 0.938 136 K CB -0.241 32.093 32.500 -0.277 0.000 0.718 136 K HN 0.281 nan 8.250 nan 0.000 0.442 137 A N 0.913 123.791 122.820 0.097 0.000 1.877 137 A HA -0.120 4.200 4.320 0.001 0.000 0.216 137 A C 2.109 179.572 177.584 -0.202 0.000 1.186 137 A CA 1.222 53.153 52.037 -0.176 0.000 0.620 137 A CB -0.784 17.990 19.000 -0.378 0.000 0.822 137 A HN 0.189 nan 8.150 nan 0.000 0.443 138 F N -0.248 119.578 119.950 -0.208 0.000 2.134 138 F HA -0.197 4.330 4.527 0.001 0.000 0.299 138 F C 2.677 178.463 175.800 -0.023 0.000 1.097 138 F CA 1.796 59.585 58.000 -0.351 0.000 1.264 138 F CB -0.331 38.238 39.000 -0.718 0.000 1.001 138 F HN 0.303 nan 8.300 nan 0.000 0.479 139 Q N 0.381 120.298 119.800 0.195 0.000 2.152 139 Q HA -0.210 4.130 4.340 0.001 0.000 0.206 139 Q C 2.264 178.332 176.000 0.115 0.000 0.985 139 Q CA 1.960 57.866 55.803 0.172 0.000 0.863 139 Q CB -0.231 28.567 28.738 0.100 0.000 0.904 139 Q HN 0.288 nan 8.270 nan 0.000 0.422 140 V N -0.447 119.480 119.914 0.022 0.000 2.282 140 V HA -0.292 3.828 4.120 0.001 0.000 0.249 140 V C 1.624 177.593 176.094 -0.208 0.000 1.057 140 V CA 2.226 64.441 62.300 -0.141 0.000 1.032 140 V CB -0.685 30.949 31.823 -0.314 0.000 0.645 140 V HN 0.524 nan 8.190 nan 0.000 0.447 141 W N 0.371 121.724 121.300 0.089 0.000 2.453 141 W HA -0.083 4.577 4.660 0.001 0.000 0.289 141 W C 2.859 179.479 176.519 0.168 0.000 1.215 141 W CA 1.068 58.485 57.345 0.119 0.000 1.297 141 W CB -0.633 28.896 29.460 0.115 0.000 1.113 141 W HN 0.311 nan 8.180 nan 0.000 0.551 142 S N 0.102 116.076 115.700 0.456 0.000 2.447 142 S HA -0.164 4.307 4.470 0.001 0.000 0.233 142 S C 1.367 176.042 174.600 0.126 0.000 1.006 142 S CA 1.345 59.707 58.200 0.270 0.000 0.957 142 S CB -0.676 62.696 63.200 0.287 0.000 0.773 142 S HN 0.224 nan 8.310 nan 0.000 0.507 143 N N 1.337 120.104 118.700 0.111 0.000 2.459 143 N HA 0.015 4.755 4.740 0.001 0.000 0.181 143 N C 1.238 176.773 175.510 0.041 0.000 1.046 143 N CA 1.104 54.185 53.050 0.051 0.000 0.904 143 N CB 0.094 38.596 38.487 0.025 0.000 0.964 143 N HN 0.635 nan 8.380 nan 0.000 0.444 144 V N -3.908 116.050 119.914 0.073 0.000 3.276 144 V HA 0.405 4.526 4.120 0.001 0.000 0.319 144 V C 0.321 176.477 176.094 0.103 0.000 1.427 144 V CA 0.007 62.352 62.300 0.075 0.000 1.102 144 V CB -0.359 31.507 31.823 0.073 0.000 1.020 144 V HN 0.152 nan 8.190 nan 0.000 0.456 145 T N -3.901 110.705 114.554 0.087 0.000 2.812 145 T HA 0.619 4.970 4.350 0.001 0.000 0.294 145 T C -2.864 171.803 174.700 -0.054 0.000 1.159 145 T CA -1.246 60.886 62.100 0.054 0.000 1.008 145 T CB 1.651 70.570 68.868 0.085 0.000 1.289 145 T HN -0.044 nan 8.240 nan 0.000 0.514 146 P HA 0.281 nan 4.420 nan 0.000 0.245 146 P C 0.069 177.124 177.300 -0.407 0.000 1.212 146 P CA 0.009 62.911 63.100 -0.329 0.000 0.774 146 P CB -0.105 31.229 31.700 -0.610 0.000 0.999 147 L N 0.162 121.181 121.223 -0.340 0.000 2.461 147 L HA 0.163 4.503 4.340 0.001 0.000 0.272 147 L C 0.838 177.400 176.870 -0.513 0.000 1.197 147 L CA 0.235 54.811 54.840 -0.440 0.000 0.836 147 L CB 0.247 41.976 42.059 -0.551 0.000 1.105 147 L HN -0.161 nan 8.230 nan 0.000 0.477 148 K N 3.134 123.112 120.400 -0.702 0.000 2.443 148 K HA 0.533 4.854 4.320 0.001 0.000 0.252 148 K C -1.215 174.927 176.600 -0.764 0.000 0.933 148 K CA -0.477 55.417 56.287 -0.654 0.000 0.792 148 K CB 2.155 34.169 32.500 -0.809 0.000 1.185 148 K HN 0.167 nan 8.250 nan 0.000 0.425 149 F N 0.247 120.092 119.950 -0.174 0.000 2.480 149 F HA 0.455 4.983 4.527 0.001 0.000 0.329 149 F C 0.452 176.176 175.800 -0.127 0.000 1.091 149 F CA -0.520 57.372 58.000 -0.181 0.000 0.972 149 F CB 2.166 41.004 39.000 -0.270 0.000 1.150 149 F HN 0.195 nan 8.300 nan 0.000 0.467 150 S N 1.880 117.605 115.700 0.041 0.000 2.557 150 S HA 0.375 4.845 4.470 0.001 0.000 0.291 150 S C -0.912 173.473 174.600 -0.357 0.000 1.116 150 S CA -1.006 57.143 58.200 -0.085 0.000 0.992 150 S CB 1.832 64.980 63.200 -0.087 0.000 1.028 150 S HN 0.553 nan 8.310 nan 0.000 0.484 151 K N 3.733 123.801 120.400 -0.553 0.000 2.201 151 K HA 0.583 4.904 4.320 0.001 0.000 0.278 151 K C -0.593 175.748 176.600 -0.431 0.000 1.027 151 K CA -0.539 55.169 56.287 -0.965 0.000 0.909 151 K CB 0.356 32.354 32.500 -0.837 0.000 1.062 151 K HN 0.724 nan 8.250 nan 0.000 0.465 152 I N 1.224 121.578 120.570 -0.361 0.000 2.646 152 I HA 0.363 4.534 4.170 0.001 0.000 0.299 152 I C -0.004 176.042 176.117 -0.119 0.000 1.036 152 I CA -0.998 60.197 61.300 -0.175 0.000 1.074 152 I CB 2.063 39.989 38.000 -0.123 0.000 