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 2uxc_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 0.000 177.578 177.584 -0.009 0.000 1.274 2 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 R N -0.063 120.431 120.500 -0.011 0.000 2.140 3 R HA 0.102 4.442 4.340 -0.000 0.000 0.213 3 R C 1.988 178.280 176.300 -0.014 0.000 1.059 3 R CA 1.175 57.266 56.100 -0.015 0.000 1.000 3 R CB 0.096 30.387 30.300 -0.016 0.000 0.910 3 R HN 0.699 nan 8.270 nan 0.000 0.455 4 R N -0.363 120.131 120.500 -0.011 0.000 2.033 4 R HA 0.131 4.471 4.340 -0.000 0.000 0.219 4 R C 0.904 177.199 176.300 -0.008 0.000 1.223 4 R CA 0.540 56.635 56.100 -0.009 0.000 0.971 4 R CB -0.035 30.260 30.300 -0.008 0.000 0.855 4 R HN -0.017 nan 8.270 nan 0.000 0.452 5 R N 0.673 121.169 120.500 -0.006 0.000 2.705 5 R HA 0.313 4.653 4.340 -0.000 0.000 0.246 5 R C 0.172 176.470 176.300 -0.003 0.000 1.142 5 R CA -0.718 55.380 56.100 -0.004 0.000 1.114 5 R CB 0.885 31.183 30.300 -0.003 0.000 1.256 5 R HN 0.004 nan 8.270 nan 0.000 0.536 6 R N 0.978 121.478 120.500 -0.001 0.000 4.017 6 R HA 0.197 4.537 4.340 -0.000 0.000 0.272 6 R C -0.769 175.532 176.300 0.001 0.000 1.516 6 R CA -0.089 56.012 56.100 0.001 0.000 1.519 6 R CB -0.054 30.247 30.300 0.003 0.000 1.422 6 R HN 0.769 nan 8.270 nan 0.000 0.719 7 A N 2.793 125.613 122.820 0.000 0.000 2.062 7 A HA -0.214 4.106 4.320 -0.000 0.000 0.330 7 A C -0.177 177.407 177.584 0.000 0.000 0.781 7 A CA 0.748 52.785 52.037 -0.000 0.000 1.457 7 A CB -0.290 18.709 19.000 -0.001 0.000 0.630 7 A HN 0.726 nan 8.150 nan 0.000 0.241 8 E N 2.156 122.356 120.200 -0.000 0.000 2.316 8 E HA 0.462 4.812 4.350 -0.000 0.000 0.275 8 E C -0.069 176.531 176.600 -0.001 0.000 1.029 8 E CA -0.837 55.562 56.400 -0.000 0.000 0.871 8 E CB 0.411 30.111 29.700 0.000 0.000 1.022 8 E HN 0.451 nan 8.360 nan 0.000 0.418 9 V N 3.600 123.513 119.914 -0.002 0.000 2.617 9 V HA -0.067 4.053 4.120 -0.000 0.000 0.304 9 V C 1.023 177.115 176.094 -0.003 0.000 1.040 9 V CA 0.094 62.392 62.300 -0.004 0.000 1.149 9 V CB -0.318 31.503 31.823 -0.004 0.000 0.914 9 V HN 0.595 nan 8.190 nan 0.000 0.487 10 R N 2.816 123.313 120.500 -0.005 0.000 2.623 10 R HA 0.193 4.533 4.340 -0.000 0.000 0.271 10 R C -0.180 176.119 176.300 -0.002 0.000 1.043 10 R CA -0.317 55.781 56.100 -0.004 0.000 1.083 10 R CB 0.247 30.543 30.300 -0.007 0.000 0.974 10 R HN 0.602 nan 8.270 nan 0.000 0.436 11 Q N 2.882 122.682 119.800 0.001 0.000 2.372 11 Q HA 0.259 4.599 4.340 -0.000 0.000 0.259 11 Q C -1.400 174.603 176.000 0.005 0.000 0.993 11 Q CA -0.575 55.230 55.803 0.004 0.000 0.854 11 Q CB 1.068 29.809 28.738 0.006 0.000 1.231 11 Q HN 0.287 nan 8.270 nan 0.000 0.462 12 L N 0.913 122.139 121.223 0.006 0.000 2.360 12 L HA 0.549 4.889 4.340 -0.000 0.000 0.271 12 L C 0.410 177.288 176.870 0.014 0.000 1.057 12 L CA -1.005 53.839 54.840 0.006 0.000 0.803 12 L CB 0.398 42.458 42.059 0.000 0.000 1.207 12 L HN 0.321 nan 8.230 nan 0.000 0.445 13 Q N 1.986 121.795 119.800 0.016 0.000 2.540 13 Q HA 0.231 4.571 4.340 -0.000 0.000 0.256 13 Q C -2.167 173.854 176.000 0.034 0.000 1.084 13 Q CA -1.154 54.663 55.803 0.025 0.000 0.956 13 Q CB -0.203 28.550 28.738 0.025 0.000 1.303 13 Q HN 0.520 nan 8.270 nan 0.000 0.509 14 P HA -0.018 nan 4.420 nan 0.000 0.277 14 P C -0.341 177.009 177.300 0.084 0.000 1.240 14 P CA -0.422 62.716 63.100 0.064 0.000 0.798 14 P CB 0.674 32.413 31.700 0.064 0.000 0.979 15 D N 2.176 122.644 120.400 0.113 0.000 2.531 15 D HA -0.078 4.562 4.640 -0.000 0.000 0.239 15 D C 1.454 177.866 176.300 0.188 0.000 1.144 15 D CA -0.098 54.002 54.000 0.167 0.000 0.869 15 D CB 0.684 41.624 40.800 0.233 0.000 1.160 15 D HN 0.106 nan 8.370 nan 0.000 0.484 16 L N 4.186 125.528 121.223 0.199 0.000 2.051 16 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 16 L C 2.094 179.046 176.870 0.138 0.000 1.076 16 L CA 1.119 56.054 54.840 0.158 0.000 0.758 16 L CB -1.143 41.021 42.059 0.175 0.000 0.890 16 L HN 0.403 nan 8.230 nan 0.000 0.433 17 V N -1.742 118.299 119.914 0.212 0.000 2.450 17 V HA -0.182 3.938 4.120 -0.000 0.000 0.222 17 V C 2.095 178.270 176.094 0.135 0.000 1.102 17 V CA 0.650 63.014 62.300 0.105 0.000 1.102 17 V CB -0.818 31.031 31.823 0.042 0.000 0.715 17 V HN 0.124 nan 8.190 nan 0.000 0.491 18 Y N 1.658 122.012 120.300 0.090 0.000 2.569 18 Y HA 0.127 4.677 4.550 -0.000 0.000 0.293 18 Y C 2.072 178.021 175.900 0.081 0.000 1.144 18 Y CA 0.774 58.927 58.100 0.088 0.000 1.321 18 Y CB -1.137 37.403 38.460 0.134 0.000 0.982 18 Y HN 0.556 nan 8.280 nan 0.000 0.558 19 G N -0.066 108.878 108.800 0.241 0.000 2.166 19 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 19 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 19 G C -0.053 174.935 174.900 0.147 0.000 0.986 19 G CA 0.441 45.632 45.100 0.152 0.000 0.683 19 G HN 0.415 nan 8.290 nan 0.000 0.527 20 D N 0.143 120.657 120.400 0.190 0.000 2.264 20 D HA 0.383 5.023 4.640 -0.000 0.000 0.250 20 D C 1.984 178.347 176.300 0.106 0.000 1.113 20 D CA 0.228 54.319 54.000 0.151 0.000 0.871 20 D CB 1.671 42.583 40.800 0.186 0.000 1.167 20 D HN 0.407 nan 8.370 nan 0.000 0.447 21 V N 3.058 123.022 119.914 0.083 0.000 2.548 21 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 21 V C 2.245 178.375 176.094 0.060 0.000 1.055 21 V CA 0.678 63.012 62.300 0.057 0.000 1.065 21 V CB -0.676 31.173 31.823 0.044 0.000 0.681 21 V HN 0.490 nan 8.190 nan 0.000 0.462 22 L N 0.486 121.764 