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 1ibl_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 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 R N -0.212 120.292 120.500 0.007 0.000 2.156 3 R HA 0.156 4.496 4.340 -0.000 0.000 0.207 3 R C 2.007 178.312 176.300 0.008 0.000 1.040 3 R CA 0.906 57.011 56.100 0.009 0.000 1.013 3 R CB 0.077 30.382 30.300 0.008 0.000 0.931 3 R HN 0.641 nan 8.270 nan 0.000 0.465 4 R N -0.178 120.325 120.500 0.005 0.000 2.052 4 R HA 0.066 4.406 4.340 -0.000 0.000 0.224 4 R C 0.768 177.071 176.300 0.005 0.000 1.165 4 R CA 1.050 57.153 56.100 0.005 0.000 0.939 4 R CB 0.084 30.386 30.300 0.003 0.000 0.834 4 R HN 0.028 nan 8.270 nan 0.000 0.435 5 R N 0.202 120.704 120.500 0.004 0.000 2.810 5 R HA 0.317 4.657 4.340 -0.000 0.000 0.245 5 R C 0.008 176.310 176.300 0.004 0.000 1.168 5 R CA -0.810 55.292 56.100 0.004 0.000 1.096 5 R CB 0.752 31.053 30.300 0.002 0.000 1.259 5 R HN -0.014 nan 8.270 nan 0.000 0.518 6 R N 1.261 121.763 120.500 0.003 0.000 3.171 6 R HA 0.207 4.547 4.340 -0.000 0.000 0.241 6 R C -0.725 175.575 176.300 -0.002 0.000 1.421 6 R CA -0.110 55.991 56.100 0.002 0.000 1.444 6 R CB 0.074 30.376 30.300 0.003 0.000 1.247 6 R HN 0.752 nan 8.270 nan 0.000 0.636 7 A N 3.317 126.135 122.820 -0.003 0.000 2.602 7 A HA -0.181 4.139 4.320 -0.000 0.000 0.256 7 A C -0.122 177.458 177.584 -0.008 0.000 0.956 7 A CA 0.555 52.589 52.037 -0.006 0.000 0.878 7 A CB -0.050 18.946 19.000 -0.008 0.000 0.834 7 A HN 0.757 nan 8.150 nan 0.000 0.473 8 E N 1.948 122.144 120.200 -0.007 0.000 2.283 8 E HA 0.446 4.796 4.350 -0.000 0.000 0.278 8 E C -0.400 176.194 176.600 -0.011 0.000 1.027 8 E CA -0.944 55.451 56.400 -0.008 0.000 0.843 8 E CB 0.508 30.205 29.700 -0.006 0.000 1.062 8 E HN 0.297 nan 8.360 nan 0.000 0.401 9 V N 4.121 124.028 119.914 -0.012 0.000 2.416 9 V HA -0.048 4.072 4.120 -0.000 0.000 0.267 9 V C 1.082 177.168 176.094 -0.013 0.000 1.007 9 V CA 0.160 62.451 62.300 -0.016 0.000 1.102 9 V CB -0.919 30.894 31.823 -0.017 0.000 1.035 9 V HN 0.596 nan 8.190 nan 0.000 0.473 10 R N 3.718 124.209 120.500 -0.014 0.000 2.583 10 R HA 0.018 4.358 4.340 -0.000 0.000 0.274 10 R C 0.047 176.341 176.300 -0.010 0.000 0.998 10 R CA -0.034 56.059 56.100 -0.011 0.000 1.081 10 R CB 0.306 30.598 30.300 -0.013 0.000 0.940 10 R HN 0.641 nan 8.270 nan 0.000 0.413 11 Q N 2.466 122.262 119.800 -0.007 0.000 2.230 11 Q HA 0.375 4.715 4.340 -0.000 0.000 0.253 11 Q C -1.066 174.933 176.000 -0.002 0.000 0.919 11 Q CA -0.406 55.395 55.803 -0.004 0.000 0.908 11 Q CB 1.501 30.238 28.738 -0.000 0.000 1.245 11 Q HN 0.368 nan 8.270 nan 0.000 0.437 12 L N 1.712 122.934 121.223 -0.001 0.000 2.313 12 L HA 0.421 4.761 4.340 -0.000 0.000 0.268 12 L C -0.067 176.808 176.870 0.009 0.000 1.010 12 L CA -0.653 54.187 54.840 0.001 0.000 0.814 12 L CB 1.385 43.441 42.059 -0.005 0.000 1.304 12 L HN 0.529 nan 8.230 nan 0.000 0.441 13 Q N 2.499 122.306 119.800 0.012 0.000 2.394 13 Q HA 0.282 4.622 4.340 -0.000 0.000 0.248 13 Q C -2.120 173.899 176.000 0.032 0.000 0.992 13 Q CA -1.506 54.309 55.803 0.021 0.000 0.888 13 Q CB 0.317 29.069 28.738 0.023 0.000 1.257 13 Q HN 0.352 nan 8.270 nan 0.000 0.462 14 P HA -0.062 nan 4.420 nan 0.000 0.270 14 P C -0.385 176.962 177.300 0.079 0.000 1.223 14 P CA -0.262 62.872 63.100 0.058 0.000 0.785 14 P CB 0.543 32.276 31.700 0.055 0.000 0.923 15 D N 1.178 121.644 120.400 0.111 0.000 2.425 15 D HA -0.023 4.617 4.640 -0.000 0.000 0.247 15 D C 1.275 177.682 176.300 0.179 0.000 1.147 15 D CA -0.183 53.916 54.000 0.166 0.000 0.879 15 D CB 0.381 41.323 40.800 0.236 0.000 1.179 15 D HN 0.046 nan 8.370 nan 0.000 0.456 16 L N 3.717 125.053 121.223 0.189 0.000 2.450 16 L HA -0.066 4.274 4.340 -0.000 0.000 0.224 16 L C 1.610 178.546 176.870 0.110 0.000 1.149 16 L CA 0.570 55.487 54.840 0.128 0.000 0.816 16 L CB -1.053 41.074 42.059 0.113 0.000 0.932 16 L HN 0.396 nan 8.230 nan 0.000 0.449 17 V N -3.098 116.950 119.914 0.223 0.000 3.058 17 V HA -0.001 4.119 4.120 -0.000 0.000 0.233 17 V C 1.545 177.750 176.094 0.184 0.000 1.255 17 V CA 0.304 62.708 62.300 0.173 0.000 1.267 17 V CB -0.003 31.944 31.823 0.205 0.000 1.049 17 V HN 0.120 nan 8.190 nan 0.000 0.486 18 Y N 0.799 121.194 120.300 0.159 0.000 2.442 18 Y HA 0.532 5.082 4.550 -0.000 0.000 0.250 18 Y C 2.043 178.003 175.900 0.099 0.000 1.113 18 Y CA 0.283 58.461 58.100 0.130 0.000 1.273 18 Y CB 0.435 38.998 38.460 0.172 0.000 1.138 18 Y HN 0.291 nan 8.280 nan 0.000 0.522 19 G N -0.000 108.949 108.800 0.249 0.000 2.347 19 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.247 19 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.247 19 G C 0.372 175.356 174.900 0.139 0.000 1.037 19 G CA 0.383 45.574 45.100 0.153 0.000 0.622 19 G HN 0.417 nan 8.290 nan 0.000 0.521 20 D N 0.886 121.391 120.400 0.176 0.000 2.423 20 D HA 0.269 4.909 4.640 -0.000 0.000 0.238 20 D C 2.066 178.421 176.300 0.091 0.000 1.142 20 D CA 0.566 54.645 54.000 0.131 0.000 0.884 20 D CB 1.579 42.476 40.800 0.160 0.000 1.199 20 D HN 0.730 nan 8.370 nan 0.000 0.438 21 V N 2.501 122.455 119.914 0.066 0.000 2.599 21 V HA -0.090 4.030 4.120 -0.000 0.000 0.245 21 V C 2.485 178.600 176.094 0.034 0.000 1.046 21 V CA 0.590 62.913 62.300 0.040 0.000 1.065 21 V CB -0.783 31.057 31.823 0.029 0.000 0.703 21 V HN 0.550 nan 8.190 nan 0.000 0.464 22 L N 0.821 122.084 121.223 0.066 0.000 2.051 22 L HA -0.157 4.183 