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 3oi2_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 0.000 177.590 177.584 0.011 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 R N -0.525 119.981 120.500 0.010 0.000 2.237 3 R HA 0.174 4.514 4.340 0.000 0.000 0.195 3 R C 1.900 178.206 176.300 0.010 0.000 0.956 3 R CA 0.660 56.768 56.100 0.013 0.000 1.029 3 R CB -0.054 30.253 30.300 0.012 0.000 0.972 3 R HN 0.693 nan 8.270 nan 0.000 0.493 4 R N -0.103 120.401 120.500 0.007 0.000 2.046 4 R HA 0.082 4.422 4.340 0.000 0.000 0.223 4 R C 0.263 176.565 176.300 0.004 0.000 1.179 4 R CA 0.782 56.885 56.100 0.005 0.000 0.952 4 R CB -0.053 30.249 30.300 0.003 0.000 0.843 4 R HN -0.130 nan 8.270 nan 0.000 0.439 5 R N 0.640 121.142 120.500 0.002 0.000 2.486 5 R HA 0.205 4.545 4.340 0.000 0.000 0.286 5 R C 0.715 177.015 176.300 -0.001 0.000 0.999 5 R CA -0.249 55.851 56.100 0.000 0.000 0.993 5 R CB 0.603 30.903 30.300 -0.001 0.000 1.084 5 R HN 0.078 nan 8.270 nan 0.000 0.487 6 R N 1.871 122.369 120.500 -0.003 0.000 2.332 6 R HA -0.114 4.226 4.340 0.000 0.000 0.239 6 R C -0.414 175.882 176.300 -0.008 0.000 1.160 6 R CA 1.178 57.274 56.100 -0.006 0.000 1.020 6 R CB -0.238 30.057 30.300 -0.008 0.000 0.859 6 R HN 0.816 nan 8.270 nan 0.000 0.478 7 A N 0.969 123.785 122.820 -0.006 0.000 2.399 7 A HA -0.212 4.108 4.320 0.000 0.000 0.673 7 A C -0.794 176.784 177.584 -0.010 0.000 0.159 7 A CA 1.053 53.086 52.037 -0.007 0.000 0.103 7 A CB -0.451 18.545 19.000 -0.007 0.000 3.899 7 A HN 0.567 nan 8.150 nan 0.000 0.537 8 E N 1.647 121.841 120.200 -0.009 0.000 2.165 8 E HA 0.493 4.843 4.350 0.000 0.000 0.266 8 E C 0.048 176.642 176.600 -0.011 0.000 0.889 8 E CA -1.069 55.325 56.400 -0.010 0.000 0.756 8 E CB 1.850 31.546 29.700 -0.008 0.000 1.131 8 E HN 0.676 nan 8.360 nan 0.000 0.411 9 V N 2.761 122.667 119.914 -0.013 0.000 2.928 9 V HA -0.087 4.033 4.120 0.000 0.000 0.307 9 V C 0.828 176.915 176.094 -0.011 0.000 1.105 9 V CA 0.404 62.696 62.300 -0.014 0.000 1.223 9 V CB 0.055 31.868 31.823 -0.016 0.000 0.930 9 V HN 0.671 nan 8.190 nan 0.000 0.499 10 R N 2.346 122.839 120.500 -0.011 0.000 2.390 10 R HA 0.318 4.658 4.340 0.000 0.000 0.291 10 R C -0.152 176.144 176.300 -0.007 0.000 1.070 10 R CA -0.534 55.561 56.100 -0.009 0.000 1.014 10 R CB 0.697 30.990 30.300 -0.011 0.000 1.007 10 R HN 0.791 nan 8.270 nan 0.000 0.466 11 Q N 3.173 122.970 119.800 -0.005 0.000 2.235 11 Q HA 0.345 4.685 4.340 0.000 0.000 0.250 11 Q C -1.209 174.789 176.000 -0.002 0.000 0.909 11 Q CA -0.257 55.544 55.803 -0.002 0.000 0.910 11 Q CB 1.290 30.028 28.738 -0.001 0.000 1.223 11 Q HN 0.604 nan 8.270 nan 0.000 0.432 12 L N 1.949 123.172 121.223 0.000 0.000 2.331 12 L HA 0.476 4.816 4.340 0.000 0.000 0.268 12 L C -0.351 176.522 176.870 0.004 0.000 1.015 12 L CA -0.856 53.984 54.840 -0.001 0.000 0.807 12 L CB 1.876 43.933 42.059 -0.002 0.000 1.293 12 L HN 0.634 nan 8.230 nan 0.000 0.451 13 Q N 2.627 122.429 119.800 0.004 0.000 2.430 13 Q HA 0.330 4.670 4.340 0.000 0.000 0.245 13 Q C -2.339 173.670 176.000 0.016 0.000 1.021 13 Q CA -1.760 54.049 55.803 0.009 0.000 0.867 13 Q CB 1.294 30.037 28.738 0.007 0.000 1.210 13 Q HN 0.254 nan 8.270 nan 0.000 0.487 14 P HA -0.138 nan 4.420 nan 0.000 0.271 14 P C -0.489 176.842 177.300 0.052 0.000 1.212 14 P CA 0.168 63.291 63.100 0.038 0.000 0.788 14 P CB 0.504 32.230 31.700 0.045 0.000 0.865 15 D N -0.361 120.087 120.400 0.081 0.000 2.362 15 D HA 0.012 4.652 4.640 0.000 0.000 0.238 15 D C 1.083 177.453 176.300 0.116 0.000 1.212 15 D CA 0.204 54.278 54.000 0.123 0.000 0.902 15 D CB 0.407 41.342 40.800 0.226 0.000 1.180 15 D HN 0.173 nan 8.370 nan 0.000 0.445 16 L N 1.248 122.545 121.223 0.123 0.000 2.202 16 L HA 0.019 4.359 4.340 0.000 0.000 0.205 16 L C 1.956 178.835 176.870 0.015 0.000 1.083 16 L CA 0.152 55.025 54.840 0.056 0.000 0.790 16 L CB -0.161 41.917 42.059 0.033 0.000 0.942 16 L HN 0.287 nan 8.230 nan 0.000 0.452 17 V N -2.124 117.797 119.914 0.013 0.000 2.795 17 V HA -0.072 4.048 4.120 0.000 0.000 0.243 17 V C 1.776 177.768 176.094 -0.170 0.000 1.069 17 V CA 0.978 63.186 62.300 -0.153 0.000 1.089 17 V CB -0.315 31.288 31.823 -0.367 0.000 0.756 17 V HN 0.254 nan 8.190 nan 0.000 0.471 18 Y N 0.893 121.288 120.300 0.158 0.000 2.396 18 Y HA 0.494 5.044 4.550 0.000 0.000 0.292 18 Y C 1.788 177.742 175.900 0.090 0.000 1.128 18 Y CA 0.709 58.888 58.100 0.132 0.000 1.194 18 Y CB 0.098 38.663 38.460 0.175 0.000 1.124 18 Y HN 0.306 nan 8.280 nan 0.000 0.543 19 G N 1.611 110.554 108.800 0.238 0.000 2.734 19 G HA2 -0.159 3.801 3.960 0.000 0.000 0.277 19 G HA3 -0.159 3.801 3.960 0.000 0.000 0.277 19 G C -1.108 173.868 174.900 0.127 0.000 1.099 19 G CA 0.130 45.315 45.100 0.141 0.000 1.218 19 G HN 0.314 nan 8.290 nan 0.000 0.554 20 D N -0.330 120.139 120.400 0.115 0.000 2.769 20 D HA 0.310 4.950 4.640 0.000 0.000 0.219 20 D C 1.467 177.801 176.300 0.058 0.000 1.245 20 D CA 0.127 54.178 54.000 0.085 0.000 0.801 20 D CB 1.797 42.656 40.800 0.098 0.000 1.598 20 D HN 0.671 nan 8.370 nan 0.000 0.485 21 V N 1.972 121.914 119.914 0.047 0.000 2.626 21 V HA -0.109 4.012 4.120 0.000 0.000 0.252 21 V C 2.278 178.394 176.094 0.038 0.000 1.067 21 V CA 1.115 63.434 62.300 0.032 0.000 1.081 21 V CB -0.707 31.132 31.823 0.027 0.000 0.686 21 V HN 0.530 nan 8.190 nan 0.000 0.468 