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 3d5c_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 -0.123 120.380 120.500 0.004 0.000 2.276 3 R HA 0.085 4.426 4.340 0.000 0.000 0.196 3 R C 1.910 178.212 176.300 0.002 0.000 0.961 3 R CA 0.666 56.770 56.100 0.006 0.000 1.024 3 R CB 0.097 30.401 30.300 0.007 0.000 0.940 3 R HN 0.709 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 0.674 176.972 176.300 -0.003 0.000 1.226 4 R CA 0.516 56.615 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 -0.108 nan 8.270 nan 0.000 0.489 5 R N 0.612 121.110 120.500 -0.004 0.000 2.668 5 R HA 0.118 4.458 4.340 0.000 0.000 0.268 5 R C 1.310 177.606 176.300 -0.007 0.000 1.232 5 R CA 0.325 56.422 56.100 -0.006 0.000 1.166 5 R CB 0.112 30.409 30.300 -0.005 0.000 1.179 5 R HN 0.209 nan 8.270 nan 0.000 0.606 6 R N 0.104 120.599 120.500 -0.009 0.000 2.362 6 R HA 0.275 4.615 4.340 0.000 0.000 0.227 6 R C -0.710 175.584 176.300 -0.009 0.000 0.905 6 R CA 0.685 56.779 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 2.289 125.105 122.820 -0.008 0.000 1.701 7 A HA -0.193 4.127 4.320 0.000 0.000 0.223 7 A C -0.391 177.187 177.584 -0.009 0.000 1.303 7 A CA 0.801 52.834 52.037 -0.007 0.000 0.689 7 A CB -1.104 17.892 19.000 -0.007 0.000 1.177 7 A HN 0.594 nan 8.150 nan 0.000 0.227 8 E N 0.621 120.816 120.200 -0.008 0.000 2.409 8 E HA 0.327 4.677 4.350 0.000 0.000 0.257 8 E C 0.557 177.152 176.600 -0.008 0.000 1.150 8 E CA -0.336 56.059 56.400 -0.008 0.000 0.942 8 E CB 0.602 30.298 29.700 -0.007 0.000 0.979 8 E HN 0.567 nan 8.360 nan 0.000 0.447 9 V N 1.935 121.844 119.914 -0.008 0.000 2.637 9 V HA 0.019 4.139 4.120 0.000 0.000 0.296 9 V C 0.746 176.835 176.094 -0.007 0.000 1.046 9 V CA -0.020 62.274 62.300 -0.009 0.000 1.066 9 V CB 0.731 32.549 31.823 -0.008 0.000 0.968 9 V HN 0.563 nan 8.190 nan 0.000 0.483 10 R N 3.452 123.947 120.500 -0.009 0.000 2.402 10 R HA 0.078 4.418 4.340 0.000 0.000 0.331 10 R C 0.178 176.475 176.300 -0.005 0.000 1.040 10 R CA -0.434 55.661 56.100 -0.008 0.000 0.980 10 R CB 0.120 30.413 30.300 -0.011 0.000 0.967 10 R HN 0.721 nan 8.270 nan 0.000 0.440 11 Q N 5.680 125.479 119.800 -0.002 0.000 2.325 11 Q HA 0.063 4.403 4.340 0.000 0.000 0.256 11 Q C -0.293 175.708 176.000 0.002 0.000 1.142 11 Q CA 0.023 55.827 55.803 0.001 0.000 0.902 11 Q CB 0.210 28.950 28.738 0.003 0.000 1.350 11 Q HN 0.580 nan 8.270 nan 0.000 0.449 12 L N 0.750 121.974 121.223 0.003 0.000 2.475 12 L HA 0.357 4.697 4.340 0.000 0.000 0.250 12 L C 0.203 177.078 176.870 0.009 0.000 1.224 12 L CA -0.844 53.997 54.840 0.003 0.000 0.821 12 L CB 0.458 42.517 42.059 -0.000 0.000 1.141 12 L HN 0.569 nan 8.230 nan 0.000 0.494 13 Q N 1.118 120.925 119.800 0.011 0.000 2.314 13 Q HA 0.377 4.717 4.340 0.000 0.000 0.257 13 Q C -2.332 173.684 176.000 0.026 0.000 0.975 13 Q CA -1.949 53.865 55.803 0.018 0.000 0.933 13 Q CB 0.958 29.707 28.738 0.019 0.000 1.195 13 Q HN 0.470 nan 8.270 nan 0.000 0.426 14 P HA -0.142 nan 4.420 nan 0.000 0.267 14 P C -0.658 176.678 177.300 0.060 0.000 1.195 14 P CA 0.065 63.191 63.100 0.043 0.000 0.773 14 P CB 0.426 32.152 31.700 0.044 0.000 0.837 15 D N 1.119 121.567 120.400 0.080 0.000 2.548 15 D HA -0.094 4.546 4.640 0.000 0.000 0.231 15 D C 0.507 176.888 176.300 0.135 0.000 1.142 15 D CA 0.683 54.760 54.000 0.127 0.000 0.866 15 D CB 0.339 41.251 40.800 0.185 0.000 1.190 15 D HN 0.237 nan 8.370 nan 0.000 0.469 16 L N 2.995 124.313 121.223 0.159 0.000 2.741 16 L HA 0.128 4.468 4.340 0.000 0.000 0.237 16 L C 0.949 177.873 176.870 0.090 0.000 1.178 16 L CA -0.314 54.591 54.840 0.109 0.000 0.973 16 L CB 0.274 42.389 42.059 0.094 0.000 1.255 16 L HN 0.268 nan 8.230 nan 0.000 0.498 17 V N -2.707 117.293 119.914 0.142 0.000 3.151 17 V HA 0.021 4.141 4.120 0.000 0.000 0.235 17 V C 1.001 177.023 176.094 -0.120 0.000 1.501 17 V CA 0.269 62.563 62.300 -0.010 0.000 1.211 17 V CB 0.398 32.194 31.823 -0.046 0.000 1.049 17 V HN 0.199 nan 8.190 nan 0.000 0.455 18 Y N 0.824 121.183 120.300 0.098 0.000 2.483 18 Y HA 0.569 5.119 4.550 0.000 0.000 0.258 18 Y C 1.729 177.664 175.900 0.057 0.000 1.083 18 Y CA 0.491 58.636 58.100 0.076 0.000 1.283 18 Y CB 0.850 39.372 38.460 0.103 0.000 1.178 18 Y HN 0.284 nan 8.280 nan 0.000 0.515 19 G N 1.420 110.340 108.800 0.200 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 -0.826 174.142 174.900 0.114 0.000 1.122 19 G CA 0.207 45.379 45.100 0.122 0.000 0.963 19 G HN 0.324 nan 8.290 nan 0.000 0.500 20 D N -0.303 120.167 120.400 0.116 0.000 2.890 20 D HA 0.343 4.983 4.640 0.000 0.000 0.233 20 D C 1.585 177.920 176.300 0.058 0.000 1.306 20 D CA 0.060 54.111 54.000 0.085 0.000 0.929 20 D CB 1.807 42.662 40.800 0.091 0.000 1.512 20 D HN 0.541 nan 8.370 nan 0.000 0.568 21 V N 2.996 122.940 119.914 0.049 0.000 2.287 21 V HA -0.213 3.907 4.120 0.000 0.000 0.248 21 V C 2.465 178.577 176.094 0.030 0.000 1.053 21 V CA 1.317 63.638 62.300 0.035 0.000 1.027 21 V CB -1.023 30.819 31.823 0.032 0.000 0.646 21 V HN 0.567 nan 8.190 nan 0.000 0.447 22 L N 0.310 121.568 121.223 0.059 