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 2uxd_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 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 R N 0.182 120.671 120.500 -0.017 0.000 2.062 3 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 3 R C 2.098 178.388 176.300 -0.018 0.000 1.136 3 R CA 1.721 57.809 56.100 -0.020 0.000 0.948 3 R CB -0.048 30.241 30.300 -0.018 0.000 0.845 3 R HN 0.629 nan 8.270 nan 0.000 0.430 4 R N 0.130 120.622 120.500 -0.015 0.000 1.730 4 R HA -0.033 4.307 4.340 -0.000 0.000 0.133 4 R C 2.045 178.338 176.300 -0.012 0.000 0.773 4 R CA 0.464 56.557 56.100 -0.013 0.000 1.633 4 R CB -0.512 29.781 30.300 -0.011 0.000 0.594 4 R HN 0.097 nan 8.270 nan 0.000 0.666 5 R N 0.685 121.179 120.500 -0.010 0.000 0.828 5 R HA -0.089 4.251 4.340 -0.000 0.000 0.058 5 R C 0.746 177.040 176.300 -0.009 0.000 0.432 5 R CA 1.381 57.476 56.100 -0.009 0.000 2.121 5 R CB 0.055 30.351 30.300 -0.007 0.000 0.470 5 R HN 0.280 nan 8.270 nan 0.000 0.799 6 R N -1.042 119.453 120.500 -0.008 0.000 2.413 6 R HA 0.132 4.472 4.340 -0.000 0.000 0.245 6 R C -1.535 174.762 176.300 -0.005 0.000 0.978 6 R CA 0.518 56.614 56.100 -0.007 0.000 1.112 6 R CB -0.077 30.220 30.300 -0.006 0.000 1.342 6 R HN 0.715 nan 8.270 nan 0.000 0.704 7 A N 1.498 124.315 122.820 -0.006 0.000 1.609 7 A HA -0.220 4.100 4.320 -0.000 0.000 0.335 7 A C -0.379 177.203 177.584 -0.004 0.000 1.347 7 A CA 1.240 53.274 52.037 -0.005 0.000 1.552 7 A CB -0.224 18.772 19.000 -0.006 0.000 0.694 7 A HN 0.602 nan 8.150 nan 0.000 0.192 8 E N 1.949 122.146 120.200 -0.004 0.000 2.044 8 E HA 0.379 4.729 4.350 -0.000 0.000 0.282 8 E C 0.068 176.666 176.600 -0.004 0.000 1.031 8 E CA -0.802 55.596 56.400 -0.003 0.000 0.824 8 E CB 1.058 30.756 29.700 -0.003 0.000 1.076 8 E HN 0.569 nan 8.360 nan 0.000 0.395 9 V N 4.416 124.328 119.914 -0.003 0.000 2.583 9 V HA -0.157 3.963 4.120 -0.000 0.000 0.302 9 V C 1.063 177.154 176.094 -0.004 0.000 1.033 9 V CA 0.654 62.952 62.300 -0.004 0.000 1.194 9 V CB -0.512 31.310 31.823 -0.003 0.000 0.879 9 V HN 0.619 nan 8.190 nan 0.000 0.482 10 R N 3.254 123.750 120.500 -0.006 0.000 2.640 10 R HA 0.149 4.489 4.340 -0.000 0.000 0.270 10 R C -0.042 176.256 176.300 -0.004 0.000 1.024 10 R CA -0.200 55.897 56.100 -0.006 0.000 1.085 10 R CB 0.224 30.518 30.300 -0.009 0.000 0.963 10 R HN 0.629 nan 8.270 nan 0.000 0.426 11 Q N 2.966 122.764 119.800 -0.003 0.000 2.357 11 Q HA 0.245 4.585 4.340 -0.000 0.000 0.266 11 Q C -1.496 174.504 176.000 -0.001 0.000 1.021 11 Q CA -0.733 55.070 55.803 -0.000 0.000 0.784 11 Q CB 1.088 29.827 28.738 0.002 0.000 1.243 11 Q HN 0.305 nan 8.270 nan 0.000 0.465 12 L N 1.389 122.611 121.223 -0.002 0.000 2.350 12 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 12 L C 0.486 177.357 176.870 0.002 0.000 1.099 12 L CA -0.675 54.163 54.840 -0.004 0.000 0.808 12 L CB 0.212 42.265 42.059 -0.010 0.000 1.149 12 L HN 0.380 nan 8.230 nan 0.000 0.442 13 Q N 2.803 122.604 119.800 0.003 0.000 2.428 13 Q HA 0.149 4.489 4.340 -0.000 0.000 0.276 13 Q C -2.037 173.971 176.000 0.014 0.000 1.059 13 Q CA -1.019 54.790 55.803 0.009 0.000 0.923 13 Q CB -0.071 28.673 28.738 0.010 0.000 1.283 13 Q HN 0.531 nan 8.270 nan 0.000 0.447 14 P HA -0.090 nan 4.420 nan 0.000 0.271 14 P C -0.220 177.105 177.300 0.041 0.000 1.244 14 P CA -0.303 62.817 63.100 0.032 0.000 0.793 14 P CB 0.437 32.160 31.700 0.037 0.000 0.984 15 D N 0.255 120.688 120.400 0.055 0.000 2.548 15 D HA -0.085 4.555 4.640 -0.000 0.000 0.231 15 D C 1.355 177.723 176.300 0.113 0.000 1.142 15 D CA -0.013 54.035 54.000 0.080 0.000 0.866 15 D CB 0.459 41.330 40.800 0.119 0.000 1.190 15 D HN 0.028 nan 8.370 nan 0.000 0.469 16 L N 3.841 125.147 121.223 0.139 0.000 2.017 16 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 16 L C 2.049 179.018 176.870 0.166 0.000 1.073 16 L CA 0.957 55.886 54.840 0.148 0.000 0.745 16 L CB -1.481 40.684 42.059 0.176 0.000 0.894 16 L HN 0.378 nan 8.230 nan 0.000 0.432 17 V N -1.919 118.149 119.914 0.256 0.000 2.693 17 V HA -0.111 4.009 4.120 -0.000 0.000 0.223 17 V C 2.220 178.420 176.094 0.177 0.000 1.131 17 V CA 0.370 62.768 62.300 0.163 0.000 1.177 17 V CB -0.629 31.222 31.823 0.046 0.000 0.852 17 V HN 0.065 nan 8.190 nan 0.000 0.507 18 Y N 1.305 121.631 120.300 0.043 0.000 1.979 18 Y HA 0.056 4.606 4.550 -0.000 0.000 0.262 18 Y C 2.101 178.025 175.900 0.040 0.000 1.142 18 Y CA 1.990 60.115 58.100 0.041 0.000 1.096 18 Y CB -0.980 37.529 38.460 0.083 0.000 0.958 18 Y HN 0.464 nan 8.280 nan 0.000 0.484 19 G N -2.286 106.661 108.800 0.246 0.000 4.332 19 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.198 19 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.198 19 G C -0.269 174.697 174.900 0.109 0.000 1.460 19 G CA -0.067 45.114 45.100 0.136 0.000 0.900 19 G HN 0.291 nan 8.290 nan 0.000 0.325 20 D N 2.135 122.607 120.400 0.121 0.000 2.533 20 D HA 0.174 4.814 4.640 -0.000 0.000 0.236 20 D C 2.251 178.587 176.300 0.059 0.000 1.137 20 D CA 0.710 54.764 54.000 0.089 0.000 0.867 20 D CB 1.783 42.648 40.800 0.108 0.000 1.170 20 D HN 0.622 nan 8.370 nan 0.000 0.474 21 V N 3.320 123.262 119.914 0.046 0.000 2.515 21 V HA -0.159 3.961 4.120 -0.000 0.000 0.250 21 V C 2.346 178.455 176.094 0.025 0.000 1.058 21 V CA 0.935 63.250 62.300 0.025 0.000 1.064 21 V CB -0.781 31.055 31.823 0.023 0.000 0.675 21 V HN 0.597 nan 8.190 nan 0.000 0.461 