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 2zqn_1_B DATA FIRST_RESID 130 DATA SEQUENCE KPKFFYIKSE LNGKVLDIEG QNPAPGSKII TWDQKKGPTA VNQLWYTDQQ DATA SEQUENCE GVIRSKLNDF AIDASHEQIE TQPFDPNNPK RAWIVSGNTI AQLSDRDIVL DATA SEQUENCE DIIKSDKEAG AHICAWKQHG GPNQKFIIES E 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 130 K HA 0.000 nan 4.320 nan 0.000 0.191 130 K C 0.000 176.417 176.600 -0.306 0.000 0.988 130 K CA 0.000 56.161 56.287 -0.211 0.000 0.838 130 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 131 P HA 0.296 nan 4.420 nan 0.000 0.274 131 P C -0.706 176.187 177.300 -0.678 0.000 1.237 131 P CA -0.503 62.289 63.100 -0.513 0.000 0.793 131 P CB 0.799 32.136 31.700 -0.605 0.000 0.977 132 K N 1.889 122.084 120.400 -0.342 0.000 2.284 132 K HA 0.263 4.582 4.320 -0.001 0.000 0.287 132 K C -0.043 176.463 176.600 -0.157 0.000 1.081 132 K CA -0.178 55.979 56.287 -0.218 0.000 0.910 132 K CB -0.158 32.337 32.500 -0.009 0.000 1.088 132 K HN 0.334 nan 8.250 nan 0.000 0.478 133 F N 3.755 123.724 119.950 0.032 0.000 2.450 133 F HA 0.251 4.778 4.527 -0.001 0.000 0.339 133 F C 0.754 176.585 175.800 0.052 0.000 1.146 133 F CA -0.258 57.702 58.000 -0.067 0.000 1.267 133 F CB 0.194 39.096 39.000 -0.164 0.000 1.178 133 F HN 0.370 nan 8.300 nan 0.000 0.585 134 F N -0.765 119.340 119.950 0.258 0.000 2.626 134 F HA 0.678 5.205 4.527 -0.001 0.000 0.311 134 F C -1.769 174.126 175.800 0.158 0.000 1.088 134 F CA -2.165 55.952 58.000 0.195 0.000 0.949 134 F CB 0.602 39.728 39.000 0.211 0.000 1.322 134 F HN 0.250 nan 8.300 nan 0.000 0.461 135 Y N 1.438 122.049 120.300 0.519 0.000 2.307 135 Y HA 0.598 5.147 4.550 -0.001 0.000 0.324 135 Y C 0.176 176.382 175.900 0.509 0.000 1.238 135 Y CA -0.720 57.664 58.100 0.473 0.000 1.280 135 Y CB 1.203 39.844 38.460 0.303 0.000 1.248 135 Y HN 0.450 nan 8.280 nan 0.000 0.508 136 I N 3.288 124.174 120.570 0.526 0.000 2.337 136 I HA 0.241 4.411 4.170 -0.001 0.000 0.285 136 I C -0.405 175.892 176.117 0.301 0.000 1.041 136 I CA -0.544 60.908 61.300 0.252 0.000 1.199 136 I CB 0.723 38.620 38.000 -0.171 0.000 1.370 136 I HN 0.429 nan 8.210 nan 0.000 0.470 137 K N 5.182 125.785 120.400 0.338 0.000 2.235 137 K HA 0.357 4.677 4.320 -0.001 0.000 0.266 137 K C -0.145 176.645 176.600 0.317 0.000 0.980 137 K CA -0.386 56.078 56.287 0.295 0.000 0.849 137 K CB 1.513 34.124 32.500 0.186 0.000 1.098 137 K HN 0.509 nan 8.250 nan 0.000 0.445 138 S N 3.091 118.949 115.700 0.263 0.000 2.531 138 S HA 0.032 4.502 4.470 -0.001 0.000 0.279 138 S C 0.659 175.201 174.600 -0.096 0.000 1.305 138 S CA -0.104 58.074 58.200 -0.038 0.000 1.058 138 S CB 0.687 63.869 63.200 -0.031 0.000 0.899 138 S HN 0.751 nan 8.310 nan 0.000 0.493 139 E N 3.072 123.151 120.200 -0.201 0.000 2.427 139 E HA -0.064 4.285 4.350 -0.001 0.000 0.196 139 E C 1.468 177.997 176.600 -0.119 0.000 1.028 139 E CA 0.177 56.503 56.400 -0.124 0.000 0.864 139 E CB -0.020 29.610 29.700 -0.116 0.000 0.813 139 E HN 0.653 nan 8.360 nan 0.000 0.514 140 L N 2.132 123.261 121.223 -0.156 0.000 2.027 140 L HA -0.160 4.179 4.340 -0.001 0.000 0.206 140 L C 1.239 178.067 176.870 -0.070 0.000 1.074 140 L CA 1.879 56.654 54.840 -0.110 0.000 0.745 140 L CB 0.086 42.073 42.059 -0.120 0.000 0.898 140 L HN 0.161 nan 8.230 nan 0.000 0.433 141 N N -2.724 115.941 118.700 -0.057 0.000 2.036 141 N HA 0.179 4.919 4.740 -0.001 0.000 0.228 141 N C 1.066 176.557 175.510 -0.031 0.000 1.368 141 N CA 0.529 53.555 53.050 -0.041 0.000 0.846 141 N CB 0.001 38.466 38.487 -0.036 0.000 1.145 141 N HN 0.231 nan 8.380 nan 0.000 0.502 142 G N 0.580 109.368 108.800 -0.020 0.000 2.168 142 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.263 142 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.263 142 G C -0.155 174.750 174.900 0.009 0.000 0.977 142 G CA 0.753 45.849 45.100 -0.007 0.000 0.659 142 G HN 0.500 nan 8.290 nan 0.000 0.533 143 K N -0.325 120.091 120.400 0.026 0.000 2.102 143 K HA 0.642 4.962 4.320 -0.001 0.000 0.244 143 K C 0.649 177.333 176.600 0.140 0.000 1.021 143 K CA -0.016 56.304 56.287 0.055 0.000 0.913 143 K CB 1.799 34.323 32.500 0.040 0.000 1.062 143 K HN 0.647 nan 8.250 nan 0.000 0.485 144 V N -1.582 118.449 119.914 0.196 0.000 2.960 144 V HA 0.447 4.566 4.120 -0.001 0.000 0.315 144 V C -0.346 175.932 176.094 0.307 0.000 1.087 144 V CA -1.278 61.191 62.300 0.280 0.000 0.982 144 V CB 1.246 33.278 31.823 0.347 0.000 1.039 144 V HN 0.549 nan 8.190 nan 0.000 0.437 145 L N 2.886 124.281 121.223 0.286 0.000 2.455 145 L HA 0.451 4.790 4.340 -0.001 0.000 0.272 145 L C -0.154 176.998 176.870 0.470 0.000 1.174 145 L CA 0.568 55.555 