22 L N 0.597 121.860 121.223 0.067 0.000 2.017 22 L HA -0.033 4.307 4.340 0.000 0.000 0.208 22 L C 2.507 179.447 176.870 0.117 0.000 1.073 22 L CA 2.075 56.989 54.840 0.124 0.000 0.745 22 L CB -0.764 41.403 42.059 0.179 0.000 0.894 22 L HN 0.128 nan 8.230 nan 0.000 0.432 23 V N 0.166 120.081 119.914 0.000 0.000 2.324 23 V HA -0.352 3.768 4.120 0.000 0.000 0.250 23 V C 2.791 178.666 176.094 -0.366 0.000 1.060 23 V CA 2.317 64.435 62.300 -0.303 0.000 1.042 23 V CB -1.381 30.319 31.823 -0.204 0.000 0.650 23 V HN 0.821 nan 8.190 nan 0.000 0.450 24 T N -0.900 113.548 114.554 -0.176 0.000 2.701 24 T HA -0.152 4.198 4.350 0.000 0.000 0.263 24 T C 1.944 176.576 174.700 -0.114 0.000 1.040 24 T CA 1.505 63.508 62.100 -0.162 0.000 1.147 24 T CB -0.666 68.161 68.868 -0.069 0.000 0.865 24 T HN 0.479 nan 8.240 nan 0.000 0.426 25 A N 0.315 123.119 122.820 -0.027 0.000 2.139 25 A HA 0.049 4.369 4.320 0.000 0.000 0.221 25 A C 1.994 179.614 177.584 0.059 0.000 1.159 25 A CA 1.551 53.596 52.037 0.014 0.000 0.662 25 A CB -1.134 17.893 19.000 0.045 0.000 0.796 25 A HN 0.612 nan 8.150 nan 0.000 0.463 26 F N 0.145 120.032 119.950 -0.104 0.000 2.147 26 F HA 0.033 4.560 4.527 0.000 0.000 0.291 26 F C 1.857 177.566 175.800 -0.152 0.000 1.093 26 F CA 1.218 59.179 58.000 -0.065 0.000 1.263 26 F CB -0.318 38.670 39.000 -0.020 0.000 1.036 26 F HN 0.141 nan 8.300 nan 0.000 0.481 27 I N 0.783 121.129 120.570 -0.373 0.000 2.264 27 I HA -0.346 3.824 4.170 0.000 0.000 0.248 27 I C 2.049 178.005 176.117 -0.268 0.000 1.111 27 I CA 1.093 62.145 61.300 -0.412 0.000 1.382 27 I CB -0.741 37.011 38.000 -0.413 0.000 1.060 27 I HN 0.181 nan 8.210 nan 0.000 0.418 28 N N 1.108 119.694 118.700 -0.190 0.000 2.061 28 N HA -0.176 4.564 4.740 0.000 0.000 0.193 28 N C 1.714 177.146 175.510 -0.131 0.000 1.030 28 N CA 1.254 54.229 53.050 -0.125 0.000 0.856 28 N CB -0.260 38.178 38.487 -0.081 0.000 1.023 28 N HN 0.298 nan 8.380 nan 0.000 0.424 29 K N 0.604 120.910 120.400 -0.157 0.000 2.365 29 K HA 0.074 4.394 4.320 0.000 0.000 0.199 29 K C 1.767 178.248 176.600 -0.199 0.000 1.045 29 K CA 0.197 56.395 56.287 -0.148 0.000 0.962 29 K CB 0.051 32.481 32.500 -0.118 0.000 0.759 29 K HN 0.255 nan 8.250 nan 0.000 0.469 30 I N 0.762 121.156 120.570 -0.293 0.000 2.406 30 I HA -0.035 4.135 4.170 0.000 0.000 0.249 30 I C 1.462 177.492 176.117 -0.146 0.000 1.122 30 I CA 0.184 61.327 61.300 -0.261 0.000 1.431 30 I CB -0.569 37.228 38.000 -0.338 0.000 1.087 30 I HN 0.199 nan 8.210 nan 0.000 0.424 31 M N 2.325 121.847 119.600 -0.130 0.000 2.290 31 M HA -0.097 4.383 4.480 0.000 0.000 0.356 31 M C 0.611 176.873 176.300 -0.064 0.000 1.448 31 M CA 0.902 56.154 55.300 -0.080 0.000 0.993 31 M CB 0.255 32.813 32.600 -0.071 0.000 1.934 31 M HN 0.070 nan 8.290 nan 0.000 0.461 32 R N 3.246 123.719 120.500 -0.045 0.000 2.734 32 R HA 0.195 4.535 4.340 0.000 0.000 0.395 32 R C -1.133 175.153 176.300 -0.024 0.000 1.096 32 R CA 0.040 56.119 56.100 -0.035 0.000 1.071 32 R CB 0.386 30.668 30.300 -0.031 0.000 1.348 32 R HN 0.871 nan 8.270 nan 0.000 0.600 33 D N -0.926 119.460 120.400 -0.023 0.000 4.381 33 D HA 0.001 4.641 4.640 0.000 0.000 0.128 33 D C 0.144 176.435 176.300 -0.016 0.000 0.473 33 D CA 0.802 54.792 54.000 -0.017 0.000 0.602 33 D CB 0.011 40.803 40.800 -0.012 0.000 1.660 33 D HN 0.398 nan 8.370 nan 0.000 0.116 34 G N 1.944 110.732 108.800 -0.020 0.000 2.305 34 G HA2 -0.339 3.621 3.960 0.000 0.000 0.287 34 G HA3 -0.339 3.621 3.960 0.000 0.000 0.287 34 G C 0.348 175.239 174.900 -0.014 0.000 1.036 34 G CA 0.571 45.660 45.100 -0.018 0.000 0.887 34 G HN 0.288 nan 8.290 nan 0.000 0.505 35 K N -0.343 120.048 120.400 -0.015 0.000 3.122 35 K HA 0.280 4.600 4.320 0.000 0.000 0.193 35 K C 1.521 178.116 176.600 -0.008 0.000 1.141 35 K CA -0.253 56.029 56.287 -0.009 0.000 0.975 35 K CB 0.691 33.187 32.500 -0.007 0.000 1.173 35 K HN 0.270 nan 8.250 nan 0.000 0.546 36 K N 0.990 121.385 120.400 -0.010 0.000 2.107 36 K HA -0.283 4.037 4.320 0.000 0.000 0.211 36 K C 1.370 177.976 176.600 0.010 0.000 1.049 36 K CA 1.741 58.022 56.287 -0.009 0.000 0.927 36 K CB 0.078 32.573 32.500 -0.008 0.000 0.714 36 K HN 0.247 nan 8.250 nan 0.000 0.452 37 N N 0.673 119.383 118.700 0.017 0.000 2.192 37 N HA -0.187 4.553 4.740 0.000 0.000 0.188 37 N C 1.574 177.109 175.510 0.042 0.000 1.013 37 N CA 1.078 54.147 53.050 0.032 0.000 0.863 37 N CB -0.189 38.311 38.487 0.023 0.000 0.990 37 N HN 0.209 nan 8.380 nan 0.000 0.430 38 L N 0.476 121.715 121.223 0.027 0.000 2.209 38 L HA 0.204 4.544 4.340 0.000 0.000 0.207 38 L C 1.971 178.860 176.870 0.032 0.000 1.094 38 L CA 0.930 55.788 54.840 0.029 0.000 0.790 38 L CB -0.665 41.403 42.059 0.014 0.000 0.932 38 L HN 0.045 nan 8.230 nan 0.000 0.447 39 A N -0.636 122.191 122.820 0.012 0.000 2.014 39 A HA 0.046 4.366 4.320 0.000 0.000 0.218 39 A C 2.386 179.984 177.584 0.023 0.000 1.163 39 A CA 1.297 53.326 52.037 -0.013 0.000 0.652 39 A CB -0.781 18.182 19.000 -0.061 0.000 0.808 39 A HN 0.475 nan 8.150 nan 0.000 0.449 40 A N -0.192 122.675 122.820 0.079 0.000 1.929 40 A HA -0.082 4.238 4.320 0.000 0.000 0.216 40 A C 2.227 180.017 177.584 0.343 0.000 1.176 40 A CA 1.258 53.417 52.037 0.204 0.000 0.628 40 A CB -0.388 18.774 19.000 0.270 0.000 0.816 40 A HN 0.500 nan 8.150 nan 0.000 0.444 41 R N -0.578 120.065 120.500 0.237 0.000 2.092 