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 3huy_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 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 3 R N 1.414 121.908 120.500 -0.009 0.000 3.782 3 R HA 0.414 4.754 4.340 0.000 0.000 0.291 3 R C 0.632 176.926 176.300 -0.009 0.000 1.539 3 R CA 0.206 56.301 56.100 -0.008 0.000 1.345 3 R CB -0.337 29.962 30.300 -0.001 0.000 1.408 3 R HN 0.782 nan 8.270 nan 0.000 0.654 4 R N -1.196 119.296 120.500 -0.013 0.000 4.762 4 R HA 0.154 4.494 4.340 0.000 0.000 0.049 4 R C -0.211 176.080 176.300 -0.015 0.000 0.758 4 R CA -0.611 55.482 56.100 -0.012 0.000 1.873 4 R CB 0.284 30.579 30.300 -0.009 0.000 1.352 4 R HN -0.046 nan 8.270 nan 0.000 0.427 5 R N 1.573 122.064 120.500 -0.015 0.000 2.720 5 R HA 0.340 4.680 4.340 0.000 0.000 0.272 5 R C 0.658 176.946 176.300 -0.020 0.000 0.991 5 R CA -0.412 55.678 56.100 -0.016 0.000 1.010 5 R CB 0.873 31.166 30.300 -0.012 0.000 1.141 5 R HN 0.064 nan 8.270 nan 0.000 0.494 6 R N 1.565 122.052 120.500 -0.021 0.000 2.357 6 R HA 0.095 4.435 4.340 0.000 0.000 0.202 6 R C -0.554 175.734 176.300 -0.021 0.000 1.047 6 R CA 0.931 57.016 56.100 -0.025 0.000 1.034 6 R CB -0.320 29.965 30.300 -0.026 0.000 0.875 6 R HN 0.748 nan 8.270 nan 0.000 0.473 7 A N 0.963 123.773 122.820 -0.016 0.000 2.434 7 A HA -0.216 4.104 4.320 0.000 0.000 0.685 7 A C -0.491 177.087 177.584 -0.012 0.000 0.145 7 A CA 0.797 52.826 52.037 -0.013 0.000 0.062 7 A CB -0.411 18.580 19.000 -0.014 0.000 3.970 7 A HN 0.602 nan 8.150 nan 0.000 0.548 8 E N 0.328 120.522 120.200 -0.009 0.000 2.292 8 E HA 0.550 4.900 4.350 0.000 0.000 0.258 8 E C -0.174 176.423 176.600 -0.005 0.000 1.115 8 E CA -0.830 55.566 56.400 -0.007 0.000 0.929 8 E CB 1.008 30.705 29.700 -0.005 0.000 1.161 8 E HN 0.609 nan 8.360 nan 0.000 0.453 9 V N 1.983 121.895 119.914 -0.003 0.000 2.432 9 V HA 0.087 4.207 4.120 0.000 0.000 0.275 9 V C 1.373 177.466 176.094 -0.000 0.000 1.043 9 V CA -0.075 62.224 62.300 -0.001 0.000 0.925 9 V CB 0.961 32.786 31.823 0.002 0.000 0.985 9 V HN 0.658 nan 8.190 nan 0.000 0.466 10 R N 3.091 123.590 120.500 -0.001 0.000 2.355 10 R HA -0.121 4.219 4.340 0.000 0.000 0.219 10 R C 0.805 177.105 176.300 0.001 0.000 1.107 10 R CA 0.558 56.657 56.100 -0.002 0.000 1.021 10 R CB -0.187 30.111 30.300 -0.004 0.000 0.852 10 R HN 0.846 nan 8.270 nan 0.000 0.475 11 Q N 0.429 120.232 119.800 0.004 0.000 3.141 11 Q HA -0.216 4.125 4.340 0.000 0.000 0.038 11 Q C -0.471 175.534 176.000 0.008 0.000 1.659 11 Q CA 0.865 56.673 55.803 0.008 0.000 0.282 11 Q CB -0.310 28.433 28.738 0.007 0.000 0.586 11 Q HN 0.381 nan 8.270 nan 0.000 0.323 12 L N 2.254 123.484 121.223 0.012 0.000 2.296 12 L HA 0.268 4.608 4.340 0.000 0.000 0.219 12 L C 1.009 177.885 176.870 0.010 0.000 1.196 12 L CA 0.901 55.748 54.840 0.011 0.000 2.661 12 L CB -0.273 41.796 42.059 0.016 0.000 2.461 12 L HN 0.906 nan 8.230 nan 0.000 1.064 13 Q N -1.489 118.318 119.800 0.012 0.000 3.012 13 Q HA 0.209 4.549 4.340 0.000 0.000 0.285 13 Q C -2.833 173.175 176.000 0.013 0.000 0.922 13 Q CA -1.056 54.754 55.803 0.011 0.000 0.813 13 Q CB 1.146 29.889 28.738 0.007 0.000 1.779 13 Q HN -0.011 nan 8.270 nan 0.000 0.500 14 P HA 0.023 nan 4.420 nan 0.000 0.270 14 P C -0.516 176.794 177.300 0.016 0.000 1.227 14 P CA 0.044 63.156 63.100 0.020 0.000 0.788 14 P CB 0.451 32.164 31.700 0.023 0.000 0.926 15 D N 0.269 120.684 120.400 0.025 0.000 1.794 15 D HA 0.064 4.704 4.640 0.000 0.000 0.292 15 D C 0.707 177.029 176.300 0.036 0.000 1.061 15 D CA 0.928 54.948 54.000 0.034 0.000 0.940 15 D CB -0.085 40.761 40.800 0.077 0.000 1.238 15 D HN 0.251 nan 8.370 nan 0.000 0.432 16 L N -1.287 119.963 121.223 0.044 0.000 4.496 16 L HA 0.091 4.431 4.340 0.000 0.000 0.451 16 L C 0.140 176.981 176.870 -0.048 0.000 1.083 16 L CA -0.142 54.695 54.840 -0.005 0.000 1.633 16 L CB 0.789 42.838 42.059 -0.017 0.000 1.550 16 L HN 0.156 nan 8.230 nan 0.000 0.593 17 V N -1.999 117.905 119.914 -0.017 0.000 3.110 17 V HA 0.084 4.204 4.120 0.000 0.000 0.233 17 V C 0.751 176.722 176.094 -0.204 0.000 1.550 17 V CA 0.394 62.610 62.300 -0.140 0.000 1.186 17 V CB 0.793 32.492 31.823 -0.207 0.000 1.052 17 V HN 0.247 nan 8.190 nan 0.000 0.452 18 Y N 0.786 121.098 120.300 0.019 0.000 2.453 18 Y HA 0.553 5.104 4.550 0.000 0.000 0.247 18 Y C 1.788 177.692 175.900 0.006 0.000 1.124 18 Y CA 0.055 58.171 58.100 0.027 0.000 1.243 18 Y CB 0.534 39.018 38.460 0.039 0.000 1.213 18 Y HN 0.260 nan 8.280 nan 0.000 0.523 19 G N 2.035 110.914 108.800 0.133 0.000 2.396 19 G HA2 -0.277 3.683 3.960 0.000 0.000 0.288 19 G HA3 -0.277 3.683 3.960 0.000 0.000 0.288 19 G C -0.530 174.412 174.900 0.069 0.000 0.926 19 G CA 0.939 46.081 45.100 0.070 0.000 1.211 19 G HN 0.318 nan 8.290 nan 0.000 0.496 20 D N -1.104 119.333 120.400 0.061 0.000 2.619 20 D HA 0.442 5.082 4.640 0.000 0.000 0.241 20 D C 1.731 178.045 176.300 0.023 0.000 1.087 20 D CA -0.006 54.023 54.000 0.047 0.000 0.851 20 D CB 2.115 42.952 40.800 0.063 0.000 1.474 20 D HN 0.279 nan 8.370 nan 0.000 0.478 21 V N 2.444 122.380 119.914 0.038 0.000 2.220 21 V HA -0.217 3.903 4.120 0.000 0.000 0.246 21 V C 2.546 178.672 176.094 0.053 0.000 1.049 21 V CA 1.375 63.698 62.300 0.037 0.000 1.003 21 V CB -1.175 30.674 31.823 0.043 0.000 0.634 21 V HN 0.601 nan 8.190 nan 0.000 0.444 22 L N 0.650 121.927 