0.000 2.089 22 L HA -0.147 4.193 4.340 0.000 0.000 0.213 22 L C 2.431 179.334 176.870 0.055 0.000 1.079 22 L CA 2.197 57.103 54.840 0.109 0.000 0.758 22 L CB -0.597 41.575 42.059 0.189 0.000 0.891 22 L HN 0.231 nan 8.230 nan 0.000 0.433 23 V N -0.643 119.216 119.914 -0.091 0.000 2.270 23 V HA -0.295 3.825 4.120 0.000 0.000 0.245 23 V C 2.599 178.496 176.094 -0.329 0.000 1.043 23 V CA 2.192 64.258 62.300 -0.390 0.000 1.014 23 V CB -1.360 30.298 31.823 -0.276 0.000 0.645 23 V HN 0.725 nan 8.190 nan 0.000 0.447 24 T N -0.587 113.886 114.554 -0.136 0.000 2.833 24 T HA -0.134 4.216 4.350 0.000 0.000 0.269 24 T C 1.946 176.594 174.700 -0.086 0.000 1.054 24 T CA 1.382 63.426 62.100 -0.094 0.000 1.135 24 T CB -0.543 68.314 68.868 -0.018 0.000 0.869 24 T HN 0.477 nan 8.240 nan 0.000 0.466 25 A N 1.224 124.016 122.820 -0.045 0.000 1.883 25 A HA 0.040 4.360 4.320 0.000 0.000 0.217 25 A C 2.034 179.599 177.584 -0.032 0.000 1.186 25 A CA 1.463 53.488 52.037 -0.021 0.000 0.624 25 A CB -1.206 17.808 19.000 0.023 0.000 0.822 25 A HN 0.498 nan 8.150 nan 0.000 0.444 26 F N 0.828 120.670 119.950 -0.181 0.000 2.171 26 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 26 F C 1.955 177.590 175.800 -0.275 0.000 1.090 26 F CA 1.429 59.306 58.000 -0.204 0.000 1.293 26 F CB -0.024 38.791 39.000 -0.307 0.000 1.013 26 F HN 0.146 nan 8.300 nan 0.000 0.486 27 I N 0.710 121.146 120.570 -0.224 0.000 2.208 27 I HA -0.335 3.835 4.170 0.000 0.000 0.245 27 I C 1.971 177.973 176.117 -0.191 0.000 1.097 27 I CA 1.282 62.451 61.300 -0.219 0.000 1.363 27 I CB -1.659 36.243 38.000 -0.165 0.000 1.051 27 I HN 0.242 nan 8.210 nan 0.000 0.413 28 N N 1.454 120.060 118.700 -0.156 0.000 2.104 28 N HA -0.170 4.570 4.740 0.000 0.000 0.190 28 N C 1.669 177.082 175.510 -0.160 0.000 1.024 28 N CA 1.084 54.059 53.050 -0.125 0.000 0.853 28 N CB -0.271 38.162 38.487 -0.090 0.000 1.008 28 N HN 0.404 nan 8.380 nan 0.000 0.424 29 K N 0.972 121.230 120.400 -0.236 0.000 2.097 29 K HA 0.017 4.337 4.320 0.000 0.000 0.206 29 K C 1.926 178.363 176.600 -0.273 0.000 1.049 29 K CA 0.517 56.645 56.287 -0.265 0.000 0.933 29 K CB -0.367 31.917 32.500 -0.360 0.000 0.717 29 K HN 0.222 nan 8.250 nan 0.000 0.442 30 I N 1.204 121.568 120.570 -0.344 0.000 2.493 30 I HA -0.070 4.100 4.170 0.000 0.000 0.254 30 I C 1.498 177.539 176.117 -0.126 0.000 1.160 30 I CA 0.300 61.456 61.300 -0.239 0.000 1.445 30 I CB -0.785 37.085 38.000 -0.217 0.000 1.086 30 I HN 0.223 nan 8.210 nan 0.000 0.433 31 M N 2.758 122.288 119.600 -0.117 0.000 2.390 31 M HA -0.028 4.452 4.480 0.000 0.000 0.353 31 M C -0.137 176.130 176.300 -0.055 0.000 1.623 31 M CA 0.780 56.038 55.300 -0.069 0.000 1.065 31 M CB 0.012 32.575 32.600 -0.062 0.000 2.025 31 M HN 0.073 nan 8.290 nan 0.000 0.461 32 R N 4.294 124.773 120.500 -0.035 0.000 2.387 32 R HA 0.235 4.575 4.340 0.000 0.000 0.314 32 R C -0.474 175.816 176.300 -0.017 0.000 0.958 32 R CA -0.700 55.384 56.100 -0.026 0.000 0.846 32 R CB 0.993 31.282 30.300 -0.019 0.000 1.147 32 R HN 0.747 nan 8.270 nan 0.000 0.447 33 D N 1.802 122.192 120.400 -0.017 0.000 2.837 33 D HA -0.162 4.478 4.640 0.000 0.000 0.230 33 D C 0.580 176.874 176.300 -0.010 0.000 1.152 33 D CA 1.832 55.825 54.000 -0.011 0.000 0.736 33 D CB -1.156 39.640 40.800 -0.006 0.000 1.084 33 D HN 1.093 nan 8.370 nan 0.000 0.429 34 G N 0.129 108.921 108.800 -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 0.144 175.041 174.900 -0.005 0.000 1.067 34 G CA 0.438 45.531 45.100 -0.011 0.000 0.902 34 G HN 0.457 nan 8.290 nan 0.000 0.500 35 K N 0.132 120.529 120.400 -0.004 0.000 2.526 35 K HA 0.238 4.558 4.320 0.000 0.000 0.214 35 K C 1.509 178.114 176.600 0.008 0.000 1.088 35 K CA -0.331 55.959 56.287 0.005 0.000 1.058 35 K CB 0.892 33.397 32.500 0.008 0.000 1.653 35 K HN 0.353 nan 8.250 nan 0.000 0.521 36 K N 1.729 122.134 120.400 0.008 0.000 1.977 36 K HA -0.211 4.109 4.320 0.000 0.000 0.218 36 K C 1.251 177.873 176.600 0.036 0.000 1.051 36 K CA 1.631 57.925 56.287 0.012 0.000 0.953 36 K CB 0.077 32.586 32.500 0.014 0.000 0.727 36 K HN 0.314 nan 8.250 nan 0.000 0.445 37 N N 1.307 120.035 118.700 0.047 0.000 2.133 37 N HA -0.224 4.516 4.740 0.000 0.000 0.193 37 N C 1.842 177.399 175.510 0.078 0.000 1.012 37 N CA 1.356 54.447 53.050 0.070 0.000 0.871 37 N CB -0.426 38.094 38.487 0.056 0.000 1.011 37 N HN 0.209 nan 8.380 nan 0.000 0.435 38 L N 1.181 122.437 121.223 0.056 0.000 1.961 38 L HA -0.101 4.239 4.340 0.000 0.000 0.210 38 L C 2.276 179.188 176.870 0.069 0.000 1.072 38 L CA 2.095 56.970 54.840 0.057 0.000 0.749 38 L CB -1.173 40.909 42.059 0.038 0.000 0.889 38 L HN 0.148 nan 8.230 nan 0.000 0.432 39 A N -0.383 122.466 122.820 0.048 0.000 1.917 39 A HA -0.236 4.084 4.320 0.000 0.000 0.219 39 A C 2.455 180.086 177.584 0.078 0.000 1.182 39 A CA 2.499 54.564 52.037 0.046 0.000 0.633 39 A CB -1.435 17.562 19.000 -0.005 0.000 0.819 39 A HN 0.691 nan 8.150 nan 0.000 0.448 40 A N -0.498 122.370 122.820 0.080 0.000 1.873 40 A HA -0.261 4.059 4.320 0.000 0.000 0.218 40 A C 2.287 179.998 177.584 0.212 