41 R HA 0.019 4.359 4.340 0.000 0.000 0.231 41 R C 1.775 178.181 176.300 0.177 0.000 1.119 41 R CA 1.444 57.678 56.100 0.223 0.000 0.970 41 R CB -0.368 30.008 30.300 0.126 0.000 0.864 41 R HN 0.580 nan 8.270 nan 0.000 0.440 42 I N -0.167 120.479 120.570 0.125 0.000 2.761 42 I HA -0.199 3.971 4.170 0.000 0.000 0.261 42 I C 1.957 178.140 176.117 0.110 0.000 1.198 42 I CA 0.560 61.914 61.300 0.089 0.000 1.482 42 I CB -0.168 37.863 38.000 0.051 0.000 1.100 42 I HN 0.069 nan 8.210 nan 0.000 0.445 43 F N 1.623 121.533 119.950 -0.067 0.000 2.084 43 F HA -0.231 4.296 4.527 0.000 0.000 0.296 43 F C 2.203 177.908 175.800 -0.158 0.000 1.111 43 F CA 1.668 59.566 58.000 -0.170 0.000 1.224 43 F CB -0.616 38.133 39.000 -0.418 0.000 0.991 43 F HN -0.034 nan 8.300 nan 0.000 0.471 44 Y N 0.071 120.362 120.300 -0.014 0.000 2.337 44 Y HA -0.090 4.460 4.550 0.000 0.000 0.293 44 Y C 2.235 178.095 175.900 -0.066 0.000 1.123 44 Y CA 0.879 58.909 58.100 -0.117 0.000 1.201 44 Y CB -0.695 37.781 38.460 0.026 0.000 1.011 44 Y HN 0.008 nan 8.280 nan 0.000 0.545 45 D N 0.175 120.652 120.400 0.129 0.000 2.218 45 D HA -0.156 4.484 4.640 0.000 0.000 0.204 45 D C 2.140 178.460 176.300 0.034 0.000 0.976 45 D CA 1.214 55.259 54.000 0.074 0.000 0.853 45 D CB -0.270 40.571 40.800 0.069 0.000 0.939 45 D HN 0.366 nan 8.370 nan 0.000 0.481 46 A N -0.015 122.806 122.820 0.003 0.000 1.872 46 A HA -0.150 4.170 4.320 0.000 0.000 0.214 46 A C 2.391 179.965 177.584 -0.017 0.000 1.187 46 A CA 1.060 53.095 52.037 -0.003 0.000 0.614 46 A CB -0.832 18.171 19.000 0.003 0.000 0.826 46 A HN 0.365 nan 8.150 nan 0.000 0.442 47 C N -0.226 119.024 119.300 -0.085 0.000 2.419 47 C HA -0.053 4.407 4.460 0.000 0.000 0.283 47 C C 2.528 177.529 174.990 0.017 0.000 1.373 47 C CA 1.130 60.117 59.018 -0.051 0.000 1.781 47 C CB -1.172 26.526 27.740 -0.070 0.000 1.886 47 C HN 0.562 nan 8.230 nan 0.000 0.520 48 K N 0.575 120.992 120.400 0.029 0.000 2.288 48 K HA 0.034 4.354 4.320 0.000 0.000 0.201 48 K C 1.099 177.721 176.600 0.038 0.000 1.048 48 K CA 0.788 57.097 56.287 0.036 0.000 0.956 48 K CB 0.015 32.538 32.500 0.038 0.000 0.746 48 K HN 0.427 nan 8.250 nan 0.000 0.461 49 I N 1.197 121.794 120.570 0.045 0.000 3.810 49 I HA -0.019 4.151 4.170 0.000 0.000 0.322 49 I C 1.334 177.490 176.117 0.064 0.000 1.288 49 I CA 0.522 61.861 61.300 0.065 0.000 1.143 49 I CB -0.425 37.632 38.000 0.095 0.000 1.012 49 I HN 0.075 nan 8.210 nan 0.000 0.423 50 I N 0.170 120.766 120.570 0.043 0.000 2.810 50 I HA -0.045 4.125 4.170 0.000 0.000 0.262 50 I C 2.251 178.386 176.117 0.029 0.000 1.131 50 I CA 0.650 61.971 61.300 0.034 0.000 1.453 50 I CB -0.486 37.528 38.000 0.024 0.000 1.161 50 I HN 0.204 nan 8.210 nan 0.000 0.444 51 Q N 0.875 120.694 119.800 0.031 0.000 2.167 51 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 51 Q C 1.932 177.945 176.000 0.022 0.000 0.970 51 Q CA 1.154 56.973 55.803 0.027 0.000 0.855 51 Q CB 0.030 28.784 28.738 0.027 0.000 0.911 51 Q HN 0.499 nan 8.270 nan 0.000 0.438 52 E N 0.506 120.722 120.200 0.025 0.000 2.021 52 E HA -0.072 4.278 4.350 0.000 0.000 0.189 52 E C 1.859 178.469 176.600 0.017 0.000 0.980 52 E CA 0.629 57.043 56.400 0.023 0.000 0.803 52 E CB 0.102 29.820 29.700 0.029 0.000 0.766 52 E HN 0.147 nan 8.360 nan 0.000 0.449 53 K N 0.351 120.763 120.400 0.020 0.000 2.211 53 K HA -0.038 4.283 4.320 0.000 0.000 0.203 53 K C 1.201 177.799 176.600 -0.004 0.000 1.050 53 K CA 0.635 56.923 56.287 0.002 0.000 0.945 53 K CB -0.068 32.429 32.500 -0.004 0.000 0.732 53 K HN 0.167 nan 8.250 nan 0.000 0.451 54 T N -1.829 112.728 114.554 0.006 0.000 3.109 54 T HA 0.379 4.729 4.350 0.000 0.000 0.311 54 T C 0.131 174.837 174.700 0.010 0.000 1.011 54 T CA -0.642 61.460 62.100 0.004 0.000 1.026 54 T CB 1.466 70.335 68.868 0.002 0.000 1.047 54 T HN 0.123 nan 8.240 nan 0.000 0.448 55 G N 3.890 112.695 108.800 0.009 0.000 3.266 55 G HA2 0.302 4.262 3.960 0.000 0.000 0.238 55 G HA3 0.302 4.262 3.960 0.000 0.000 0.238 55 G C 0.157 175.066 174.900 0.014 0.000 1.076 55 G CA -0.006 45.101 45.100 0.012 0.000 1.804 55 G HN 0.635 nan 8.290 nan 0.000 0.600 56 Q N -0.013 119.798 119.800 0.017 0.000 2.433 56 Q HA 0.236 4.576 4.340 0.000 0.000 0.279 56 Q C -0.347 175.672 176.000 0.032 0.000 1.105 56 Q CA -0.612 55.203 55.803 0.020 0.000 0.815 56 Q CB 2.002 30.748 28.738 0.013 0.000 1.403 56 Q HN 0.500 nan 8.270 nan 0.000 0.435 57 E N 2.725 122.947 120.200 0.038 0.000 2.366 57 E HA 0.029 4.379 4.350 0.000 0.000 0.266 57 E C -1.612 175.018 176.600 0.051 0.000 1.015 57 E CA -1.299 55.136 56.400 0.059 0.000 0.906 57 E CB 0.540 30.277 29.700 0.062 0.000 0.979 57 E HN 0.183 nan 8.360 nan 0.000 0.443 58 P HA -0.069 nan 4.420 nan 0.000 0.253 58 P C 0.364 177.592 177.300 -0.119 0.000 1.281 58 P CA 0.387 63.498 63.100 0.019 0.000 0.792 58 P CB 0.239 31.991 31.700 0.086 0.000 1.193 59 L N -1.107 120.074 121.223 -0.070 0.000 2.672 59 L HA 0.353 4.693 4.340 0.000 0.000 0.236 59 L C 1.887 178.742 176.870 -0.026 0.000 1.092 59 L CA 1.342 56.082 54.840 -0.167 0.000 0.887 59 L CB -0.182 41.853 42.059 -0.040 0.000 1.168 59 L HN -0.311 nan 8.230 nan 0.000 0.502 60 K N -1.337 119.065 120.400 0.003 0.000 2.308 60 K HA 0.173 4.493 4.320 0.000 0.000 0.197 60 K C 1.704 178.300 176.600 -0.006 0.000 1.049 60 K CA 1.026 57.316 56.287 0.005 0.000 0.991 60 K CB 