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 3d5a_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 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 3 R N -0.119 120.383 120.500 0.004 0.000 2.276 3 R HA 0.087 4.427 4.340 -0.000 0.000 0.196 3 R C 1.908 178.210 176.300 0.002 0.000 0.961 3 R CA 0.657 56.761 56.100 0.005 0.000 1.024 3 R CB 0.099 30.403 30.300 0.007 0.000 0.940 3 R HN 0.710 nan 8.270 nan 0.000 0.480 4 R N 0.244 120.744 120.500 0.000 0.000 2.060 4 R HA 0.076 4.416 4.340 -0.000 0.000 0.206 4 R C 0.672 176.970 176.300 -0.003 0.000 1.226 4 R CA 0.513 56.612 56.100 -0.001 0.000 1.002 4 R CB -0.164 30.135 30.300 -0.002 0.000 0.791 4 R HN -0.109 nan 8.270 nan 0.000 0.489 5 R N 0.616 121.113 120.500 -0.004 0.000 2.668 5 R HA 0.117 4.457 4.340 -0.000 0.000 0.268 5 R C 1.313 177.609 176.300 -0.007 0.000 1.232 5 R CA 0.327 56.423 56.100 -0.006 0.000 1.166 5 R CB 0.109 30.405 30.300 -0.005 0.000 1.179 5 R HN 0.210 nan 8.270 nan 0.000 0.606 6 R N 0.101 120.595 120.500 -0.009 0.000 2.362 6 R HA 0.274 4.614 4.340 -0.000 0.000 0.227 6 R C -0.708 175.586 176.300 -0.009 0.000 0.905 6 R CA 0.687 56.781 56.100 -0.010 0.000 1.067 6 R CB 0.307 30.598 30.300 -0.014 0.000 1.078 6 R HN 0.701 nan 8.270 nan 0.000 0.516 7 A N 2.292 125.107 122.820 -0.008 0.000 1.701 7 A HA -0.192 4.128 4.320 -0.000 0.000 0.223 7 A C -0.392 177.186 177.584 -0.008 0.000 1.303 7 A CA 0.797 52.830 52.037 -0.007 0.000 0.689 7 A CB -1.112 17.884 19.000 -0.007 0.000 1.177 7 A HN 0.594 nan 8.150 nan 0.000 0.227 8 E N 0.615 120.810 120.200 -0.008 0.000 2.409 8 E HA 0.325 4.675 4.350 -0.000 0.000 0.257 8 E C 0.555 177.150 176.600 -0.008 0.000 1.150 8 E CA -0.332 56.063 56.400 -0.008 0.000 0.942 8 E CB 0.604 30.300 29.700 -0.007 0.000 0.979 8 E HN 0.565 nan 8.360 nan 0.000 0.447 9 V N 1.950 121.859 119.914 -0.008 0.000 2.637 9 V HA 0.020 4.140 4.120 -0.000 0.000 0.296 9 V C 0.747 176.837 176.094 -0.007 0.000 1.046 9 V CA -0.023 62.271 62.300 -0.009 0.000 1.066 9 V CB 0.739 32.557 31.823 -0.008 0.000 0.968 9 V HN 0.563 nan 8.190 nan 0.000 0.483 10 R N 3.457 123.951 120.500 -0.009 0.000 2.402 10 R HA 0.076 4.416 4.340 -0.000 0.000 0.331 10 R C 0.180 176.477 176.300 -0.005 0.000 1.040 10 R CA -0.433 55.663 56.100 -0.008 0.000 0.980 10 R CB 0.116 30.410 30.300 -0.011 0.000 0.967 10 R HN 0.720 nan 8.270 nan 0.000 0.440 11 Q N 5.678 125.477 119.800 -0.002 0.000 2.325 11 Q HA 0.062 4.402 4.340 -0.000 0.000 0.256 11 Q C -0.290 175.712 176.000 0.002 0.000 1.142 11 Q CA 0.025 55.829 55.803 0.001 0.000 0.902 11 Q CB 0.209 28.948 28.738 0.003 0.000 1.350 11 Q HN 0.579 nan 8.270 nan 0.000 0.449 12 L N 0.750 121.974 121.223 0.002 0.000 2.475 12 L HA 0.356 4.696 4.340 -0.000 0.000 0.250 12 L C 0.207 177.082 176.870 0.009 0.000 1.224 12 L CA -0.846 53.996 54.840 0.003 0.000 0.821 12 L CB 0.452 42.510 42.059 -0.000 0.000 1.141 12 L HN 0.570 nan 8.230 nan 0.000 0.494 13 Q N 1.099 120.905 119.800 0.011 0.000 2.314 13 Q HA 0.377 4.717 4.340 -0.000 0.000 0.257 13 Q C -2.333 173.683 176.000 0.026 0.000 0.975 13 Q CA -1.950 53.864 55.803 0.018 0.000 0.933 13 Q CB 0.963 29.712 28.738 0.019 0.000 1.195 13 Q HN 0.469 nan 8.270 nan 0.000 0.426 14 P HA -0.141 nan 4.420 nan 0.000 0.267 14 P C -0.657 176.679 177.300 0.060 0.000 1.195 14 P CA 0.066 63.192 63.100 0.043 0.000 0.773 14 P CB 0.425 32.151 31.700 0.044 0.000 0.837 15 D N 1.126 121.574 120.400 0.080 0.000 2.548 15 D HA -0.094 4.546 4.640 -0.000 0.000 0.231 15 D C 0.505 176.885 176.300 0.135 0.000 1.142 15 D CA 0.683 54.759 54.000 0.127 0.000 0.866 15 D CB 0.341 41.253 40.800 0.186 0.000 1.190 15 D HN 0.237 nan 8.370 nan 0.000 0.469 16 L N 2.990 124.308 121.223 0.159 0.000 2.741 16 L HA 0.128 4.468 4.340 -0.000 0.000 0.237 16 L C 0.948 177.873 176.870 0.091 0.000 1.178 16 L CA -0.315 54.590 54.840 0.109 0.000 0.973 16 L CB 0.277 42.392 42.059 0.094 0.000 1.255 16 L HN 0.267 nan 8.230 nan 0.000 0.498 17 V N -2.703 117.297 119.914 0.144 0.000 3.151 17 V HA 0.021 4.141 4.120 -0.000 0.000 0.235 17 V C 1.005 177.025 176.094 -0.122 0.000 1.501 17 V CA 0.270 62.564 62.300 -0.010 0.000 1.211 17 V CB 0.398 32.193 31.823 -0.046 0.000 1.049 17 V HN 0.200 nan 8.190 nan 0.000 0.455 18 Y N 0.827 121.186 120.300 0.098 0.000 2.483 18 Y HA 0.568 5.118 4.550 -0.000 0.000 0.258 18 Y C 1.732 177.666 175.900 0.057 0.000 1.083 18 Y CA 0.492 58.638 58.100 0.076 0.000 1.283 18 Y CB 0.843 39.364 38.460 0.103 0.000 1.178 18 Y HN 0.284 nan 8.280 nan 0.000 0.515 19 G N 1.419 110.339 108.800 0.199 0.000 2.370 19 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.268 19 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.268 19 G C -0.825 174.144 174.900 0.114 0.000 1.122 19 G CA 0.209 45.382 45.100 0.121 0.000 0.963 19 G HN 0.324 nan 8.290 nan 0.000 0.500 20 D N -0.306 120.163 120.400 0.116 0.000 2.890 20 D HA 0.343 4.983 4.640 -0.000 0.000 0.233 20 D C 1.582 177.917 176.300 0.058 0.000 1.306 20 D CA 0.060 54.111 54.000 0.085 0.000 0.929 20 D CB 1.805 42.660 40.800 0.092 0.000 1.512 20 D HN 0.540 nan 8.370 nan 0.000 0.568 21 V N 2.995 122.938 119.914 0.049 0.000 2.287 21 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 21 V C 2.468 178.580 176.094 0.030 0.000 1.053 21 V CA 1.315 63.635 62.300 0.035 0.000 1.027 21 V CB -1.024 30.818 31.823 0.032 0.000 0.646 21 V HN 0.567 nan 8.190 nan 0.000 0.447 22 L N 0.314 121.572 121.223 0.058 0.000 2.089 22 L HA -0.147 4.193 4.340 -0.000 0.000 0.213 22 L C 2.431 179.333 176.870 0.054 0.000 1.079 22 L CA 2.196 57.101 54.840 0.109 0.000 0.758 22 L CB -0.597 41.576 42.059 0.190 0.000 0.891 22 L HN 0.230 nan 8.230 nan 0.000 0.433 23 V N -0.643 119.216 119.914 -0.093 0.000 2.270 23 V HA -0.295 3.825 4.120 -0.000 0.000 0.245 23 V C 2.598 178.493 176.094 -0.332 0.000 1.043 23 V CA 2.193 64.258 62.300 -0.393 0.000 1.014 23 V CB -1.359 30.296 31.823 -0.279 0.000 0.645 23 V HN 0.726 nan 8.190 nan 0.000 0.447 24 T N -0.595 113.876 114.554 -0.138 0.000 2.833 24 T HA -0.130 4.220 4.350 -0.000 0.000 0.269 24 T C 1.948 176.596 174.700 -0.087 0.000 1.054 24 T CA 1.372 63.414 62.100 -0.097 0.000 1.135 24 T CB -0.541 68.315 68.868 -0.020 0.000 0.869 24 T HN 0.476 nan 8.240 nan 0.000 0.466 25 A N 1.242 124.034 122.820 -0.046 0.000 1.883 25 A HA 0.035 4.355 4.320 -0.000 0.000 0.217 25 A C 2.034 179.599 177.584 -0.031 0.000 1.186 25 A CA 1.477 53.501 52.037 -0.021 0.000 0.624 25 A CB -1.210 17.804 19.000 0.023 0.000 0.822 25 A HN 0.499 nan 8.150 nan 0.000 0.444 26 F N 0.806 120.647 119.950 -0.181 0.000 2.171 26 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 26 F C 1.951 177.585 175.800 -0.276 0.000 1.090 26 F CA 1.408 59.286 58.000 -0.204 0.000 1.293 26 F CB -0.020 38.797 39.000 -0.306 0.000 1.013 26 F HN 0.146 nan 8.300 nan 0.000 0.486 27 I N 0.705 121.140 120.570 -0.224 0.000 2.208 27 I HA -0.332 3.838 4.170 -0.000 0.000 0.245 27 I C 1.969 177.971 176.117 -0.191 0.000 1.097 27 I CA 1.270 62.438 61.300 -0.220 0.000 1.363 27 I CB -1.652 36.247 38.000 -0.167 0.000 1.051 27 I HN 0.240 nan 8.210 nan 0.000 0.413 28 N N 1.464 120.070 118.700 -0.156 0.000 2.104 28 N HA -0.171 4.569 4.740 -0.000 0.000 0.190 28 N C 1.667 177.081 175.510 -0.160 0.000 1.024 28 N CA 1.086 54.062 53.050 -0.125 0.000 0.853 28 N CB -0.273 38.160 38.487 -0.090 0.000 1.008 28 N HN 0.405 nan 8.380 nan 0.000 0.424 29 K N 0.966 121.225 120.400 -0.235 0.000 2.097 29 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 29 K C 1.926 178.362 176.600 -0.273 0.000 1.049 29 K CA 0.518 56.647 56.287 -0.264 0.000 0.933 29 K CB -0.364 31.921 32.500 -0.358 0.000 0.717 29 K HN 0.222 nan 8.250 nan 0.000 0.442 30 I N 1.212 121.575 120.570 -0.344 0.000 2.493 30 I HA -0.070 4.100 4.170 -0.000 0.000 0.254 30 I C 1.500 177.541 176.117 -0.126 0.000 1.160 30 I CA 0.299 61.456 61.300 -0.238 0.000 1.445 30 I CB -0.790 37.080 38.000 -0.217 0.000 1.086 30 I HN 0.223 nan 8.210 nan 0.000 0.433 31 M N 2.772 122.302 119.600 -0.117 0.000 2.390 31 M HA -0.030 4.450 4.480 -0.000 0.000 0.353 31 M C -0.136 176.130 176.300 -0.055 0.000 1.623 31 M CA 0.782 56.040 55.300 -0.069 0.000 1.065 31 M CB 0.005 32.567 32.600 -0.063 0.000 2.025 31 M HN 0.074 nan 8.290 nan 0.000 0.461 32 R N 4.297 124.775 120.500 -0.036 0.000 2.387 32 R HA 0.235 4.575 4.340 -0.000 0.000 0.314 32 R C -0.465 175.825 176.300 -0.017 0.000 0.958 32 R CA -0.700 55.384 56.100 -0.027 0.000 0.846 32 R CB 0.994 31.283 30.300 -0.019 0.000 1.147 32 R HN 0.747 nan 8.270 nan 0.000 0.447 33 D N 1.795 122.185 120.400 -0.017 0.000 2.837 33 D HA -0.162 4.478 4.640 -0.000 0.000 0.230 33 D C 0.577 176.871 176.300 -0.010 0.000 1.152 33 D CA 1.830 55.823 54.000 -0.011 0.000 0.736 33 D CB -1.161 39.635 40.800 -0.006 0.000 1.084 33 D HN 1.092 nan 8.370 nan 0.000 0.429 34 G N 0.130 108.921 108.800 -0.014 0.000 2.272 34 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.280 34 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.280 34 G C 0.141 175.038 174.900 -0.005 0.000 1.067 34 G CA 0.437 45.530 45.100 -0.011 0.000 0.902 34 G HN 0.458 nan 8.290 nan 0.000 0.500 35 K N 0.131 120.529 120.400 -0.005 0.000 2.526 35 K HA 0.238 4.558 4.320 -0.000 0.000 0.214 35 K C 1.506 178.110 176.600 0.007 0.000 1.088 35 K CA -0.333 55.956 56.287 0.005 0.000 1.058 35 K CB 0.897 33.402 32.500 0.008 0.000 1.653 35 K HN 0.353 nan 8.250 nan 0.000 0.521 36 K N 1.733 122.137 120.400 0.008 0.000 1.969 36 K HA -0.209 4.111 4.320 -0.000 0.000 0.216 36 K C 1.250 177.871 176.600 0.036 0.000 1.048 36 K CA 1.622 57.916 56.287 0.012 0.000 0.948 36 K CB 0.079 32.588 32.500 0.014 0.000 0.726 36 K HN 0.314 nan 8.250 nan 0.000 0.442 37 N N 1.311 120.039 118.700 0.046 0.000 2.133 37 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 37 N C 1.843 177.400 175.510 0.078 0.000 1.012 37 N CA 1.347 54.438 53.050 0.069 0.000 0.871 37 N CB -0.421 38.100 38.487 0.056 0.000 1.011 37 N HN 0.209 nan 8.380 nan 0.000 0.435 38 L N 1.182 122.438 121.223 0.056 0.000 1.961 38 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 38 L C 2.276 179.187 176.870 0.069 0.000 1.072 38 L CA 2.088 56.962 54.840 0.057 0.000 0.749 38 L CB -1.166 40.916 42.059 0.038 0.000 0.889 38 L HN 0.146 nan 8.230 nan 0.000 0.432 39 A N -0.378 122.471 122.820 0.048 0.000 1.917 39 A HA -0.235 4.085 4.320 -0.000 0.000 0.219 39 A C 2.456 180.086 177.584 0.076 0.000 1.182 39 A CA 2.495 54.559 52.037 0.045 0.000 0.633 39 A CB -1.436 17.561 19.000 -0.006 0.000 0.819 39 A HN 0.690 nan 8.150 nan 0.000 0.448 40 A N -0.493 122.373 122.820 0.078 0.000 1.873 40 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 40 A C 2.287 179.995 177.584 0.207 0.000 1.193 40 A CA 2.079 54.181 52.037 0.108 0.000 0.629 40 A CB -0.636 18.487 19.000 0.205 0.000 0.826 40 A HN 0.568 nan 8.150 nan 0.000 0.447 41 R N -0.365 120.284 120.500 0.248 0.000 2.080 41 R HA -0.150 4.190 4.340 -0.000 0.000 0.236 41 R C 2.105 