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 2b9o_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.004 19.000 0.007 0.000 0.831 3 R N 0.566 121.068 120.500 0.003 0.000 2.092 3 R HA -0.037 4.303 4.340 0.000 0.000 0.231 3 R C 1.698 177.998 176.300 0.001 0.000 1.119 3 R CA 1.823 57.924 56.100 0.002 0.000 0.970 3 R CB 0.100 30.401 30.300 0.000 0.000 0.864 3 R HN 0.819 nan 8.270 nan 0.000 0.440 4 R N -0.916 119.584 120.500 0.001 0.000 2.119 4 R HA 0.193 4.534 4.340 0.000 0.000 0.202 4 R C 1.456 177.757 176.300 0.002 0.000 1.114 4 R CA -0.135 55.966 56.100 0.001 0.000 1.089 4 R CB 0.111 30.411 30.300 0.000 0.000 1.000 4 R HN -0.024 nan 8.270 nan 0.000 0.487 5 R N 0.993 121.494 120.500 0.003 0.000 2.879 5 R HA 0.289 4.629 4.340 0.000 0.000 0.219 5 R C 0.134 176.437 176.300 0.005 0.000 1.167 5 R CA -0.336 55.766 56.100 0.004 0.000 1.062 5 R CB 0.337 30.639 30.300 0.003 0.000 1.093 5 R HN -0.074 nan 8.270 nan 0.000 0.510 6 R N -0.171 120.332 120.500 0.006 0.000 2.695 6 R HA 0.238 4.578 4.340 0.000 0.000 0.288 6 R C -1.532 174.772 176.300 0.007 0.000 1.344 6 R CA -0.242 55.863 56.100 0.008 0.000 1.005 6 R CB 1.589 31.894 30.300 0.009 0.000 1.233 6 R HN 0.742 nan 8.270 nan 0.000 0.442 7 A N 3.526 126.350 122.820 0.007 0.000 2.566 7 A HA 0.051 4.371 4.320 0.000 0.000 0.245 7 A C -0.129 177.459 177.584 0.006 0.000 1.056 7 A CA 0.248 52.288 52.037 0.005 0.000 0.757 7 A CB 0.011 19.014 19.000 0.004 0.000 0.979 7 A HN 0.697 nan 8.150 nan 0.000 0.508 8 E N 2.024 122.227 120.200 0.005 0.000 2.277 8 E HA 0.488 4.838 4.350 0.000 0.000 0.274 8 E C -0.478 176.125 176.600 0.005 0.000 1.022 8 E CA -0.998 55.406 56.400 0.006 0.000 0.853 8 E CB 0.570 30.273 29.700 0.006 0.000 1.086 8 E HN 0.253 nan 8.360 nan 0.000 0.397 9 V N 3.244 123.162 119.914 0.006 0.000 2.557 9 V HA -0.020 4.100 4.120 0.000 0.000 0.301 9 V C 0.984 177.081 176.094 0.005 0.000 1.026 9 V CA 0.060 62.363 62.300 0.005 0.000 1.137 9 V CB -0.316 31.511 31.823 0.008 0.000 0.917 9 V HN 0.544 nan 8.190 nan 0.000 0.484 10 R N 3.022 123.523 120.500 0.003 0.000 2.643 10 R HA 0.242 4.582 4.340 0.000 0.000 0.270 10 R C -0.156 176.147 176.300 0.004 0.000 1.061 10 R CA -0.366 55.735 56.100 0.002 0.000 1.107 10 R CB 0.502 30.802 30.300 -0.001 0.000 0.999 10 R HN 0.674 nan 8.270 nan 0.000 0.460 11 Q N 2.526 122.329 119.800 0.005 0.000 2.333 11 Q HA 0.349 4.689 4.340 0.000 0.000 0.265 11 Q C -1.520 174.483 176.000 0.005 0.000 0.989 11 Q CA -0.482 55.325 55.803 0.007 0.000 0.842 11 Q CB 1.245 29.987 28.738 0.008 0.000 1.262 11 Q HN 0.339 nan 8.270 nan 0.000 0.451 12 L N 2.034 123.261 121.223 0.007 0.000 2.334 12 L HA 0.506 4.846 4.340 0.000 0.000 0.270 12 L C -0.221 176.653 176.870 0.008 0.000 1.018 12 L CA -0.889 53.953 54.840 0.004 0.000 0.811 12 L CB 1.428 43.488 42.059 0.001 0.000 1.271 12 L HN 0.474 nan 8.230 nan 0.000 0.443 13 Q N 2.568 122.373 119.800 0.008 0.000 2.337 13 Q HA 0.316 4.656 4.340 0.000 0.000 0.255 13 Q C -2.233 173.776 176.000 0.016 0.000 0.997 13 Q CA -1.829 53.982 55.803 0.013 0.000 0.925 13 Q CB 0.538 29.283 28.738 0.012 0.000 1.212 13 Q HN 0.315 nan 8.270 nan 0.000 0.436 14 P HA -0.121 nan 4.420 nan 0.000 0.267 14 P C -0.111 177.212 177.300 0.038 0.000 1.201 14 P CA -0.114 63.003 63.100 0.029 0.000 0.775 14 P CB 0.563 32.286 31.700 0.039 0.000 0.854 15 D N 0.959 121.382 120.400 0.039 0.000 2.923 15 D HA -0.127 4.513 4.640 0.000 0.000 0.220 15 D C 0.902 177.271 176.300 0.115 0.000 1.099 15 D CA 0.495 54.536 54.000 0.070 0.000 0.807 15 D CB 0.113 40.968 40.800 0.091 0.000 1.155 15 D HN 0.237 nan 8.370 nan 0.000 0.524 16 L N 3.280 124.578 121.223 0.126 0.000 2.711 16 L HA -0.009 4.331 4.340 0.000 0.000 0.242 16 L C 1.341 178.258 176.870 0.078 0.000 1.153 16 L CA -0.179 54.718 54.840 0.095 0.000 0.898 16 L CB -0.087 42.023 42.059 0.086 0.000 1.044 16 L HN 0.373 nan 8.230 nan 0.000 0.437 17 V N -2.885 117.102 119.914 0.122 0.000 3.350 17 V HA 0.010 4.130 4.120 0.000 0.000 0.246 17 V C 1.134 177.109 176.094 -0.198 0.000 1.363 17 V CA 0.361 62.630 62.300 -0.051 0.000 1.162 17 V CB 0.325 32.119 31.823 -0.047 0.000 0.947 17 V HN 0.240 nan 8.190 nan 0.000 0.454 18 Y N 0.554 120.927 120.300 0.122 0.000 2.483 18 Y HA 0.506 5.056 4.550 0.000 0.000 0.258 18 Y C 1.804 177.734 175.900 0.050 0.000 1.083 18 Y CA 0.607 58.758 58.100 0.085 0.000 1.283 18 Y CB 0.878 39.398 38.460 0.099 0.000 1.178 18 Y HN 0.276 nan 8.280 nan 0.000 0.515 19 G N 1.712 110.613 108.800 0.168 0.000 2.289 19 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 19 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 19 G C -0.820 174.138 174.900 0.097 0.000 1.089 19 G CA 0.456 45.618 45.100 0.103 0.000 0.939 19 G HN 0.353 nan 8.290 nan 0.000 0.499 20 D N -1.189 119.267 120.400 0.092 0.000 2.649 20 D HA 0.549 5.189 4.640 0.000 0.000 0.249 20 D C 1.386 177.707 176.300 0.035 0.000 1.112 20 D CA 0.041 54.078 54.000 0.062 0.000 0.850 20 D CB 1.824 42.653 40.800 0.048 0.000 1.399 20 D HN 0.530 nan 8.370 nan 0.000 0.503 21 V N 2.250 122.189 119.914 0.041 0.000 3.306 21 V HA 0.062 4.182 4.120 0.000 0.000 0.264 21 V C 1.737 177.858 176.094 0.046 0.000 1.149 21 V CA 0.520 62.841 62.300 0.034 0.000 1.143 21 V CB -0.554 31.289 31.823 0.033 0.000 0.767 21 V HN 0.524 nan 8.190 nan 0.000 0.476 22 L N -0.016 121.252 121.223 0.075 0.000 2.270 22 L HA 