4.340 -0.000 0.000 0.214 22 L C 2.452 179.405 176.870 0.138 0.000 1.076 22 L CA 2.403 57.307 54.840 0.108 0.000 0.758 22 L CB -0.756 41.381 42.059 0.129 0.000 0.890 22 L HN 0.206 nan 8.230 nan 0.000 0.433 23 V N -0.650 119.287 119.914 0.039 0.000 2.231 23 V HA -0.388 3.732 4.120 -0.000 0.000 0.248 23 V C 2.476 178.357 176.094 -0.354 0.000 1.054 23 V CA 2.459 64.530 62.300 -0.382 0.000 1.015 23 V CB -1.188 30.417 31.823 -0.363 0.000 0.638 23 V HN 0.606 nan 8.190 nan 0.000 0.444 24 T N 0.414 114.869 114.554 -0.166 0.000 2.597 24 T HA -0.314 4.036 4.350 -0.000 0.000 0.267 24 T C 2.026 176.653 174.700 -0.122 0.000 1.053 24 T CA 2.147 64.172 62.100 -0.124 0.000 1.165 24 T CB -0.709 68.135 68.868 -0.039 0.000 0.863 24 T HN 0.619 nan 8.240 nan 0.000 0.427 25 A N 1.383 124.169 122.820 -0.055 0.000 1.869 25 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 25 A C 2.041 179.611 177.584 -0.022 0.000 1.203 25 A CA 2.189 54.212 52.037 -0.024 0.000 0.638 25 A CB -1.290 17.722 19.000 0.019 0.000 0.831 25 A HN 0.490 nan 8.150 nan 0.000 0.450 26 F N 0.657 120.508 119.950 -0.165 0.000 2.250 26 F HA -0.160 4.367 4.527 -0.000 0.000 0.301 26 F C 1.919 177.538 175.800 -0.303 0.000 1.077 26 F CA 1.392 59.280 58.000 -0.188 0.000 1.348 26 F CB -0.168 38.722 39.000 -0.182 0.000 1.040 26 F HN 0.229 nan 8.300 nan 0.000 0.509 27 I N -0.165 120.157 120.570 -0.413 0.000 2.233 27 I HA -0.293 3.877 4.170 -0.000 0.000 0.243 27 I C 2.052 177.999 176.117 -0.282 0.000 1.093 27 I CA 1.007 62.053 61.300 -0.424 0.000 1.380 27 I CB -0.724 37.071 38.000 -0.341 0.000 1.067 27 I HN 0.105 nan 8.210 nan 0.000 0.413 28 N N 1.302 119.886 118.700 -0.192 0.000 2.104 28 N HA -0.174 4.566 4.740 -0.000 0.000 0.190 28 N C 1.769 177.192 175.510 -0.145 0.000 1.024 28 N CA 1.165 54.136 53.050 -0.132 0.000 0.853 28 N CB -0.293 38.141 38.487 -0.088 0.000 1.008 28 N HN 0.256 nan 8.380 nan 0.000 0.424 29 K N 1.181 121.475 120.400 -0.176 0.000 2.209 29 K HA 0.019 4.339 4.320 -0.000 0.000 0.204 29 K C 2.092 178.571 176.600 -0.202 0.000 1.048 29 K CA 0.433 56.622 56.287 -0.163 0.000 0.940 29 K CB -0.280 32.136 32.500 -0.140 0.000 0.729 29 K HN 0.327 nan 8.250 nan 0.000 0.451 30 I N 0.590 120.980 120.570 -0.299 0.000 2.277 30 I HA -0.115 4.055 4.170 -0.000 0.000 0.243 30 I C 1.538 177.565 176.117 -0.150 0.000 1.094 30 I CA 0.021 61.167 61.300 -0.256 0.000 1.393 30 I CB -0.133 37.674 38.000 -0.322 0.000 1.078 30 I HN 0.154 nan 8.210 nan 0.000 0.417 31 M N 3.601 123.119 119.600 -0.137 0.000 2.290 31 M HA -0.006 4.474 4.480 -0.000 0.000 0.356 31 M C 0.157 176.418 176.300 -0.065 0.000 1.448 31 M CA 0.822 56.070 55.300 -0.086 0.000 0.993 31 M CB 0.166 32.721 32.600 -0.075 0.000 1.934 31 M HN 0.183 nan 8.290 nan 0.000 0.461 32 R N 2.373 122.845 120.500 -0.048 0.000 2.854 32 R HA 0.492 4.832 4.340 -0.000 0.000 0.271 32 R C -0.690 175.595 176.300 -0.026 0.000 0.994 32 R CA -0.677 55.402 56.100 -0.035 0.000 0.945 32 R CB 0.838 31.120 30.300 -0.031 0.000 1.194 32 R HN 0.775 nan 8.270 nan 0.000 0.476 33 D N 0.220 120.608 120.400 -0.020 0.000 3.039 33 D HA -0.148 4.492 4.640 -0.000 0.000 0.222 33 D C 0.407 176.698 176.300 -0.015 0.000 1.179 33 D CA 2.176 56.167 54.000 -0.015 0.000 0.880 33 D CB -1.001 39.792 40.800 -0.012 0.000 1.115 33 D HN 1.144 nan 8.370 nan 0.000 0.416 34 G N 0.503 109.291 108.800 -0.019 0.000 2.363 34 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.286 34 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.286 34 G C -0.041 174.851 174.900 -0.014 0.000 0.975 34 G CA 0.620 45.709 45.100 -0.018 0.000 1.309 34 G HN 0.448 nan 8.290 nan 0.000 0.491 35 K N 0.410 120.800 120.400 -0.016 0.000 2.842 35 K HA 0.266 4.586 4.320 -0.000 0.000 0.176 35 K C 1.220 177.814 176.600 -0.010 0.000 1.080 35 K CA -0.669 55.612 56.287 -0.010 0.000 0.954 35 K CB 1.267 33.761 32.500 -0.009 0.000 1.203 35 K HN 0.241 nan 8.250 nan 0.000 0.611 36 K N 1.237 121.633 120.400 -0.007 0.000 2.160 36 K HA -0.200 4.120 4.320 -0.000 0.000 0.206 36 K C 1.415 178.026 176.600 0.017 0.000 1.047 36 K CA 1.503 57.788 56.287 -0.003 0.000 0.930 36 K CB 0.097 32.599 32.500 0.004 0.000 0.720 36 K HN 0.421 nan 8.250 nan 0.000 0.450 37 N N 0.244 118.959 118.700 0.025 0.000 2.006 37 N HA -0.200 4.540 4.740 -0.000 0.000 0.196 37 N C 1.775 177.312 175.510 0.044 0.000 1.070 37 N CA 1.322 54.398 53.050 0.044 0.000 0.859 37 N CB -0.169 38.338 38.487 0.033 0.000 1.060 37 N HN 0.065 nan 8.380 nan 0.000 0.424 38 L N 1.403 122.641 121.223 0.025 0.000 2.151 38 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 38 L C 1.998 178.874 176.870 0.009 0.000 1.084 38 L CA 1.935 56.786 54.840 0.017 0.000 0.764 38 L CB -1.002 41.059 42.059 0.004 0.000 0.891 38 L HN 0.235 nan 8.230 nan 0.000 0.435 39 A N -0.154 122.663 122.820 -0.005 0.000 1.835 39 A HA -0.015 4.305 4.320 -0.000 0.000 0.215 39 A C 2.535 180.108 177.584 -0.019 0.000 1.199 39 A CA 2.299 54.313 52.037 -0.038 0.000 0.615 39 A CB -1.441 17.523 19.000 -0.061 0.000 0.838 39 A HN 0.662 nan 8.150 nan 0.000 0.444 40 A N -0.282 122.554 122.820 0.027 0.000 1.892 40 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 40 A C 2.243 179.953 177.584 0.210 0.000 1.188 40 A CA 1.844 53.943 52.037 0.102 0.000 0.631 40 A CB -0.624 18.536 19.000 0.268 0.000 0.822 40 A HN 0.563 nan 8.150 nan 0.000 0.447 41 R N -0.617 119.990 120.500 0.179 0.000 2.115 41 R HA -0.194 4.146 4.340 -0.000 0.000 0.239 