1.258 152 I HN 0.540 nan 8.210 nan 0.000 0.430 153 N N 2.417 121.082 118.700 -0.058 0.000 2.392 153 N HA 0.043 4.784 4.740 0.001 0.000 0.177 153 N C 0.222 175.734 175.510 0.004 0.000 1.066 153 N CA 0.709 53.752 53.050 -0.012 0.000 0.895 153 N CB 0.476 38.968 38.487 0.007 0.000 0.988 153 N HN 0.897 nan 8.380 nan 0.000 0.457 154 T N -2.586 111.963 114.554 -0.007 0.000 2.916 154 T HA 0.693 5.044 4.350 0.001 0.000 0.305 154 T C 0.190 174.889 174.700 -0.002 0.000 1.119 154 T CA -0.294 61.808 62.100 0.004 0.000 1.008 154 T CB 2.810 71.683 68.868 0.007 0.000 1.129 154 T HN 0.287 nan 8.240 nan 0.000 0.480 155 G N 2.370 111.174 108.800 0.007 0.000 2.655 155 G HA2 0.312 4.272 3.960 0.001 0.000 0.680 155 G HA3 0.312 4.272 3.960 0.001 0.000 0.680 155 G C -0.304 174.602 174.900 0.011 0.000 1.302 155 G CA -0.549 44.556 45.100 0.007 0.000 0.872 155 G HN 1.512 nan 8.290 nan 0.000 0.540 156 M N -0.038 119.572 119.600 0.016 0.000 2.200 156 M HA 0.768 5.249 4.480 0.001 0.000 0.355 156 M C 0.277 176.587 176.300 0.016 0.000 1.283 156 M CA -0.223 55.092 55.300 0.026 0.000 1.124 156 M CB -0.120 32.501 32.600 0.035 0.000 1.625 156 M HN 2.191 nan 8.290 nan 0.000 0.463 157 A N 3.060 125.895 122.820 0.025 0.000 2.346 157 A HA 0.628 4.948 4.320 0.001 0.000 0.313 157 A C 0.387 177.982 177.584 0.019 0.000 1.140 157 A CA -0.653 51.386 52.037 0.003 0.000 0.826 157 A CB 0.973 19.973 19.000 0.001 0.000 1.332 157 A HN 0.830 nan 8.150 nan 0.000 0.457 158 D N -0.110 120.251 120.400 -0.064 0.000 2.123 158 D HA 0.002 4.643 4.640 0.001 0.000 0.200 158 D C 0.206 176.508 176.300 0.003 0.000 0.976 158 D CA 1.697 55.597 54.000 -0.166 0.000 0.831 158 D CB 0.034 40.422 40.800 -0.686 0.000 0.974 158 D HN 0.479 nan 8.370 nan 0.000 0.469 159 I N 1.553 122.145 120.570 0.037 0.000 2.382 159 I HA 0.163 4.334 4.170 0.001 0.000 0.285 159 I C -0.792 175.460 176.117 0.225 0.000 1.007 159 I CA -0.872 60.545 61.300 0.196 0.000 1.142 159 I CB 2.107 40.260 38.000 0.255 0.000 1.289 159 I HN -0.182 nan 8.210 nan 0.000 0.453 160 L N 8.631 129.985 121.223 0.219 0.000 2.272 160 L HA 0.474 4.815 4.340 0.001 0.000 0.289 160 L C -0.464 176.538 176.870 0.220 0.000 1.032 160 L CA -0.282 54.676 54.840 0.196 0.000 0.810 160 L CB 1.438 43.598 42.059 0.168 0.000 1.205 160 L HN 0.278 nan 8.230 nan 0.000 0.422 161 V N 6.300 126.326 119.914 0.187 0.000 2.406 161 V HA 0.532 4.653 4.120 0.001 0.000 0.272 161 V C -0.142 175.978 176.094 0.043 0.000 1.043 161 V CA -0.448 61.936 62.300 0.141 0.000 0.915 161 V CB 1.395 33.270 31.823 0.088 0.000 0.988 161 V HN 0.560 nan 8.190 nan 0.000 0.466 162 V N 5.144 125.079 119.914 0.035 0.000 2.789 162 V HA 0.550 4.670 4.120 0.001 0.000 0.311 162 V C -0.880 175.108 176.094 -0.176 0.000 1.073 162 V CA -0.721 61.554 62.300 -0.041 0.000 0.921 162 V CB 2.175 33.962 31.823 -0.061 0.000 1.009 162 V HN 0.644 nan 8.190 nan 0.000 0.426 163 F N 2.481 122.443 119.950 0.019 0.000 2.411 163 F HA 0.838 5.365 4.527 0.001 0.000 0.352 163 F C 0.467 176.284 175.800 0.029 0.000 1.123 163 F CA -0.108 57.913 58.000 0.035 0.000 1.044 163 F CB 1.860 40.849 39.000 -0.018 0.000 1.135 163 F HN 0.688 nan 8.300 nan 0.000 0.461 164 A N 4.100 127.041 122.820 0.202 0.000 2.593 164 A HA 0.965 5.286 4.320 0.001 0.000 0.290 164 A C -1.240 176.500 177.584 0.260 0.000 1.126 164 A CA -1.060 51.047 52.037 0.116 0.000 0.695 164 A CB 2.057 20.942 19.000 -0.192 0.000 1.290 164 A HN 0.814 nan 8.150 nan 0.000 0.414 165 R N -0.254 120.392 120.500 0.243 0.000 2.771 165 R HA 0.781 5.122 4.340 0.001 0.000 0.274 165 R C 0.559 177.048 176.300 0.315 0.000 0.987 165 R CA -0.180 56.108 56.100 0.313 0.000 0.908 165 R CB 0.947 31.367 30.300 0.199 0.000 1.213 165 R HN 2.470 nan 8.270 nan 0.000 0.468 166 G N 1.075 110.081 108.800 0.343 0.000 2.594 166 G HA2 -0.222 3.739 3.960 0.001 0.000 0.297 166 G HA3 -0.222 3.739 3.960 0.001 0.000 0.297 166 G C -0.116 174.942 174.900 0.264 0.000 1.273 166 G CA 0.042 45.298 45.100 0.260 0.000 0.974 166 G HN 1.135 nan 8.290 nan 0.000 0.552 167 A N 1.027 123.926 122.820 0.132 0.000 2.396 167 A HA 0.575 4.895 4.320 0.001 0.000 0.279 167 A C 0.844 178.452 177.584 0.039 0.000 1.165 167 A CA 0.872 52.917 52.037 0.014 0.000 0.824 167 A CB -0.173 18.799 19.000 -0.048 0.000 1.100 167 A HN 1.579 nan 8.150 nan 0.000 0.516 168 H N 2.090 121.108 119.070 -0.088 0.000 2.567 168 H HA 0.389 4.945 4.556 0.001 0.000 0.267 168 H C 0.902 176.160 175.328 -0.117 0.000 1.148 168 H CA 0.327 56.321 56.048 -0.089 0.000 1.031 168 H CB -0.147 29.558 