0.157 4.497 4.340 0.000 0.000 0.210 22 L C 2.329 179.306 176.870 0.178 0.000 1.104 22 L CA 1.506 56.427 54.840 0.136 0.000 0.804 22 L CB -0.124 42.049 42.059 0.190 0.000 0.937 22 L HN 0.138 nan 8.230 nan 0.000 0.450 23 V N -0.833 119.098 119.914 0.028 0.000 2.379 23 V HA -0.214 3.906 4.120 0.000 0.000 0.245 23 V C 2.362 178.364 176.094 -0.153 0.000 1.044 23 V CA 2.117 64.298 62.300 -0.197 0.000 1.036 23 V CB -0.909 30.599 31.823 -0.526 0.000 0.664 23 V HN 0.507 nan 8.190 nan 0.000 0.453 24 T N 0.589 115.080 114.554 -0.104 0.000 2.867 24 T HA -0.079 4.271 4.350 0.000 0.000 0.268 24 T C 1.977 176.648 174.700 -0.048 0.000 1.057 24 T CA 1.357 63.400 62.100 -0.094 0.000 1.136 24 T CB -0.336 68.501 68.868 -0.051 0.000 0.874 24 T HN 0.531 nan 8.240 nan 0.000 0.466 25 A N 0.670 123.499 122.820 0.015 0.000 2.066 25 A HA 0.130 4.450 4.320 0.000 0.000 0.218 25 A C 1.881 179.510 177.584 0.074 0.000 1.157 25 A CA 0.691 52.748 52.037 0.034 0.000 0.670 25 A CB -0.716 18.315 19.000 0.052 0.000 0.804 25 A HN 0.508 nan 8.150 nan 0.000 0.453 26 F N 0.316 120.247 119.950 -0.031 0.000 2.270 26 F HA 0.077 4.604 4.527 0.000 0.000 0.295 26 F C 1.727 177.492 175.800 -0.058 0.000 1.087 26 F CA 0.854 58.854 58.000 -0.000 0.000 1.365 26 F CB -0.168 38.913 39.000 0.136 0.000 1.056 26 F HN 0.135 nan 8.300 nan 0.000 0.506 27 I N 0.815 121.174 120.570 -0.352 0.000 2.286 27 I HA -0.331 3.839 4.170 0.000 0.000 0.248 27 I C 1.874 177.817 176.117 -0.290 0.000 1.115 27 I CA 1.156 62.206 61.300 -0.417 0.000 1.392 27 I CB -0.654 37.154 38.000 -0.320 0.000 1.065 27 I HN 0.172 nan 8.210 nan 0.000 0.418 28 N N 0.884 119.473 118.700 -0.186 0.000 2.364 28 N HA -0.143 4.597 4.740 0.000 0.000 0.183 28 N C 1.579 177.009 175.510 -0.133 0.000 1.022 28 N CA 0.993 53.968 53.050 -0.125 0.000 0.883 28 N CB -0.070 38.372 38.487 -0.074 0.000 0.965 28 N HN 0.391 nan 8.380 nan 0.000 0.438 29 K N 0.433 120.721 120.400 -0.186 0.000 2.314 29 K HA 0.184 4.504 4.320 0.000 0.000 0.198 29 K C 1.791 178.266 176.600 -0.209 0.000 1.045 29 K CA 0.170 56.359 56.287 -0.163 0.000 0.988 29 K CB 0.393 32.830 32.500 -0.106 0.000 0.783 29 K HN 0.268 nan 8.250 nan 0.000 0.484 30 I N 0.803 121.182 120.570 -0.317 0.000 3.030 30 I HA -0.002 4.168 4.170 0.000 0.000 0.270 30 I C 1.488 177.516 176.117 -0.149 0.000 1.211 30 I CA -0.006 61.144 61.300 -0.249 0.000 1.479 30 I CB -0.040 37.767 38.000 -0.322 0.000 1.105 30 I HN 0.095 nan 8.210 nan 0.000 0.447 31 M N 3.851 123.365 119.600 -0.143 0.000 2.248 31 M HA 0.201 4.681 4.480 0.000 0.000 0.337 31 M C -0.298 175.961 176.300 -0.067 0.000 1.121 31 M CA 0.755 56.000 55.300 -0.093 0.000 1.155 31 M CB 0.378 32.925 32.600 -0.087 0.000 1.514 31 M HN 0.250 nan 8.290 nan 0.000 0.452 32 R N 2.570 123.041 120.500 -0.048 0.000 2.604 32 R HA 0.341 4.681 4.340 0.000 0.000 0.261 32 R C -1.255 175.029 176.300 -0.027 0.000 1.080 32 R CA -0.660 55.418 56.100 -0.036 0.000 0.917 32 R CB 0.615 30.895 30.300 -0.033 0.000 1.252 32 R HN 0.766 nan 8.270 nan 0.000 0.456 33 D N 0.556 120.943 120.400 -0.022 0.000 3.090 33 D HA -0.192 4.448 4.640 0.000 0.000 0.215 33 D C 1.008 177.299 176.300 -0.015 0.000 1.140 33 D CA 2.383 56.373 54.000 -0.016 0.000 0.937 33 D CB -1.249 39.543 40.800 -0.013 0.000 1.108 33 D HN 1.147 nan 8.370 nan 0.000 0.420 34 G N 0.209 108.998 108.800 -0.019 0.000 3.079 34 G HA2 -0.411 3.549 3.960 0.000 0.000 0.214 34 G HA3 -0.411 3.549 3.960 0.000 0.000 0.214 34 G C 0.348 175.237 174.900 -0.018 0.000 1.335 34 G CA 0.203 45.293 45.100 -0.017 0.000 0.822 34 G HN 0.399 nan 8.290 nan 0.000 0.545 35 K N 1.452 121.843 120.400 -0.014 0.000 4.389 35 K HA -0.148 4.172 4.320 0.000 0.000 0.248 35 K C 1.385 177.973 176.600 -0.018 0.000 0.791 35 K CA 1.117 57.396 56.287 -0.012 0.000 0.861 35 K CB -0.184 32.309 32.500 -0.013 0.000 2.068 35 K HN 0.627 nan 8.250 nan 0.000 0.382 36 K N 1.187 121.579 120.400 -0.013 0.000 2.305 36 K HA -0.103 4.217 4.320 0.000 0.000 0.199 36 K C 1.521 178.125 176.600 0.007 0.000 1.047 36 K CA 0.984 57.261 56.287 -0.017 0.000 0.976 36 K CB 0.115 32.607 32.500 -0.013 0.000 0.765 36 K HN 0.431 nan 8.250 nan 0.000 0.474 37 N N 0.346 119.058 118.700 0.020 0.000 2.004 37 N HA -0.215 4.525 4.740 0.000 0.000 0.196 37 N C 1.650 177.192 175.510 0.054 0.000 1.064 37 N CA 1.553 54.629 53.050 0.043 0.000 0.855 37 N CB -0.125 38.382 38.487 0.033 0.000 1.056 37 N HN 0.095 nan 8.380 nan 0.000 0.423 38 L N 0.341 121.584 121.223 0.034 0.000 2.201 38 L HA 0.136 4.476 4.340 0.000 0.000 0.212 38 L C 2.055 178.937 176.870 0.020 0.000 1.105 38 L CA 1.314 56.175 54.840 0.035 0.000 0.775 38 L CB -0.657 41.414 42.059 0.021 0.000 0.913 38 L HN 0.330 nan 8.230 nan 0.000 0.440 39 A N -0.892 121.921 122.820 -0.011 0.000 2.019 39 A HA -0.077 4.243 4.320 0.000 0.000 0.219 39 A C 2.374 179.917 177.584 -0.069 0.000 1.164 39 A CA 1.576 53.579 52.037 -0.057 0.000 0.644 39 A CB -0.735 18.213 19.000 -0.088 0.000 0.805 39 A HN 0.485 nan 8.150 nan 0.000 0.449 40 A N -0.419 122.383 122.820 -0.031 0.000 1.935 40 A HA 0.027 4.347 4.320 0.000 0.000 0.214 40 A C 2.179 179.756 177.584 -0.013 0.000 1.178 40 A CA 0.859 52.848 52.037 -0.080 0.000 0.640 40 A CB -0.333 18.691 19.000 0.040 0.000 0.825 40 A HN 0.490 nan 8.150 nan 0.000 0.447 41 R N -0.177 120.426 120.500 0.171 0.000 2.083 41 R HA -0.118 4.222 4.340 0.000 0.000 0.237 