0.000 1.193 40 A CA 2.070 54.174 52.037 0.112 0.000 0.629 40 A CB -0.634 18.492 19.000 0.209 0.000 0.826 40 A HN 0.567 nan 8.150 nan 0.000 0.447 41 R N -0.360 120.291 120.500 0.251 0.000 2.080 41 R HA -0.150 4.190 4.340 0.000 0.000 0.236 41 R C 2.102 178.518 176.300 0.193 0.000 1.137 41 R CA 1.983 58.240 56.100 0.263 0.000 0.943 41 R CB -0.549 29.847 30.300 0.160 0.000 0.846 41 R HN 0.611 nan 8.270 nan 0.000 0.431 42 I N 0.271 120.926 120.570 0.142 0.000 2.145 42 I HA -0.352 3.818 4.170 0.000 0.000 0.244 42 I C 2.320 178.523 176.117 0.143 0.000 1.075 42 I CA 1.578 62.953 61.300 0.125 0.000 1.332 42 I CB -0.523 37.545 38.000 0.115 0.000 1.033 42 I HN 0.215 nan 8.210 nan 0.000 0.410 43 F N 1.387 121.321 119.950 -0.027 0.000 2.051 43 F HA -0.247 4.280 4.527 0.000 0.000 0.296 43 F C 2.438 178.162 175.800 -0.127 0.000 1.122 43 F CA 1.406 59.341 58.000 -0.108 0.000 1.201 43 F CB -0.966 37.882 39.000 -0.253 0.000 0.978 43 F HN -0.035 nan 8.300 nan 0.000 0.472 44 Y N 0.673 120.892 120.300 -0.134 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 -0.170 0.000 1.155 44 Y CA 1.020 58.986 58.100 -0.223 0.000 1.203 44 Y CB -0.666 37.786 38.460 -0.013 0.000 0.980 44 Y HN 0.110 nan 8.280 nan 0.000 0.530 45 D N 0.066 120.497 120.400 0.051 0.000 2.104 45 D HA -0.206 4.434 4.640 0.000 0.000 0.194 45 D C 2.258 178.534 176.300 -0.041 0.000 0.994 45 D CA 1.533 55.547 54.000 0.023 0.000 0.830 45 D CB -0.491 40.337 40.800 0.047 0.000 0.959 45 D HN 0.371 nan 8.370 nan 0.000 0.452 46 A N 0.272 123.039 122.820 -0.088 0.000 1.969 46 A HA -0.144 4.176 4.320 0.000 0.000 0.218 46 A C 2.504 179.975 177.584 -0.189 0.000 1.169 46 A CA 1.082 53.049 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 -0.137 118.976 119.300 -0.312 0.000 2.413 47 C HA -0.076 4.384 4.460 0.000 0.000 0.277 47 C C 2.572 177.488 174.990 -0.124 0.000 1.265 47 C CA 1.205 60.047 59.018 -0.295 0.000 1.752 47 C CB -0.719 26.809 27.740 -0.355 0.000 1.998 47 C HN 0.475 nan 8.230 nan 0.000 0.489 48 K N 0.544 120.898 120.400 -0.077 0.000 2.243 48 K HA 0.131 4.451 4.320 0.000 0.000 0.201 48 K C 1.738 178.309 176.600 -0.049 0.000 1.051 48 K CA 0.765 57.028 56.287 -0.039 0.000 0.970 48 K CB -0.311 32.178 32.500 -0.017 0.000 0.755 48 K HN 0.421 nan 8.250 nan 0.000 0.465 49 I N 1.481 122.010 120.570 -0.069 0.000 2.546 49 I HA -0.179 3.991 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 0.696 61.947 61.300 -0.082 0.000 1.457 49 I CB -0.727 37.210 38.000 -0.105 0.000 1.092 49 I HN -0.032 nan 8.210 nan 0.000 0.434 50 I N 0.985 121.497 120.570 -0.097 0.000 2.127 50 I HA -0.289 3.881 4.170 0.000 0.000 0.241 50 I C 2.494 178.579 176.117 -0.054 0.000 1.075 50 I CA 1.582 62.832 61.300 -0.083 0.000 1.334 50 I CB -1.366 36.583 38.000 -0.084 0.000 1.040 50 I HN 0.354 nan 8.210 nan 0.000 0.405 51 Q N 0.099 119.874 119.800 -0.042 0.000 2.224 51 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 51 Q C 2.040 178.027 176.000 -0.023 0.000 0.970 51 Q CA 0.774 56.563 55.803 -0.023 0.000 0.865 51 Q CB -0.033 28.697 28.738 -0.012 0.000 0.922 51 Q HN 0.493 nan 8.270 nan 0.000 0.445 52 E N 1.004 121.186 120.200 -0.031 0.000 2.051 52 E HA -0.150 4.200 4.350 0.000 0.000 0.192 52 E C 1.866 178.451 176.600 -0.024 0.000 0.991 52 E CA 0.983 57.367 56.400 -0.026 0.000 0.799 52 E CB 0.110 29.791 29.700 -0.032 0.000 0.748 52 E HN 0.230 nan 8.360 nan 0.000 0.449 53 K N 0.093 120.471 120.400 -0.037 0.000 1.980 53 K HA -0.018 4.302 4.320 0.000 0.000 0.208 53 K C 1.518 178.109 176.600 -0.016 0.000 1.043 53 K CA 0.775 57.045 56.287 -0.028 0.000 0.938 53 K CB -0.777 31.694 32.500 -0.048 0.000 0.724 53 K HN 0.107 nan 8.250 nan 0.000 0.438 54 T N -0.644 113.899 114.554 -0.019 0.000 2.856 54 T HA 0.466 4.816 4.350 0.000 0.000 0.283 54 T C 0.227 174.921 174.700 -0.010 0.000 1.008 54 T CA -0.735 61.359 62.100 -0.011 0.000 0.997 54 T CB 1.509 70.372 68.868 -0.008 0.000 0.992 54 T HN 0.286 nan 8.240 nan 0.000 0.454 55 G N 3.958 112.755 108.800 -0.004 0.000 3.263 55 G HA2 0.198 4.158 3.960 0.000 0.000 0.246 55 G HA3 0.198 4.158 3.960 0.000 0.000 0.246 55 G C 0.183 175.084 174.900 0.002 0.000 0.982 55 G CA -0.056 45.043 45.100 -0.001 0.000 1.897 55 G HN 0.560 nan 8.290 nan 0.000 0.624 56 Q N 0.769 120.569 119.800 -0.000 0.000 2.345 56 Q HA 0.164 4.504 4.340 0.000 0.000 0.268 56 Q C 0.071 176.077 176.000 0.009 0.000 1.054 56 Q CA -0.509 55.297 55.803 0.005 0.000 0.835 56 Q CB 1.935 30.674 28.738 0.002 0.000 1.339 56 Q HN 0.737 nan 8.270 nan 0.000 0.447 57 E N 3.269 123.482 120.200 0.023 0.000 2.328 57 E HA 0.043 4.393 4.350 0.000 0.000 0.265 57 E C -1.734 174.874 176.600 0.013 0.000 1.057 57 E CA -1.407 55.017 56.400 0.040 0.000 0.916 57 E CB 0.603 30.341 29.700 0.064 0.000 0.993 57 E HN 0.239 nan 8.360 nan 0.000 0.446 58 P HA -0.229 nan 4.420 nan 0.000 0.219 58 P C 1.361 178.602 177.300 -0.099 0.000 1.144 58 P CA 0.661 63.708 63.100 -0.088 0.000 0.806 58 P CB 0.134 31.731 31.700 -0.171 0.000 0.771 59 L N 0.764 121.929 121.223 -0.096 0.000 1.948 59 L HA -0.099 4.241 4.340 0.000 0.000 0.212 59 L