178.520 176.300 0.192 0.000 1.137 41 R CA 1.986 58.243 56.100 0.262 0.000 0.943 41 R CB -0.550 29.846 30.300 0.160 0.000 0.846 41 R HN 0.610 nan 8.270 nan 0.000 0.431 42 I N 0.272 120.927 120.570 0.141 0.000 2.145 42 I HA -0.353 3.817 4.170 -0.000 0.000 0.244 42 I C 2.321 178.524 176.117 0.143 0.000 1.075 42 I CA 1.580 62.955 61.300 0.124 0.000 1.332 42 I CB -0.523 37.546 38.000 0.115 0.000 1.033 42 I HN 0.216 nan 8.210 nan 0.000 0.410 43 F N 1.384 121.317 119.950 -0.027 0.000 2.051 43 F HA -0.247 4.280 4.527 0.000 0.000 0.296 43 F C 2.438 178.163 175.800 -0.125 0.000 1.122 43 F CA 1.408 59.344 58.000 -0.107 0.000 1.201 43 F CB -0.963 37.885 39.000 -0.253 0.000 0.978 43 F HN -0.036 nan 8.300 nan 0.000 0.472 44 Y N 0.669 120.890 120.300 -0.132 0.000 2.256 44 Y HA -0.273 4.277 4.550 -0.000 0.000 0.288 44 Y C 2.381 178.179 175.900 -0.169 0.000 1.155 44 Y CA 1.014 58.981 58.100 -0.222 0.000 1.203 44 Y CB -0.663 37.790 38.460 -0.012 0.000 0.980 44 Y HN 0.110 nan 8.280 nan 0.000 0.530 45 D N 0.067 120.498 120.400 0.052 0.000 2.104 45 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 45 D C 2.257 178.533 176.300 -0.040 0.000 0.994 45 D CA 1.532 55.546 54.000 0.023 0.000 0.830 45 D CB -0.488 40.341 40.800 0.048 0.000 0.959 45 D HN 0.371 nan 8.370 nan 0.000 0.452 46 A N 0.275 123.042 122.820 -0.088 0.000 1.969 46 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 46 A C 2.506 179.976 177.584 -0.189 0.000 1.169 46 A CA 1.082 53.050 52.037 -0.116 0.000 0.635 46 A CB -0.824 18.131 19.000 -0.076 0.000 0.810 46 A HN 0.354 nan 8.150 nan 0.000 0.445 47 C N -0.135 118.978 119.300 -0.312 0.000 2.413 47 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 47 C C 2.575 177.491 174.990 -0.124 0.000 1.265 47 C CA 1.208 60.050 59.018 -0.294 0.000 1.752 47 C CB -0.720 26.809 27.740 -0.352 0.000 1.998 47 C HN 0.475 nan 8.230 nan 0.000 0.489 48 K N 0.548 120.902 120.400 -0.076 0.000 2.243 48 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 48 K C 1.740 178.311 176.600 -0.049 0.000 1.051 48 K CA 0.768 57.031 56.287 -0.039 0.000 0.970 48 K CB -0.316 32.173 32.500 -0.017 0.000 0.755 48 K HN 0.421 nan 8.250 nan 0.000 0.465 49 I N 1.488 122.017 120.570 -0.069 0.000 2.546 49 I HA -0.181 3.989 4.170 -0.000 0.000 0.255 49 I C 2.067 178.126 176.117 -0.096 0.000 1.163 49 I CA 0.700 61.952 61.300 -0.082 0.000 1.457 49 I CB -0.730 37.208 38.000 -0.104 0.000 1.092 49 I HN -0.031 nan 8.210 nan 0.000 0.434 50 I N 0.984 121.496 120.570 -0.097 0.000 2.127 50 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 50 I C 2.495 178.579 176.117 -0.054 0.000 1.075 50 I CA 1.579 62.829 61.300 -0.083 0.000 1.334 50 I CB -1.362 36.587 38.000 -0.085 0.000 1.040 50 I HN 0.354 nan 8.210 nan 0.000 0.405 51 Q N 0.097 119.872 119.800 -0.042 0.000 2.224 51 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 51 Q C 2.037 178.023 176.000 -0.023 0.000 0.970 51 Q CA 0.769 56.558 55.803 -0.023 0.000 0.865 51 Q CB -0.031 28.699 28.738 -0.012 0.000 0.922 51 Q HN 0.493 nan 8.270 nan 0.000 0.445 52 E N 1.006 121.187 120.200 -0.032 0.000 2.051 52 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 52 E C 1.865 178.450 176.600 -0.024 0.000 0.991 52 E CA 0.981 57.365 56.400 -0.026 0.000 0.799 52 E CB 0.112 29.793 29.700 -0.032 0.000 0.748 52 E HN 0.231 nan 8.360 nan 0.000 0.449 53 K N 0.095 120.472 120.400 -0.038 0.000 1.980 53 K HA -0.018 4.302 4.320 -0.000 0.000 0.208 53 K C 1.520 178.110 176.600 -0.016 0.000 1.043 53 K CA 0.777 57.047 56.287 -0.029 0.000 0.938 53 K CB -0.779 31.691 32.500 -0.049 0.000 0.724 53 K HN 0.108 nan 8.250 nan 0.000 0.438 54 T N -0.650 113.892 114.554 -0.020 0.000 2.856 54 T HA 0.466 4.816 4.350 -0.000 0.000 0.283 54 T C 0.229 174.923 174.700 -0.010 0.000 1.008 54 T CA -0.735 61.358 62.100 -0.011 0.000 0.997 54 T CB 1.513 70.376 68.868 -0.009 0.000 0.992 54 T HN 0.286 nan 8.240 nan 0.000 0.454 55 G N 3.947 112.744 108.800 -0.004 0.000 3.263 55 G HA2 0.199 4.159 3.960 -0.000 0.000 0.246 55 G HA3 0.199 4.159 3.960 -0.000 0.000 0.246 55 G C 0.185 175.086 174.900 0.002 0.000 0.982 55 G CA -0.060 45.039 45.100 -0.001 0.000 1.897 55 G HN 0.561 nan 8.290 nan 0.000 0.624 56 Q N 0.776 120.576 119.800 -0.000 0.000 2.306 56 Q HA 0.164 4.504 4.340 -0.000 0.000 0.265 56 Q C 0.076 176.082 176.000 0.009 0.000 1.022 56 Q CA -0.508 55.298 55.803 0.005 0.000 0.853 56 Q CB 1.925 30.664 28.738 0.002 0.000 1.327 56 Q HN 0.737 nan 8.270 nan 0.000 0.449 57 E N 3.279 123.492 120.200 0.023 0.000 2.328 57 E HA 0.041 4.391 4.350 -0.000 0.000 0.265 57 E C -1.732 174.876 176.600 0.014 0.000 1.057 57 E CA -1.400 55.024 56.400 0.040 0.000 0.916 57 E CB 0.592 30.330 29.700 0.065 0.000 0.993 57 E HN 0.239 nan 8.360 nan 0.000 0.446 58 P HA -0.230 nan 4.420 nan 0.000 0.219 58 P C 1.360 178.601 177.300 -0.099 0.000 1.144 58 P CA 0.665 63.712 63.100 -0.088 0.000 0.806 58 P CB 0.133 31.731 31.700 -0.171 0.000 0.771 59 L N 0.751 121.918 121.223 -0.095 0.000 1.948 59 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 59 L C 2.397 179.292 176.870 0.041 0.000 1.074 59 L CA 2.232 57.029 54.840 -0.073 0.000 0.753 59 L CB -1.501 40.562 42.059 0.007 0.000 0.888 59 L HN -0.253 nan 8.230 nan 0.000 0.432 60 K N -0.900 119.525 120.400 0.041 0.000 2.362 60 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 60 K C 1.732 178.353 176.600 0.034 0.000 1.046 60 K CA 1.271 57.584 56.287 0.042 0.000 0.952 60 K CB -0.387 32.133 32.500 