0.021 32.527 32.500 0.010 0.000 0.836 60 K HN 0.114 nan 8.250 nan 0.000 0.500 61 V N 0.874 120.789 119.914 0.002 0.000 2.358 61 V HA -0.152 3.968 4.120 0.000 0.000 0.246 61 V C 1.912 178.006 176.094 -0.001 0.000 1.047 61 V CA 1.802 64.102 62.300 -0.001 0.000 1.035 61 V CB -0.497 31.331 31.823 0.007 0.000 0.658 61 V HN 0.342 nan 8.190 nan 0.000 0.452 62 F N 1.557 121.417 119.950 -0.150 0.000 2.293 62 F HA -0.020 4.507 4.527 0.000 0.000 0.297 62 F C 2.275 177.974 175.800 -0.169 0.000 1.089 62 F CA 1.654 59.537 58.000 -0.195 0.000 1.377 62 F CB -0.127 38.730 39.000 -0.238 0.000 1.051 62 F HN 0.046 nan 8.300 nan 0.000 0.511 63 K N 0.686 121.021 120.400 -0.108 0.000 2.103 63 K HA -0.242 4.078 4.320 0.000 0.000 0.207 63 K C 1.906 178.381 176.600 -0.208 0.000 1.048 63 K CA 1.922 58.113 56.287 -0.160 0.000 0.930 63 K CB -0.459 32.020 32.500 -0.034 0.000 0.716 63 K HN 0.342 nan 8.250 nan 0.000 0.444 64 Q N -1.060 118.644 119.800 -0.160 0.000 2.356 64 Q HA 0.352 4.692 4.340 0.000 0.000 0.205 64 Q C 1.100 177.013 176.000 -0.146 0.000 0.901 64 Q CA 0.721 56.450 55.803 -0.125 0.000 0.938 64 Q CB 0.355 29.050 28.738 -0.072 0.000 1.081 64 Q HN 0.359 nan 8.270 nan 0.000 0.517 65 A N -1.070 121.619 122.820 -0.218 0.000 2.238 65 A HA 0.175 4.495 4.320 0.000 0.000 0.210 65 A C 1.539 178.963 177.584 -0.267 0.000 1.179 65 A CA 0.447 52.364 52.037 -0.200 0.000 0.827 65 A CB 0.266 19.161 19.000 -0.174 0.000 0.856 65 A HN 0.218 nan 8.150 nan 0.000 0.488 66 V N -0.818 118.866 119.914 -0.384 0.000 2.795 66 V HA -0.056 4.064 4.120 0.000 0.000 0.243 66 V C 2.389 178.381 176.094 -0.170 0.000 1.069 66 V CA 1.835 63.927 62.300 -0.347 0.000 1.089 66 V CB 0.312 31.803 31.823 -0.552 0.000 0.756 66 V HN 0.642 nan 8.190 nan 0.000 0.471 67 E N 1.015 121.125 120.200 -0.151 0.000 2.047 67 E HA -0.198 4.152 4.350 0.000 0.000 0.191 67 E C 1.952 178.525 176.600 -0.044 0.000 0.987 67 E CA 1.436 57.787 56.400 -0.082 0.000 0.799 67 E CB -0.303 29.352 29.700 -0.075 0.000 0.752 67 E HN 0.436 nan 8.360 nan 0.000 0.449 68 N N -0.474 118.195 118.700 -0.051 0.000 2.513 68 N HA -0.092 4.648 4.740 0.000 0.000 0.187 68 N C 0.622 176.134 175.510 0.004 0.000 1.056 68 N CA 0.916 53.951 53.050 -0.026 0.000 0.907 68 N CB 0.327 38.793 38.487 -0.035 0.000 0.954 68 N HN 0.108 nan 8.380 nan 0.000 0.445 69 V N -0.316 119.612 119.914 0.023 0.000 3.528 69 V HA 0.127 4.247 4.120 0.000 0.000 0.294 69 V C 0.372 176.587 176.094 0.202 0.000 1.404 69 V CA -0.086 62.282 62.300 0.114 0.000 1.065 69 V CB 0.186 32.092 31.823 0.138 0.000 0.904 69 V HN 0.027 nan 8.190 nan 0.000 0.435 70 K N 3.766 124.227 120.400 0.102 0.000 2.338 70 K HA 0.223 4.543 4.320 0.000 0.000 0.290 70 K C -2.460 174.222 176.600 0.136 0.000 1.069 70 K CA -1.458 54.887 56.287 0.097 0.000 0.941 70 K CB 0.685 33.198 32.500 0.022 0.000 1.023 70 K HN 0.169 nan 8.250 nan 0.000 0.477 71 P HA 0.052 nan 4.420 nan 0.000 0.275 71 P C -0.005 177.365 177.300 0.117 0.000 1.276 71 P CA -0.144 63.091 63.100 0.225 0.000 0.782 71 P CB 1.321 33.268 31.700 0.412 0.000 0.851 72 R N 4.838 125.385 120.500 0.077 0.000 2.080 72 R HA -0.004 4.336 4.340 0.000 0.000 0.236 72 R C 0.655 176.983 176.300 0.046 0.000 1.137 72 R CA 1.813 57.941 56.100 0.046 0.000 0.943 72 R CB -0.313 30.006 30.300 0.032 0.000 0.846 72 R HN 0.466 nan 8.270 nan 0.000 0.431 73 M N 0.287 119.921 119.600 0.056 0.000 2.326 73 M HA 0.293 4.773 4.480 0.000 0.000 0.292 73 M C -1.303 175.044 176.300 0.078 0.000 1.081 73 M CA -0.666 54.667 55.300 0.055 0.000 0.919 73 M CB 2.823 35.449 32.600 0.043 0.000 1.634 73 M HN 0.137 nan 8.290 nan 0.000 0.451 74 E N 1.833 122.084 120.200 0.086 0.000 2.317 74 E HA 0.670 5.020 4.350 0.000 0.000 0.270 74 E C -1.195 175.469 176.600 0.107 0.000 0.885 74 E CA -1.166 55.300 56.400 0.109 0.000 0.760 74 E CB 2.194 31.979 29.700 0.143 0.000 1.227 74 E HN 0.541 nan 8.360 nan 0.000 0.434 75 V N 0.919 120.901 119.914 0.113 0.000 2.406 75 V HA 0.543 4.663 4.120 0.000 0.000 0.272 75 V C -0.326 175.846 176.094 0.129 0.000 1.043 75 V CA -0.686 61.688 62.300 0.122 0.000 0.915 75 V CB 0.363 32.252 31.823 0.111 0.000 0.988 75 V HN 0.641 nan 8.190 nan 0.000 0.466 76 R N 3.443 124.038 120.500 0.158 0.000 2.540 76 R HA 0.589 4.929 4.340 0.000 0.000 0.287 76 R C 0.369 176.760 176.300 0.151 0.000 0.980 76 R CA -0.418 55.783 56.100 0.168 0.000 0.966 76 R CB 1.793 32.233 30.300 0.232 0.000 1.106 76 R HN 0.855 nan 8.270 nan 0.000 0.480 77 S N 0.876 116.638 115.700 0.103 0.000 2.580 77 S HA 0.231 4.702 4.470 0.000 0.000 0.266 77 S C -0.158 174.447 174.600 0.007 0.000 1.354 77 S CA -0.016 58.212 58.200 0.046 0.000 1.008 77 S CB 0.553 63.764 63.200 0.019 0.000 0.898 77 S HN 0.570 nan 8.310 nan 0.000 0.555 78 R N 1.382 121.841 120.500 -0.067 0.000 2.634 78 R HA 0.436 4.776 4.340 0.000 0.000 0.263 78 R C -1.886 174.284 176.300 -0.217 0.000 1.060 78 R CA -0.625 55.362 56.100 -0.188 0.000 0.898 78 R CB 0.875 31.066 30.300 -0.181 0.000 1.253 78 R HN 0.544 nan 8.270 nan 0.000 0.461 79 R N 3.615 123.947 120.500 -0.281 0.000 2.337 79 R HA 0.386 4.726 4.340 0.000 0.000 0.319 79 R C -0.386 175.724 176.300 -0.316 0.000 0.954 79 R CA -0.301 55.639 56.100 -0.267 0.000 0.840 79 R CB 1.520 31.694 30.300 -0.211 0.000 1.164 79 R HN 0.621 nan 8.270 nan 0.000 0.472 80 V N 1.755 121.447 119.914 -0.369 0.000 2.398 80 V HA 0.395 4.515 