41 R C 2.104 178.466 176.300 0.104 0.000 1.133 41 R CA 1.960 58.155 56.100 0.159 0.000 0.935 41 R CB -0.747 29.602 30.300 0.082 0.000 0.853 41 R HN 0.622 nan 8.270 nan 0.000 0.433 42 I N -0.039 120.556 120.570 0.042 0.000 2.052 42 I HA -0.342 3.828 4.170 -0.000 0.000 0.235 42 I C 2.363 178.467 176.117 -0.022 0.000 1.046 42 I CA 1.561 62.863 61.300 0.004 0.000 1.308 42 I CB -0.507 37.484 38.000 -0.015 0.000 1.031 42 I HN 0.098 nan 8.210 nan 0.000 0.395 43 F N 0.937 120.771 119.950 -0.192 0.000 2.184 43 F HA -0.312 4.215 4.527 -0.000 0.000 0.301 43 F C 2.229 177.870 175.800 -0.265 0.000 1.076 43 F CA 1.617 59.454 58.000 -0.272 0.000 1.295 43 F CB -0.557 38.171 39.000 -0.454 0.000 1.026 43 F HN 0.051 nan 8.300 nan 0.000 0.494 44 Y N 0.044 120.209 120.300 -0.225 0.000 2.176 44 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 44 Y C 2.327 178.089 175.900 -0.229 0.000 1.122 44 Y CA 1.001 58.937 58.100 -0.272 0.000 1.128 44 Y CB -0.669 37.769 38.460 -0.037 0.000 1.005 44 Y HN -0.058 nan 8.280 nan 0.000 0.509 45 D N 0.183 120.597 120.400 0.024 0.000 2.190 45 D HA -0.215 4.425 4.640 -0.000 0.000 0.200 45 D C 2.100 178.352 176.300 -0.080 0.000 0.992 45 D CA 1.306 55.297 54.000 -0.015 0.000 0.854 45 D CB -0.341 40.456 40.800 -0.004 0.000 0.936 45 D HN 0.370 nan 8.370 nan 0.000 0.462 46 A N -0.077 122.651 122.820 -0.154 0.000 1.902 46 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 46 A C 2.401 179.872 177.584 -0.189 0.000 1.181 46 A CA 1.201 53.139 52.037 -0.166 0.000 0.623 46 A CB -0.981 17.916 19.000 -0.171 0.000 0.818 46 A HN 0.380 nan 8.150 nan 0.000 0.443 47 C N -0.449 118.660 119.300 -0.318 0.000 2.413 47 C HA -0.083 4.377 4.460 -0.000 0.000 0.276 47 C C 2.764 177.717 174.990 -0.060 0.000 1.248 47 C CA 1.290 60.174 59.018 -0.223 0.000 1.742 47 C CB -0.772 26.823 27.740 -0.242 0.000 2.017 47 C HN 0.498 nan 8.230 nan 0.000 0.481 48 K N 0.821 121.199 120.400 -0.037 0.000 2.057 48 K HA -0.002 4.318 4.320 -0.000 0.000 0.207 48 K C 1.659 178.257 176.600 -0.003 0.000 1.049 48 K CA 1.310 57.596 56.287 -0.003 0.000 0.931 48 K CB -0.638 31.863 32.500 0.001 0.000 0.714 48 K HN 0.552 nan 8.250 nan 0.000 0.440 49 I N 0.740 121.299 120.570 -0.019 0.000 2.454 49 I HA -0.221 3.949 4.170 -0.000 0.000 0.254 49 I C 2.127 178.259 176.117 0.026 0.000 1.156 49 I CA 0.920 62.218 61.300 -0.003 0.000 1.433 49 I CB -0.222 37.756 38.000 -0.036 0.000 1.082 49 I HN 0.047 nan 8.210 nan 0.000 0.432 50 I N 0.007 120.587 120.570 0.018 0.000 2.546 50 I HA -0.226 3.944 4.170 -0.000 0.000 0.255 50 I C 2.597 178.739 176.117 0.042 0.000 1.163 50 I CA 0.770 62.096 61.300 0.043 0.000 1.457 50 I CB -0.261 37.760 38.000 0.036 0.000 1.092 50 I HN 0.290 nan 8.210 nan 0.000 0.434 51 Q N 0.958 120.778 119.800 0.033 0.000 1.990 51 Q HA -0.186 4.154 4.340 -0.000 0.000 0.200 51 Q C 1.891 177.909 176.000 0.030 0.000 0.980 51 Q CA 1.472 57.295 55.803 0.034 0.000 0.832 51 Q CB -0.383 28.373 28.738 0.030 0.000 0.897 51 Q HN 0.515 nan 8.270 nan 0.000 0.427 52 E N 0.339 120.555 120.200 0.028 0.000 2.448 52 E HA -0.169 4.181 4.350 -0.000 0.000 0.203 52 E C 0.867 177.487 176.600 0.034 0.000 1.046 52 E CA 0.710 57.127 56.400 0.028 0.000 0.871 52 E CB 0.106 29.822 29.700 0.027 0.000 0.790 52 E HN 0.204 nan 8.360 nan 0.000 0.545 53 K N -0.143 120.281 120.400 0.040 0.000 2.517 53 K HA 0.064 4.384 4.320 -0.000 0.000 0.210 53 K C -0.140 176.480 176.600 0.034 0.000 1.166 53 K CA 0.218 56.529 56.287 0.041 0.000 1.030 53 K CB 1.558 34.094 32.500 0.060 0.000 0.974 53 K HN 0.027 nan 8.250 nan 0.000 0.585 54 T N -3.785 110.789 114.554 0.034 0.000 2.982 54 T HA 0.305 4.655 4.350 -0.000 0.000 0.321 54 T C 0.590 175.307 174.700 0.030 0.000 1.229 54 T CA -0.776 61.342 62.100 0.031 0.000 1.044 54 T CB 1.789 70.678 68.868 0.037 0.000 1.184 54 T HN 0.011 nan 8.240 nan 0.000 0.477 55 G N 0.883 109.698 108.800 0.025 0.000 3.124 55 G HA2 0.247 4.207 3.960 -0.000 0.000 0.212 55 G HA3 0.247 4.207 3.960 -0.000 0.000 0.212 55 G C 0.272 175.189 174.900 0.029 0.000 1.181 55 G CA -0.180 44.934 45.100 0.024 0.000 0.803 55 G HN 0.767 nan 8.290 nan 0.000 0.529 56 Q N 0.415 120.236 119.800 0.036 0.000 2.205 56 Q HA 0.297 4.637 4.340 -0.000 0.000 0.249 56 Q C -0.495 175.540 176.000 0.059 0.000 0.948 56 Q CA -0.798 55.031 55.803 0.044 0.000 0.895 56 Q CB 1.380 30.143 28.738 0.043 0.000 1.249 56 Q HN 0.078 nan 8.270 nan 0.000 0.458 57 E N 2.975 123.219 120.200 0.074 0.000 2.376 57 E HA -0.020 4.330 4.350 -0.000 0.000 0.266 57 E C -1.536 175.143 176.600 0.132 0.000 1.009 57 E CA -1.408 55.057 56.400 0.109 0.000 0.902 57 E CB 0.600 30.375 29.700 0.124 0.000 0.972 57 E HN 0.421 nan 8.360 nan 0.000 0.439 58 P HA -0.189 nan 4.420 nan 0.000 0.218 58 P C 1.483 178.861 177.300 0.130 0.000 1.148 58 P CA 0.908 64.076 63.100 0.113 0.000 0.822 58 P CB 0.381 32.145 31.700 0.108 0.000 0.784 59 L N 0.122 121.483 121.223 0.230 0.000 2.044 59 L HA -0.050 4.290 4.340 -0.000 0.000 0.205 59 L C 2.724 179.724 176.870 0.217 0.000 1.075 59 L CA 1.930 56.907 54.840 0.228 0.000 0.747 59 L CB -1.132 41.142 42.059 0.358 0.000 0.903 59 L HN -0.227 nan 8.230 nan 0.000 0.435 60 K N -0.473 120.029 120.400 0.169 0.000 2.059 60 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 60 K C 1.736 178.387 176.600 0.086 0.000 1.050 60 K CA 2.419 58.771 56.287 0.108 0.000 0.927 60 K CB -0.814 31.738 32.500 0.087 0.000 0.714 60 K HN 0.270 nan 8.250 nan 