0.033 0.000 0.753 60 K HN 0.348 nan 8.250 nan 0.000 0.466 61 V N 0.285 120.220 119.914 0.034 0.000 2.379 61 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 61 V C 1.907 178.025 176.094 0.040 0.000 1.044 61 V CA 1.598 63.912 62.300 0.024 0.000 1.036 61 V CB -0.589 31.240 31.823 0.010 0.000 0.664 61 V HN 0.261 nan 8.190 nan 0.000 0.453 62 F N 1.209 121.110 119.950 -0.083 0.000 2.134 62 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 62 F C 2.273 178.030 175.800 -0.072 0.000 1.097 62 F CA 1.737 59.678 58.000 -0.098 0.000 1.264 62 F CB -0.171 38.764 39.000 -0.107 0.000 1.001 62 F HN -0.025 nan 8.300 nan 0.000 0.479 63 K N 0.441 120.850 120.400 0.016 0.000 1.978 63 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 63 K C 2.117 178.652 176.600 -0.109 0.000 1.049 63 K CA 1.893 58.147 56.287 -0.056 0.000 0.939 63 K CB -0.982 31.532 32.500 0.025 0.000 0.721 63 K HN 0.262 nan 8.250 nan 0.000 0.441 64 Q N 0.146 119.911 119.800 -0.060 0.000 2.112 64 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 64 Q C 1.787 177.735 176.000 -0.087 0.000 0.987 64 Q CA 2.155 57.925 55.803 -0.054 0.000 0.858 64 Q CB -0.435 28.286 28.738 -0.028 0.000 0.905 64 Q HN 0.345 nan 8.270 nan 0.000 0.420 65 A N -0.721 122.022 122.820 -0.129 0.000 1.835 65 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 65 A C 2.264 179.732 177.584 -0.194 0.000 1.199 65 A CA 1.867 53.812 52.037 -0.152 0.000 0.615 65 A CB -1.138 17.752 19.000 -0.183 0.000 0.838 65 A HN 0.273 nan 8.150 nan 0.000 0.444 66 V N 0.128 119.822 119.914 -0.366 0.000 2.332 66 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 66 V C 2.591 178.603 176.094 -0.137 0.000 1.055 66 V CA 2.521 64.633 62.300 -0.312 0.000 1.038 66 V CB -0.865 30.649 31.823 -0.515 0.000 0.651 66 V HN 0.710 nan 8.190 nan 0.000 0.450 67 E N 0.824 120.952 120.200 -0.121 0.000 2.153 67 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 67 E C 1.814 178.397 176.600 -0.029 0.000 0.988 67 E CA 1.273 57.640 56.400 -0.055 0.000 0.811 67 E CB -0.244 29.429 29.700 -0.045 0.000 0.746 67 E HN 0.592 nan 8.360 nan 0.000 0.466 68 N N -0.851 117.826 118.700 -0.037 0.000 2.467 68 N HA -0.022 4.718 4.740 -0.000 0.000 0.184 68 N C 0.043 175.550 175.510 -0.005 0.000 1.106 68 N CA 0.468 53.506 53.050 -0.021 0.000 0.892 68 N CB 0.769 39.239 38.487 -0.027 0.000 0.969 68 N HN 0.034 nan 8.380 nan 0.000 0.454 69 V N 0.091 120.013 119.914 0.014 0.000 2.982 69 V HA 0.180 4.300 4.120 -0.000 0.000 0.368 69 V C 0.468 176.656 176.094 0.158 0.000 1.350 69 V CA -0.346 61.999 62.300 0.075 0.000 1.251 69 V CB -0.293 31.597 31.823 0.111 0.000 1.284 69 V HN 0.024 nan 8.190 nan 0.000 0.533 70 K N 3.708 124.167 120.400 0.098 0.000 2.296 70 K HA 0.330 4.650 4.320 -0.000 0.000 0.257 70 K C -2.520 174.152 176.600 0.120 0.000 1.088 70 K CA -2.143 54.209 56.287 0.108 0.000 0.980 70 K CB 1.161 33.690 32.500 0.048 0.000 1.430 70 K HN 0.141 nan 8.250 nan 0.000 0.441 71 P HA -0.091 nan 4.420 nan 0.000 0.257 71 P C -0.138 177.226 177.300 0.106 0.000 1.189 71 P CA 0.314 63.520 63.100 0.178 0.000 0.780 71 P CB 0.850 32.735 31.700 0.309 0.000 0.772 72 R N 3.946 124.489 120.500 0.071 0.000 2.073 72 R HA 0.047 4.387 4.340 -0.000 0.000 0.229 72 R C 0.673 177.006 176.300 0.055 0.000 1.120 72 R CA 1.117 57.248 56.100 0.052 0.000 0.967 72 R CB 0.111 30.432 30.300 0.036 0.000 0.862 72 R HN 0.439 nan 8.270 nan 0.000 0.436 73 M N 0.407 120.042 119.600 0.060 0.000 2.446 73 M HA 0.250 4.730 4.480 -0.000 0.000 0.294 73 M C -1.291 175.053 176.300 0.073 0.000 1.158 73 M CA -0.788 54.549 55.300 0.062 0.000 0.899 73 M CB 2.774 35.404 32.600 0.049 0.000 1.687 73 M HN 0.112 nan 8.290 nan 0.000 0.455 74 E N 0.978 121.226 120.200 0.080 0.000 2.423 74 E HA 0.775 5.125 4.350 -0.000 0.000 0.269 74 E C -1.323 175.320 176.600 0.070 0.000 0.948 74 E CA -1.087 55.364 56.400 0.084 0.000 0.802 74 E CB 2.059 31.823 29.700 0.107 0.000 1.339 74 E HN 0.465 nan 8.360 nan 0.000 0.445 75 V N -0.875 119.075 119.914 0.059 0.000 2.417 75 V HA 0.670 4.790 4.120 -0.000 0.000 0.291 75 V C -0.405 175.713 176.094 0.039 0.000 1.024 75 V CA -0.869 61.455 62.300 0.040 0.000 0.861 75 V CB 0.936 32.766 31.823 0.012 0.000 0.985 75 V HN 0.631 nan 8.190 nan 0.000 0.436 76 R N 2.530 123.050 120.500 0.034 0.000 2.832 76 R HA 0.726 5.066 4.340 -0.000 0.000 0.271 76 R C -0.544 175.736 176.300 -0.033 0.000 0.996 76 R CA -0.706 55.403 56.100 0.016 0.000 0.977 76 R CB 2.301 32.631 30.300 0.049 0.000 1.168 76 R HN 0.785 nan 8.270 nan 0.000 0.482 77 S N 1.072 116.739 115.700 -0.054 0.000 2.508 77 S HA 0.478 4.948 4.470 -0.000 0.000 0.284 77 S C -0.364 174.141 174.600 -0.159 0.000 1.192 77 S CA -0.664 57.490 58.200 -0.078 0.000 1.070 77 S CB 1.418 64.585 63.200 -0.055 0.000 1.004 77 S HN 0.414 nan 8.310 nan 0.000 0.493 78 R N 1.129 121.524 120.500 -0.176 0.000 2.707 78 R HA 0.404 4.744 4.340 -0.000 0.000 0.272 78 R C -1.353 174.803 176.300 -0.241 0.000 1.011 78 R CA -0.815 55.122 56.100 -0.272 0.000 0.893 78 R CB 1.126 31.163 30.300 -0.439 0.000 1.233 78 R HN 0.468 nan 8.270 nan 0.000 0.464 79 R N 1.386 121.739 120.500 -0.246 0.000 2.486 79 R HA 0.386 4.726 4.340 -0.000 0.000 0.286 79 R C -0.638 175.482 176.300 -0.299 0.000 0.999 79 R CA -0.436 55.515 56.100 -0.247 0.000 0.993 79 R CB 1.631 31.830 30.300 -0.170 0.000 1.084 79 R HN 0.456 nan 8.270 nan 0.000 0.487 80 V N -1.131 118.575 119.914 -0.347 0.000 2.554 80 V HA 0.419 4.539 4.120 -0.000 