54.840 0.246 0.000 0.869 145 L CB 0.422 42.436 42.059 -0.075 0.000 1.130 145 L HN 0.889 nan 8.230 nan 0.000 0.474 146 D N 4.043 124.657 120.400 0.357 0.000 2.990 146 D HA 0.303 4.942 4.640 -0.001 0.000 0.227 146 D C -0.751 175.627 176.300 0.131 0.000 1.249 146 D CA -0.495 53.648 54.000 0.238 0.000 0.891 146 D CB 1.899 42.817 40.800 0.196 0.000 1.647 146 D HN 0.271 nan 8.370 nan 0.000 0.530 147 I N 2.754 123.340 120.570 0.027 0.000 2.379 147 I HA 0.084 4.254 4.170 -0.001 0.000 0.290 147 I C 1.112 177.155 176.117 -0.123 0.000 1.063 147 I CA -0.297 60.983 61.300 -0.033 0.000 1.351 147 I CB 0.747 38.681 38.000 -0.110 0.000 1.410 147 I HN 0.327 nan 8.210 nan 0.000 0.505 148 E N 5.682 125.809 120.200 -0.122 0.000 2.480 148 E HA 0.053 4.403 4.350 -0.001 0.000 0.258 148 E C 1.165 177.643 176.600 -0.203 0.000 0.984 148 E CA 0.751 57.025 56.400 -0.210 0.000 0.930 148 E CB 0.397 30.000 29.700 -0.161 0.000 0.936 148 E HN 0.908 nan 8.360 nan 0.000 0.466 149 G N 4.112 112.744 108.800 -0.280 0.000 2.166 149 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.260 149 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.260 149 G C 0.287 175.082 174.900 -0.174 0.000 0.986 149 G CA 0.518 45.490 45.100 -0.214 0.000 0.683 149 G HN 0.800 nan 8.290 nan 0.000 0.527 150 Q N -1.941 117.745 119.800 -0.189 0.000 2.461 150 Q HA -0.255 4.085 4.340 -0.001 0.000 0.273 150 Q C 0.280 176.187 176.000 -0.155 0.000 1.163 150 Q CA 0.964 56.664 55.803 -0.172 0.000 0.929 150 Q CB -1.508 27.139 28.738 -0.151 0.000 1.334 150 Q HN 0.691 nan 8.270 nan 0.000 0.499 151 N N 1.705 120.323 118.700 -0.138 0.000 2.411 151 N HA 0.116 4.856 4.740 -0.001 0.000 0.259 151 N C -1.477 173.953 175.510 -0.133 0.000 1.103 151 N CA -1.898 51.086 53.050 -0.111 0.000 0.954 151 N CB 0.986 39.428 38.487 -0.075 0.000 1.085 151 N HN 0.003 nan 8.380 nan 0.000 0.485 152 P HA 0.106 nan 4.420 nan 0.000 0.255 152 P C -0.231 176.950 177.300 -0.197 0.000 1.248 152 P CA 0.030 62.976 63.100 -0.258 0.000 0.807 152 P CB 0.165 31.709 31.700 -0.260 0.000 1.150 153 A N 2.505 125.305 122.820 -0.034 0.000 2.407 153 A HA 0.441 4.761 4.320 -0.001 0.000 0.248 153 A C -2.084 175.645 177.584 0.242 0.000 1.082 153 A CA -1.503 50.594 52.037 0.099 0.000 0.785 153 A CB -0.773 18.265 19.000 0.064 0.000 1.020 153 A HN 0.059 nan 8.150 nan 0.000 0.489 154 P HA 0.165 nan 4.420 nan 0.000 0.267 154 P C 0.847 178.252 177.300 0.175 0.000 1.200 154 P CA 1.532 64.814 63.100 0.304 0.000 0.772 154 P CB 0.663 32.444 31.700 0.136 0.000 0.855 155 G N 1.154 110.051 108.800 0.163 0.000 2.176 155 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.253 155 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.253 155 G C 0.219 175.191 174.900 0.119 0.000 0.979 155 G CA 0.037 45.219 45.100 0.138 0.000 0.641 155 G HN 0.616 nan 8.290 nan 0.000 0.530 156 S N 1.649 117.421 115.700 0.119 0.000 2.565 156 S HA 0.484 4.953 4.470 -0.001 0.000 0.276 156 S C 0.558 175.212 174.600 0.089 0.000 1.326 156 S CA -0.379 57.868 58.200 0.078 0.000 1.045 156 S CB 1.213 64.437 63.200 0.040 0.000 0.918 156 S HN 0.345 nan 8.310 nan 0.000 0.505 157 K N 2.177 122.622 120.400 0.076 0.000 2.270 157 K HA 0.315 4.634 4.320 -0.001 0.000 0.276 157 K C -0.222 176.410 176.600 0.054 0.000 1.023 157 K CA -0.022 56.323 56.287 0.098 0.000 0.955 157 K CB 0.610 33.201 32.500 0.152 0.000 0.975 157 K HN 0.528 nan 8.250 nan 0.000 0.471 158 I N 4.945 125.555 120.570 0.068 0.000 2.315 158 I HA 0.280 4.450 4.170 -0.001 0.000 0.291 158 I C 0.616 176.736 176.117 0.004 0.000 1.006 158 I CA -0.542 60.799 61.300 0.068 0.000 1.265 158 I CB 0.420 38.462 38.000 0.070 0.000 1.387 158 I HN 0.461 nan 8.210 nan 0.000 0.475 159 I N 2.076 122.646 120.570 -0.000 0.000 3.067 159 I HA 0.645 4.815 4.170 -0.001 0.000 0.312 159 I C 0.181 176.359 176.117 0.101 0.000 1.073 159 I CA -0.743 60.534 61.300 -0.039 0.000 1.016 159 I CB 2.154 40.073 38.000 -0.136 0.000 1.227 159 I HN 0.466 nan 8.210 nan 0.000 0.456 160 T N -0.540 114.097 114.554 0.138 0.000 2.910 160 T HA 0.376 4.725 4.350 -0.001 0.000 0.293 160 T C -0.746 174.174 174.700 0.368 0.000 1.015 160 T CA -0.349 61.881 62.100 0.215 0.000 1.094 160 T CB 1.218 70.181 68.868 0.159 0.000 0.968 160 T HN 0.749 nan 8.240 nan 0.000 0.521 161 W N 0.936 122.270 121.300 0.056 0.000 3.137 161 W HA 0.250 4.909 4.660 -0.001 0.000 0.324 161 W C -1.405 175.142 176.519 0.047 0.000 1.253 161 W CA -0.831 56.539 57.345 0.042 0.000 1.183 161 W CB 1.919 31.405 29.460 0.043 0.000 1.424 161 W HN 0.634 nan 8.180 nan 0.000 0.566 162 D N 2.664 122.838 120.400 -0.376 0.000 2.488 162 D HA -0.037 4.602 4.640 -0.001 0.000 