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 2w83_1_B DATA FIRST_RESID 12 DATA SEQUENCE MEMRILMLGL DAAGKTTILY KLKLGQSVTT IPTVGFNVET VTYKNVKFNV DATA SEQUENCE WDVGGLDKIR PLWRHYYTGT QGLIFVVDCA DRDRIDEARQ ELHRIINDRE DATA SEQUENCE MRDAIILIFA NKQDLPDAMK PHEIQEKLGL TRIRDRNWYV QPSCATSGDG DATA SEQUENCE LYEGLTWLTS N 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.213 176.300 -0.146 0.000 1.140 12 M CA 0.000 55.234 55.300 -0.111 0.000 0.988 12 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 13 E N 3.025 123.162 120.200 -0.105 0.000 2.183 13 E HA 0.750 5.101 4.350 0.000 0.000 0.271 13 E C -1.261 175.293 176.600 -0.076 0.000 0.919 13 E CA -0.575 55.770 56.400 -0.092 0.000 0.781 13 E CB 2.897 32.578 29.700 -0.032 0.000 1.140 13 E HN 0.548 nan 8.360 nan 0.000 0.402 14 M N 2.609 122.170 119.600 -0.065 0.000 2.213 14 M HA 0.317 4.797 4.480 0.000 0.000 0.286 14 M C -1.206 175.178 176.300 0.140 0.000 1.008 14 M CA -0.580 54.740 55.300 0.033 0.000 0.937 14 M CB 1.631 34.263 32.600 0.053 0.000 1.600 14 M HN 0.329 nan 8.290 nan 0.000 0.450 15 R N 4.862 125.441 120.500 0.132 0.000 2.216 15 R HA 0.466 4.806 4.340 0.000 0.000 0.332 15 R C -1.268 175.137 176.300 0.176 0.000 1.056 15 R CA -0.291 55.914 56.100 0.175 0.000 0.901 15 R CB 0.541 30.908 30.300 0.112 0.000 1.039 15 R HN 0.596 nan 8.270 nan 0.000 0.456 16 I N 5.871 126.589 120.570 0.247 0.000 2.378 16 I HA 0.233 4.404 4.170 0.000 0.000 0.291 16 I C -0.469 175.765 176.117 0.195 0.000 0.992 16 I CA -1.064 60.354 61.300 0.196 0.000 1.154 16 I CB 1.390 39.504 38.000 0.191 0.000 1.315 16 I HN 0.510 nan 8.210 nan 0.000 0.448 17 L N 7.599 128.882 121.223 0.099 0.000 2.287 17 L HA 0.513 4.853 4.340 0.000 0.000 0.287 17 L C -0.359 176.524 176.870 0.021 0.000 1.022 17 L CA -0.241 54.641 54.840 0.070 0.000 0.814 17 L CB 1.217 43.286 42.059 0.018 0.000 1.217 17 L HN 0.631 nan 8.230 nan 0.000 0.420 18 M N 6.355 125.957 119.600 0.004 0.000 2.047 18 M HA 0.510 4.990 4.480 0.000 0.000 0.342 18 M C -1.725 174.454 176.300 -0.202 0.000 1.058 18 M CA -0.168 55.097 55.300 -0.058 0.000 0.991 18 M CB 0.400 32.990 32.600 -0.016 0.000 1.474 18 M HN 0.563 nan 8.290 nan 0.000 0.419 19 L N 3.492 124.530 121.223 -0.308 0.000 2.271 19 L HA 1.071 5.411 4.340 0.000 0.000 0.265 19 L C 0.207 176.659 176.870 -0.697 0.000 1.013 19 L CA -1.069 53.380 54.840 -0.653 0.000 0.820 19 L CB 2.323 43.823 42.059 -0.932 0.000 1.352 19 L HN 0.838 nan 8.230 nan 0.000 0.443 20 G N -0.031 108.333 108.800 -0.727 0.000 2.345 20 G HA2 0.180 4.140 3.960 0.000 0.000 0.310 20 G HA3 0.180 4.140 3.960 0.000 0.000 0.310 20 G C -1.413 173.497 174.900 0.016 0.000 1.476 20 G CA -1.113 43.561 45.100 -0.710 0.000 0.978 20 G HN 0.418 nan 8.290 nan 0.000 0.656 21 L N 1.207 122.465 121.223 0.058 0.000 2.482 21 L HA 0.205 4.545 4.340 0.000 0.000 0.273 21 L C 1.029 177.959 176.870 0.099 0.000 1.228 21 L CA -0.504 54.429 54.840 0.155 0.000 0.827 21 L CB 0.172 42.294 42.059 0.105 0.000 1.099 21 L HN 0.806 nan 8.230 nan 0.000 0.494 22 D N 1.410 121.873 120.400 0.104 0.000 2.449 22 D HA 0.074 4.714 4.640 0.000 0.000 0.236 22 D C 0.783 177.104 176.300 0.035 0.000 1.149 22 D CA 0.452 54.495 54.000 0.070 0.000 0.878 22 D CB 0.988 41.822 40.800 0.058 0.000 1.198 22 D HN 0.801 nan 8.370 nan 0.000 0.446 23 A N 0.799 123.633 122.820 0.022 0.000 3.396 23 A HA -0.209 4.112 4.320 0.000 0.000 0.267 23 A C 1.676 179.255 177.584 -0.008 0.000 1.139 23 A CA 1.512 53.553 52.037 0.007 0.000 1.115 23 A CB -2.083 16.922 19.000 0.008 0.000 1.133 23 A HN 1.256 nan 8.150 nan 0.000 0.920 24 A N -1.419 121.390 122.820 -0.018 0.000 2.014 24 A HA 0.453 4.773 4.320 0.000 0.000 0.218 24 A C 2.549 180.102 177.584 -0.053 0.000 1.163 24 A CA 2.153 54.165 52.037 -0.043 0.000 0.652 24 A CB -0.537 18.412 19.000 -0.085 0.000 0.808 24 A HN 2.738 nan 8.150 nan 0.000 0.449 25 G N -1.334 107.437 108.800 -0.049 0.000 2.164 25 G HA2 -0.168 3.792 3.960 0.000 0.000 0.154 25 G HA3 -0.168 3.792 3.960 0.000 0.000 0.154 25 G C 0.775 175.633 174.900 -0.070 0.000 1.014 25 G CA 0.471 45.535 45.100 -0.060 0.000 0.683 25 G HN 0.420 nan 8.290 nan 0.000 0.500 26 K N -0.049 120.317 120.400 -0.056 0.000 2.009 26 K HA -0.080 4.240 4.320 0.000 0.000 0.210 26 K C 2.490 179.072 176.600 -0.031 0.000 1.049 26 K CA 1.996 58.250 56.287 -0.055 0.000 0.929 26 K CB -0.337 32.132 32.500 -0.051 0.000 0.714 26 K HN 0.303 nan 8.250 nan 0.000 0.440 27 T N 0.769 115.333 114.554 0.017 0.000 2.867 27 T HA -0.088 4.262 4.350 0.000 0.000 0.268 27 T C 1.896 176.667 174.700 0.119 0.000 1.057 27 T CA 1.580 63.739 62.100 0.098 0.000 1.136 27 T CB -0.318 68.620 68.868 0.117 0.000 0.874 27 T HN 0.289 nan 8.240 nan 0.000 0.466 28 T N 2.390 116.963 114.554 0.031 0.000 2.708 28 T HA 0.026 4.376 4.350 0.000 0.000 0.266 28 T C 1.982 176.657 174.700 -0.043 0.000 1.037 28 T CA 0.908 63.011 62.100 0.005 0.000 1.146 28 T CB -0.390 68.457 68.868 -0.034 0.000 0.865 28 T HN 0.330 nan 8.240 nan 0.000 0.435 29 I N 0.585 121.087 120.570 -0.113 0.000 2.179 29 I HA -0.148 4.023 4.170 0.000 0.000 0.242 29 I C 2.385 178.385 176.117 -0.195 0.000 1.088 29 I CA 0.881 62.056 61.300 -0.208 0.000 1.357 29 I CB -0.408 37.420 38.000 -0.287 0.000 1.051 29 I HN 0.160 nan 8.210 nan 0.000 0.409 30 L N 0.412 121.529 121.223 -0.177 0.000 1.989 30 L HA -0.259 4.082 4.340 0.000 0.000 0.211 30 L C 2.218 178.837 176.870 -0.419 0.000 1.071 30 L CA 2.170 56.819 54.840 -0.319 0.000 0.749 30 L CB -0.843 40.974 42.059 -0.403 0.000 0.890 30 L HN 0.180 nan 8.230 nan 0.000 0.431 31 Y N -1.224 119.033 120.300 -0.071 0.000 2.517 31 Y HA -0.020 4.531 4.550 0.000 0.000 0.281 31 Y C 