C 2.398 179.292 176.870 0.041 0.000 1.074 59 L CA 2.232 57.027 54.840 -0.074 0.000 0.753 59 L CB -1.505 40.558 42.059 0.006 0.000 0.888 59 L HN -0.253 nan 8.230 nan 0.000 0.432 60 K N -0.898 119.527 120.400 0.041 0.000 2.362 60 K HA -0.040 4.280 4.320 0.000 0.000 0.200 60 K C 1.732 178.352 176.600 0.034 0.000 1.046 60 K CA 1.281 57.594 56.287 0.042 0.000 0.952 60 K CB -0.389 32.131 32.500 0.033 0.000 0.753 60 K HN 0.350 nan 8.250 nan 0.000 0.466 61 V N 0.265 120.199 119.914 0.034 0.000 2.379 61 V HA -0.159 3.961 4.120 0.000 0.000 0.245 61 V C 1.902 178.021 176.094 0.041 0.000 1.044 61 V CA 1.584 63.898 62.300 0.024 0.000 1.036 61 V CB -0.585 31.244 31.823 0.010 0.000 0.664 61 V HN 0.261 nan 8.190 nan 0.000 0.453 62 F N 1.208 121.108 119.950 -0.083 0.000 2.146 62 F HA -0.136 4.391 4.527 0.000 0.000 0.298 62 F C 2.269 178.026 175.800 -0.072 0.000 1.096 62 F CA 1.722 59.663 58.000 -0.098 0.000 1.275 62 F CB -0.164 38.771 39.000 -0.107 0.000 1.008 62 F HN -0.025 nan 8.300 nan 0.000 0.480 63 K N 0.438 120.848 120.400 0.016 0.000 1.978 63 K HA -0.249 4.071 4.320 0.000 0.000 0.214 63 K C 2.117 178.652 176.600 -0.108 0.000 1.049 63 K CA 1.882 58.135 56.287 -0.056 0.000 0.939 63 K CB -0.975 31.540 32.500 0.024 0.000 0.721 63 K HN 0.259 nan 8.250 nan 0.000 0.441 64 Q N 0.156 119.920 119.800 -0.059 0.000 2.112 64 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 64 Q C 1.789 177.737 176.000 -0.087 0.000 0.987 64 Q CA 2.153 57.923 55.803 -0.054 0.000 0.858 64 Q CB -0.436 28.286 28.738 -0.028 0.000 0.905 64 Q HN 0.343 nan 8.270 nan 0.000 0.420 65 A N -0.717 122.026 122.820 -0.129 0.000 1.835 65 A HA -0.172 4.148 4.320 0.000 0.000 0.215 65 A C 2.265 179.733 177.584 -0.194 0.000 1.199 65 A CA 1.873 53.819 52.037 -0.152 0.000 0.615 65 A CB -1.141 17.749 19.000 -0.182 0.000 0.838 65 A HN 0.274 nan 8.150 nan 0.000 0.444 66 V N 0.122 119.816 119.914 -0.366 0.000 2.332 66 V HA -0.264 3.856 4.120 0.000 0.000 0.248 66 V C 2.592 178.604 176.094 -0.136 0.000 1.055 66 V CA 2.523 64.636 62.300 -0.311 0.000 1.038 66 V CB -0.865 30.651 31.823 -0.512 0.000 0.651 66 V HN 0.710 nan 8.190 nan 0.000 0.450 67 E N 0.814 120.941 120.200 -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 -0.028 0.000 0.988 67 E CA 1.270 57.637 56.400 -0.055 0.000 0.811 67 E CB -0.243 29.430 29.700 -0.045 0.000 0.746 67 E HN 0.592 nan 8.360 nan 0.000 0.466 68 N N -0.853 117.825 118.700 -0.037 0.000 2.467 68 N HA -0.022 4.718 4.740 0.000 0.000 0.184 68 N C 0.045 175.552 175.510 -0.004 0.000 1.106 68 N CA 0.467 53.505 53.050 -0.020 0.000 0.892 68 N CB 0.772 39.242 38.487 -0.027 0.000 0.969 68 N HN 0.034 nan 8.380 nan 0.000 0.454 69 V N 0.093 120.016 119.914 0.014 0.000 2.982 69 V HA 0.180 4.300 4.120 0.000 0.000 0.368 69 V C 0.474 176.663 176.094 0.159 0.000 1.350 69 V CA -0.343 62.003 62.300 0.076 0.000 1.251 69 V CB -0.296 31.595 31.823 0.113 0.000 1.284 69 V HN 0.024 nan 8.190 nan 0.000 0.533 70 K N 3.710 124.169 120.400 0.098 0.000 2.296 70 K HA 0.328 4.648 4.320 0.000 0.000 0.257 70 K C -2.516 174.156 176.600 0.120 0.000 1.088 70 K CA -2.142 54.210 56.287 0.108 0.000 0.980 70 K CB 1.149 33.677 32.500 0.048 0.000 1.430 70 K HN 0.142 nan 8.250 nan 0.000 0.441 71 P HA -0.093 nan 4.420 nan 0.000 0.257 71 P C -0.135 177.229 177.300 0.106 0.000 1.189 71 P CA 0.318 63.525 63.100 0.178 0.000 0.780 71 P CB 0.846 32.731 31.700 0.309 0.000 0.772 72 R N 3.939 124.482 120.500 0.071 0.000 2.073 72 R HA 0.047 4.387 4.340 0.000 0.000 0.229 72 R C 0.677 177.010 176.300 0.055 0.000 1.120 72 R CA 1.115 57.247 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 0.440 nan 8.270 nan 0.000 0.436 73 M N 0.402 120.038 119.600 0.060 0.000 2.446 73 M HA 0.250 4.730 4.480 0.000 0.000 0.294 73 M C -1.289 175.055 176.300 0.073 0.000 1.158 73 M CA -0.789 54.549 55.300 0.062 0.000 0.899 73 M CB 2.773 35.402 32.600 0.049 0.000 1.687 73 M HN 0.111 nan 8.290 nan 0.000 0.455 74 E N 0.975 121.223 120.200 0.080 0.000 2.423 74 E HA 0.774 5.124 4.350 0.000 0.000 0.269 74 E C -1.326 175.317 176.600 0.070 0.000 0.948 74 E CA -1.086 55.364 56.400 0.084 0.000 0.802 74 E CB 2.060 31.824 29.700 0.107 0.000 1.339 74 E HN 0.465 nan 8.360 nan 0.000 0.445 75 V N -0.868 119.081 119.914 0.059 0.000 2.417 75 V HA 0.669 4.789 4.120 0.000 0.000 0.291 75 V C -0.401 175.716 176.094 0.039 0.000 1.024 75 V CA -0.871 61.453 62.300 0.040 0.000 0.861 75 V CB 0.937 32.768 31.823 0.012 0.000 0.985 75 V HN 0.631 nan 8.190 nan 0.000 0.436 76 R N 2.524 123.045 120.500 0.034 0.000 2.832 76 R HA 0.725 5.065 4.340 0.000 0.000 0.271 76 R C -0.540 175.740 176.300 -0.033 0.000 0.996 76 R CA -0.705 55.404 56.100 0.016 0.000 0.977 76 R CB 2.299 32.629 30.300 0.050 0.000 1.168 76 R HN 0.786 nan 8.270 nan 0.000 0.482 77 S N 1.079 116.747 115.700 -0.054 0.000 2.508 77 S HA 0.476 4.946 4.470 0.000 0.000 0.284 77 S C -0.361 174.144 174.600 -0.159 0.000 1.192 77 S CA -0.660 57.493 58.200 -0.078 0.000 1.070 77 S CB 1.411 64.578 63.200 -0.055 0.000 1.004 77 S HN 0.414 nan 8.310 nan 0.000 0.493 78 R N 1.133 121.527 