0.238 162 D C 0.318 176.627 176.300 0.015 0.000 1.138 162 D CA 0.790 54.667 54.000 -0.204 0.000 0.873 162 D CB 0.803 41.408 40.800 -0.325 0.000 1.183 162 D HN 0.178 nan 8.370 nan 0.000 0.458 163 Q N 2.049 121.853 119.800 0.006 0.000 2.286 163 Q HA -0.002 4.338 4.340 -0.001 0.000 0.290 163 Q C -0.538 175.483 176.000 0.035 0.000 1.049 163 Q CA 0.305 56.110 55.803 0.003 0.000 0.923 163 Q CB 0.452 29.082 28.738 -0.180 0.000 1.183 163 Q HN 0.233 nan 8.270 nan 0.000 0.383 164 K N 3.681 124.164 120.400 0.138 0.000 2.123 164 K HA 0.449 4.769 4.320 -0.001 0.000 0.259 164 K C -0.756 175.945 176.600 0.168 0.000 0.960 164 K CA -0.719 55.653 56.287 0.143 0.000 0.872 164 K CB 1.506 34.111 32.500 0.176 0.000 1.079 164 K HN 0.449 nan 8.250 nan 0.000 0.440 165 K N 0.774 121.245 120.400 0.118 0.000 2.328 165 K HA 0.619 4.939 4.320 -0.001 0.000 0.246 165 K C -0.024 176.635 176.600 0.097 0.000 0.955 165 K CA -0.771 55.603 56.287 0.145 0.000 0.817 165 K CB 2.040 34.597 32.500 0.095 0.000 1.208 165 K HN 0.843 nan 8.250 nan 0.000 0.432 166 G N 1.501 110.354 108.800 0.088 0.000 2.548 166 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.208 166 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.208 166 G C -2.294 172.611 174.900 0.007 0.000 1.308 166 G CA -0.782 44.342 45.100 0.040 0.000 0.924 166 G HN 0.417 nan 8.290 nan 0.000 0.540 167 P HA 0.044 nan 4.420 nan 0.000 0.225 167 P C 1.970 179.231 177.300 -0.065 0.000 1.156 167 P CA 2.443 65.512 63.100 -0.052 0.000 0.787 167 P CB -0.177 31.496 31.700 -0.045 0.000 0.802 168 T N -3.470 111.063 114.554 -0.035 0.000 3.163 168 T HA 0.142 4.492 4.350 -0.001 0.000 0.260 168 T C 1.585 176.263 174.700 -0.036 0.000 1.156 168 T CA 0.648 62.725 62.100 -0.037 0.000 1.072 168 T CB -0.811 68.052 68.868 -0.008 0.000 0.937 168 T HN 0.014 nan 8.240 nan 0.000 0.528 169 A N 0.683 123.485 122.820 -0.029 0.000 2.238 169 A HA 0.370 4.690 4.320 -0.001 0.000 0.208 169 A C 2.278 179.769 177.584 -0.156 0.000 1.177 169 A CA 0.437 52.468 52.037 -0.010 0.000 0.804 169 A CB -0.786 18.264 19.000 0.084 0.000 0.823 169 A HN 0.407 nan 8.150 nan 0.000 0.482 170 V N 2.159 121.946 119.914 -0.212 0.000 2.380 170 V HA -0.270 3.849 4.120 -0.001 0.000 0.251 170 V C 2.061 177.917 176.094 -0.398 0.000 1.063 170 V CA 2.570 64.671 62.300 -0.332 0.000 1.055 170 V CB -0.681 30.965 31.823 -0.295 0.000 0.657 170 V HN 0.910 nan 8.190 nan 0.000 0.455 171 N N -0.596 117.919 118.700 -0.308 0.000 2.449 171 N HA -0.074 4.665 4.740 -0.001 0.000 0.191 171 N C 1.272 176.587 175.510 -0.325 0.000 1.161 171 N CA 0.600 53.443 53.050 -0.344 0.000 0.863 171 N CB 0.065 38.406 38.487 -0.243 0.000 0.980 171 N HN 0.698 nan 8.380 nan 0.000 0.458 172 Q N 0.056 119.695 119.800 -0.268 0.000 2.171 172 Q HA 0.368 4.708 4.340 -0.001 0.000 0.218 172 Q C -0.324 175.475 176.000 -0.335 0.000 0.822 172 Q CA -0.109 55.649 55.803 -0.075 0.000 0.987 172 Q CB 1.241 30.127 28.738 0.246 0.000 1.144 172 Q HN 0.292 nan 8.270 nan 0.000 0.494 173 L N 0.661 121.470 121.223 -0.690 0.000 2.317 173 L HA 0.514 4.853 4.340 -0.001 0.000 0.281 173 L C -1.096 175.254 176.870 -0.867 0.000 1.024 173 L CA -0.697 53.724 54.840 -0.699 0.000 0.810 173 L CB 0.909 42.575 42.059 -0.655 0.000 1.240 173 L HN 0.044 nan 8.230 nan 0.000 0.427 174 W N 2.107 123.160 121.300 -0.413 0.000 2.962 174 W HA 0.615 5.275 4.660 -0.001 0.000 0.341 174 W C -0.762 175.287 176.519 -0.783 0.000 1.155 174 W CA -0.560 56.468 57.345 -0.528 0.000 1.165 174 W CB 1.314 30.443 29.460 -0.553 0.000 1.435 174 W HN 0.335 nan 8.180 nan 0.000 0.546 175 Y N -1.701 118.404 120.300 -0.325 0.000 2.655 175 Y HA 0.827 5.377 4.550 -0.001 0.000 0.336 175 Y C -0.492 175.483 175.900 0.125 0.000 1.154 175 Y CA -1.784 56.170 58.100 -0.243 0.000 1.055 175 Y CB 0.817 39.202 38.460 -0.125 0.000 1.295 175 Y HN 0.369 nan 8.280 nan 0.000 0.465 176 T N -0.270 114.489 114.554 0.342 0.000 2.824 176 T HA 0.470 4.820 4.350 -0.001 0.000 0.280 176 T C -0.463 174.361 174.700 0.207 0.000 0.995 176 T CA -0.655 61.549 62.100 0.173 0.000 1.009 176 T CB 1.268 70.257 68.868 0.201 0.000 0.955 176 T HN 0.792 nan 8.240 nan 0.000 0.452 177 D N 1.884 122.318 120.400 0.056 0.000 2.356 177 D HA 0.043 4.682 4.640 -0.001 0.000 0.258 177 D C 1.200 177.543 176.300 0.071 0.000 1.279 177 D CA -0.462 53.612 54.000 0.124 0.000 1.016 177 D CB 0.344 41.138 40.800 -0.010 0.000 1.107 177 D HN 0.607 nan 8.370 nan 0.000 0.544 178 Q N -1.563 118.267 119.800 0.049 0.000 2.437 178 Q HA -0.113 4.226 4.340 -0.001 0.000 0.210 178 Q C 1.036 177.045 176.000 0.015 0.000 0.972 178 Q CA 0.948 56.769 55.803 0.031 0.000 0.903 178 Q CB -0.012 