2.391 178.260 175.900 -0.051 0.000 1.125 31 Y CA 0.799 58.867 58.100 -0.054 0.000 1.283 31 Y CB -0.268 38.164 38.460 -0.047 0.000 1.042 31 Y HN 0.164 nan 8.280 nan 0.000 0.547 32 K N 0.980 121.395 120.400 0.025 0.000 2.097 32 K HA -0.086 4.234 4.320 0.000 0.000 0.205 32 K C 1.590 178.173 176.600 -0.029 0.000 1.050 32 K CA 1.417 57.700 56.287 -0.008 0.000 0.938 32 K CB -0.524 31.943 32.500 -0.055 0.000 0.718 32 K HN 0.314 nan 8.250 nan 0.000 0.442 33 L N -0.018 121.131 121.223 -0.123 0.000 2.109 33 L HA -0.065 4.275 4.340 0.000 0.000 0.207 33 L C 2.315 179.156 176.870 -0.049 0.000 1.086 33 L CA 1.135 55.876 54.840 -0.165 0.000 0.760 33 L CB -0.304 41.569 42.059 -0.310 0.000 0.910 33 L HN 0.117 nan 8.230 nan 0.000 0.437 34 K N 0.540 120.898 120.400 -0.070 0.000 2.067 34 K HA -0.001 4.320 4.320 0.000 0.000 0.203 34 K C 1.691 178.324 176.600 0.055 0.000 1.048 34 K CA 1.411 57.684 56.287 -0.024 0.000 0.954 34 K CB 0.008 32.438 32.500 -0.117 0.000 0.737 34 K HN 0.141 nan 8.250 nan 0.000 0.444 35 L N -1.223 120.056 121.223 0.092 0.000 2.616 35 L HA 0.321 4.662 4.340 0.000 0.000 0.229 35 L C 0.998 177.911 176.870 0.071 0.000 1.110 35 L CA 0.309 55.208 54.840 0.098 0.000 0.884 35 L CB 0.460 42.598 42.059 0.132 0.000 1.115 35 L HN 0.527 nan 8.230 nan 0.000 0.481 36 G N 0.792 109.633 108.800 0.069 0.000 2.179 36 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 36 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 36 G C 0.141 175.069 174.900 0.046 0.000 0.977 36 G CA 0.611 45.749 45.100 0.063 0.000 0.641 36 G HN 0.514 nan 8.290 nan 0.000 0.533 37 Q N -0.718 119.107 119.800 0.042 0.000 2.501 37 Q HA 0.737 5.078 4.340 0.000 0.000 0.288 37 Q C -0.555 175.459 176.000 0.024 0.000 1.051 37 Q CA -0.451 55.368 55.803 0.026 0.000 0.788 37 Q CB 1.259 30.008 28.738 0.018 0.000 1.469 37 Q HN 0.262 nan 8.270 nan 0.000 0.416 38 S N 1.273 116.979 115.700 0.009 0.000 2.430 38 S HA 0.407 4.877 4.470 0.000 0.000 0.282 38 S C 0.279 174.877 174.600 -0.004 0.000 1.186 38 S CA -0.652 57.549 58.200 0.002 0.000 1.060 38 S CB 0.169 63.363 63.200 -0.009 0.000 0.966 38 S HN 0.543 nan 8.310 nan 0.000 0.501 39 V N 0.846 120.757 119.914 -0.004 0.000 2.834 39 V HA 0.686 4.806 4.120 0.000 0.000 0.313 39 V C 0.592 176.662 176.094 -0.041 0.000 1.060 39 V CA -1.016 61.264 62.300 -0.033 0.000 0.989 39 V CB 1.309 33.091 31.823 -0.068 0.000 1.041 39 V HN 0.698 nan 8.190 nan 0.000 0.459 40 T N 2.526 117.050 114.554 -0.051 0.000 2.916 40 T HA 0.471 4.821 4.350 0.000 0.000 0.303 40 T C 0.126 174.790 174.700 -0.061 0.000 1.025 40 T CA 0.593 62.665 62.100 -0.047 0.000 1.142 40 T CB -0.164 68.678 68.868 -0.044 0.000 0.947 40 T HN 1.533 nan 8.240 nan 0.000 0.544 41 T N 3.430 117.958 114.554 -0.043 0.000 2.893 41 T HA 0.692 5.042 4.350 0.000 0.000 0.291 41 T C -0.086 174.597 174.700 -0.029 0.000 1.028 41 T CA -1.037 61.038 62.100 -0.041 0.000 0.995 41 T CB 1.087 69.943 68.868 -0.020 0.000 1.051 41 T HN 0.838 nan 8.240 nan 0.000 0.470 42 I N -1.221 119.332 120.570 -0.028 0.000 2.910 42 I HA 0.762 4.932 4.170 0.000 0.000 0.310 42 I C -2.761 173.354 176.117 -0.004 0.000 1.043 42 I CA -3.203 58.087 61.300 -0.017 0.000 1.053 42 I CB 0.942 38.929 38.000 -0.021 0.000 1.242 42 I HN 0.343 nan 8.210 nan 0.000 0.452 43 P HA 0.065 nan 4.420 nan 0.000 0.261 43 P C -0.701 176.613 177.300 0.024 0.000 1.173 43 P CA 0.212 63.324 63.100 0.019 0.000 0.760 43 P CB 0.190 31.902 31.700 0.020 0.000 0.783 44 T N 2.826 117.405 114.554 0.041 0.000 2.737 44 T HA 0.234 4.585 4.350 0.000 0.000 0.296 44 T C 0.218 174.955 174.700 0.061 0.000 0.922 44 T CA -0.387 61.740 62.100 0.045 0.000 1.079 44 T CB 0.172 69.079 68.868 0.064 0.000 0.892 44 T HN 0.032 nan 8.240 nan 0.000 0.514 45 V N 4.133 124.073 119.914 0.042 0.000 2.383 45 V HA 0.695 4.815 4.120 0.000 0.000 0.275 45 V C 1.133 177.264 176.094 0.062 0.000 1.036 45 V CA 0.384 62.719 62.300 0.058 0.000 0.889 45 V CB 0.195 32.042 31.823 0.039 0.000 0.985 45 V HN 1.238 nan 8.190 nan 0.000 0.459 46 G N 5.065 113.944 108.800 0.131 0.000 2.520 46 G HA2 -0.129 3.831 3.960 0.000 0.000 0.248 46 G HA3 -0.129 3.831 3.960 0.000 0.000 0.248 46 G C -0.617 174.426 174.900 0.239 0.000 1.161 46 G CA 0.310 45.526 45.100 0.193 0.000 0.946 46 G HN 1.778 nan 8.290 nan 0.000 0.565 47 F N -0.335 119.642 119.950 0.044 0.000 2.686 47 F HA 0.802 5.329 4.527 0.000 0.000 0.311 47 F C -0.876 174.918 175.800 -0.009 0.000 1.128 47 F CA -1.289 56.704 58.000 -0.012 0.000 0.946 47 F CB 0.943 39.895 39.000 -0.079 0.000 1.336 47 F HN 0.635 nan 8.300 nan 0.000 0.457 48 N N 0.208 118.980 118.700 0.121 0.000 2.292 48 N HA 0.746 5.486 4.740 0.000 0.000 0.303 48 N C -1.984 173.550 175.510 0.039 0.000 1.140 48 N CA -1.151 51.921 53.050 0.036 0.000 0.788 48 N CB 2.822 41.396 38.487 0.146 0.000 1.361 48 N HN 0.689 nan 8.380 nan 0.000 0.489 49 V N 0.742 120.589 119.914 -0.111 0.000 2.777 49 V HA 0.501 4.621 4.120 0.000 0.000 0.306 49 V C -1.641 174.309 176.094 -0.240 0.000 1.112 49 V CA -0.292 61.806 62.300 -0.336 0.000 0.917 49 V CB 1.670 32.966 31.823 -0.879 0.000 1.018 49 V HN 0.627 nan 8.190 nan 0.000 0.426 50 E N 2.923 122.987 120.200 -0.226 0.000 2.408 50 E HA 0.483 4.833 4.350 0.000 0.000 0.275 50 E C -1.143 175.408 176.600 -0.081 0.000 0.935 50 E CA -0.676 55.632 56.400 -0.154 0.000 0.775 50 E CB 2.387 31.953 29.700 -0.224 0.000 1.277 50 E HN 0.627 nan 8.360 nan 0.000 0.455 51 T N 0.973 115.511 114.554 -0.027 0.000 2.744 51 T HA 0.400 4.751 4.350 0.000 0.000 0.291 51 T C -0.130 174.605 174.700 0.057 0.000 0.957 51 T CA -0.457 61.664 62.100 0.034 0.000 1.002 51 T CB 0.638 69.529 68.868 0.038 0.000 0.919 