4.120 0.000 0.000 0.236 80 V C 0.847 176.780 176.094 -0.269 0.000 1.054 80 V CA 1.006 63.080 62.300 -0.376 0.000 1.060 80 V CB 0.033 31.554 31.823 -0.504 0.000 0.707 80 V HN 0.865 nan 8.190 nan 0.000 0.480 81 G N -1.943 106.704 108.800 -0.257 0.000 2.030 81 G HA2 0.525 4.486 3.960 0.000 0.000 0.309 81 G HA3 0.525 4.486 3.960 0.000 0.000 0.309 81 G C 0.351 175.163 174.900 -0.146 0.000 1.668 81 G CA 0.050 45.048 45.100 -0.169 0.000 0.926 81 G HN 1.082 nan 8.290 nan 0.000 0.652 82 G N -0.110 108.620 108.800 -0.117 0.000 2.253 82 G HA2 0.342 4.302 3.960 0.000 0.000 0.251 82 G HA3 0.342 4.302 3.960 0.000 0.000 0.251 82 G C 0.704 175.549 174.900 -0.092 0.000 0.998 82 G CA 1.362 46.410 45.100 -0.085 0.000 0.621 82 G HN 2.632 nan 8.290 nan 0.000 0.524 83 A N -0.931 121.798 122.820 -0.150 0.000 2.601 83 A HA 0.725 5.046 4.320 0.000 0.000 0.291 83 A C -0.957 176.475 177.584 -0.254 0.000 1.075 83 A CA -0.068 51.879 52.037 -0.150 0.000 0.671 83 A CB 0.573 19.518 19.000 -0.091 0.000 1.277 83 A HN 0.635 nan 8.150 nan 0.000 0.417 84 N N 0.905 119.494 118.700 -0.186 0.000 2.626 84 N HA 0.435 5.175 4.740 0.000 0.000 0.249 84 N C -0.698 174.737 175.510 -0.125 0.000 1.021 84 N CA -0.410 52.522 53.050 -0.197 0.000 0.886 84 N CB 0.879 39.292 38.487 -0.123 0.000 1.149 84 N HN 0.659 nan 8.380 nan 0.000 0.517 85 Y N 0.917 121.068 120.300 -0.247 0.000 2.139 85 Y HA -0.082 4.468 4.550 0.000 0.000 0.368 85 Y C 0.974 176.693 175.900 -0.302 0.000 1.260 85 Y CA -0.413 57.391 58.100 -0.493 0.000 1.696 85 Y CB 0.510 38.633 38.460 -0.561 0.000 1.439 85 Y HN 0.245 nan 8.280 nan 0.000 0.707 86 Q N 0.699 120.424 119.800 -0.124 0.000 2.616 86 Q HA 0.262 4.602 4.340 0.000 0.000 0.250 86 Q C -1.494 174.577 176.000 0.119 0.000 0.991 86 Q CA -0.456 55.362 55.803 0.025 0.000 0.707 86 Q CB 1.774 30.534 28.738 0.038 0.000 1.247 86 Q HN 0.330 nan 8.270 nan 0.000 0.491 87 V N 5.005 125.024 119.914 0.175 0.000 2.421 87 V HA 0.116 4.236 4.120 0.000 0.000 0.271 87 V C -1.693 174.531 176.094 0.217 0.000 1.031 87 V CA -0.689 61.759 62.300 0.246 0.000 1.032 87 V CB -0.119 31.913 31.823 0.349 0.000 1.009 87 V HN 0.505 nan 8.190 nan 0.000 0.477 88 P HA 0.582 nan 4.420 nan 0.000 0.279 88 P C -0.564 176.806 177.300 0.116 0.000 1.252 88 P CA -0.433 62.745 63.100 0.131 0.000 0.811 88 P CB 1.715 33.477 31.700 0.105 0.000 1.035 89 M N -1.998 117.651 119.600 0.081 0.000 3.369 89 M HA 0.347 4.827 4.480 0.000 0.000 0.430 89 M C -1.586 174.729 176.300 0.025 0.000 1.693 89 M CA -0.873 54.456 55.300 0.047 0.000 0.893 89 M CB 0.935 33.552 32.600 0.028 0.000 2.867 89 M HN 0.034 nan 8.290 nan 0.000 0.523 90 E N 1.234 121.432 120.200 -0.003 0.000 2.301 90 E HA 0.530 4.880 4.350 0.000 0.000 0.275 90 E C -1.048 175.542 176.600 -0.016 0.000 1.030 90 E CA -0.862 55.533 56.400 -0.008 0.000 0.852 90 E CB 2.153 31.841 29.700 -0.021 0.000 1.060 90 E HN 0.377 nan 8.360 nan 0.000 0.401 91 V N 2.450 122.361 119.914 -0.004 0.000 2.257 91 V HA 0.107 4.227 4.120 0.000 0.000 0.269 91 V C 0.202 176.283 176.094 -0.022 0.000 1.040 91 V CA -0.698 61.596 62.300 -0.009 0.000 0.813 91 V CB 0.870 32.703 31.823 0.017 0.000 1.065 91 V HN 0.605 nan 8.190 nan 0.000 0.457 92 S N 7.027 122.704 115.700 -0.037 0.000 2.561 92 S HA 0.056 4.526 4.470 0.000 0.000 0.294 92 S C -0.579 173.999 174.600 -0.036 0.000 1.294 92 S CA -0.364 57.813 58.200 -0.038 0.000 1.055 92 S CB 0.931 64.103 63.200 -0.047 0.000 0.819 92 S HN 0.675 nan 8.310 nan 0.000 0.503 93 P HA -0.204 nan 4.420 nan 0.000 0.216 93 P C 0.930 178.206 177.300 -0.038 0.000 1.154 93 P CA 1.446 64.528 63.100 -0.031 0.000 0.865 93 P CB 0.011 31.697 31.700 -0.024 0.000 0.789 94 R N -0.503 119.975 120.500 -0.037 0.000 2.211 94 R HA -0.121 4.219 4.340 0.000 0.000 0.240 94 R C 2.648 178.916 176.300 -0.053 0.000 1.144 94 R CA 1.339 57.415 56.100 -0.039 0.000 0.992 94 R CB -0.657 29.622 30.300 -0.036 0.000 0.869 94 R HN 0.246 nan 8.270 nan 0.000 0.462 95 R N 0.661 121.124 120.500 -0.061 0.000 2.062 95 R HA 0.008 4.348 4.340 0.000 0.000 0.218 95 R C 2.047 178.279 176.300 -0.113 0.000 1.161 95 R CA 0.523 56.573 56.100 -0.084 0.000 0.994 95 R CB 0.030 30.287 30.300 -0.072 0.000 0.888 95 R HN 0.128 nan 8.270 nan 0.000 0.442 96 Q N 0.470 120.219 119.800 -0.085 0.000 2.124 96 Q HA -0.376 3.964 4.340 0.000 0.000 0.215 96 Q C 2.095 178.023 176.000 -0.120 0.000 1.015 96 Q CA 2.622 58.375 55.803 -0.084 0.000 0.890 96 Q CB -0.176 28.540 28.738 -0.037 0.000 0.966 96 Q HN 0.472 nan 8.270 nan 0.000 0.412 97 Q N -0.316 119.428 119.800 -0.092 0.000 2.020 97 Q HA -0.136 4.204 4.340 0.000 0.000 0.198 97 Q C 2.169 178.102 176.000 -0.112 0.000 0.974 97 Q CA 1.707 57.461 55.803 -0.082 0.000 0.829 97 Q CB 0.079 28.790 28.738 -0.046 0.000 0.894 97 Q HN 0.276 nan 8.270 nan 0.000 0.433 98 S N 1.052 116.682 115.700 -0.116 0.000 2.389 98 S HA -0.237 4.233 4.470 0.000 0.000 0.231 98 S C 1.860 176.313 174.600 -0.245 0.000 1.052 98 S CA 1.493 59.613 58.200 -0.133 0.000 1.053 98 S CB -0.500 62.629 63.200 -0.118 0.000 0.886 98 S HN 0.312 nan 8.310 nan 0.000 0.456 99 L N 1.195 122.184 121.223 -0.390 0.000 1.937 99 L HA -0.146 4.194 4.340 0.000 0.000 0.213 99 L C 2.928 179.287 176.870 -0.852 0.000 1.077 99 L CA 1.294 55.640 54.840 -0.824 0.000 0.758 99 L CB -1.021 40.393 42.059 -1.076 0.000 0.888 99 L HN 0.355 nan 8.230 nan 0.000 0.433 100 A N 