28.741 28.738 0.026 0.000 0.967 178 Q HN 0.428 nan 8.270 nan 0.000 0.486 179 Q N -1.304 118.493 119.800 -0.005 0.000 2.247 179 Q HA 0.178 4.518 4.340 -0.001 0.000 0.204 179 Q C 0.729 176.722 176.000 -0.013 0.000 0.872 179 Q CA 0.571 56.369 55.803 -0.009 0.000 0.951 179 Q CB 1.135 29.865 28.738 -0.014 0.000 1.099 179 Q HN 0.421 nan 8.270 nan 0.000 0.501 180 G N -0.710 108.087 108.800 -0.005 0.000 2.157 180 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.239 180 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.239 180 G C -0.087 174.812 174.900 -0.002 0.000 0.982 180 G CA 0.054 45.160 45.100 0.010 0.000 0.650 180 G HN 0.203 nan 8.290 nan 0.000 0.527 181 V N 1.855 121.732 119.914 -0.062 0.000 2.509 181 V HA 0.494 4.613 4.120 -0.001 0.000 0.284 181 V C 1.182 177.218 176.094 -0.097 0.000 1.047 181 V CA -0.709 61.534 62.300 -0.094 0.000 0.952 181 V CB 1.550 33.222 31.823 -0.252 0.000 0.988 181 V HN 0.317 nan 8.190 nan 0.000 0.469 182 I N 6.456 127.030 120.570 0.006 0.000 2.618 182 I HA 0.245 4.414 4.170 -0.001 0.000 0.284 182 I C 0.441 176.526 176.117 -0.055 0.000 1.146 182 I CA 0.244 61.559 61.300 0.024 0.000 1.425 182 I CB 0.109 38.180 38.000 0.118 0.000 1.383 182 I HN 0.519 nan 8.210 nan 0.000 0.562 183 R N 3.890 124.234 120.500 -0.260 0.000 2.854 183 R HA 0.446 4.786 4.340 -0.001 0.000 0.271 183 R C -0.681 175.560 176.300 -0.099 0.000 0.994 183 R CA -0.989 54.956 56.100 -0.259 0.000 0.945 183 R CB 1.653 31.562 30.300 -0.653 0.000 1.194 183 R HN 0.556 nan 8.270 nan 0.000 0.476 184 S N 0.431 116.128 115.700 -0.005 0.000 2.548 184 S HA 0.062 4.532 4.470 -0.001 0.000 0.277 184 S C 1.155 175.649 174.600 -0.175 0.000 1.315 184 S CA -0.339 57.636 58.200 -0.377 0.000 1.050 184 S CB 0.790 63.679 63.200 -0.518 0.000 0.918 184 S HN 0.632 nan 8.310 nan 0.000 0.497 185 K N 3.127 123.360 120.400 -0.280 0.000 2.147 185 K HA -0.106 4.214 4.320 -0.001 0.000 0.205 185 K C 1.792 178.219 176.600 -0.289 0.000 1.049 185 K CA 1.186 57.341 56.287 -0.220 0.000 0.936 185 K CB -0.243 31.833 32.500 -0.706 0.000 0.722 185 K HN 0.642 nan 8.250 nan 0.000 0.446 186 L N 2.040 123.032 121.223 -0.385 0.000 2.017 186 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 186 L C 0.807 177.492 176.870 -0.307 0.000 1.073 186 L CA 2.099 56.728 54.840 -0.351 0.000 0.745 186 L CB -0.317 41.509 42.059 -0.388 0.000 0.894 186 L HN 0.494 nan 8.230 nan 0.000 0.432 187 N N -4.293 114.208 118.700 -0.332 0.000 2.081 187 N HA 0.056 4.795 4.740 -0.001 0.000 0.230 187 N C -0.177 175.253 175.510 -0.134 0.000 1.351 187 N CA 0.434 53.242 53.050 -0.402 0.000 0.840 187 N CB -0.086 37.802 38.487 -0.999 0.000 1.189 187 N HN 0.167 nan 8.380 nan 0.000 0.503 188 D N -0.357 120.064 120.400 0.036 0.000 3.059 188 D HA -0.175 4.465 4.640 -0.001 0.000 0.220 188 D C -0.846 175.670 176.300 0.360 0.000 1.169 188 D CA 0.738 54.880 54.000 0.236 0.000 0.902 188 D CB -1.364 39.596 40.800 0.266 0.000 1.116 188 D HN 0.203 nan 8.370 nan 0.000 0.417 189 F N 0.775 120.762 119.950 0.061 0.000 2.403 189 F HA 0.520 5.046 4.527 -0.001 0.000 0.320 189 F C 1.483 177.363 175.800 0.133 0.000 1.176 189 F CA -1.135 56.926 58.000 0.102 0.000 1.206 189 F CB 0.210 39.258 39.000 0.080 0.000 1.235 189 F HN -0.083 nan 8.300 nan 0.000 0.565 190 A N 2.157 125.199 122.820 0.371 0.000 2.271 190 A HA 0.570 4.890 4.320 -0.001 0.000 0.288 190 A C -0.056 177.711 177.584 0.305 0.000 1.094 190 A CA -0.612 51.629 52.037 0.339 0.000 0.828 190 A CB 0.109 19.381 19.000 0.454 0.000 1.091 190 A HN 0.609 nan 8.150 nan 0.000 0.493 191 I N 1.292 122.013 120.570 0.250 0.000 2.529 191 I HA 0.146 4.315 4.170 -0.001 0.000 0.284 191 I C 0.048 176.240 176.117 0.125 0.000 1.082 191 I CA 0.294 61.627 61.300 0.056 0.000 1.406 191 I CB 0.674 38.493 38.000 -0.301 0.000 1.405 191 I HN 0.643 nan 8.210 nan 0.000 0.548 192 D N 5.340 125.766 120.400 0.043 0.000 2.787 192 D HA 0.464 5.103 4.640 -0.001 0.000 0.246 192 D C -0.786 175.550 176.300 0.060 0.000 1.150 192 D CA -0.499 53.575 54.000 0.123 0.000 0.864 192 D CB 2.268 43.115 40.800 0.079 0.000 1.481 192 D HN 0.590 nan 8.370 nan 0.000 0.509 193 A N 2.713 125.638 122.820 0.174 0.000 2.701 193 A HA 0.263 4.582 4.320 -0.001 0.000 0.297 193 A C 1.230 178.851 177.584 0.063 0.000 1.197 193 A CA -0.292 51.830 52.037 0.141 0.000 0.963 193 A CB 0.131 19.346 19.000 0.358 0.000 1.175 193 A HN 0.423 nan 8.150 nan 0.000 0.531 194 S N 0.041 115.693 115.700 -0.079 0.000 2.423 194 S HA -0.032 4.437 4.470 -0.001 0.000 0.231 194 S C 0.700 175.103 174.600 -0.327 0.000 1.014 194 S CA 1.114 59.162 58.200 -0.252 0.000 0.965 194 S CB -0.253 62.693 63.200 -0.423 