0.000 0.447 61 V N 0.710 120.684 119.914 0.101 0.000 2.214 61 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 61 V C 2.067 178.213 176.094 0.087 0.000 1.047 61 V CA 2.109 64.458 62.300 0.083 0.000 0.998 61 V CB -0.896 30.982 31.823 0.091 0.000 0.633 61 V HN 0.367 nan 8.190 nan 0.000 0.446 62 F N 1.617 121.542 119.950 -0.041 0.000 2.054 62 F HA -0.345 4.182 4.527 -0.000 0.000 0.294 62 F C 2.432 178.164 175.800 -0.112 0.000 1.126 62 F CA 2.264 60.204 58.000 -0.100 0.000 1.226 62 F CB -0.738 38.219 39.000 -0.072 0.000 0.947 62 F HN 0.037 nan 8.300 nan 0.000 0.509 63 K N 0.006 120.274 120.400 -0.220 0.000 1.977 63 K HA -0.355 3.965 4.320 -0.000 0.000 0.231 63 K C 1.936 178.378 176.600 -0.262 0.000 1.040 63 K CA 2.151 58.258 56.287 -0.299 0.000 1.029 63 K CB -1.449 31.001 32.500 -0.083 0.000 0.737 63 K HN 0.404 nan 8.250 nan 0.000 0.446 64 Q N 0.476 120.200 119.800 -0.125 0.000 2.224 64 Q HA -0.228 4.112 4.340 -0.000 0.000 0.213 64 Q C 1.893 177.825 176.000 -0.113 0.000 0.998 64 Q CA 2.456 58.204 55.803 -0.091 0.000 0.895 64 Q CB -0.572 28.142 28.738 -0.040 0.000 0.926 64 Q HN 0.438 nan 8.270 nan 0.000 0.417 65 A N -0.942 121.794 122.820 -0.140 0.000 1.851 65 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 65 A C 2.253 179.735 177.584 -0.171 0.000 1.195 65 A CA 2.011 53.972 52.037 -0.127 0.000 0.622 65 A CB -1.108 17.821 19.000 -0.119 0.000 0.831 65 A HN 0.271 nan 8.150 nan 0.000 0.444 66 V N 0.190 119.905 119.914 -0.332 0.000 2.220 66 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 66 V C 2.558 178.549 176.094 -0.171 0.000 1.049 66 V CA 2.512 64.629 62.300 -0.305 0.000 1.003 66 V CB -1.013 30.509 31.823 -0.503 0.000 0.634 66 V HN 0.749 nan 8.190 nan 0.000 0.444 67 E N 0.757 120.853 120.200 -0.173 0.000 2.301 67 E HA -0.267 4.083 4.350 -0.000 0.000 0.202 67 E C 1.709 178.275 176.600 -0.058 0.000 1.017 67 E CA 1.872 58.210 56.400 -0.102 0.000 0.831 67 E CB -0.406 29.239 29.700 -0.092 0.000 0.742 67 E HN 0.631 nan 8.360 nan 0.000 0.491 68 N N -1.343 117.325 118.700 -0.053 0.000 2.333 68 N HA -0.028 4.712 4.740 -0.000 0.000 0.178 68 N C 1.322 176.844 175.510 0.020 0.000 1.018 68 N CA 1.199 54.238 53.050 -0.017 0.000 0.882 68 N CB 0.286 38.762 38.487 -0.019 0.000 0.984 68 N HN 0.121 nan 8.380 nan 0.000 0.434 69 V N 0.353 120.290 119.914 0.039 0.000 3.129 69 V HA 0.047 4.167 4.120 -0.000 0.000 0.259 69 V C 0.471 176.682 176.094 0.196 0.000 1.116 69 V CA 0.415 62.798 62.300 0.139 0.000 1.127 69 V CB -0.506 31.432 31.823 0.193 0.000 0.742 69 V HN 0.147 nan 8.190 nan 0.000 0.474 70 K N 3.377 123.822 120.400 0.076 0.000 2.402 70 K HA 0.102 4.422 4.320 -0.000 0.000 0.279 70 K C -2.315 174.343 176.600 0.096 0.000 1.082 70 K CA -0.791 55.522 56.287 0.043 0.000 1.080 70 K CB 0.157 32.644 32.500 -0.021 0.000 0.899 70 K HN 0.296 nan 8.250 nan 0.000 0.469 71 P HA 0.072 nan 4.420 nan 0.000 0.286 71 P C -0.530 176.816 177.300 0.075 0.000 1.269 71 P CA -0.408 62.794 63.100 0.170 0.000 0.787 71 P CB 1.078 32.978 31.700 0.334 0.000 0.920 72 R N 2.494 123.027 120.500 0.054 0.000 2.246 72 R HA 0.286 4.626 4.340 -0.000 0.000 0.199 72 R C 0.577 176.892 176.300 0.026 0.000 0.984 72 R CA 0.372 56.488 56.100 0.027 0.000 1.015 72 R CB 0.095 30.406 30.300 0.019 0.000 0.930 72 R HN 0.371 nan 8.270 nan 0.000 0.475 73 M N 1.696 121.320 119.600 0.041 0.000 2.322 73 M HA 0.255 4.735 4.480 -0.000 0.000 0.286 73 M C -1.378 174.954 176.300 0.053 0.000 1.111 73 M CA -0.504 54.818 55.300 0.036 0.000 0.941 73 M CB 2.790 35.408 32.600 0.030 0.000 1.671 73 M HN 0.175 nan 8.290 nan 0.000 0.470 74 E N 1.277 121.503 120.200 0.044 0.000 2.433 74 E HA 0.727 5.077 4.350 -0.000 0.000 0.273 74 E C -1.601 175.024 176.600 0.043 0.000 0.950 74 E CA -0.996 55.439 56.400 0.058 0.000 0.796 74 E CB 2.957 32.697 29.700 0.068 0.000 1.330 74 E HN 0.352 nan 8.360 nan 0.000 0.455 75 V N 1.633 121.579 119.914 0.055 0.000 2.347 75 V HA 0.459 4.579 4.120 -0.000 0.000 0.280 75 V C -0.947 175.174 176.094 0.044 0.000 1.021 75 V CA -0.444 61.894 62.300 0.064 0.000 0.847 75 V CB 0.739 32.615 31.823 0.090 0.000 0.990 75 V HN 0.630 nan 8.190 nan 0.000 0.444 76 R N 4.395 124.903 120.500 0.014 0.000 2.346 76 R HA 0.495 4.835 4.340 -0.000 0.000 0.311 76 R C 0.026 176.374 176.300 0.080 0.000 0.983 76 R CA -0.232 55.844 56.100 -0.040 0.000 0.880 76 R CB 1.805 31.949 30.300 -0.261 0.000 1.100 76 R HN 0.767 nan 8.270 nan 0.000 0.453 77 S N 1.876 117.641 115.700 0.109 0.000 2.576 77 S HA 0.208 4.678 4.470 -0.000 0.000 0.276 77 S C -0.185 174.608 174.600 0.320 0.000 1.339 77 S CA -0.319 57.988 58.200 0.179 0.000 1.039 77 S CB 0.495 63.765 63.200 0.117 0.000 0.902 77 S HN 0.600 nan 8.310 nan 0.000 0.516 78 R N 3.268 123.924 120.500 0.260 0.000 2.713 78 R HA 0.235 4.575 4.340 -0.000 0.000 0.282 78 R C -0.867 175.400 176.300 -0.056 0.000 1.472 78 R CA -0.474 55.733 56.100 0.179 0.000 1.060 78 R CB 0.640 31.076 30.300 0.226 0.000 1.237 78 R HN 0.761 nan 8.270 nan 0.000 0.484 79 R N 3.738 124.176 120.500 -0.103 0.000 2.399 79 R HA 0.231 4.571 4.340 -0.000 0.000 0.324 79 R C -1.075 175.049 176.300 -0.294 0.000 1.030 79 R CA 0.151 56.130 56.100 -0.203 0.000 0.984 79 R CB 0.523 30.740 30.300 -0.138 0.000 0.961 79 R HN 0.278 nan 8.270 nan 0.000 0.433 80 V N 4.001 123.654 119.914 -0.436 0.000 2.925 80 V HA 0.466 4.586 4.120 -0.000 0.000 0.311 80 V C 1.071 176.921 176.094 -0.407 0.000 1.104 80 V CA 0.060 62.102 