0.165 122.659 122.820 -0.542 0.000 1.909 100 A HA -0.284 4.036 4.320 0.000 0.000 0.221 100 A C 2.241 179.849 177.584 0.040 0.000 1.223 100 A CA 2.277 54.286 52.037 -0.046 0.000 0.658 100 A CB -1.202 17.818 19.000 0.034 0.000 0.831 100 A HN 0.425 nan 8.150 nan 0.000 0.462 101 L N -1.599 119.625 121.223 0.001 0.000 1.990 101 L HA -0.271 4.069 4.340 0.000 0.000 0.213 101 L C 2.868 179.841 176.870 0.171 0.000 1.072 101 L CA 2.195 57.137 54.840 0.170 0.000 0.755 101 L CB -0.568 41.589 42.059 0.164 0.000 0.889 101 L HN 0.486 nan 8.230 nan 0.000 0.432 102 R N -0.708 119.792 120.500 -0.001 0.000 2.091 102 R HA -0.215 4.125 4.340 0.000 0.000 0.238 102 R C 2.287 178.671 176.300 0.140 0.000 1.136 102 R CA 1.826 57.924 56.100 -0.003 0.000 0.959 102 R CB -0.228 29.991 30.300 -0.135 0.000 0.856 102 R HN 0.339 nan 8.270 nan 0.000 0.437 103 W N 0.606 121.947 121.300 0.068 0.000 2.333 103 W HA -0.200 4.460 4.660 0.000 0.000 0.316 103 W C 2.023 178.593 176.519 0.084 0.000 1.215 103 W CA 0.466 57.847 57.345 0.059 0.000 1.278 103 W CB -1.063 28.422 29.460 0.041 0.000 1.154 103 W HN 0.155 nan 8.180 nan 0.000 0.486 104 L N -0.157 121.284 121.223 0.364 0.000 2.013 104 L HA -0.212 4.128 4.340 0.000 0.000 0.212 104 L C 2.260 179.317 176.870 0.310 0.000 1.073 104 L CA 1.572 56.599 54.840 0.312 0.000 0.753 104 L CB -1.893 40.370 42.059 0.340 0.000 0.890 104 L HN -0.126 nan 8.230 nan 0.000 0.432 105 V N -0.731 119.359 119.914 0.293 0.000 2.515 105 V HA -0.267 3.853 4.120 0.000 0.000 0.250 105 V C 2.521 178.679 176.094 0.107 0.000 1.058 105 V CA 1.310 63.694 62.300 0.141 0.000 1.064 105 V CB -0.446 31.374 31.823 -0.006 0.000 0.675 105 V HN 0.527 nan 8.190 nan 0.000 0.461 106 Q N -0.142 119.742 119.800 0.139 0.000 2.062 106 Q HA 0.008 4.349 4.340 0.000 0.000 0.196 106 Q C 2.416 178.479 176.000 0.106 0.000 0.967 106 Q CA 1.347 57.220 55.803 0.116 0.000 0.832 106 Q CB -0.388 28.440 28.738 0.149 0.000 0.899 106 Q HN 0.618 nan 8.270 nan 0.000 0.442 107 A N 1.077 123.974 122.820 0.128 0.000 2.076 107 A HA -0.127 4.193 4.320 0.000 0.000 0.220 107 A C 2.150 179.788 177.584 0.090 0.000 1.160 107 A CA 1.539 53.633 52.037 0.095 0.000 0.653 107 A CB -0.543 18.514 19.000 0.096 0.000 0.801 107 A HN 0.390 nan 8.150 nan 0.000 0.455 108 A N 0.188 123.072 122.820 0.107 0.000 1.874 108 A HA -0.102 4.218 4.320 0.000 0.000 0.214 108 A C 1.887 179.505 177.584 0.057 0.000 1.189 108 A CA 1.223 53.315 52.037 0.093 0.000 0.615 108 A CB -0.496 18.575 19.000 0.117 0.000 0.830 108 A HN 0.557 nan 8.150 nan 0.000 0.443 109 N N -0.034 118.696 118.700 0.050 0.000 2.364 109 N HA -0.152 4.588 4.740 0.000 0.000 0.183 109 N C 1.759 177.287 175.510 0.030 0.000 1.022 109 N CA 1.300 54.369 53.050 0.032 0.000 0.883 109 N CB -0.181 38.322 38.487 0.027 0.000 0.965 109 N HN 0.671 nan 8.380 nan 0.000 0.438 110 Q N 0.419 120.242 119.800 0.038 0.000 2.137 110 Q HA 0.070 4.410 4.340 0.000 0.000 0.198 110 Q C 0.449 176.466 176.000 0.028 0.000 0.960 110 Q CA 0.274 56.095 55.803 0.031 0.000 0.847 110 Q CB 0.136 28.894 28.738 0.033 0.000 0.915 110 Q HN 0.227 nan 8.270 nan 0.000 0.448 111 R N 1.975 122.496 120.500 0.034 0.000 2.644 111 R HA -0.094 4.246 4.340 0.000 0.000 0.265 111 R C -1.606 174.707 176.300 0.022 0.000 0.985 111 R CA -0.292 55.828 56.100 0.034 0.000 1.097 111 R CB 0.022 30.345 30.300 0.038 0.000 0.931 111 R HN 0.155 nan 8.270 nan 0.000 0.419 112 P HA -0.037 nan 4.420 nan 0.000 0.241 112 P C -0.671 176.634 177.300 0.008 0.000 1.191 112 P CA 0.622 63.733 63.100 0.018 0.000 0.771 112 P CB 0.299 32.014 31.700 0.025 0.000 0.929 113 E N 1.222 121.420 120.200 -0.004 0.000 2.493 113 E HA -0.024 4.326 4.350 0.000 0.000 0.255 113 E C 1.016 177.596 176.600 -0.032 0.000 0.999 113 E CA 0.252 56.628 56.400 -0.040 0.000 0.934 113 E CB 0.467 30.096 29.700 -0.118 0.000 0.940 113 E HN 0.333 nan 8.360 nan 0.000 0.473 114 R N 2.210 122.695 120.500 -0.025 0.000 2.299 114 R HA 0.078 4.418 4.340 0.000 0.000 0.197 114 R C 0.514 176.802 176.300 -0.019 0.000 0.971 114 R CA 0.307 56.398 56.100 -0.015 0.000 1.030 114 R CB 0.303 30.599 30.300 -0.006 0.000 0.932 114 R HN 0.186 nan 8.270 nan 0.000 0.477 115 R N 0.017 120.496 120.500 -0.035 0.000 2.445 115 R HA 0.350 4.691 4.340 0.000 0.000 0.308 115 R C 0.519 176.797 176.300 -0.037 0.000 0.961 115 R CA -0.234 55.848 56.100 -0.031 0.000 0.862 115 R CB 1.652 31.933 30.300 -0.032 0.000 1.144 115 R HN -0.019 nan 8.270 nan 0.000 0.447 116 A N 2.666 125.476 122.820 -0.017 0.000 1.978 116 A HA -0.195 4.125 4.320 0.000 0.000 0.220 116 A C 1.978 179.559 177.584 -0.005 0.000 1.170 116 A CA 2.099 54.131 52.037 -0.009 0.000 0.636 116 A CB -0.369 18.631 19.000 0.000 0.000 0.810 116 A HN 0.834 nan 8.150 nan 0.000 0.448 117 A N 0.041 122.857 122.820 -0.007 0.000 1.841 117 A HA 0.001 4.321 4.320 0.000 0.000 0.214 117 A C 2.290 179.855 177.584 -0.032 0.000 1.195 117 A CA 2.240 54.279 52.037 0.003 0.000 0.611 117 A CB -1.403 17.604 19.000 0.011 0.000 0.835 117 A HN 1.037 nan 8.150 nan 0.000 0.443 118 V N -0.971 118.881 119.914 -0.104 0.000 2.380 118 V HA -0.341 3.779 4.120 0.000 0.000 0.251 118 V C 2.297 178.177 176.094 -0.356 0.000 1.063 118 V CA 2.240 64.366 62.300 -0.290 0.000 1.055 118 V CB -1.262 30.303 31.823 -0.429 0.000 0.657 118 V HN 0.518 nan 8.190 nan 0.000 0.455 119 R N 0.372 120.766 120.500 -0.176 0.000 2.070 