120.500 -0.176 0.000 2.707 78 R HA 0.404 4.744 4.340 0.000 0.000 0.272 78 R C -1.355 174.801 176.300 -0.241 0.000 1.011 78 R CA -0.815 55.122 56.100 -0.272 0.000 0.893 78 R CB 1.125 31.162 30.300 -0.438 0.000 1.233 78 R HN 0.467 nan 8.270 nan 0.000 0.464 79 R N 1.387 121.740 120.500 -0.246 0.000 2.486 79 R HA 0.387 4.727 4.340 0.000 0.000 0.286 79 R C -0.640 175.481 176.300 -0.299 0.000 0.999 79 R CA -0.439 55.513 56.100 -0.247 0.000 0.993 79 R CB 1.633 31.831 30.300 -0.169 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 -0.345 0.000 2.554 80 V HA 0.419 4.539 4.120 0.000 0.000 0.258 80 V C 0.619 176.581 176.094 -0.220 0.000 0.919 80 V CA -0.110 61.991 62.300 -0.332 0.000 0.910 80 V CB 0.753 32.291 31.823 -0.475 0.000 1.100 80 V HN 0.916 nan 8.190 nan 0.000 0.491 81 G N 0.936 109.645 108.800 -0.151 0.000 2.143 81 G HA2 0.174 4.134 3.960 0.000 0.000 0.249 81 G HA3 0.174 4.134 3.960 0.000 0.000 0.249 81 G C 1.221 176.071 174.900 -0.084 0.000 0.981 81 G CA 0.573 45.616 45.100 -0.095 0.000 0.665 81 G HN 2.513 nan 8.290 nan 0.000 0.528 82 G N -2.346 106.389 108.800 -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 0.272 175.114 174.900 -0.096 0.000 1.012 82 G CA 1.024 46.074 45.100 -0.084 0.000 0.692 82 G HN 2.244 nan 8.290 nan 0.000 0.492 83 A N -0.040 122.681 122.820 -0.164 0.000 2.386 83 A HA 0.783 5.103 4.320 0.000 0.000 0.311 83 A C -0.641 176.757 177.584 -0.310 0.000 1.068 83 A CA -0.656 51.271 52.037 -0.184 0.000 0.743 83 A CB 1.165 20.076 19.000 -0.149 0.000 1.258 83 A HN 0.137 nan 8.150 nan 0.000 0.429 84 N N 1.369 119.965 118.700 -0.172 0.000 2.425 84 N HA 0.395 5.135 4.740 0.000 0.000 0.268 84 N C -1.274 174.254 175.510 0.029 0.000 0.991 84 N CA 0.301 53.269 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 0.251 120.572 120.300 0.035 0.000 2.453 85 Y HA 0.243 4.793 4.550 -0.000 0.000 0.326 85 Y C 0.817 176.678 175.900 -0.065 0.000 1.186 85 Y CA -1.080 57.056 58.100 0.060 0.000 1.200 85 Y CB 1.503 40.180 38.460 0.362 0.000 1.247 85 Y HN 0.144 nan 8.280 nan 0.000 0.482 86 Q N 2.297 122.077 119.800 -0.032 0.000 2.655 86 Q HA 0.223 4.563 4.340 0.000 0.000 0.228 86 Q C -0.964 175.014 176.000 -0.036 0.000 1.186 86 Q CA -0.345 55.408 55.803 -0.083 0.000 1.004 86 Q CB 0.659 29.293 28.738 -0.173 0.000 1.242 86 Q HN 0.367 nan 8.270 nan 0.000 0.558 87 V N 4.930 124.868 119.914 0.040 0.000 2.461 87 V HA 0.287 4.407 4.120 0.000 0.000 0.275 87 V C -1.889 174.232 176.094 0.045 0.000 1.047 87 V CA -1.230 61.106 62.300 0.059 0.000 0.955 87 V CB 1.061 32.924 31.823 0.067 0.000 0.988 87 V HN 0.445 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 -0.701 62.434 63.100 0.058 0.000 0.869 88 P CB 1.960 33.679 31.700 0.033 0.000 1.100 89 M N -1.774 117.885 119.600 0.098 0.000 3.043 89 M HA 0.379 4.859 4.480 0.000 0.000 0.264 89 M C -1.213 175.143 176.300 0.094 0.000 0.969 89 M CA -0.985 54.380 55.300 0.109 0.000 0.785 89 M CB 0.850 33.550 32.600 0.167 0.000 1.634 89 M HN -0.013 nan 8.290 nan 0.000 0.560 90 E N 1.055 121.301 120.200 0.077 0.000 2.461 90 E HA 0.395 4.745 4.350 0.000 0.000 0.263 90 E C -0.339 176.301 176.600 0.066 0.000 1.143 90 E CA -0.174 56.263 56.400 0.061 0.000 0.994 90 E CB 0.411 30.137 29.700 0.044 0.000 0.973 90 E HN 0.429 nan 8.360 nan 0.000 0.457 91 V N -0.009 119.939 119.914 0.056 0.000 3.267 91 V HA 0.400 4.520 4.120 0.000 0.000 0.317 91 V C 0.182 176.295 176.094 0.031 0.000 1.131 91 V CA -1.059 61.272 62.300 0.051 0.000 1.031 91 V CB 1.790 33.645 31.823 0.054 0.000 1.159 91 V HN 0.599 nan 8.190 nan 0.000 0.454 92 S N 1.339 117.051 115.700 0.020 0.000 2.525 92 S HA 0.349 4.819 4.470 0.000 0.000 0.278 92 S C -1.262 173.340 174.600 0.004 0.000 1.234 92 S CA -1.400 56.804 58.200 0.007 0.000 1.058 92 S CB 1.282 64.482 63.200 -0.001 0.000 0.983 92 S HN 0.618 nan 8.310 nan 0.000 0.495 93 P HA -0.191 nan 4.420 nan 0.000 0.216 93 P C 1.027 178.326 177.300 -0.003 0.000 1.157 93 P CA 1.417 64.519 63.100 0.003 0.000 0.880 93 P CB 0.056 31.758 31.700 0.003 0.000 0.791 94 R N -0.432 120.064 120.500 -0.007 0.000 2.081 94 R HA -0.097 4.243 4.340 0.000 0.000 0.235 94 R C 2.779 179.063 176.300 -0.028 0.000 1.131 94 R CA 1.367 57.459 56.100 -0.014 0.000 0.960 94 R CB -0.611 29.680 30.300 -0.015 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 4.176 4.340 0.000 0.000 0.233 95 R C 2.230 178.490 176.300 -0.067 0.000 1.137 95 R CA 1.756 57.825 56.100 -0.051 0.000 0.945 95 R CB -0.033 30.247 30.300 -0.033 0.000 0.845 95 R HN 0.293 nan 8.270 nan 0.000 0.430 96 Q N 0.047 119.830 119.800 -0.028 0.000 2.112 96 Q HA -0.304 4.036 4.340 0.000 0.000 0.206 96 Q C 2.201 178.187 176.000 -0.024 0.000 0.987 96 Q CA 2.129 57.927 55.803 -0.008 0.000 0.858 96 Q CB -0.217 28.535 28.738 0.023 0.000 0.905 96 Q HN 0.504 nan 8.270 nan 0.000 0.420 97 Q N 0.405 120.192 119.800 -0.022 0.000 2.050 97 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 97 Q C 2.060 178.033 176.000 -0.044 0.000 0.980 97 Q CA 1.767 57.560 55.803 -0.017 0.000 0.840 97 Q CB 0.073 28.809 28.738 -0.002 0.000 0.898 97 Q HN 0.262 