22 L N -0.197 121.060 121.223 0.057 0.000 2.651 22 L HA -0.043 4.297 4.340 -0.000 0.000 0.236 22 L C 1.853 178.814 176.870 0.151 0.000 1.173 22 L CA 0.860 55.760 54.840 0.099 0.000 0.843 22 L CB -0.054 42.074 42.059 0.115 0.000 0.964 22 L HN 0.293 nan 8.230 nan 0.000 0.454 23 V N -2.153 117.765 119.914 0.006 0.000 2.627 23 V HA -0.128 3.992 4.120 -0.000 0.000 0.239 23 V C 2.303 178.219 176.094 -0.297 0.000 1.077 23 V CA 1.504 63.654 62.300 -0.250 0.000 1.103 23 V CB -0.226 31.389 31.823 -0.348 0.000 0.802 23 V HN 0.378 nan 8.190 nan 0.000 0.482 24 T N 1.394 115.837 114.554 -0.185 0.000 2.685 24 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 24 T C 2.045 176.663 174.700 -0.137 0.000 1.034 24 T CA 1.994 63.994 62.100 -0.167 0.000 1.149 24 T CB -0.577 68.244 68.868 -0.078 0.000 0.860 24 T HN 0.552 nan 8.240 nan 0.000 0.449 25 A N 1.683 124.470 122.820 -0.057 0.000 1.852 25 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 25 A C 1.975 179.559 177.584 -0.001 0.000 1.215 25 A CA 2.093 54.124 52.037 -0.010 0.000 0.641 25 A CB -1.364 17.664 19.000 0.046 0.000 0.838 25 A HN 0.443 nan 8.150 nan 0.000 0.450 26 F N 0.834 120.729 119.950 -0.091 0.000 2.111 26 F HA -0.267 4.260 4.527 -0.000 0.000 0.300 26 F C 2.028 177.719 175.800 -0.182 0.000 1.088 26 F CA 1.919 59.883 58.000 -0.061 0.000 1.243 26 F CB -0.388 38.656 39.000 0.073 0.000 0.996 26 F HN 0.257 nan 8.300 nan 0.000 0.483 27 I N 0.224 120.606 120.570 -0.313 0.000 2.127 27 I HA -0.407 3.763 4.170 -0.000 0.000 0.241 27 I C 2.204 178.161 176.117 -0.267 0.000 1.075 27 I CA 1.709 62.791 61.300 -0.362 0.000 1.334 27 I CB -0.880 36.910 38.000 -0.349 0.000 1.040 27 I HN 0.184 nan 8.210 nan 0.000 0.405 28 N N 1.064 119.649 118.700 -0.191 0.000 2.137 28 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 28 N C 1.776 177.193 175.510 -0.155 0.000 1.017 28 N CA 1.244 54.210 53.050 -0.140 0.000 0.859 28 N CB -0.284 38.145 38.487 -0.097 0.000 1.002 28 N HN 0.389 nan 8.380 nan 0.000 0.428 29 K N 1.241 121.520 120.400 -0.200 0.000 2.057 29 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 29 K C 2.258 178.708 176.600 -0.249 0.000 1.050 29 K CA 0.406 56.568 56.287 -0.208 0.000 0.935 29 K CB -0.464 31.897 32.500 -0.231 0.000 0.715 29 K HN 0.255 nan 8.250 nan 0.000 0.439 30 I N 1.302 121.651 120.570 -0.368 0.000 2.127 30 I HA -0.230 3.940 4.170 -0.000 0.000 0.241 30 I C 1.772 177.788 176.117 -0.170 0.000 1.075 30 I CA 0.362 61.485 61.300 -0.295 0.000 1.334 30 I CB -0.329 37.488 38.000 -0.304 0.000 1.040 30 I HN 0.216 nan 8.210 nan 0.000 0.405 31 M N 2.392 121.898 119.600 -0.156 0.000 2.234 31 M HA -0.006 4.474 4.480 -0.000 0.000 0.326 31 M C 0.131 176.382 176.300 -0.082 0.000 1.077 31 M CA 1.199 56.436 55.300 -0.105 0.000 1.052 31 M CB 0.302 32.843 32.600 -0.098 0.000 1.607 31 M HN 0.207 nan 8.290 nan 0.000 0.445 32 R N 1.731 122.195 120.500 -0.060 0.000 2.766 32 R HA 0.406 4.746 4.340 -0.000 0.000 0.270 32 R C -0.446 175.833 176.300 -0.035 0.000 1.035 32 R CA -0.679 55.394 56.100 -0.045 0.000 0.911 32 R CB 0.482 30.758 30.300 -0.040 0.000 1.243 32 R HN 0.815 nan 8.270 nan 0.000 0.460 33 D N -0.829 119.555 120.400 -0.027 0.000 2.729 33 D HA -0.255 4.385 4.640 -0.000 0.000 0.190 33 D C 0.956 177.243 176.300 -0.022 0.000 1.089 33 D CA 2.969 56.957 54.000 -0.021 0.000 1.041 33 D CB -0.739 40.049 40.800 -0.019 0.000 1.112 33 D HN 1.102 nan 8.370 nan 0.000 0.413 34 G N 0.082 108.865 108.800 -0.028 0.000 2.201 34 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.212 34 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.212 34 G C 0.165 175.048 174.900 -0.028 0.000 0.994 34 G CA 0.372 45.456 45.100 -0.027 0.000 0.644 34 G HN 0.379 nan 8.290 nan 0.000 0.508 35 K N 1.110 121.493 120.400 -0.028 0.000 2.095 35 K HA 0.245 4.565 4.320 -0.000 0.000 0.258 35 K C 1.368 177.946 176.600 -0.035 0.000 1.120 35 K CA 0.219 56.490 56.287 -0.026 0.000 1.026 35 K CB 0.607 33.094 32.500 -0.023 0.000 1.256 35 K HN 0.352 nan 8.250 nan 0.000 0.360 36 K N 2.413 122.792 120.400 -0.035 0.000 2.228 36 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 36 K C 1.451 178.027 176.600 -0.039 0.000 1.051 36 K CA 0.871 57.131 56.287 -0.045 0.000 0.960 36 K CB 0.147 32.623 32.500 -0.040 0.000 0.743 36 K HN 0.499 nan 8.250 nan 0.000 0.458 37 N N 0.557 119.245 118.700 -0.021 0.000 2.025 37 N HA -0.209 4.531 4.740 -0.000 0.000 0.194 37 N C 1.974 177.477 175.510 -0.012 0.000 1.069 37 N CA 1.342 54.388 53.050 -0.007 0.000 0.855 37 N CB -0.149 38.340 38.487 0.003 0.000 1.054 37 N HN 0.100 nan 8.380 nan 0.000 0.427 38 L N 1.473 122.689 121.223 -0.011 0.000 2.010 38 L HA -0.222 4.118 4.340 -0.000 0.000 0.219 38 L C 2.257 179.110 176.870 -0.027 0.000 1.077 38 L CA 2.346 57.179 54.840 -0.011 0.000 0.773 38 L CB -1.347 40.705 42.059 -0.012 0.000 0.892 38 L HN 0.334 nan 8.230 nan 0.000 0.436 39 A N -0.110 122.683 122.820 -0.045 0.000 1.849 39 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 39 A C 2.551 180.079 177.584 -0.094 0.000 1.202 39 A CA 3.016 55.011 52.037 -0.071 0.000 0.629 39 A CB -1.597 17.350 19.000 -0.089 0.000 0.834 39 A HN 0.788 nan 8.150 nan 0.000 0.447 40 A N -0.016 122.736 122.820 -0.114 0.000 1.896 40 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 40 A C 2.248 179.696 177.584 -0.227 0.000 1.206 40 A CA 2.684 54.604 52.037 -0.196 0.000 0.647 40 A CB -0.781 18.146 19.000 -0.122 0.000 0.828 