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 2hhh_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 0.000 177.585 177.584 0.002 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 3 R N -0.486 120.015 120.500 0.002 0.000 2.373 3 R HA 0.236 4.576 4.340 0.000 0.000 0.221 3 R C 1.709 178.011 176.300 0.003 0.000 0.893 3 R CA 0.459 56.561 56.100 0.003 0.000 1.049 3 R CB 0.500 30.801 30.300 0.002 0.000 1.119 3 R HN 0.602 nan 8.270 nan 0.000 0.535 4 R N -0.189 120.312 120.500 0.002 0.000 2.086 4 R HA 0.249 4.589 4.340 0.000 0.000 0.194 4 R C 0.813 177.114 176.300 0.002 0.000 1.312 4 R CA -0.125 55.976 56.100 0.001 0.000 1.145 4 R CB 0.106 30.406 30.300 0.000 0.000 1.050 4 R HN -0.088 nan 8.270 nan 0.000 0.479 5 R N 0.764 121.264 120.500 0.000 0.000 2.745 5 R HA 0.208 4.548 4.340 0.000 0.000 0.251 5 R C 1.048 177.347 176.300 -0.000 0.000 1.257 5 R CA -0.062 56.037 56.100 -0.000 0.000 1.102 5 R CB 0.224 30.523 30.300 -0.002 0.000 1.151 5 R HN 0.050 nan 8.270 nan 0.000 0.571 6 R N -0.438 120.061 120.500 -0.002 0.000 2.535 6 R HA 0.226 4.566 4.340 0.000 0.000 0.323 6 R C -0.925 175.371 176.300 -0.006 0.000 0.979 6 R CA 0.504 56.603 56.100 -0.003 0.000 1.120 6 R CB 0.791 31.090 30.300 -0.002 0.000 1.306 6 R HN 0.741 nan 8.270 nan 0.000 0.540 7 A N 2.551 125.368 122.820 -0.006 0.000 1.658 7 A HA -0.200 4.120 4.320 0.000 0.000 0.220 7 A C -0.100 177.478 177.584 -0.010 0.000 1.266 7 A CA 0.994 53.026 52.037 -0.008 0.000 0.697 7 A CB -1.156 17.838 19.000 -0.010 0.000 1.180 7 A HN 0.595 nan 8.150 nan 0.000 0.226 8 E N 1.176 121.370 120.200 -0.009 0.000 2.422 8 E HA 0.465 4.815 4.350 0.000 0.000 0.260 8 E C 0.269 176.862 176.600 -0.012 0.000 1.108 8 E CA -0.202 56.192 56.400 -0.010 0.000 0.943 8 E CB 0.203 29.899 29.700 -0.007 0.000 0.961 8 E HN 0.803 nan 8.360 nan 0.000 0.443 9 V N 1.859 121.765 119.914 -0.014 0.000 2.881 9 V HA 0.127 4.247 4.120 0.000 0.000 0.303 9 V C 0.903 176.989 176.094 -0.013 0.000 1.070 9 V CA -0.282 62.008 62.300 -0.016 0.000 1.074 9 V CB 0.583 32.395 31.823 -0.018 0.000 1.012 9 V HN 0.545 nan 8.190 nan 0.000 0.482 10 R N 2.352 122.843 120.500 -0.015 0.000 2.389 10 R HA 0.301 4.641 4.340 0.000 0.000 0.295 10 R C -0.622 175.672 176.300 -0.010 0.000 1.075 10 R CA -0.546 55.546 56.100 -0.013 0.000 1.005 10 R CB 0.431 30.722 30.300 -0.015 0.000 0.987 10 R HN 0.536 nan 8.270 nan 0.000 0.452 11 Q N 2.625 122.421 119.800 -0.006 0.000 2.296 11 Q HA 0.236 4.576 4.340 0.000 0.000 0.257 11 Q C -0.759 175.240 176.000 -0.001 0.000 0.942 11 Q CA -0.240 55.562 55.803 -0.003 0.000 0.939 11 Q CB 0.986 29.724 28.738 0.000 0.000 1.198 11 Q HN 0.302 nan 