51 T HN 0.091 nan 8.240 nan 0.000 0.468 52 V N 4.326 124.313 119.914 0.122 0.000 2.417 52 V HA 0.440 4.561 4.120 0.000 0.000 0.291 52 V C 0.308 176.565 176.094 0.272 0.000 1.024 52 V CA -0.789 61.609 62.300 0.164 0.000 0.861 52 V CB 1.728 33.626 31.823 0.125 0.000 0.985 52 V HN 0.921 nan 8.190 nan 0.000 0.436 53 T N 5.083 119.773 114.554 0.227 0.000 2.771 53 T HA 0.620 4.971 4.350 0.000 0.000 0.281 53 T C -1.196 173.723 174.700 0.365 0.000 0.982 53 T CA -0.316 61.916 62.100 0.220 0.000 0.978 53 T CB 0.769 69.708 68.868 0.117 0.000 0.930 53 T HN 0.595 nan 8.240 nan 0.000 0.447 54 Y N 2.046 122.473 120.300 0.212 0.000 2.313 54 Y HA 0.347 4.897 4.550 0.000 0.000 0.320 54 Y C -0.082 175.934 175.900 0.192 0.000 1.171 54 Y CA -1.369 56.885 58.100 0.256 0.000 1.093 54 Y CB 0.860 39.562 38.460 0.403 0.000 1.224 54 Y HN 0.755 nan 8.280 nan 0.000 0.421 55 K N 4.639 124.896 120.400 -0.238 0.000 3.200 55 K HA -0.267 4.053 4.320 0.000 0.000 0.272 55 K C 0.313 176.843 176.600 -0.117 0.000 1.150 55 K CA 0.941 57.083 56.287 -0.242 0.000 0.801 55 K CB -1.050 31.270 32.500 -0.300 0.000 1.269 55 K HN 0.854 nan 8.250 nan 0.000 0.500 56 N N -1.025 117.632 118.700 -0.072 0.000 2.778 56 N HA -0.186 4.554 4.740 0.000 0.000 0.249 56 N C -0.916 174.532 175.510 -0.103 0.000 1.069 56 N CA 1.319 54.329 53.050 -0.067 0.000 0.831 56 N CB -0.360 38.087 38.487 -0.066 0.000 1.142 56 N HN 0.305 nan 8.380 nan 0.000 0.573 57 V N 0.187 120.013 119.914 -0.147 0.000 2.495 57 V HA 0.548 4.669 4.120 0.000 0.000 0.298 57 V C -0.174 175.670 176.094 -0.417 0.000 1.031 57 V CA -0.794 61.316 62.300 -0.317 0.000 0.871 57 V CB 1.609 33.167 31.823 -0.442 0.000 0.988 57 V HN 0.182 nan 8.190 nan 0.000 0.432 58 K N 6.187 126.370 120.400 -0.362 0.000 2.299 58 K HA 0.489 4.809 4.320 0.000 0.000 0.268 58 K C -1.260 175.210 176.600 -0.216 0.000 1.075 58 K CA -0.284 55.887 56.287 -0.194 0.000 0.936 58 K CB 0.416 32.869 32.500 -0.080 0.000 1.228 58 K HN 0.603 nan 8.250 nan 0.000 0.454 59 F N 2.867 122.856 119.950 0.065 0.000 2.421 59 F HA 0.241 4.768 4.527 0.001 0.000 0.358 59 F C 0.469 176.304 175.800 0.059 0.000 1.115 59 F CA -0.803 57.237 58.000 0.066 0.000 1.160 59 F CB 0.736 39.776 39.000 0.066 0.000 1.123 59 F HN 0.407 nan 8.300 nan 0.000 0.508 60 N N 2.974 121.822 118.700 0.248 0.000 2.439 60 N HA 0.248 4.988 4.740 0.000 0.000 0.243 60 N C -0.993 174.676 175.510 0.265 0.000 1.088 60 N CA -0.115 53.059 53.050 0.208 0.000 0.940 60 N CB 1.004 39.635 38.487 0.239 0.000 1.180 60 N HN 0.220 nan 8.380 nan 0.000 0.505 61 V N 3.045 123.041 119.914 0.137 0.000 2.348 61 V HA 0.277 4.397 4.120 0.000 0.000 0.270 61 V C -0.358 175.775 176.094 0.066 0.000 1.037 61 V CA -0.837 61.539 62.300 0.127 0.000 0.872 61 V CB 0.062 31.899 31.823 0.024 0.000 1.002 61 V HN 0.532 nan 8.190 nan 0.000 0.464 62 W N 3.108 124.412 121.300 0.006 0.000 2.332 62 W HA 0.458 5.119 4.660 0.000 0.000 0.306 62 W C 0.175 176.664 176.519 -0.050 0.000 1.149 62 W CA -0.544 56.796 57.345 -0.008 0.000 1.271 62 W CB 0.801 30.236 29.460 -0.042 0.000 1.243 62 W HN 0.574 nan 8.180 nan 0.000 0.459 63 D N 3.338 123.816 120.400 0.131 0.000 2.427 63 D HA 0.381 5.022 4.640 0.000 0.000 0.226 63 D C -1.283 175.068 176.300 0.084 0.000 1.076 63 D CA -0.324 53.712 54.000 0.059 0.000 0.849 63 D CB 0.928 41.743 40.800 0.025 0.000 1.052 63 D HN 0.044 nan 8.370 nan 0.000 0.515 64 V N 3.444 123.359 119.914 0.001 0.000 2.398 64 V HA 0.622 4.742 4.120 0.000 0.000 0.286 64 V C 1.364 177.562 176.094 0.173 0.000 1.026 64 V CA -0.986 61.329 62.300 0.025 0.000 0.868 64 V CB 1.487 33.220 31.823 -0.151 0.000 0.982 64 V HN 0.716 nan 8.190 nan 0.000 0.443 65 G N 3.100 112.036 108.800 0.226 0.000 2.138 65 G HA2 0.252 4.212 3.960 0.000 0.000 0.244 65 G HA3 0.252 4.212 3.960 0.000 0.000 0.244 65 G C 0.951 176.104 174.900 0.423 0.000 1.166 65 G CA 0.368 45.618 45.100 0.249 0.000 0.902 65 G HN 1.187 nan 8.290 nan 0.000 0.460 66 G N 1.990 110.995 108.800 0.343 0.000 3.159 66 G HA2 0.257 4.218 3.960 0.000 0.000 0.232 66 G HA3 0.257 4.218 3.960 0.000 0.000 0.232 66 G C 0.751 175.748 174.900 0.162 0.000 1.116 66 G CA -0.585 44.779 45.100 0.439 0.000 0.767 66 G HN 0.566 nan 8.290 nan 0.000 0.547 67 L N 0.845 122.124 121.223 0.093 0.000 2.543 67 L HA -0.006 4.334 4.340 0.000 0.000 0.285 67 L C 1.654 178.496 176.870 -0.046 0.000 1.236 67 L CA -0.444 54.411 54.840 0.025 0.000 0.871 67 L CB 0.625 42.700 42.059 0.027 0.000 1.121 67 L HN 0.060 nan 8.230 nan 0.000 0.501 68 D N 1.902 122.270 120.400 -0.053 0.000 2.133 68 D HA -0.216 4.424 4.640 0.000 0.000 0.195 68 D C 1.909 178.145 176.300 -0.106 0.000 0.997 68 D CA 1.445 55.388 54.000 -0.095 0.000 0.840 68 D CB 0.232 40.999 40.800 -0.054 0.000 0.947 68 D HN 0.487 nan 8.370 nan 0.000 0.452 69 K N 0.050 120.414 120.400 -0.060 0.000 2.113 69 K HA -0.167 4.154 4.320 0.000 0.000 0.208 69 K C 2.029 178.596 176.600 -0.056 0.000 1.047 69 K CA 1.565 57.825 56.287 -0.044 0.000 0.928 69 K CB -0.132 32.359 32.500 -0.015 0.000 0.716 69 K HN 0.378 nan 8.250 nan 0.000 0.446 70 I N -3.914 116.614 120.570 -0.070 0.000 4.082 70 I HA 0.121 4.292 4.170 0.000 0.000 0.337 70 I C 1.367 177.365 176.117 -0.199 0.000 1.352 70 I CA -0.322 60.947 61.300 -0.051 0.000 1.097 70 I CB 0.174 38.202 38.000 0.047 0.000 1.048 70 I HN -0.103 nan 8.210 nan 0.000 0.393 71 R N 1.861 122.101 120.500 -0.433 0.000 2.120 71 R HA -0.039 4.301 4.340 0.000 0.000 0.234 71 R C -0.531 175.374 176.300 -0.658 0.000 1.123 71 R CA 1.536 57.028 56.100 -1.013 0.000 0.975 71 R CB -1.445 28.229 30.300 -1.045 0.000 0.866 71 R HN 0.377 nan 8.270 nan 0.000 0.446 72 P HA -0.140 nan 4.420 