40 A HN 0.699 nan 8.150 nan 0.000 0.455 41 R N 0.071 120.528 120.500 -0.073 0.000 2.171 41 R HA -0.224 4.116 4.340 -0.000 0.000 0.232 41 R C 2.018 178.320 176.300 0.003 0.000 1.116 41 R CA 2.545 58.653 56.100 0.014 0.000 0.901 41 R CB -0.845 29.475 30.300 0.034 0.000 0.850 41 R HN 0.516 nan 8.270 nan 0.000 0.431 42 I N 0.233 120.803 120.570 -0.001 0.000 2.161 42 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 42 I C 2.540 178.680 176.117 0.039 0.000 1.048 42 I CA 2.065 63.374 61.300 0.016 0.000 1.314 42 I CB -0.682 37.322 38.000 0.007 0.000 1.014 42 I HN 0.305 nan 8.210 nan 0.000 0.418 43 F N 0.818 120.678 119.950 -0.151 0.000 2.202 43 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 43 F C 2.267 178.045 175.800 -0.036 0.000 1.082 43 F CA 1.484 59.404 58.000 -0.135 0.000 1.313 43 F CB -0.434 38.386 39.000 -0.299 0.000 1.024 43 F HN 0.037 nan 8.300 nan 0.000 0.495 44 Y N -0.261 120.000 120.300 -0.065 0.000 2.269 44 Y HA -0.138 4.412 4.550 -0.000 0.000 0.294 44 Y C 2.185 178.010 175.900 -0.124 0.000 1.120 44 Y CA 0.301 58.318 58.100 -0.139 0.000 1.159 44 Y CB -0.298 38.178 38.460 0.027 0.000 1.024 44 Y HN -0.069 nan 8.280 nan 0.000 0.532 45 D N 0.414 120.874 120.400 0.099 0.000 2.351 45 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 45 D C 1.775 178.064 176.300 -0.018 0.000 0.968 45 D CA 0.901 54.923 54.000 0.036 0.000 0.899 45 D CB -0.036 40.783 40.800 0.032 0.000 0.907 45 D HN 0.345 nan 8.370 nan 0.000 0.514 46 A N -0.383 122.400 122.820 -0.062 0.000 2.218 46 A HA 0.027 4.347 4.320 -0.000 0.000 0.209 46 A C 2.197 179.701 177.584 -0.134 0.000 1.168 46 A CA 0.096 52.077 52.037 -0.094 0.000 0.804 46 A CB -0.108 18.842 19.000 -0.082 0.000 0.834 46 A HN 0.265 nan 8.150 nan 0.000 0.482 47 C N -0.864 118.345 119.300 -0.153 0.000 2.513 47 C HA 0.111 4.571 4.460 -0.000 0.000 0.292 47 C C 2.414 177.381 174.990 -0.038 0.000 1.359 47 C CA 0.575 59.516 59.018 -0.129 0.000 1.778 47 C CB -0.634 27.020 27.740 -0.144 0.000 2.180 47 C HN 0.612 nan 8.230 nan 0.000 0.509 48 K N 1.176 121.564 120.400 -0.020 0.000 2.228 48 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 48 K C 1.475 178.071 176.600 -0.007 0.000 1.045 48 K CA 1.387 57.670 56.287 -0.007 0.000 0.931 48 K CB -0.233 32.267 32.500 -0.000 0.000 0.727 48 K HN 0.569 nan 8.250 nan 0.000 0.458 49 I N 0.404 120.966 120.570 -0.014 0.000 2.716 49 I HA -0.140 4.030 4.170 -0.000 0.000 0.259 49 I C 1.974 178.096 176.117 0.007 0.000 1.172 49 I CA 0.526 61.823 61.300 -0.005 0.000 1.478 49 I CB -0.108 37.881 38.000 -0.018 0.000 1.104 49 I HN 0.079 nan 8.210 nan 0.000 0.439 50 I N 0.688 121.258 120.570 -0.000 0.000 2.335 50 I HA -0.273 3.897 4.170 -0.000 0.000 0.251 50 I C 1.687 177.817 176.117 0.022 0.000 1.129 50 I CA 1.263 62.572 61.300 0.015 0.000 1.402 50 I CB -0.253 37.750 38.000 0.005 0.000 1.069 50 I HN 0.321 nan 8.210 nan 0.000 0.424 51 Q N 0.320 120.130 119.800 0.016 0.000 2.212 51 Q HA 0.062 4.402 4.340 -0.000 0.000 0.213 51 Q C 0.781 176.789 176.000 0.013 0.000 0.874 51 Q CA 0.304 56.117 55.803 0.016 0.000 0.965 51 Q CB 0.544 29.289 28.738 0.011 0.000 1.074 51 Q HN 0.558 nan 8.270 nan 0.000 0.473 52 E N -0.028 120.182 120.200 0.017 0.000 2.641 52 E HA 0.098 4.448 4.350 -0.000 0.000 0.224 52 E C 0.199 176.813 176.600 0.024 0.000 0.951 52 E CA 0.197 56.608 56.400 0.017 0.000 1.102 52 E CB 0.635 30.343 29.700 0.015 0.000 1.091 52 E HN 0.019 nan 8.360 nan 0.000 0.507 53 K N -0.459 119.959 120.400 0.029 0.000 2.603 53 K HA 0.192 4.512 4.320 -0.000 0.000 0.202 53 K C -0.797 175.822 176.600 0.030 0.000 1.279 53 K CA 0.058 56.365 56.287 0.034 0.000 1.056 53 K CB 1.942 34.473 32.500 0.052 0.000 1.062 53 K HN -0.149 nan 8.250 nan 0.000 0.606 54 T N -1.352 113.218 114.554 0.027 0.000 2.889 54 T HA 0.278 4.628 4.350 -0.000 0.000 0.315 54 T C 0.566 175.279 174.700 0.022 0.000 1.291 54 T CA -0.542 61.574 62.100 0.025 0.000 1.028 54 T CB 1.905 70.792 68.868 0.031 0.000 1.235 54 T HN 0.115 nan 8.240 nan 0.000 0.491 55 G N 0.155 108.967 108.800 0.020 0.000 2.447 55 G HA2 0.055 4.015 3.960 -0.000 0.000 0.211 55 G HA3 0.055 4.015 3.960 -0.000 0.000 0.211 55 G C 0.344 175.258 174.900 0.023 0.000 1.184 55 G CA 0.099 45.210 45.100 0.018 0.000 0.813 55 G HN 0.688 nan 8.290 nan 0.000 0.540 56 Q N 1.418 121.234 119.800 0.026 0.000 2.394 56 Q HA 0.007 4.347 4.340 -0.000 0.000 0.347 56 Q C -0.091 175.935 176.000 0.042 0.000 1.144 56 Q CA 0.329 56.152 55.803 0.033 0.000 1.050 56 Q CB 0.565 29.324 28.738 0.036 0.000 1.188 56 Q HN 0.532 nan 8.270 nan 0.000 0.406 57 E N 3.658 123.887 120.200 0.048 0.000 2.492 57 E HA -0.158 4.192 4.350 -0.000 0.000 0.266 57 E C -1.393 175.261 176.600 0.091 0.000 1.187 57 E CA -0.711 55.726 56.400 0.062 0.000 1.036 57 E CB 0.101 29.842 29.700 0.069 0.000 0.994 57 E HN 0.491 nan 8.360 nan 0.000 0.468 58 P HA -0.163 nan 4.420 nan 0.000 0.216 58 P C 1.301 178.718 177.300 0.194 0.000 1.153 58 P CA 1.002 64.195 63.100 0.154 0.000 0.844 58 P CB 0.163 31.999 31.700 0.227 0.000 0.787 59 L N 0.719 122.134 121.223 0.321 0.000 1.829 59 L HA -0.092 4.248 4.340 -0.000 0.000 0.232 59 L C 2.566 179.559 176.870 0.204 0.000 1.087 59 L CA 1.914 56.930 54.840 0.293 0.000 0.988 59 L CB -1.553 40.728 42.059 0.371 0.000 0.943 59 L HN -0.150 nan 8.230 nan 0.000 0.499 60 K N -0.988 119.517 120.400 0.174 0.000 2.528 60 K HA -0.368 3.952 4.320 -0.000 0.000 0.204 60 K C 1.651 178.318 