0.000 0.258 80 V C 0.618 176.579 176.094 -0.220 0.000 0.919 80 V CA -0.109 61.991 62.300 -0.333 0.000 0.910 80 V CB 0.753 32.289 31.823 -0.478 0.000 1.100 80 V HN 0.916 nan 8.190 nan 0.000 0.491 81 G N 0.937 109.646 108.800 -0.151 0.000 2.143 81 G HA2 0.175 4.135 3.960 -0.000 0.000 0.249 81 G HA3 0.175 4.135 3.960 -0.000 0.000 0.249 81 G C 1.220 176.070 174.900 -0.084 0.000 0.981 81 G CA 0.568 45.611 45.100 -0.095 0.000 0.665 81 G HN 2.514 nan 8.290 nan 0.000 0.528 82 G N -2.347 106.389 108.800 -0.108 0.000 2.198 82 G HA2 0.451 4.411 3.960 -0.000 0.000 0.156 82 G HA3 0.451 4.411 3.960 -0.000 0.000 0.156 82 G C 0.271 175.114 174.900 -0.096 0.000 1.012 82 G CA 1.022 46.072 45.100 -0.083 0.000 0.692 82 G HN 2.246 nan 8.290 nan 0.000 0.492 83 A N -0.046 122.676 122.820 -0.163 0.000 2.386 83 A HA 0.783 5.103 4.320 -0.000 0.000 0.311 83 A C -0.645 176.753 177.584 -0.310 0.000 1.068 83 A CA -0.656 51.271 52.037 -0.183 0.000 0.743 83 A CB 1.170 20.082 19.000 -0.147 0.000 1.258 83 A HN 0.138 nan 8.150 nan 0.000 0.429 84 N N 1.369 119.966 118.700 -0.172 0.000 2.425 84 N HA 0.396 5.136 4.740 -0.000 0.000 0.268 84 N C -1.273 174.255 175.510 0.030 0.000 0.991 84 N CA 0.299 53.267 53.050 -0.137 0.000 0.931 84 N CB 0.767 39.214 38.487 -0.066 0.000 1.130 84 N HN 0.671 nan 8.380 nan 0.000 0.493 85 Y N 0.252 120.573 120.300 0.036 0.000 2.453 85 Y HA 0.243 4.793 4.550 0.000 0.000 0.326 85 Y C 0.821 176.683 175.900 -0.063 0.000 1.186 85 Y CA -1.079 57.058 58.100 0.062 0.000 1.200 85 Y CB 1.497 40.175 38.460 0.364 0.000 1.247 85 Y HN 0.144 nan 8.280 nan 0.000 0.482 86 Q N 2.291 122.073 119.800 -0.031 0.000 2.771 86 Q HA 0.223 4.563 4.340 -0.000 0.000 0.239 86 Q C -0.964 175.014 176.000 -0.037 0.000 1.231 86 Q CA -0.344 55.410 55.803 -0.083 0.000 1.056 86 Q CB 0.649 29.284 28.738 -0.173 0.000 1.284 86 Q HN 0.366 nan 8.270 nan 0.000 0.558 87 V N 4.926 124.864 119.914 0.040 0.000 2.461 87 V HA 0.287 4.407 4.120 -0.000 0.000 0.275 87 V C -1.887 174.234 176.094 0.045 0.000 1.047 87 V CA -1.229 61.106 62.300 0.059 0.000 0.955 87 V CB 1.064 32.927 31.823 0.067 0.000 0.988 87 V HN 0.444 nan 8.190 nan 0.000 0.471 88 P HA 0.711 nan 4.420 nan 0.000 0.290 88 P C -1.026 176.328 177.300 0.089 0.000 1.283 88 P CA -0.700 62.435 63.100 0.058 0.000 0.869 88 P CB 1.957 33.677 31.700 0.032 0.000 1.100 89 M N -1.781 117.878 119.600 0.098 0.000 3.043 89 M HA 0.378 4.858 4.480 -0.000 0.000 0.264 89 M C -1.208 175.149 176.300 0.094 0.000 0.969 89 M CA -0.987 54.378 55.300 0.109 0.000 0.785 89 M CB 0.848 33.548 32.600 0.167 0.000 1.634 89 M HN -0.013 nan 8.290 nan 0.000 0.560 90 E N 1.058 121.304 120.200 0.077 0.000 2.461 90 E HA 0.390 4.740 4.350 -0.000 0.000 0.263 90 E C -0.335 176.305 176.600 0.066 0.000 1.143 90 E CA -0.166 56.270 56.400 0.061 0.000 0.994 90 E CB 0.403 30.129 29.700 0.044 0.000 0.973 90 E HN 0.429 nan 8.360 nan 0.000 0.457 91 V N -0.006 119.942 119.914 0.056 0.000 3.267 91 V HA 0.400 4.520 4.120 -0.000 0.000 0.317 91 V C 0.186 176.299 176.094 0.031 0.000 1.131 91 V CA -1.057 61.274 62.300 0.051 0.000 1.031 91 V CB 1.785 33.641 31.823 0.054 0.000 1.159 91 V HN 0.600 nan 8.190 nan 0.000 0.454 92 S N 1.333 117.045 115.700 0.021 0.000 2.525 92 S HA 0.349 4.819 4.470 -0.000 0.000 0.278 92 S C -1.263 173.339 174.600 0.004 0.000 1.234 92 S CA -1.401 56.803 58.200 0.007 0.000 1.058 92 S CB 1.284 64.484 63.200 -0.000 0.000 0.983 92 S HN 0.618 nan 8.310 nan 0.000 0.495 93 P HA -0.190 nan 4.420 nan 0.000 0.216 93 P C 1.025 178.324 177.300 -0.002 0.000 1.157 93 P CA 1.410 64.512 63.100 0.004 0.000 0.880 93 P CB 0.057 31.759 31.700 0.003 0.000 0.791 94 R N -0.429 120.067 120.500 -0.007 0.000 2.081 94 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 94 R C 2.778 179.062 176.300 -0.027 0.000 1.131 94 R CA 1.355 57.447 56.100 -0.013 0.000 0.960 94 R CB -0.608 29.684 30.300 -0.014 0.000 0.856 94 R HN 0.144 nan 8.270 nan 0.000 0.436 95 R N 1.244 121.727 120.500 -0.029 0.000 2.070 95 R HA -0.163 4.177 4.340 -0.000 0.000 0.233 95 R C 2.230 178.491 176.300 -0.066 0.000 1.137 95 R CA 1.754 57.824 56.100 -0.050 0.000 0.945 95 R CB -0.032 30.248 30.300 -0.032 0.000 0.845 95 R HN 0.292 nan 8.270 nan 0.000 0.430 96 Q N 0.051 119.834 119.800 -0.027 0.000 2.112 96 Q HA -0.304 4.036 4.340 -0.000 0.000 0.206 96 Q C 2.202 178.188 176.000 -0.022 0.000 0.987 96 Q CA 2.133 57.932 55.803 -0.007 0.000 0.858 96 Q CB -0.220 28.533 28.738 0.024 0.000 0.905 96 Q HN 0.504 nan 8.270 nan 0.000 0.420 97 Q N 0.407 120.194 119.800 -0.021 0.000 2.050 97 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 97 Q C 2.058 178.033 176.000 -0.043 0.000 0.980 97 Q CA 1.770 57.564 55.803 -0.015 0.000 0.840 97 Q CB 0.071 28.808 28.738 -0.001 0.000 0.898 97 Q HN 0.262 nan 8.270 nan 0.000 0.424 98 S N 0.876 116.529 115.700 -0.079 0.000 2.351 98 S HA -0.163 4.307 4.470 -0.000 0.000 0.220 98 S C 1.938 176.400 174.600 -0.229 0.000 1.035 98 S CA 1.401 59.526 58.200 -0.125 0.000 1.031 98 S CB -0.464 62.658 63.200 -0.129 0.000 0.928 98 S HN 0.365 nan 8.310 nan 0.000 0.433 99 L N 1.291 122.300 121.223 -0.357 0.000 2.012 99 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 99 L C 2.820 179.356 176.870 -0.557 0.000 1.073 99 L CA 1.266 55.631 54.840 -0.792 0.000 0.748 99 L CB -0.975 40.430 42.059 -1.090 0.000 0.891 99 L HN 0.339 nan 8.230 nan 0.000 0.431 100 A N 0.716 123.462 122.820 -0.123 0.000 1.848 100 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 