121.223 0.092 0.000 2.187 22 L HA -0.038 4.302 4.340 -0.000 0.000 0.213 22 L C 2.334 179.323 176.870 0.198 0.000 1.100 22 L CA 1.865 56.786 54.840 0.134 0.000 0.765 22 L CB -0.613 41.532 42.059 0.144 0.000 0.904 22 L HN 0.188 nan 8.230 nan 0.000 0.437 23 V N -1.038 118.930 119.914 0.090 0.000 2.407 23 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 23 V C 2.408 178.357 176.094 -0.241 0.000 1.041 23 V CA 1.858 64.030 62.300 -0.213 0.000 1.040 23 V CB -0.699 30.946 31.823 -0.295 0.000 0.671 23 V HN 0.509 nan 8.190 nan 0.000 0.455 24 T N 0.771 115.265 114.554 -0.100 0.000 2.720 24 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 24 T C 2.080 176.725 174.700 -0.091 0.000 1.037 24 T CA 1.677 63.721 62.100 -0.094 0.000 1.144 24 T CB -0.508 68.345 68.868 -0.025 0.000 0.864 24 T HN 0.554 nan 8.240 nan 0.000 0.444 25 A N 1.703 124.506 122.820 -0.028 0.000 1.849 25 A HA -0.148 4.172 4.320 -0.000 0.000 0.217 25 A C 2.001 179.577 177.584 -0.014 0.000 1.202 25 A CA 1.937 53.972 52.037 -0.004 0.000 0.629 25 A CB -1.349 17.678 19.000 0.045 0.000 0.834 25 A HN 0.435 nan 8.150 nan 0.000 0.447 26 F N 0.673 120.541 119.950 -0.137 0.000 2.147 26 F HA -0.235 4.292 4.527 -0.000 0.000 0.301 26 F C 2.022 177.645 175.800 -0.294 0.000 1.084 26 F CA 1.821 59.716 58.000 -0.175 0.000 1.268 26 F CB -0.242 38.644 39.000 -0.191 0.000 1.009 26 F HN 0.232 nan 8.300 nan 0.000 0.486 27 I N -0.069 120.293 120.570 -0.346 0.000 2.202 27 I HA -0.340 3.830 4.170 -0.000 0.000 0.242 27 I C 2.091 178.045 176.117 -0.271 0.000 1.091 27 I CA 1.279 62.348 61.300 -0.385 0.000 1.368 27 I CB -0.697 37.095 38.000 -0.346 0.000 1.058 27 I HN 0.148 nan 8.210 nan 0.000 0.410 28 N N 1.076 119.661 118.700 -0.192 0.000 2.149 28 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 28 N C 1.793 177.209 175.510 -0.157 0.000 1.019 28 N CA 1.138 54.104 53.050 -0.139 0.000 0.857 28 N CB -0.282 38.149 38.487 -0.093 0.000 0.997 28 N HN 0.278 nan 8.380 nan 0.000 0.426 29 K N 1.233 121.512 120.400 -0.201 0.000 2.097 29 K HA 0.047 4.367 4.320 -0.000 0.000 0.206 29 K C 2.140 178.591 176.600 -0.249 0.000 1.049 29 K CA 0.424 56.586 56.287 -0.209 0.000 0.933 29 K CB -0.338 32.025 32.500 -0.229 0.000 0.717 29 K HN 0.288 nan 8.250 nan 0.000 0.442 30 I N 0.762 121.122 120.570 -0.350 0.000 2.252 30 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 30 I C 1.623 177.636 176.117 -0.173 0.000 1.102 30 I CA 0.084 61.208 61.300 -0.294 0.000 1.385 30 I CB -0.136 37.664 38.000 -0.334 0.000 1.064 30 I HN 0.192 nan 8.210 nan 0.000 0.414 31 M N 2.855 122.360 119.600 -0.159 0.000 2.245 31 M HA -0.003 4.477 4.480 -0.000 0.000 0.335 31 M C 0.014 176.265 176.300 -0.081 0.000 1.155 31 M CA 0.915 56.153 55.300 -0.105 0.000 1.055 31 M CB 0.241 32.784 32.600 -0.095 0.000 1.670 31 M HN 0.173 nan 8.290 nan 0.000 0.447 32 R N 2.678 123.142 120.500 -0.059 0.000 2.508 32 R HA 0.387 4.727 4.340 -0.000 0.000 0.283 32 R C -1.379 174.902 176.300 -0.033 0.000 1.120 32 R CA -0.755 55.318 56.100 -0.045 0.000 0.958 32 R CB 0.901 31.176 30.300 -0.041 0.000 1.215 32 R HN 0.802 nan 8.270 nan 0.000 0.427 33 D N 1.843 122.226 120.400 -0.028 0.000 3.082 33 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 33 D C 0.573 176.860 176.300 -0.021 0.000 1.114 33 D CA 1.814 55.802 54.000 -0.021 0.000 0.886 33 D CB -1.190 39.600 40.800 -0.017 0.000 1.096 33 D HN 1.232 nan 8.370 nan 0.000 0.431 34 G N 0.791 109.576 108.800 -0.026 0.000 2.371 34 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.299 34 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.299 34 G C 0.160 175.047 174.900 -0.022 0.000 1.014 34 G CA 0.693 45.778 45.100 -0.025 0.000 1.097 34 G HN 0.448 nan 8.290 nan 0.000 0.512 35 K N -0.109 120.276 120.400 -0.026 0.000 2.724 35 K HA 0.267 4.587 4.320 -0.000 0.000 0.198 35 K C 1.385 177.968 176.600 -0.027 0.000 1.099 35 K CA -0.509 55.765 56.287 -0.021 0.000 1.025 35 K CB 0.993 33.482 32.500 -0.019 0.000 1.509 35 K HN 0.273 nan 8.250 nan 0.000 0.564 36 K N 1.423 121.806 120.400 -0.028 0.000 2.160 36 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 36 K C 1.483 178.068 176.600 -0.025 0.000 1.047 36 K CA 1.434 57.700 56.287 -0.035 0.000 0.930 36 K CB 0.091 32.575 32.500 -0.026 0.000 0.720 36 K HN 0.414 nan 8.250 nan 0.000 0.450 37 N N 0.359 119.055 118.700 -0.006 0.000 2.022 37 N HA -0.197 4.543 4.740 -0.000 0.000 0.195 37 N C 1.892 177.405 175.510 0.006 0.000 1.063 37 N CA 1.298 54.355 53.050 0.012 0.000 0.851 37 N CB -0.146 38.351 38.487 0.017 0.000 1.050 37 N HN 0.091 nan 8.380 nan 0.000 0.425 38 L N 1.647 122.870 121.223 -0.000 0.000 2.064 38 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 38 L C 2.142 179.003 176.870 -0.016 0.000 1.077 38 L CA 2.106 56.944 54.840 -0.003 0.000 0.766 38 L CB -1.271 40.783 42.059 -0.009 0.000 0.890 38 L HN 0.280 nan 8.230 nan 0.000 0.435 39 A N -0.190 122.608 122.820 -0.037 0.000 1.827 39 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 39 A C 2.512 180.053 177.584 -0.073 0.000 1.212 39 A CA 2.696 54.692 52.037 -0.068 0.000 0.624 39 A CB -1.635 17.307 19.000 -0.097 0.000 0.853 39 A HN 0.704 nan 8.150 nan 0.000 0.450 40 A N -0.339 122.422 122.820 -0.098 0.000 1.923 40 A HA -0.353 3.967 4.320 -0.000 0.000 0.222 40 A C 2.238 179.748 177.584 -0.123 0.000 1.258 40 A CA 2.931 54.863 52.037 -0.175 0.000 0.670 40 A CB -0.785 18.179 19.000 -0.060 0.000 0.834 40 A HN 0.666 nan 8.150 nan 0.000 0.470 