8.270 nan 0.000 0.429 12 L N 1.329 122.552 121.223 -0.000 0.000 2.488 12 L HA 0.388 4.728 4.340 0.000 0.000 0.249 12 L C 0.316 177.192 176.870 0.009 0.000 1.151 12 L CA -0.540 54.301 54.840 0.001 0.000 0.806 12 L CB 0.411 42.468 42.059 -0.002 0.000 1.261 12 L HN 0.381 nan 8.230 nan 0.000 0.484 13 Q N 1.593 121.401 119.800 0.013 0.000 2.282 13 Q HA 0.427 4.767 4.340 0.000 0.000 0.260 13 Q C -2.262 173.758 176.000 0.034 0.000 0.964 13 Q CA -2.095 53.722 55.803 0.022 0.000 0.880 13 Q CB 1.417 30.168 28.738 0.022 0.000 1.286 13 Q HN 0.336 nan 8.270 nan 0.000 0.445 14 P HA -0.150 nan 4.420 nan 0.000 0.271 14 P C -0.120 177.231 177.300 0.085 0.000 1.233 14 P CA -0.114 63.025 63.100 0.064 0.000 0.795 14 P CB 0.765 32.504 31.700 0.065 0.000 0.936 15 D N 0.462 120.937 120.400 0.125 0.000 2.399 15 D HA -0.010 4.630 4.640 0.000 0.000 0.241 15 D C 1.153 177.562 176.300 0.183 0.000 1.133 15 D CA -0.260 53.855 54.000 0.192 0.000 0.890 15 D CB 0.597 41.577 40.800 0.301 0.000 1.201 15 D HN 0.102 nan 8.370 nan 0.000 0.432 16 L N 3.386 124.733 121.223 0.206 0.000 2.610 16 L HA -0.021 4.319 4.340 0.000 0.000 0.232 16 L C 1.486 178.388 176.870 0.053 0.000 1.149 16 L CA 0.391 55.304 54.840 0.123 0.000 0.872 16 L CB -0.449 41.685 42.059 0.125 0.000 0.992 16 L HN 0.313 nan 8.230 nan 0.000 0.447 17 V N -2.205 117.758 119.914 0.083 0.000 3.204 17 V HA -0.063 4.057 4.120 0.000 0.000 0.218 17 V C 1.885 177.917 176.094 -0.104 0.000 1.159 17 V CA 0.320 62.546 62.300 -0.122 0.000 1.282 17 V CB -0.521 31.109 31.823 -0.322 0.000 1.225 17 V HN 0.068 nan 8.190 nan 0.000 0.509 18 Y N 1.491 121.832 120.300 0.068 0.000 2.395 18 Y HA 0.350 4.900 4.550 0.000 0.000 0.293 18 Y C 1.980 177.924 175.900 0.073 0.000 1.123 18 Y CA 0.867 59.014 58.100 0.077 0.000 1.227 18 Y CB -0.485 38.053 38.460 0.130 0.000 1.012 18 Y HN 0.476 nan 8.280 nan 0.000 0.552 19 G N 0.288 109.232 108.800 0.240 0.000 2.149 19 G HA2 -0.258 3.702 3.960 0.000 0.000 0.235 19 G HA3 -0.258 3.702 3.960 0.000 0.000 0.235 19 G C -0.447 174.541 174.900 0.147 0.000 1.018 19 G CA 0.185 45.375 45.100 0.150 0.000 0.728 19 G HN 0.391 nan 8.290 nan 0.000 0.508 20 D N 0.294 120.804 120.400 0.182 0.000 2.303 20 D HA 0.440 5.080 4.640 0.000 0.000 0.236 20 D C 1.873 178.228 176.300 0.093 0.000 1.068 20 D CA 0.059 54.140 54.000 0.135 0.000 0.830 20 D CB 1.869 42.760 40.800 0.151 0.000 1.109 20 D HN 0.463 nan 8.370 nan 0.000 0.496 21 V N 3.500 123.455 119.914 0.068 0.000 2.307 21 V HA -0.177 3.943 4.120 0.000 0.000 0.245 21 V C 2.402 178.521 176.094 0.042 0.000 1.045 21 V CA 1.072 63.399 62.300 0.044 0.000 1.024 21 V CB -0.987 30.856 31.823 0.032 