121.223 0.091 0.000 2.103 22 L HA -0.189 4.151 4.340 0.000 0.000 0.215 22 L C 2.395 179.375 176.870 0.183 0.000 1.080 22 L CA 2.494 57.434 54.840 0.168 0.000 0.764 22 L CB -0.609 41.587 42.059 0.229 0.000 0.890 22 L HN 0.260 nan 8.230 nan 0.000 0.435 23 V N -0.683 119.239 119.914 0.014 0.000 2.343 23 V HA -0.270 3.850 4.120 0.000 0.000 0.247 23 V C 2.597 178.563 176.094 -0.212 0.000 1.051 23 V CA 2.099 64.241 62.300 -0.263 0.000 1.036 23 V CB -1.686 29.840 31.823 -0.495 0.000 0.654 23 V HN 0.772 nan 8.190 nan 0.000 0.451 24 T N -1.230 113.263 114.554 -0.101 0.000 2.904 24 T HA 0.025 4.375 4.350 0.000 0.000 0.267 24 T C 1.950 176.650 174.700 -0.000 0.000 1.059 24 T CA 1.142 63.203 62.100 -0.065 0.000 1.137 24 T CB -0.307 68.541 68.868 -0.033 0.000 0.879 24 T HN 0.460 nan 8.240 nan 0.000 0.467 25 A N 1.942 124.795 122.820 0.055 0.000 1.841 25 A HA 0.028 4.348 4.320 0.000 0.000 0.216 25 A C 2.007 179.661 177.584 0.117 0.000 1.199 25 A CA 1.694 53.781 52.037 0.083 0.000 0.621 25 A CB -1.441 17.633 19.000 0.124 0.000 0.835 25 A HN 0.486 nan 8.150 nan 0.000 0.445 26 F N 0.939 120.950 119.950 0.101 0.000 2.085 26 F HA -0.269 4.258 4.527 0.000 0.000 0.299 26 F C 2.013 177.862 175.800 0.081 0.000 1.096 26 F CA 2.072 60.173 58.000 0.170 0.000 1.227 26 F CB -0.314 38.906 39.000 0.368 0.000 0.983 26 F HN 0.232 nan 8.300 nan 0.000 0.482 27 I N 0.437 120.995 120.570 -0.020 0.000 2.208 27 I HA -0.386 3.784 4.170 0.000 0.000 0.245 27 I C 2.221 178.232 176.117 -0.177 0.000 1.097 27 I CA 1.454 62.666 61.300 -0.146 0.000 1.363 27 I CB -0.827 37.128 38.000 -0.075 0.000 1.051 27 I HN 0.288 nan 8.210 nan 0.000 0.413 28 N N 1.444 120.079 118.700 -0.108 0.000 2.021 28 N HA -0.200 4.540 4.740 0.000 0.000 0.198 28 N C 1.455 176.886 175.510 -0.132 0.000 1.041 28 N CA 1.375 54.371 53.050 -0.089 0.000 0.862 28 N CB -0.398 38.058 38.487 -0.051 0.000 1.048 28 N HN 0.277 nan 8.380 nan 0.000 0.427 29 K N 1.024 121.322 120.400 -0.169 0.000 2.664 29 K HA 0.001 4.321 4.320 0.000 0.000 0.193 29 K C 1.139 177.576 176.600 -0.271 0.000 1.028 29 K CA 0.288 56.460 56.287 -0.191 0.000 1.005 29 K CB 0.042 32.441 32.500 -0.168 0.000 0.815 29 K HN 0.342 nan 8.250 nan 0.000 0.496 30 I N -1.104 119.292 120.570 -0.291 0.000 3.971 30 I HA 0.083 4.253 4.170 0.000 0.000 0.303 30 I C 1.108 177.145 176.117 -0.134 0.000 1.233 30 I CA 0.010 61.151 61.300 -0.264 0.000 1.346 30 I CB -0.591 37.211 38.000 -0.330 0.000 1.273 30 I HN 0.094 nan 8.210 nan 0.000 0.448 31 M N 3.787 123.321 119.600 -0.110 0.000 2.982 31 M HA 0.013 4.493 4.480 0.000 0.000 0.293 31 M C -0.192 176.077 176.300 -0.053 0.000 1.611 31 M CA 0.371 55.633 55.300 -0.063 0.000 1.576 31 M CB -0.429 32.141 32.600 -0.052 0.000 1.555 31 M HN 0.019 nan 8.290 nan 0.000 0.485 32 R N 4.481 124.955 120.500 -0.044 0.000 2.296 32 R HA 0.166 4.506 4.340 0.000 0.000 0.327 32 R C -0.384 175.902 176.300 -0.023 0.000 1.137 32 R CA -0.183 55.896 56.100 -0.035 0.000 1.020 32 R CB 0.354 30.635 30.300 -0.031 0.000 1.110 32 R HN 0.753 nan 8.270 nan 0.000 0.499 33 D N 1.067 121.454 120.400 -0.023 0.000 3.302 33 D HA -0.104 4.536 4.640 0.000 0.000 0.175 33 D C 0.664 176.955 176.300 -0.015 0.000 0.619 33 D CA 1.091 55.081 54.000 -0.016 0.000 0.807 33 D CB -0.825 39.969 40.800 -0.011 0.000 1.521 33 D HN 0.688 nan 8.370 nan 0.000 0.525 34 G N 1.375 110.164 108.800 -0.018 0.000 2.145 34 G HA2 -0.245 3.715 3.960 0.000 0.000 0.176 34 G HA3 -0.245 3.715 3.960 0.000 0.000 0.176 34 G C 0.066 174.960 174.900 -0.010 0.000 1.013 34 G CA 0.289 45.380 45.100 -0.016 0.000 0.689 34 G HN 0.259 nan 8.290 nan 0.000 0.506 35 K N 0.452 120.846 120.400 -0.009 0.000 3.000 35 K HA 0.346 4.666 4.320 0.000 0.000 0.239 35 K C 1.623 178.225 176.600 0.003 0.000 1.269 35 K CA -0.314 55.972 56.287 -0.001 0.000 1.220 35 K CB 0.573 33.073 32.500 -0.000 0.000 1.645 35 K HN 0.277 nan 8.250 nan 0.000 0.423 36 K N 1.143 121.544 120.400 0.002 0.000 2.066 36 K HA -0.340 3.979 4.320 0.000 0.000 0.221 36 K C 1.509 178.127 176.600 0.029 0.000 1.056 36 K CA 2.198 58.490 56.287 0.008 0.000 0.950 36 K CB -0.061 32.444 32.500 0.008 0.000 0.726 36 K HN 0.245 nan 8.250 nan 0.000 0.456 37 N N 0.264 118.985 118.700 0.035 0.000 2.069 37 N HA -0.218 4.522 4.740 0.000 0.000 0.196 37 N C 1.514 177.063 175.510 0.065 0.000 1.024 37 N CA 1.390 54.472 53.050 0.054 0.000 0.869 37 N CB -0.322 38.188 38.487 0.039 0.000 1.035 37 N HN 0.139 nan 8.380 nan 0.000 0.434 38 L N 0.515 121.764 121.223 0.043 0.000 1.990 38 L HA -0.138 4.202 4.340 0.000 0.000 0.213 38 L C 1.993 178.895 176.870 0.052 0.000 1.072 38 L CA 2.194 57.060 54.840 0.042 0.000 0.755 38 L CB -1.159 40.913 42.059 0.022 0.000 0.889 38 L HN 0.206 nan 8.230 nan 0.000 0.432 39 A N -0.777 122.064 122.820 0.035 0.000 1.930 39 A HA -0.046 4.274 4.320 0.000 0.000 0.217 39 A C 2.437 180.064 177.584 0.072 0.000 1.175 39 A CA 1.758 53.812 52.037 0.028 0.000 0.627 39 A CB -1.159 17.828 19.000 -0.022 0.000 0.815 39 A HN 0.630 nan 8.150 nan 0.000 0.443 40 A N 0.280 123.158 122.820 0.097 0.000 1.859 40 A HA -0.247 4.073 4.320 0.000 0.000 0.217 40 A C 2.251 180.011 177.584 0.294 0.000 1.198 40 A CA 1.816 53.967 52.037 0.189 0.000 0.629 40 A CB -0.621 18.531 19.000 0.253 0.000 0.830 40 A HN 0.565 nan 8.150 nan 0.000 0.446 41 R N -0.551 120.110 120.500 0.268 0.000 2.094 41 R HA -0.152 4.188 