nan 0.000 0.223 72 P C 0.764 177.987 177.300 -0.127 0.000 1.144 72 P CA 1.159 64.153 63.100 -0.178 0.000 0.783 72 P CB 0.002 31.646 31.700 -0.094 0.000 0.771 73 L N -3.267 117.935 121.223 -0.036 0.000 2.395 73 L HA -0.025 4.315 4.340 0.000 0.000 0.218 73 L C 2.059 179.085 176.870 0.260 0.000 1.130 73 L CA 0.503 55.446 54.840 0.171 0.000 0.826 73 L CB -0.794 41.453 42.059 0.314 0.000 0.941 73 L HN 0.044 nan 8.230 nan 0.000 0.451 74 W N 1.723 123.038 121.300 0.026 0.000 2.321 74 W HA -0.214 4.446 4.660 0.000 0.000 0.306 74 W C 2.808 179.091 176.519 -0.393 0.000 1.217 74 W CA 1.468 58.822 57.345 0.016 0.000 1.257 74 W CB -0.871 28.633 29.460 0.073 0.000 1.145 74 W HN 0.321 nan 8.180 nan 0.000 0.509 75 R N -0.402 119.772 120.500 -0.543 0.000 2.159 75 R HA -0.181 4.159 4.340 0.000 0.000 0.237 75 R C 1.613 177.362 176.300 -0.919 0.000 1.131 75 R CA 1.889 57.176 56.100 -1.354 0.000 0.982 75 R CB -1.317 28.515 30.300 -0.780 0.000 0.868 75 R HN 0.207 nan 8.270 nan 0.000 0.453 76 H N -0.583 118.266 119.070 -0.367 0.000 2.546 76 H HA -0.038 4.518 4.556 0.000 0.000 0.277 76 H C 0.540 175.549 175.328 -0.532 0.000 1.004 76 H CA 0.820 56.632 56.048 -0.393 0.000 1.231 76 H CB -0.032 29.503 29.762 -0.378 0.000 1.382 76 H HN 0.399 nan 8.280 nan 0.000 0.580 77 Y N -1.250 118.933 120.300 -0.194 0.000 2.458 77 Y HA 0.013 4.563 4.550 0.000 0.000 0.256 77 Y C 1.376 177.168 175.900 -0.180 0.000 1.159 77 Y CA -0.379 57.569 58.100 -0.254 0.000 1.261 77 Y CB 0.186 38.520 38.460 -0.211 0.000 1.119 77 Y HN 0.031 nan 8.280 nan 0.000 0.524 78 Y N 0.358 120.626 120.300 -0.054 0.000 2.274 78 Y HA -0.120 4.430 4.550 0.000 0.000 0.290 78 Y C 1.330 177.158 175.900 -0.120 0.000 1.145 78 Y CA 0.116 58.171 58.100 -0.075 0.000 1.203 78 Y CB -1.456 36.983 38.460 -0.035 0.000 0.984 78 Y HN -0.161 nan 8.280 nan 0.000 0.533 79 T N 0.871 115.434 114.554 0.016 0.000 2.800 79 T HA 0.265 4.615 4.350 0.000 0.000 0.283 79 T C 1.346 176.001 174.700 -0.075 0.000 0.999 79 T CA 1.208 63.287 62.100 -0.035 0.000 1.176 79 T CB -0.233 68.591 68.868 -0.074 0.000 0.973 79 T HN 0.677 nan 8.240 nan 0.000 0.519 80 G N 3.354 112.131 108.800 -0.039 0.000 2.159 80 G HA2 -0.285 3.675 3.960 0.000 0.000 0.256 80 G HA3 -0.285 3.675 3.960 0.000 0.000 0.256 80 G C 0.338 175.218 174.900 -0.033 0.000 0.977 80 G CA 0.070 45.149 45.100 -0.036 0.000 0.652 80 G HN 0.834 nan 8.290 nan 0.000 0.531 81 T N 0.598 115.128 114.554 -0.040 0.000 2.867 81 T HA 0.347 4.698 4.350 0.000 0.000 0.297 81 T C 1.420 176.115 174.700 -0.009 0.000 0.989 81 T CA 0.873 62.956 62.100 -0.028 0.000 1.159 81 T CB 1.234 70.079 68.868 -0.039 0.000 0.928 81 T HN 0.485 nan 8.240 nan 0.000 0.538 82 Q N 1.333 121.145 119.800 0.020 0.000 2.402 82 Q HA 0.264 4.604 4.340 0.000 0.000 0.231 82 Q C 1.050 177.074 176.000 0.039 0.000 0.888 82 Q CA -0.163 55.655 55.803 0.025 0.000 0.938 82 Q CB 0.858 29.617 28.738 0.035 0.000 1.086 82 Q HN 0.765 nan 8.270 nan 0.000 0.543 83 G N 0.659 109.498 108.800 0.064 0.000 2.701 83 G HA2 0.506 4.467 3.960 0.000 0.000 0.300 83 G HA3 0.506 4.467 3.960 0.000 0.000 0.300 83 G C -2.054 172.884 174.900 0.063 0.000 1.410 83 G CA -0.554 44.595 45.100 0.081 0.000 1.014 83 G HN 0.004 nan 8.290 nan 0.000 0.509 84 L N 2.446 123.700 121.223 0.052 0.000 2.289 84 L HA 0.706 5.046 4.340 0.000 0.000 0.285 84 L C -0.475 176.421 176.870 0.044 0.000 1.049 84 L CA -0.739 54.118 54.840 0.029 0.000 0.804 84 L CB 0.983 43.036 42.059 -0.010 0.000 1.195 84 L HN 0.416 nan 8.230 nan 0.000 0.428 85 I N 5.668 126.254 120.570 0.028 0.000 2.330 85 I HA 0.252 4.422 4.170 0.000 0.000 0.289 85 I C -1.086 175.065 176.117 0.056 0.000 1.001 85 I CA -0.319 60.985 61.300 0.006 0.000 1.193 85 I CB 1.052 39.053 38.000 0.000 0.000 1.345 85 I HN 0.525 nan 8.210 nan 0.000 0.461 86 F N 7.655 127.550 119.950 -0.091 0.000 2.361 86 F HA 0.484 5.011 4.527 0.000 0.000 0.364 86 F C -0.296 175.498 175.800 -0.011 0.000 1.117 86 F CA -0.564 57.389 58.000 -0.078 0.000 1.071 86 F CB 1.045 39.986 39.000 -0.098 0.000 1.188 86 F HN 0.030 nan 8.300 nan 0.000 0.464 87 V N 6.635 126.337 119.914 -0.353 0.000 2.439 87 V HA 0.490 4.610 4.120 0.000 0.000 0.282 87 V C -0.425 175.508 176.094 -0.269 0.000 1.039 87 V CA -0.690 61.514 62.300 -0.159 0.000 0.913 87 V CB 1.349 33.109 31.823 -0.105 0.000 0.983 87 V HN 0.497 nan 8.190 nan 0.000 0.460 88 V N 3.074 122.949 119.914 -0.065 0.000 2.588 88 V HA 0.353 4.474 4.120 0.000 0.000 0.304 88 V C -0.417 175.674 176.094 -0.005 0.000 1.042 88 V CA -0.705 61.581 62.300 -0.023 0.000 0.877 88 V CB 2.071 33.939 31.823 0.075 0.000 0.996 88 V HN 0.901 nan 8.190 nan 0.000 0.425 89 D N 2.802 123.198 120.400 -0.008 0.000 2.359 89 D HA 0.115 4.756 4.640 0.000 0.000 0.250 89 D C 0.924 177.231 176.300 0.012 0.000 1.264 89 D CA -0.080 53.919 54.000 -0.002 0.000 0.911 89 D CB 1.022 41.820 40.800 -0.003 0.000 1.056 89 D HN 0.601 nan 8.370 nan 0.000 0.499 90 C N 3.301 122.608 119.300 0.012 0.000 2.491 90 C HA 0.102 4.562 4.460 0.000 0.000 0.277 90 C C 2.132 177.130 174.990 0.013 0.000 1.455 90 C CA 0.662 59.689 59.018 0.016 0.000 1.758 90 C CB -1.288 26.462 27.740 0.017 0.000 1.745 90 C HN 0.741 nan 8.230 nan 0.000 0.558 91 A N -0.701 122.124 122.820 0.009 0.000 2.308 91 A HA 0.079 4.399 4.320 0.000 0.000 0.217 91 A C 0.720 178.310 177.584 0.010 0.000 1.216 91 A CA 0.502 52.544 52.037 0.008 0.000 0.864 91 A CB -0.146 18.857 19.000 0.004 0.000 0.902 91 A HN 0.448 nan 8.150 nan 0.000 0.499 92 D N 0.345 120.753 120.400 0.013 0.000 2.524 92 D HA 0.242 4.882 4.640 0.000 0.000 0.222 92 D C 1.115 177.427 176.300 0.021 0.000 1.142 92 D CA -0.202 53.808 54.000 0.016 