0.000 0.785 194 S HN 0.843 nan 8.310 nan 0.000 0.495 195 H N -0.638 118.469 119.070 0.062 0.000 2.771 195 H HA 0.340 4.896 4.556 -0.001 0.000 0.344 195 H C 1.234 176.601 175.328 0.065 0.000 1.260 195 H CA -0.739 55.341 56.048 0.054 0.000 1.276 195 H CB 0.798 30.585 29.762 0.042 0.000 1.881 195 H HN 0.031 nan 8.280 nan 0.000 0.615 196 E N 0.196 120.522 120.200 0.209 0.000 2.204 196 E HA -0.124 4.225 4.350 -0.001 0.000 0.194 196 E C -0.332 176.349 176.600 0.135 0.000 0.989 196 E CA 0.898 57.389 56.400 0.153 0.000 0.824 196 E CB 0.309 30.083 29.700 0.123 0.000 0.756 196 E HN 0.465 nan 8.360 nan 0.000 0.477 197 Q N 0.868 120.745 119.800 0.128 0.000 2.282 197 Q HA 0.281 4.621 4.340 -0.001 0.000 0.260 197 Q C -0.486 175.586 176.000 0.120 0.000 0.964 197 Q CA -0.917 54.958 55.803 0.120 0.000 0.880 197 Q CB 1.987 30.786 28.738 0.101 0.000 1.286 197 Q HN 0.193 nan 8.270 nan 0.000 0.445 198 I N 2.359 122.968 120.570 0.065 0.000 2.692 198 I HA 0.055 4.225 4.170 -0.001 0.000 0.284 198 I C 0.506 176.654 176.117 0.052 0.000 1.159 198 I CA 0.710 62.006 61.300 -0.006 0.000 1.423 198 I CB 0.200 38.108 38.000 -0.153 0.000 1.380 198 I HN 0.693 nan 8.210 nan 0.000 0.580 199 E N 2.483 122.719 120.200 0.060 0.000 2.423 199 E HA 0.439 4.789 4.350 -0.001 0.000 0.269 199 E C -0.671 176.003 176.600 0.124 0.000 0.948 199 E CA -0.845 55.621 56.400 0.110 0.000 0.802 199 E CB 1.816 31.607 29.700 0.152 0.000 1.339 199 E HN 0.634 nan 8.360 nan 0.000 0.445 200 T N -0.495 114.169 114.554 0.184 0.000 2.882 200 T HA 0.485 4.835 4.350 -0.001 0.000 0.287 200 T C -0.233 174.618 174.700 0.253 0.000 0.992 200 T CA -0.860 61.406 62.100 0.276 0.000 1.076 200 T CB 1.223 70.308 68.868 0.362 0.000 0.961 200 T HN 0.197 nan 8.240 nan 0.000 0.490 201 Q N 1.102 120.996 119.800 0.156 0.000 2.435 201 Q HA 0.418 4.758 4.340 -0.001 0.000 0.282 201 Q C -3.007 172.680 176.000 -0.521 0.000 1.020 201 Q CA -2.184 53.510 55.803 -0.182 0.000 0.820 201 Q CB 2.198 30.883 28.738 -0.090 0.000 1.436 201 Q HN 0.434 nan 8.270 nan 0.000 0.395 202 P HA -0.014 nan 4.420 nan 0.000 0.265 202 P C -0.378 176.814 177.300 -0.180 0.000 1.187 202 P CA 0.044 62.691 63.100 -0.754 0.000 0.766 202 P CB 0.193 31.549 31.700 -0.572 0.000 0.820 203 F N 3.072 122.961 119.950 -0.102 0.000 2.529 203 F HA 0.205 4.731 4.527 -0.001 0.000 0.365 203 F C 0.396 176.175 175.800 -0.036 0.000 1.102 203 F CA 0.358 58.345 58.000 -0.021 0.000 1.271 203 F CB 0.202 39.223 39.000 0.036 0.000 1.120 203 F HN 0.172 nan 8.300 nan 0.000 0.579 204 D N 7.971 127.787 120.400 -0.974 0.000 2.575 204 D HA 0.300 4.939 4.640 -0.001 0.000 0.250 204 D C -2.083 173.554 176.300 -1.105 0.000 1.279 204 D CA -2.205 51.342 54.000 -0.756 0.000 0.925 204 D CB 1.981 42.548 40.800 -0.388 0.000 1.261 204 D HN 0.218 nan 8.370 nan 0.000 0.567 205 P HA -0.039 nan 4.420 nan 0.000 0.228 205 P C 0.319 177.472 177.300 -0.245 0.000 1.151 205 P CA 0.532 63.343 63.100 -0.482 0.000 0.770 205 P CB 0.477 32.146 31.700 -0.051 0.000 0.786 206 N N -0.593 117.962 118.700 -0.241 0.000 2.230 206 N HA 0.015 4.754 4.740 -0.001 0.000 0.202 206 N C 0.155 175.577 175.510 -0.148 0.000 1.119 206 N CA 0.159 53.120 53.050 -0.148 0.000 0.851 206 N CB -0.186 38.234 38.487 -0.111 0.000 0.990 206 N HN 0.103 nan 8.380 nan 0.000 0.497 207 N N 1.974 120.554 118.700 -0.200 0.000 2.558 207 N HA 0.207 4.946 4.740 -0.001 0.000 0.242 207 N C -1.791 173.644 175.510 -0.125 0.000 0.979 207 N CA -1.861 51.098 53.050 -0.151 0.000 0.931 207 N CB 1.823 40.213 38.487 -0.162 0.000 1.122 207 N HN -0.080 nan 8.380 nan 0.000 0.508 208 P HA -0.108 nan 4.420 nan 0.000 0.221 208 P C 0.607 177.831 177.300 -0.127 0.000 1.145 208 P CA 0.907 63.938 63.100 -0.114 0.000 0.795 208 P CB 0.540 32.176 31.700 -0.106 0.000 0.775 209 K N -0.239 120.133 120.400 -0.047 0.000 2.487 209 K HA 0.055 4.375 4.320 -0.001 0.000 0.192 209 K C 1.589 178.343 176.600 0.256 0.000 1.027 209 K CA 0.317 56.649 56.287 0.075 0.000 1.054 209 K CB 0.084 32.636 32.500 0.087 0.000 0.824 209 K HN 0.275 nan 8.250 nan 0.000 0.510 210 R N -0.347 120.235 120.500 0.136 0.000 2.472 210 R HA 0.242 4.581 4.340 -0.001 0.000 0.279 210 R C -0.131 176.398 176.300 0.382 0.000 0.953 210 R CA -0.078 56.188 56.100 0.276 0.000 1.088 210 R CB 1.097 31.457 30.300 0.100 0.000 1.197 210 R HN -0.108 nan 8.270 nan 0.000 0.536 211 A N 0.798 123.685 122.820 0.112 0.000 2.328 211 A HA 0.470 4.790 4.320 -0.001 0.000 0.318 211 A C -1.558 175.868 177.584 -0.262 0.000 1.347 211 A CA -0.491 51.622 52.037 0.126 0.000 0.842 211 A CB 0.200 19.286 19.000 0.144 0.000 1.148 211 A HN 0.225 nan 8.150 nan 0.000 0.499 212 W N 2.242 