nan 8.270 nan 0.000 0.424 98 S N 0.885 116.536 115.700 -0.080 0.000 2.351 98 S HA -0.165 4.305 4.470 0.000 0.000 0.220 98 S C 1.939 176.400 174.600 -0.231 0.000 1.035 98 S CA 1.409 59.533 58.200 -0.127 0.000 1.031 98 S CB -0.471 62.651 63.200 -0.130 0.000 0.928 98 S HN 0.365 nan 8.310 nan 0.000 0.433 99 L N 1.294 122.301 121.223 -0.360 0.000 2.012 99 L HA -0.218 4.122 4.340 0.000 0.000 0.210 99 L C 2.823 179.354 176.870 -0.564 0.000 1.073 99 L CA 1.271 55.633 54.840 -0.796 0.000 0.748 99 L CB -0.980 40.422 42.059 -1.095 0.000 0.891 99 L HN 0.340 nan 8.230 nan 0.000 0.431 100 A N 0.714 123.456 122.820 -0.130 0.000 1.848 100 A HA -0.255 4.065 4.320 0.000 0.000 0.217 100 A C 2.208 179.863 177.584 0.120 0.000 1.220 100 A CA 2.067 54.184 52.037 0.132 0.000 0.645 100 A CB -1.140 17.905 19.000 0.075 0.000 0.842 100 A HN 0.346 nan 8.150 nan 0.000 0.451 101 L N -1.047 120.227 121.223 0.085 0.000 2.010 101 L HA -0.326 4.014 4.340 0.000 0.000 0.219 101 L C 2.848 179.771 176.870 0.088 0.000 1.077 101 L CA 2.333 57.299 54.840 0.209 0.000 0.773 101 L CB -0.659 41.513 42.059 0.187 0.000 0.892 101 L HN 0.543 nan 8.230 nan 0.000 0.436 102 R N -0.539 119.919 120.500 -0.069 0.000 2.082 102 R HA -0.224 4.116 4.340 0.000 0.000 0.234 102 R C 2.335 178.637 176.300 0.004 0.000 1.136 102 R CA 2.165 58.184 56.100 -0.135 0.000 0.935 102 R CB -0.380 29.749 30.300 -0.285 0.000 0.842 102 R HN 0.335 nan 8.270 nan 0.000 0.430 103 W N 0.914 122.223 121.300 0.015 0.000 2.318 103 W HA -0.236 4.424 4.660 -0.000 0.000 0.313 103 W C 2.089 178.639 176.519 0.051 0.000 1.221 103 W CA 0.685 58.044 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 0.235 nan 8.180 nan 0.000 0.496 104 L N -0.215 121.208 121.223 0.333 0.000 2.021 104 L HA -0.251 4.089 4.340 0.000 0.000 0.215 104 L C 2.189 179.225 176.870 0.278 0.000 1.074 104 L CA 1.761 56.788 54.840 0.311 0.000 0.760 104 L CB -1.818 40.506 42.059 0.441 0.000 0.889 104 L HN -0.101 nan 8.230 nan 0.000 0.433 105 V N -0.522 119.497 119.914 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 0.425 120.288 119.800 0.105 0.000 2.061 106 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 106 Q C 2.454 178.517 176.000 0.106 0.000 0.984 106 Q CA 1.939 57.808 55.803 0.110 0.000 0.846 106 Q CB -0.542 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 1.271 124.168 122.820 0.128 0.000 1.940 107 A HA -0.128 4.192 4.320 0.000 0.000 0.219 107 A C 2.336 179.975 177.584 0.093 0.000 1.176 107 A CA 1.596 53.689 52.037 0.093 0.000 0.631 107 A CB -0.779 18.276 19.000 0.090 0.000 0.814 107 A HN 0.413 nan 8.150 nan 0.000 0.446 108 A N 0.185 123.078 122.820 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 1.699 53.810 52.037 0.124 0.000 0.635 108 A CB -0.493 18.607 19.000 0.165 0.000 0.810 108 A HN 0.536 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 -0.002 4.738 4.740 0.000 0.000 0.188 109 N C 1.462 176.998 175.510 0.044 0.000 1.134 109 N CA 0.647 53.729 53.050 0.054 0.000 0.878 109 N CB -0.063 38.450 38.487 0.045 0.000 0.972 109 N HN 0.682 nan 8.380 nan 0.000 0.456 110 Q N -0.085 119.742 119.800 0.046 0.000 2.302 110 Q HA 0.138 4.478 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 0.312 56.134 55.803 0.031 0.000 0.886 110 Q CB 0.431 29.186 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 -1.557 174.749 176.300 0.011 0.000 1.061 111 R CA -0.810 55.301 56.100 0.017 0.000 1.133 111 R CB 0.137 30.454 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 -0.685 176.613 177.300 -0.003 0.000 1.212 112 P CA 0.515 63.612 63.100 -0.005 0.000 0.774 112 P CB 0.370 32.060 31.700 -0.017 0.000 0.999 113 E N 0.970 121.169 120.200 -0.002 0.000 2.437 113 E HA -0.011 4.339 4.350 0.000 0.000 0.263 113 E C 1.326 177.944 176.600 0.031 0.000 1.030 113 E CA 0.209 56.616 56.400 0.012 0.000 0.934 113 E CB 0.939 30.663 29.700 0.041 0.000 0.943 113 E HN 0.222 nan 8.360 nan 0.000 0.444 114 R N 1.138 121.658 120.500 0.034 0.000 2.052 114 R HA 0.039 4.379 4.340 0.000 0.000 0.224 114 R C 0.452 176.779 176.300 0.044 0.000 1.165 114 R CA 0.445 56.566 56.100 0.034 0.000 0.939 114 R CB -0.078 30.239 30.300 0.029 0.000 0.834 114 R HN 0.263 nan 8.270 nan 0.000 0.435 115 R N 1.265 121.797 120.500 0.053 0.000 2.389 115 R HA 0.155 4.495 4.340 0.000 0.000 0.295 115 R C 0.861 177.203 176.300 0.071 0.000 1.075 115 R CA 0.091 56.225 56.100 0.057 0.000 1.005 115 R CB 0.582 30.915 30.300 0.055 0.000 0.987 115 R HN 0.344 nan 8.270 nan 0.000 0.452 116 A N 3.242 126.103 122.820 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 2.110 54.196 52.037 0.083 0.000 0.640 116 A CB -0.404 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 0.004 122.877 122.820 0.088 0.000 1.851 117 A HA -0.091 4.229 4.320 0.000 0.000 0.216 117 A C 2.380 180.010 177.584 0.077 0.000 1.195 117 A CA 2.696 54.781 52.037 0.080 0.000 0.622 117 A CB -1.417 17.616 19.000 0.056 0.000 0.831 117 A HN 1.233 nan 8.150 nan 0.000 0.444 118 V N -1.692 118.276 119.914 0.090 0.000 2.490 118 V HA -0.235 3.885 4.120 0.000 0.000 0.250 118 V C 2.214 178.443 176.094 