4.340 0.000 0.000 0.239 41 R C 2.082 178.502 176.300 0.200 0.000 1.137 41 R CA 1.784 58.044 56.100 0.267 0.000 0.943 41 R CB -0.774 29.618 30.300 0.154 0.000 0.850 41 R HN 0.630 nan 8.270 nan 0.000 0.433 42 I N 0.168 120.816 120.570 0.129 0.000 2.229 42 I HA -0.357 3.813 4.170 0.000 0.000 0.250 42 I C 2.292 178.462 176.117 0.088 0.000 1.096 42 I CA 1.560 62.916 61.300 0.092 0.000 1.358 42 I CB -0.402 37.645 38.000 0.078 0.000 1.047 42 I HN 0.126 nan 8.210 nan 0.000 0.422 43 F N 1.229 121.125 119.950 -0.090 0.000 2.053 43 F HA -0.191 4.336 4.527 0.000 0.000 0.292 43 F C 2.404 178.033 175.800 -0.285 0.000 1.125 43 F CA 1.345 59.193 58.000 -0.254 0.000 1.193 43 F CB -0.793 37.876 39.000 -0.552 0.000 0.996 43 F HN -0.080 nan 8.300 nan 0.000 0.470 44 Y N 0.386 120.944 120.300 0.430 0.000 2.333 44 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 44 Y C 1.976 177.948 175.900 0.121 0.000 1.144 44 Y CA 0.967 59.250 58.100 0.306 0.000 1.228 44 Y CB -0.692 37.937 38.460 0.281 0.000 0.985 44 Y HN 0.097 nan 8.280 nan 0.000 0.542 45 D N -0.312 120.204 120.400 0.193 0.000 2.317 45 D HA -0.026 4.614 4.640 0.000 0.000 0.211 45 D C 2.011 178.320 176.300 0.015 0.000 0.966 45 D CA 0.909 54.969 54.000 0.100 0.000 0.876 45 D CB -0.171 40.678 40.800 0.081 0.000 0.927 45 D HN 0.367 nan 8.370 nan 0.000 0.519 46 A N 0.187 122.967 122.820 -0.065 0.000 1.855 46 A HA -0.114 4.206 4.320 0.000 0.000 0.213 46 A C 2.304 179.810 177.584 -0.130 0.000 1.195 46 A CA 0.878 52.824 52.037 -0.152 0.000 0.610 46 A CB -0.833 17.982 19.000 -0.309 0.000 0.837 46 A HN 0.365 nan 8.150 nan 0.000 0.444 47 C N 0.025 119.232 119.300 -0.155 0.000 2.410 47 C HA -0.073 4.387 4.460 0.000 0.000 0.281 47 C C 2.593 177.598 174.990 0.026 0.000 1.318 47 C CA 1.045 60.030 59.018 -0.055 0.000 1.776 47 C CB -0.986 26.785 27.740 0.052 0.000 1.942 47 C HN 0.469 nan 8.230 nan 0.000 0.508 48 K N 1.380 121.806 120.400 0.043 0.000 2.063 48 K HA -0.053 4.267 4.320 0.000 0.000 0.208 48 K C 1.486 178.106 176.600 0.034 0.000 1.048 48 K CA 1.280 57.599 56.287 0.053 0.000 0.928 48 K CB -0.266 32.269 32.500 0.059 0.000 0.713 48 K HN 0.493 nan 8.250 nan 0.000 0.442 49 I N 0.616 121.194 120.570 0.014 0.000 3.810 49 I HA 0.000 4.170 4.170 0.000 0.000 0.322 49 I C 0.845 176.985 176.117 0.040 0.000 1.288 49 I CA 0.285 61.600 61.300 0.026 0.000 1.143 49 I CB -0.397 37.605 38.000 0.002 0.000 1.012 49 I HN -0.097 nan 8.210 nan 0.000 0.423 50 I N 0.730 121.313 120.570 0.020 0.000 3.974 50 I HA 0.157 4.327 4.170 0.000 0.000 0.334 50 I C 1.384 177.519 176.117 0.031 0.000 1.437 50 I CA 0.472 61.784 61.300 0.019 0.000 1.113 50 I CB -0.035 37.956 38.000 -0.015 0.000 1.063 50 I HN 0.232 nan 8.210 nan 0.000 0.400 51 Q N -0.398 119.424 119.800 0.037 0.000 2.506 51 Q HA 0.124 4.464 4.340 0.000 0.000 0.239 51 Q C 1.735 177.756 176.000 0.035 0.000 0.782 51 Q CA 0.214 56.040 55.803 0.039 0.000 0.972 51 Q CB 0.986 29.752 28.738 0.047 0.000 1.304 51 Q HN 0.260 nan 8.270 nan 0.000 0.534 52 E N 1.762 121.985 120.200 0.037 0.000 2.076 52 E HA -0.044 4.306 4.350 0.000 0.000 0.190 52 E C 1.020 177.643 176.600 0.038 0.000 0.979 52 E CA 0.970 57.391 56.400 0.036 0.000 0.807 52 E CB 0.433 30.155 29.700 0.037 0.000 0.761 52 E HN 0.164 nan 8.360 nan 0.000 0.454 53 K N -0.680 119.750 120.400 0.050 0.000 2.353 53 K HA 0.123 4.443 4.320 0.000 0.000 0.195 53 K C 0.337 176.957 176.600 0.032 0.000 1.031 53 K CA 0.100 56.418 56.287 0.053 0.000 1.079 53 K CB 1.158 33.723 32.500 0.108 0.000 0.857 53 K HN -0.117 nan 8.250 nan 0.000 0.535 54 T N -1.959 112.613 114.554 0.031 0.000 2.868 54 T HA 0.378 4.728 4.350 0.000 0.000 0.306 54 T C 0.414 175.127 174.700 0.021 0.000 1.224 54 T CA -0.541 61.571 62.100 0.020 0.000 1.012 54 T CB 1.879 70.758 68.868 0.019 0.000 1.221 54 T HN 0.119 nan 8.240 nan 0.000 0.499 55 G N 0.945 109.756 108.800 0.017 0.000 2.486 55 G HA2 0.107 4.067 3.960 0.000 0.000 0.210 55 G HA3 0.107 4.067 3.960 0.000 0.000 0.210 55 G C 0.541 175.456 174.900 0.025 0.000 1.168 55 G CA -0.020 45.092 45.100 0.020 0.000 0.820 55 G HN 0.765 nan 8.290 nan 0.000 0.544 56 Q N 1.605 121.418 119.800 0.022 0.000 2.469 56 Q HA -0.069 4.271 4.340 0.000 0.000 0.317 56 Q C -0.286 175.737 176.000 0.040 0.000 1.224 56 Q CA 0.593 56.413 55.803 0.027 0.000 1.014 56 Q CB -0.249 28.501 28.738 0.020 0.000 1.297 56 Q HN 0.700 nan 8.270 nan 0.000 0.456 57 E N 0.266 120.496 120.200 0.051 0.000 2.130 57 E HA 0.273 4.623 4.350 0.000 0.000 0.284 57 E C -2.320 174.331 176.600 0.085 0.000 1.018 57 E CA -2.008 54.438 56.400 0.077 0.000 0.817 57 E CB 1.004 30.756 29.700 0.086 0.000 1.078 57 E HN 0.186 nan 8.360 nan 0.000 0.396 58 P HA -0.305 nan 4.420 nan 0.000 0.205 58 P C 1.450 178.786 177.300 0.059 0.000 1.046 58 P CA 1.053 64.182 63.100 0.049 0.000 0.968 58 P CB 0.047 31.781 31.700 0.057 0.000 0.753 59 L N -1.013 120.250 121.223 0.068 0.000 2.103 59 L HA -0.316 4.024 4.340 0.000 0.000 0.215 59 L C 2.325 179.291 176.870 0.160 0.000 1.080 59 L CA 2.053 56.930 54.840 0.061 0.000 0.764 59 L CB -0.434 41.705 42.059 0.134 0.000 0.890 59 L HN -0.104 nan 8.230 nan 0.000 0.435 60 K N -0.453 120.028 120.400 0.136 0.000 2.001 60 K HA -0.113 4.207 4.320 0.000 0.000 0.208 60 K C 1.726 178.372 176.600 0.076 0.000 1.048 60 K CA 2.147 58.495 56.287 0.102 0.000 0.932 60 K CB -0.661 31.888 32.500 0.082 0.000 