41 R C 1.944 178.342 176.300 0.164 0.000 1.137 41 R CA 1.731 57.984 56.100 0.256 0.000 0.951 41 R CB -0.648 29.750 30.300 0.164 0.000 0.851 41 R HN 0.546 nan 8.270 nan 0.000 0.434 42 I N 0.267 120.892 120.570 0.090 0.000 2.118 42 I HA -0.331 3.839 4.170 0.000 0.000 0.241 42 I C 2.362 178.534 176.117 0.092 0.000 1.070 42 I CA 1.501 62.846 61.300 0.073 0.000 1.327 42 I CB -0.391 37.635 38.000 0.043 0.000 1.034 42 I HN 0.092 nan 8.210 nan 0.000 0.405 43 F N 1.099 121.001 119.950 -0.080 0.000 2.126 43 F HA -0.299 4.228 4.527 0.000 0.000 0.299 43 F C 2.264 178.027 175.800 -0.060 0.000 1.096 43 F CA 1.630 59.581 58.000 -0.082 0.000 1.255 43 F CB -0.622 38.243 39.000 -0.226 0.000 0.997 43 F HN 0.027 nan 8.300 nan 0.000 0.479 44 Y N 0.289 120.557 120.300 -0.054 0.000 2.220 44 Y HA -0.194 4.356 4.550 0.000 0.000 0.291 44 Y C 2.515 178.348 175.900 -0.111 0.000 1.129 44 Y CA 0.841 58.853 58.100 -0.146 0.000 1.161 44 Y CB -0.545 37.934 38.460 0.032 0.000 0.997 44 Y HN 0.021 nan 8.280 nan 0.000 0.522 45 D N 0.236 120.704 120.400 0.113 0.000 2.149 45 D HA -0.196 4.444 4.640 0.000 0.000 0.198 45 D C 2.206 178.519 176.300 0.021 0.000 0.990 45 D CA 1.404 55.441 54.000 0.063 0.000 0.839 45 D CB -0.271 40.568 40.800 0.064 0.000 0.948 45 D HN 0.385 nan 8.370 nan 0.000 0.460 46 A N 0.567 123.382 122.820 -0.007 0.000 1.898 46 A HA -0.171 4.149 4.320 0.000 0.000 0.216 46 A C 2.589 180.129 177.584 -0.074 0.000 1.181 46 A CA 1.167 53.198 52.037 -0.010 0.000 0.620 46 A CB -0.927 18.098 19.000 0.040 0.000 0.819 46 A HN 0.332 nan 8.150 nan 0.000 0.442 47 C N -0.561 118.606 119.300 -0.220 0.000 2.413 47 C HA -0.084 4.376 4.460 0.000 0.000 0.277 47 C C 2.730 177.691 174.990 -0.049 0.000 1.265 47 C CA 1.351 60.246 59.018 -0.205 0.000 1.752 47 C CB -1.033 26.523 27.740 -0.306 0.000 1.998 47 C HN 0.597 nan 8.230 nan 0.000 0.489 48 K N 0.474 120.866 120.400 -0.013 0.000 2.062 48 K HA 0.007 4.327 4.320 0.000 0.000 0.205 48 K C 1.714 178.325 176.600 0.019 0.000 1.051 48 K CA 1.169 57.464 56.287 0.014 0.000 0.941 48 K CB -0.201 32.314 32.500 0.024 0.000 0.719 48 K HN 0.482 nan 8.250 nan 0.000 0.440 49 I N 1.112 121.697 120.570 0.025 0.000 2.286 49 I HA -0.268 3.902 4.170 0.000 0.000 0.248 49 I C 2.156 178.297 176.117 0.040 0.000 1.115 49 I CA 1.079 62.405 61.300 0.045 0.000 1.392 49 I CB -0.260 37.784 38.000 0.074 0.000 1.065 49 I HN 0.106 nan 8.210 nan 0.000 0.418 50 I N 0.397 120.982 120.570 0.026 0.000 2.163 50 I HA -0.329 3.841 4.170 0.000 0.000 0.243 50 I C 2.635 178.759 176.117 0.013 0.000 1.085 50 I CA 1.400 62.710 61.300 0.017 0.000 1.347 50 I CB -0.393 37.608 38.000 0.002 0.000 1.044 50 I HN 0.312 nan 8.210 nan 0.000 0.408 51 Q N 0.252 120.061 119.800 0.014 0.000 2.167 51 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 51 Q C 2.058 178.067 176.000 0.015 0.000 0.970 51 Q CA 1.164 56.977 55.803 0.017 0.000 0.855 51 Q CB -0.294 28.457 28.738 0.021 0.000 0.911 51 Q HN 0.563 nan 8.270 nan 0.000 0.438 52 E N 0.857 121.068 120.200 0.018 0.000 2.028 52 E HA -0.096 4.254 4.350 0.000 0.000 0.191 52 E C 1.962 178.570 176.600 0.014 0.000 0.988 52 E CA 0.700 57.111 56.400 0.018 0.000 0.799 52 E CB 0.124 29.840 29.700 0.026 0.000 0.755 52 E HN 0.244 nan 8.360 nan 0.000 0.447 53 K N 0.127 120.535 120.400 0.013 0.000 1.965 53 K HA -0.050 4.270 4.320 0.000 0.000 0.214 53 K C 1.478 178.073 176.600 -0.009 0.000 1.046 53 K CA 0.897 57.182 56.287 -0.003 0.000 0.944 53 K CB -0.585 31.902 32.500 -0.020 0.000 0.726 53 K HN 0.077 nan 8.250 nan 0.000 0.441 54 T N -0.781 113.769 114.554 -0.007 0.000 2.823 54 T HA 0.395 4.745 4.350 0.000 0.000 0.279 54 T C 0.453 175.154 174.700 0.002 0.000 0.998 54 T CA -0.661 61.435 62.100 -0.006 0.000 0.994 54 T CB 1.553 70.414 68.868 -0.011 0.000 0.960 54 T HN 0.306 nan 8.240 nan 0.000 0.448 55 G N 3.429 112.230 108.800 0.002 0.000 3.340 55 G HA2 0.230 4.190 3.960 0.000 0.000 0.240 55 G HA3 0.230 4.190 3.960 0.000 0.000 0.240 55 G C 0.113 175.018 174.900 0.010 0.000 1.327 55 G CA -0.015 45.089 45.100 0.007 0.000 1.170 55 G HN 0.675 nan 8.290 nan 0.000 0.520 56 Q N 0.028 119.834 119.800 0.010 0.000 2.375 56 Q HA 0.262 4.602 4.340 0.000 0.000 0.271 56 Q C -0.511 175.500 176.000 0.018 0.000 1.074 56 Q CA -0.718 55.093 55.803 0.013 0.000 0.808 56 Q CB 2.147 30.889 28.738 0.007 0.000 1.327 56 Q HN 0.364 nan 8.270 nan 0.000 0.441 57 E N 3.014 123.229 120.200 0.025 0.000 2.481 57 E HA -0.090 4.260 4.350 0.000 0.000 0.263 57 E C -1.531 175.078 176.600 0.015 0.000 0.992 57 E CA -0.873 55.547 56.400 0.033 0.000 0.938 57 E CB 0.468 30.195 29.700 0.045 0.000 0.933 57 E HN 0.368 nan 8.360 nan 0.000 0.453 58 P HA -0.092 nan 4.420 nan 0.000 0.236 58 P C 1.036 178.285 177.300 -0.086 0.000 1.177 58 P CA 0.559 63.629 63.100 -0.050 0.000 0.773 58 P CB 0.291 31.929 31.700 -0.104 0.000 0.878 59 L N 0.220 121.376 121.223 -0.111 0.000 2.084 59 L HA 0.101 4.441 4.340 0.000 0.000 0.202 59 L C 2.589 179.481 176.870 0.038 0.000 1.074 59 L CA 1.829 56.602 54.840 -0.112 0.000 0.757 59 L CB -0.787 41.202 42.059 -0.117 0.000 0.918 59 L HN -0.276 nan 8.230 nan 0.000 0.444 60 K N -1.111 119.308 120.400 0.032 0.000 2.097 60 K HA -0.125 4.195 4.320 0.000 0.000 0.206 60 K C 1.834 178.455 176.600 0.035 0.000 1.049 60 K CA 1.596 57.905 56.287 0.037 0.000 0.933 60 K CB 0.009 32.525 32.500 0.027 0.000 0.717 