0.226 0.000 1.061 118 V CA 1.992 64.371 62.300 0.132 0.000 1.064 118 V CB -1.055 30.890 31.823 0.205 0.000 0.670 118 V HN 0.534 nan 8.190 nan 0.000 0.461 119 R N 0.536 121.143 120.500 0.178 0.000 2.070 119 R HA 0.014 4.354 4.340 0.000 0.000 0.233 119 R C 2.422 178.827 176.300 0.176 0.000 1.137 119 R CA 2.143 58.346 56.100 0.171 0.000 0.945 119 R CB -0.622 29.752 30.300 0.123 0.000 0.845 119 R HN 0.481 nan 8.270 nan 0.000 0.430 120 I N 1.072 121.747 120.570 0.174 0.000 2.163 120 I HA -0.300 3.870 4.170 0.000 0.000 0.243 120 I C 2.730 178.935 176.117 0.147 0.000 1.085 120 I CA 1.324 62.754 61.300 0.217 0.000 1.347 120 I CB -0.649 37.522 38.000 0.284 0.000 1.044 120 I HN 0.211 nan 8.210 nan 0.000 0.408 121 A N 0.751 123.614 122.820 0.071 0.000 1.829 121 A HA -0.299 4.021 4.320 0.000 0.000 0.216 121 A C 2.097 179.666 177.584 -0.025 0.000 1.207 121 A CA 2.185 54.201 52.037 -0.036 0.000 0.622 121 A CB -1.438 17.472 19.000 -0.150 0.000 0.846 121 A HN 0.443 nan 8.150 nan 0.000 0.447 122 H N -1.126 117.967 119.070 0.040 0.000 2.357 122 H HA -0.177 4.379 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 -0.038 29.741 29.762 0.030 0.000 1.367 122 H HN 0.611 nan 8.280 nan 0.000 0.498 123 E N 0.754 121.059 120.200 0.174 0.000 2.077 123 E HA -0.127 4.223 4.350 0.000 0.000 0.193 123 E C 2.055 178.709 176.600 0.090 0.000 0.989 123 E CA 0.836 57.311 56.400 0.126 0.000 0.800 123 E CB -0.294 29.492 29.700 0.143 0.000 0.746 123 E HN 0.447 nan 8.360 nan 0.000 0.452 124 L N -0.542 120.730 121.223 0.082 0.000 2.079 124 L HA -0.212 4.128 4.340 0.000 0.000 0.210 124 L C 2.352 179.234 176.870 0.020 0.000 1.081 124 L CA 1.075 55.941 54.840 0.043 0.000 0.752 124 L CB -0.318 41.770 42.059 0.049 0.000 0.896 124 L HN 0.248 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 1.793 178.108 176.300 0.024 0.000 1.073 125 M CA 1.784 57.095 55.300 0.018 0.000 1.124 125 M CB -0.485 32.129 32.600 0.023 0.000 1.326 125 M HN 0.042 nan 8.290 nan 0.000 0.410 126 D N 0.144 120.569 120.400 0.042 0.000 2.182 126 D HA -0.102 4.538 4.640 0.000 0.000 0.201 126 D C 1.946 178.254 176.300 0.013 0.000 0.986 126 D CA 1.580 55.598 54.000 0.030 0.000 0.847 126 D CB -0.314 40.509 40.800 0.038 0.000 0.942 126 D HN 0.376 nan 8.370 nan 0.000 0.467 127 A N 0.910 123.738 122.820 0.013 0.000 1.841 127 A HA 0.040 4.360 4.320 0.000 0.000 0.214 127 A C 2.308 179.881 177.584 -0.018 0.000 1.195 127 A CA 2.067 54.102 52.037 -0.003 0.000 0.611 127 A CB -0.996 18.004 19.000 -0.000 0.000 0.835 127 A HN 0.215 nan 8.150 nan 0.000 0.443 128 A N -0.264 122.543 122.820 -0.022 0.000 1.940 128 A HA -0.215 4.105 4.320 0.000 0.000 0.219 128 A C 2.024 179.598 177.584 -0.016 0.000 1.176 128 A CA 1.980 54.000 52.037 -0.028 0.000 0.631 128 A CB -0.593 18.392 19.000 -0.026 0.000 0.814 128 A HN 0.735 nan 8.150 nan 0.000 0.446 129 E N -1.085 119.111 120.200 -0.008 0.000 2.012 129 E HA 0.017 4.367 4.350 0.000 0.000 0.197 129 E C 1.188 177.783 176.600 -0.008 0.000 1.007 129 E CA 1.470 57.867 56.400 -0.005 0.000 0.816 129 E CB -0.230 29.471 29.700 0.002 0.000 0.762 129 E HN 0.660 nan 8.360 nan 0.000 0.451 130 G N 0.270 109.064 108.800 -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 -0.230 174.660 174.900 -0.017 0.000 0.961 130 G CA -0.001 45.091 45.100 -0.014 0.000 0.983 130 G HN 0.173 nan 8.290 nan 0.000 0.648 131 K N 0.295 120.686 120.400 -0.015 0.000 2.865 131 K HA 0.504 4.824 4.320 0.000 0.000 0.259 131 K C -0.033 176.559 176.600 -0.012 0.000 1.236 131 K CA -0.004 56.272 56.287 -0.018 0.000 1.024 131 K CB 0.271 32.763 32.500 -0.014 0.000 1.344 131 K HN 0.488 nan 8.250 nan 0.000 0.558 132 G N -0.204 108.585 108.800 -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 0.829 175.715 174.900 -0.024 0.000 1.200 132 G CA -0.419 44.677 45.100 -0.007 0.000 0.963 132 G HN 0.420 nan 8.290 nan 0.000 0.483 133 G N 0.349 109.143 108.800 -0.009 0.000 2.505 133 G HA2 -0.045 3.915 3.960 0.000 0.000 0.220 133 G HA3 -0.045 3.915 3.960 0.000 0.000 0.220 133 G C 1.845 176.705 174.900 -0.065 0.000 1.145 133 G CA 2.015 47.100 45.100 -0.025 0.000 0.761 133 G HN 1.032 nan 8.290 nan 0.000 0.571 134 A N -0.170 122.624 122.820 -0.044 0.000 1.930 134 A HA 0.230 4.550 4.320 0.000 0.000 0.215 134 A C 2.563 180.024 177.584 -0.205 0.000 1.176 134 A CA 1.473 53.444 52.037 -0.110 0.000 0.632 134 A CB -0.403 18.640 19.000 0.072 0.000 0.819 134 A HN 0.265 nan 8.150 nan 0.000 0.445 135 V N 0.588 120.438 119.914 -0.107 0.000 2.392 135 V HA -0.305 3.815 4.120 0.000 0.000 0.249 135 V C 2.364 178.363 176.094 -0.159 0.000 1.059 135 V CA 2.365 64.599 62.300 -0.110 0.000 1.051 135 V CB -0.719 31.069 31.823 -0.058 0.000 0.658 135 V HN 0.535 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 2.168 178.636 176.600 -0.220 0.000 1.052 136 K CA 0.998 57.196 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 1.085 121.284 120.400 -0.336 0.000 2.211 137 K HA -0.151 4.169 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 0.977 56.974 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 1.946 122.007 