119 R HA -0.047 4.293 4.340 0.000 0.000 0.232 119 R C 2.410 178.742 176.300 0.053 0.000 1.138 119 R CA 1.951 58.014 56.100 -0.061 0.000 0.936 119 R CB -0.573 29.718 30.300 -0.015 0.000 0.839 119 R HN 0.457 nan 8.270 nan 0.000 0.429 120 I N 0.936 121.557 120.570 0.086 0.000 2.361 120 I HA -0.184 3.986 4.170 0.000 0.000 0.251 120 I C 2.449 178.677 176.117 0.184 0.000 1.133 120 I CA 1.235 62.651 61.300 0.193 0.000 1.413 120 I CB -1.552 36.586 38.000 0.231 0.000 1.073 120 I HN 0.153 nan 8.210 nan 0.000 0.424 121 A N 0.630 123.524 122.820 0.124 0.000 1.855 121 A HA -0.157 4.163 4.320 0.000 0.000 0.213 121 A C 2.192 179.908 177.584 0.221 0.000 1.195 121 A CA 0.979 53.102 52.037 0.143 0.000 0.610 121 A CB -1.158 17.921 19.000 0.132 0.000 0.837 121 A HN 0.464 nan 8.150 nan 0.000 0.444 122 H N -1.551 117.548 119.070 0.049 0.000 2.489 122 H HA -0.109 4.447 4.556 0.000 0.000 0.295 122 H C 1.874 177.230 175.328 0.046 0.000 1.082 122 H CA 1.241 57.313 56.048 0.040 0.000 1.295 122 H CB 0.315 30.098 29.762 0.036 0.000 1.380 122 H HN 0.525 nan 8.280 nan 0.000 0.548 123 E N 0.938 121.255 120.200 0.194 0.000 2.385 123 E HA 0.019 4.369 4.350 0.000 0.000 0.194 123 E C 1.673 178.341 176.600 0.114 0.000 1.013 123 E CA 0.105 56.593 56.400 0.146 0.000 0.866 123 E CB 0.095 29.895 29.700 0.167 0.000 0.832 123 E HN 0.406 nan 8.360 nan 0.000 0.500 124 L N -0.217 121.074 121.223 0.113 0.000 2.567 124 L HA 0.175 4.516 4.340 0.000 0.000 0.225 124 L C 1.931 178.819 176.870 0.030 0.000 1.119 124 L CA 0.134 55.010 54.840 0.061 0.000 0.871 124 L CB -0.037 42.076 42.059 0.089 0.000 1.036 124 L HN 0.227 nan 8.230 nan 0.000 0.459 125 M N -0.789 118.836 119.600 0.042 0.000 2.384 125 M HA -0.059 4.421 4.480 0.000 0.000 0.258 125 M C 1.422 177.723 176.300 0.001 0.000 1.130 125 M CA 1.319 56.626 55.300 0.012 0.000 1.187 125 M CB -0.139 32.459 32.600 -0.002 0.000 1.307 125 M HN 0.038 nan 8.290 nan 0.000 0.468 126 D N 0.871 121.280 120.400 0.014 0.000 2.218 126 D HA -0.059 4.581 4.640 0.000 0.000 0.204 126 D C 1.724 178.025 176.300 0.002 0.000 0.976 126 D CA 1.204 55.208 54.000 0.006 0.000 0.853 126 D CB -0.001 40.810 40.800 0.019 0.000 0.939 126 D HN 0.319 nan 8.370 nan 0.000 0.481 127 A N 0.379 123.202 122.820 0.005 0.000 1.935 127 A HA 0.246 4.566 4.320 0.000 0.000 0.214 127 A C 2.221 179.786 177.584 -0.032 0.000 1.178 127 A CA 1.249 53.280 52.037 -0.009 0.000 0.640 127 A CB -0.516 18.481 19.000 -0.005 0.000 0.825 127 A HN 0.186 nan 8.150 nan 0.000 0.447 128 A N 0.179 122.978 122.820 -0.035 0.000 1.883 128 A HA -0.221 4.099 4.320 0.000 0.000 0.217 128 A C 2.031 179.595 177.584 -0.032 0.000 1.186 128 A CA 1.941 53.952 52.037 -0.044 0.000 0.624 128 A CB -0.575 18.404 19.000 -0.035 0.000 0.822 128 A HN 0.663 nan 8.150 nan 0.000 0.444 129 E N -1.297 118.889 120.200 -0.024 0.000 2.028 129 E HA 0.106 4.456 4.350 0.000 0.000 0.191 129 E C 0.962 177.549 176.600 -0.021 0.000 0.988 129 E CA 1.022 57.409 56.400 -0.021 0.000 0.799 129 E CB -0.153 29.535 29.700 -0.019 0.000 0.755 129 E HN 0.823 nan 8.360 nan 0.000 0.447 130 G N 0.815 109.603 108.800 -0.020 0.000 2.441 130 G HA2 -0.141 3.819 3.960 0.000 0.000 0.139 130 G HA3 -0.141 3.819 3.960 0.000 0.000 0.139 130 G C 0.041 174.929 174.900 -0.020 0.000 1.067 130 G CA 0.089 45.176 45.100 -0.021 0.000 0.766 130 G HN 0.342 nan 8.290 nan 0.000 0.484 131 K N -0.991 119.399 120.400 -0.017 0.000 2.722 131 K HA 0.461 4.781 4.320 0.000 0.000 0.174 131 K C 0.912 177.505 176.600 -0.012 0.000 1.173 131 K CA 0.016 56.292 56.287 -0.017 0.000 1.143 131 K CB 0.292 32.783 32.500 -0.016 0.000 0.850 131 K HN 0.750 nan 8.250 nan 0.000 0.477 132 G N 0.265 109.060 108.800 -0.008 0.000 2.489 132 G HA2 0.349 4.309 3.960 0.000 0.000 0.271 132 G HA3 0.349 4.309 3.960 0.000 0.000 0.271 132 G C 0.772 175.671 174.900 -0.002 0.000 1.427 132 G CA -0.158 44.946 45.100 0.007 0.000 1.057 132 G HN 0.186 nan 8.290 nan 0.000 0.532 133 G N -0.931 107.877 108.800 0.013 0.000 2.459 133 G HA2 0.223 4.183 3.960 0.000 0.000 0.213 133 G HA3 0.223 4.183 3.960 0.000 0.000 0.213 133 G C 1.819 176.700 174.900 -0.031 0.000 1.155 133 G CA 1.465 46.563 45.100 -0.003 0.000 0.811 133 G HN 0.850 nan 8.290 nan 0.000 0.534 134 A N 0.396 123.222 122.820 0.010 0.000 2.014 134 A HA 0.194 4.514 4.320 0.000 0.000 0.218 134 A C 2.493 180.032 177.584 -0.076 0.000 1.163 134 A CA 1.409 53.455 52.037 0.013 0.000 0.652 134 A CB -0.349 18.740 19.000 0.148 0.000 0.808 134 A HN 0.209 nan 8.150 nan 0.000 0.449 135 V N 0.446 120.329 119.914 -0.052 0.000 2.343 135 V HA -0.215 3.905 4.120 0.000 0.000 0.247 135 V C 2.330 178.345 176.094 -0.132 0.000 1.051 135 V CA 1.969 64.226 62.300 -0.072 0.000 1.036 135 V CB -0.554 31.243 31.823 -0.042 0.000 0.654 135 V HN 0.395 nan 8.190 nan 0.000 0.451 136 K N 0.139 120.461 120.400 -0.131 0.000 2.362 136 K HA -0.047 4.273 4.320 0.000 0.000 0.200 136 K C 1.927 178.384 176.600 -0.238 0.000 1.046 136 K CA 0.830 57.031 56.287 -0.145 0.000 0.952 136 K CB -0.092 32.348 32.500 -0.099 0.000 0.753 136 K HN 0.442 nan 8.250 nan 0.000 0.466 137 K N 0.228 120.395 120.400 -0.389 0.000 2.352 137 K HA 0.011 4.331 4.320 0.000 0.000 0.194 137 K C 1.899 177.932 176.600 -0.946 0.000 1.038 137 K CA 0.143 56.021 56.287 -0.682 0.000 1.023 137 K CB 0.451 32.366 32.500 -0.975 0.000 0.840 137 K HN 0.028 nan 8.250 nan 0.000 