100 A C 2.207 179.865 177.584 0.123 0.000 1.220 100 A CA 2.056 54.175 52.037 0.136 0.000 0.645 100 A CB -1.137 17.909 19.000 0.077 0.000 0.842 100 A HN 0.345 nan 8.150 nan 0.000 0.451 101 L N -1.043 120.233 121.223 0.088 0.000 2.010 101 L HA -0.327 4.013 4.340 -0.000 0.000 0.219 101 L C 2.848 179.772 176.870 0.091 0.000 1.077 101 L CA 2.335 57.302 54.840 0.212 0.000 0.773 101 L CB -0.661 41.513 42.059 0.190 0.000 0.892 101 L HN 0.543 nan 8.230 nan 0.000 0.436 102 R N -0.539 119.922 120.500 -0.066 0.000 2.088 102 R HA -0.225 4.115 4.340 -0.000 0.000 0.232 102 R C 2.334 178.638 176.300 0.006 0.000 1.136 102 R CA 2.177 58.197 56.100 -0.133 0.000 0.926 102 R CB -0.383 29.747 30.300 -0.283 0.000 0.837 102 R HN 0.335 nan 8.270 nan 0.000 0.429 103 W N 0.913 122.222 121.300 0.015 0.000 2.318 103 W HA -0.236 4.424 4.660 0.000 0.000 0.313 103 W C 2.091 178.641 176.519 0.051 0.000 1.221 103 W CA 0.686 58.045 57.345 0.023 0.000 1.266 103 W CB -0.970 28.501 29.460 0.018 0.000 1.150 103 W HN 0.236 nan 8.180 nan 0.000 0.496 104 L N -0.214 121.209 121.223 0.334 0.000 2.021 104 L HA -0.252 4.088 4.340 -0.000 0.000 0.215 104 L C 2.189 179.226 176.870 0.278 0.000 1.074 104 L CA 1.769 56.796 54.840 0.311 0.000 0.760 104 L CB -1.820 40.504 42.059 0.442 0.000 0.889 104 L HN -0.101 nan 8.230 nan 0.000 0.433 105 V N -0.527 119.492 119.914 0.176 0.000 2.307 105 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 105 V C 2.558 178.704 176.094 0.087 0.000 1.045 105 V CA 1.459 63.797 62.300 0.062 0.000 1.024 105 V CB -0.664 31.081 31.823 -0.130 0.000 0.651 105 V HN 0.498 nan 8.190 nan 0.000 0.449 106 Q N 0.428 120.291 119.800 0.105 0.000 2.061 106 Q HA -0.215 4.125 4.340 -0.000 0.000 0.204 106 Q C 2.453 178.517 176.000 0.106 0.000 0.984 106 Q CA 1.939 57.808 55.803 0.110 0.000 0.846 106 Q CB -0.541 28.298 28.738 0.169 0.000 0.902 106 Q HN 0.652 nan 8.270 nan 0.000 0.421 107 A N 1.266 124.163 122.820 0.128 0.000 1.940 107 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 107 A C 2.335 179.974 177.584 0.093 0.000 1.176 107 A CA 1.591 53.684 52.037 0.093 0.000 0.631 107 A CB -0.774 18.280 19.000 0.090 0.000 0.814 107 A HN 0.413 nan 8.150 nan 0.000 0.446 108 A N 0.191 123.083 122.820 0.121 0.000 1.972 108 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 108 A C 1.668 179.306 177.584 0.090 0.000 1.169 108 A CA 1.697 53.808 52.037 0.123 0.000 0.635 108 A CB -0.491 18.608 19.000 0.165 0.000 0.810 108 A HN 0.535 nan 8.150 nan 0.000 0.446 109 N N -0.281 118.464 118.700 0.075 0.000 2.461 109 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 109 N C 1.459 176.995 175.510 0.044 0.000 1.134 109 N CA 0.640 53.723 53.050 0.054 0.000 0.878 109 N CB -0.062 38.452 38.487 0.045 0.000 0.972 109 N HN 0.682 nan 8.380 nan 0.000 0.456 110 Q N -0.082 119.746 119.800 0.046 0.000 2.302 110 Q HA 0.137 4.477 4.340 -0.000 0.000 0.202 110 Q C 0.356 176.370 176.000 0.023 0.000 0.936 110 Q CA 0.316 56.138 55.803 0.031 0.000 0.886 110 Q CB 0.429 29.184 28.738 0.028 0.000 0.986 110 Q HN 0.232 nan 8.270 nan 0.000 0.487 111 R N 1.927 122.445 120.500 0.030 0.000 2.694 111 R HA 0.012 4.352 4.340 -0.000 0.000 0.268 111 R C -1.558 174.748 176.300 0.011 0.000 1.061 111 R CA -0.811 55.299 56.100 0.017 0.000 1.133 111 R CB 0.142 30.458 30.300 0.027 0.000 1.020 111 R HN 0.067 nan 8.270 nan 0.000 0.475 112 P HA -0.025 nan 4.420 nan 0.000 0.245 112 P C -0.686 176.612 177.300 -0.003 0.000 1.212 112 P CA 0.513 63.610 63.100 -0.006 0.000 0.774 112 P CB 0.373 32.062 31.700 -0.017 0.000 0.999 113 E N 0.966 121.164 120.200 -0.003 0.000 2.437 113 E HA -0.010 4.340 4.350 -0.000 0.000 0.263 113 E C 1.327 177.945 176.600 0.030 0.000 1.030 113 E CA 0.205 56.612 56.400 0.012 0.000 0.934 113 E CB 0.939 30.663 29.700 0.039 0.000 0.943 113 E HN 0.222 nan 8.360 nan 0.000 0.444 114 R N 1.123 121.643 120.500 0.034 0.000 2.052 114 R HA 0.040 4.380 4.340 -0.000 0.000 0.224 114 R C 0.451 176.777 176.300 0.044 0.000 1.165 114 R CA 0.446 56.567 56.100 0.034 0.000 0.939 114 R CB -0.074 30.243 30.300 0.029 0.000 0.834 114 R HN 0.262 nan 8.270 nan 0.000 0.435 115 R N 1.259 121.791 120.500 0.053 0.000 2.389 115 R HA 0.158 4.498 4.340 -0.000 0.000 0.295 115 R C 0.856 177.199 176.300 0.071 0.000 1.075 115 R CA 0.086 56.220 56.100 0.057 0.000 1.005 115 R CB 0.595 30.928 30.300 0.055 0.000 0.987 115 R HN 0.341 nan 8.270 nan 0.000 0.452 116 A N 3.236 126.097 122.820 0.068 0.000 1.986 116 A HA -0.246 4.074 4.320 -0.000 0.000 0.220 116 A C 2.091 179.736 177.584 0.102 0.000 1.171 116 A CA 2.109 54.196 52.037 0.083 0.000 0.640 116 A CB -0.405 18.640 19.000 0.074 0.000 0.811 116 A HN 0.815 nan 8.150 nan 0.000 0.451 117 A N 0.002 122.875 122.820 0.088 0.000 1.851 117 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 117 A C 2.379 180.009 177.584 0.078 0.000 1.195 117 A CA 2.691 54.775 52.037 0.080 0.000 0.622 117 A CB -1.413 17.620 19.000 0.056 0.000 0.831 117 A HN 1.231 nan 8.150 nan 0.000 0.444 118 V N -1.714 118.255 119.914 0.091 0.000 2.490 118 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 118 V C 2.213 178.442 176.094 0.226 0.000 1.061 118 V CA 1.981 64.361 62.300 0.133 0.000 1.064 118 V CB -1.053 30.894 31.823 0.206 0.000 0.670 118 V HN 0.533 nan 8.190 nan 0.000 0.461 119 R N 0.533 121.140 120.500 0.178 0.000 2.070 119 R HA 0.016 4.356 4.340 -0.000 0.000 0.233 119 R C 2.420 178.825 176.300 0.175 0.000 1.137 119 