62.300 -0.430 0.000 0.954 80 V CB 1.687 33.188 31.823 -0.537 0.000 1.022 80 V HN 1.025 nan 8.190 nan 0.000 0.427 81 G N 2.822 111.466 108.800 -0.259 0.000 4.300 81 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.222 81 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.222 81 G C 0.958 175.764 174.900 -0.156 0.000 1.344 81 G CA 0.610 45.608 45.100 -0.170 0.000 1.014 81 G HN 2.311 nan 8.290 nan 0.000 0.641 82 G N -0.979 107.695 108.800 -0.209 0.000 4.887 82 G HA2 0.685 4.645 3.960 -0.000 0.000 0.220 82 G HA3 0.685 4.645 3.960 -0.000 0.000 0.220 82 G C -0.218 174.567 174.900 -0.192 0.000 0.775 82 G CA 1.477 46.483 45.100 -0.156 0.000 1.041 82 G HN 2.184 nan 8.290 nan 0.000 0.627 83 A N 0.050 122.669 122.820 -0.335 0.000 2.608 83 A HA 0.723 5.043 4.320 -0.000 0.000 0.292 83 A C -1.561 175.718 177.584 -0.509 0.000 1.066 83 A CA -0.868 50.948 52.037 -0.369 0.000 0.676 83 A CB 0.935 19.721 19.000 -0.358 0.000 1.277 83 A HN 0.121 nan 8.150 nan 0.000 0.413 84 N N 1.321 119.847 118.700 -0.291 0.000 2.558 84 N HA 0.431 5.171 4.740 -0.000 0.000 0.233 84 N C -1.219 174.254 175.510 -0.063 0.000 1.038 84 N CA 0.090 53.029 53.050 -0.185 0.000 0.934 84 N CB 0.088 38.539 38.487 -0.061 0.000 1.175 84 N HN 0.584 nan 8.380 nan 0.000 0.512 85 Y N 0.370 120.604 120.300 -0.110 0.000 2.304 85 Y HA 0.136 4.686 4.550 -0.000 0.000 0.327 85 Y C 0.875 176.773 175.900 -0.004 0.000 1.209 85 Y CA -0.913 57.072 58.100 -0.192 0.000 1.299 85 Y CB 0.970 39.231 38.460 -0.333 0.000 1.249 85 Y HN 0.179 nan 8.280 nan 0.000 0.519 86 Q N 3.064 123.013 119.800 0.248 0.000 2.490 86 Q HA 0.189 4.529 4.340 -0.000 0.000 0.226 86 Q C -0.814 175.361 176.000 0.292 0.000 1.132 86 Q CA -0.368 55.584 55.803 0.249 0.000 0.928 86 Q CB 0.686 29.559 28.738 0.225 0.000 1.299 86 Q HN 0.431 nan 8.270 nan 0.000 0.528 87 V N 5.692 125.781 119.914 0.292 0.000 2.439 87 V HA 0.148 4.268 4.120 -0.000 0.000 0.271 87 V C -1.795 174.417 176.094 0.196 0.000 1.040 87 V CA -1.211 61.268 62.300 0.298 0.000 1.002 87 V CB 0.442 32.506 31.823 0.401 0.000 1.000 87 V HN 0.467 nan 8.190 nan 0.000 0.477 88 P HA 0.385 nan 4.420 nan 0.000 0.287 88 P C -0.794 176.557 177.300 0.085 0.000 1.281 88 P CA -0.254 62.907 63.100 0.101 0.000 0.781 88 P CB 1.174 32.923 31.700 0.082 0.000 0.903 89 M N 0.261 119.890 119.600 0.048 0.000 2.622 89 M HA 0.512 4.992 4.480 -0.000 0.000 0.276 89 M C -0.412 175.891 176.300 0.006 0.000 1.265 89 M CA -1.101 54.218 55.300 0.032 0.000 0.850 89 M CB 2.081 34.692 32.600 0.018 0.000 1.720 89 M HN 0.042 nan 8.290 nan 0.000 0.465 90 E N 1.010 121.213 120.200 0.006 0.000 2.461 90 E HA 0.215 4.565 4.350 -0.000 0.000 0.263 90 E C -0.868 175.718 176.600 -0.024 0.000 1.143 90 E CA 0.102 56.500 56.400 -0.003 0.000 0.994 90 E CB 0.902 30.602 29.700 0.001 0.000 0.973 90 E HN 0.469 nan 8.360 nan 0.000 0.457 91 V N 1.915 121.816 119.914 -0.022 0.000 2.443 91 V HA 0.065 4.185 4.120 -0.000 0.000 0.293 91 V C 0.231 176.299 176.094 -0.043 0.000 1.021 91 V CA -0.804 61.473 62.300 -0.039 0.000 0.848 91 V CB 1.457 33.265 31.823 -0.026 0.000 0.998 91 V HN 0.769 nan 8.190 nan 0.000 0.424 92 S N 6.771 122.438 115.700 -0.055 0.000 2.558 92 S HA 0.116 4.586 4.470 -0.000 0.000 0.291 92 S C -0.817 173.750 174.600 -0.055 0.000 1.306 92 S CA -0.224 57.946 58.200 -0.050 0.000 1.056 92 S CB 0.752 63.919 63.200 -0.055 0.000 0.836 92 S HN 0.659 nan 8.310 nan 0.000 0.504 93 P HA -0.216 nan 4.420 nan 0.000 0.215 93 P C 1.540 178.801 177.300 -0.064 0.000 1.157 93 P CA 1.330 64.399 63.100 -0.051 0.000 0.868 93 P CB -0.025 31.652 31.700 -0.039 0.000 0.788 94 R N 0.964 121.429 120.500 -0.058 0.000 2.133 94 R HA -0.150 4.190 4.340 -0.000 0.000 0.247 94 R C 2.522 178.771 176.300 -0.086 0.000 1.151 94 R CA 1.920 57.982 56.100 -0.063 0.000 0.971 94 R CB -1.266 29.002 30.300 -0.052 0.000 0.866 94 R HN 0.082 nan 8.270 nan 0.000 0.447 95 R N -0.334 120.109 120.500 -0.096 0.000 2.127 95 R HA 0.011 4.351 4.340 -0.000 0.000 0.217 95 R C 2.124 178.319 176.300 -0.174 0.000 1.074 95 R CA 1.059 57.081 56.100 -0.129 0.000 0.991 95 R CB 0.004 30.233 30.300 -0.119 0.000 0.895 95 R HN 0.422 nan 8.270 nan 0.000 0.450 96 Q N 0.328 120.043 119.800 -0.141 0.000 2.061 96 Q HA -0.291 4.049 4.340 -0.000 0.000 0.204 96 Q C 2.091 177.979 176.000 -0.187 0.000 0.984 96 Q CA 2.094 57.804 55.803 -0.155 0.000 0.846 96 Q CB -0.163 28.520 28.738 -0.092 0.000 0.902 96 Q HN 0.464 nan 8.270 nan 0.000 0.421 97 Q N 0.395 120.109 119.800 -0.144 0.000 2.050 97 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 97 Q C 2.120 178.023 176.000 -0.162 0.000 0.980 97 Q CA 1.697 57.419 55.803 -0.135 0.000 0.840 97 Q CB 0.062 28.742 28.738 -0.096 0.000 0.898 97 Q HN 0.210 nan 8.270 nan 0.000 0.424 98 S N 0.778 116.375 115.700 -0.172 0.000 2.353 98 S HA -0.168 4.302 4.470 -0.000 0.000 0.222 98 S C 1.903 176.317 174.600 -0.309 0.000 1.035 98 S CA 1.426 59.514 58.200 -0.187 0.000 1.025 98 S CB -0.381 62.719 63.200 -0.165 0.000 0.902 98 S HN 0.358 nan 8.310 nan 0.000 0.440 99 L N 1.093 122.031 121.223 -0.475 0.000 1.994 99 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 99 L C 2.806 179.062 176.870 -1.023 0.000 1.071 99 L CA 1.231 55.490 54.840 -0.969 0.000 0.745 99 L CB -0.865 40.464 42.059 -1.216 0.000 0.892 99 L HN 0.324 nan 8.230 nan 0.000 0.431 100 A N 0.615 123.105 122.820 -0.550 0.000 1.837 100 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 100 A C 