60 K HN 0.250 nan 8.250 nan 0.000 0.442 61 V N 0.634 120.571 119.914 0.038 0.000 2.453 61 V HA -0.188 3.932 4.120 0.000 0.000 0.247 61 V C 1.875 177.989 176.094 0.032 0.000 1.048 61 V CA 1.425 63.739 62.300 0.024 0.000 1.049 61 V CB -0.509 31.327 31.823 0.021 0.000 0.672 61 V HN 0.285 nan 8.190 nan 0.000 0.457 62 F N 1.592 121.492 119.950 -0.083 0.000 2.126 62 F HA -0.181 4.346 4.527 0.000 0.000 0.299 62 F C 2.363 178.105 175.800 -0.098 0.000 1.096 62 F CA 1.641 59.576 58.000 -0.108 0.000 1.255 62 F CB -0.061 38.873 39.000 -0.110 0.000 0.997 62 F HN 0.015 nan 8.300 nan 0.000 0.479 63 K N -0.051 120.384 120.400 0.059 0.000 2.217 63 K HA -0.148 4.172 4.320 0.000 0.000 0.202 63 K C 1.922 178.477 176.600 -0.075 0.000 1.051 63 K CA 1.103 57.379 56.287 -0.017 0.000 0.952 63 K CB -0.696 31.835 32.500 0.051 0.000 0.736 63 K HN 0.362 nan 8.250 nan 0.000 0.453 64 Q N 1.268 121.032 119.800 -0.060 0.000 2.049 64 Q HA 0.021 4.361 4.340 0.000 0.000 0.198 64 Q C 1.935 177.874 176.000 -0.101 0.000 0.971 64 Q CA 1.792 57.557 55.803 -0.063 0.000 0.833 64 Q CB -0.298 28.416 28.738 -0.039 0.000 0.896 64 Q HN 0.221 nan 8.270 nan 0.000 0.434 65 A N -0.393 122.341 122.820 -0.144 0.000 1.933 65 A HA -0.098 4.222 4.320 0.000 0.000 0.218 65 A C 2.240 179.702 177.584 -0.204 0.000 1.175 65 A CA 1.590 53.524 52.037 -0.171 0.000 0.628 65 A CB -0.734 18.146 19.000 -0.200 0.000 0.814 65 A HN 0.281 nan 8.150 nan 0.000 0.444 66 V N 0.124 119.868 119.914 -0.283 0.000 2.427 66 V HA -0.223 3.897 4.120 0.000 0.000 0.248 66 V C 2.550 178.568 176.094 -0.126 0.000 1.051 66 V CA 2.285 64.440 62.300 -0.242 0.000 1.048 66 V CB -0.704 30.924 31.823 -0.325 0.000 0.666 66 V HN 0.767 nan 8.190 nan 0.000 0.456 67 E N 1.511 121.646 120.200 -0.107 0.000 2.085 67 E HA -0.226 4.124 4.350 0.000 0.000 0.194 67 E C 1.813 178.374 176.600 -0.064 0.000 0.994 67 E CA 1.828 58.188 56.400 -0.067 0.000 0.801 67 E CB -0.362 29.305 29.700 -0.054 0.000 0.743 67 E HN 0.623 nan 8.360 nan 0.000 0.453 68 N N -0.502 118.151 118.700 -0.078 0.000 2.515 68 N HA -0.044 4.696 4.740 0.000 0.000 0.185 68 N C 0.825 176.279 175.510 -0.093 0.000 1.109 68 N CA 0.838 53.841 53.050 -0.079 0.000 0.903 68 N CB 0.821 39.261 38.487 -0.079 0.000 0.969 68 N HN 0.150 nan 8.380 nan 0.000 0.450 69 V N -0.066 119.799 119.914 -0.083 0.000 3.539 69 V HA 0.084 4.204 4.120 0.000 0.000 0.262 69 V C 0.670 176.764 176.094 -0.000 0.000 1.381 69 V CA -0.042 62.214 62.300 -0.073 0.000 1.060 69 V CB 0.581 32.380 31.823 -0.041 0.000 0.842 69 V HN 0.021 nan 8.190 nan 0.000 0.445 70 K N 3.302 123.706 120.400 0.006 0.000 2.395 70 K HA 0.136 4.456 4.320 0.000 0.000 0.283 70 K C -2.119 174.501 176.600 0.033 0.000 1.068 70 K CA -1.062 55.252 56.287 0.046 0.000 1.039 70 K CB 0.635 33.143 32.500 0.014 0.000 0.924 70 K HN 0.278 nan 8.250 nan 0.000 0.468 71 P HA 0.000 nan 4.420 nan 0.000 0.296 71 P C -0.167 177.148 177.300 0.026 0.000 1.295 71 P CA 0.170 63.295 63.100 0.042 0.000 0.754 71 P CB 0.533 32.314 31.700 0.135 0.000 1.311 72 R N -3.304 117.207 120.500 0.018 0.000 2.624 72 R HA 0.333 4.673 4.340 0.000 0.000 0.176 72 R C 0.046 176.353 176.300 0.012 0.000 0.956 72 R CA -0.160 55.947 56.100 0.012 0.000 1.723 72 R CB 0.199 30.498 30.300 -0.001 0.000 1.693 72 R HN 0.209 nan 8.270 nan 0.000 0.520 73 M N 1.413 121.019 119.600 0.010 0.000 2.326 73 M HA 0.503 4.983 4.480 0.000 0.000 0.292 73 M C -1.120 175.186 176.300 0.010 0.000 1.081 73 M CA -0.412 54.892 55.300 0.007 0.000 0.919 73 M CB 2.345 34.945 32.600 -0.001 0.000 1.634 73 M HN 0.173 nan 8.290 nan 0.000 0.451 74 E N 1.347 121.547 120.200 -0.000 0.000 2.459 74 E HA 0.821 5.171 4.350 0.000 0.000 0.275 74 E C -1.764 174.807 176.600 -0.048 0.000 0.987 74 E CA -0.699 55.694 56.400 -0.010 0.000 0.828 74 E CB 3.197 32.895 29.700 -0.004 0.000 1.428 74 E HN 0.433 nan 8.360 nan 0.000 0.457 75 V N 1.325 121.193 119.914 -0.076 0.000 2.789 75 V HA 0.568 4.688 4.120 0.000 0.000 0.311 75 V C -0.762 175.192 176.094 -0.233 0.000 1.073 75 V CA -0.617 61.614 62.300 -0.115 0.000 0.921 75 V CB 2.001 33.795 31.823 -0.049 0.000 1.009 75 V HN 0.570 nan 8.190 nan 0.000 0.426 76 R N 1.769 122.025 120.500 -0.407 0.000 2.744 76 R HA 0.658 4.998 4.340 0.000 0.000 0.279 76 R C -0.964 175.052 176.300 -0.474 0.000 0.977 76 R CA -0.623 55.068 56.100 -0.683 0.000 0.906 76 R CB 2.326 31.738 30.300 -1.480 0.000 1.197 76 R HN 0.679 nan 8.270 nan 0.000 0.463 77 S N 1.881 117.485 115.700 -0.159 0.000 2.438 77 S HA 0.330 4.800 4.470 0.000 0.000 0.293 77 S C -0.360 174.546 174.600 0.510 0.000 1.141 77 S CA -0.524 57.780 58.200 0.173 0.000 1.080 77 S CB 1.000 64.258 63.200 0.097 0.000 0.978 77 S HN 0.335 nan 8.310 nan 0.000 0.479 78 R N 2.173 122.983 120.500 0.516 0.000 2.393 78 R HA 0.315 4.655 4.340 0.000 0.000 0.310 78 R C -0.299 176.095 176.300 0.157 0.000 0.968 78 R CA -0.538 55.756 56.100 0.323 0.000 0.867 78 R CB 0.554 30.993 30.300 0.231 0.000 1.124 78 R HN 0.382 nan 8.270 nan 0.000 0.450 79 R N 4.525 125.059 120.500 0.055 0.000 3.701 79 R HA 0.088 4.428 4.340 0.000 0.000 0.210 79 R C 0.343 176.603 176.300 -0.066 0.000 1.598 79 R CA -0.011 56.103 56.100 0.025 0.000 1.427 79 R CB 0.048 30.356 30.300 0.013 0.000 1.339 79 R HN 0.552 nan 8.270 nan 0.000 0.720 80 V N -0.069 119.766 119.914 -0.132 0.000 2.594 80 V HA -0.115 4.005 4.120 0.000 0.000 0.253 