0.715 60 K HN 0.238 nan 8.250 nan 0.000 0.437 61 V N 1.312 121.265 119.914 0.065 0.000 2.380 61 V HA -0.223 3.897 4.120 0.000 0.000 0.251 61 V C 2.089 178.196 176.094 0.023 0.000 1.063 61 V CA 1.963 64.281 62.300 0.029 0.000 1.055 61 V CB -0.722 31.111 31.823 0.017 0.000 0.657 61 V HN 0.310 nan 8.190 nan 0.000 0.455 62 F N 1.862 121.749 119.950 -0.105 0.000 1.982 62 F HA -0.221 4.306 4.527 0.000 0.000 0.296 62 F C 2.564 178.313 175.800 -0.086 0.000 1.199 62 F CA 2.436 60.349 58.000 -0.145 0.000 1.174 62 F CB -0.724 38.181 39.000 -0.159 0.000 0.963 62 F HN 0.055 nan 8.300 nan 0.000 0.495 63 K N 0.761 121.134 120.400 -0.045 0.000 2.148 63 K HA -0.349 3.971 4.320 0.000 0.000 0.213 63 K C 2.029 178.521 176.600 -0.179 0.000 1.050 63 K CA 2.160 58.363 56.287 -0.139 0.000 0.932 63 K CB -1.023 31.500 32.500 0.038 0.000 0.717 63 K HN 0.499 nan 8.250 nan 0.000 0.462 64 Q N 0.125 119.857 119.800 -0.112 0.000 1.985 64 Q HA -0.098 4.242 4.340 0.000 0.000 0.207 64 Q C 1.996 177.913 176.000 -0.138 0.000 0.996 64 Q CA 2.858 58.605 55.803 -0.094 0.000 0.851 64 Q CB -1.087 27.617 28.738 -0.056 0.000 0.921 64 Q HN 0.394 nan 8.270 nan 0.000 0.418 65 A N -0.548 122.160 122.820 -0.187 0.000 2.076 65 A HA -0.103 4.217 4.320 0.000 0.000 0.220 65 A C 2.002 179.461 177.584 -0.208 0.000 1.160 65 A CA 1.546 53.471 52.037 -0.186 0.000 0.653 65 A CB -0.530 18.347 19.000 -0.204 0.000 0.801 65 A HN 0.284 nan 8.150 nan 0.000 0.455 66 V N -0.618 119.116 119.914 -0.299 0.000 3.592 66 V HA -0.012 4.108 4.120 0.000 0.000 0.272 66 V C 1.837 177.867 176.094 -0.107 0.000 1.228 66 V CA 1.778 63.937 62.300 -0.235 0.000 1.173 66 V CB -0.379 31.235 31.823 -0.349 0.000 0.873 66 V HN 0.593 nan 8.190 nan 0.000 0.476 67 E N -0.491 119.653 120.200 -0.093 0.000 2.399 67 E HA 0.117 4.467 4.350 0.000 0.000 0.206 67 E C 1.994 178.566 176.600 -0.048 0.000 0.812 67 E CA 0.148 56.517 56.400 -0.051 0.000 1.138 67 E CB 0.038 29.711 29.700 -0.045 0.000 1.140 67 E HN 0.325 nan 8.360 nan 0.000 0.536 68 N N -0.034 118.627 118.700 -0.064 0.000 2.142 68 N HA -0.104 4.636 4.740 0.000 0.000 0.186 68 N C 1.440 176.908 175.510 -0.070 0.000 1.023 68 N CA 1.527 54.540 53.050 -0.063 0.000 0.852 68 N CB 0.327 38.773 38.487 -0.067 0.000 0.998 68 N HN 0.038 nan 8.380 nan 0.000 0.424 69 V N 0.861 120.733 119.914 -0.069 0.000 3.174 69 V HA 0.012 4.132 4.120 0.000 0.000 0.254 69 V C 0.983 177.045 176.094 -0.053 0.000 1.120 69 V CA 0.162 62.413 62.300 -0.081 0.000 1.114 69 V CB -0.156 31.643 31.823 -0.041 0.000 0.756 69 V HN 0.164 nan 8.190 nan 0.000 0.467 70 K N 3.401 123.800 120.400 -0.001 0.000 2.405 70 K HA -0.029 4.291 4.320 0.000 0.000 0.273 70 K C -2.164 174.455 176.600 0.031 0.000 1.116 70 K CA -0.977 55.343 56.287 0.055 0.000 1.155 70 K CB 0.342 32.860 32.500 0.031 0.000 0.858 70 K HN 0.223 nan 8.250 nan 0.000 0.477 71 P HA -0.038 nan 4.420 nan 0.000 0.263 71 P C -0.237 177.098 177.300 0.058 0.000 1.247 71 P CA -0.049 63.075 63.100 0.041 0.000 0.876 71 P CB 1.201 33.005 31.700 0.174 0.000 0.928 72 R N 5.071 125.581 120.500 0.017 0.000 2.113 72 R HA -0.053 4.287 4.340 0.000 0.000 0.244 72 R C 0.755 177.079 176.300 0.040 0.000 1.142 72 R CA 1.691 57.804 56.100 0.023 0.000 0.953 72 R CB -0.350 29.952 30.300 0.004 0.000 0.860 72 R HN 0.548 nan 8.270 nan 0.000 0.438 73 M N 0.051 119.676 119.600 0.043 0.000 2.333 73 M HA 0.190 4.670 4.480 0.000 0.000 0.286 73 M C -1.731 174.609 176.300 0.067 0.000 1.113 73 M CA -0.584 54.751 55.300 0.057 0.000 0.959 73 M CB 1.751 34.379 32.600 0.047 0.000 1.776 73 M HN 0.301 nan 8.290 nan 0.000 0.492 74 E N 2.888 123.143 120.200 0.090 0.000 2.334 74 E HA 0.747 5.097 4.350 0.000 0.000 0.256 74 E C -1.297 175.359 176.600 0.093 0.000 0.958 74 E CA -0.992 55.469 56.400 0.101 0.000 0.821 74 E CB 2.135 31.922 29.700 0.145 0.000 1.269 74 E HN 0.508 nan 8.360 nan 0.000 0.413 75 V N -0.364 119.603 119.914 0.090 0.000 2.275 75 V HA 0.528 4.648 4.120 0.000 0.000 0.272 75 V C -0.420 175.720 176.094 0.075 0.000 1.028 75 V CA -0.962 61.386 62.300 0.079 0.000 0.810 75 V CB 0.260 32.121 31.823 0.062 0.000 1.043 75 V HN 0.564 nan 8.190 nan 0.000 0.453 76 R N 2.997 123.549 120.500 0.088 0.000 2.347 76 R HA 0.408 4.748 4.340 0.000 0.000 0.304 76 R C 1.031 177.352 176.300 0.035 0.000 1.072 76 R CA 0.181 56.331 56.100 0.084 0.000 0.980 76 R CB 1.162 31.546 30.300 0.139 0.000 0.986 76 R HN 0.886 nan 8.270 nan 0.000 0.448 77 S N 1.552 117.256 115.700 0.007 0.000 2.906 77 S HA 0.054 4.524 4.470 0.000 0.000 0.254 77 S C 0.285 174.817 174.600 -0.114 0.000 1.432 77 S CA 0.537 58.709 58.200 -0.046 0.000 0.997 77 S CB 0.403 63.578 63.200 -0.041 0.000 0.928 77 S HN 0.634 nan 8.310 nan 0.000 0.553 78 R N -0.362 120.042 120.500 -0.160 0.000 3.139 78 R HA 0.383 4.723 4.340 0.000 0.000 0.287 78 R C -2.179 173.976 176.300 -0.242 0.000 0.978 78 R CA -0.598 55.352 56.100 -0.249 0.000 0.837 78 R CB 0.297 30.420 30.300 -0.295 0.000 1.330 78 R HN 0.532 nan 8.270 nan 0.000 0.527 79 R N 2.873 123.205 120.500 -0.281 0.000 2.631 79 R HA 0.300 4.640 4.340 0.000 0.000 0.289 79 R C -0.870 175.246 176.300 -0.306 0.000 1.303 79 R CA -0.261 55.678 56.100 -0.268 0.000 0.989 79 R CB 1.351 31.536 30.300 -0.191 0.000 1.208 79 R HN 0.502 nan 8.270 nan 0.000 0.461 80 V N 1.987 121.631 119.914 -0.450 0.000 3.380 80 V HA 0.106 4.226 4.120 0.000 0.000 