41 R N -0.404 120.110 120.500 0.022 0.000 2.113 41 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 41 R C 2.087 178.424 176.300 0.062 0.000 1.129 41 R CA 2.163 58.316 56.100 0.089 0.000 0.915 41 R CB -0.609 29.729 30.300 0.063 0.000 0.837 41 R HN 0.537 nan 8.270 nan 0.000 0.430 42 I N 0.289 120.877 120.570 0.030 0.000 2.130 42 I HA -0.407 3.763 4.170 -0.000 0.000 0.241 42 I C 2.341 178.493 176.117 0.059 0.000 1.023 42 I CA 2.056 63.376 61.300 0.032 0.000 1.293 42 I CB -0.563 37.446 38.000 0.015 0.000 1.001 42 I HN 0.304 nan 8.210 nan 0.000 0.407 43 F N 1.205 121.079 119.950 -0.127 0.000 2.025 43 F HA -0.327 4.200 4.527 -0.000 0.000 0.297 43 F C 2.485 178.257 175.800 -0.046 0.000 1.132 43 F CA 1.757 59.674 58.000 -0.138 0.000 1.191 43 F CB -1.188 37.614 39.000 -0.331 0.000 0.963 43 F HN 0.051 nan 8.300 nan 0.000 0.481 44 Y N 0.469 120.677 120.300 -0.153 0.000 2.139 44 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 44 Y C 2.523 178.308 175.900 -0.191 0.000 1.179 44 Y CA 0.869 58.825 58.100 -0.240 0.000 1.161 44 Y CB -0.559 37.887 38.460 -0.023 0.000 0.970 44 Y HN 0.141 nan 8.280 nan 0.000 0.511 45 D N -0.083 120.351 120.400 0.057 0.000 2.178 45 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 45 D C 2.107 178.381 176.300 -0.042 0.000 0.980 45 D CA 1.213 55.220 54.000 0.011 0.000 0.842 45 D CB -0.317 40.493 40.800 0.017 0.000 0.948 45 D HN 0.390 nan 8.370 nan 0.000 0.472 46 A N 0.108 122.878 122.820 -0.083 0.000 2.066 46 A HA -0.084 4.236 4.320 -0.000 0.000 0.218 46 A C 2.364 179.854 177.584 -0.157 0.000 1.157 46 A CA 0.518 52.497 52.037 -0.097 0.000 0.670 46 A CB -0.494 18.480 19.000 -0.043 0.000 0.804 46 A HN 0.294 nan 8.150 nan 0.000 0.453 47 C N -0.543 118.600 119.300 -0.262 0.000 2.467 47 C HA 0.043 4.503 4.460 -0.000 0.000 0.279 47 C C 2.575 177.517 174.990 -0.080 0.000 1.347 47 C CA 0.891 59.764 59.018 -0.242 0.000 1.748 47 C CB -0.750 26.804 27.740 -0.310 0.000 1.977 47 C HN 0.603 nan 8.230 nan 0.000 0.501 48 K N 0.987 121.354 120.400 -0.055 0.000 2.116 48 K HA 0.090 4.410 4.320 -0.000 0.000 0.203 48 K C 1.523 178.115 176.600 -0.013 0.000 1.052 48 K CA 1.037 57.310 56.287 -0.023 0.000 0.952 48 K CB -0.171 32.318 32.500 -0.017 0.000 0.729 48 K HN 0.475 nan 8.250 nan 0.000 0.446 49 I N 1.251 121.809 120.570 -0.019 0.000 3.083 49 I HA -0.186 3.984 4.170 -0.000 0.000 0.273 49 I C 1.797 177.928 176.117 0.024 0.000 1.297 49 I CA 0.997 62.296 61.300 -0.001 0.000 1.452 49 I CB -0.192 37.793 38.000 -0.025 0.000 1.078 49 I HN 0.145 nan 8.210 nan 0.000 0.484 50 I N -0.556 120.022 120.570 0.013 0.000 3.265 50 I HA -0.097 4.073 4.170 -0.000 0.000 0.282 50 I C 2.399 178.534 176.117 0.030 0.000 1.207 50 I CA 0.231 61.551 61.300 0.033 0.000 1.449 50 I CB -0.201 37.815 38.000 0.026 0.000 1.121 50 I HN 0.175 nan 8.210 nan 0.000 0.442 51 Q N 1.267 121.079 119.800 0.019 0.000 2.084 51 Q HA -0.179 4.161 4.340 -0.000 0.000 0.202 51 Q C 1.771 177.782 176.000 0.018 0.000 0.978 51 Q CA 1.707 57.521 55.803 0.018 0.000 0.844 51 Q CB 0.032 28.774 28.738 0.008 0.000 0.898 51 Q HN 0.599 nan 8.270 nan 0.000 0.426 52 E N 0.304 120.515 120.200 0.019 0.000 2.013 52 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 52 E C 1.868 178.485 176.600 0.029 0.000 0.973 52 E CA 0.316 56.729 56.400 0.021 0.000 0.842 52 E CB -0.111 29.601 29.700 0.021 0.000 0.801 52 E HN 0.136 nan 8.360 nan 0.000 0.476 53 K N 0.481 120.906 120.400 0.042 0.000 2.374 53 K HA -0.102 4.218 4.320 -0.000 0.000 0.202 53 K C 0.534 177.158 176.600 0.039 0.000 1.044 53 K CA 0.951 57.268 56.287 0.049 0.000 0.933 53 K CB -0.178 32.374 32.500 0.086 0.000 0.745 53 K HN 0.166 nan 8.250 nan 0.000 0.474 54 T N -2.492 112.084 114.554 0.037 0.000 2.773 54 T HA 0.394 4.744 4.350 -0.000 0.000 0.278 54 T C 0.978 175.694 174.700 0.026 0.000 1.011 54 T CA -0.473 61.646 62.100 0.032 0.000 1.014 54 T CB 1.797 70.689 68.868 0.040 0.000 1.293 54 T HN 0.130 nan 8.240 nan 0.000 0.554 55 G N -0.433 108.382 108.800 0.025 0.000 2.765 55 G HA2 0.204 4.164 3.960 -0.000 0.000 0.218 55 G HA3 0.204 4.164 3.960 -0.000 0.000 0.218 55 G C -0.001 174.915 174.900 0.025 0.000 1.271 55 G CA -0.162 44.951 45.100 0.021 0.000 0.865 55 G HN 0.582 nan 8.290 nan 0.000 0.604 56 Q N 1.573 121.391 119.800 0.029 0.000 2.523 56 Q HA 0.280 4.620 4.340 -0.000 0.000 0.283 56 Q C -0.308 175.721 176.000 0.048 0.000 1.140 56 Q CA 0.289 56.114 55.803 0.037 0.000 0.981 56 Q CB 0.149 28.911 28.738 0.041 0.000 1.310 56 Q HN 0.503 nan 8.270 nan 0.000 0.483 57 E N 2.474 122.710 120.200 0.060 0.000 2.404 57 E HA 0.005 4.355 4.350 -0.000 0.000 0.261 57 E C -1.575 175.093 176.600 0.113 0.000 1.074 57 E CA -0.974 55.477 56.400 0.085 0.000 0.917 57 E CB -0.118 29.643 29.700 0.101 0.000 0.965 57 E HN 0.426 nan 8.360 nan 0.000 0.433 58 P HA -0.223 nan 4.420 nan 0.000 0.215 58 P C 1.428 178.812 177.300 0.141 0.000 1.157 58 P CA 0.890 64.047 63.100 0.094 0.000 0.868 58 P CB 0.179 31.891 31.700 0.020 0.000 0.788 59 L N 0.774 122.129 121.223 0.220 0.000 2.034 59 L HA -0.212 4.128 4.340 -0.000 0.000 0.217 59 L C 2.744 179.748 176.870 0.224 0.000 1.077 59 L CA 2.185 57.170 54.840 0.242 0.000 0.769 59 L CB -1.405 40.897 42.059 0.405 0.000 0.890 59 L HN -0.082 nan 8.230 nan 0.000 0.435 60 K N -1.093 119.405 120.400 0.165 0.000 1.991 60 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 60 K C 1.902 178.552 176.600 0.083 0.000 1.049 60 K CA 2.351 58.701 56.287 0.105 