80 V C 1.385 177.350 176.094 -0.215 0.000 1.069 80 V CA 1.898 64.016 62.300 -0.302 0.000 1.082 80 V CB -0.228 31.194 31.823 -0.669 0.000 0.680 80 V HN 0.912 nan 8.190 nan 0.000 0.469 81 G N -1.885 106.846 108.800 -0.113 0.000 2.519 81 G HA2 0.395 4.355 3.960 0.000 0.000 0.229 81 G HA3 0.395 4.355 3.960 0.000 0.000 0.229 81 G C 0.274 175.177 174.900 0.005 0.000 1.333 81 G CA -0.169 44.896 45.100 -0.058 0.000 0.939 81 G HN 0.840 nan 8.290 nan 0.000 0.501 82 G N -1.332 107.500 108.800 0.053 0.000 3.914 82 G HA2 0.643 4.603 3.960 0.000 0.000 0.187 82 G HA3 0.643 4.603 3.960 0.000 0.000 0.187 82 G C 0.329 175.300 174.900 0.119 0.000 0.927 82 G CA 1.794 46.949 45.100 0.092 0.000 0.893 82 G HN 2.012 nan 8.290 nan 0.000 0.354 83 A N -0.198 122.738 122.820 0.193 0.000 2.583 83 A HA 0.684 5.004 4.320 0.000 0.000 0.289 83 A C -1.513 176.200 177.584 0.214 0.000 1.151 83 A CA -0.608 51.528 52.037 0.165 0.000 0.695 83 A CB 0.633 19.695 19.000 0.103 0.000 1.290 83 A HN 0.159 nan 8.150 nan 0.000 0.419 84 N N 1.417 120.192 118.700 0.124 0.000 2.605 84 N HA 0.212 4.952 4.740 0.000 0.000 0.258 84 N C -1.358 174.210 175.510 0.097 0.000 1.156 84 N CA 0.501 53.628 53.050 0.129 0.000 1.008 84 N CB -0.391 38.143 38.487 0.079 0.000 1.354 84 N HN 0.527 nan 8.380 nan 0.000 0.509 85 Y N 1.022 121.285 120.300 -0.063 0.000 2.465 85 Y HA -0.028 4.522 4.550 0.000 0.000 0.331 85 Y C 1.132 176.927 175.900 -0.174 0.000 1.102 85 Y CA -0.350 57.597 58.100 -0.256 0.000 1.358 85 Y CB 0.658 38.950 38.460 -0.280 0.000 1.213 85 Y HN 0.172 nan 8.280 nan 0.000 0.525 86 Q N 3.941 123.648 119.800 -0.154 0.000 2.325 86 Q HA 0.111 4.451 4.340 0.000 0.000 0.256 86 Q C -0.723 175.339 176.000 0.104 0.000 1.142 86 Q CA -0.090 55.727 55.803 0.024 0.000 0.902 86 Q CB 0.567 29.352 28.738 0.077 0.000 1.350 86 Q HN 0.403 nan 8.270 nan 0.000 0.449 87 V N 6.639 126.636 119.914 0.138 0.000 2.320 87 V HA 0.219 4.339 4.120 0.000 0.000 0.265 87 V C -1.983 174.160 176.094 0.082 0.000 1.048 87 V CA -1.659 60.760 62.300 0.198 0.000 0.865 87 V CB 0.924 33.028 31.823 0.468 0.000 1.043 87 V HN 0.534 nan 8.190 nan 0.000 0.474 88 P HA 0.382 nan 4.420 nan 0.000 0.286 88 P C -0.559 176.764 177.300 0.039 0.000 1.269 88 P CA -0.294 62.824 63.100 0.030 0.000 0.787 88 P CB 1.227 32.950 31.700 0.038 0.000 0.920 89 M N 0.727 120.328 119.600 0.001 0.000 2.792 89 M HA 0.574 5.054 4.480 0.000 0.000 0.290 89 M C 0.159 176.466 176.300 0.011 0.000 1.155 89 M CA -0.981 54.331 55.300 0.020 0.000 0.781 89 M CB 1.410 34.012 32.600 0.003 0.000 1.741 89 M HN 0.070 nan 8.290 nan 0.000 0.473 90 E N 0.276 120.488 120.200 0.020 0.000 4.616 90 E HA 0.508 4.858 4.350 0.000 0.000 0.487 90 E C -0.996 175.611 176.600 0.011 0.000 1.290 90 E CA -0.629 55.781 56.400 0.018 0.000 3.081 90 E CB 0.609 30.324 29.700 0.025 0.000 1.792 90 E HN 0.381 nan 8.360 nan 0.000 0.672 91 V N 0.541 120.465 119.914 0.018 0.000 2.711 91 V HA 0.096 4.216 4.120 0.000 0.000 0.304 91 V C -0.667 175.440 176.094 0.022 0.000 1.097 91 V CA -0.619 61.693 62.300 0.020 0.000 0.906 91 V CB 1.990 33.837 31.823 0.039 0.000 1.015 91 V HN 0.521 nan 8.190 nan 0.000 0.427 92 S N 6.805 122.516 115.700 0.018 0.000 2.516 92 S HA 0.216 4.686 4.470 0.000 0.000 0.282 92 S C -1.006 173.606 174.600 0.019 0.000 1.286 92 S CA -0.834 57.377 58.200 0.019 0.000 1.066 92 S CB 1.034 64.244 63.200 0.016 0.000 0.884 92 S HN 0.670 nan 8.310 nan 0.000 0.491 93 P HA -0.164 nan 4.420 nan 0.000 0.222 93 P C 1.260 178.570 177.300 0.016 0.000 1.142 93 P CA 0.742 63.854 63.100 0.019 0.000 0.788 93 P CB 0.139 31.849 31.700 0.017 0.000 0.767 94 R N 1.286 121.794 120.500 0.013 0.000 2.064 94 R HA -0.041 4.299 4.340 0.000 0.000 0.228 94 R C 2.402 178.703 176.300 0.002 0.000 1.144 94 R CA 1.681 57.786 56.100 0.008 0.000 0.932 94 R CB -1.429 28.876 30.300 0.007 0.000 0.833 94 R HN -0.062 nan 8.270 nan 0.000 0.429 95 R N 0.095 120.593 120.500 -0.003 0.000 2.280 95 R HA -0.044 4.296 4.340 0.000 0.000 0.207 95 R C 2.079 178.378 176.300 -0.003 0.000 1.043 95 R CA 1.059 57.148 56.100 -0.019 0.000 1.006 95 R CB -0.018 30.267 30.300 -0.025 0.000 0.885 95 R HN 0.455 nan 8.270 nan 0.000 0.467 96 Q N -0.027 119.787 119.800 0.024 0.000 2.119 96 Q HA -0.201 4.139 4.340 0.000 0.000 0.201 96 Q C 2.005 178.034 176.000 0.049 0.000 0.972 96 Q CA 1.478 57.314 55.803 0.055 0.000 0.847 96 Q CB 0.184 28.947 28.738 0.042 0.000 0.903 96 Q HN 0.381 nan 8.270 nan 0.000 0.433 97 Q N -0.705 119.108 119.800 0.022 0.000 1.984 97 Q HA -0.117 4.223 4.340 0.000 0.000 0.196 97 Q C 2.036 178.041 176.000 0.010 0.000 0.975 97 Q CA 1.670 57.482 55.803 0.016 0.000 0.827 97 Q CB -0.005 28.741 28.738 0.015 0.000 0.894 97 Q HN 0.258 nan 8.270 nan 0.000 0.438 98 S N 1.219 116.912 115.700 -0.012 0.000 2.356 98 S HA -0.127 4.343 4.470 0.000 0.000 0.223 98 S C 2.003 176.555 174.600 -0.080 0.000 1.032 98 S CA 1.200 59.380 58.200 -0.033 0.000 1.005 98 S CB -0.348 62.822 63.200 -0.050 0.000 0.867 98 S HN 0.342 nan 8.310 nan 0.000 0.449 99 L N 1.033 122.166 121.223 -0.150 0.000 2.083 99 L HA -0.123 4.217 4.340 0.000 0.000 0.209 99 L C 2.745 179.514 176.870 -0.168 0.000 1.083 99 L CA 1.041 55.656 54.840 -0.375 0.000 0.752 99 L CB -0.623 41.065 42.059 -0.619 0.000 0.899 99 L HN 0.339 nan 8.230 nan 0.000 0.433 100 A N 0.173 123.066 122.820 0.121 0.000 1.902 100 A HA -0.177 