0.268 80 V C 1.215 177.141 176.094 -0.280 0.000 1.168 80 V CA 1.212 63.263 62.300 -0.416 0.000 1.156 80 V CB -0.420 30.904 31.823 -0.831 0.000 0.785 80 V HN 0.954 nan 8.190 nan 0.000 0.487 81 G N -0.471 108.180 108.800 -0.248 0.000 2.742 81 G HA2 0.218 4.178 3.960 0.000 0.000 0.257 81 G HA3 0.218 4.178 3.960 0.000 0.000 0.257 81 G C 0.460 175.274 174.900 -0.142 0.000 1.143 81 G CA 0.039 45.045 45.100 -0.156 0.000 1.064 81 G HN 1.098 nan 8.290 nan 0.000 0.529 82 G N -1.162 107.547 108.800 -0.151 0.000 4.373 82 G HA2 0.613 4.573 3.960 0.000 0.000 0.195 82 G HA3 0.613 4.573 3.960 0.000 0.000 0.195 82 G C 0.457 175.303 174.900 -0.090 0.000 1.377 82 G CA 1.579 46.621 45.100 -0.096 0.000 0.858 82 G HN 2.176 nan 8.290 nan 0.000 0.307 83 A N -0.103 122.618 122.820 -0.164 0.000 2.387 83 A HA 0.743 5.063 4.320 0.000 0.000 0.303 83 A C -0.482 176.982 177.584 -0.199 0.000 1.145 83 A CA -0.542 51.453 52.037 -0.070 0.000 0.801 83 A CB 0.898 20.029 19.000 0.219 0.000 1.342 83 A HN 0.198 nan 8.150 nan 0.000 0.440 84 N N 1.253 119.903 118.700 -0.083 0.000 2.920 84 N HA 0.134 4.874 4.740 0.000 0.000 0.310 84 N C -1.004 174.439 175.510 -0.112 0.000 1.384 84 N CA 0.157 53.129 53.050 -0.130 0.000 1.083 84 N CB -0.051 38.383 38.487 -0.088 0.000 1.389 84 N HN 0.648 nan 8.380 nan 0.000 0.521 85 Y N 1.109 121.126 120.300 -0.472 0.000 2.954 85 Y HA -0.147 4.403 4.550 0.000 0.000 0.351 85 Y C 1.206 176.800 175.900 -0.509 0.000 1.282 85 Y CA -0.165 57.475 58.100 -0.766 0.000 1.614 85 Y CB 0.285 37.999 38.460 -1.243 0.000 1.183 85 Y HN 0.038 nan 8.280 nan 0.000 0.566 86 Q N 4.005 123.676 119.800 -0.214 0.000 2.452 86 Q HA 0.139 4.479 4.340 0.000 0.000 0.230 86 Q C -0.437 175.535 176.000 -0.047 0.000 1.180 86 Q CA -0.279 55.468 55.803 -0.093 0.000 0.914 86 Q CB 0.800 29.521 28.738 -0.029 0.000 1.408 86 Q HN 0.447 nan 8.270 nan 0.000 0.520 87 V N 6.430 126.308 119.914 -0.061 0.000 2.521 87 V HA 0.112 4.232 4.120 0.000 0.000 0.286 87 V C -1.756 174.381 176.094 0.073 0.000 1.034 87 V CA -0.786 61.522 62.300 0.014 0.000 1.045 87 V CB 0.637 32.466 31.823 0.010 0.000 0.974 87 V HN 0.555 nan 8.190 nan 0.000 0.480 88 P HA 0.590 nan 4.420 nan 0.000 0.293 88 P C -1.076 176.291 177.300 0.113 0.000 1.291 88 P CA -0.553 62.606 63.100 0.099 0.000 0.867 88 P CB 1.930 33.684 31.700 0.090 0.000 1.074 89 M N -0.886 118.776 119.600 0.104 0.000 2.790 89 M HA 0.397 4.877 4.480 0.000 0.000 0.272 89 M C -1.058 175.293 176.300 0.086 0.000 1.168 89 M CA -0.816 54.546 55.300 0.104 0.000 0.829 89 M CB 1.592 34.269 32.600 0.128 0.000 1.675 89 M HN 0.122 nan 8.290 nan 0.000 0.505 90 E N 1.681 121.926 120.200 0.074 0.000 2.452 90 E HA 0.294 4.644 4.350 0.000 0.000 0.261 90 E C 0.071 176.709 176.600 0.063 0.000 0.987 90 E CA -0.081 56.355 56.400 0.061 0.000 0.926 90 E CB 1.092 30.822 29.700 0.050 0.000 0.934 90 E HN 0.414 nan 8.360 nan 0.000 0.452 91 V N 2.159 122.111 119.914 0.063 0.000 3.857 91 V HA 0.039 4.159 4.120 0.000 0.000 0.275 91 V C 0.644 176.768 176.094 0.050 0.000 0.992 91 V CA -0.160 62.180 62.300 0.067 0.000 0.998 91 V CB 1.085 32.956 31.823 0.079 0.000 1.234 91 V HN 0.675 nan 8.190 nan 0.000 0.438 92 S N 0.028 115.755 115.700 0.045 0.000 2.536 92 S HA 0.482 4.952 4.470 0.000 0.000 0.298 92 S C -1.658 172.961 174.600 0.032 0.000 1.083 92 S CA -1.486 56.733 58.200 0.031 0.000 0.995 92 S CB 1.906 65.119 63.200 0.022 0.000 1.058 92 S HN 0.543 nan 8.310 nan 0.000 0.488 93 P HA -0.170 nan 4.420 nan 0.000 0.216 93 P C 0.981 178.297 177.300 0.027 0.000 1.153 93 P CA 1.225 64.341 63.100 0.026 0.000 0.858 93 P CB 0.149 31.861 31.700 0.020 0.000 0.789 94 R N -0.116 120.397 120.500 0.021 0.000 2.104 94 R HA -0.040 4.300 4.340 0.000 0.000 0.219 94 R C 2.764 179.076 176.300 0.020 0.000 1.150 94 R CA 1.366 57.477 56.100 0.018 0.000 0.900 94 R CB -0.998 29.308 30.300 0.009 0.000 0.804 94 R HN -0.006 nan 8.270 nan 0.000 0.448 95 R N 1.166 121.675 120.500 0.015 0.000 2.178 95 R HA -0.320 4.020 4.340 0.000 0.000 0.257 95 R C 2.328 178.645 176.300 0.029 0.000 1.163 95 R CA 2.226 58.332 56.100 0.010 0.000 0.981 95 R CB -0.226 30.083 30.300 0.015 0.000 0.878 95 R HN 0.360 nan 8.270 nan 0.000 0.454 96 Q N 0.084 119.914 119.800 0.051 0.000 2.002 96 Q HA -0.291 4.049 4.340 0.000 0.000 0.204 96 Q C 2.225 178.277 176.000 0.088 0.000 0.988 96 Q CA 2.246 58.099 55.803 0.084 0.000 0.843 96 Q CB -0.138 28.642 28.738 0.070 0.000 0.908 96 Q HN 0.532 nan 8.270 nan 0.000 0.420 97 Q N -0.360 119.477 119.800 0.062 0.000 2.030 97 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 97 Q C 2.097 178.131 176.000 0.056 0.000 0.986 97 Q CA 2.118 57.959 55.803 0.064 0.000 0.843 97 Q CB -0.087 28.683 28.738 0.054 0.000 0.904 97 Q HN 0.392 nan 8.270 nan 0.000 0.420 98 S N 1.146 116.861 115.700 0.026 0.000 2.390 98 S HA -0.259 4.211 4.470 0.000 0.000 0.234 98 S C 1.896 176.462 174.600 -0.057 0.000 1.063 98 S CA 1.716 59.908 58.200 -0.012 0.000 1.108 98 S CB -0.650 62.530 63.200 -0.033 0.000 0.975 98 S HN 0.349 nan 8.310 nan 0.000 0.442 99 L N 1.264 122.439 121.223 -0.080 0.000 1.937 99 L HA -0.196 4.144 4.340 0.000 0.000 0.213 99 L C 2.840 179.706 176.870 -0.007 0.000 1.077 99 L CA 1.272 55.962 54.840 -0.251 0.000 0.758 99 L CB -1.104 40.833 42.059 -0.203 0.000 0.888 99 L HN 0.395 nan 8.230 nan 0.000 0.433 100 A N 0.282 123.271 122.820 0.280 0.000 