0.000 0.932 60 K CB -0.315 32.233 32.500 0.080 0.000 0.717 60 K HN 0.281 nan 8.250 nan 0.000 0.441 61 V N 1.441 121.411 119.914 0.093 0.000 2.255 61 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 61 V C 2.206 178.347 176.094 0.079 0.000 1.051 61 V CA 2.156 64.501 62.300 0.075 0.000 1.018 61 V CB -0.790 31.081 31.823 0.081 0.000 0.641 61 V HN 0.377 nan 8.190 nan 0.000 0.445 62 F N 1.632 121.554 119.950 -0.047 0.000 2.027 62 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 62 F C 2.484 178.221 175.800 -0.105 0.000 1.129 62 F CA 2.074 60.008 58.000 -0.110 0.000 1.195 62 F CB -0.629 38.304 39.000 -0.113 0.000 0.960 62 F HN -0.002 nan 8.300 nan 0.000 0.485 63 K N 0.147 120.419 120.400 -0.214 0.000 2.052 63 K HA -0.312 4.008 4.320 -0.000 0.000 0.215 63 K C 2.045 178.504 176.600 -0.236 0.000 1.053 63 K CA 2.108 58.221 56.287 -0.291 0.000 0.934 63 K CB -1.140 31.317 32.500 -0.072 0.000 0.717 63 K HN 0.428 nan 8.250 nan 0.000 0.450 64 Q N 0.601 120.331 119.800 -0.117 0.000 2.061 64 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 64 Q C 1.970 177.911 176.000 -0.098 0.000 0.984 64 Q CA 2.248 58.004 55.803 -0.079 0.000 0.846 64 Q CB -0.511 28.210 28.738 -0.028 0.000 0.902 64 Q HN 0.320 nan 8.270 nan 0.000 0.421 65 A N -0.481 122.273 122.820 -0.109 0.000 1.873 65 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 65 A C 2.315 179.822 177.584 -0.129 0.000 1.193 65 A CA 2.096 54.081 52.037 -0.087 0.000 0.629 65 A CB -1.194 17.769 19.000 -0.062 0.000 0.826 65 A HN 0.297 nan 8.150 nan 0.000 0.447 66 V N 0.014 119.757 119.914 -0.284 0.000 2.255 66 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 66 V C 2.570 178.577 176.094 -0.145 0.000 1.051 66 V CA 2.475 64.616 62.300 -0.266 0.000 1.018 66 V CB -0.890 30.649 31.823 -0.473 0.000 0.641 66 V HN 0.710 nan 8.190 nan 0.000 0.445 67 E N 0.665 120.776 120.200 -0.148 0.000 2.273 67 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 67 E C 1.845 178.421 176.600 -0.039 0.000 1.002 67 E CA 1.327 57.676 56.400 -0.085 0.000 0.828 67 E CB -0.292 29.361 29.700 -0.078 0.000 0.747 67 E HN 0.620 nan 8.360 nan 0.000 0.491 68 N N -1.007 117.676 118.700 -0.028 0.000 2.409 68 N HA -0.027 4.713 4.740 -0.000 0.000 0.174 68 N C 1.143 176.679 175.510 0.043 0.000 1.037 68 N CA 0.823 53.876 53.050 0.005 0.000 0.898 68 N CB 0.460 38.950 38.487 0.004 0.000 1.010 68 N HN 0.097 nan 8.380 nan 0.000 0.445 69 V N 1.232 121.184 119.914 0.064 0.000 3.623 69 V HA 0.033 4.153 4.120 -0.000 0.000 0.271 69 V C 0.642 176.860 176.094 0.207 0.000 1.248 69 V CA 0.465 62.864 62.300 0.165 0.000 1.156 69 V CB -0.431 31.517 31.823 0.208 0.000 0.870 69 V HN 0.096 nan 8.190 nan 0.000 0.453 70 K N 3.466 123.919 120.400 0.088 0.000 2.363 70 K HA 0.196 4.516 4.320 -0.000 0.000 0.289 70 K C -2.408 174.249 176.600 0.095 0.000 1.063 70 K CA -1.277 55.040 56.287 0.051 0.000 0.967 70 K CB 0.547 33.041 32.500 -0.009 0.000 0.987 70 K HN 0.221 nan 8.250 nan 0.000 0.473 71 P HA 0.077 nan 4.420 nan 0.000 0.282 71 P C -0.549 176.792 177.300 0.068 0.000 1.262 71 P CA -0.369 62.827 63.100 0.160 0.000 0.773 71 P CB 0.772 32.656 31.700 0.306 0.000 0.879 72 R N 2.586 123.113 120.500 0.045 0.000 2.388 72 R HA 0.390 4.730 4.340 -0.000 0.000 0.247 72 R C 0.338 176.645 176.300 0.012 0.000 0.931 72 R CA -0.137 55.974 56.100 0.019 0.000 1.082 72 R CB 0.074 30.381 30.300 0.011 0.000 1.135 72 R HN 0.348 nan 8.270 nan 0.000 0.525 73 M N 1.327 120.940 119.600 0.022 0.000 2.523 73 M HA 0.202 4.682 4.480 -0.000 0.000 0.287 73 M C -1.743 174.570 176.300 0.022 0.000 1.160 73 M CA -0.463 54.841 55.300 0.006 0.000 0.902 73 M CB 2.855 35.453 32.600 -0.003 0.000 1.752 73 M HN 0.311 nan 8.290 nan 0.000 0.504 74 E N 0.827 121.025 120.200 -0.003 0.000 2.390 74 E HA 0.644 4.994 4.350 -0.000 0.000 0.280 74 E C -1.927 174.652 176.600 -0.036 0.000 0.992 74 E CA -0.913 55.493 56.400 0.010 0.000 0.790 74 E CB 2.570 32.295 29.700 0.042 0.000 1.248 74 E HN 0.356 nan 8.360 nan 0.000 0.447 75 V N 1.668 121.570 119.914 -0.020 0.000 2.481 75 V HA 0.557 4.677 4.120 -0.000 0.000 0.286 75 V C -0.656 175.408 176.094 -0.051 0.000 1.042 75 V CA -0.380 61.897 62.300 -0.038 0.000 0.928 75 V CB 1.347 33.170 31.823 0.001 0.000 0.986 75 V HN 0.702 nan 8.190 nan 0.000 0.462 76 R N 4.003 124.429 120.500 -0.123 0.000 2.476 76 R HA 0.473 4.813 4.340 -0.000 0.000 0.305 76 R C -0.185 176.083 176.300 -0.054 0.000 0.965 76 R CA -0.257 55.768 56.100 -0.125 0.000 0.867 76 R CB 1.818 31.931 30.300 -0.311 0.000 1.176 76 R HN 0.821 nan 8.270 nan 0.000 0.447 77 S N 2.255 117.992 115.700 0.062 0.000 2.580 77 S HA 0.202 4.672 4.470 -0.000 0.000 0.266 77 S C -0.365 174.367 174.600 0.220 0.000 1.354 77 S CA 0.063 58.338 58.200 0.125 0.000 1.008 77 S CB 0.484 63.750 63.200 0.111 0.000 0.898 77 S HN 0.631 nan 8.310 nan 0.000 0.555 78 R N 1.641 122.261 120.500 0.200 0.000 2.604 78 R HA 0.279 4.619 4.340 -0.000 0.000 0.261 78 R C -1.627 174.690 176.300 0.028 0.000 1.080 78 R CA -0.761 55.468 56.100 0.215 0.000 0.917 78 R CB 0.762 31.292 30.300 0.383 0.000 1.252 78 R HN 0.548 nan 8.270 nan 0.000 0.456 79 R N 2.629 123.106 120.500 -0.038 0.000 2.254 79 R HA 0.478 4.818 4.340 -0.000 0.000 0.318 79 R C -1.215 174.953 176.300 -0.220 0.000 1.031 79 R CA -0.454 55.561 56.100 -0.142 0.000 0.905 79 R CB 1.545 31.785 30.300 -0.100 0.000 1.050 79 R HN 0.358 nan 8.270 nan 0.000 0.456 80 V N 1.573 121.272 119.914 -0.358 0.000 2.610 80 V