2.224 179.789 177.584 -0.032 0.000 1.210 100 A CA 1.922 53.858 52.037 -0.169 0.000 0.632 100 A CB -1.099 17.840 19.000 -0.102 0.000 0.843 100 A HN 0.342 nan 8.150 nan 0.000 0.448 101 L N -1.117 120.090 121.223 -0.027 0.000 2.021 101 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 101 L C 2.852 179.808 176.870 0.144 0.000 1.074 101 L CA 2.225 57.155 54.840 0.150 0.000 0.760 101 L CB -0.674 41.473 42.059 0.147 0.000 0.889 101 L HN 0.523 nan 8.230 nan 0.000 0.433 102 R N -0.397 120.089 120.500 -0.022 0.000 2.097 102 R HA -0.232 4.108 4.340 -0.000 0.000 0.236 102 R C 2.288 178.675 176.300 0.145 0.000 1.135 102 R CA 2.271 58.363 56.100 -0.014 0.000 0.934 102 R CB -0.339 29.870 30.300 -0.152 0.000 0.846 102 R HN 0.333 nan 8.270 nan 0.000 0.431 103 W N 0.959 122.292 121.300 0.055 0.000 2.325 103 W HA -0.172 4.488 4.660 -0.000 0.000 0.299 103 W C 2.070 178.640 176.519 0.084 0.000 1.215 103 W CA 0.760 58.136 57.345 0.052 0.000 1.244 103 W CB -1.035 28.445 29.460 0.033 0.000 1.140 103 W HN 0.209 nan 8.180 nan 0.000 0.523 104 L N -0.450 120.987 121.223 0.358 0.000 1.943 104 L HA -0.275 4.065 4.340 -0.000 0.000 0.215 104 L C 2.431 179.481 176.870 0.300 0.000 1.074 104 L CA 1.531 56.573 54.840 0.337 0.000 0.759 104 L CB -1.620 40.704 42.059 0.442 0.000 0.888 104 L HN -0.284 nan 8.230 nan 0.000 0.433 105 V N -0.471 119.609 119.914 0.277 0.000 2.370 105 V HA -0.370 3.750 4.120 -0.000 0.000 0.252 105 V C 2.473 178.629 176.094 0.103 0.000 1.068 105 V CA 1.844 64.207 62.300 0.106 0.000 1.061 105 V CB -0.777 31.021 31.823 -0.042 0.000 0.656 105 V HN 0.500 nan 8.190 nan 0.000 0.455 106 Q N -0.228 119.656 119.800 0.141 0.000 1.942 106 Q HA -0.204 4.136 4.340 -0.000 0.000 0.203 106 Q C 2.535 178.597 176.000 0.103 0.000 0.987 106 Q CA 1.922 57.800 55.803 0.125 0.000 0.844 106 Q CB -0.516 28.333 28.738 0.185 0.000 0.911 106 Q HN 0.647 nan 8.270 nan 0.000 0.423 107 A N 1.218 124.110 122.820 0.120 0.000 1.892 107 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 107 A C 2.331 179.967 177.584 0.088 0.000 1.188 107 A CA 2.020 54.107 52.037 0.083 0.000 0.631 107 A CB -1.102 17.947 19.000 0.083 0.000 0.822 107 A HN 0.464 nan 8.150 nan 0.000 0.447 108 A N 0.029 122.921 122.820 0.120 0.000 1.873 108 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 108 A C 1.802 179.433 177.584 0.079 0.000 1.193 108 A CA 1.722 53.830 52.037 0.117 0.000 0.629 108 A CB -0.761 18.334 19.000 0.158 0.000 0.826 108 A HN 0.556 nan 8.150 nan 0.000 0.447 109 N N -0.226 118.512 118.700 0.064 0.000 2.617 109 N HA -0.051 4.689 4.740 -0.000 0.000 0.198 109 N C 1.006 176.538 175.510 0.037 0.000 1.317 109 N CA 0.372 53.446 53.050 0.040 0.000 0.892 109 N CB 0.096 38.599 38.487 0.027 0.000 1.041 109 N HN 0.518 nan 8.380 nan 0.000 0.450 110 Q N -0.149 119.678 119.800 0.044 0.000 2.442 110 Q HA 0.146 4.486 4.340 -0.000 0.000 0.228 110 Q C 0.393 176.414 176.000 0.035 0.000 0.902 110 Q CA 0.153 55.976 55.803 0.034 0.000 0.933 110 Q CB 0.439 29.195 28.738 0.031 0.000 1.071 110 Q HN 0.303 nan 8.270 nan 0.000 0.562 111 R N 2.100 122.628 120.500 0.047 0.000 2.802 111 R HA -0.056 4.284 4.340 -0.000 0.000 0.264 111 R C -1.385 174.942 176.300 0.045 0.000 0.996 111 R CA -0.308 55.824 56.100 0.053 0.000 1.123 111 R CB -0.135 30.213 30.300 0.080 0.000 0.996 111 R HN 0.072 nan 8.270 nan 0.000 0.444 112 P HA -0.087 nan 4.420 nan 0.000 0.227 112 P C -0.618 176.706 177.300 0.041 0.000 1.161 112 P CA 0.791 63.914 63.100 0.038 0.000 0.788 112 P CB 0.136 31.856 31.700 0.034 0.000 0.822 113 E N 1.581 121.816 120.200 0.058 0.000 2.585 113 E HA -0.071 4.279 4.350 -0.000 0.000 0.252 113 E C 0.896 177.509 176.600 0.022 0.000 0.981 113 E CA 0.207 56.637 56.400 0.049 0.000 0.943 113 E CB 0.504 30.241 29.700 0.062 0.000 0.923 113 E HN 0.277 nan 8.360 nan 0.000 0.486 114 R N 2.371 122.880 120.500 0.016 0.000 2.105 114 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 114 R C 0.657 176.956 176.300 -0.002 0.000 1.135 114 R CA 0.984 57.088 56.100 0.007 0.000 0.967 114 R CB -0.202 30.102 30.300 0.008 0.000 0.861 114 R HN 0.367 nan 8.270 nan 0.000 0.442 115 R N 0.762 121.255 120.500 -0.012 0.000 2.347 115 R HA 0.171 4.511 4.340 -0.000 0.000 0.304 115 R C 1.092 177.373 176.300 -0.032 0.000 1.072 115 R CA -0.047 56.039 56.100 -0.024 0.000 0.980 115 R CB 0.994 31.273 30.300 -0.034 0.000 0.986 115 R HN 0.137 nan 8.270 nan 0.000 0.448 116 A N 3.691 126.497 122.820 -0.024 0.000 1.859 116 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 116 A C 2.187 179.751 177.584 -0.033 0.000 1.209 116 A CA 2.266 54.289 52.037 -0.022 0.000 0.639 116 A CB -0.900 18.088 19.000 -0.020 0.000 0.835 116 A HN 0.854 nan 8.150 nan 0.000 0.450 117 A N -1.002 121.793 122.820 -0.041 0.000 2.024 117 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 117 A C 2.197 179.719 177.584 -0.103 0.000 1.164 117 A CA 1.915 53.919 52.037 -0.055 0.000 0.643 117 A CB -0.873 18.095 19.000 -0.054 0.000 0.806 117 A HN 0.480 nan 8.150 nan 0.000 0.451 118 V N -0.200 119.624 119.914 -0.151 0.000 2.270 118 V HA -0.250 3.870 4.120 -0.000 0.000 0.245 118 V C 2.555 178.451 176.094 -0.330 0.000 1.043 118 V CA 2.084 64.180 62.300 -0.341 0.000 1.014 118 V CB -0.854 30.783 31.823 -0.311 0.000 0.645 118 V HN 0.530 nan 8.190 nan 0.000 0.447 119 R N -0.160 120.267 120.500 -0.122 0.000 2.096 119 R HA -0.149 4.191 4.340 -0.000 0.000 0.240 119 R C 2.276 178.605 176.300 0.049 