29.762 -0.096 0.000 1.691 168 H HN 1.256 nan 8.280 nan 0.000 0.588 169 G N 2.531 111.137 108.800 -0.323 0.000 2.254 169 G HA2 -0.326 3.635 3.960 0.001 0.000 0.225 169 G HA3 -0.326 3.635 3.960 0.001 0.000 0.225 169 G C 0.596 175.246 174.900 -0.416 0.000 1.003 169 G CA 0.308 45.200 45.100 -0.347 0.000 0.622 169 G HN 0.551 nan 8.290 nan 0.000 0.507 170 D N -0.266 119.933 120.400 -0.335 0.000 2.342 170 D HA 0.404 5.044 4.640 0.001 0.000 0.221 170 D C 1.188 177.479 176.300 -0.015 0.000 1.101 170 D CA -0.383 53.578 54.000 -0.065 0.000 0.837 170 D CB -0.621 40.295 40.800 0.194 0.000 0.938 170 D HN 0.650 nan 8.370 nan 0.000 0.508 171 F N -0.209 119.568 119.950 -0.288 0.000 2.871 171 F HA -0.250 4.277 4.527 0.001 0.000 0.326 171 F C 0.087 175.573 175.800 -0.524 0.000 0.675 171 F CA 0.679 58.454 58.000 -0.375 0.000 1.188 171 F CB -1.995 36.767 39.000 -0.397 0.000 1.567 171 F HN 0.345 nan 8.300 nan 0.000 0.325 172 H N -0.140 118.916 119.070 -0.024 0.000 2.340 172 H HA 0.700 5.256 4.556 0.001 0.000 0.233 172 H C 0.521 175.830 175.328 -0.032 0.000 1.435 172 H CA -0.094 55.944 56.048 -0.016 0.000 1.389 172 H CB 0.213 29.897 29.762 -0.130 0.000 1.491 172 H HN 0.259 nan 8.280 nan 0.000 0.518 173 A N 1.891 124.721 122.820 0.016 0.000 2.531 173 A HA 0.177 4.498 4.320 0.001 0.000 0.236 173 A C -0.123 177.581 177.584 0.199 0.000 1.062 173 A CA 0.088 52.144 52.037 0.032 0.000 0.760 173 A CB -0.018 19.011 19.000 0.048 0.000 0.995 173 A HN 0.292 nan 8.150 nan 0.000 0.501 174 F N 0.628 120.753 119.950 0.291 0.000 2.406 174 F HA 0.254 4.782 4.527 0.001 0.000 0.327 174 F C 1.258 177.137 175.800 0.132 0.000 1.153 174 F CA -0.354 57.763 58.000 0.195 0.000 1.218 174 F CB 0.889 39.979 39.000 0.151 0.000 1.215 174 F HN 0.682 nan 8.300 nan 0.000 0.570 175 D N -0.702 119.890 120.400 0.320 0.000 2.463 175 D HA 0.355 4.996 4.640 0.001 0.000 0.224 175 D C 0.870 177.238 176.300 0.113 0.000 1.174 175 D CA 0.275 54.381 54.000 0.176 0.000 0.829 175 D CB -0.156 40.727 40.800 0.137 0.000 0.993 175 D HN 0.741 nan 8.370 nan 0.000 0.497 176 G N 0.917 109.788 108.800 0.118 0.000 2.693 176 G HA2 -0.275 3.685 3.960 0.001 0.000 0.226 176 G HA3 -0.275 3.685 3.960 0.001 0.000 0.226 176 G C -0.557 174.349 174.900 0.009 0.000 1.354 176 G CA -0.656 44.482 45.100 0.063 0.000 0.873 176 G HN 0.366 nan 8.290 nan 0.000 0.562 177 K N 1.203 121.597 120.400 -0.010 0.000 2.491 177 K HA 0.428 4.748 4.320 0.001 0.000 0.279 177 K C 1.041 177.610 176.600 -0.052 0.000 1.026 177 K CA 1.371 57.630 56.287 -0.048 0.000 1.070 177 K CB -0.003 32.471 32.500 -0.043 0.000 0.887 177 K HN 2.277 nan 8.250 nan 0.000 0.481 178 G N 1.771 110.516 108.800 -0.091 0.000 2.698 178 G HA2 0.089 4.049 3.960 0.001 0.000 0.225 178 G HA3 0.089 4.049 3.960 0.001 0.000 0.225 178 G C 0.485 175.350 174.900 -0.057 0.000 1.345 178 G CA -0.345 44.708 45.100 -0.079 0.000 0.871 178 G HN 1.098 nan 8.290 nan 0.000 0.540 179 G N -0.604 108.176 108.800 -0.034 0.000 2.622 179 G HA2 -0.146 3.814 3.960 0.001 0.000 0.307 179 G HA3 -0.146 3.814 3.960 0.001 0.000 0.307 179 G C 0.804 175.696 174.900 -0.013 0.000 1.226 179 G CA 0.888 45.985 45.100 -0.005 0.000 0.997 179 G HN 1.877 nan 8.290 nan 0.000 0.551 180 I N 2.318 122.907 120.570 0.032 0.000 2.742 180 I HA 0.073 4.244 4.170 0.001 0.000 0.287 180 I C 1.720 177.783 176.117 -0.090 0.000 1.186 180 I CA 0.177 61.507 61.300 0.049 0.000 1.417 180 I CB 0.360 38.490 38.000 0.216 0.000 1.377 180 I HN 0.401 nan 8.210 nan 0.000 0.556 181 L N 6.286 127.447 121.223 -0.104 0.000 2.316 181 L HA 0.420 4.760 4.340 0.001 0.000 0.207 181 L C 0.865 177.648 176.870 -0.144 0.000 1.070 181 L CA 0.290 55.045 54.840 -0.142 0.000 0.820 181 L CB -0.128 41.863 42.059 -0.114 0.000 0.992 181 L HN 0.818 nan 8.230 nan 0.000 0.466 182 A N -1.016 121.729 122.820 -0.126 0.000 2.515 182 A HA 0.594 4.915 4.320 0.001 0.000 0.292 182 A C -1.585 175.999 177.584 -0.000 0.000 1.065 182 A CA -0.564 51.352 52.037 -0.202 0.000 0.641 182 A CB 0.891 19.614 19.000 -0.462 0.000 1.306 182 A HN 0.343 nan 8.150 nan 0.000 0.441 183 H N -1.478 117.599 119.070 0.012 0.000 3.037 183 H HA 0.845 5.401 4.556 0.001 0.000 0.336 183 H C -0.824 174.343 175.328 -0.267 0.000 1.323 183 H CA -0.645 55.334 56.048 -0.116 0.000 1.159 183 H CB 1.456 31.129 29.762 -0.149 0.000 1.882 183 H HN 1.858 nan 8.280 nan 0.000 0.535 184 A N 1.520 124.231 122.820 -0.182 0.000 2.572 184 A HA 0.599 4.919 4.320 0.001 0.000 0.295 184 A C -1.949 175.379 177.584 -0.427 0.000 1.072 184 A CA -0.759 51.162 