HA 0.220 4.340 4.120 -0.000 0.000 0.298 80 V C 0.464 176.350 176.094 -0.347 0.000 1.067 80 V CA -1.157 60.924 62.300 -0.365 0.000 0.894 80 V CB 1.919 33.465 31.823 -0.461 0.000 1.015 80 V HN 0.968 nan 8.190 nan 0.000 0.432 81 G N 3.361 112.036 108.800 -0.209 0.000 2.148 81 G HA2 0.192 4.152 3.960 -0.000 0.000 0.242 81 G HA3 0.192 4.152 3.960 -0.000 0.000 0.242 81 G C 1.046 175.865 174.900 -0.134 0.000 0.515 81 G CA 1.453 46.470 45.100 -0.138 0.000 1.030 81 G HN 1.890 nan 8.290 nan 0.000 0.423 82 G N -0.144 108.569 108.800 -0.146 0.000 2.725 82 G HA2 0.532 4.492 3.960 -0.000 0.000 0.100 82 G HA3 0.532 4.492 3.960 -0.000 0.000 0.100 82 G C 0.264 175.100 174.900 -0.106 0.000 2.315 82 G CA 1.211 46.255 45.100 -0.093 0.000 1.153 82 G HN 2.026 nan 8.290 nan 0.000 0.325 83 A N -0.705 121.983 122.820 -0.220 0.000 3.005 83 A HA 0.769 5.089 4.320 -0.000 0.000 0.282 83 A C -1.395 176.038 177.584 -0.252 0.000 1.218 83 A CA -0.268 51.695 52.037 -0.124 0.000 0.703 83 A CB 0.339 19.391 19.000 0.086 0.000 1.387 83 A HN 0.466 nan 8.150 nan 0.000 0.592 84 N N 1.254 119.929 118.700 -0.042 0.000 2.501 84 N HA 0.337 5.077 4.740 -0.000 0.000 0.245 84 N C -1.781 173.860 175.510 0.217 0.000 0.974 84 N CA 0.259 53.312 53.050 0.006 0.000 0.941 84 N CB 0.638 39.156 38.487 0.051 0.000 1.122 84 N HN 0.535 nan 8.380 nan 0.000 0.507 85 Y N 1.254 121.532 120.300 -0.037 0.000 2.404 85 Y HA 0.121 4.671 4.550 -0.000 0.000 0.344 85 Y C 0.748 176.664 175.900 0.027 0.000 0.970 85 Y CA -1.181 56.838 58.100 -0.135 0.000 1.180 85 Y CB 1.002 39.253 38.460 -0.348 0.000 1.138 85 Y HN 0.142 nan 8.280 nan 0.000 0.510 86 Q N 3.656 123.615 119.800 0.265 0.000 2.257 86 Q HA 0.068 4.408 4.340 -0.000 0.000 0.273 86 Q C -0.391 175.747 176.000 0.231 0.000 1.153 86 Q CA 0.040 55.966 55.803 0.205 0.000 0.922 86 Q CB 0.679 29.517 28.738 0.167 0.000 1.242 86 Q HN 0.431 nan 8.270 nan 0.000 0.409 87 V N 6.604 126.591 119.914 0.122 0.000 2.383 87 V HA 0.273 4.393 4.120 -0.000 0.000 0.275 87 V C -1.869 174.186 176.094 -0.064 0.000 1.036 87 V CA -1.750 60.590 62.300 0.067 0.000 0.889 87 V CB 1.357 33.221 31.823 0.069 0.000 0.985 87 V HN 0.592 nan 8.190 nan 0.000 0.459 88 P HA 0.382 nan 4.420 nan 0.000 0.281 88 P C -0.955 176.285 177.300 -0.099 0.000 1.252 88 P CA -0.244 62.814 63.100 -0.069 0.000 0.778 88 P CB 1.095 32.766 31.700 -0.048 0.000 0.895 89 M N -0.112 119.412 119.600 -0.127 0.000 2.520 89 M HA 0.501 4.981 4.480 -0.000 0.000 0.280 89 M C -0.595 175.653 176.300 -0.087 0.000 1.232 89 M CA -1.023 54.200 55.300 -0.129 0.000 0.892 89 M CB 2.391 34.837 32.600 -0.256 0.000 1.728 89 M HN 0.069 nan 8.290 nan 0.000 0.475 90 E N 1.066 121.234 120.200 -0.052 0.000 2.436 90 E HA 0.286 4.636 4.350 -0.000 0.000 0.262 90 E C -0.934 175.645 176.600 -0.036 0.000 1.063 90 E CA -0.210 56.172 56.400 -0.030 0.000 0.944 90 E CB 1.229 30.922 29.700 -0.012 0.000 0.950 90 E HN 0.438 nan 8.360 nan 0.000 0.444 91 V N 2.753 122.654 119.914 -0.022 0.000 2.370 91 V HA 0.064 4.184 4.120 -0.000 0.000 0.283 91 V C 0.418 176.501 176.094 -0.020 0.000 1.023 91 V CA -0.582 61.704 62.300 -0.024 0.000 0.857 91 V CB 1.315 33.127 31.823 -0.018 0.000 0.985 91 V HN 0.820 nan 8.190 nan 0.000 0.443 92 S N 7.330 123.020 115.700 -0.016 0.000 2.563 92 S HA 0.124 4.594 4.470 -0.000 0.000 0.269 92 S C -0.948 173.639 174.600 -0.022 0.000 1.364 92 S CA -0.191 58.002 58.200 -0.011 0.000 1.010 92 S CB 0.465 63.664 63.200 -0.002 0.000 0.877 92 S HN 0.652 nan 8.310 nan 0.000 0.549 93 P HA -0.165 nan 4.420 nan 0.000 0.215 93 P C 1.607 178.885 177.300 -0.036 0.000 1.157 93 P CA 1.261 64.346 63.100 -0.025 0.000 0.863 93 P CB -0.046 31.644 31.700 -0.016 0.000 0.787 94 R N 0.874 121.356 120.500 -0.030 0.000 2.080 94 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 94 R C 2.642 178.907 176.300 -0.058 0.000 1.137 94 R CA 1.936 58.014 56.100 -0.036 0.000 0.943 94 R CB -1.341 28.945 30.300 -0.023 0.000 0.846 94 R HN -0.014 nan 8.270 nan 0.000 0.431 95 R N -0.184 120.280 120.500 -0.060 0.000 2.115 95 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 95 R C 2.324 178.540 176.300 -0.140 0.000 1.111 95 R CA 1.697 57.741 56.100 -0.092 0.000 0.976 95 R CB -0.193 30.066 30.300 -0.069 0.000 0.870 95 R HN 0.445 nan 8.270 nan 0.000 0.445 96 Q N 0.319 120.055 119.800 -0.106 0.000 2.112 96 Q HA -0.279 4.061 4.340 -0.000 0.000 0.206 96 Q C 2.112 178.022 176.000 -0.149 0.000 0.987 96 Q CA 2.256 57.989 55.803 -0.116 0.000 0.858 96 Q CB 0.027 28.726 28.738 -0.065 0.000 0.905 96 Q HN 0.447 nan 8.270 nan 0.000 0.420 97 Q N -0.771 118.956 119.800 -0.121 0.000 1.969 97 Q HA -0.143 4.197 4.340 -0.000 0.000 0.198 97 Q C 2.089 177.999 176.000 -0.150 0.000 0.978 97 Q CA 1.718 57.452 55.803 -0.116 0.000 0.830 97 Q CB -0.125 28.566 28.738 -0.078 0.000 0.896 97 Q HN 0.291 nan 8.270 nan 0.000 0.431 98 S N 1.453 117.065 115.700 -0.147 0.000 2.381 98 S HA -0.216 4.254 4.470 -0.000 0.000 0.230 98 S C 1.976 176.397 174.600 -0.298 0.000 1.052 98 S CA 1.689 59.789 58.200 -0.167 0.000 1.068 98 S CB -0.511 62.605 63.200 -0.140 0.000 0.918 98 S HN 0.380 nan 8.310 nan 0.000 0.448 99 L N 0.785 121.728 121.223 -0.467 0.000 2.083 99 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 99 L C 2.758 179.019 176.870 -1.016 0.000 1.083 99 L CA 1.108 55.353 54.840 -0.991 0.000 0.752 99 L CB -0.748 40.571 42.059 -1.233 0.000 0.899 99 L HN 0.358 nan 8.230 nan 0.000 0.433 100 A N 0.512 123.048 122.820 -0.473 0.000 1.835 100 A HA -0.169 4.151 4.320 -0.000 0.000 0.215 100 A C 2.189 179.772 177.584 -0.001 0.000 1.199 100 A CA 1.393 53.348 52.037 -0.136 0.000 0.615 100 A CB -0.826 18.126 19.000 -0.080 0.000 0.838 100 A HN 0.317 nan 8.150 nan 0.000 0.444 101 L N -0.936 120.292 121.223 0.007 0.000 2.013 101 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 101 L C 2.831 179.775 176.870 0.124 0.000 1.073 101 L CA 2.123 57.076 54.840 0.189 0.000 0.753 101 L CB -0.786 41.391 42.059 0.196 0.000 0.890 101 L HN 0.517 nan 8.230 nan 0.000 0.432 102 R N -0.110 120.372 120.500 -0.030 0.000 2.082 102 R HA -0.215 4.125 4.340 -0.000 0.000 0.234 102 R C 2.299 178.685 176.300 0.145 0.000 1.136 102 R CA 2.091 58.178 56.100 -0.021 0.000 0.935 102 R CB -0.318 29.905 30.300 -0.130 0.000 0.842 102 R HN 0.306 nan 8.270 nan 0.000 0.430 103 W N 1.108 122.435 121.300 0.045 0.000 2.331 103 W HA -0.164 4.496 4.660 -0.000 0.000 0.291 103 W C 2.031 178.594 176.519 0.073 0.000 1.214 103 W CA 0.663 58.035 57.345 0.045 0.000 1.228 103 W CB -0.897 28.585 29.460 0.036 0.000 1.135 103 W HN 0.231 nan 8.180 nan 0.000 0.537 104 L N -0.623 120.805 121.223 0.342 0.000 1.961 104 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 104 L C 2.355 179.376 176.870 0.251 0.000 1.072 104 L CA 1.343 56.376 54.840 0.322 0.000 0.749 104 L CB -1.452 40.895 42.059 0.480 0.000 0.889 104 L HN -0.256 nan 8.230 nan 0.000 0.432 105 V N -0.393 119.624 119.914 0.171 0.000 2.332 105 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 105 V C 2.467 178.601 176.094 0.067 0.000 1.055 105 V CA 1.763 64.085 62.300 0.037 0.000 1.038 105 V CB -0.708 31.043 31.823 -0.120 0.000 0.651 105 V HN 0.508 nan 8.190 nan 0.000 0.450 106 Q N -0.201 119.663 119.800 0.106 0.000 2.050 106 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 106 Q C 2.475 178.525 176.000 0.084 0.000 0.980 106 Q CA 1.835 57.697 55.803 0.099 0.000 0.840 106 Q CB -0.410 28.418 28.738 0.149 0.000 0.898 106 Q HN 0.681 nan 8.270 nan 0.000 0.424 107 A N 1.140 124.023 122.820 0.105 0.000 1.898 107 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 107 A C 2.330 179.962 177.584 0.081 0.000 1.181 107 A CA 1.497 53.580 52.037 0.076 0.000 0.620 107 A CB -0.853 18.197 19.000 0.083 0.000 0.819 107 A HN 0.394 nan 8.150 nan 0.000 0.442 108 A N 0.477 123.362 122.820 0.108 0.000 1.873 108 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 108 A C 1.786 179.412 177.584 0.071 0.000 1.193 108 A CA 1.804 53.905 52.037 0.107 0.000 0.629 108 A CB -0.715 18.369 19.000 0.141 0.000 0.826 108 A HN 0.547 nan 8.150 nan 0.000 0.447 109 N N -0.335 118.396 118.700 0.053 0.000 2.571 109 N HA -0.046 4.694 4.740 -0.000 0.000 0.189 109 N C 1.136 176.665 175.510 0.031 0.000 1.154 109 N CA 0.416 53.486 53.050 0.033 0.000 0.907 109 N CB 0.076 38.574 38.487 0.018 0.000 0.977 109 N HN 0.493 nan 8.380 nan 0.000 0.449 110 Q N 0.125 119.947 119.800 0.037 0.000 2.384 110 Q HA 0.144 4.484 4.340 -0.000 0.000 0.207 110 Q C 0.379 176.398 176.000 0.032 0.000 0.904 110 Q CA 0.056 55.877 55.803 0.029 0.000 0.933 110 Q CB 0.594 29.347 28.738 0.025 0.000 1.077 110 Q HN 0.329 nan 8.270 nan 0.000 0.522 111 R N 1.390 121.917 120.500 0.044 0.000 2.784 111 R HA -0.003 4.337 4.340 -0.000 0.000 0.266 111 R C -1.241 175.086 176.300 0.044 0.000 1.044 111 R CA -0.760 55.371 56.100 0.052 0.000 1.151 111 R CB 0.115 30.460 30.300 0.075 0.000 1.037 111 R HN 0.006 nan 8.270 nan 0.000 0.478 112 P HA -0.071 nan 4.420 nan 0.000 0.222 112 P C -0.650 176.676 177.300 0.044 0.000 1.157 112 P CA 0.704 63.828 63.100 0.040 0.000 0.816 112 P CB 0.129 31.851 31.700 0.037 0.000 0.813 113 E N 1.676 121.913 120.200 0.062 0.000 2.608 113 E HA -0.104 4.246 4.350 -0.000 0.000 0.259 113 E C 0.813 177.428 176.600 0.026 0.000 0.951 113 E CA 0.271 56.703 56.400 0.054 0.000 0.945 113 E CB 0.408 30.145 29.700 0.062 0.000 0.916 113 E HN 0.306 nan 8.360 nan 0.000 0.477 114 R N 2.275 122.786 120.500 0.019 0.000 2.235 114 R HA -0.005 4.335 4.340 -0.000 0.000 0.213 114 R C 0.420 176.721 176.300 0.002 0.000 1.059 114 R CA 0.571 56.678 56.100 0.011 0.000 0.997 114 R CB -0.160 30.147 30.300 0.011 0.000 0.884 114 R HN 0.335 nan 8.270 nan 0.000 0.462 115 R N 0.387 120.882 120.500 -0.008 0.000 2.294 115 R HA 0.339 4.679 4.340 -0.000 0.000 0.319 115 R C 0.872 177.160 176.300 -0.021 0.000 0.984 115 R CA -0.030 56.061 56.100 -0.015 0.000 0.861 115 R CB 1.459 31.745 30.300 -0.022 0.000 1.104 115 R HN -0.040 nan 8.270 nan 0.000 0.451 116 A N 3.257 126.070 122.820 -0.011 0.000 1.873 116 A HA -0.339 3.981 4.320 -0.000 0.000 0.219 116 A C 2.162 179.741 177.584 -0.009 0.000 1.269 116 A CA 2.551 54.584 52.037 -0.007 0.000 0.671 116 A CB -1.067 17.930 19.000 -0.005 0.000 0.842 116 A HN 0.855 nan 8.150 nan 0.000 0.460 117 A N -1.163 121.650 122.820 -0.013 0.000 1.948 117 A HA -0.035 4.285 4.320 -0.000 0.000 0.220 117 A C 2.241 179.783 177.584 -0.070 0.000 1.177 117 A CA 2.088 54.114 52.037 -0.018 0.000 0.636 117 A CB -1.057 17.932 19.000 -0.019 0.000 0.815 117 A HN 0.583 nan 8.150 nan 0.000 0.449 118 V N -0.105 119.739 119.914 -0.115 0.000 2.343 118 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 118 V C 2.621 178.532 176.094 -0.305 0.000 1.051 118 V CA 2.279 64.417 62.300 -0.271 0.000 1.036 118 V CB -0.839 30.852 31.823 -0.221 0.000 0.654 118 V HN 0.545 nan 8.190 nan 0.000 0.451 119 R N -0.578 119.858 120.500 -0.107 0.000 2.075 119 