1.861 100 A HA -0.353 3.967 4.320 0.000 0.000 0.248 100 A C 2.151 179.897 177.584 0.270 0.000 2.075 100 A CA 2.747 54.987 52.037 0.339 0.000 0.818 100 A CB -1.436 17.666 19.000 0.170 0.000 0.844 100 A HN 0.427 nan 8.150 nan 0.000 0.498 101 L N -1.684 119.649 121.223 0.183 0.000 1.951 101 L HA -0.318 4.022 4.340 0.000 0.000 0.222 101 L C 2.796 179.770 176.870 0.174 0.000 1.078 101 L CA 2.347 57.327 54.840 0.233 0.000 0.778 101 L CB -0.685 41.509 42.059 0.224 0.000 0.893 101 L HN 0.634 nan 8.230 nan 0.000 0.436 102 R N -0.648 119.872 120.500 0.032 0.000 2.191 102 R HA -0.282 4.058 4.340 0.000 0.000 0.248 102 R C 2.272 178.586 176.300 0.023 0.000 1.127 102 R CA 2.641 58.700 56.100 -0.067 0.000 0.943 102 R CB -0.485 29.665 30.300 -0.251 0.000 0.891 102 R HN 0.412 nan 8.270 nan 0.000 0.439 103 W N 0.582 121.906 121.300 0.040 0.000 2.317 103 W HA -0.239 4.421 4.660 0.000 0.000 0.318 103 W C 2.206 178.757 176.519 0.054 0.000 1.227 103 W CA 0.806 58.172 57.345 0.036 0.000 1.269 103 W CB -0.982 28.494 29.460 0.026 0.000 1.155 103 W HN 0.224 nan 8.180 nan 0.000 0.484 104 L N -0.050 121.374 121.223 0.334 0.000 1.978 104 L HA -0.277 4.063 4.340 0.000 0.000 0.218 104 L C 2.363 179.377 176.870 0.241 0.000 1.075 104 L CA 1.971 56.967 54.840 0.261 0.000 0.767 104 L CB -1.970 40.269 42.059 0.301 0.000 0.890 104 L HN -0.113 nan 8.230 nan 0.000 0.434 105 V N 0.155 120.202 119.914 0.221 0.000 2.223 105 V HA -0.408 3.712 4.120 0.000 0.000 0.253 105 V C 2.620 178.769 176.094 0.092 0.000 1.061 105 V CA 2.445 64.809 62.300 0.108 0.000 1.035 105 V CB -1.177 30.632 31.823 -0.023 0.000 0.653 105 V HN 0.543 nan 8.190 nan 0.000 0.454 106 Q N 0.572 120.425 119.800 0.088 0.000 2.002 106 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 106 Q C 2.439 178.496 176.000 0.095 0.000 0.988 106 Q CA 1.856 57.708 55.803 0.082 0.000 0.843 106 Q CB -0.700 28.095 28.738 0.094 0.000 0.908 106 Q HN 0.650 nan 8.270 nan 0.000 0.420 107 A N 1.550 124.445 122.820 0.126 0.000 1.940 107 A HA -0.279 4.041 4.320 0.000 0.000 0.221 107 A C 2.380 180.012 177.584 0.080 0.000 1.190 107 A CA 2.179 54.275 52.037 0.099 0.000 0.647 107 A CB -1.075 17.985 19.000 0.100 0.000 0.821 107 A HN 0.470 nan 8.150 nan 0.000 0.457 108 A N 0.076 122.951 122.820 0.091 0.000 1.873 108 A HA -0.150 4.170 4.320 0.000 0.000 0.215 108 A C 1.689 179.307 177.584 0.056 0.000 1.186 108 A CA 1.430 53.514 52.037 0.078 0.000 0.616 108 A CB -0.619 18.441 19.000 0.101 0.000 0.823 108 A HN 0.580 nan 8.150 nan 0.000 0.442 109 N N 0.141 118.873 118.700 0.054 0.000 2.635 109 N HA -0.106 4.634 4.740 0.000 0.000 0.191 109 N C 1.249 176.780 175.510 0.035 0.000 1.155 109 N CA 0.853 53.924 53.050 0.035 0.000 0.927 109 N CB -0.110 38.393 38.487 0.027 0.000 0.976 109 N HN 0.687 nan 8.380 nan 0.000 0.448 110 Q N -0.094 119.732 119.800 0.043 0.000 2.378 110 Q HA 0.145 4.485 4.340 0.000 0.000 0.229 110 Q C 0.142 176.163 176.000 0.035 0.000 0.882 110 Q CA -0.109 55.717 55.803 0.038 0.000 0.936 110 Q CB 0.717 29.482 28.738 0.045 0.000 1.092 110 Q HN 0.325 nan 8.270 nan 0.000 0.535 111 R N 2.201 122.725 120.500 0.040 0.000 2.738 111 R HA 0.041 4.381 4.340 0.000 0.000 0.268 111 R C -1.729 174.593 176.300 0.036 0.000 1.062 111 R CA -0.872 55.253 56.100 0.042 0.000 1.158 111 R CB -0.169 30.165 30.300 0.057 0.000 1.046 111 R HN -0.025 nan 8.270 nan 0.000 0.493 112 P HA -0.049 nan 4.420 nan 0.000 0.249 112 P C -0.793 176.527 177.300 0.034 0.000 1.241 112 P CA 0.519 63.638 63.100 0.032 0.000 0.781 112 P CB 0.239 31.957 31.700 0.029 0.000 1.088 113 E N 0.962 121.185 120.200 0.040 0.000 2.376 113 E HA 0.046 4.396 4.350 0.000 0.000 0.266 113 E C 1.153 177.760 176.600 0.011 0.000 1.009 113 E CA -0.169 56.249 56.400 0.030 0.000 0.902 113 E CB 0.820 30.528 29.700 0.013 0.000 0.972 113 E HN 0.204 nan 8.360 nan 0.000 0.439 114 R N 1.868 122.374 120.500 0.010 0.000 2.148 114 R HA -0.012 4.328 4.340 0.000 0.000 0.227 114 R C 0.943 177.242 176.300 -0.002 0.000 1.103 114 R CA 0.804 56.908 56.100 0.006 0.000 0.983 114 R CB -0.046 30.260 30.300 0.009 0.000 0.874 114 R HN 0.414 nan 8.270 nan 0.000 0.451 115 R N -0.618 119.875 120.500 -0.013 0.000 2.602 115 R HA 0.414 4.754 4.340 0.000 0.000 0.237 115 R C 1.079 177.365 176.300 -0.024 0.000 1.219 115 R CA -0.029 56.060 56.100 -0.018 0.000 1.121 115 R CB 0.511 30.797 30.300 -0.024 0.000 1.408 115 R HN -0.012 nan 8.270 nan 0.000 0.559 116 A N 0.450 123.259 122.820 -0.019 0.000 1.972 116 A HA 0.125 4.445 4.320 0.000 0.000 0.219 116 A C 2.081 179.649 177.584 -0.027 0.000 1.467 116 A CA 0.977 53.007 52.037 -0.012 0.000 0.631 116 A CB -1.260 17.742 19.000 0.004 0.000 1.143 116 A HN 0.728 nan 8.150 nan 0.000 0.502 117 A N 0.152 122.957 122.820 -0.025 0.000 1.915 117 A HA -0.176 4.144 4.320 0.000 0.000 0.220 117 A C 2.268 179.782 177.584 -0.116 0.000 1.198 117 A CA 3.298 55.307 52.037 -0.047 0.000 0.647 117 A CB -1.797 17.181 19.000 -0.037 0.000 0.825 117 A HN 1.111 nan 8.150 nan 0.000 0.456 118 V N -0.771 119.038 119.914 -0.175 0.000 2.220 118 V HA -0.423 3.697 4.120 0.000 0.000 0.250 118 V C 2.328 178.174 176.094 -0.414 0.000 1.053 118 V CA 2.473 64.533 62.300 -0.401 0.000 1.019 118 V CB -1.580 30.017 31.823 -0.376 0.000 0.646 118 V HN 0.633 nan 8.190 nan 0.000 0.455 119 R N 0.260 120.633 120.500 -0.212 0.000 2.140 119 R HA -0.188 4.152 4.340 