0.519 138 K N 1.898 121.888 120.400 -0.683 0.000 2.044 138 K HA -0.073 4.247 4.320 0.000 0.000 0.204 138 K C 1.442 177.915 176.600 -0.212 0.000 1.045 138 K CA 1.084 57.103 56.287 -0.447 0.000 0.951 138 K CB 0.227 32.650 32.500 -0.128 0.000 0.738 138 K HN 0.046 nan 8.250 nan 0.000 0.443 139 E N 0.601 120.703 120.200 -0.163 0.000 2.204 139 E HA -0.188 4.162 4.350 0.000 0.000 0.194 139 E C 1.369 177.912 176.600 -0.095 0.000 0.989 139 E CA 1.251 57.593 56.400 -0.095 0.000 0.824 139 E CB -0.025 29.630 29.700 -0.076 0.000 0.756 139 E HN 0.393 nan 8.360 nan 0.000 0.477 140 D N -0.189 120.125 120.400 -0.143 0.000 2.312 140 D HA -0.090 4.550 4.640 0.000 0.000 0.211 140 D C 1.665 177.914 176.300 -0.084 0.000 0.964 140 D CA 0.370 54.302 54.000 -0.113 0.000 0.877 140 D CB 0.391 41.106 40.800 -0.142 0.000 0.924 140 D HN -0.072 nan 8.370 nan 0.000 0.515 141 V N 0.247 120.100 119.914 -0.101 0.000 2.649 141 V HA -0.076 4.044 4.120 0.000 0.000 0.248 141 V C 1.973 178.079 176.094 0.020 0.000 1.054 141 V CA 1.181 63.474 62.300 -0.012 0.000 1.073 141 V CB -0.180 31.671 31.823 0.047 0.000 0.699 141 V HN 0.210 nan 8.190 nan 0.000 0.463 142 E N 0.016 120.216 120.200 -0.000 0.000 2.106 142 E HA -0.178 4.172 4.350 0.000 0.000 0.192 142 E C 2.412 179.016 176.600 0.007 0.000 0.984 142 E CA 0.837 57.243 56.400 0.011 0.000 0.806 142 E CB -0.149 29.551 29.700 0.001 0.000 0.750 142 E HN 0.495 nan 8.360 nan 0.000 0.458 143 R N 0.204 120.701 120.500 -0.006 0.000 2.083 143 R HA -0.149 4.191 4.340 0.000 0.000 0.237 143 R C 2.395 178.704 176.300 0.015 0.000 1.137 143 R CA 1.426 57.525 56.100 -0.001 0.000 0.951 143 R CB -0.198 30.095 30.300 -0.012 0.000 0.851 143 R HN 0.181 nan 8.270 nan 0.000 0.434 144 M N 0.698 120.312 119.600 0.023 0.000 2.065 144 M HA -0.080 4.400 4.480 0.000 0.000 0.259 144 M C 1.540 177.875 176.300 0.058 0.000 1.071 144 M CA 1.235 56.563 55.300 0.045 0.000 1.109 144 M CB -1.328 31.305 32.600 0.054 0.000 1.313 144 M HN 0.082 nan 8.290 nan 0.000 0.408 145 A N 0.033 122.887 122.820 0.057 0.000 2.433 145 A HA 0.083 4.403 4.320 0.000 0.000 0.250 145 A C 1.297 178.902 177.584 0.035 0.000 1.113 145 A CA 0.335 52.405 52.037 0.055 0.000 0.794 145 A CB 0.095 19.127 19.000 0.053 0.000 1.067 145 A HN 0.630 nan 8.150 nan 0.000 0.510 146 E N -2.074 118.141 120.200 0.025 0.000 4.474 146 E HA -0.405 3.945 4.350 0.000 0.000 0.187 146 E C 1.742 178.339 176.600 -0.005 0.000 1.300 146 E CA 2.454 58.857 56.400 0.005 0.000 2.301 146 E CB -1.873 27.828 29.700 0.002 0.000 1.864 146 E HN 1.199 nan 8.360 nan 0.000 0.361 147 A N 1.041 123.864 122.820 0.005 0.000 1.908 147 A HA -0.144 4.176 4.320 0.000 0.000 0.218 147 A C 1.703 179.292 177.584 0.008 0.000 1.181 147 A CA 1.897 53.935 52.037 0.002 0.000 0.627 147 A CB -0.432 18.577 19.000 0.015 0.000 0.818 147 A HN 0.391 nan 8.150 nan 0.000 0.445 148 N N -1.041 117.690 118.700 0.052 0.000 2.336 148 N HA -0.008 4.732 4.740 0.000 0.000 0.189 148 N C 1.440 176.988 175.510 0.064 0.000 1.113 148 N CA 0.043 53.166 53.050 0.122 0.000 0.858 148 N CB -0.022 38.586 38.487 0.200 0.000 0.970 148 N HN 0.511 nan 8.380 nan 0.000 0.471 149 R N 1.319 121.818 120.500 -0.002 0.000 2.355 149 R HA -0.056 4.284 4.340 0.000 0.000 0.219 149 R C 1.830 178.062 176.300 -0.114 0.000 1.107 149 R CA 0.657 56.742 56.100 -0.024 0.000 1.021 149 R CB 0.027 30.314 30.300 -0.022 0.000 0.852 149 R HN 0.110 nan 8.270 nan 0.000 0.475 150 A N 0.550 123.220 122.820 -0.249 0.000 1.873 150 A HA -0.195 4.125 4.320 0.000 0.000 0.218 150 A C 0.675 177.941 177.584 -0.530 0.000 1.193 150 A CA 1.197 52.944 52.037 -0.484 0.000 0.629 150 A CB -0.536 17.982 19.000 -0.804 0.000 0.826 150 A HN 0.484 nan 8.150 nan 0.000 0.447 151 Y N -0.874 119.291 120.300 -0.226 0.000 2.880 151 Y HA 0.572 5.122 4.550 0.000 0.000 0.386 151 Y C 1.354 177.082 175.900 -0.287 0.000 1.172 151 Y CA -0.132 57.723 58.100 -0.408 0.000 1.770 151 Y CB -0.530 37.669 38.460 -0.435 0.000 1.809 151 Y HN 0.250 nan 8.280 nan 0.000 0.472 152 A N -0.176 122.613 122.820 -0.052 0.000 2.197 152 A HA -0.041 4.279 4.320 0.000 0.000 0.210 152 A C 1.616 179.231 177.584 0.053 0.000 1.180 152 A CA 0.123 52.177 52.037 0.029 0.000 0.846 152 A CB -0.522 18.502 19.000 0.040 0.000 0.884 152 A HN 0.714 nan 8.150 nan 0.000 0.487 153 H N -1.863 117.146 119.070 -0.101 0.000 2.572 153 H HA 0.099 4.655 4.556 0.000 0.000 0.278 153 H C -0.231 175.251 175.328 0.257 0.000 1.050 153 H CA 0.081 56.142 56.048 0.020 0.000 1.168 153 H CB -0.890 28.862 29.762 -0.018 0.000 1.316 153 H HN 0.684 nan 8.280 nan 0.000 0.610 154 Y N 0.967 121.212 120.300 -0.091 0.000 2.751 154 Y HA 0.294 4.844 4.550 0.000 0.000 0.289 154 Y C 1.300 177.346 175.900 0.242 0.000 1.110 154 Y CA -0.770 57.339 58.100 0.015 0.000 1.251 154 Y CB 0.441 38.886 38.460 -0.026 0.000 1.178 154 Y HN 0.095 nan 8.280 nan 0.000 0.540 155 R N 0.785 121.487 120.500 0.336 0.000 2.211 155 R HA -0.182 4.158 4.340 0.000 0.000 0.240 155 R C 0.631 177.082 176.300 0.252 0.000 1.144 155 R CA 1.062 57.319 56.100 0.262 0.000 0.992 155 R CB -0.326 30.052 30.300 0.130 0.000 0.869 155 R HN 0.507 nan 8.270 nan 0.000 0.462 156 W N 0.000 121.347 121.300 0.078 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.373 57.345 0.047 0.000 1.226 156 W CB 0.000 29.478 29.460 0.029 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535