176.600 0.113 0.000 0.852 60 K CA 3.459 59.822 56.287 0.126 0.000 0.955 60 K CB -1.038 31.515 32.500 0.087 0.000 1.245 60 K HN 0.406 nan 8.250 nan 0.000 0.546 61 V N 0.569 120.545 119.914 0.104 0.000 2.511 61 V HA -0.277 3.843 4.120 -0.000 0.000 0.257 61 V C 2.050 178.196 176.094 0.087 0.000 1.088 61 V CA 2.337 64.684 62.300 0.078 0.000 1.098 61 V CB -0.706 31.162 31.823 0.076 0.000 0.674 61 V HN 0.404 nan 8.190 nan 0.000 0.470 62 F N 0.788 120.722 119.950 -0.027 0.000 2.118 62 F HA -0.030 4.497 4.527 -0.000 0.000 0.293 62 F C 2.374 178.138 175.800 -0.060 0.000 1.102 62 F CA 1.663 59.622 58.000 -0.068 0.000 1.247 62 F CB -0.300 38.672 39.000 -0.046 0.000 1.017 62 F HN -0.053 nan 8.300 nan 0.000 0.475 63 K N -0.261 120.161 120.400 0.037 0.000 2.152 63 K HA -0.270 4.050 4.320 -0.000 0.000 0.206 63 K C 2.065 178.603 176.600 -0.102 0.000 1.048 63 K CA 1.733 57.990 56.287 -0.049 0.000 0.933 63 K CB -0.263 32.269 32.500 0.054 0.000 0.721 63 K HN 0.298 nan 8.250 nan 0.000 0.447 64 Q N 0.781 120.543 119.800 -0.062 0.000 1.994 64 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 64 Q C 1.958 177.901 176.000 -0.095 0.000 0.976 64 Q CA 1.935 57.705 55.803 -0.054 0.000 0.828 64 Q CB -0.453 28.275 28.738 -0.017 0.000 0.894 64 Q HN 0.236 nan 8.270 nan 0.000 0.432 65 A N -0.134 122.614 122.820 -0.121 0.000 1.940 65 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 65 A C 2.289 179.771 177.584 -0.170 0.000 1.190 65 A CA 2.205 54.162 52.037 -0.133 0.000 0.647 65 A CB -1.198 17.709 19.000 -0.156 0.000 0.821 65 A HN 0.310 nan 8.150 nan 0.000 0.457 66 V N -0.473 119.263 119.914 -0.296 0.000 2.307 66 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 66 V C 2.518 178.541 176.094 -0.119 0.000 1.045 66 V CA 2.363 64.510 62.300 -0.256 0.000 1.024 66 V CB -0.847 30.741 31.823 -0.392 0.000 0.651 66 V HN 0.703 nan 8.190 nan 0.000 0.449 67 E N 1.127 121.263 120.200 -0.107 0.000 2.097 67 E HA -0.229 4.121 4.350 -0.000 0.000 0.196 67 E C 1.827 178.412 176.600 -0.026 0.000 1.000 67 E CA 1.634 58.002 56.400 -0.052 0.000 0.804 67 E CB -0.294 29.381 29.700 -0.042 0.000 0.740 67 E HN 0.590 nan 8.360 nan 0.000 0.454 68 N N -0.712 117.971 118.700 -0.029 0.000 2.521 68 N HA -0.043 4.697 4.740 -0.000 0.000 0.188 68 N C 0.736 176.252 175.510 0.010 0.000 1.146 68 N CA 0.526 53.570 53.050 -0.011 0.000 0.893 68 N CB 0.806 39.283 38.487 -0.016 0.000 0.975 68 N HN 0.114 nan 8.380 nan 0.000 0.451 69 V N 0.088 120.019 119.914 0.027 0.000 3.484 69 V HA 0.065 4.185 4.120 -0.000 0.000 0.252 69 V C 0.699 176.893 176.094 0.167 0.000 1.282 69 V CA -0.053 62.306 62.300 0.098 0.000 1.104 69 V CB 0.386 32.285 31.823 0.127 0.000 0.868 69 V HN 0.042 nan 8.190 nan 0.000 0.457 70 K N 3.561 124.015 120.400 0.091 0.000 2.366 70 K HA 0.008 4.328 4.320 -0.000 0.000 0.272 70 K C -2.268 174.405 176.600 0.123 0.000 1.151 70 K CA -0.507 55.830 56.287 0.083 0.000 1.173 70 K CB 0.059 32.572 32.500 0.021 0.000 0.853 70 K HN 0.331 nan 8.250 nan 0.000 0.473 71 P HA -0.011 nan 4.420 nan 0.000 0.271 71 P C -0.385 176.977 177.300 0.103 0.000 1.218 71 P CA -0.019 63.209 63.100 0.214 0.000 0.780 71 P CB 0.762 32.707 31.700 0.408 0.000 0.901 72 R N 2.130 122.673 120.500 0.070 0.000 2.590 72 R HA 0.394 4.734 4.340 -0.000 0.000 0.410 72 R C -0.166 176.147 176.300 0.022 0.000 1.010 72 R CA -0.282 55.839 56.100 0.036 0.000 1.155 72 R CB 0.060 30.373 30.300 0.022 0.000 1.455 72 R HN 0.360 nan 8.270 nan 0.000 0.567 73 M N 2.141 121.759 119.600 0.031 0.000 2.488 73 M HA 0.147 4.627 4.480 -0.000 0.000 0.174 73 M C -1.161 175.150 176.300 0.018 0.000 0.963 73 M CA -0.094 55.210 55.300 0.007 0.000 0.900 73 M CB 1.857 34.451 32.600 -0.009 0.000 2.927 73 M HN 0.309 nan 8.290 nan 0.000 0.394 74 E N 1.552 121.764 120.200 0.019 0.000 2.281 74 E HA 0.888 5.238 4.350 -0.000 0.000 0.257 74 E C -1.080 175.515 176.600 -0.009 0.000 0.971 74 E CA -0.908 55.513 56.400 0.035 0.000 0.839 74 E CB 2.164 31.913 29.700 0.082 0.000 1.238 74 E HN 0.217 nan 8.360 nan 0.000 0.412 75 V N -0.120 119.798 119.914 0.007 0.000 3.267 75 V HA 0.575 4.695 4.120 -0.000 0.000 0.317 75 V C 0.524 176.618 176.094 -0.000 0.000 1.131 75 V CA -0.498 61.793 62.300 -0.015 0.000 1.031 75 V CB 1.502 33.334 31.823 0.014 0.000 1.159 75 V HN 0.885 nan 8.190 nan 0.000 0.454 76 R N -0.533 119.966 120.500 -0.001 0.000 2.868 76 R HA 0.664 5.004 4.340 -0.000 0.000 0.094 76 R C -0.618 175.737 176.300 0.092 0.000 0.704 76 R CA 0.443 56.571 56.100 0.045 0.000 0.526 76 R CB 0.886 31.202 30.300 0.027 0.000 0.443 76 R HN 0.776 nan 8.270 nan 0.000 0.332 77 S N -0.761 115.024 115.700 0.142 0.000 2.615 77 S HA 0.625 5.095 4.470 -0.000 0.000 0.268 77 S C -2.093 172.660 174.600 0.256 0.000 1.146 77 S CA -0.624 57.682 58.200 0.176 0.000 0.818 77 S CB 1.466 64.752 63.200 0.142 0.000 1.111 77 S HN 0.469 nan 8.310 nan 0.000 0.465 78 R N 1.294 121.936 120.500 0.236 0.000 5.297 78 R HA 0.191 4.530 4.340 -0.000 0.000 0.244 78 R C -0.775 175.664 176.300 0.232 0.000 0.965 78 R CA -0.274 55.978 56.100 0.254 0.000 1.454 78 R CB 0.346 30.853 30.300 0.345 0.000 1.201 78 R HN 0.741 nan 8.270 nan 0.000 0.681 79 R N 3.051 123.633 120.500 0.137 0.000 2.334 79 R HA 0.213 4.553 4.340 -0.000 0.000 0.212 79 R C -0.271 176.078 176.300 0.082 0.000 0.897 79 R CA 0.217 56.357 56.100 0.067 0.000 1.056 79 R CB 0.672 30.980 30.300 0.015 0.000 1.046 79 R HN 0.334 nan 8.270 nan 0.000 0.513 