0.000 0.000 0.250 119 R C 2.302 178.591 176.300 -0.019 0.000 1.150 119 R CA 2.095 58.153 56.100 -0.071 0.000 0.966 119 R CB -0.804 29.488 30.300 -0.013 0.000 0.869 119 R HN 0.492 nan 8.270 nan 0.000 0.445 120 I N 0.921 121.480 120.570 -0.017 0.000 2.163 120 I HA -0.177 3.993 4.170 0.000 0.000 0.240 120 I C 2.700 178.807 176.117 -0.016 0.000 1.081 120 I CA 1.337 62.663 61.300 0.043 0.000 1.353 120 I CB -1.795 36.259 38.000 0.091 0.000 1.054 120 I HN 0.148 nan 8.210 nan 0.000 0.407 121 A N 0.873 123.642 122.820 -0.086 0.000 1.859 121 A HA -0.276 4.044 4.320 0.000 0.000 0.218 121 A C 2.244 179.864 177.584 0.060 0.000 1.209 121 A CA 2.175 54.171 52.037 -0.069 0.000 0.639 121 A CB -1.669 17.270 19.000 -0.101 0.000 0.835 121 A HN 0.590 nan 8.150 nan 0.000 0.450 122 H N -1.750 117.308 119.070 -0.021 0.000 2.457 122 H HA -0.129 4.427 4.556 0.000 0.000 0.297 122 H C 2.175 177.495 175.328 -0.013 0.000 1.092 122 H CA 1.109 57.148 56.048 -0.015 0.000 1.309 122 H CB 0.161 29.919 29.762 -0.005 0.000 1.382 122 H HN 0.607 nan 8.280 nan 0.000 0.535 123 E N 1.291 121.559 120.200 0.114 0.000 2.072 123 E HA -0.078 4.272 4.350 0.000 0.000 0.190 123 E C 2.010 178.627 176.600 0.028 0.000 0.982 123 E CA 0.565 57.006 56.400 0.068 0.000 0.803 123 E CB -0.127 29.620 29.700 0.078 0.000 0.755 123 E HN 0.398 nan 8.360 nan 0.000 0.453 124 L N -0.281 120.944 121.223 0.005 0.000 2.275 124 L HA -0.091 4.249 4.340 0.000 0.000 0.215 124 L C 2.389 179.238 176.870 -0.034 0.000 1.119 124 L CA 0.850 55.663 54.840 -0.045 0.000 0.790 124 L CB -0.302 41.708 42.059 -0.081 0.000 0.919 124 L HN 0.215 nan 8.230 nan 0.000 0.443 125 M N -0.868 118.732 119.600 0.000 0.000 2.155 125 M HA -0.091 4.389 4.480 0.000 0.000 0.258 125 M C 1.789 178.080 176.300 -0.014 0.000 1.092 125 M CA 1.281 56.580 55.300 -0.002 0.000 1.153 125 M CB -0.390 32.221 32.600 0.019 0.000 1.316 125 M HN 0.013 nan 8.290 nan 0.000 0.431 126 D N 0.985 121.382 120.400 -0.005 0.000 2.190 126 D HA -0.141 4.499 4.640 0.000 0.000 0.200 126 D C 1.830 178.115 176.300 -0.024 0.000 0.992 126 D CA 1.700 55.690 54.000 -0.017 0.000 0.854 126 D CB -0.178 40.619 40.800 -0.006 0.000 0.936 126 D HN 0.371 nan 8.370 nan 0.000 0.462 127 A N 0.701 123.506 122.820 -0.025 0.000 1.843 127 A HA 0.181 4.501 4.320 0.000 0.000 0.213 127 A C 2.297 179.849 177.584 -0.053 0.000 1.202 127 A CA 1.728 53.740 52.037 -0.041 0.000 0.607 127 A CB -0.989 17.985 19.000 -0.043 0.000 0.847 127 A HN 0.191 nan 8.150 nan 0.000 0.445 128 A N -0.189 122.595 122.820 -0.060 0.000 1.948 128 A HA -0.246 4.074 4.320 0.000 0.000 0.220 128 A C 1.951 179.508 177.584 -0.045 0.000 1.177 128 A CA 2.165 54.165 52.037 -0.063 0.000 0.636 128 A CB -0.618 18.348 19.000 -0.057 0.000 0.815 128 A HN 0.708 nan 8.150 nan 0.000 0.449 129 E N -1.885 118.293 120.200 -0.036 0.000 1.996 129 E HA 0.091 4.441 4.350 0.000 0.000 0.197 129 E C 1.568 178.148 176.600 -0.033 0.000 1.002 129 E CA 1.685 58.066 56.400 -0.031 0.000 0.840 129 E CB -0.201 29.481 29.700 -0.029 0.000 0.786 129 E HN 0.498 nan 8.360 nan 0.000 0.469 130 G N -0.380 108.398 108.800 -0.035 0.000 4.178 130 G HA2 -0.118 3.842 3.960 0.000 0.000 0.188 130 G HA3 -0.118 3.842 3.960 0.000 0.000 0.188 130 G C 0.224 175.100 174.900 -0.040 0.000 0.968 130 G CA 0.157 45.234 45.100 -0.037 0.000 0.965 130 G HN 0.232 nan 8.290 nan 0.000 0.396 131 K N 1.805 122.184 120.400 -0.036 0.000 2.706 131 K HA 0.405 4.725 4.320 0.000 0.000 0.217 131 K C 0.946 177.525 176.600 -0.035 0.000 1.019 131 K CA 0.158 56.424 56.287 -0.035 0.000 1.181 131 K CB 0.035 32.516 32.500 -0.031 0.000 0.940 131 K HN 0.291 nan 8.250 nan 0.000 0.491 132 G N 0.685 109.461 108.800 -0.040 0.000 2.224 132 G HA2 0.039 3.999 3.960 0.000 0.000 0.239 132 G HA3 0.039 3.999 3.960 0.000 0.000 0.239 132 G C 0.989 175.866 174.900 -0.038 0.000 1.240 132 G CA -0.097 44.981 45.100 -0.036 0.000 0.896 132 G HN 0.371 nan 8.290 nan 0.000 0.496 133 G N 1.862 110.651 108.800 -0.019 0.000 2.450 133 G HA2 0.029 3.990 3.960 0.000 0.000 0.220 133 G HA3 0.029 3.990 3.960 0.000 0.000 0.220 133 G C 1.676 176.554 174.900 -0.038 0.000 1.130 133 G CA 1.470 46.560 45.100 -0.016 0.000 0.760 133 G HN 1.030 nan 8.290 nan 0.000 0.557 134 A N -0.290 122.506 122.820 -0.041 0.000 2.195 134 A HA 0.438 4.758 4.320 0.000 0.000 0.210 134 A C 2.237 179.708 177.584 -0.189 0.000 1.165 134 A CA 0.636 52.616 52.037 -0.094 0.000 0.806 134 A CB 0.147 19.153 19.000 0.009 0.000 0.847 134 A HN 0.174 nan 8.150 nan 0.000 0.482 135 V N 0.233 120.070 119.914 -0.129 0.000 2.759 135 V HA -0.167 3.953 4.120 0.000 0.000 0.256 135 V C 2.488 178.483 176.094 -0.166 0.000 1.080 135 V CA 1.734 63.949 62.300 -0.141 0.000 1.101 135 V CB -0.490 31.278 31.823 -0.092 0.000 0.698 135 V HN 0.413 nan 8.190 nan 0.000 0.477 136 K N 1.267 121.579 120.400 -0.148 0.000 1.984 136 K HA -0.087 4.233 4.320 0.000 0.000 0.209 136 K C 1.543 178.020 176.600 -0.205 0.000 1.046 136 K CA 1.253 57.459 56.287 -0.136 0.000 0.934 136 K CB -0.276 32.169 32.500 -0.092 0.000 0.717 136 K HN 0.375 nan 8.250 nan 0.000 0.438 137 K N 1.253 121.478 120.400 -0.293 0.000 3.120 137 K HA -0.058 4.262 4.320 0.000 0.000 0.275 137 K C 1.227 177.393 176.600 -0.723 0.000 0.914 137 K CA 0.238 56.255 56.287 -0.449 0.000 1.125 137 K CB 0.275 32.458 32.500 -0.528 0.000 1.053 137 K HN 0.027 nan 8.250 nan 0.000 