123.572 121.300 0.049 0.000 2.666 212 W HA 0.707 5.367 4.660 -0.000 0.000 0.334 212 W C -0.055 176.453 176.519 -0.018 0.000 1.051 212 W CA -0.541 56.803 57.345 -0.003 0.000 1.224 212 W CB 1.593 31.029 29.460 -0.039 0.000 1.405 212 W HN 0.682 nan 8.180 nan 0.000 0.513 213 I N -0.538 120.124 120.570 0.153 0.000 2.934 213 I HA 0.720 4.889 4.170 -0.001 0.000 0.306 213 I C -0.822 175.336 176.117 0.068 0.000 1.110 213 I CA -1.540 59.805 61.300 0.075 0.000 1.019 213 I CB 1.554 39.564 38.000 0.016 0.000 1.227 213 I HN -0.014 nan 8.210 nan 0.000 0.434 214 V N 2.823 122.752 119.914 0.024 0.000 2.555 214 V HA 0.312 4.432 4.120 -0.001 0.000 0.286 214 V C 0.388 176.483 176.094 0.003 0.000 1.044 214 V CA 0.254 62.546 62.300 -0.013 0.000 1.026 214 V CB 0.970 32.736 31.823 -0.094 0.000 0.981 214 V HN 0.774 nan 8.190 nan 0.000 0.480 215 S N 3.626 119.338 115.700 0.020 0.000 2.673 215 S HA 0.601 5.071 4.470 -0.001 0.000 0.256 215 S C 0.304 174.922 174.600 0.029 0.000 1.141 215 S CA 0.394 58.606 58.200 0.021 0.000 1.109 215 S CB 0.341 63.559 63.200 0.029 0.000 1.101 215 S HN 1.717 nan 8.310 nan 0.000 0.471 216 G N 5.200 114.009 108.800 0.015 0.000 2.611 216 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.301 216 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.301 216 G C 0.107 175.024 174.900 0.029 0.000 1.233 216 G CA 0.697 45.808 45.100 0.018 0.000 0.993 216 G HN 1.266 nan 8.290 nan 0.000 0.553 217 N N 1.365 120.091 118.700 0.042 0.000 2.466 217 N HA 0.429 5.169 4.740 -0.001 0.000 0.251 217 N C 0.355 175.932 175.510 0.112 0.000 1.164 217 N CA 0.981 54.067 53.050 0.061 0.000 0.888 217 N CB 0.362 38.871 38.487 0.036 0.000 1.177 217 N HN 1.070 nan 8.380 nan 0.000 0.498 218 T N -3.060 111.572 114.554 0.130 0.000 2.865 218 T HA 0.566 4.915 4.350 -0.001 0.000 0.294 218 T C -0.886 173.912 174.700 0.164 0.000 1.119 218 T CA -1.026 61.196 62.100 0.203 0.000 1.007 218 T CB 1.380 70.341 68.868 0.156 0.000 1.225 218 T HN -0.067 nan 8.240 nan 0.000 0.515 219 I N 1.759 122.434 120.570 0.176 0.000 2.355 219 I HA 0.664 4.833 4.170 -0.001 0.000 0.288 219 I C 0.376 176.656 176.117 0.271 0.000 0.999 219 I CA -0.862 60.506 61.300 0.114 0.000 1.163 219 I CB 0.485 38.420 38.000 -0.108 0.000 1.316 219 I HN 1.059 nan 8.210 nan 0.000 0.454 220 A N 5.969 128.942 122.820 0.256 0.000 2.356 220 A HA 0.575 4.894 4.320 -0.001 0.000 0.323 220 A C -0.270 177.297 177.584 -0.028 0.000 1.119 220 A CA -0.667 51.482 52.037 0.187 0.000 0.790 220 A CB 1.498 20.534 19.000 0.060 0.000 1.273 220 A HN 0.703 nan 8.150 nan 0.000 0.452 221 Q N 0.985 120.529 119.800 -0.427 0.000 2.293 221 Q HA 0.232 4.571 4.340 -0.001 0.000 0.263 221 Q C 0.599 176.313 176.000 -0.476 0.000 1.002 221 Q CA -0.477 54.718 55.803 -1.013 0.000 0.910 221 Q CB 0.683 28.784 28.738 -1.061 0.000 1.185 221 Q HN 0.763 nan 8.270 nan 0.000 0.401 222 L N 4.044 125.016 121.223 -0.419 0.000 2.043 222 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 222 L C 1.927 178.692 176.870 -0.175 0.000 1.075 222 L CA 2.768 57.482 54.840 -0.211 0.000 0.752 222 L CB -0.600 41.373 42.059 -0.143 0.000 0.891 222 L HN 0.834 nan 8.230 nan 0.000 0.432 223 S N -2.558 113.016 115.700 -0.210 0.000 2.558 223 S HA 0.061 4.530 4.470 -0.001 0.000 0.217 223 S C 0.443 174.960 174.600 -0.138 0.000 0.975 223 S CA 0.215 58.326 58.200 -0.148 0.000 0.912 223 S CB -0.165 62.950 63.200 -0.141 0.000 0.776 223 S HN 0.548 nan 8.310 nan 0.000 0.526 224 D N 0.396 120.694 120.400 -0.171 0.000 2.337 224 D HA 0.290 4.929 4.640 -0.001 0.000 0.238 224 D C 0.465 176.694 176.300 -0.118 0.000 1.331 224 D CA -0.371 53.552 54.000 -0.128 0.000 0.967 224 D CB 0.789 41.518 40.800 -0.119 0.000 1.382 224 D HN -0.168 nan 8.370 nan 0.000 0.549 225 R N 1.527 121.979 120.500 -0.081 0.000 2.285 225 R HA -0.056 4.284 4.340 -0.001 0.000 0.213 225 R C 1.013 177.299 176.300 -0.023 0.000 1.068 225 R CA 0.483 56.553 56.100 -0.051 0.000 1.004 225 R CB -0.238 30.041 30.300 -0.034 0.000 0.873 225 R HN 0.434 nan 8.270 nan 0.000 0.467 226 D N -0.017 120.365 120.400 -0.029 0.000 2.310 226 D HA -0.066 4.574 4.640 -0.001 0.000 0.212 226 D C -0.019 176.279 176.300 -0.004 0.000 0.965 226 D CA 0.574 54.563 54.000 -0.017 0.000 0.879 226 D CB 0.284 41.065 40.800 -0.032 0.000 0.921 226 D HN -0.063 nan 8.370 nan 0.000 0.510 227 I N 1.857 122.427 120.570 0.000 0.000 2.336 227 I HA 0.257 4.426 4.170 -0.001 0.000 0.292 227 I C 0.194 176.422 176.117 0.185 0.000 0.991 227 I CA -0.940 60.400 61.300 0.068 0.000 1.227 227 I CB 0.899 38.924 38.000 0.041 0.000 1.366 227 I HN -0.147 nan 8.210 nan 0.000 0.466 228 V N 4.918 124.992 119.914 0.267 