0.000 1.139 119 R CA 1.653 57.751 56.100 -0.004 0.000 0.952 119 R CB -0.451 29.863 30.300 0.023 0.000 0.854 119 R HN 0.381 nan 8.270 nan 0.000 0.436 120 I N 0.628 121.226 120.570 0.046 0.000 2.179 120 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 120 I C 2.578 178.789 176.117 0.156 0.000 1.088 120 I CA 1.410 62.798 61.300 0.147 0.000 1.357 120 I CB -1.408 36.686 38.000 0.156 0.000 1.051 120 I HN 0.164 nan 8.210 nan 0.000 0.409 121 A N 0.364 123.211 122.820 0.045 0.000 1.858 121 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 121 A C 2.194 179.870 177.584 0.154 0.000 1.190 121 A CA 1.608 53.674 52.037 0.049 0.000 0.617 121 A CB -1.310 17.661 19.000 -0.048 0.000 0.827 121 A HN 0.517 nan 8.150 nan 0.000 0.443 122 H N -1.794 117.311 119.070 0.059 0.000 2.421 122 H HA -0.105 4.451 4.556 -0.000 0.000 0.298 122 H C 2.157 177.521 175.328 0.061 0.000 1.087 122 H CA 1.131 57.209 56.048 0.050 0.000 1.330 122 H CB 0.225 30.011 29.762 0.039 0.000 1.388 122 H HN 0.555 nan 8.280 nan 0.000 0.526 123 E N 1.120 121.443 120.200 0.205 0.000 2.152 123 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 123 E C 2.078 178.764 176.600 0.143 0.000 0.983 123 E CA 0.474 56.970 56.400 0.160 0.000 0.818 123 E CB -0.090 29.712 29.700 0.171 0.000 0.758 123 E HN 0.414 nan 8.360 nan 0.000 0.467 124 L N -0.386 120.934 121.223 0.160 0.000 2.027 124 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 124 L C 2.550 179.475 176.870 0.092 0.000 1.074 124 L CA 1.173 56.088 54.840 0.126 0.000 0.745 124 L CB -0.475 41.677 42.059 0.155 0.000 0.898 124 L HN 0.258 nan 8.230 nan 0.000 0.433 125 M N -0.086 119.578 119.600 0.108 0.000 2.126 125 M HA -0.257 4.223 4.480 -0.000 0.000 0.259 125 M C 1.861 178.192 176.300 0.051 0.000 1.073 125 M CA 1.906 57.253 55.300 0.079 0.000 1.103 125 M CB -0.662 31.994 32.600 0.094 0.000 1.284 125 M HN 0.123 nan 8.290 nan 0.000 0.420 126 D N 0.542 120.973 120.400 0.052 0.000 2.239 126 D HA -0.143 4.497 4.640 -0.000 0.000 0.202 126 D C 1.780 178.097 176.300 0.029 0.000 0.993 126 D CA 1.490 55.508 54.000 0.030 0.000 0.874 126 D CB -0.258 40.561 40.800 0.033 0.000 0.922 126 D HN 0.408 nan 8.370 nan 0.000 0.464 127 A N 0.944 123.788 122.820 0.040 0.000 1.828 127 A HA -0.009 4.311 4.320 -0.000 0.000 0.215 127 A C 2.351 179.940 177.584 0.008 0.000 1.203 127 A CA 2.300 54.353 52.037 0.027 0.000 0.614 127 A CB -1.137 17.880 19.000 0.028 0.000 0.844 127 A HN 0.224 nan 8.150 nan 0.000 0.445 128 A N -0.516 122.307 122.820 0.005 0.000 1.948 128 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 128 A C 1.889 179.474 177.584 0.001 0.000 1.177 128 A CA 1.923 53.958 52.037 -0.003 0.000 0.636 128 A CB -0.588 18.414 19.000 0.004 0.000 0.815 128 A HN 0.544 nan 8.150 nan 0.000 0.449 129 E N -1.585 118.619 120.200 0.007 0.000 2.097 129 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 129 E C 1.543 178.143 176.600 -0.001 0.000 1.000 129 E CA 1.416 57.818 56.400 0.003 0.000 0.804 129 E CB -0.412 29.289 29.700 0.002 0.000 0.740 129 E HN 0.970 nan 8.360 nan 0.000 0.454 130 G N 1.102 109.903 108.800 0.001 0.000 2.183 130 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.168 130 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.168 130 G C 0.217 175.115 174.900 -0.003 0.000 1.008 130 G CA 0.272 45.371 45.100 -0.002 0.000 0.677 130 G HN 0.341 nan 8.290 nan 0.000 0.498 131 K N -0.296 120.104 120.400 -0.001 0.000 2.312 131 K HA 0.860 5.180 4.320 -0.000 0.000 0.236 131 K C 0.423 177.026 176.600 0.004 0.000 1.079 131 K CA -0.673 55.612 56.287 -0.003 0.000 0.900 131 K CB 2.048 34.544 32.500 -0.006 0.000 1.297 131 K HN 1.703 nan 8.250 nan 0.000 0.498 132 G N -1.224 107.577 108.800 0.001 0.000 2.784 132 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.686 132 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.686 132 G C 0.572 175.469 174.900 -0.005 0.000 1.156 132 G CA -0.373 44.733 45.100 0.010 0.000 0.757 132 G HN 0.847 nan 8.290 nan 0.000 0.642 133 G N 0.699 109.495 108.800 -0.006 0.000 2.545 133 G HA2 0.113 4.073 3.960 -0.000 0.000 0.222 133 G HA3 0.113 4.073 3.960 -0.000 0.000 0.222 133 G C 2.118 176.977 174.900 -0.067 0.000 1.126 133 G CA 3.078 48.157 45.100 -0.035 0.000 0.754 133 G HN 2.135 nan 8.290 nan 0.000 0.583 134 A N 0.171 122.984 122.820 -0.012 0.000 1.829 134 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 134 A C 2.597 180.143 177.584 -0.062 0.000 1.207 134 A CA 2.202 54.243 52.037 0.007 0.000 0.622 134 A CB -1.134 17.937 19.000 0.118 0.000 0.846 134 A HN 0.380 nan 8.150 nan 0.000 0.447 135 V N 0.783 120.691 119.914 -0.010 0.000 2.317 135 V HA -0.341 3.779 4.120 -0.000 0.000 0.251 135 V C 2.670 178.711 176.094 -0.088 0.000 1.065 135 V CA 2.566 64.851 62.300 -0.024 0.000 1.049 135 V CB -0.690 31.128 31.823 -0.007 0.000 0.651 135 V HN 0.596 nan 8.190 nan 0.000 0.450 136 K N 0.181 120.521 120.400 -0.100 0.000 2.001 136 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 136 K C 2.213 178.692 176.600 -0.202 0.000 1.050 136 K CA 2.153 58.368 56.287 -0.120 0.000 0.934 136 K CB -0.314 32.124 32.500 -0.103 0.000 0.718 136 K HN 0.494 nan 8.250 nan 0.000 0.443 137 K N 0.753 120.955 120.400 -0.330 0.000 2.015 137 K HA -0.205 4.115 4.320 -0.000 0.000 0.216 137 K C 2.142 178.402 176.600 -0.566 0.000 1.052 137 K CA 1.568 57.518 56.287 -0.563 0.000 0.937 137 K CB -0.343 31.540 32.500 -1.029 0.000 0.719 137 K HN 0.098 nan 8.250 