0.000 0.973 92 D CB 0.122 40.934 40.800 0.019 0.000 1.025 92 D HN 0.282 nan 8.370 nan 0.000 0.519 93 R N 0.869 121.380 120.500 0.017 0.000 2.115 93 R HA -0.059 4.281 4.340 0.000 0.000 0.226 93 R C 0.816 177.126 176.300 0.017 0.000 1.100 93 R CA 0.657 56.767 56.100 0.017 0.000 0.980 93 R CB 0.305 30.613 30.300 0.013 0.000 0.875 93 R HN 0.277 nan 8.270 nan 0.000 0.445 94 D N 0.222 120.632 120.400 0.016 0.000 2.309 94 D HA -0.101 4.539 4.640 0.000 0.000 0.212 94 D C 1.198 177.510 176.300 0.021 0.000 0.968 94 D CA 1.070 55.080 54.000 0.016 0.000 0.882 94 D CB 0.147 40.955 40.800 0.013 0.000 0.918 94 D HN 0.197 nan 8.370 nan 0.000 0.503 95 R N -0.559 119.959 120.500 0.029 0.000 2.549 95 R HA 0.153 4.493 4.340 0.000 0.000 0.344 95 R C 1.388 177.722 176.300 0.057 0.000 0.979 95 R CA -0.220 55.905 56.100 0.041 0.000 1.140 95 R CB 0.517 30.843 30.300 0.042 0.000 1.377 95 R HN 0.008 nan 8.270 nan 0.000 0.541 96 I N 1.624 122.224 120.570 0.049 0.000 2.394 96 I HA -0.207 3.963 4.170 0.000 0.000 0.251 96 I C 1.586 177.739 176.117 0.060 0.000 1.136 96 I CA 1.738 63.073 61.300 0.058 0.000 1.425 96 I CB 0.002 38.025 38.000 0.039 0.000 1.079 96 I HN 0.072 nan 8.210 nan 0.000 0.425 97 D N -0.045 120.380 120.400 0.042 0.000 2.162 97 D HA -0.186 4.455 4.640 0.000 0.000 0.203 97 D C 1.973 178.303 176.300 0.050 0.000 0.967 97 D CA 0.880 54.900 54.000 0.033 0.000 0.840 97 D CB 0.115 40.923 40.800 0.014 0.000 0.972 97 D HN 0.514 nan 8.370 nan 0.000 0.482 98 E N 0.603 120.839 120.200 0.060 0.000 2.085 98 E HA -0.189 4.161 4.350 0.000 0.000 0.194 98 E C 1.936 178.616 176.600 0.134 0.000 0.994 98 E CA 1.033 57.478 56.400 0.076 0.000 0.801 98 E CB 0.076 29.815 29.700 0.066 0.000 0.743 98 E HN 0.142 nan 8.360 nan 0.000 0.453 99 A N 1.360 124.281 122.820 0.170 0.000 1.933 99 A HA -0.182 4.138 4.320 0.000 0.000 0.218 99 A C 2.184 179.901 177.584 0.222 0.000 1.175 99 A CA 1.400 53.619 52.037 0.302 0.000 0.628 99 A CB -0.511 18.676 19.000 0.311 0.000 0.814 99 A HN 0.189 nan 8.150 nan 0.000 0.444 100 R N -0.361 120.208 120.500 0.115 0.000 2.081 100 R HA -0.170 4.171 4.340 0.000 0.000 0.235 100 R C 2.312 178.669 176.300 0.096 0.000 1.131 100 R CA 1.810 57.953 56.100 0.071 0.000 0.960 100 R CB -0.305 30.020 30.300 0.041 0.000 0.856 100 R HN 0.715 nan 8.270 nan 0.000 0.436 101 Q N -0.140 119.705 119.800 0.075 0.000 2.050 101 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 101 Q C 1.978 178.033 176.000 0.092 0.000 0.980 101 Q CA 1.444 57.287 55.803 0.066 0.000 0.840 101 Q CB 0.005 28.771 28.738 0.046 0.000 0.898 101 Q HN 0.340 nan 8.270 nan 0.000 0.424 102 E N 0.651 120.933 120.200 0.138 0.000 2.106 102 E HA -0.169 4.181 4.350 0.000 0.000 0.192 102 E C 2.069 178.727 176.600 0.097 0.000 0.984 102 E CA 0.633 57.172 56.400 0.232 0.000 0.806 102 E CB -0.221 29.757 29.700 0.463 0.000 0.750 102 E HN 0.213 nan 8.360 nan 0.000 0.458 103 L N 1.305 122.375 121.223 -0.255 0.000 1.994 103 L HA -0.172 4.168 4.340 0.000 0.000 0.208 103 L C 2.212 178.835 176.870 -0.412 0.000 1.071 103 L CA 1.936 56.338 54.840 -0.729 0.000 0.745 103 L CB -0.726 40.684 42.059 -1.082 0.000 0.892 103 L HN 0.161 nan 8.230 nan 0.000 0.431 104 H N -0.927 118.015 119.070 -0.214 0.000 2.462 104 H HA -0.076 4.480 4.556 0.000 0.000 0.292 104 H C 2.373 177.656 175.328 -0.075 0.000 1.049 104 H CA 1.179 57.141 56.048 -0.144 0.000 1.334 104 H CB 0.181 29.870 29.762 -0.122 0.000 1.404 104 H HN 0.286 nan 8.280 nan 0.000 0.544 105 R N 0.746 121.290 120.500 0.072 0.000 2.103 105 R HA -0.139 4.201 4.340 0.000 0.000 0.234 105 R C 2.507 178.851 176.300 0.073 0.000 1.132 105 R CA 1.554 57.706 56.100 0.086 0.000 0.925 105 R CB -0.399 29.979 30.300 0.129 0.000 0.842 105 R HN 0.200 nan 8.270 nan 0.000 0.430 106 I N 0.723 121.331 120.570 0.064 0.000 2.091 106 I HA -0.324 3.846 4.170 0.000 0.000 0.239 106 I C 2.265 178.269 176.117 -0.188 0.000 1.061 106 I CA 1.819 63.113 61.300 -0.011 0.000 1.317 106 I CB -0.524 37.469 38.000 -0.012 0.000 1.031 106 I HN 0.320 nan 8.210 nan 0.000 0.401 107 I N -1.611 118.844 120.570 -0.191 0.000 2.756 107 I HA -0.133 4.037 4.170 0.000 0.000 0.262 107 I C 1.628 177.673 176.117 -0.121 0.000 1.225 107 I CA 1.476 62.662 61.300 -0.190 0.000 1.472 107 I CB -0.577 37.289 38.000 -0.222 0.000 1.094 107 I HN 0.240 nan 8.210 nan 0.000 0.454 108 N N 1.297 119.954 118.700 -0.073 0.000 2.398 108 N HA -0.007 4.733 4.740 0.000 0.000 0.188 108 N C 0.221 175.720 175.510 -0.019 0.000 1.122 108 N CA 0.274 53.308 53.050 -0.027 0.000 0.866 108 N CB -0.086 38.407 38.487 0.009 0.000 0.970 108 N HN 0.533 nan 8.380 nan 0.000 0.462 109 D N 0.906 121.283 120.400 -0.039 0.000 2.382 109 D HA -0.001 4.639 4.640 0.000 0.000 0.245 109 D C 1.232 177.518 176.300 -0.023 0.000 1.120 109 D CA -0.157 53.845 54.000 0.003 0.000 0.890 109 D CB 1.553 42.388 40.800 0.059 0.000 1.201 109 D HN -0.093 nan 8.370 nan 0.000 0.433 110 R N 2.469 122.980 120.500 0.018 0.000 2.119 110 R HA -0.196 4.144 4.340 0.000 0.000 0.246 110 R C 1.712 178.011 176.300 -0.002 0.000 1.146 110 R CA 1.866 57.972 56.100 0.010 0.000 0.962 110 R CB -0.006 30.309 30.300 0.026 0.000 0.863 110 R HN 0.589 nan 8.270 nan 0.000 0.442 111 E N -1.223 118.988 120.200 0.019 0.000 2.418 111 E HA -0.100 4.251 4.350 0.000 0.000 0.197 111 E C 0.771 177.324 176.600 -0.079 0.000 1.026 111 E CA 0.579 56.986 56.400 0.011 0.000 0.862 111 E CB 0.220 29.987 29.700 0.111 0.000 0.799 111 E HN 0.314 nan 8.360 nan 0.000 0.518 112 M N -0.811 118.692 119.600 -0.161 0.000 2.306 112 M HA 0.160 4.641 4.480 0.000 0.000 0.292 112 M C 1.252 177.472 176.300 -0.133 0.000 1.018 112 M CA 0.211 55.373 