80 V N 1.898 121.873 119.914 0.102 0.000 2.568 80 V HA 0.043 4.163 4.120 -0.000 0.000 0.270 80 V C 1.173 177.329 176.094 0.103 0.000 0.963 80 V CA 1.559 63.888 62.300 0.047 0.000 1.161 80 V CB 0.219 32.025 31.823 -0.029 0.000 0.969 80 V HN 0.734 nan 8.190 nan 0.000 0.464 81 G N 2.797 111.649 108.800 0.087 0.000 3.006 81 G HA2 0.220 4.180 3.960 -0.000 0.000 0.195 81 G HA3 0.220 4.180 3.960 -0.000 0.000 0.195 81 G C 0.534 175.467 174.900 0.056 0.000 1.034 81 G CA 0.199 45.383 45.100 0.139 0.000 0.807 81 G HN 1.446 nan 8.290 nan 0.000 0.469 82 G N 0.001 108.782 108.800 -0.032 0.000 3.118 82 G HA2 0.574 4.534 3.960 -0.000 0.000 0.105 82 G HA3 0.574 4.534 3.960 -0.000 0.000 0.105 82 G C 0.678 175.485 174.900 -0.155 0.000 1.918 82 G CA 1.564 46.611 45.100 -0.089 0.000 1.038 82 G HN 1.769 nan 8.290 nan 0.000 0.293 83 A N 0.069 122.710 122.820 -0.298 0.000 2.450 83 A HA 0.691 5.011 4.320 -0.000 0.000 0.281 83 A C -0.195 177.197 177.584 -0.319 0.000 1.372 83 A CA -0.307 51.559 52.037 -0.284 0.000 0.886 83 A CB 0.162 18.980 19.000 -0.304 0.000 1.462 83 A HN 0.357 nan 8.150 nan 0.000 0.514 84 N N 0.512 119.075 118.700 -0.227 0.000 2.558 84 N HA 0.302 5.042 4.740 -0.000 0.000 0.233 84 N C -1.222 174.228 175.510 -0.099 0.000 1.038 84 N CA 0.190 53.172 53.050 -0.113 0.000 0.934 84 N CB 0.252 38.719 38.487 -0.033 0.000 1.175 84 N HN 0.469 nan 8.380 nan 0.000 0.512 85 Y N 0.911 121.224 120.300 0.021 0.000 2.279 85 Y HA 0.037 4.587 4.550 -0.000 0.000 0.350 85 Y C 1.211 177.166 175.900 0.091 0.000 1.288 85 Y CA 0.280 58.388 58.100 0.013 0.000 1.547 85 Y CB 0.650 39.177 38.460 0.111 0.000 1.381 85 Y HN 0.245 nan 8.280 nan 0.000 0.630 86 Q N 0.952 120.979 119.800 0.378 0.000 3.255 86 Q HA 0.299 4.639 4.340 -0.000 0.000 0.231 86 Q C -1.587 174.507 176.000 0.157 0.000 0.935 86 Q CA -0.319 55.624 55.803 0.233 0.000 0.714 86 Q CB 1.308 30.170 28.738 0.207 0.000 1.345 86 Q HN 0.356 nan 8.270 nan 0.000 0.463 87 V N 3.795 123.741 119.914 0.052 0.000 2.465 87 V HA 0.362 4.482 4.120 -0.000 0.000 0.279 87 V C -1.851 174.138 176.094 -0.175 0.000 1.045 87 V CA -1.422 60.821 62.300 -0.095 0.000 0.938 87 V CB 1.196 32.916 31.823 -0.171 0.000 0.986 87 V HN 0.405 nan 8.190 nan 0.000 0.467 88 P HA 0.398 nan 4.420 nan 0.000 0.284 88 P C -1.004 176.174 177.300 -0.204 0.000 1.253 88 P CA -0.475 62.535 63.100 -0.149 0.000 0.800 88 P CB 1.304 32.936 31.700 -0.112 0.000 0.961 89 M N -0.298 119.195 119.600 -0.179 0.000 2.326 89 M HA 0.455 4.935 4.480 -0.000 0.000 0.292 89 M C -0.573 175.674 176.300 -0.087 0.000 1.081 89 M CA -0.719 54.469 55.300 -0.187 0.000 0.919 89 M CB 2.574 34.995 32.600 -0.299 0.000 1.634 89 M HN 0.077 nan 8.290 nan 0.000 0.451 90 E N 2.795 122.958 120.200 -0.061 0.000 2.481 90 E HA 0.125 4.475 4.350 -0.000 0.000 0.240 90 E C -0.369 176.226 176.600 -0.009 0.000 1.193 90 E CA -0.151 56.234 56.400 -0.025 0.000 0.955 90 E CB -0.074 29.618 29.700 -0.013 0.000 1.006 90 E HN 0.488 nan 8.360 nan 0.000 0.483 91 V N 3.808 123.720 119.914 -0.003 0.000 2.625 91 V HA -0.144 3.976 4.120 -0.000 0.000 0.305 91 V C 1.010 177.110 176.094 0.010 0.000 1.055 91 V CA 0.403 62.707 62.300 0.007 0.000 1.209 91 V CB 0.153 31.984 31.823 0.013 0.000 0.877 91 V HN 0.743 nan 8.190 nan 0.000 0.489 92 S N 7.640 123.350 115.700 0.016 0.000 2.566 92 S HA 0.106 4.576 4.470 -0.000 0.000 0.280 92 S C -0.812 173.790 174.600 0.004 0.000 1.343 92 S CA -0.318 57.892 58.200 0.016 0.000 1.036 92 S CB 0.658 63.872 63.200 0.023 0.000 0.866 92 S HN 0.690 nan 8.310 nan 0.000 0.526 93 P HA -0.189 nan 4.420 nan 0.000 0.214 93 P C 1.597 178.890 177.300 -0.011 0.000 1.163 93 P CA 1.213 64.312 63.100 -0.002 0.000 0.883 93 P CB -0.028 31.674 31.700 0.003 0.000 0.788 94 R N 0.728 121.223 120.500 -0.009 0.000 2.097 94 R HA -0.155 4.185 4.340 -0.000 0.000 0.236 94 R C 2.705 178.984 176.300 -0.035 0.000 1.135 94 R CA 2.089 58.179 56.100 -0.017 0.000 0.934 94 R CB -1.452 28.842 30.300 -0.010 0.000 0.846 94 R HN -0.014 nan 8.270 nan 0.000 0.431 95 R N 0.119 120.597 120.500 -0.036 0.000 2.082 95 R HA -0.237 4.103 4.340 -0.000 0.000 0.234 95 R C 2.346 178.587 176.300 -0.099 0.000 1.136 95 R CA 2.216 58.278 56.100 -0.064 0.000 0.935 95 R CB -0.546 29.727 30.300 -0.045 0.000 0.842 95 R HN 0.538 nan 8.270 nan 0.000 0.430 96 Q N 0.079 119.837 119.800 -0.069 0.000 2.084 96 Q HA -0.317 4.023 4.340 -0.000 0.000 0.215 96 Q C 2.097 178.042 176.000 -0.092 0.000 1.020 96 Q CA 2.438 58.200 55.803 -0.068 0.000 0.887 96 Q CB -0.254 28.470 28.738 -0.024 0.000 0.975 96 Q HN 0.426 nan 8.270 nan 0.000 0.413 97 Q N -0.592 119.168 119.800 -0.067 0.000 2.500 97 Q HA -0.068 4.272 4.340 -0.000 0.000 0.213 97 Q C 1.404 177.356 176.000 -0.080 0.000 0.974 97 Q CA 1.232 56.999 55.803 -0.061 0.000 0.918 97 Q CB 0.222 28.940 28.738 -0.034 0.000 0.980 97 Q HN 0.347 nan 8.270 nan 0.000 0.505 98 S N -0.140 115.490 115.700 -0.118 0.000 2.438 98 S HA 0.130 4.600 4.470 -0.000 0.000 0.220 98 S C 1.829 176.280 174.600 -0.248 0.000 1.045 98 S CA -0.133 57.986 58.200 -0.135 0.000 0.940 98 S CB -0.079 63.050 63.200 -0.119 0.000 0.863 98 S HN 0.328 nan 8.310 nan 0.000 0.539 99 L N 1.689 122.668 121.223 -0.407 0.000 2.263 99 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 99 L C 2.452 178.839 176.870 -0.806 0.000 1.111 99 L CA 0.841 55.165 54.840 -0.860 0.000 0.773 99 L CB -0.624 40.709 42.059 -1.210 0.000 0.906 99 L HN 0.321 nan 8.230 