nan 0.000 0.446 138 K N 1.748 121.818 120.400 -0.550 0.000 2.242 138 K HA -0.247 4.073 4.320 -0.000 0.000 0.206 138 K C 1.490 178.035 176.600 -0.093 0.000 1.045 138 K CA 1.811 57.987 56.287 -0.186 0.000 0.930 138 K CB 0.017 32.559 32.500 0.070 0.000 0.726 138 K HN 0.349 nan 8.250 nan 0.000 0.462 139 E N -0.096 120.031 120.200 -0.121 0.000 2.057 139 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 139 E C 1.710 178.265 176.600 -0.076 0.000 0.969 139 E CA 0.919 57.276 56.400 -0.071 0.000 0.812 139 E CB -0.134 29.530 29.700 -0.061 0.000 0.777 139 E HN 0.320 nan 8.360 nan 0.000 0.455 140 D N 0.821 121.154 120.400 -0.112 0.000 2.228 140 D HA -0.144 4.496 4.640 -0.000 0.000 0.203 140 D C 1.874 178.133 176.300 -0.068 0.000 0.988 140 D CA 0.707 54.653 54.000 -0.090 0.000 0.864 140 D CB -0.015 40.716 40.800 -0.115 0.000 0.928 140 D HN -0.033 nan 8.370 nan 0.000 0.469 141 V N 0.636 120.499 119.914 -0.086 0.000 2.231 141 V HA -0.196 3.924 4.120 -0.000 0.000 0.240 141 V C 2.177 178.279 176.094 0.014 0.000 1.039 141 V CA 1.538 63.827 62.300 -0.019 0.000 0.998 141 V CB -0.497 31.340 31.823 0.023 0.000 0.639 141 V HN 0.173 nan 8.190 nan 0.000 0.451 142 E N -0.062 120.149 120.200 0.019 0.000 2.208 142 E HA -0.310 4.040 4.350 -0.000 0.000 0.202 142 E C 2.362 178.968 176.600 0.010 0.000 1.014 142 E CA 1.533 57.947 56.400 0.024 0.000 0.819 142 E CB -0.244 29.469 29.700 0.021 0.000 0.735 142 E HN 0.510 nan 8.360 nan 0.000 0.469 143 R N -0.069 120.430 120.500 -0.003 0.000 2.081 143 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 143 R C 2.500 178.802 176.300 0.003 0.000 1.131 143 R CA 1.275 57.372 56.100 -0.006 0.000 0.960 143 R CB -0.183 30.107 30.300 -0.016 0.000 0.856 143 R HN 0.179 nan 8.270 nan 0.000 0.436 144 M N 0.934 120.540 119.600 0.011 0.000 2.073 144 M HA -0.118 4.362 4.480 -0.000 0.000 0.258 144 M C 1.504 177.824 176.300 0.034 0.000 1.070 144 M CA 1.315 56.631 55.300 0.027 0.000 1.103 144 M CB -0.978 31.645 32.600 0.039 0.000 1.321 144 M HN 0.147 nan 8.290 nan 0.000 0.405 145 A N 0.114 122.955 122.820 0.035 0.000 2.364 145 A HA 0.108 4.428 4.320 -0.000 0.000 0.258 145 A C 1.192 178.784 177.584 0.014 0.000 1.131 145 A CA 0.277 52.336 52.037 0.035 0.000 0.800 145 A CB 0.192 19.212 19.000 0.035 0.000 1.086 145 A HN 0.626 nan 8.150 nan 0.000 0.508 146 E N -2.333 117.870 120.200 0.004 0.000 4.429 146 E HA -0.380 3.970 4.350 -0.000 0.000 0.185 146 E C 1.464 178.044 176.600 -0.033 0.000 1.272 146 E CA 2.342 58.733 56.400 -0.016 0.000 2.340 146 E CB -2.090 27.603 29.700 -0.012 0.000 1.837 146 E HN 1.400 nan 8.360 nan 0.000 0.389 147 A N 0.956 123.764 122.820 -0.021 0.000 2.259 147 A HA -0.095 4.225 4.320 -0.000 0.000 0.212 147 A C 1.275 178.832 177.584 -0.045 0.000 1.178 147 A CA 1.419 53.439 52.037 -0.030 0.000 0.734 147 A CB -0.271 18.724 19.000 -0.009 0.000 0.774 147 A HN 0.337 nan 8.150 nan 0.000 0.481 148 N N -1.535 117.140 118.700 -0.043 0.000 2.142 148 N HA 0.058 4.798 4.740 -0.000 0.000 0.233 148 N C 0.931 176.385 175.510 -0.094 0.000 1.335 148 N CA -0.295 52.718 53.050 -0.062 0.000 0.837 148 N CB 0.187 38.732 38.487 0.096 0.000 1.238 148 N HN 0.214 nan 8.380 nan 0.000 0.501 149 R N 1.581 122.028 120.500 -0.089 0.000 2.140 149 R HA -0.124 4.216 4.340 -0.000 0.000 0.250 149 R C 1.852 178.077 176.300 -0.124 0.000 1.150 149 R CA 1.539 57.594 56.100 -0.075 0.000 0.966 149 R CB -0.476 29.779 30.300 -0.074 0.000 0.869 149 R HN 0.255 nan 8.270 nan 0.000 0.445 150 A N -0.124 122.542 122.820 -0.256 0.000 1.948 150 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 150 A C 1.656 179.111 177.584 -0.214 0.000 1.177 150 A CA 1.365 53.195 52.037 -0.345 0.000 0.636 150 A CB -0.756 17.911 19.000 -0.556 0.000 0.815 150 A HN 0.530 nan 8.150 nan 0.000 0.449 151 Y N -0.951 119.300 120.300 -0.082 0.000 2.470 151 Y HA 0.307 4.857 4.550 -0.000 0.000 0.302 151 Y C 2.132 177.908 175.900 -0.208 0.000 1.194 151 Y CA -0.204 57.778 58.100 -0.196 0.000 1.271 151 Y CB -0.022 38.351 38.460 -0.145 0.000 1.092 151 Y HN 0.360 nan 8.280 nan 0.000 0.513 152 A N -0.200 122.680 122.820 0.100 0.000 2.235 152 A HA -0.121 4.199 4.320 -0.000 0.000 0.208 152 A C 1.485 179.120 177.584 0.086 0.000 1.172 152 A CA 0.480 52.567 52.037 0.083 0.000 0.786 152 A CB -0.734 18.304 19.000 0.063 0.000 0.804 152 A HN 0.580 nan 8.150 nan 0.000 0.479 153 H N -2.253 116.688 119.070 -0.216 0.000 2.556 153 H HA 0.035 4.591 4.556 -0.000 0.000 0.273 153 H C -0.292 175.092 175.328 0.093 0.000 1.030 153 H CA -0.158 55.825 56.048 -0.107 0.000 1.156 153 H CB -1.131 28.551 29.762 -0.134 0.000 1.326 153 H HN 0.702 nan 8.280 nan 0.000 0.609 154 Y N 1.023 121.297 120.300 -0.043 0.000 2.722 154 Y HA 0.301 4.851 4.550 -0.000 0.000 0.314 154 Y C 1.024 176.994 175.900 0.117 0.000 1.008 154 Y CA -1.091 56.989 58.100 -0.033 0.000 1.294 154 Y CB 0.485 38.908 38.460 -0.062 0.000 1.231 154 Y HN -0.063 nan 8.280 nan 0.000 0.558 155 R N 0.514 121.164 120.500 0.250 0.000 2.228 155 R HA -0.279 4.061 4.340 -0.000 0.000 0.259 155 R C 0.533 177.043 176.300 0.350 0.000 1.183 155 R CA 1.347 57.590 56.100 0.237 0.000 1.002 155 R CB -0.379 30.021 30.300 0.166 0.000 0.879 155 R HN 0.697 nan 8.270 nan 0.000 0.467 156 W N 0.000 121.349 121.300 0.081 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.376 57.345 0.051 0.000 1.226 156 W CB 0.000 29.490 29.460 0.050 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535