55.300 -0.229 0.000 1.007 112 M CB 0.310 32.633 32.600 -0.462 0.000 1.510 112 M HN -0.023 nan 8.290 nan 0.000 0.537 113 R N 0.601 121.052 120.500 -0.082 0.000 2.189 113 R HA -0.049 4.292 4.340 0.000 0.000 0.218 113 R C 0.403 176.686 176.300 -0.028 0.000 1.074 113 R CA 0.852 56.923 56.100 -0.048 0.000 0.991 113 R CB 0.178 30.461 30.300 -0.029 0.000 0.883 113 R HN 0.313 nan 8.270 nan 0.000 0.457 114 D N 0.217 120.600 120.400 -0.028 0.000 2.349 114 D HA 0.097 4.738 4.640 0.000 0.000 0.214 114 D C -0.058 176.236 176.300 -0.011 0.000 1.063 114 D CA 0.113 54.104 54.000 -0.015 0.000 0.847 114 D CB 0.486 41.277 40.800 -0.015 0.000 0.933 114 D HN 0.092 nan 8.370 nan 0.000 0.513 115 A N 0.741 123.549 122.820 -0.021 0.000 2.401 115 A HA 0.313 4.633 4.320 0.000 0.000 0.259 115 A C 0.258 177.864 177.584 0.036 0.000 1.103 115 A CA -0.364 51.668 52.037 -0.007 0.000 0.789 115 A CB 0.306 19.282 19.000 -0.040 0.000 1.035 115 A HN 0.008 nan 8.150 nan 0.000 0.491 116 I N 1.804 122.411 120.570 0.061 0.000 2.634 116 I HA 0.123 4.293 4.170 0.000 0.000 0.284 116 I C 0.031 176.283 176.117 0.224 0.000 1.124 116 I CA 0.633 62.017 61.300 0.140 0.000 1.417 116 I CB 0.704 38.732 38.000 0.047 0.000 1.396 116 I HN 0.458 nan 8.210 nan 0.000 0.571 117 I N 7.419 128.203 120.570 0.356 0.000 2.382 117 I HA 0.296 4.466 4.170 0.000 0.000 0.285 117 I C -0.947 175.278 176.117 0.179 0.000 1.007 117 I CA -0.647 60.790 61.300 0.228 0.000 1.142 117 I CB 1.336 39.419 38.000 0.139 0.000 1.289 117 I HN 0.267 nan 8.210 nan 0.000 0.453 118 L N 8.265 129.530 121.223 0.069 0.000 2.305 118 L HA 0.569 4.909 4.340 0.000 0.000 0.284 118 L C -0.685 176.063 176.870 -0.205 0.000 1.013 118 L CA -0.270 54.458 54.840 -0.187 0.000 0.819 118 L CB 0.878 42.838 42.059 -0.165 0.000 1.227 118 L HN 0.331 nan 8.230 nan 0.000 0.417 119 I N 5.413 125.854 120.570 -0.214 0.000 2.331 119 I HA 0.200 4.370 4.170 0.000 0.000 0.292 119 I C -0.558 175.466 176.117 -0.155 0.000 0.998 119 I CA -0.177 61.061 61.300 -0.103 0.000 1.267 119 I CB 0.825 38.792 38.000 -0.054 0.000 1.386 119 I HN 0.455 nan 8.210 nan 0.000 0.476 120 F N 4.679 124.623 119.950 -0.010 0.000 2.335 120 F HA 0.366 4.893 4.527 0.000 0.000 0.365 120 F C 0.960 176.740 175.800 -0.033 0.000 1.122 120 F CA -0.948 57.033 58.000 -0.031 0.000 1.151 120 F CB 0.889 39.856 39.000 -0.055 0.000 1.282 120 F HN 0.542 nan 8.300 nan 0.000 0.513 121 A N 4.914 127.838 122.820 0.173 0.000 2.785 121 A HA 0.083 4.403 4.320 0.000 0.000 0.294 121 A C 0.636 178.266 177.584 0.077 0.000 1.597 121 A CA -0.132 51.958 52.037 0.089 0.000 1.283 121 A CB -0.800 18.226 19.000 0.043 0.000 1.088 121 A HN 0.777 nan 8.150 nan 0.000 0.568 122 N N 1.300 120.030 118.700 0.050 0.000 2.476 122 N HA 0.212 4.952 4.740 0.000 0.000 0.275 122 N C -0.327 175.176 175.510 -0.012 0.000 1.190 122 N CA -0.406 52.641 53.050 -0.005 0.000 0.977 122 N CB 0.334 38.795 38.487 -0.044 0.000 1.200 122 N HN 0.522 nan 8.380 nan 0.000 0.515 123 K N 0.708 121.090 120.400 -0.029 0.000 3.251 123 K HA -0.141 4.179 4.320 0.000 0.000 0.282 123 K C 0.420 177.015 176.600 -0.008 0.000 1.201 123 K CA 0.181 56.455 56.287 -0.021 0.000 0.827 123 K CB -1.012 31.478 32.500 -0.017 0.000 1.286 123 K HN 0.666 nan 8.250 nan 0.000 0.503 124 Q N 0.704 120.501 119.800 -0.005 0.000 2.364 124 Q HA -0.155 4.185 4.340 0.000 0.000 0.209 124 Q C 1.629 177.631 176.000 0.003 0.000 0.977 124 Q CA 1.857 57.663 55.803 0.005 0.000 0.885 124 Q CB -0.037 28.708 28.738 0.013 0.000 0.941 124 Q HN 0.648 nan 8.270 nan 0.000 0.464 125 D N -0.013 120.385 120.400 -0.003 0.000 2.178 125 D HA -0.121 4.520 4.640 0.000 0.000 0.202 125 D C 0.854 177.153 176.300 -0.001 0.000 0.974 125 D CA 0.179 54.178 54.000 -0.003 0.000 0.841 125 D CB -0.224 40.572 40.800 -0.007 0.000 0.953 125 D HN 0.182 nan 8.370 nan 0.000 0.478 126 L N 1.131 122.353 121.223 -0.002 0.000 2.467 126 L HA 0.082 4.422 4.340 0.000 0.000 0.270 126 L C -0.972 175.900 176.870 0.002 0.000 1.205 126 L CA -1.421 53.419 54.840 -0.001 0.000 0.828 126 L CB 0.051 42.109 42.059 -0.002 0.000 1.101 126 L HN -0.168 nan 8.230 nan 0.000 0.479 127 P HA -0.169 nan 4.420 nan 0.000 0.205 127 P C -0.122 177.181 177.300 0.005 0.000 1.164 127 P CA 1.189 64.291 63.100 0.003 0.000 0.938 127 P CB 0.149 31.851 31.700 0.003 0.000 0.777 128 D N -0.044 120.359 120.400 0.005 0.000 2.564 128 D HA 0.377 5.017 4.640 0.000 0.000 0.226 128 D C -0.506 175.799 176.300 0.008 0.000 1.149 128 D CA 0.063 54.067 54.000 0.007 0.000 0.994 128 D CB 0.071 40.874 40.800 0.006 0.000 1.029 128 D HN 0.063 nan 8.370 nan 0.000 0.517 129 A N 2.612 125.437 122.820 0.009 0.000 2.330 129 A HA 0.547 4.867 4.320 0.000 0.000 0.327 129 A C 0.360 177.952 177.584 0.013 0.000 1.155 129 A CA -0.663 51.380 52.037 0.010 0.000 0.803 129 A CB 1.015 20.020 19.000 0.009 0.000 1.208 129 A HN 0.407 nan 8.150 nan 0.000 0.477 130 M N 1.748 121.357 119.600 0.015 0.000 2.245 130 M HA 0.131 4.611 4.480 0.000 0.000 0.344 130 M C 0.205 176.517 176.300 0.020 0.000 1.170 130 M CA 0.335 55.646 55.300 0.018 0.000 1.135 130 M CB 0.319 32.930 32.600 0.017 0.000 1.574 130 M HN 0.596 nan 8.290 nan 0.000 0.452 131 K N 3.404 123.819 120.400 0.025 0.000 2.126 131 K HA 0.231 4.551 4.320 0.000 0.000 0.257 131 K C -1.759 174.859 176.600 0.030 0.000 1.007 131 K CA -1.243 55.062 56.287 0.030 0.000 0.928 131 K CB 0.313 32.836 32.500 0.037 0.000 1.013 131 K HN 0.191 nan 8.250 nan 0.000 0.473 132 P HA -0.274 nan 4.420 nan 0.000 0.217 132 P C 0.871 178.172 177.300 0.002 0.000 1.162 132 P CA 1.517 64.611 63.100 -0.010 0.000 0.901 132 P CB 0.046 31.726 31.700 -0.033 0.000 0.793 133 H N -0.599 