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 119 R C 2.198 178.530 176.300 0.054 0.000 1.126 119 R CA 1.446 57.541 56.100 -0.009 0.000 0.963 119 R CB -0.442 29.873 30.300 0.025 0.000 0.858 119 R HN 0.373 nan 8.270 nan 0.000 0.435 120 I N 0.907 121.518 120.570 0.070 0.000 2.179 120 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 120 I C 2.513 178.732 176.117 0.169 0.000 1.088 120 I CA 1.499 62.904 61.300 0.175 0.000 1.357 120 I CB -0.683 37.461 38.000 0.240 0.000 1.051 120 I HN 0.130 nan 8.210 nan 0.000 0.409 121 A N -0.422 122.443 122.820 0.074 0.000 1.865 121 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 121 A C 2.270 179.952 177.584 0.165 0.000 1.191 121 A CA 1.967 54.047 52.037 0.072 0.000 0.623 121 A CB -1.320 17.672 19.000 -0.014 0.000 0.826 121 A HN 0.569 nan 8.150 nan 0.000 0.444 122 H N -1.795 117.314 119.070 0.066 0.000 2.421 122 H HA -0.118 4.438 4.556 -0.000 0.000 0.298 122 H C 2.227 177.594 175.328 0.065 0.000 1.087 122 H CA 1.202 57.283 56.048 0.055 0.000 1.330 122 H CB 0.210 29.999 29.762 0.045 0.000 1.388 122 H HN 0.601 nan 8.280 nan 0.000 0.526 123 E N 1.175 121.502 120.200 0.211 0.000 2.046 123 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 123 E C 2.165 178.854 176.600 0.149 0.000 0.982 123 E CA 0.545 57.044 56.400 0.165 0.000 0.800 123 E CB -0.176 29.628 29.700 0.174 0.000 0.756 123 E HN 0.375 nan 8.360 nan 0.000 0.449 124 L N -0.158 121.165 121.223 0.166 0.000 2.012 124 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 124 L C 2.636 179.566 176.870 0.099 0.000 1.073 124 L CA 1.439 56.359 54.840 0.134 0.000 0.748 124 L CB -0.507 41.644 42.059 0.152 0.000 0.891 124 L HN 0.292 nan 8.230 nan 0.000 0.431 125 M N -0.329 119.337 119.600 0.110 0.000 2.126 125 M HA -0.255 4.225 4.480 -0.000 0.000 0.259 125 M C 1.942 178.276 176.300 0.058 0.000 1.073 125 M CA 1.902 57.251 55.300 0.082 0.000 1.103 125 M CB -0.655 32.002 32.600 0.095 0.000 1.284 125 M HN 0.131 nan 8.290 nan 0.000 0.420 126 D N 0.501 120.937 120.400 0.060 0.000 2.172 126 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 126 D C 1.862 178.185 176.300 0.039 0.000 0.999 126 D CA 1.762 55.786 54.000 0.039 0.000 0.856 126 D CB -0.274 40.551 40.800 0.042 0.000 0.934 126 D HN 0.416 nan 8.370 nan 0.000 0.453 127 A N 0.747 123.599 122.820 0.053 0.000 1.858 127 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 127 A C 2.319 179.918 177.584 0.024 0.000 1.190 127 A CA 2.324 54.387 52.037 0.044 0.000 0.617 127 A CB -0.964 18.071 19.000 0.058 0.000 0.827 127 A HN 0.237 nan 8.150 nan 0.000 0.443 128 A N -0.484 122.350 122.820 0.024 0.000 2.024 128 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 128 A C 1.877 179.468 177.584 0.012 0.000 1.164 128 A CA 1.697 53.741 52.037 0.012 0.000 0.643 128 A CB -0.380 18.632 19.000 0.021 0.000 0.806 128 A HN 0.534 nan 8.150 nan 0.000 0.451 129 E N -1.477 118.733 120.200 0.016 0.000 2.112 129 E HA 0.092 4.442 4.350 -0.000 0.000 0.190 129 E C 1.287 177.891 176.600 0.007 0.000 0.979 129 E CA 0.965 57.371 56.400 0.010 0.000 0.814 129 E CB -0.227 29.479 29.700 0.009 0.000 0.762 129 E HN 0.886 nan 8.360 nan 0.000 0.460 130 G N 1.746 110.552 108.800 0.009 0.000 2.155 130 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.135 130 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.135 130 G C -0.006 174.898 174.900 0.005 0.000 1.023 130 G CA 0.222 45.326 45.100 0.007 0.000 0.688 130 G HN 0.303 nan 8.290 nan 0.000 0.499 131 K N -1.014 119.392 120.400 0.010 0.000 2.469 131 K HA 0.894 5.214 4.320 -0.000 0.000 0.268 131 K C 0.287 176.896 176.600 0.015 0.000 1.027 131 K CA -0.697 55.594 56.287 0.006 0.000 0.893 131 K CB 1.979 34.480 32.500 0.002 0.000 1.460 131 K HN 1.806 nan 8.250 nan 0.000 0.449 132 G N -0.988 107.818 108.800 0.010 0.000 2.617 132 G HA2 0.065 4.025 3.960 -0.000 0.000 0.686 132 G HA3 0.065 4.025 3.960 -0.000 0.000 0.686 132 G C 0.574 175.478 174.900 0.007 0.000 1.214 132 G CA -0.307 44.804 45.100 0.020 0.000 0.796 132 G HN 0.955 nan 8.290 nan 0.000 0.654 133 G N 0.369 109.172 108.800 0.006 0.000 2.507 133 G HA2 0.123 4.083 3.960 -0.000 0.000 0.221 133 G HA3 0.123 4.083 3.960 -0.000 0.000 0.221 133 G C 2.094 176.970 174.900 -0.039 0.000 1.119 133 G CA 3.077 48.165 45.100 -0.021 0.000 0.751 133 G HN 2.105 nan 8.290 nan 0.000 0.574 134 A N 0.226 123.057 122.820 0.018 0.000 1.834 134 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 134 A C 2.601 180.187 177.584 0.005 0.000 1.203 134 A CA 2.180 54.250 52.037 0.055 0.000 0.621 134 A CB -1.045 18.037 19.000 0.136 0.000 0.841 134 A HN 0.363 nan 8.150 nan 0.000 0.446 135 V N 0.559 120.488 119.914 0.025 0.000 2.380 135 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 135 V C 2.616 178.679 176.094 -0.052 0.000 1.063 135 V CA 2.330 64.635 62.300 0.008 0.000 1.055 135 V CB -0.736 31.095 31.823 0.013 0.000 0.657 135 V HN 0.451 nan 8.190 nan 0.000 0.455 136 K N 0.534 120.891 120.400 -0.072 0.000 1.977 136 K HA -0.227 4.093 4.320 -0.000 0.000 0.218 136 K C 2.175 178.668 176.600 -0.178 0.000 1.051 136 K CA 1.939 58.166 56.287 -0.101 0.000 0.953 136 K CB -0.518 31.927 32.500 -0.091 0.000 0.727 136 K HN 0.467 nan 8.250 nan 0.000 0.445 137 K N 0.951 121.178 120.400 -0.288 0.000 2.052 137 K HA -0.229 4.091 4.320 -0.000 0.000 0.215 137 K C 2.097 178.375 176.600 -0.537 0.000 1.053 137 K CA 1.655 57.638 56.287 -0.507 0.000 0.934 137 K CB -0.272 31.702 32.500 -0.877 0.000 0.717 137 