nan 0.000 0.439 100 A N 0.586 123.199 122.820 -0.345 0.000 1.823 100 A HA -0.200 4.120 4.320 -0.000 0.000 0.214 100 A C 2.082 179.670 177.584 0.007 0.000 1.227 100 A CA 1.431 53.421 52.037 -0.079 0.000 0.616 100 A CB -0.921 18.044 19.000 -0.058 0.000 0.874 100 A HN 0.284 nan 8.150 nan 0.000 0.455 101 L N -0.758 120.479 121.223 0.023 0.000 2.034 101 L HA -0.312 4.028 4.340 -0.000 0.000 0.217 101 L C 2.841 179.822 176.870 0.185 0.000 1.077 101 L CA 2.285 57.246 54.840 0.201 0.000 0.769 101 L CB -0.791 41.407 42.059 0.232 0.000 0.890 101 L HN 0.571 nan 8.230 nan 0.000 0.435 102 R N -0.191 120.313 120.500 0.006 0.000 2.127 102 R HA -0.234 4.106 4.340 -0.000 0.000 0.228 102 R C 2.296 178.675 176.300 0.132 0.000 1.125 102 R CA 2.367 58.457 56.100 -0.017 0.000 0.904 102 R CB -0.448 29.751 30.300 -0.169 0.000 0.831 102 R HN 0.298 nan 8.270 nan 0.000 0.431 103 W N 1.136 122.470 121.300 0.057 0.000 2.292 103 W HA -0.258 4.402 4.660 -0.000 0.000 0.304 103 W C 2.149 178.717 176.519 0.083 0.000 1.228 103 W CA 0.986 58.363 57.345 0.053 0.000 1.241 103 W CB -1.189 28.292 29.460 0.036 0.000 1.142 103 W HN 0.276 nan 8.180 nan 0.000 0.520 104 L N -0.430 121.013 121.223 0.365 0.000 1.934 104 L HA -0.331 4.009 4.340 -0.000 0.000 0.227 104 L C 2.430 179.488 176.870 0.314 0.000 1.084 104 L CA 1.978 57.022 54.840 0.340 0.000 0.790 104 L CB -1.700 40.644 42.059 0.474 0.000 0.896 104 L HN -0.253 nan 8.230 nan 0.000 0.437 105 V N -0.638 119.455 119.914 0.300 0.000 2.370 105 V HA -0.340 3.780 4.120 -0.000 0.000 0.252 105 V C 2.617 178.780 176.094 0.115 0.000 1.068 105 V CA 1.707 64.085 62.300 0.130 0.000 1.061 105 V CB -0.709 31.069 31.823 -0.075 0.000 0.656 105 V HN 0.512 nan 8.190 nan 0.000 0.455 106 Q N -0.300 119.586 119.800 0.142 0.000 2.096 106 Q HA -0.263 4.077 4.340 -0.000 0.000 0.208 106 Q C 2.393 178.460 176.000 0.112 0.000 0.993 106 Q CA 2.429 58.312 55.803 0.134 0.000 0.862 106 Q CB -0.504 28.359 28.738 0.208 0.000 0.915 106 Q HN 0.707 nan 8.270 nan 0.000 0.416 107 A N 0.294 123.189 122.820 0.126 0.000 1.984 107 A HA 0.187 4.507 4.320 -0.000 0.000 0.214 107 A C 2.009 179.651 177.584 0.098 0.000 1.173 107 A CA 0.930 53.021 52.037 0.089 0.000 0.673 107 A CB -0.261 18.783 19.000 0.073 0.000 0.830 107 A HN 0.304 nan 8.150 nan 0.000 0.453 108 A N -0.454 122.445 122.820 0.131 0.000 2.253 108 A HA 0.023 4.343 4.320 -0.000 0.000 0.203 108 A C 0.926 178.570 177.584 0.101 0.000 1.272 108 A CA 0.778 52.900 52.037 0.141 0.000 0.847 108 A CB -0.524 18.602 19.000 0.210 0.000 0.772 108 A HN 0.420 nan 8.150 nan 0.000 0.494 109 N N -0.959 117.788 118.700 0.078 0.000 2.471 109 N HA 0.084 4.824 4.740 -0.000 0.000 0.270 109 N C 0.166 175.704 175.510 0.047 0.000 1.490 109 N CA 0.034 53.116 53.050 0.054 0.000 0.850 109 N CB 0.647 39.157 38.487 0.039 0.000 1.411 109 N HN 0.406 nan 8.380 nan 0.000 0.488 110 Q N -0.237 119.594 119.800 0.052 0.000 2.459 110 Q HA 0.242 4.582 4.340 -0.000 0.000 0.260 110 Q C 0.113 176.140 176.000 0.045 0.000 0.828 110 Q CA 0.129 55.957 55.803 0.042 0.000 0.987 110 Q CB 0.965 29.725 28.738 0.038 0.000 1.216 110 Q HN 0.196 nan 8.270 nan 0.000 0.558 111 R N 3.900 124.436 120.500 0.060 0.000 2.486 111 R HA -0.022 4.318 4.340 -0.000 0.000 0.303 111 R C -1.480 174.860 176.300 0.067 0.000 0.958 111 R CA -0.476 55.668 56.100 0.073 0.000 1.077 111 R CB -0.010 30.359 30.300 0.115 0.000 0.921 111 R HN 0.077 nan 8.270 nan 0.000 0.406 112 P HA -0.215 nan 4.420 nan 0.000 0.221 112 P C -0.467 176.864 177.300 0.052 0.000 1.141 112 P CA 1.176 64.305 63.100 0.047 0.000 0.794 112 P CB 0.081 31.804 31.700 0.039 0.000 0.764 113 E N 1.088 121.333 120.200 0.075 0.000 2.694 113 E HA -0.099 4.251 4.350 -0.000 0.000 0.250 113 E C 0.754 177.374 176.600 0.034 0.000 0.963 113 E CA 0.290 56.729 56.400 0.064 0.000 0.949 113 E CB 0.026 29.767 29.700 0.067 0.000 0.911 113 E HN 0.342 nan 8.360 nan 0.000 0.500 114 R N 2.069 122.585 120.500 0.026 0.000 2.362 114 R HA -0.019 4.321 4.340 -0.000 0.000 0.204 114 R C 0.745 177.050 176.300 0.008 0.000 1.088 114 R CA 0.330 56.440 56.100 0.017 0.000 1.121 114 R CB -0.117 30.192 30.300 0.015 0.000 0.954 114 R HN 0.317 nan 8.270 nan 0.000 0.478 115 R N -0.770 119.731 120.500 0.002 0.000 2.522 115 R HA 0.274 4.614 4.340 -0.000 0.000 0.283 115 R C 0.344 176.635 176.300 -0.014 0.000 1.074 115 R CA -0.126 55.970 56.100 -0.007 0.000 0.925 115 R CB 1.122 31.414 30.300 -0.013 0.000 1.205 115 R HN -0.010 nan 8.270 nan 0.000 0.436 116 A N 3.695 126.512 122.820 -0.006 0.000 1.863 116 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 116 A C 2.020 179.600 177.584 -0.005 0.000 1.233 116 A CA 2.502 54.539 52.037 -0.001 0.000 0.655 116 A CB -1.240 17.760 19.000 -0.000 0.000 0.839 116 A HN 0.929 nan 8.150 nan 0.000 0.454 117 A N -1.232 121.581 122.820 -0.011 0.000 1.997 117 A HA -0.055 4.265 4.320 -0.000 0.000 0.221 117 A C 2.242 179.788 177.584 -0.063 0.000 1.172 117 A CA 2.248 54.273 52.037 -0.019 0.000 0.645 117 A CB -1.071 17.918 19.000 -0.019 0.000 0.813 117 A HN 0.505 nan 8.150 nan 0.000 0.454 118 V N -0.399 119.453 119.914 -0.102 0.000 2.221 118 V HA -0.278 3.842 4.120 -0.000 0.000 0.240 118 V C 2.459 178.394 176.094 -0.265 0.000 1.041 118 V CA 2.158 64.312 62.300 -0.244 0.000 0.991 118 V CB -0.947 30.744 31.823 -0.220 0.000 0.634 118 V HN 0.574 nan 8.190 nan 0.000 0.450 119 R N -0.278 120.151 120.500 -0.117 0.000 2.196 119 R