52.037 -0.194 0.000 0.691 184 A CB 1.581 20.566 19.000 -0.026 0.000 1.291 184 A HN 0.395 nan 8.150 nan 0.000 0.404 185 F N 0.955 120.804 119.950 -0.167 0.000 2.397 185 F HA 0.576 5.103 4.527 0.001 0.000 0.331 185 F C 1.365 177.111 175.800 -0.090 0.000 1.090 185 F CA 0.281 58.185 58.000 -0.160 0.000 1.065 185 F CB 1.567 40.488 39.000 -0.131 0.000 1.184 185 F HN 0.779 nan 8.300 nan 0.000 0.499 186 G N 1.463 110.272 108.800 0.016 0.000 2.683 186 G HA2 0.343 4.303 3.960 0.001 0.000 0.260 186 G HA3 0.343 4.303 3.960 0.001 0.000 0.260 186 G C -2.750 172.070 174.900 -0.134 0.000 1.238 186 G CA -1.360 43.710 45.100 -0.050 0.000 0.934 186 G HN 0.345 nan 8.290 nan 0.000 0.534 187 P HA 0.339 nan 4.420 nan 0.000 0.264 187 P C 0.467 177.349 177.300 -0.696 0.000 1.183 187 P CA 1.132 63.620 63.100 -1.021 0.000 0.763 187 P CB 0.926 31.916 31.700 -1.185 0.000 0.807 188 G N 0.934 109.278 108.800 -0.761 0.000 2.320 188 G HA2 0.366 4.326 3.960 0.001 0.000 0.297 188 G HA3 0.366 4.326 3.960 0.001 0.000 0.297 188 G C -0.701 174.146 174.900 -0.087 0.000 1.344 188 G CA -0.334 44.579 45.100 -0.311 0.000 0.851 188 G HN 0.520 nan 8.290 nan 0.000 0.567 189 S N -0.626 115.065 115.700 -0.015 0.000 2.634 189 S HA 0.753 5.223 4.470 0.001 0.000 0.261 189 S C 1.544 176.168 174.600 0.040 0.000 1.271 189 S CA 0.971 59.206 58.200 0.058 0.000 0.985 189 S CB 0.931 64.152 63.200 0.035 0.000 0.968 189 S HN 2.841 nan 8.310 nan 0.000 0.568 190 G N 1.379 110.210 108.800 0.050 0.000 2.583 190 G HA2 -0.339 3.621 3.960 0.001 0.000 0.292 190 G HA3 -0.339 3.621 3.960 0.001 0.000 0.292 190 G C 0.744 175.655 174.900 0.017 0.000 1.203 190 G CA 0.522 45.633 45.100 0.018 0.000 0.987 190 G HN 1.810 nan 8.290 nan 0.000 0.554 191 I N 1.060 121.583 120.570 -0.079 0.000 3.334 191 I HA 0.398 4.569 4.170 0.001 0.000 0.282 191 I C 1.494 177.549 176.117 -0.103 0.000 1.313 191 I CA 0.607 61.820 61.300 -0.145 0.000 1.396 191 I CB -1.034 36.704 38.000 -0.437 0.000 1.054 191 I HN 0.768 nan 8.210 nan 0.000 0.495 192 G N 1.277 110.064 108.800 -0.022 0.000 2.321 192 G HA2 0.302 4.262 3.960 0.001 0.000 0.237 192 G HA3 0.302 4.262 3.960 0.001 0.000 0.237 192 G C 1.086 176.136 174.900 0.251 0.000 1.282 192 G CA 0.282 45.417 45.100 0.058 0.000 0.886 192 G HN 0.799 nan 8.290 nan 0.000 0.528 193 G N 2.068 111.047 108.800 0.299 0.000 2.245 193 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 193 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 193 G C 0.321 175.443 174.900 0.371 0.000 0.985 193 G CA 0.503 45.910 45.100 0.511 0.000 0.625 193 G HN 0.821 nan 8.290 nan 0.000 0.536 194 D N 1.203 121.783 120.400 0.299 0.000 2.414 194 D HA 0.558 5.199 4.640 0.001 0.000 0.242 194 D C 0.527 176.941 176.300 0.190 0.000 1.129 194 D CA 1.145 55.299 54.000 0.256 0.000 0.885 194 D CB 1.269 42.214 40.800 0.242 0.000 1.198 194 D HN 0.827 nan 8.370 nan 0.000 0.437 195 A N 3.072 126.004 122.820 0.186 0.000 2.304 195 A HA 0.440 4.761 4.320 0.001 0.000 0.314 195 A C -0.870 176.796 177.584 0.136 0.000 1.187 195 A CA -0.639 51.427 52.037 0.047 0.000 0.810 195 A CB 0.514 19.526 19.000 0.020 0.000 1.183 195 A HN 0.670 nan 8.150 nan 0.000 0.487 196 H N 1.208 120.218 119.070 -0.100 0.000 2.481 196 H HA 0.508 5.064 4.556 0.001 0.000 0.333 196 H C -1.505 173.593 175.328 -0.385 0.000 1.066 196 H CA -0.440 55.550 56.048 -0.097 0.000 1.209 196 H CB 1.622 31.437 29.762 0.089 0.000 1.445 196 H HN 0.594 nan 8.280 nan 0.000 0.488 197 F N 1.267 121.126 119.950 -0.151 0.000 2.458 197 F HA 0.078 4.605 4.527 0.001 0.000 0.336 197 F C 0.459 176.150 175.800 -0.183 0.000 1.114 197 F CA -0.942 56.852 58.000 -0.344 0.000 0.987 197 F CB 1.274 39.654 39.000 -1.034 0.000 1.130 197 F HN 0.526 nan 8.300 nan 0.000 0.458 198 D N 2.727 122.910 120.400 -0.362 0.000 2.346 198 D HA -0.028 4.612 4.640 0.001 0.000 0.260 198 D C 1.077 177.533 176.300 0.259 0.000 1.252 198 D CA 0.314 53.974 54.000 -0.566 0.000 0.895 198 D CB 0.887 41.065 40.800 -1.037 0.000 1.097 198 D HN 0.570 nan 8.370 nan 0.000 0.489 199 E N 2.543 122.940 120.200 0.327 0.000 2.401 199 E HA -0.149 4.201 4.350 0.001 0.000 0.199 199 E C 0.675 177.415 176.600 0.234 0.000 1.023 199 E CA 0.865 57.512 56.400 0.412 0.000 0.859 199 E CB 0.124 30.002 29.700 0.297 0.000 0.780 199 E HN 0.408 nan 8.360 nan 0.000 0.523 200 D N 0.390 120.861 120.400 0.118 0.000 2.371 200 D HA -0.048 4.592 4.640 0.001 0.000 0.221 200 D C -0.008 176.264 176.300 -0.047 0.000 0.986 200 D CA 0.468 54.492 54.000 0.040 0.000 0.899 200 D CB 0.111 40.927 