0.000 3.102 228 V HA 0.608 4.728 4.120 -0.001 0.000 0.312 228 V C -0.257 176.024 176.094 0.311 0.000 1.135 228 V CA -1.128 61.374 62.300 0.336 0.000 1.022 228 V CB 2.186 34.134 31.823 0.208 0.000 1.056 228 V HN 0.470 nan 8.190 nan 0.000 0.436 229 L N 1.993 123.338 121.223 0.203 0.000 2.452 229 L HA 0.517 4.857 4.340 -0.001 0.000 0.267 229 L C -0.147 176.874 176.870 0.250 0.000 1.188 229 L CA 0.427 55.291 54.840 0.040 0.000 0.821 229 L CB 0.500 42.401 42.059 -0.263 0.000 1.102 229 L HN 0.902 nan 8.230 nan 0.000 0.470 230 D N 2.575 123.095 120.400 0.200 0.000 2.891 230 D HA 0.252 4.892 4.640 -0.001 0.000 0.224 230 D C -0.767 175.609 176.300 0.126 0.000 1.321 230 D CA -0.476 53.625 54.000 0.168 0.000 0.929 230 D CB 1.600 42.474 40.800 0.124 0.000 1.551 230 D HN 0.270 nan 8.370 nan 0.000 0.574 231 I N 4.381 125.022 120.570 0.118 0.000 2.505 231 I HA 0.130 4.300 4.170 -0.001 0.000 0.287 231 I C 1.067 177.180 176.117 -0.006 0.000 1.104 231 I CA -0.228 61.117 61.300 0.075 0.000 1.387 231 I CB 0.429 38.465 38.000 0.060 0.000 1.404 231 I HN 0.297 nan 8.210 nan 0.000 0.528 232 I N 8.251 128.822 120.570 0.001 0.000 2.742 232 I HA -0.117 4.053 4.170 -0.001 0.000 0.287 232 I C 1.023 177.092 176.117 -0.080 0.000 1.186 232 I CA 0.431 61.693 61.300 -0.064 0.000 1.417 232 I CB -0.187 37.810 38.000 -0.005 0.000 1.377 232 I HN 0.680 nan 8.210 nan 0.000 0.556 233 K N 3.645 123.951 120.400 -0.157 0.000 3.020 233 K HA -0.221 4.099 4.320 -0.001 0.000 0.266 233 K C 0.455 177.007 176.600 -0.080 0.000 1.067 233 K CA 0.703 56.914 56.287 -0.126 0.000 0.780 233 K CB -1.395 31.053 32.500 -0.087 0.000 1.220 233 K HN 0.822 nan 8.250 nan 0.000 0.483 234 S N -0.186 115.470 115.700 -0.073 0.000 3.521 234 S HA -0.211 4.258 4.470 -0.001 0.000 0.362 234 S C 0.097 174.677 174.600 -0.034 0.000 1.044 234 S CA 1.166 59.335 58.200 -0.051 0.000 1.091 234 S CB -0.882 62.285 63.200 -0.056 0.000 0.908 234 S HN 0.603 nan 8.310 nan 0.000 0.473 235 D N 1.135 121.524 120.400 -0.018 0.000 2.412 235 D HA 0.138 4.777 4.640 -0.001 0.000 0.257 235 D C 0.877 177.177 176.300 0.000 0.000 1.217 235 D CA 0.349 54.349 54.000 -0.001 0.000 0.897 235 D CB 0.514 41.328 40.800 0.023 0.000 1.132 235 D HN 0.413 nan 8.370 nan 0.000 0.493 236 K N 2.199 122.593 120.400 -0.010 0.000 2.393 236 K HA 0.040 4.360 4.320 -0.001 0.000 0.193 236 K C 0.222 176.810 176.600 -0.021 0.000 1.026 236 K CA -0.106 56.170 56.287 -0.018 0.000 1.064 236 K CB 0.475 32.958 32.500 -0.028 0.000 0.833 236 K HN 0.418 nan 8.250 nan 0.000 0.521 237 E N 1.042 121.235 120.200 -0.011 0.000 2.366 237 E HA 0.167 4.516 4.350 -0.001 0.000 0.266 237 E C -0.273 176.318 176.600 -0.015 0.000 1.051 237 E CA -0.203 56.184 56.400 -0.022 0.000 0.884 237 E CB 0.916 30.613 29.700 -0.004 0.000 1.006 237 E HN 0.145 nan 8.360 nan 0.000 0.417 238 A N 0.838 123.611 122.820 -0.079 0.000 2.498 238 A HA 0.421 4.741 4.320 -0.001 0.000 0.239 238 A C 1.206 178.860 177.584 0.117 0.000 1.068 238 A CA 0.751 52.731 52.037 -0.095 0.000 0.766 238 A CB -0.239 18.453 19.000 -0.514 0.000 1.003 238 A HN 0.797 nan 8.150 nan 0.000 0.497 239 G N 0.045 109.037 108.800 0.320 0.000 2.159 239 G HA2 0.195 4.154 3.960 -0.001 0.000 0.227 239 G HA3 0.195 4.154 3.960 -0.001 0.000 0.227 239 G C 0.536 175.477 174.900 0.068 0.000 0.986 239 G CA 0.320 45.601 45.100 0.303 0.000 0.651 239 G HN 2.177 nan 8.290 nan 0.000 0.523 240 A N 0.100 122.969 122.820 0.082 0.000 2.462 240 A HA 0.610 4.929 4.320 -0.001 0.000 0.243 240 A C 0.465 178.052 177.584 0.005 0.000 1.076 240 A CA 0.294 52.379 52.037 0.081 0.000 0.773 240 A CB 0.140 19.189 19.000 0.082 0.000 1.010 240 A HN 0.612 nan 8.150 nan 0.000 0.493 241 H N -0.241 118.869 119.070 0.067 0.000 2.508 241 H HA 0.628 5.183 4.556 -0.001 0.000 0.358 241 H C -0.411 174.945 175.328 0.045 0.000 1.212 241 H CA 0.052 56.133 56.048 0.055 0.000 1.356 241 H CB 0.823 30.612 29.762 0.044 0.000 1.525 241 H HN 0.542 nan 8.280 nan 0.000 0.578 242 I N 1.245 121.907 120.570 0.154 0.000 2.569 242 I HA 0.312 4.482 4.170 -0.001 0.000 0.296 242 I C -0.402 175.755 176.117 0.066 0.000 1.028 242 I CA -0.596 60.750 61.300 0.077 0.000 1.082 242 I CB 1.217 39.218 38.000 0.000 0.000 1.264 242 I HN 0.680 nan 8.210 nan 0.000 0.429 243 C N 2.841 122.184 119.300 0.072 0.000 2.822 243 C HA 0.965 5.425 4.460 -0.001 0.000 0.341 243 C C 0.122 175.182 174.990 0.116 0.000 1.301 243 C CA -0.858 58.229 59.018 0.115 0.000 1.706 243 C CB 1.175 29.035 27.740 0.200 0.000 2.178 243 C HN 0.858 nan 8.230 nan 0.000 0.481 244 A N 1.191 124.117 122.820 0.175 0.000 2.260 244 A HA 0.668 4.988 4.320 -0.001 0.000 0.308 244 A C -0.741 