HA -0.250 4.090 4.340 -0.000 0.000 0.259 119 R C 2.102 178.438 176.300 0.061 0.000 1.154 119 R CA 2.287 58.389 56.100 0.004 0.000 0.976 119 R CB -0.729 29.596 30.300 0.042 0.000 0.888 119 R HN 0.508 nan 8.270 nan 0.000 0.453 120 I N 0.160 120.770 120.570 0.066 0.000 2.090 120 I HA -0.288 3.882 4.170 -0.000 0.000 0.236 120 I C 2.708 178.914 176.117 0.148 0.000 1.064 120 I CA 1.382 62.784 61.300 0.170 0.000 1.324 120 I CB -0.742 37.379 38.000 0.202 0.000 1.044 120 I HN 0.230 nan 8.210 nan 0.000 0.399 121 A N 0.256 123.104 122.820 0.047 0.000 1.903 121 A HA -0.310 4.010 4.320 -0.000 0.000 0.219 121 A C 2.107 179.764 177.584 0.121 0.000 1.191 121 A CA 2.204 54.260 52.037 0.032 0.000 0.638 121 A CB -1.507 17.465 19.000 -0.046 0.000 0.823 121 A HN 0.536 nan 8.150 nan 0.000 0.451 122 H N -1.759 117.344 119.070 0.056 0.000 2.253 122 H HA -0.172 4.384 4.556 -0.000 0.000 0.296 122 H C 2.351 177.711 175.328 0.052 0.000 1.067 122 H CA 1.387 57.463 56.048 0.046 0.000 1.245 122 H CB -0.050 29.738 29.762 0.042 0.000 1.364 122 H HN 0.557 nan 8.280 nan 0.000 0.494 123 E N 1.019 121.351 120.200 0.220 0.000 2.114 123 E HA -0.188 4.162 4.350 -0.000 0.000 0.199 123 E C 2.234 178.900 176.600 0.111 0.000 1.008 123 E CA 1.023 57.511 56.400 0.147 0.000 0.810 123 E CB -0.341 29.458 29.700 0.165 0.000 0.739 123 E HN 0.360 nan 8.360 nan 0.000 0.456 124 L N -0.608 120.688 121.223 0.121 0.000 1.971 124 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 124 L C 2.646 179.545 176.870 0.050 0.000 1.072 124 L CA 1.827 56.707 54.840 0.068 0.000 0.758 124 L CB -0.474 41.643 42.059 0.097 0.000 0.889 124 L HN 0.297 nan 8.230 nan 0.000 0.433 125 M N -0.707 118.937 119.600 0.074 0.000 2.059 125 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 125 M C 1.892 178.213 176.300 0.035 0.000 1.072 125 M CA 1.877 57.210 55.300 0.056 0.000 1.117 125 M CB -0.772 31.873 32.600 0.076 0.000 1.320 125 M HN 0.139 nan 8.290 nan 0.000 0.408 126 D N 0.810 121.233 120.400 0.039 0.000 2.149 126 D HA -0.177 4.463 4.640 -0.000 0.000 0.194 126 D C 1.962 178.268 176.300 0.010 0.000 1.001 126 D CA 1.945 55.953 54.000 0.014 0.000 0.849 126 D CB -0.179 40.629 40.800 0.015 0.000 0.939 126 D HN 0.397 nan 8.370 nan 0.000 0.449 127 A N 0.594 123.424 122.820 0.017 0.000 1.908 127 A HA -0.087 4.233 4.320 -0.000 0.000 0.218 127 A C 2.301 179.880 177.584 -0.008 0.000 1.181 127 A CA 2.288 54.327 52.037 0.003 0.000 0.627 127 A CB -0.999 18.000 19.000 -0.002 0.000 0.818 127 A HN 0.252 nan 8.150 nan 0.000 0.445 128 A N -0.130 122.686 122.820 -0.006 0.000 1.948 128 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 128 A C 1.791 179.372 177.584 -0.005 0.000 1.177 128 A CA 1.670 53.703 52.037 -0.007 0.000 0.636 128 A CB -0.510 18.492 19.000 0.004 0.000 0.815 128 A HN 0.664 nan 8.150 nan 0.000 0.449 129 E N -1.597 118.602 120.200 -0.003 0.000 2.502 129 E HA 0.252 4.602 4.350 -0.000 0.000 0.194 129 E C 1.109 177.704 176.600 -0.009 0.000 1.062 129 E CA 0.269 56.666 56.400 -0.005 0.000 0.867 129 E CB -0.137 29.560 29.700 -0.006 0.000 0.888 129 E HN 0.778 nan 8.360 nan 0.000 0.510 130 G N 2.540 111.334 108.800 -0.010 0.000 2.159 130 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 130 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 130 G C 0.175 175.065 174.900 -0.016 0.000 0.977 130 G CA 0.792 45.884 45.100 -0.013 0.000 0.652 130 G HN 0.366 nan 8.290 nan 0.000 0.531 131 K N -0.600 119.792 120.400 -0.014 0.000 2.281 131 K HA 0.828 5.148 4.320 -0.000 0.000 0.242 131 K C 0.199 176.792 176.600 -0.012 0.000 0.971 131 K CA -0.598 55.678 56.287 -0.017 0.000 0.834 131 K CB 2.519 35.007 32.500 -0.019 0.000 1.181 131 K HN 1.687 nan 8.250 nan 0.000 0.435 132 G N -0.364 108.428 108.800 -0.015 0.000 2.465 132 G HA2 0.105 4.065 3.960 -0.000 0.000 0.681 132 G HA3 0.105 4.065 3.960 -0.000 0.000 0.681 132 G C 0.432 175.324 174.900 -0.014 0.000 1.340 132 G CA -0.459 44.639 45.100 -0.003 0.000 0.884 132 G HN 0.772 nan 8.290 nan 0.000 0.650 133 G N 0.142 108.939 108.800 -0.006 0.000 2.485 133 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 2.007 176.877 174.900 -0.050 0.000 1.115 133 G CA 2.793 47.877 45.100 -0.026 0.000 0.751 133 G HN 1.947 nan 8.290 nan 0.000 0.567 134 A N 0.395 123.213 122.820 -0.003 0.000 1.835 134 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 134 A C 2.568 180.114 177.584 -0.064 0.000 1.199 134 A CA 2.002 54.048 52.037 0.016 0.000 0.615 134 A CB -0.912 18.142 19.000 0.090 0.000 0.838 134 A HN 0.316 nan 8.150 nan 0.000 0.444 135 V N 0.578 120.469 119.914 -0.039 0.000 2.568 135 V HA -0.253 3.867 4.120 -0.000 0.000 0.253 135 V C 2.520 178.540 176.094 -0.122 0.000 1.072 135 V CA 2.095 64.358 62.300 -0.062 0.000 1.084 135 V CB -0.749 31.053 31.823 -0.035 0.000 0.676 135 V HN 0.407 nan 8.190 nan 0.000 0.469 136 K N 0.968 121.293 120.400 -0.124 0.000 1.991 136 K HA -0.136 4.184 4.320 -0.000 0.000 0.212 136 K C 1.751 178.210 176.600 -0.235 0.000 1.049 136 K CA 1.362 57.563 56.287 -0.142 0.000 0.932 136 K CB -0.434 32.001 32.500 -0.108 0.000 0.717 136 K HN 0.428 nan 8.250 nan 0.000 0.441 137 K N 1.143 121.335 120.400 -0.347 0.000 2.699 137 K HA -0.073 4.247 4.320 -0.000 0.000 0.205 137 K C 1.540 177.622 176.600 -0.865 0.000 1.008 137 K CA 0.349 56.288 56.287 -0.579 0.000 1.100 137 K CB 0.247 32.291 32.500 -0.761 0.000 0.878 137 K HN 0.033 nan 8.250 nan 0.000 0.496 138 K N 1.010 