40.800 0.028 0.000 0.902 200 D HN 0.196 nan 8.370 nan 0.000 0.530 201 E N -0.182 119.936 120.200 -0.136 0.000 2.314 201 E HA 0.151 4.501 4.350 0.001 0.000 0.262 201 E C -0.419 175.911 176.600 -0.451 0.000 1.093 201 E CA -0.696 55.449 56.400 -0.425 0.000 0.908 201 E CB 0.856 30.029 29.700 -0.877 0.000 1.091 201 E HN -0.070 nan 8.360 nan 0.000 0.425 202 F N 1.946 121.534 119.950 -0.604 0.000 2.313 202 F HA 0.257 4.785 4.527 0.001 0.000 0.369 202 F C -0.917 174.575 175.800 -0.514 0.000 1.109 202 F CA -1.403 56.352 58.000 -0.408 0.000 1.132 202 F CB 0.165 39.025 39.000 -0.233 0.000 1.291 202 F HN 0.297 nan 8.300 nan 0.000 0.496 203 W N 5.491 126.537 121.300 -0.423 0.000 2.287 203 W HA 0.462 5.122 4.660 0.001 0.000 0.313 203 W C 0.374 176.511 176.519 -0.636 0.000 1.267 203 W CA -0.220 56.883 57.345 -0.403 0.000 1.201 203 W CB 1.109 30.441 29.460 -0.215 0.000 1.196 203 W HN 0.617 nan 8.180 nan 0.000 0.536 204 T N -2.050 112.322 114.554 -0.302 0.000 2.804 204 T HA 0.448 4.799 4.350 0.001 0.000 0.290 204 T C 0.560 175.115 174.700 -0.243 0.000 1.099 204 T CA -0.337 61.486 62.100 -0.462 0.000 1.011 204 T CB 1.551 69.859 68.868 -0.933 0.000 1.291 204 T HN 0.364 nan 8.240 nan 0.000 0.523 205 T N -1.863 112.543 114.554 -0.247 0.000 3.069 205 T HA 0.265 4.616 4.350 0.001 0.000 0.252 205 T C 0.758 175.485 174.700 0.045 0.000 1.053 205 T CA -0.010 62.083 62.100 -0.012 0.000 0.964 205 T CB -0.666 68.243 68.868 0.069 0.000 1.005 205 T HN 0.923 nan 8.240 nan 0.000 0.532 206 H N -0.041 119.059 119.070 0.050 0.000 3.690 206 H HA 0.543 5.099 4.556 0.001 0.000 0.330 206 H C 1.067 176.287 175.328 -0.180 0.000 1.693 206 H CA -0.052 55.990 56.048 -0.009 0.000 1.349 206 H CB 0.621 30.352 29.762 -0.053 0.000 1.539 206 H HN 0.122 nan 8.280 nan 0.000 0.757 207 S N -0.604 114.923 115.700 -0.289 0.000 2.562 207 S HA 0.176 4.646 4.470 0.001 0.000 0.221 207 S C 1.091 175.599 174.600 -0.155 0.000 0.975 207 S CA 0.042 57.791 58.200 -0.752 0.000 0.918 207 S CB -0.592 62.006 63.200 -1.004 0.000 0.772 207 S HN 0.798 nan 8.310 nan 0.000 0.531 208 G N 0.212 109.135 108.800 0.206 0.000 2.507 208 G HA2 0.524 4.485 3.960 0.001 0.000 0.271 208 G HA3 0.524 4.485 3.960 0.001 0.000 0.271 208 G C 0.740 175.670 174.900 0.050 0.000 1.189 208 G CA -0.150 45.071 45.100 0.201 0.000 0.859 208 G HN 0.989 nan 8.290 nan 0.000 0.542 209 G N -0.249 108.616 108.800 0.107 0.000 2.581 209 G HA2 -0.131 3.830 3.960 0.001 0.000 0.291 209 G HA3 -0.131 3.830 3.960 0.001 0.000 0.291 209 G C 0.192 175.010 174.900 -0.136 0.000 1.277 209 G CA 0.500 45.621 45.100 0.036 0.000 0.959 209 G HN 1.291 nan 8.290 nan 0.000 0.554 210 T N 0.776 115.123 114.554 -0.344 0.000 2.771 210 T HA 0.474 4.824 4.350 0.001 0.000 0.281 210 T C 0.322 174.946 174.700 -0.126 0.000 0.982 210 T CA -0.128 61.710 62.100 -0.437 0.000 0.978 210 T CB 1.356 69.669 68.868 -0.926 0.000 0.930 210 T HN 0.751 nan 8.240 nan 0.000 0.447 211 N N 2.817 121.622 118.700 0.175 0.000 2.416 211 N HA 0.078 4.819 4.740 0.001 0.000 0.265 211 N C 1.110 176.854 175.510 0.389 0.000 1.195 211 N CA -0.382 52.849 53.050 0.300 0.000 0.943 211 N CB 0.390 39.159 38.487 0.469 0.000 1.115 211 N HN 0.461 nan 8.380 nan 0.000 0.481 212 L N 5.769 127.213 121.223 0.368 0.000 1.971 212 L HA -0.099 4.241 4.340 0.001 0.000 0.215 212 L C 1.714 178.636 176.870 0.087 0.000 1.072 212 L CA 1.830 56.798 54.840 0.212 0.000 0.758 212 L CB -1.182 40.904 42.059 0.045 0.000 0.889 212 L HN 0.766 nan 8.230 nan 0.000 0.433 213 F N -0.379 119.562 119.950 -0.016 0.000 2.063 213 F HA -0.301 4.227 4.527 0.001 0.000 0.298 213 F C 2.131 177.864 175.800 -0.112 0.000 1.109 213 F CA 2.178 60.125 58.000 -0.090 0.000 1.212 213 F CB -0.404 38.544 39.000 -0.087 0.000 0.973 213 F HN 0.097 nan 8.300 nan 0.000 0.480 214 L N -0.261 120.784 121.223 -0.295 0.000 2.083 214 L HA -0.219 4.122 4.340 0.001 0.000 0.209 214 L C 2.344 179.115 176.870 -0.165 0.000 1.083 214 L CA 1.818 56.375 54.840 -0.471 0.000 0.752 214 L CB -1.085 40.883 42.059 -0.151 0.000 0.899 214 L HN 0.238 nan 8.230 nan 0.000 0.433 215 T N -0.349 114.277 114.554 0.120 0.000 2.904 215 T HA -0.063 4.287 4.350 0.001 0.000 0.267 215 T C 2.007 176.835 174.700 0.214 0.000 1.059 215 T CA 1.052 63.306 62.100 0.257 0.000 1.137 215 T CB -0.099 69.058 68.868 0.481 0.000 0.879 215 T HN 0.423 nan 8.240 nan 0.000 0.467 216 A N 1.152 124.014 122.820 0.070 0.000 1.898 216 A HA -0.020 4.300 4.320 0.001 0.000 0.216 216 A C 2.559 180.073 177.584 -0.116 0.000 1.181 216 A CA 1.138 53.186 