177.055 177.584 0.353 0.000 1.254 244 A CA -0.303 51.884 52.037 0.251 0.000 0.874 244 A CB 0.321 19.523 19.000 0.338 0.000 1.153 244 A HN 0.958 nan 8.150 nan 0.000 0.527 245 W N 2.392 123.743 121.300 0.085 0.000 2.902 245 W HA 0.393 5.053 4.660 -0.000 0.000 0.346 245 W C -0.751 175.780 176.519 0.019 0.000 1.139 245 W CA -0.798 56.571 57.345 0.040 0.000 1.139 245 W CB 1.531 30.991 29.460 0.001 0.000 1.439 245 W HN 0.613 nan 8.180 nan 0.000 0.558 246 K N 2.192 122.380 120.400 -0.354 0.000 2.350 246 K HA -0.009 4.310 4.320 -0.001 0.000 0.279 246 K C 0.005 176.605 176.600 0.000 0.000 1.027 246 K CA -0.025 56.165 56.287 -0.162 0.000 0.969 246 K CB 0.770 33.123 32.500 -0.246 0.000 0.954 246 K HN 0.241 nan 8.250 nan 0.000 0.474 247 Q N 2.119 121.925 119.800 0.009 0.000 2.311 247 Q HA -0.006 4.333 4.340 -0.001 0.000 0.272 247 Q C -0.072 175.965 176.000 0.062 0.000 1.012 247 Q CA 0.582 56.387 55.803 0.003 0.000 0.891 247 Q CB 0.406 29.166 28.738 0.038 0.000 1.201 247 Q HN 0.741 nan 8.270 nan 0.000 0.391 248 H N 0.506 119.662 119.070 0.144 0.000 3.398 248 H HA 0.368 4.924 4.556 -0.001 0.000 0.260 248 H C 0.966 176.338 175.328 0.073 0.000 1.189 248 H CA -0.640 55.475 56.048 0.112 0.000 1.145 248 H CB 0.333 30.182 29.762 0.145 0.000 1.599 248 H HN 0.903 nan 8.280 nan 0.000 0.615 249 G N 0.188 109.171 108.800 0.305 0.000 2.179 249 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.260 249 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.260 249 G C 0.813 175.831 174.900 0.197 0.000 0.977 249 G CA 0.265 45.481 45.100 0.193 0.000 0.641 249 G HN 0.933 nan 8.290 nan 0.000 0.533 250 G N 0.069 109.099 108.800 0.383 0.000 2.606 250 G HA2 0.513 4.472 3.960 -0.001 0.000 0.252 250 G HA3 0.513 4.472 3.960 -0.001 0.000 0.252 250 G C -0.462 174.490 174.900 0.087 0.000 1.206 250 G CA -0.167 45.025 45.100 0.154 0.000 0.861 250 G HN 0.112 nan 8.290 nan 0.000 0.561 251 P HA -0.115 nan 4.420 nan 0.000 0.218 251 P C 1.533 178.762 177.300 -0.118 0.000 1.148 251 P CA 1.042 64.106 63.100 -0.059 0.000 0.822 251 P CB 0.122 31.785 31.700 -0.062 0.000 0.784 252 N N -0.547 118.113 118.700 -0.066 0.000 2.521 252 N HA -0.106 4.634 4.740 -0.001 0.000 0.188 252 N C 1.050 176.473 175.510 -0.144 0.000 1.146 252 N CA 0.706 53.690 53.050 -0.111 0.000 0.893 252 N CB -0.560 37.901 38.487 -0.044 0.000 0.975 252 N HN 0.296 nan 8.380 nan 0.000 0.451 253 Q N -0.306 119.427 119.800 -0.110 0.000 2.217 253 Q HA 0.223 4.562 4.340 -0.001 0.000 0.217 253 Q C -0.429 175.470 176.000 -0.168 0.000 0.844 253 Q CA -0.098 55.672 55.803 -0.053 0.000 0.957 253 Q CB 0.838 29.586 28.738 0.017 0.000 1.127 253 Q HN 0.275 nan 8.270 nan 0.000 0.503 254 K N 0.914 121.089 120.400 -0.374 0.000 2.227 254 K HA 0.395 4.714 4.320 -0.001 0.000 0.280 254 K C -1.023 175.226 176.600 -0.586 0.000 1.041 254 K CA -0.021 56.095 56.287 -0.285 0.000 0.905 254 K CB 0.855 33.255 32.500 -0.165 0.000 1.068 254 K HN -0.139 nan 8.250 nan 0.000 0.470 255 F N 2.137 122.092 119.950 0.008 0.000 2.576 255 F HA 0.485 5.011 4.527 -0.001 0.000 0.313 255 F C -0.103 175.698 175.800 0.001 0.000 1.078 255 F CA -0.995 57.008 58.000 0.005 0.000 0.921 255 F CB 1.419 40.414 39.000 -0.008 0.000 1.232 255 F HN 0.325 nan 8.300 nan 0.000 0.459 256 I N 3.682 124.375 120.570 0.205 0.000 2.493 256 I HA 0.505 4.674 4.170 -0.001 0.000 0.298 256 I C -1.197 174.991 176.117 0.119 0.000 0.998 256 I CA -0.837 60.533 61.300 0.116 0.000 1.137 256 I CB 1.067 39.113 38.000 0.078 0.000 1.310 256 I HN 0.327 nan 8.210 nan 0.000 0.445 257 I N 6.659 127.246 120.570 0.028 0.000 2.304 257 I HA 0.297 4.467 4.170 -0.001 0.000 0.291 257 I C -0.013 176.147 176.117 0.073 0.000 1.018 257 I CA -0.064 61.210 61.300 -0.043 0.000 1.260 257 I CB 0.848 38.637 38.000 -0.351 0.000 1.390 257 I HN 0.617 nan 8.210 nan 0.000 0.475 258 E N 5.289 125.636 120.200 0.245 0.000 2.141 258 E HA 0.324 4.674 4.350 -0.001 0.000 0.259 258 E C -0.719 176.124 176.600 0.405 0.000 0.883 258 E CA -0.400 56.165 56.400 0.275 0.000 0.744 258 E CB 1.107 30.963 29.700 0.261 0.000 1.150 258 E HN 0.545 nan 8.360 nan 0.000 0.420 259 S N 3.164 119.045 115.700 0.302 0.000 2.563 259 S HA -0.057 4.413 4.470 -0.001 0.000 0.284 259 S C 0.387 175.191 174.600 0.340 0.000 1.331 259 S CA -0.130 58.261 58.200 0.319 0.000 1.047 259 S CB 0.904 64.228 63.200 0.207 0.000 0.859 259 S HN 0.692 nan 8.310 nan 0.000 0.514 260 E N 0.000 120.389 120.200 0.315 0.000 2.725 260 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 260 E CA 0.000 56.580 56.400 0.300 0.000 0.976 260 E CB 0.000 29.810 29.700 0.183 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440