4.143 4.320 0.000 0.000 0.217 100 A C 2.193 179.872 177.584 0.159 0.000 1.181 100 A CA 1.475 53.676 52.037 0.273 0.000 0.623 100 A CB -0.661 18.423 19.000 0.140 0.000 0.818 100 A HN 0.367 nan 8.150 nan 0.000 0.443 101 L N -1.288 119.982 121.223 0.078 0.000 2.056 101 L HA -0.121 4.219 4.340 0.000 0.000 0.207 101 L C 2.761 179.733 176.870 0.170 0.000 1.078 101 L CA 1.643 56.558 54.840 0.126 0.000 0.749 101 L CB -0.472 41.689 42.059 0.170 0.000 0.901 101 L HN 0.384 nan 8.230 nan 0.000 0.433 102 R N -0.572 119.961 120.500 0.054 0.000 2.115 102 R HA -0.179 4.161 4.340 0.000 0.000 0.230 102 R C 2.248 178.569 176.300 0.034 0.000 1.111 102 R CA 1.224 57.316 56.100 -0.014 0.000 0.976 102 R CB -0.131 30.069 30.300 -0.167 0.000 0.870 102 R HN 0.387 nan 8.270 nan 0.000 0.445 103 W N 0.404 121.718 121.300 0.024 0.000 2.388 103 W HA -0.139 4.521 4.660 0.000 0.000 0.294 103 W C 1.846 178.380 176.519 0.024 0.000 1.212 103 W CA 0.464 57.816 57.345 0.012 0.000 1.271 103 W CB -0.439 29.016 29.460 -0.009 0.000 1.126 103 W HN 0.144 nan 8.180 nan 0.000 0.535 104 L N -0.391 120.987 121.223 0.259 0.000 2.083 104 L HA -0.159 4.181 4.340 0.000 0.000 0.209 104 L C 2.157 179.156 176.870 0.215 0.000 1.083 104 L CA 1.254 56.202 54.840 0.179 0.000 0.752 104 L CB -1.538 40.579 42.059 0.097 0.000 0.899 104 L HN -0.192 nan 8.230 nan 0.000 0.433 105 V N -0.785 119.271 119.914 0.237 0.000 2.255 105 V HA -0.273 3.847 4.120 0.000 0.000 0.243 105 V C 2.459 178.625 176.094 0.120 0.000 1.038 105 V CA 1.268 63.679 62.300 0.185 0.000 1.008 105 V CB -0.481 31.412 31.823 0.117 0.000 0.645 105 V HN 0.357 nan 8.190 nan 0.000 0.449 106 Q N -0.106 119.760 119.800 0.110 0.000 2.234 106 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 106 Q C 2.169 178.232 176.000 0.105 0.000 0.980 106 Q CA 1.822 57.681 55.803 0.094 0.000 0.869 106 Q CB -0.453 28.344 28.738 0.099 0.000 0.912 106 Q HN 0.697 nan 8.270 nan 0.000 0.436 107 A N -0.112 122.785 122.820 0.128 0.000 1.935 107 A HA 0.110 4.430 4.320 0.000 0.000 0.214 107 A C 2.171 179.808 177.584 0.089 0.000 1.178 107 A CA 1.091 53.189 52.037 0.102 0.000 0.640 107 A CB -0.635 18.425 19.000 0.100 0.000 0.825 107 A HN 0.367 nan 8.150 nan 0.000 0.447 108 A N 0.624 123.508 122.820 0.108 0.000 1.930 108 A HA -0.167 4.153 4.320 0.000 0.000 0.217 108 A C 1.866 179.492 177.584 0.069 0.000 1.175 108 A CA 1.784 53.883 52.037 0.103 0.000 0.627 108 A CB -0.561 18.529 19.000 0.150 0.000 0.815 108 A HN 0.519 nan 8.150 nan 0.000 0.443 109 N N 0.235 118.973 118.700 0.063 0.000 2.142 109 N HA -0.113 4.627 4.740 0.000 0.000 0.186 109 N C 1.650 177.179 175.510 0.031 0.000 1.023 109 N CA 1.293 54.367 53.050 0.039 0.000 0.852 109 N CB -0.410 38.097 38.487 0.033 0.000 0.998 109 N HN 0.500 nan 8.380 nan 0.000 0.424 110 Q N 0.668 120.492 119.800 0.038 0.000 2.437 110 Q HA 0.013 4.353 4.340 0.000 0.000 0.210 110 Q C 0.225 176.241 176.000 0.027 0.000 0.972 110 Q CA 0.393 56.215 55.803 0.032 0.000 0.903 110 Q CB 0.025 28.785 28.738 0.037 0.000 0.967 110 Q HN 0.412 nan 8.270 nan 0.000 0.486 111 R N 1.879 122.397 120.500 0.030 0.000 2.679 111 R HA -0.003 4.337 4.340 0.000 0.000 0.268 111 R C -1.247 175.060 176.300 0.011 0.000 1.044 111 R CA -0.956 55.160 56.100 0.027 0.000 1.105 111 R CB -0.016 30.303 30.300 0.031 0.000 0.989 111 R HN 0.006 nan 8.270 nan 0.000 0.447 112 P HA -0.187 nan 4.420 nan 0.000 0.214 112 P C -0.026 177.269 177.300 -0.008 0.000 1.162 112 P CA 1.228 64.332 63.100 0.008 0.000 0.879 112 P CB -0.170 31.542 31.700 0.019 0.000 0.786 113 E N 1.003 121.186 120.200 -0.028 0.000 2.485 113 E HA -0.125 4.225 4.350 0.000 0.000 0.266 113 E C 0.447 177.018 176.600 -0.048 0.000 1.090 113 E CA 0.285 56.653 56.400 -0.053 0.000 0.987 113 E CB 0.460 30.081 29.700 -0.131 0.000 0.974 113 E HN 0.141 nan 8.360 nan 0.000 0.455 114 R N 0.548 121.025 120.500 -0.038 0.000 2.313 114 R HA 0.114 4.454 4.340 0.000 0.000 0.199 114 R C 0.347 176.632 176.300 -0.024 0.000 0.958 114 R CA 0.388 56.474 56.100 -0.023 0.000 1.047 114 R CB 0.180 30.472 30.300 -0.013 0.000 0.955 114 R HN 0.359 nan 8.270 nan 0.000 0.481 115 R N -1.785 118.692 120.500 -0.038 0.000 2.725 115 R HA 0.375 4.715 4.340 0.000 0.000 0.277 115 R C 0.106 176.386 176.300 -0.033 0.000 0.987 115 R CA -0.247 55.836 56.100 -0.028 0.000 0.901 115 R CB 1.467 31.754 30.300 -0.021 0.000 1.207 115 R HN -0.021 nan 8.270 nan 0.000 0.463 116 A N 1.614 124.426 122.820 -0.013 0.000 1.930 116 A HA -0.115 4.205 4.320 0.000 0.000 0.217 116 A C 1.955 179.546 177.584 0.011 0.000 1.175 116 A CA 1.984 54.021 52.037 -0.000 0.000 0.627 116 A CB -0.623 18.381 19.000 0.006 0.000 0.815 116 A HN 0.784 nan 8.150 nan 0.000 0.443 117 A N -0.289 122.538 122.820 0.012 0.000 1.908 117 A HA -0.031 4.289 4.320 0.000 0.000 0.218 117 A C 2.197 179.789 177.584 0.013 0.000 1.181 117 A CA 1.978 54.031 52.037 0.027 0.000 0.627 117 A CB -0.931 18.085 19.000 0.027 0.000 0.818 117 A HN 0.526 nan 8.150 nan 0.000 0.445 118 V N -0.316 119.570 119.914 -0.047 0.000 2.379 118 V HA -0.205 3.915 4.120 0.000 0.000 0.245 118 V C 2.465 178.433 176.094 -0.209 0.000 1.044 118 V CA 1.863 64.067 62.300 -0.161 0.000 1.036 118 V CB -0.942 30.718 31.823 -0.273 0.000 0.664 118 V HN 0.475 nan 8.190 nan 0.000 0.453 119 R N -0.286 120.144 120.500 -0.116 0.000 2.120 119 R HA -0.021 4.319 4.340 0.000 0.000 