52.037 0.018 0.000 0.620 216 A CB -1.045 17.830 19.000 -0.208 0.000 0.819 216 A HN 0.329 nan 8.150 nan 0.000 0.442 217 V N -0.218 119.540 119.914 -0.260 0.000 2.282 217 V HA -0.345 3.775 4.120 0.001 0.000 0.249 217 V C 2.475 178.705 176.094 0.226 0.000 1.057 217 V CA 2.665 64.905 62.300 -0.100 0.000 1.032 217 V CB -1.025 30.547 31.823 -0.418 0.000 0.645 217 V HN 0.892 nan 8.190 nan 0.000 0.447 218 H N -0.011 119.076 119.070 0.027 0.000 2.293 218 H HA -0.147 4.410 4.556 0.001 0.000 0.300 218 H C 2.361 177.643 175.328 -0.076 0.000 1.082 218 H CA 1.918 57.990 56.048 0.041 0.000 1.308 218 H CB 0.090 29.887 29.762 0.057 0.000 1.375 218 H HN 0.300 nan 8.280 nan 0.000 0.495 219 E N 0.662 120.963 120.200 0.168 0.000 2.085 219 E HA -0.163 4.188 4.350 0.001 0.000 0.194 219 E C 2.504 179.050 176.600 -0.090 0.000 0.994 219 E CA 1.240 57.682 56.400 0.069 0.000 0.801 219 E CB -0.292 29.378 29.700 -0.049 0.000 0.743 219 E HN 0.637 nan 8.360 nan 0.000 0.453 220 I N 0.647 121.111 120.570 -0.176 0.000 2.454 220 I HA -0.181 3.990 4.170 0.001 0.000 0.254 220 I C 2.362 178.191 176.117 -0.481 0.000 1.156 220 I CA 1.036 62.133 61.300 -0.337 0.000 1.433 220 I CB -0.490 37.170 38.000 -0.566 0.000 1.082 220 I HN 0.110 nan 8.210 nan 0.000 0.432 221 G N 0.257 108.724 108.800 -0.556 0.000 2.446 221 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 221 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 221 G C 1.502 176.101 174.900 -0.503 0.000 1.168 221 G CA 0.710 45.309 45.100 -0.835 0.000 0.771 221 G HN 0.349 nan 8.290 nan 0.000 0.551 222 H N 0.836 119.721 119.070 -0.308 0.000 2.321 222 H HA -0.005 4.552 4.556 0.001 0.000 0.300 222 H C 3.038 178.286 175.328 -0.134 0.000 1.087 222 H CA 1.414 57.321 56.048 -0.235 0.000 1.319 222 H CB -0.554 29.068 29.762 -0.233 0.000 1.379 222 H HN 0.278 nan 8.280 nan 0.000 0.501 223 S N 0.531 116.263 115.700 0.053 0.000 2.419 223 S HA -0.070 4.400 4.470 0.001 0.000 0.235 223 S C 2.184 176.973 174.600 0.315 0.000 1.019 223 S CA 0.668 58.979 58.200 0.185 0.000 0.982 223 S CB -0.142 63.173 63.200 0.193 0.000 0.789 223 S HN 0.290 nan 8.310 nan 0.000 0.490 224 L N -0.023 121.279 121.223 0.131 0.000 2.567 224 L HA 0.261 4.601 4.340 0.001 0.000 0.225 224 L C 1.647 178.635 176.870 0.197 0.000 1.119 224 L CA 0.455 55.444 54.840 0.248 0.000 0.871 224 L CB -0.138 41.908 42.059 -0.021 0.000 1.036 224 L HN 0.499 nan 8.230 nan 0.000 0.459 225 G N 0.096 108.916 108.800 0.034 0.000 2.175 225 G HA2 -0.185 3.776 3.960 0.001 0.000 0.182 225 G HA3 -0.185 3.776 3.960 0.001 0.000 0.182 225 G C 0.035 174.909 174.900 -0.044 0.000 1.003 225 G CA -0.615 44.474 45.100 -0.018 0.000 0.666 225 G HN 0.114 nan 8.290 nan 0.000 0.506 226 L N 1.305 122.476 121.223 -0.087 0.000 2.326 226 L HA 0.643 4.984 4.340 0.001 0.000 0.278 226 L C 1.319 178.157 176.870 -0.052 0.000 1.092 226 L CA -0.112 54.666 54.840 -0.104 0.000 0.810 226 L CB 1.260 43.194 42.059 -0.209 0.000 1.153 226 L HN 0.206 nan 8.230 nan 0.000 0.439 227 G N 0.661 109.442 108.800 -0.032 0.000 2.557 227 G HA2 0.325 4.286 3.960 0.001 0.000 0.302 227 G HA3 0.325 4.286 3.960 0.001 0.000 0.302 227 G C -0.626 174.290 174.900 0.026 0.000 1.311 227 G CA -0.561 44.526 45.100 -0.022 0.000 1.030 227 G HN 0.642 nan 8.290 nan 0.000 0.509 228 H N -0.938 118.188 119.070 0.093 0.000 2.790 228 H HA 0.332 4.888 4.556 0.001 0.000 0.358 228 H C 0.443 175.803 175.328 0.053 0.000 1.103 228 H CA 0.241 56.328 56.048 0.065 0.000 1.426 228 H CB 1.121 30.917 29.762 0.057 0.000 1.424 228 H HN 0.382 nan 8.280 nan 0.000 0.599 229 S N 0.420 116.259 115.700 0.232 0.000 2.608 229 S HA 0.131 4.602 4.470 0.001 0.000 0.291 229 S C 0.925 175.691 174.600 0.278 0.000 1.146 229 S CA -0.431 57.897 58.200 0.214 0.000 1.043 229 S CB 0.922 64.255 63.200 0.221 0.000 1.037 229 S HN 0.734 nan 8.310 nan 0.000 0.520 230 S N 1.549 117.405 115.700 0.260 0.000 2.556 230 S HA 0.157 4.628 4.470 0.001 0.000 0.216 230 S C 0.042 174.861 174.600 0.366 0.000 0.970 230 S CA -0.349 58.053 58.200 0.337 0.000 0.912 230 S CB -0.157 63.156 63.200 0.188 0.000 0.790 230 S HN 0.712 nan 8.310 nan 0.000 0.504 231 D N 2.923 123.472 120.400 0.248 0.000 2.325 231 D HA 0.314 4.955 4.640 0.001 0.000 0.251 231 D C -1.895 174.278 176.300 -0.211 0.000 1.196 231 D CA -2.280 51.741 54.000 0.036 0.000 0.866 231 D CB 1.675 42.497 40.800 0.036 0.000 1.101 231 D HN -0.018 nan 8.370 nan 0.000 0.476 232 P HA -0.104 nan 4.420 nan 0.000 0.221 232 P C 0.546 177.535 177.300 -0.518 0.000 1.145 232 P CA 1.225 