118.453 119.070 -0.030 0.000 2.456 133 H HA -0.108 4.448 4.556 0.000 0.000 0.296 133 H C 1.995 177.315 175.328 -0.013 0.000 1.079 133 H CA 1.507 57.547 56.048 -0.014 0.000 1.322 133 H CB 0.069 29.828 29.762 -0.004 0.000 1.388 133 H HN 0.232 nan 8.280 nan 0.000 0.538 134 E N 0.012 120.266 120.200 0.089 0.000 2.072 134 E HA -0.108 4.242 4.350 0.000 0.000 0.190 134 E C 2.236 178.826 176.600 -0.016 0.000 0.982 134 E CA 0.471 56.895 56.400 0.041 0.000 0.803 134 E CB 0.193 29.919 29.700 0.043 0.000 0.755 134 E HN 0.270 nan 8.360 nan 0.000 0.453 135 I N 1.719 122.275 120.570 -0.023 0.000 2.208 135 I HA -0.292 3.878 4.170 0.000 0.000 0.245 135 I C 2.616 178.672 176.117 -0.102 0.000 1.097 135 I CA 1.455 62.731 61.300 -0.041 0.000 1.363 135 I CB -1.397 36.590 38.000 -0.023 0.000 1.051 135 I HN 0.370 nan 8.210 nan 0.000 0.413 136 Q N 1.009 120.717 119.800 -0.153 0.000 2.077 136 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 136 Q C 2.076 177.921 176.000 -0.259 0.000 0.989 136 Q CA 2.168 57.816 55.803 -0.258 0.000 0.853 136 Q CB 0.029 28.595 28.738 -0.286 0.000 0.907 136 Q HN 0.540 nan 8.270 nan 0.000 0.418 137 E N -0.054 120.032 120.200 -0.191 0.000 2.047 137 E HA -0.171 4.179 4.350 0.000 0.000 0.191 137 E C 2.015 178.558 176.600 -0.096 0.000 0.987 137 E CA 1.083 57.406 56.400 -0.128 0.000 0.799 137 E CB 0.080 29.745 29.700 -0.059 0.000 0.752 137 E HN 0.115 nan 8.360 nan 0.000 0.449 138 K N 0.493 120.850 120.400 -0.071 0.000 2.211 138 K HA -0.020 4.300 4.320 0.000 0.000 0.203 138 K C 1.577 178.148 176.600 -0.048 0.000 1.050 138 K CA 0.627 56.888 56.287 -0.045 0.000 0.945 138 K CB 0.160 32.648 32.500 -0.020 0.000 0.732 138 K HN 0.061 nan 8.250 nan 0.000 0.451 139 L N -0.967 120.208 121.223 -0.079 0.000 2.591 139 L HA 0.165 4.505 4.340 0.000 0.000 0.228 139 L C 0.819 177.671 176.870 -0.031 0.000 1.133 139 L CA 0.345 55.141 54.840 -0.073 0.000 0.880 139 L CB 0.017 41.993 42.059 -0.137 0.000 1.033 139 L HN 0.426 nan 8.230 nan 0.000 0.450 140 G N 0.433 109.177 108.800 -0.093 0.000 2.176 140 G HA2 -0.293 3.668 3.960 0.000 0.000 0.252 140 G HA3 -0.293 3.668 3.960 0.000 0.000 0.252 140 G C 0.704 175.520 174.900 -0.139 0.000 1.024 140 G CA 0.354 45.398 45.100 -0.093 0.000 0.755 140 G HN 0.355 nan 8.290 nan 0.000 0.507 141 L N 0.267 121.259 121.223 -0.386 0.000 2.270 141 L HA 0.026 4.366 4.340 0.000 0.000 0.210 141 L C 3.172 179.673 176.870 -0.615 0.000 1.104 141 L CA 1.659 56.007 54.840 -0.820 0.000 0.804 141 L CB -0.691 40.424 42.059 -1.572 0.000 0.937 141 L HN 0.528 nan 8.230 nan 0.000 0.450 142 T N -1.353 113.019 114.554 -0.303 0.000 2.620 142 T HA -0.364 3.986 4.350 0.000 0.000 0.267 142 T C 1.919 176.702 174.700 0.140 0.000 1.044 142 T CA 1.775 63.875 62.100 -0.001 0.000 1.161 142 T CB -0.380 68.475 68.868 -0.022 0.000 0.862 142 T HN 0.145 nan 8.240 nan 0.000 0.438 143 R N 0.738 121.271 120.500 0.055 0.000 2.310 143 R HA 0.371 4.711 4.340 0.000 0.000 0.202 143 R C 0.090 176.461 176.300 0.117 0.000 0.933 143 R CA -0.073 56.076 56.100 0.083 0.000 1.054 143 R CB -0.579 29.741 30.300 0.033 0.000 0.985 143 R HN 0.565 nan 8.270 nan 0.000 0.489 144 I N 1.386 122.054 120.570 0.163 0.000 2.347 144 I HA 0.093 4.263 4.170 0.000 0.000 0.294 144 I C 0.779 177.107 176.117 0.353 0.000 1.090 144 I CA 0.136 61.565 61.300 0.214 0.000 1.314 144 I CB 0.989 39.063 38.000 0.123 0.000 1.423 144 I HN 0.098 nan 8.210 nan 0.000 0.503 145 R N 2.893 123.514 120.500 0.202 0.000 2.334 145 R HA -0.004 4.336 4.340 0.000 0.000 0.212 145 R C 1.299 177.668 176.300 0.114 0.000 0.897 145 R CA 0.201 56.390 56.100 0.149 0.000 1.056 145 R CB 0.164 30.521 30.300 0.094 0.000 1.046 145 R HN 0.688 nan 8.270 nan 0.000 0.513 146 D N 0.053 120.526 120.400 0.121 0.000 2.348 146 D HA -0.025 4.615 4.640 0.000 0.000 0.211 146 D C 0.147 176.506 176.300 0.099 0.000 0.998 146 D CA 0.323 54.374 54.000 0.086 0.000 0.873 146 D CB 0.420 41.260 40.800 0.066 0.000 0.925 146 D HN -0.105 nan 8.370 nan 0.000 0.524 147 R N 0.838 121.438 120.500 0.167 0.000 2.670 147 R HA 0.325 4.665 4.340 0.000 0.000 0.289 147 R C -0.495 175.945 176.300 0.234 0.000 0.965 147 R CA -0.829 55.388 56.100 0.194 0.000 0.899 147 R CB 0.831 31.260 30.300 0.215 0.000 1.173 147 R HN -0.070 nan 8.270 nan 0.000 0.456 148 N N 3.547 122.356 118.700 0.182 0.000 2.405 148 N HA 0.122 4.862 4.740 0.000 0.000 0.260 148 N C -0.622 175.155 175.510 0.446 0.000 1.152 148 N CA 0.174 53.348 53.050 0.207 0.000 0.948 148 N CB 0.567 39.130 38.487 0.127 0.000 1.111 148 N HN 0.462 nan 8.380 nan 0.000 0.485 149 W N 3.402 124.887 121.300 0.309 0.000 3.029 149 W HA 0.538 5.198 4.660 0.000 0.000 0.339 149 W C -1.807 174.648 176.519 -0.106 0.000 1.198 149 W CA -0.954 56.455 57.345 0.106 0.000 1.148 149 W CB 0.663 30.105 29.460 -0.030 0.000 1.451 149 W HN 0.311 nan 8.180 nan 0.000 0.564 150 Y N 0.709 120.797 120.300 -0.354 0.000 2.521 150 Y HA 0.474 5.024 4.550 0.000 0.000 0.332 150 Y C -1.645 174.048 175.900 -0.346 0.000 1.121 150 Y CA -0.975 56.741 58.100 -0.641 0.000 1.037 150 Y CB 1.933 39.285 38.460 -1.846 0.000 1.330 150 Y HN 0.333 nan 8.280 nan 0.000 0.452 151 V N 5.444 124.959 119.914 -0.665 0.000 2.347 151 V HA 0.405 4.525 4.120 0.000 0.000 0.280 151 V C -0.771 174.969 176.094 -0.590 0.000 1.021 151 V CA -0.578 61.456 62.300 -0.444 0.000 0.847 151 V CB 1.208 32.885 31.823 -0.242 0.000 0.990 151 V HN 0.654 nan 8.190 nan 0.000 0.444 152 Q N 8.464 128.147 119.800 -0.195 0.000 2.341 152 Q HA 0.485 4.825 4.340 0.000 0.000 0.268 152 Q C -2.722 173.368 176.000 0.150 0.000 1.013 152 Q CA -2.065 53.776 55.803 0.064 0.000 0.798 152 Q CB 2.364 31.232 28.738 0.216 