R CA 2.137 58.339 56.100 0.171 0.000 0.945 119 R CB -0.618 29.756 30.300 0.123 0.000 0.845 119 R HN 0.482 nan 8.270 nan 0.000 0.430 120 I N 1.071 121.746 120.570 0.174 0.000 2.163 120 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 120 I C 2.730 178.936 176.117 0.147 0.000 1.085 120 I CA 1.323 62.753 61.300 0.217 0.000 1.347 120 I CB -0.654 37.516 38.000 0.284 0.000 1.044 120 I HN 0.209 nan 8.210 nan 0.000 0.408 121 A N 0.759 123.622 122.820 0.071 0.000 1.829 121 A HA -0.301 4.019 4.320 -0.000 0.000 0.216 121 A C 2.098 179.667 177.584 -0.024 0.000 1.207 121 A CA 2.200 54.216 52.037 -0.035 0.000 0.622 121 A CB -1.444 17.467 19.000 -0.149 0.000 0.846 121 A HN 0.445 nan 8.150 nan 0.000 0.447 122 H N -1.134 117.960 119.070 0.039 0.000 2.357 122 H HA -0.176 4.380 4.556 -0.000 0.000 0.296 122 H C 2.156 177.506 175.328 0.037 0.000 1.108 122 H CA 1.962 58.029 56.048 0.032 0.000 1.273 122 H CB -0.040 29.740 29.762 0.029 0.000 1.367 122 H HN 0.611 nan 8.280 nan 0.000 0.498 123 E N 0.753 121.058 120.200 0.174 0.000 2.077 123 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 123 E C 2.053 178.707 176.600 0.090 0.000 0.989 123 E CA 0.834 57.309 56.400 0.126 0.000 0.800 123 E CB -0.293 29.492 29.700 0.143 0.000 0.746 123 E HN 0.448 nan 8.360 nan 0.000 0.452 124 L N -0.547 120.725 121.223 0.082 0.000 2.083 124 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 124 L C 2.347 179.229 176.870 0.020 0.000 1.083 124 L CA 1.063 55.929 54.840 0.044 0.000 0.752 124 L CB -0.315 41.773 42.059 0.049 0.000 0.899 124 L HN 0.247 nan 8.230 nan 0.000 0.433 125 M N -0.373 119.242 119.600 0.025 0.000 2.064 125 M HA -0.195 4.285 4.480 -0.000 0.000 0.260 125 M C 1.792 178.106 176.300 0.024 0.000 1.073 125 M CA 1.782 57.093 55.300 0.018 0.000 1.124 125 M CB -0.485 32.128 32.600 0.022 0.000 1.326 125 M HN 0.041 nan 8.290 nan 0.000 0.410 126 D N 0.147 120.572 120.400 0.042 0.000 2.182 126 D HA -0.102 4.538 4.640 -0.000 0.000 0.201 126 D C 1.947 178.255 176.300 0.013 0.000 0.986 126 D CA 1.579 55.597 54.000 0.030 0.000 0.847 126 D CB -0.316 40.507 40.800 0.038 0.000 0.942 126 D HN 0.375 nan 8.370 nan 0.000 0.467 127 A N 0.919 123.747 122.820 0.013 0.000 1.841 127 A HA 0.036 4.356 4.320 -0.000 0.000 0.214 127 A C 2.309 179.882 177.584 -0.018 0.000 1.195 127 A CA 2.084 54.119 52.037 -0.003 0.000 0.611 127 A CB -1.003 17.996 19.000 -0.001 0.000 0.835 127 A HN 0.216 nan 8.150 nan 0.000 0.443 128 A N -0.270 122.536 122.820 -0.023 0.000 1.940 128 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 128 A C 2.026 179.600 177.584 -0.016 0.000 1.176 128 A CA 1.986 54.006 52.037 -0.028 0.000 0.631 128 A CB -0.597 18.387 19.000 -0.026 0.000 0.814 128 A HN 0.736 nan 8.150 nan 0.000 0.446 129 E N -1.086 119.109 120.200 -0.008 0.000 2.012 129 E HA 0.015 4.365 4.350 -0.000 0.000 0.197 129 E C 1.187 177.782 176.600 -0.008 0.000 1.007 129 E CA 1.472 57.869 56.400 -0.005 0.000 0.816 129 E CB -0.231 29.470 29.700 0.002 0.000 0.762 129 E HN 0.663 nan 8.360 nan 0.000 0.451 130 G N 0.272 109.066 108.800 -0.010 0.000 3.136 130 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.221 130 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.221 130 G C -0.229 174.660 174.900 -0.017 0.000 0.961 130 G CA 0.000 45.091 45.100 -0.015 0.000 0.983 130 G HN 0.173 nan 8.290 nan 0.000 0.648 131 K N 0.291 120.682 120.400 -0.015 0.000 2.865 131 K HA 0.503 4.823 4.320 -0.000 0.000 0.259 131 K C -0.030 176.563 176.600 -0.013 0.000 1.236 131 K CA -0.003 56.274 56.287 -0.018 0.000 1.024 131 K CB 0.265 32.757 32.500 -0.014 0.000 1.344 131 K HN 0.491 nan 8.250 nan 0.000 0.558 132 G N -0.214 108.575 108.800 -0.018 0.000 2.473 132 G HA2 0.463 4.423 3.960 -0.000 0.000 0.321 132 G HA3 0.463 4.423 3.960 -0.000 0.000 0.321 132 G C 0.831 175.717 174.900 -0.025 0.000 1.200 132 G CA -0.416 44.680 45.100 -0.007 0.000 0.963 132 G HN 0.419 nan 8.290 nan 0.000 0.483 133 G N 0.346 109.140 108.800 -0.010 0.000 2.505 133 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.220 133 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.220 133 G C 1.844 176.704 174.900 -0.066 0.000 1.145 133 G CA 2.017 47.102 45.100 -0.025 0.000 0.761 133 G HN 1.033 nan 8.290 nan 0.000 0.571 134 A N -0.172 122.621 122.820 -0.045 0.000 1.930 134 A HA 0.230 4.550 4.320 -0.000 0.000 0.215 134 A C 2.563 180.022 177.584 -0.208 0.000 1.176 134 A CA 1.474 53.444 52.037 -0.112 0.000 0.632 134 A CB -0.404 18.639 19.000 0.071 0.000 0.819 134 A HN 0.265 nan 8.150 nan 0.000 0.445 135 V N 0.589 120.438 119.914 -0.108 0.000 2.392 135 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 135 V C 2.363 178.361 176.094 -0.160 0.000 1.059 135 V CA 2.364 64.597 62.300 -0.112 0.000 1.051 135 V CB -0.720 31.068 31.823 -0.059 0.000 0.658 135 V HN 0.536 nan 8.190 nan 0.000 0.455 136 K N 0.018 120.326 120.400 -0.153 0.000 2.155 136 K HA -0.111 4.209 4.320 -0.000 0.000 0.203 136 K C 2.167 178.635 176.600 -0.220 0.000 1.052 136 K CA 0.997 57.194 56.287 -0.149 0.000 0.948 136 K CB -0.168 32.268 32.500 -0.107 0.000 0.728 136 K HN 0.464 nan 8.250 nan 0.000 0.448 137 K N 1.086 121.284 120.400 -0.337 0.000 2.211 137 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 137 K C 2.079 178.326 176.600 -0.588 0.000 1.050 137 K CA 0.975 56.971 56.287 -0.484 0.000 0.945 137 K CB 0.044 32.108 32.500 -0.727 0.000 0.732 137 K HN 0.092 nan 8.250 nan 0.000 0.451 138 K N 1.949 122.010 120.400 -0.565 0.000 2.007 138 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 138 K C 1.653 178.135 176.600 -0.196 0.000 1.047 138 K CA 1.426 57.471 56.287 -0.403 0.000 0.937 138 K CB 0.086 32.439 32.500 -0.245 0.000 0.718 138 K HN 0.080 nan 8.250 nan 0.000 0.438 139 E N 0.728 120.835 120.200 -0.155 0.000 2.171 139 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 139 E C 1.706 178.250 176.600 -0.093 0.000 0.997 139 E CA 1.441 57.783 56.400 -0.096 0.000 0.810 139 E CB -0.119 29.531 29.700 -0.082 0.000 0.738 139 E HN 0.403 nan 8.360 nan 0.000 0.467 140 D N 0.403 120.727 120.400 -0.127 0.000 2.078 140 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 140 D C 1.976 178.230 176.300 -0.078 0.000 0.990 140 D CA 1.059 54.997 54.000 -0.104 0.000 0.827 140 D CB -0.050 40.671 40.800 -0.131 0.000 0.975 140 D HN -0.027 nan 8.370 nan 0.000 0.451 141 V N 0.947 120.806 119.914 -0.092 0.000 2.343 141 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 141 V C 2.380 178.471 176.094 -0.006 0.000 1.051 141 V CA 1.928 64.213 62.300 -0.026 0.000 1.036 141 V CB -0.583 31.253 31.823 0.022 0.000 0.654 141 V HN 0.287 nan 8.190 nan 0.000 0.451 142 E N -0.065 120.125 120.200 -0.017 0.000 2.118 142 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 142 E C 2.449 179.044 176.600 -0.008 0.000 0.992 142 E CA 1.116 57.515 56.400 -0.002 0.000 0.804 142 E CB -0.206 29.490 29.700 -0.007 0.000 0.741 142 E HN 0.572 nan 8.360 nan 0.000 0.458 143 R N 0.211 120.698 120.500 -0.021 0.000 2.096 143 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 143 R C 2.446 178.736 176.300 -0.016 0.000 1.139 143 R CA 1.666 57.753 56.100 -0.020 0.000 0.952 143 R CB -0.241 30.042 30.300 -0.028 0.000 0.854 143 R HN 0.176 nan 8.270 nan 0.000 0.436 144 M N 0.415 120.006 119.600 -0.016 0.000 2.106 144 M HA -0.172 4.308 4.480 -0.000 0.000 0.259 144 M C 2.423 178.716 176.300 -0.012 0.000 1.068 144 M CA 1.873 57.163 55.300 -0.017 0.000 1.100 144 M CB -1.368 31.225 32.600 -0.011 0.000 1.351 144 M HN 0.222 nan 8.290 nan 0.000 0.404 145 A N 0.718 123.540 122.820 0.002 0.000 1.837 145 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 145 A C 2.104 179.691 177.584 0.005 0.000 1.210 145 A CA 1.868 53.912 52.037 0.011 0.000 0.632 145 A CB -0.804 18.209 19.000 0.022 0.000 0.843 145 A HN 0.477 nan 8.150 nan 0.000 0.448 146 E N -0.049 120.153 120.200 0.003 0.000 2.333 146 E HA -0.052 4.298 4.350 -0.000 0.000 0.198 146 E C 2.172 178.771 176.600 -0.002 0.000 1.007 146 E CA 0.934 57.336 56.400 0.002 0.000 0.845 146 E CB -0.624 29.077 29.700 0.001 0.000 0.766 146 E HN 0.573 nan 8.360 nan 0.000 0.507 147 A N 2.118 124.932 122.820 -0.009 0.000 1.824 147 A HA -0.189 4.131 4.320 -0.000 0.000 0.215 147 A C 1.589 179.165 177.584 -0.014 0.000 1.209 147 A CA 1.551 53.579 52.037 -0.015 0.000 0.614 147 A CB -0.703 18.281 19.000 -0.026 0.000 0.852 147 A HN 0.188 nan 8.150 nan 0.000 0.447 148 N N -0.332 118.349 118.700 -0.031 0.000 2.466 148 N HA 0.072 4.812 4.740 -0.000 0.000 0.211 148 N C 1.123 176.645 175.510 0.020 0.000 1.256 148 N CA 0.104 53.133 53.050 -0.035 0.000 0.840 148 N CB -0.228 38.175 38.487 -0.141 0.000 1.079 148 N HN 0.528 nan 8.380 nan 0.000 0.466 149 R N 0.773 121.281 120.500 0.013 0.000 2.200 149 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 149 R C 1.608 177.905 176.300 -0.005 0.000 1.127 149 R CA 1.175 57.279 56.100 0.006 0.000 0.989 149 R CB -0.067 30.236 30.300 0.005 0.000 0.869 149 R HN 0.300 nan 8.270 nan 0.000 0.459 150 A N -0.097 122.740 122.820 0.029 0.000 1.972 150 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 150 A C 1.351 178.840 177.584 -0.158 0.000 1.169 150 A CA 1.020 53.059 52.037 0.003 0.000 0.635 150 A CB -0.482 18.553 19.000 0.058 0.000 0.810 150 A HN 0.459 nan 8.150 nan 0.000 0.446 151 Y N -0.565 119.521 120.300 -0.358 0.000 2.529 151 Y HA 0.282 4.832 4.550 -0.000 0.000 0.290 151 Y C 2.338 177.798 175.900 -0.734 0.000 1.177 151 Y CA -0.100 57.583 58.100 -0.696 0.000 1.305 151 Y CB -0.319 37.923 38.460 -0.362 0.000 1.047 151 Y HN 0.323 nan 8.280 nan 0.000 0.522 152 A N -0.280 122.368 122.820 -0.287 0.000 2.239 152 A HA -0.124 4.196 4.320 -0.000 0.000 0.209 152 A C 1.823 179.325 177.584 -0.138 0.000 1.171 152 A CA 0.758 52.716 52.037 -0.131 0.000 0.768 152 A CB -1.187 17.796 19.000 -0.028 0.000 0.790 152 A HN 0.725 nan 8.150 nan 0.000 0.478 153 H N -2.727 116.257 119.070 -0.143 0.000 2.518 153 H HA -0.111 4.445 4.556 -0.000 0.000 0.289 153 H C -0.186 175.046 175.328 -0.160 0.000 1.051 153 H CA 0.778 56.691 56.048 -0.224 0.000 1.280 153 H CB -0.433 29.078 29.762 -0.418 0.000 1.380 153 H HN 0.660 nan 8.280 nan 0.000 0.566 154 Y N 2.067 122.482 120.300 0.191 0.000 2.907 154 Y HA 0.292 4.842 4.550 0.000 0.000 0.332 154 Y C 0.946 176.977 175.900 0.219 0.000 1.211 154 Y CA -0.854 57.383 58.100 0.228 0.000 1.387 154 Y CB 0.411 39.002 38.460 0.219 0.000 1.396 154 Y HN 0.064 nan 8.280 nan 0.000 0.519 155 R N 1.411 122.136 120.500 0.376 0.000 2.307 155 R HA -0.078 4.262 4.340 -0.000 0.000 0.199 155 R C 0.359 177.004 176.300 0.574 0.000 1.000 155 R CA 0.081 56.413 56.100 0.386 0.000 1.023 155 R CB -0.092 30.337 30.300 0.216 0.000 0.908 155 R HN 0.682 nan 8.270 nan 0.000 0.473 156 W N 0.000 121.382 121.300 0.136 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.400 57.345 0.091 0.000 1.226 156 W CB 0.000 29.504 29.460 0.073 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535