63.689 63.100 -1.060 0.000 0.795 232 P CB 0.265 31.579 31.700 -0.643 0.000 0.775 233 K N -1.224 119.021 120.400 -0.259 0.000 2.444 233 K HA 0.247 4.567 4.320 0.001 0.000 0.193 233 K C 0.771 177.337 176.600 -0.057 0.000 1.024 233 K CA -0.193 56.013 56.287 -0.136 0.000 1.077 233 K CB 0.177 32.613 32.500 -0.107 0.000 0.833 233 K HN 0.072 nan 8.250 nan 0.000 0.517 234 A N 0.766 123.588 122.820 0.002 0.000 2.310 234 A HA 0.140 4.461 4.320 0.001 0.000 0.299 234 A C 1.132 178.828 177.584 0.186 0.000 1.147 234 A CA -0.461 51.634 52.037 0.096 0.000 0.818 234 A CB 1.132 20.217 19.000 0.141 0.000 1.096 234 A HN 0.023 nan 8.150 nan 0.000 0.495 235 V N 2.566 122.601 119.914 0.201 0.000 2.594 235 V HA -0.148 3.972 4.120 0.001 0.000 0.253 235 V C 1.584 177.892 176.094 0.357 0.000 1.069 235 V CA 1.955 64.427 62.300 0.286 0.000 1.082 235 V CB -0.450 31.565 31.823 0.320 0.000 0.680 235 V HN 0.786 nan 8.190 nan 0.000 0.469 236 M N -0.797 118.969 119.600 0.276 0.000 2.618 236 M HA 0.167 4.648 4.480 0.001 0.000 0.240 236 M C 0.622 177.108 176.300 0.310 0.000 1.123 236 M CA -0.471 54.941 55.300 0.186 0.000 1.060 236 M CB -1.282 31.363 32.600 0.074 0.000 1.535 236 M HN 0.345 nan 8.290 nan 0.000 0.507 237 F N 4.001 124.045 119.950 0.156 0.000 2.595 237 F HA 0.071 4.599 4.527 0.001 0.000 0.359 237 F C -1.170 174.652 175.800 0.035 0.000 1.147 237 F CA -1.463 56.582 58.000 0.075 0.000 1.341 237 F CB 0.473 39.499 39.000 0.043 0.000 1.104 237 F HN 0.025 nan 8.300 nan 0.000 0.603 238 P HA -0.076 nan 4.420 nan 0.000 0.226 238 P C 0.038 177.134 177.300 -0.341 0.000 1.153 238 P CA 0.844 63.543 63.100 -0.667 0.000 0.777 238 P CB -0.031 31.160 31.700 -0.848 0.000 0.794 239 T N 1.187 115.619 114.554 -0.203 0.000 2.743 239 T HA 0.169 4.519 4.350 0.001 0.000 0.293 239 T C -0.574 174.180 174.700 0.090 0.000 0.945 239 T CA -0.146 61.965 62.100 0.017 0.000 1.030 239 T CB -0.178 68.777 68.868 0.145 0.000 0.912 239 T HN -0.043 nan 8.240 nan 0.000 0.483 240 Y N 5.367 125.647 120.300 -0.032 0.000 2.425 240 Y HA 0.394 4.945 4.550 0.001 0.000 0.331 240 Y C 0.290 176.215 175.900 0.041 0.000 1.157 240 Y CA -0.250 57.839 58.100 -0.018 0.000 1.372 240 Y CB 0.325 38.761 38.460 -0.042 0.000 1.253 240 Y HN 0.574 nan 8.280 nan 0.000 0.536 241 K N 5.411 125.269 120.400 -0.904 0.000 2.546 241 K HA 0.286 4.606 4.320 0.001 0.000 0.264 241 K C -2.250 173.931 176.600 -0.698 0.000 0.937 241 K CA -1.050 54.877 56.287 -0.600 0.000 0.833 241 K CB 1.246 33.627 32.500 -0.197 0.000 1.378 241 K HN 0.631 nan 8.250 nan 0.000 0.432 242 Y N 2.364 122.410 120.300 -0.424 0.000 2.299 242 Y HA 0.475 5.025 4.550 0.001 0.000 0.326 242 Y C -0.617 175.237 175.900 -0.077 0.000 1.164 242 Y CA -0.039 57.945 58.100 -0.194 0.000 1.234 242 Y CB 1.282 39.741 38.460 -0.001 0.000 1.219 242 Y HN 0.538 nan 8.280 nan 0.000 0.497 243 V N 1.756 121.077 119.914 -0.988 0.000 3.049 243 V HA 0.351 4.472 4.120 0.001 0.000 0.309 243 V C -0.874 174.747 176.094 -0.789 0.000 1.148 243 V CA -1.354 60.598 62.300 -0.580 0.000 0.990 243 V CB 1.691 33.403 31.823 -0.186 0.000 1.039 243 V HN 0.792 nan 8.190 nan 0.000 0.430 244 D N 1.752 121.985 120.400 -0.278 0.000 2.536 244 D HA -0.075 4.565 4.640 0.001 0.000 0.260 244 D C 0.978 177.249 176.300 -0.049 0.000 1.270 244 D CA 0.791 54.745 54.000 -0.077 0.000 0.934 244 D CB 0.423 41.239 40.800 0.028 0.000 1.129 244 D HN 0.765 nan 8.370 nan 0.000 0.533 245 I N 3.365 123.916 120.570 -0.032 0.000 3.241 245 I HA -0.144 4.026 4.170 0.001 0.000 0.280 245 I C 0.523 176.657 176.117 0.029 0.000 1.320 245 I CA 0.563 61.884 61.300 0.036 0.000 1.413 245 I CB -0.037 38.007 38.000 0.074 0.000 1.060 245 I HN 0.407 nan 8.210 nan 0.000 0.500 246 N N 0.085 118.817 118.700 0.054 0.000 2.348 246 N HA 0.036 4.776 4.740 0.001 0.000 0.183 246 N C 1.230 176.769 175.510 0.048 0.000 1.094 246 N CA 1.220 54.292 53.050 0.038 0.000 0.885 246 N CB 0.561 39.071 38.487 0.039 0.000 1.065 246 N HN 0.429 nan 8.380 nan 0.000 0.472 247 T N -2.330 112.262 114.554 0.062 0.000 3.145 247 T HA 0.218 4.569 4.350 0.001 0.000 0.281 247 T C 0.159 174.880 174.700 0.035 0.000 1.003 247 T CA -0.609 61.510 62.100 0.032 0.000 0.901 247 T CB -0.712 68.162 68.868 0.009 0.000 1.112 247 T HN -0.013 nan 8.240 nan 0.000 0.535 248 F N 4.223 124.158 119.950 -0.025 0.000 2.572 248 F HA 0.451 4.979 4.527 0.001 0.000 0.370 248 F C 0.471 176.253 175.800 -0.030 0.000 1.103 248 F CA -0.519 57.469 58.000 -0.020 0.000 1.286 248 F CB 0.555 39.596 39.000 0.067 0.000 1.105 248 F HN 0.350 nan 