0.000 1.253 152 Q HN 0.443 nan 8.270 nan 0.000 0.457 153 P HA 0.106 nan 4.420 nan 0.000 0.268 153 P C -1.068 176.313 177.300 0.136 0.000 1.205 153 P CA 0.097 63.258 63.100 0.102 0.000 0.771 153 P CB 1.009 32.749 31.700 0.066 0.000 0.858 154 S N 1.595 117.343 115.700 0.080 0.000 2.550 154 S HA 0.433 4.903 4.470 0.000 0.000 0.270 154 S C -1.385 173.185 174.600 -0.050 0.000 1.145 154 S CA -0.794 57.403 58.200 -0.004 0.000 0.852 154 S CB 1.156 64.272 63.200 -0.139 0.000 1.119 154 S HN 0.618 nan 8.310 nan 0.000 0.465 155 C N 2.640 121.897 119.300 -0.072 0.000 2.316 155 C HA 0.827 5.287 4.460 0.000 0.000 0.324 155 C C 1.531 176.452 174.990 -0.115 0.000 1.226 155 C CA 0.211 59.186 59.018 -0.073 0.000 1.450 155 C CB -0.084 27.634 27.740 -0.036 0.000 2.123 155 C HN 1.194 nan 8.230 nan 0.000 0.454 156 A N 3.542 126.278 122.820 -0.140 0.000 1.897 156 A HA -0.050 4.270 4.320 0.000 0.000 0.215 156 A C 2.109 179.632 177.584 -0.100 0.000 1.181 156 A CA 2.210 54.147 52.037 -0.166 0.000 0.620 156 A CB -0.941 17.956 19.000 -0.172 0.000 0.821 156 A HN 1.139 nan 8.150 nan 0.000 0.443 157 T N -1.742 112.772 114.554 -0.067 0.000 3.098 157 T HA -0.044 4.306 4.350 0.000 0.000 0.266 157 T C 1.519 176.201 174.700 -0.029 0.000 1.145 157 T CA 1.670 63.745 62.100 -0.041 0.000 1.092 157 T CB -0.289 68.560 68.868 -0.031 0.000 0.908 157 T HN 0.693 nan 8.240 nan 0.000 0.526 158 S N -0.518 115.162 115.700 -0.033 0.000 2.604 158 S HA 0.512 4.982 4.470 0.000 0.000 0.235 158 S C 1.797 176.392 174.600 -0.009 0.000 1.043 158 S CA 0.488 58.679 58.200 -0.016 0.000 0.997 158 S CB -0.009 63.185 63.200 -0.011 0.000 0.956 158 S HN 1.103 nan 8.310 nan 0.000 0.535 159 G N 1.379 110.160 108.800 -0.031 0.000 2.157 159 G HA2 -0.187 3.774 3.960 0.000 0.000 0.248 159 G HA3 -0.187 3.774 3.960 0.000 0.000 0.248 159 G C -0.477 174.425 174.900 0.003 0.000 0.979 159 G CA 0.090 45.180 45.100 -0.017 0.000 0.650 159 G HN 0.541 nan 8.290 nan 0.000 0.529 160 D N 0.561 120.954 120.400 -0.012 0.000 2.401 160 D HA 0.440 5.080 4.640 0.000 0.000 0.254 160 D C 1.442 177.745 176.300 0.005 0.000 1.192 160 D CA 1.758 55.766 54.000 0.013 0.000 0.885 160 D CB 0.630 41.436 40.800 0.010 0.000 1.147 160 D HN 1.183 nan 8.370 nan 0.000 0.478 161 G N 2.334 111.174 108.800 0.066 0.000 2.241 161 G HA2 -0.317 3.643 3.960 0.000 0.000 0.244 161 G HA3 -0.317 3.643 3.960 0.000 0.000 0.244 161 G C 1.313 176.309 174.900 0.160 0.000 0.998 161 G CA 0.318 45.491 45.100 0.120 0.000 0.621 161 G HN 0.505 nan 8.290 nan 0.000 0.519 162 L N -0.952 120.259 121.223 -0.019 0.000 2.017 162 L HA -0.018 4.322 4.340 0.000 0.000 0.208 162 L C 2.548 179.377 176.870 -0.068 0.000 1.073 162 L CA 1.838 56.573 54.840 -0.175 0.000 0.745 162 L CB -0.541 41.258 42.059 -0.434 0.000 0.894 162 L HN 0.344 nan 8.230 nan 0.000 0.432 163 Y N 0.117 120.386 120.300 -0.052 0.000 2.457 163 Y HA -0.145 4.405 4.550 0.000 0.000 0.292 163 Y C 2.468 178.437 175.900 0.115 0.000 1.125 163 Y CA 0.629 58.637 58.100 -0.154 0.000 1.254 163 Y CB -0.122 38.128 38.460 -0.350 0.000 1.012 163 Y HN 0.158 nan 8.280 nan 0.000 0.555 164 E N -0.381 119.988 120.200 0.281 0.000 2.106 164 E HA -0.102 4.248 4.350 0.000 0.000 0.192 164 E C 2.502 179.237 176.600 0.225 0.000 0.984 164 E CA 1.075 57.628 56.400 0.255 0.000 0.806 164 E CB -0.606 29.227 29.700 0.223 0.000 0.750 164 E HN 0.455 nan 8.360 nan 0.000 0.458 165 G N 0.873 109.825 108.800 0.253 0.000 2.446 165 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 165 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 165 G C 1.492 176.441 174.900 0.083 0.000 1.168 165 G CA 0.753 45.915 45.100 0.103 0.000 0.771 165 G HN 0.171 nan 8.290 nan 0.000 0.551 166 L N 0.602 121.873 121.223 0.080 0.000 2.131 166 L HA -0.073 4.267 4.340 0.000 0.000 0.210 166 L C 3.141 180.171 176.870 0.265 0.000 1.092 166 L CA 1.392 56.236 54.840 0.007 0.000 0.759 166 L CB -0.832 41.196 42.059 -0.052 0.000 0.903 166 L HN 0.183 nan 8.230 nan 0.000 0.435 167 T N -1.241 113.515 114.554 0.337 0.000 2.746 167 T HA -0.255 4.095 4.350 0.000 0.000 0.267 167 T C 1.379 176.168 174.700 0.148 0.000 1.039 167 T CA 1.536 63.794 62.100 0.262 0.000 1.142 167 T CB -0.393 68.622 68.868 0.246 0.000 0.866 167 T HN 0.508 nan 8.240 nan 0.000 0.444 168 W N 1.672 122.929 121.300 -0.071 0.000 2.358 168 W HA -0.022 4.638 4.660 0.000 0.000 0.303 168 W C 1.741 178.209 176.519 -0.085 0.000 1.208 168 W CA 0.813 58.047 57.345 -0.185 0.000 1.274 168 W CB -0.504 28.710 29.460 -0.410 0.000 1.138 168 W HN 0.155 nan 8.180 nan 0.000 0.515 169 L N -0.275 121.008 121.223 0.100 0.000 2.046 169 L HA -0.248 4.093 4.340 0.000 0.000 0.208 169 L C 2.427 179.301 176.870 0.007 0.000 1.077 169 L CA 1.880 56.729 54.840 0.014 0.000 0.747 169 L CB -1.282 40.874 42.059 0.162 0.000 0.896 169 L HN -0.083 nan 8.230 nan 0.000 0.432 170 T N -1.752 112.882 114.554 0.134 0.000 2.821 170 T HA -0.190 4.160 4.350 0.000 0.000 0.267 170 T C 2.133 176.778 174.700 -0.093 0.000 1.046 170 T CA 1.596 63.738 62.100 0.069 0.000 1.139 170 T CB -0.149 68.792 68.868 0.122 0.000 0.871 170 T HN 0.253 nan 8.240 nan 0.000 0.454 171 S N 0.924 116.522 115.700 -0.171 0.000 2.383 171 S HA 0.006 4.477 4.470 0.000 0.000 0.227 171 S C 0.968 175.354 174.600 -0.358 0.000 1.026 171 S CA 0.573 58.626 58.200 -0.245 0.000 0.981 171 S CB -0.269 62.776 63.200 -0.260 0.000 0.818 171 S HN 0.430 nan 8.310 nan 0.000 0.472 172 N N 0.000 118.363 118.700 -0.561 0.000 1.763 172 N HA 0.000 4.740 4.740 0.000 0.000 0.220 172 N CA 0.000 52.695 53.050 -0.592 0.000 0.885 172 N CB 0.000 37.817 38.487 -1.117 0.000 1.341 172 N HN 0.000 nan 8.380 nan 0.000 0.667