120.400 -0.564 0.000 2.007 138 K HA -0.153 4.167 4.320 0.000 0.000 0.206 138 K C 1.652 178.136 176.600 -0.195 0.000 1.047 138 K CA 1.427 57.474 56.287 -0.401 0.000 0.937 138 K CB 0.086 32.440 32.500 -0.242 0.000 0.718 138 K HN 0.081 nan 8.250 nan 0.000 0.438 139 E N 0.727 120.834 120.200 -0.154 0.000 2.171 139 E HA -0.237 4.113 4.350 0.000 0.000 0.197 139 E C 1.706 178.251 176.600 -0.092 0.000 0.997 139 E CA 1.444 57.786 56.400 -0.096 0.000 0.810 139 E CB -0.119 29.532 29.700 -0.082 0.000 0.738 139 E HN 0.403 nan 8.360 nan 0.000 0.467 140 D N 0.401 120.725 120.400 -0.127 0.000 2.078 140 D HA -0.138 4.502 4.640 0.000 0.000 0.193 140 D C 1.978 178.232 176.300 -0.078 0.000 0.990 140 D CA 1.055 54.993 54.000 -0.104 0.000 0.827 140 D CB -0.052 40.669 40.800 -0.131 0.000 0.975 140 D HN -0.028 nan 8.370 nan 0.000 0.451 141 V N 0.953 120.811 119.914 -0.092 0.000 2.332 141 V HA -0.207 3.913 4.120 0.000 0.000 0.248 141 V C 2.380 178.470 176.094 -0.006 0.000 1.055 141 V CA 1.938 64.222 62.300 -0.027 0.000 1.038 141 V CB -0.584 31.252 31.823 0.021 0.000 0.651 141 V HN 0.288 nan 8.190 nan 0.000 0.450 142 E N -0.078 120.112 120.200 -0.017 0.000 2.160 142 E HA -0.240 4.110 4.350 0.000 0.000 0.195 142 E C 2.448 179.043 176.600 -0.008 0.000 0.991 142 E CA 1.112 57.511 56.400 -0.002 0.000 0.810 142 E CB -0.205 29.491 29.700 -0.007 0.000 0.742 142 E HN 0.573 nan 8.360 nan 0.000 0.466 143 R N 0.208 120.696 120.500 -0.021 0.000 2.083 143 R HA -0.151 4.189 4.340 0.000 0.000 0.237 143 R C 2.445 178.735 176.300 -0.016 0.000 1.137 143 R CA 1.657 57.745 56.100 -0.020 0.000 0.951 143 R CB -0.238 30.045 30.300 -0.028 0.000 0.851 143 R HN 0.175 nan 8.270 nan 0.000 0.434 144 M N 0.419 120.009 119.600 -0.016 0.000 2.106 144 M HA -0.170 4.310 4.480 0.000 0.000 0.259 144 M C 2.421 178.714 176.300 -0.012 0.000 1.068 144 M CA 1.866 57.155 55.300 -0.017 0.000 1.100 144 M CB -1.366 31.228 32.600 -0.011 0.000 1.351 144 M HN 0.221 nan 8.290 nan 0.000 0.404 145 A N 0.727 123.548 122.820 0.002 0.000 1.837 145 A HA -0.181 4.139 4.320 0.000 0.000 0.216 145 A C 2.103 179.689 177.584 0.005 0.000 1.210 145 A CA 1.870 53.914 52.037 0.011 0.000 0.632 145 A CB -0.807 18.206 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 2.170 178.769 176.600 -0.002 0.000 1.007 146 E CA 0.933 57.334 56.400 0.002 0.000 0.845 146 E CB -0.623 29.078 29.700 0.001 0.000 0.766 146 E HN 0.574 nan 8.360 nan 0.000 0.507 147 A N 2.111 124.926 122.820 -0.009 0.000 1.824 147 A HA -0.188 4.132 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 1.545 53.573 52.037 -0.015 0.000 0.614 147 A CB -0.698 18.287 19.000 -0.026 0.000 0.852 147 A HN 0.188 nan 8.150 nan 0.000 0.447 148 N N -0.340 118.342 118.700 -0.031 0.000 2.416 148 N HA 0.074 4.814 4.740 0.000 0.000 0.215 148 N C 1.122 176.645 175.510 0.021 0.000 1.208 148 N CA 0.102 53.132 53.050 -0.033 0.000 0.834 148 N CB -0.224 38.180 38.487 -0.139 0.000 1.072 148 N HN 0.528 nan 8.380 nan 0.000 0.472 149 R N 0.775 121.283 120.500 0.013 0.000 2.200 149 R HA -0.117 4.223 4.340 0.000 0.000 0.234 149 R C 1.611 177.908 176.300 -0.006 0.000 1.127 149 R CA 1.183 57.287 56.100 0.006 0.000 0.989 149 R CB -0.068 30.235 30.300 0.005 0.000 0.869 149 R HN 0.301 nan 8.270 nan 0.000 0.459 150 A N -0.096 122.741 122.820 0.029 0.000 1.972 150 A HA -0.168 4.152 4.320 0.000 0.000 0.219 150 A C 1.360 178.848 177.584 -0.159 0.000 1.169 150 A CA 1.023 53.060 52.037 0.001 0.000 0.635 150 A CB -0.488 18.547 19.000 0.057 0.000 0.810 150 A HN 0.460 nan 8.150 nan 0.000 0.446 151 Y N -0.548 119.539 120.300 -0.356 0.000 2.529 151 Y HA 0.277 4.827 4.550 0.000 0.000 0.290 151 Y C 2.343 177.804 175.900 -0.731 0.000 1.177 151 Y CA -0.094 57.592 58.100 -0.690 0.000 1.305 151 Y CB -0.324 37.920 38.460 -0.360 0.000 1.047 151 Y HN 0.323 nan 8.280 nan 0.000 0.522 152 A N -0.274 122.375 122.820 -0.286 0.000 2.239 152 A HA -0.126 4.194 4.320 0.000 0.000 0.209 152 A C 1.825 179.325 177.584 -0.140 0.000 1.171 152 A CA 0.766 52.724 52.037 -0.132 0.000 0.768 152 A CB -1.187 17.796 19.000 -0.029 0.000 0.790 152 A HN 0.726 nan 8.150 nan 0.000 0.478 153 H N -2.722 116.262 119.070 -0.144 0.000 2.489 153 H HA -0.113 4.443 4.556 0.000 0.000 0.293 153 H C -0.183 175.048 175.328 -0.162 0.000 1.066 153 H CA 0.782 56.695 56.048 -0.226 0.000 1.305 153 H CB -0.436 29.075 29.762 -0.419 0.000 1.386 153 H HN 0.660 nan 8.280 nan 0.000 0.551 154 Y N 2.071 122.484 120.300 0.189 0.000 2.821 154 Y HA 0.291 4.841 4.550 -0.000 0.000 0.331 154 Y C 0.949 176.980 175.900 0.219 0.000 1.251 154 Y CA -0.851 57.385 58.100 0.227 0.000 1.494 154 Y CB 0.406 38.998 38.460 0.219 0.000 1.493 154 Y HN 0.065 nan 8.280 nan 0.000 0.496 155 R N 1.409 122.135 120.500 0.377 0.000 2.307 155 R HA -0.078 4.262 4.340 0.000 0.000 0.199 155 R C 0.362 177.007 176.300 0.575 0.000 1.000 155 R CA 0.078 56.410 56.100 0.387 0.000 1.023 155 R CB -0.093 30.337 30.300 0.216 0.000 0.908 155 R HN 0.681 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 0.074 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535