0.234 119 R C 2.160 178.495 176.300 0.059 0.000 1.123 119 R CA 1.533 57.606 56.100 -0.045 0.000 0.975 119 R CB -0.285 30.007 30.300 -0.013 0.000 0.866 119 R HN 0.476 nan 8.270 nan 0.000 0.446 120 I N -0.370 120.260 120.570 0.100 0.000 3.035 120 I HA -0.061 4.109 4.170 0.000 0.000 0.271 120 I C 2.369 178.598 176.117 0.186 0.000 1.190 120 I CA 0.307 61.724 61.300 0.196 0.000 1.472 120 I CB -0.080 38.090 38.000 0.285 0.000 1.116 120 I HN 0.090 nan 8.210 nan 0.000 0.443 121 A N 0.636 123.546 122.820 0.150 0.000 1.845 121 A HA -0.237 4.083 4.320 0.000 0.000 0.215 121 A C 2.158 179.874 177.584 0.220 0.000 1.195 121 A CA 1.623 53.761 52.037 0.169 0.000 0.616 121 A CB -1.146 17.962 19.000 0.181 0.000 0.832 121 A HN 0.414 nan 8.150 nan 0.000 0.443 122 H N -1.521 117.574 119.070 0.042 0.000 2.352 122 H HA -0.129 4.427 4.556 0.000 0.000 0.299 122 H C 1.957 177.301 175.328 0.026 0.000 1.097 122 H CA 1.457 57.522 56.048 0.029 0.000 1.311 122 H CB 0.140 29.919 29.762 0.027 0.000 1.377 122 H HN 0.505 nan 8.280 nan 0.000 0.504 123 E N 0.767 121.071 120.200 0.172 0.000 2.516 123 E HA -0.022 4.328 4.350 0.000 0.000 0.199 123 E C 1.749 178.383 176.600 0.056 0.000 1.069 123 E CA 0.087 56.547 56.400 0.099 0.000 0.876 123 E CB 0.016 29.778 29.700 0.103 0.000 0.843 123 E HN 0.416 nan 8.360 nan 0.000 0.530 124 L N -0.614 120.648 121.223 0.064 0.000 2.408 124 L HA 0.017 4.357 4.340 0.000 0.000 0.215 124 L C 1.818 178.691 176.870 0.004 0.000 1.081 124 L CA 0.142 54.994 54.840 0.020 0.000 0.840 124 L CB -0.109 41.985 42.059 0.058 0.000 1.002 124 L HN 0.233 nan 8.230 nan 0.000 0.468 125 M N -0.845 118.762 119.600 0.013 0.000 2.123 125 M HA -0.114 4.366 4.480 0.000 0.000 0.263 125 M C 1.547 177.832 176.300 -0.025 0.000 1.069 125 M CA 1.533 56.824 55.300 -0.016 0.000 1.133 125 M CB -1.171 31.403 32.600 -0.044 0.000 1.356 125 M HN 0.117 nan 8.290 nan 0.000 0.415 126 D N 1.165 121.555 120.400 -0.017 0.000 2.097 126 D HA 0.006 4.646 4.640 0.000 0.000 0.197 126 D C 2.069 178.350 176.300 -0.030 0.000 0.984 126 D CA 1.653 55.640 54.000 -0.022 0.000 0.826 126 D CB -0.188 40.608 40.800 -0.006 0.000 0.973 126 D HN 0.380 nan 8.370 nan 0.000 0.460 127 A N 0.670 123.471 122.820 -0.032 0.000 2.172 127 A HA 0.112 4.432 4.320 0.000 0.000 0.216 127 A C 2.144 179.688 177.584 -0.066 0.000 1.154 127 A CA 1.510 53.515 52.037 -0.054 0.000 0.701 127 A CB -0.266 18.698 19.000 -0.061 0.000 0.789 127 A HN 0.219 nan 8.150 nan 0.000 0.465 128 A N -0.850 121.936 122.820 -0.056 0.000 1.975 128 A HA 0.033 4.353 4.320 0.000 0.000 0.215 128 A C 1.978 179.536 177.584 -0.044 0.000 1.170 128 A CA 1.035 53.040 52.037 -0.053 0.000 0.656 128 A CB -0.192 18.783 19.000 -0.042 0.000 0.821 128 A HN 0.418 nan 8.150 nan 0.000 0.449 129 E N -0.877 119.299 120.200 -0.040 0.000 2.015 129 E HA 0.016 4.366 4.350 0.000 0.000 0.191 129 E C 1.350 177.926 176.600 -0.040 0.000 0.991 129 E CA 1.490 57.868 56.400 -0.037 0.000 0.802 129 E CB -0.120 29.559 29.700 -0.035 0.000 0.759 129 E HN 0.659 nan 8.360 nan 0.000 0.447 130 G N 0.809 109.582 108.800 -0.045 0.000 3.268 130 G HA2 -0.080 3.880 3.960 0.000 0.000 0.220 130 G HA3 -0.080 3.880 3.960 0.000 0.000 0.220 130 G C -0.242 174.627 174.900 -0.052 0.000 0.942 130 G CA 0.038 45.108 45.100 -0.050 0.000 0.918 130 G HN 0.207 nan 8.290 nan 0.000 0.658 131 K N -0.464 119.907 120.400 -0.048 0.000 2.508 131 K HA 0.847 5.167 4.320 0.000 0.000 0.260 131 K C -0.041 176.535 176.600 -0.040 0.000 0.949 131 K CA -0.736 55.524 56.287 -0.045 0.000 0.834 131 K CB 2.622 35.101 32.500 -0.035 0.000 1.365 131 K HN 1.604 nan 8.250 nan 0.000 0.437 132 G N -0.274 108.503 108.800 -0.039 0.000 2.465 132 G HA2 0.131 4.091 3.960 0.000 0.000 0.681 132 G HA3 0.131 4.091 3.960 0.000 0.000 0.681 132 G C 0.475 175.352 174.900 -0.039 0.000 1.340 132 G CA -0.415 44.670 45.100 -0.025 0.000 0.884 132 G HN 0.850 nan 8.290 nan 0.000 0.650 133 G N -0.185 108.605 108.800 -0.017 0.000 2.516 133 G HA2 0.207 4.167 3.960 0.000 0.000 0.221 133 G HA3 0.207 4.167 3.960 0.000 0.000 0.221 133 G C 1.752 176.624 174.900 -0.045 0.000 1.107 133 G CA 2.756 47.844 45.100 -0.019 0.000 0.747 133 G HN 1.883 nan 8.290 nan 0.000 0.567 134 A N -0.224 122.571 122.820 -0.043 0.000 1.887 134 A HA 0.296 4.616 4.320 0.000 0.000 0.212 134 A C 2.508 179.973 177.584 -0.199 0.000 1.198 134 A CA 1.260 53.256 52.037 -0.067 0.000 0.628 134 A CB -0.313 18.692 19.000 0.009 0.000 0.847 134 A HN 0.193 nan 8.150 nan 0.000 0.449 135 V N 1.043 120.867 119.914 -0.149 0.000 2.427 135 V HA -0.224 3.896 4.120 0.000 0.000 0.248 135 V C 2.584 178.554 176.094 -0.207 0.000 1.051 135 V CA 2.184 64.383 62.300 -0.168 0.000 1.048 135 V CB -0.620 31.136 31.823 -0.111 0.000 0.666 135 V HN 0.572 nan 8.190 nan 0.000 0.456 136 K N 1.087 121.381 120.400 -0.176 0.000 1.991 136 K HA -0.227 4.093 4.320 0.000 0.000 0.212 136 K C 2.142 178.589 176.600 -0.255 0.000 1.049 136 K CA 1.903 58.089 56.287 -0.169 0.000 0.932 136 K CB -0.275 32.160 32.500 -0.109 0.000 0.717 136 K HN 0.373 nan 8.250 nan 0.000 0.441 137 K N 0.715 120.903 120.400 -0.354 0.000 2.362 137 K HA -0.113 4.207 4.320 0.000 0.000 0.200 137 K C 2.164 178.221 176.600 -0.904 0.000 1.046 137 K CA 0.886 56.862 56.287 -0.518 0.000 0.952 137 K CB 0.042 32.242 32.500 -0.501 0.000 0.753 137 K HN 0.187 nan 8.250 nan 0.000 0.466 138 K N 1.622 