K HN 0.090 nan 8.250 nan 0.000 0.450 138 K N 1.901 122.022 120.400 -0.465 0.000 2.089 138 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 138 K C 1.645 178.200 176.600 -0.076 0.000 1.048 138 K CA 1.968 58.163 56.287 -0.152 0.000 0.926 138 K CB -0.099 32.463 32.500 0.103 0.000 0.714 138 K HN 0.334 nan 8.250 nan 0.000 0.448 139 E N 0.214 120.362 120.200 -0.087 0.000 2.072 139 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 139 E C 1.845 178.400 176.600 -0.075 0.000 0.982 139 E CA 1.339 57.705 56.400 -0.057 0.000 0.803 139 E CB -0.166 29.505 29.700 -0.050 0.000 0.755 139 E HN 0.406 nan 8.360 nan 0.000 0.453 140 D N 0.523 120.853 120.400 -0.117 0.000 2.158 140 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 140 D C 1.927 178.174 176.300 -0.090 0.000 0.995 140 D CA 0.926 54.860 54.000 -0.110 0.000 0.846 140 D CB -0.033 40.679 40.800 -0.146 0.000 0.941 140 D HN -0.022 nan 8.370 nan 0.000 0.456 141 V N 0.641 120.494 119.914 -0.100 0.000 2.270 141 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 141 V C 2.086 178.174 176.094 -0.011 0.000 1.043 141 V CA 1.669 63.949 62.300 -0.034 0.000 1.014 141 V CB -0.492 31.352 31.823 0.036 0.000 0.645 141 V HN 0.215 nan 8.190 nan 0.000 0.447 142 E N -0.192 120.005 120.200 -0.005 0.000 2.267 142 E HA -0.229 4.121 4.350 -0.000 0.000 0.197 142 E C 2.392 178.978 176.600 -0.022 0.000 0.998 142 E CA 0.975 57.372 56.400 -0.005 0.000 0.830 142 E CB -0.145 29.556 29.700 0.002 0.000 0.751 142 E HN 0.558 nan 8.360 nan 0.000 0.491 143 R N 0.007 120.488 120.500 -0.032 0.000 2.057 143 R HA -0.024 4.316 4.340 -0.000 0.000 0.229 143 R C 2.431 178.708 176.300 -0.038 0.000 1.136 143 R CA 1.071 57.149 56.100 -0.037 0.000 0.952 143 R CB -0.161 30.114 30.300 -0.042 0.000 0.848 143 R HN 0.133 nan 8.270 nan 0.000 0.430 144 M N 1.075 120.654 119.600 -0.034 0.000 2.082 144 M HA -0.077 4.403 4.480 -0.000 0.000 0.258 144 M C 1.298 177.579 176.300 -0.032 0.000 1.069 144 M CA 1.181 56.464 55.300 -0.028 0.000 1.102 144 M CB -0.901 31.690 32.600 -0.015 0.000 1.336 144 M HN 0.135 nan 8.290 nan 0.000 0.404 145 A N 0.007 122.810 122.820 -0.027 0.000 2.366 145 A HA 0.168 4.488 4.320 -0.000 0.000 0.250 145 A C 1.320 178.876 177.584 -0.046 0.000 1.099 145 A CA 0.452 52.468 52.037 -0.034 0.000 0.794 145 A CB 0.370 19.356 19.000 -0.024 0.000 1.056 145 A HN 0.607 nan 8.150 nan 0.000 0.499 146 E N -1.350 118.817 120.200 -0.055 0.000 4.807 146 E HA -0.335 4.015 4.350 -0.000 0.000 0.171 146 E C 1.257 177.806 176.600 -0.085 0.000 1.266 146 E CA 2.525 58.889 56.400 -0.061 0.000 2.327 146 E CB -1.832 27.841 29.700 -0.046 0.000 1.829 146 E HN 1.467 nan 8.360 nan 0.000 0.414 147 A N 0.601 123.372 122.820 -0.082 0.000 2.248 147 A HA -0.014 4.306 4.320 -0.000 0.000 0.210 147 A C 1.332 178.825 177.584 -0.152 0.000 1.174 147 A CA 1.212 53.190 52.037 -0.099 0.000 0.750 147 A CB -0.250 18.706 19.000 -0.075 0.000 0.780 147 A HN 0.333 nan 8.150 nan 0.000 0.478 148 N N -1.132 117.464 118.700 -0.172 0.000 2.305 148 N HA 0.070 4.810 4.740 -0.000 0.000 0.248 148 N C 1.080 176.407 175.510 -0.306 0.000 1.290 148 N CA -0.106 52.767 53.050 -0.295 0.000 0.873 148 N CB 0.230 38.625 38.487 -0.154 0.000 1.261 148 N HN 0.554 nan 8.380 nan 0.000 0.504 149 R N 1.196 121.573 120.500 -0.206 0.000 2.170 149 R HA -0.079 4.261 4.340 -0.000 0.000 0.242 149 R C 1.779 177.978 176.300 -0.170 0.000 1.145 149 R CA 1.469 57.483 56.100 -0.144 0.000 0.984 149 R CB 0.079 30.317 30.300 -0.103 0.000 0.869 149 R HN 0.140 nan 8.270 nan 0.000 0.455 150 A N 0.005 122.642 122.820 -0.305 0.000 1.986 150 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 150 A C 1.514 179.032 177.584 -0.110 0.000 1.171 150 A CA 1.292 53.158 52.037 -0.285 0.000 0.640 150 A CB -0.611 18.120 19.000 -0.447 0.000 0.811 150 A HN 0.612 nan 8.150 nan 0.000 0.451 151 Y N -1.425 118.772 120.300 -0.172 0.000 2.482 151 Y HA 0.266 4.816 4.550 -0.000 0.000 0.270 151 Y C 2.576 178.221 175.900 -0.424 0.000 1.152 151 Y CA -0.166 57.645 58.100 -0.482 0.000 1.292 151 Y CB -0.061 38.139 38.460 -0.432 0.000 1.070 151 Y HN 0.333 nan 8.280 nan 0.000 0.528 152 A N 1.054 123.870 122.820 -0.007 0.000 2.009 152 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 152 A C 1.654 179.293 177.584 0.090 0.000 1.175 152 A CA 2.116 54.169 52.037 0.026 0.000 0.651 152 A CB -1.154 17.860 19.000 0.023 0.000 0.815 152 A HN 0.675 nan 8.150 nan 0.000 0.459 153 H N -2.546 116.510 119.070 -0.023 0.000 2.689 153 H HA 0.079 4.635 4.556 -0.000 0.000 0.290 153 H C 0.572 176.128 175.328 0.379 0.000 1.089 153 H CA 0.512 56.632 56.048 0.120 0.000 1.194 153 H CB -1.029 28.799 29.762 0.110 0.000 1.289 153 H HN 0.772 nan 8.280 nan 0.000 0.616 154 Y N 0.398 120.664 120.300 -0.057 0.000 2.426 154 Y HA 0.106 4.656 4.550 -0.000 0.000 0.249 154 Y C 0.966 176.949 175.900 0.139 0.000 1.103 154 Y CA -1.038 57.053 58.100 -0.015 0.000 1.256 154 Y CB 0.609 39.068 38.460 -0.003 0.000 1.208 154 Y HN 0.018 nan 8.280 nan 0.000 0.519 155 R N 0.154 120.818 120.500 0.274 0.000 3.391 155 R HA -0.333 4.007 4.340 -0.000 0.000 0.621 155 R C -0.132 176.437 176.300 0.447 0.000 0.241 155 R CA 1.595 57.839 56.100 0.240 0.000 1.909 155 R CB -1.431 28.994 30.300 0.208 0.000 0.804 155 R HN 0.585 nan 8.270 nan 0.000 0.642 156 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 0.037 0.000 1.226 156 W CB 0.000 29.481 29.460 0.034 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535