0.450 138 K N 0.438 120.557 120.400 -0.468 0.000 2.770 138 K HA 0.014 4.334 4.320 0.000 0.000 0.195 138 K C 0.953 177.421 176.600 -0.221 0.000 1.515 138 K CA 0.396 56.431 56.287 -0.421 0.000 1.199 138 K CB 0.461 32.735 32.500 -0.377 0.000 1.681 138 K HN 0.032 nan 8.250 nan 0.000 0.586 139 E N 1.306 121.402 120.200 -0.173 0.000 2.085 139 E HA -0.186 4.164 4.350 0.000 0.000 0.194 139 E C 1.019 177.564 176.600 -0.092 0.000 0.994 139 E CA 1.981 58.316 56.400 -0.108 0.000 0.801 139 E CB 0.029 29.675 29.700 -0.090 0.000 0.743 139 E HN 0.299 nan 8.360 nan 0.000 0.453 140 D N 0.137 120.472 120.400 -0.108 0.000 2.084 140 D HA -0.122 4.518 4.640 0.000 0.000 0.196 140 D C 1.960 178.225 176.300 -0.059 0.000 0.985 140 D CA 0.833 54.788 54.000 -0.075 0.000 0.826 140 D CB -0.278 40.477 40.800 -0.075 0.000 0.978 140 D HN -0.010 nan 8.370 nan 0.000 0.456 141 V N 0.845 120.707 119.914 -0.086 0.000 2.828 141 V HA -0.206 3.914 4.120 0.000 0.000 0.260 141 V C 2.108 178.191 176.094 -0.018 0.000 1.101 141 V CA 1.403 63.683 62.300 -0.034 0.000 1.123 141 V CB -0.503 31.291 31.823 -0.047 0.000 0.704 141 V HN 0.057 nan 8.190 nan 0.000 0.493 142 E N 0.578 120.753 120.200 -0.042 0.000 2.016 142 E HA -0.098 4.252 4.350 0.000 0.000 0.190 142 E C 2.422 179.015 176.600 -0.012 0.000 0.985 142 E CA 1.073 57.458 56.400 -0.025 0.000 0.802 142 E CB -0.307 29.370 29.700 -0.039 0.000 0.762 142 E HN 0.493 nan 8.360 nan 0.000 0.448 143 R N -0.203 120.286 120.500 -0.019 0.000 2.119 143 R HA -0.194 4.146 4.340 0.000 0.000 0.246 143 R C 2.238 178.538 176.300 0.001 0.000 1.146 143 R CA 1.652 57.745 56.100 -0.011 0.000 0.962 143 R CB -0.405 29.885 30.300 -0.015 0.000 0.863 143 R HN 0.213 nan 8.270 nan 0.000 0.442 144 M N 0.820 120.424 119.600 0.006 0.000 2.352 144 M HA -0.165 4.315 4.480 0.000 0.000 0.260 144 M C 1.485 177.804 176.300 0.031 0.000 1.068 144 M CA 1.644 56.957 55.300 0.022 0.000 1.082 144 M CB -1.346 31.273 32.600 0.031 0.000 1.262 144 M HN 0.190 nan 8.290 nan 0.000 0.444 145 A N -0.696 122.145 122.820 0.034 0.000 2.267 145 A HA 0.278 4.598 4.320 0.000 0.000 0.271 145 A C 1.224 178.824 177.584 0.026 0.000 1.131 145 A CA 0.091 52.153 52.037 0.042 0.000 0.818 145 A CB 0.351 19.379 19.000 0.048 0.000 1.118 145 A HN 0.611 nan 8.150 nan 0.000 0.501 146 E N -2.411 117.804 120.200 0.024 0.000 4.908 146 E HA -0.360 3.990 4.350 0.000 0.000 0.164 146 E C 1.568 178.165 176.600 -0.005 0.000 1.196 146 E CA 2.165 58.569 56.400 0.008 0.000 2.347 146 E CB -1.905 27.797 29.700 0.004 0.000 1.786 146 E HN 1.149 nan 8.360 nan 0.000 0.456 147 A N 0.543 123.362 122.820 -0.001 0.000 2.067 147 A HA -0.071 4.249 4.320 0.000 0.000 0.219 147 A C 1.315 178.888 177.584 -0.018 0.000 1.158 147 A CA 1.635 53.666 52.037 -0.010 0.000 0.661 147 A CB -0.388 18.611 19.000 -0.001 0.000 0.801 147 A HN 0.454 nan 8.150 nan 0.000 0.452 148 N N -1.378 117.325 118.700 0.005 0.000 2.416 148 N HA 0.142 4.882 4.740 0.000 0.000 0.267 148 N C 0.669 176.179 175.510 0.000 0.000 1.294 148 N CA -0.251 52.807 53.050 0.014 0.000 0.891 148 N CB 0.406 38.978 38.487 0.142 0.000 1.238 148 N HN 0.289 nan 8.380 nan 0.000 0.508 149 R N 1.077 121.566 120.500 -0.017 0.000 2.386 149 R HA 0.105 4.445 4.340 0.000 0.000 0.216 149 R C 0.968 177.258 176.300 -0.017 0.000 1.119 149 R CA 0.172 56.276 56.100 0.006 0.000 1.158 149 R CB -0.009 30.293 30.300 0.004 0.000 1.057 149 R HN 0.281 nan 8.270 nan 0.000 0.489 150 A N -0.671 122.084 122.820 -0.109 0.000 1.963 150 A HA 0.034 4.354 4.320 0.000 0.000 0.207 150 A C 0.991 178.559 177.584 -0.027 0.000 1.243 150 A CA 0.099 52.031 52.037 -0.174 0.000 0.728 150 A CB -0.108 18.631 19.000 -0.436 0.000 0.895 150 A HN 0.462 nan 8.150 nan 0.000 0.467 151 Y N 0.675 121.017 120.300 0.071 0.000 2.488 151 Y HA 0.199 4.749 4.550 0.000 0.000 0.319 151 Y C 2.322 178.310 175.900 0.147 0.000 1.212 151 Y CA -0.078 58.034 58.100 0.020 0.000 1.273 151 Y CB -0.376 37.916 38.460 -0.280 0.000 1.074 151 Y HN 0.384 nan 8.280 nan 0.000 0.503 152 A N 0.644 123.671 122.820 0.344 0.000 1.958 152 A HA -0.278 4.042 4.320 0.000 0.000 0.221 152 A C 1.783 179.577 177.584 0.351 0.000 1.178 152 A CA 2.040 54.256 52.037 0.299 0.000 0.642 152 A CB -0.912 18.223 19.000 0.225 0.000 0.816 152 A HN 0.687 nan 8.150 nan 0.000 0.453 153 H N -2.898 116.353 119.070 0.302 0.000 2.574 153 H HA 0.090 4.646 4.556 0.000 0.000 0.277 153 H C 0.359 175.799 175.328 0.187 0.000 1.058 153 H CA 0.590 56.757 56.048 0.199 0.000 1.171 153 H CB -0.922 28.890 29.762 0.083 0.000 1.304 153 H HN 0.717 nan 8.280 nan 0.000 0.620 154 Y N 0.378 120.637 120.300 -0.069 0.000 2.500 154 Y HA 0.284 4.834 4.550 0.000 0.000 0.246 154 Y C 1.783 177.716 175.900 0.056 0.000 1.146 154 Y CA -0.590 57.477 58.100 -0.056 0.000 1.230 154 Y CB 0.548 38.930 38.460 -0.130 0.000 1.214 154 Y HN 0.056 nan 8.280 nan 0.000 0.526 155 R N 1.051 121.727 120.500 0.294 0.000 2.417 155 R HA -0.180 4.160 4.340 0.000 0.000 0.220 155 R C 0.276 176.928 176.300 0.587 0.000 1.128 155 R CA 0.807 57.118 56.100 0.351 0.000 1.048 155 R CB -0.629 29.822 30.300 0.252 0.000 0.835 155 R HN 0.428 nan 8.270 nan 0.000 0.483 156 W N 0.000 121.343 121.300 0.072 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.372 57.345 0.045 0.000 1.226 156 W CB 0.000 29.484 29.460 0.039 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535