121.479 120.400 -0.906 0.000 2.021 138 K HA -0.147 4.173 4.320 0.000 0.000 0.205 138 K C 1.502 177.859 176.600 -0.406 0.000 1.047 138 K CA 1.378 57.185 56.287 -0.801 0.000 0.943 138 K CB 0.130 32.302 32.500 -0.547 0.000 0.725 138 K HN 0.069 nan 8.250 nan 0.000 0.439 139 E N 0.678 120.703 120.200 -0.291 0.000 2.160 139 E HA -0.190 4.160 4.350 0.000 0.000 0.195 139 E C 1.608 178.120 176.600 -0.146 0.000 0.991 139 E CA 1.569 57.862 56.400 -0.178 0.000 0.810 139 E CB -0.018 29.597 29.700 -0.141 0.000 0.742 139 E HN 0.353 nan 8.360 nan 0.000 0.466 140 D N -0.151 120.150 120.400 -0.165 0.000 2.117 140 D HA -0.132 4.508 4.640 0.000 0.000 0.197 140 D C 1.868 178.117 176.300 -0.083 0.000 0.987 140 D CA 0.796 54.730 54.000 -0.109 0.000 0.829 140 D CB -0.055 40.686 40.800 -0.099 0.000 0.961 140 D HN -0.000 nan 8.370 nan 0.000 0.460 141 V N 0.739 120.586 119.914 -0.111 0.000 2.626 141 V HA -0.166 3.954 4.120 0.000 0.000 0.252 141 V C 1.980 178.048 176.094 -0.045 0.000 1.067 141 V CA 1.393 63.667 62.300 -0.044 0.000 1.081 141 V CB -0.444 31.382 31.823 0.005 0.000 0.686 141 V HN 0.224 nan 8.190 nan 0.000 0.468 142 E N -0.045 120.108 120.200 -0.078 0.000 2.152 142 E HA -0.159 4.191 4.350 0.000 0.000 0.192 142 E C 2.430 179.003 176.600 -0.044 0.000 0.983 142 E CA 0.859 57.224 56.400 -0.058 0.000 0.818 142 E CB -0.071 29.584 29.700 -0.074 0.000 0.758 142 E HN 0.577 nan 8.360 nan 0.000 0.467 143 R N 0.046 120.517 120.500 -0.049 0.000 2.052 143 R HA 0.048 4.388 4.340 0.000 0.000 0.226 143 R C 2.437 178.722 176.300 -0.026 0.000 1.145 143 R CA 0.978 57.055 56.100 -0.038 0.000 0.952 143 R CB -0.126 30.149 30.300 -0.041 0.000 0.847 143 R HN 0.099 nan 8.270 nan 0.000 0.431 144 M N 1.134 120.721 119.600 -0.022 0.000 2.082 144 M HA -0.066 4.414 4.480 0.000 0.000 0.258 144 M C 1.071 177.368 176.300 -0.005 0.000 1.069 144 M CA 1.098 56.392 55.300 -0.010 0.000 1.102 144 M CB -0.846 31.752 32.600 -0.003 0.000 1.336 144 M HN 0.102 nan 8.290 nan 0.000 0.404 145 A N 0.755 123.571 122.820 -0.006 0.000 2.388 145 A HA 0.260 4.580 4.320 0.000 0.000 0.257 145 A C 1.222 178.803 177.584 -0.006 0.000 1.095 145 A CA 0.415 52.450 52.037 -0.003 0.000 0.791 145 A CB 0.416 19.413 19.000 -0.005 0.000 1.029 145 A HN 0.620 nan 8.150 nan 0.000 0.489 146 E N 0.264 120.463 120.200 -0.001 0.000 4.459 146 E HA -0.287 4.063 4.350 0.000 0.000 0.312 146 E C 1.099 177.688 176.600 -0.018 0.000 0.670 146 E CA 1.860 58.255 56.400 -0.008 0.000 1.781 146 E CB -1.845 27.848 29.700 -0.011 0.000 1.823 146 E HN 1.302 nan 8.360 nan 0.000 0.453 147 A N 1.000 123.810 122.820 -0.017 0.000 1.898 147 A HA -0.059 4.261 4.320 0.000 0.000 0.216 147 A C 1.357 178.922 177.584 -0.032 0.000 1.181 147 A CA 1.470 53.493 52.037 -0.024 0.000 0.620 147 A CB -0.312 18.677 19.000 -0.019 0.000 0.819 147 A HN 0.340 nan 8.150 nan 0.000 0.442 148 N N -0.022 118.671 118.700 -0.013 0.000 3.052 148 N HA 0.123 4.863 4.740 0.000 0.000 0.302 148 N C 0.799 176.288 175.510 -0.034 0.000 1.332 148 N CA -0.027 53.014 53.050 -0.014 0.000 1.129 148 N CB 0.359 38.903 38.487 0.094 0.000 1.436 148 N HN 0.510 nan 8.380 nan 0.000 0.536 149 R N 0.917 121.376 120.500 -0.069 0.000 2.090 149 R HA -0.003 4.337 4.340 0.000 0.000 0.228 149 R C 1.849 178.100 176.300 -0.082 0.000 1.110 149 R CA 0.980 57.052 56.100 -0.046 0.000 0.973 149 R CB 0.016 30.296 30.300 -0.034 0.000 0.869 149 R HN 0.294 nan 8.270 nan 0.000 0.440 150 A N 0.687 123.391 122.820 -0.195 0.000 1.944 150 A HA -0.267 4.053 4.320 0.000 0.000 0.222 150 A C 1.892 179.393 177.584 -0.139 0.000 1.237 150 A CA 1.918 53.815 52.037 -0.233 0.000 0.668 150 A CB -1.228 17.522 19.000 -0.416 0.000 0.830 150 A HN 0.594 nan 8.150 nan 0.000 0.471 151 Y N -0.357 119.876 120.300 -0.111 0.000 2.497 151 Y HA 0.025 4.575 4.550 0.000 0.000 0.292 151 Y C 2.718 178.343 175.900 -0.458 0.000 1.137 151 Y CA 0.244 58.054 58.100 -0.483 0.000 1.285 151 Y CB -0.488 37.660 38.460 -0.519 0.000 0.991 151 Y HN 0.394 nan 8.280 nan 0.000 0.556 152 A N 1.321 124.155 122.820 0.023 0.000 1.944 152 A HA -0.371 3.949 4.320 0.000 0.000 0.222 152 A C 1.989 179.640 177.584 0.112 0.000 1.237 152 A CA 2.488 54.574 52.037 0.081 0.000 0.668 152 A CB -1.406 17.652 19.000 0.097 0.000 0.830 152 A HN 0.750 nan 8.150 nan 0.000 0.471 153 H N -2.589 116.557 119.070 0.126 0.000 2.541 153 H HA -0.157 4.399 4.556 0.000 0.000 0.289 153 H C 1.705 177.226 175.328 0.322 0.000 1.054 153 H CA 1.404 57.564 56.048 0.187 0.000 1.250 153 H CB -0.945 28.917 29.762 0.166 0.000 1.369 153 H HN 0.776 nan 8.280 nan 0.000 0.578 154 Y N 0.971 121.087 120.300 -0.307 0.000 2.352 154 Y HA -0.176 4.374 4.550 0.000 0.000 0.292 154 Y C 1.604 177.509 175.900 0.009 0.000 1.136 154 Y CA 0.337 58.344 58.100 -0.155 0.000 1.227 154 Y CB 0.187 38.579 38.460 -0.114 0.000 0.991 154 Y HN 0.096 nan 8.280 nan 0.000 0.545 155 R N -2.559 118.081 120.500 0.234 0.000 2.248 155 R HA -0.326 4.014 4.340 0.000 0.000 0.154 155 R C 0.206 176.686 176.300 0.300 0.000 0.881 155 R CA 1.520 57.744 56.100 0.206 0.000 1.877 155 R CB -1.714 28.671 30.300 0.142 0.000 0.832 155 R HN 0.638 nan 8.270 nan 0.000 0.665 156 W N 0.000 121.334 121.300 0.057 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.367 57.345 0.036 0.000 1.226 156 W CB 0.000 29.486 29.460 0.044 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535