121.096 120.400 -0.523 0.000 2.537 138 K HA 0.021 4.341 4.320 -0.000 0.000 0.216 138 K C 0.823 177.311 176.600 -0.186 0.000 1.349 138 K CA 0.476 56.523 56.287 -0.400 0.000 0.841 138 K CB 0.285 32.661 32.500 -0.206 0.000 1.659 138 K HN -0.028 nan 8.250 nan 0.000 0.435 139 E N 1.145 121.267 120.200 -0.131 0.000 2.510 139 E HA -0.134 4.216 4.350 -0.000 0.000 0.202 139 E C 0.083 176.630 176.600 -0.089 0.000 1.072 139 E CA 0.971 57.322 56.400 -0.082 0.000 0.883 139 E CB 0.098 29.759 29.700 -0.064 0.000 0.818 139 E HN 0.314 nan 8.360 nan 0.000 0.548 140 D N -1.145 119.179 120.400 -0.128 0.000 2.423 140 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 140 D C 1.565 177.802 176.300 -0.104 0.000 1.068 140 D CA 0.094 54.027 54.000 -0.111 0.000 0.860 140 D CB 0.624 41.346 40.800 -0.129 0.000 0.992 140 D HN -0.057 nan 8.370 nan 0.000 0.504 141 V N 0.752 120.589 119.914 -0.129 0.000 2.331 141 V HA -0.098 4.022 4.120 -0.000 0.000 0.242 141 V C 1.937 178.016 176.094 -0.026 0.000 1.034 141 V CA 1.321 63.577 62.300 -0.073 0.000 1.027 141 V CB -0.252 31.530 31.823 -0.069 0.000 0.667 141 V HN 0.116 nan 8.190 nan 0.000 0.457 142 E N 0.088 120.274 120.200 -0.024 0.000 2.265 142 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 142 E C 2.290 178.873 176.600 -0.029 0.000 0.996 142 E CA 0.901 57.292 56.400 -0.014 0.000 0.832 142 E CB -0.208 29.486 29.700 -0.010 0.000 0.756 142 E HN 0.411 nan 8.360 nan 0.000 0.491 143 R N 0.630 121.106 120.500 -0.039 0.000 2.103 143 R HA -0.204 4.136 4.340 -0.000 0.000 0.242 143 R C 2.052 178.332 176.300 -0.035 0.000 1.142 143 R CA 1.613 57.689 56.100 -0.039 0.000 0.960 143 R CB -0.027 30.247 30.300 -0.044 0.000 0.858 143 R HN 0.120 nan 8.270 nan 0.000 0.439 144 M N 0.691 120.275 119.600 -0.028 0.000 2.159 144 M HA -0.010 4.470 4.480 -0.000 0.000 0.263 144 M C 1.332 177.611 176.300 -0.035 0.000 1.063 144 M CA 1.117 56.405 55.300 -0.021 0.000 1.110 144 M CB -1.191 31.407 32.600 -0.003 0.000 1.374 144 M HN 0.174 nan 8.290 nan 0.000 0.411 145 A N 0.799 123.597 122.820 -0.037 0.000 2.366 145 A HA 0.226 4.546 4.320 -0.000 0.000 0.249 145 A C 0.896 178.443 177.584 -0.061 0.000 1.084 145 A CA -0.182 51.823 52.037 -0.053 0.000 0.794 145 A CB 0.177 19.152 19.000 -0.042 0.000 1.034 145 A HN 0.585 nan 8.150 nan 0.000 0.491 146 E N -1.857 118.296 120.200 -0.078 0.000 3.065 146 E HA -0.319 4.031 4.350 -0.000 0.000 0.277 146 E C 0.615 177.168 176.600 -0.079 0.000 1.008 146 E CA 1.466 57.821 56.400 -0.076 0.000 0.864 146 E CB -2.222 27.445 29.700 -0.055 0.000 1.439 146 E HN 1.242 nan 8.360 nan 0.000 0.445 147 A N -0.650 122.116 122.820 -0.091 0.000 2.141 147 A HA 0.194 4.514 4.320 -0.000 0.000 0.196 147 A C 1.314 178.824 177.584 -0.123 0.000 1.502 147 A CA 0.143 52.131 52.037 -0.081 0.000 1.075 147 A CB 0.559 19.530 19.000 -0.049 0.000 1.217 147 A HN 0.090 nan 8.150 nan 0.000 0.477 148 N N -0.698 117.893 118.700 -0.182 0.000 2.160 148 N HA 0.074 4.814 4.740 -0.000 0.000 0.226 148 N C 1.005 176.214 175.510 -0.503 0.000 1.256 148 N CA -0.246 52.586 53.050 -0.364 0.000 0.890 148 N CB 0.369 38.761 38.487 -0.158 0.000 1.116 148 N HN 0.185 nan 8.380 nan 0.000 0.517 149 R N 1.637 121.959 120.500 -0.296 0.000 2.371 149 R HA 0.008 4.348 4.340 -0.000 0.000 0.226 149 R C 1.339 177.468 176.300 -0.285 0.000 1.132 149 R CA 0.482 56.436 56.100 -0.242 0.000 1.027 149 R CB -0.161 30.048 30.300 -0.152 0.000 0.848 149 R HN 0.224 nan 8.270 nan 0.000 0.479 150 A N 0.821 123.389 122.820 -0.420 0.000 1.881 150 A HA -0.189 4.131 4.320 -0.000 0.000 0.208 150 A C 1.000 178.399 177.584 -0.308 0.000 1.264 150 A CA 1.217 53.040 52.037 -0.356 0.000 0.629 150 A CB -1.161 17.611 19.000 -0.380 0.000 0.906 150 A HN 0.451 nan 8.150 nan 0.000 0.476 151 Y N -0.647 119.612 120.300 -0.068 0.000 3.127 151 Y HA 0.531 5.081 4.550 -0.000 0.000 0.387 151 Y C 1.051 176.693 175.900 -0.430 0.000 1.029 151 Y CA -0.571 57.462 58.100 -0.112 0.000 1.905 151 Y CB -1.454 36.889 38.460 -0.195 0.000 2.007 151 Y HN 0.226 nan 8.280 nan 0.000 0.435 152 A N 0.397 123.087 122.820 -0.215 0.000 2.379 152 A HA 0.031 4.351 4.320 -0.000 0.000 0.236 152 A C 1.548 179.017 177.584 -0.192 0.000 1.272 152 A CA -0.089 51.789 52.037 -0.266 0.000 0.886 152 A CB -1.024 17.854 19.000 -0.203 0.000 0.962 152 A HN 0.787 nan 8.150 nan 0.000 0.504 153 H N -1.809 117.113 119.070 -0.247 0.000 2.561 153 H HA -0.084 4.472 4.556 -0.000 0.000 0.278 153 H C 1.076 176.468 175.328 0.107 0.000 1.014 153 H CA 0.979 56.988 56.048 -0.066 0.000 1.211 153 H CB -0.777 28.968 29.762 -0.028 0.000 1.365 153 H HN 0.748 nan 8.280 nan 0.000 0.594 154 Y N 1.252 121.348 120.300 -0.341 0.000 2.220 154 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 154 Y C 1.205 177.081 175.900 -0.039 0.000 1.129 154 Y CA -0.237 57.733 58.100 -0.217 0.000 1.161 154 Y CB 0.078 38.398 38.460 -0.233 0.000 0.997 154 Y HN -0.005 nan 8.280 nan 0.000 0.522 155 R N 0.895 121.438 120.500 0.073 0.000 2.629 155 R HA -0.265 4.075 4.340 -0.000 0.000 0.225 155 R C -0.673 175.743 176.300 0.193 0.000 0.777 155 R CA 0.610 56.715 56.100 0.008 0.000 0.528 155 R CB -2.012 28.292 30.300 0.007 0.000 1.182 155 R HN 0.605 nan 8.270 nan 0.000 0.520 156 W N 0.000 121.330 121.300 0.050 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.362 57.345 0.029 0.000 1.226 156 W CB 0.000 29.474 29.460 0.024 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535