8.300 nan 0.000 0.583 249 R N 5.656 125.426 120.500 -1.216 0.000 2.629 249 R HA 0.524 4.865 4.340 0.001 0.000 0.266 249 R C -1.902 173.766 176.300 -1.053 0.000 1.051 249 R CA -1.174 54.363 56.100 -0.938 0.000 0.895 249 R CB 0.875 30.925 30.300 -0.417 0.000 1.246 249 R HN 0.690 nan 8.270 nan 0.000 0.459 250 L N 2.026 122.816 121.223 -0.720 0.000 2.483 250 L HA 0.153 4.493 4.340 0.001 0.000 0.275 250 L C 0.869 177.564 176.870 -0.291 0.000 1.220 250 L CA -0.046 54.513 54.840 -0.470 0.000 0.833 250 L CB 0.843 42.675 42.059 -0.378 0.000 1.102 250 L HN 0.910 nan 8.230 nan 0.000 0.490 251 S N 1.239 116.836 115.700 -0.171 0.000 2.669 251 S HA 0.410 4.881 4.470 0.001 0.000 0.270 251 S C 0.986 175.552 174.600 -0.058 0.000 1.225 251 S CA -0.260 57.877 58.200 -0.104 0.000 0.991 251 S CB 1.594 64.760 63.200 -0.056 0.000 0.987 251 S HN 0.684 nan 8.310 nan 0.000 0.552 252 A N 0.776 123.572 122.820 -0.041 0.000 1.908 252 A HA -0.143 4.178 4.320 0.001 0.000 0.218 252 A C 1.779 179.374 177.584 0.017 0.000 1.181 252 A CA 2.194 54.222 52.037 -0.015 0.000 0.627 252 A CB -1.612 17.379 19.000 -0.015 0.000 0.818 252 A HN 1.035 nan 8.150 nan 0.000 0.445 253 D N -0.521 119.894 120.400 0.025 0.000 2.149 253 D HA -0.171 4.469 4.640 0.001 0.000 0.198 253 D C 1.304 177.657 176.300 0.089 0.000 0.990 253 D CA 1.554 55.586 54.000 0.054 0.000 0.839 253 D CB -0.072 40.763 40.800 0.058 0.000 0.948 253 D HN 0.409 nan 8.370 nan 0.000 0.460 254 D N -0.079 120.378 120.400 0.096 0.000 2.117 254 D HA -0.120 4.521 4.640 0.001 0.000 0.198 254 D C 2.146 178.570 176.300 0.206 0.000 0.982 254 D CA 0.572 54.679 54.000 0.179 0.000 0.828 254 D CB -0.065 40.810 40.800 0.126 0.000 0.967 254 D HN 0.319 nan 8.370 nan 0.000 0.464 255 I N 1.004 121.637 120.570 0.106 0.000 2.202 255 I HA -0.163 4.007 4.170 0.001 0.000 0.242 255 I C 2.448 178.637 176.117 0.119 0.000 1.091 255 I CA 0.904 62.269 61.300 0.107 0.000 1.368 255 I CB -0.867 37.156 38.000 0.038 0.000 1.058 255 I HN -0.008 nan 8.210 nan 0.000 0.410 256 R N 0.628 121.180 120.500 0.087 0.000 2.080 256 R HA -0.153 4.188 4.340 0.001 0.000 0.236 256 R C 2.426 178.780 176.300 0.090 0.000 1.137 256 R CA 1.717 57.862 56.100 0.075 0.000 0.943 256 R CB -0.855 29.477 30.300 0.054 0.000 0.846 256 R HN 0.461 nan 8.270 nan 0.000 0.431 257 G N 1.228 110.089 108.800 0.102 0.000 2.440 257 G HA2 -0.237 3.724 3.960 0.001 0.000 0.218 257 G HA3 -0.237 3.724 3.960 0.001 0.000 0.218 257 G C 1.381 176.352 174.900 0.117 0.000 1.154 257 G CA 0.269 45.425 45.100 0.093 0.000 0.767 257 G HN 0.143 nan 8.290 nan 0.000 0.552 258 I N 0.662 121.348 120.570 0.193 0.000 2.439 258 I HA -0.050 4.121 4.170 0.001 0.000 0.251 258 I C 2.566 178.847 176.117 0.273 0.000 1.139 258 I CA 1.141 62.596 61.300 0.259 0.000 1.438 258 I CB -0.538 37.712 38.000 0.417 0.000 1.085 258 I HN 0.308 nan 8.210 nan 0.000 0.427 259 Q N -1.037 118.883 119.800 0.199 0.000 2.432 259 Q HA -0.082 4.259 4.340 0.001 0.000 0.205 259 Q C 2.172 178.234 176.000 0.102 0.000 0.945 259 Q CA 0.922 56.822 55.803 0.161 0.000 0.924 259 Q CB 0.121 28.931 28.738 0.120 0.000 1.016 259 Q HN 0.320 nan 8.270 nan 0.000 0.503 260 S N 0.167 115.912 115.700 0.076 0.000 2.428 260 S HA -0.002 4.468 4.470 0.001 0.000 0.230 260 S C 1.682 176.267 174.600 -0.025 0.000 1.014 260 S CA 0.592 58.808 58.200 0.027 0.000 0.957 260 S CB 0.143 63.357 63.200 0.022 0.000 0.784 260 S HN 0.301 nan 8.310 nan 0.000 0.499 261 L N -1.179 120.013 121.223 -0.052 0.000 2.200 261 L HA 0.194 4.535 4.340 0.001 0.000 0.200 261 L C 1.431 178.020 176.870 -0.468 0.000 1.072 261 L CA 0.817 55.483 54.840 -0.290 0.000 0.787 261 L CB -0.258 41.571 42.059 -0.384 0.000 0.957 261 L HN 0.333 nan 8.230 nan 0.000 0.459 262 Y N -0.426 119.927 120.300 0.089 0.000 2.481 262 Y HA 0.413 4.964 4.550 0.001 0.000 0.247 262 Y C 1.506 177.456 175.900 0.083 0.000 1.151 262 Y CA 0.128 58.295 58.100 0.111 0.000 1.238 262 Y CB 0.192 38.718 38.460 0.110 0.000 1.179 262 Y HN 0.199 nan 8.280 nan 0.000 0.524 263 G N 1.210 110.107 108.800 0.161 0.000 2.552 263 G HA2 -0.266 3.694 3.960 0.001 0.000 0.265 263 G HA3 -0.266 3.694 3.960 0.001 0.000 0.265 263 G C -0.232 174.730 174.900 0.104 0.000 1.234 263 G CA 0.239 45.407 45.100 0.113 0.000 0.944 263 G HN 0.561 nan 8.290 nan 0.000 0.568 264 D N 0.000 120.444 120.400 0.073 0.000 6.856 264 D HA 0.000 4.641 4.640 0.001 0.000 0.175 264 D CA 0.000 54.031 54.000 0.051 0.000 0.868 264 D CB 0.000 40.821 40.800 0.035 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683