0.000 0.651 21 V HN 0.554 nan 8.190 nan 0.000 0.449 22 L N 0.588 121.849 121.223 0.063 0.000 2.089 22 L HA -0.145 4.195 4.340 0.000 0.000 0.213 22 L C 2.385 179.343 176.870 0.147 0.000 1.079 22 L CA 2.284 57.177 54.840 0.087 0.000 0.758 22 L CB -0.892 41.215 42.059 0.080 0.000 0.891 22 L HN 0.216 nan 8.230 nan 0.000 0.433 23 V N -0.569 119.401 119.914 0.094 0.000 2.223 23 V HA -0.328 3.792 4.120 0.000 0.000 0.244 23 V C 2.453 178.405 176.094 -0.236 0.000 1.045 23 V CA 2.279 64.466 62.300 -0.188 0.000 1.000 23 V CB -1.130 30.560 31.823 -0.222 0.000 0.635 23 V HN 0.595 nan 8.190 nan 0.000 0.445 24 T N 0.796 115.283 114.554 -0.112 0.000 2.531 24 T HA -0.381 3.970 4.350 0.000 0.000 0.261 24 T C 2.008 176.656 174.700 -0.086 0.000 1.141 24 T CA 2.484 64.531 62.100 -0.088 0.000 1.176 24 T CB -0.878 67.978 68.868 -0.019 0.000 0.863 24 T HN 0.621 nan 8.240 nan 0.000 0.424 25 A N 1.201 124.005 122.820 -0.025 0.000 1.881 25 A HA -0.209 4.111 4.320 0.000 0.000 0.219 25 A C 2.041 179.625 177.584 0.001 0.000 1.215 25 A CA 2.430 54.462 52.037 -0.007 0.000 0.648 25 A CB -1.335 17.678 19.000 0.023 0.000 0.832 25 A HN 0.478 nan 8.150 nan 0.000 0.455 26 F N 0.760 120.646 119.950 -0.106 0.000 2.065 26 F HA -0.240 4.287 4.527 0.000 0.000 0.298 26 F C 2.048 177.745 175.800 -0.171 0.000 1.112 26 F CA 1.882 59.829 58.000 -0.090 0.000 1.212 26 F CB -0.466 38.536 39.000 0.003 0.000 0.975 26 F HN 0.260 nan 8.300 nan 0.000 0.476 27 I N 0.546 120.953 120.570 -0.272 0.000 2.068 27 I HA -0.463 3.707 4.170 0.000 0.000 0.238 27 I C 2.264 178.226 176.117 -0.259 0.000 1.046 27 I CA 1.936 63.046 61.300 -0.316 0.000 1.306 27 I CB -1.063 36.766 38.000 -0.286 0.000 1.023 27 I HN 0.233 nan 8.210 nan 0.000 0.399 28 N N 1.133 119.724 118.700 -0.183 0.000 2.069 28 N HA -0.226 4.514 4.740 0.000 0.000 0.196 28 N C 1.673 177.082 175.510 -0.168 0.000 1.024 28 N CA 1.412 54.378 53.050 -0.140 0.000 0.869 28 N CB -0.446 37.982 38.487 -0.099 0.000 1.035 28 N HN 0.373 nan 8.380 nan 0.000 0.434 29 K N 0.969 121.238 120.400 -0.219 0.000 2.519 29 K HA 0.052 4.372 4.320 0.000 0.000 0.196 29 K C 1.879 178.311 176.600 -0.281 0.000 1.041 29 K CA 0.306 56.452 56.287 -0.236 0.000 0.954 29 K CB -0.030 32.321 32.500 -0.248 0.000 0.774 29 K HN 0.396 nan 8.250 nan 0.000 0.480 30 I N -0.333 120.049 120.570 -0.313 0.000 2.899 30 I HA 0.016 4.186 4.170 0.000 0.000 0.257 30 I C 1.291 177.315 176.117 -0.155 0.000 1.115 30 I CA -0.206 60.939 61.300 -0.259 0.000 1.451 30 I CB -0.045 37.783 38.000 -0.286 0.000 1.251 30 I HN 0.067 nan 8.210 nan 0.000 0.456 31 M N 3.969 123.484 119.600 -0.142 0.000 2.226 31 M HA -0.054 4.426 4.480 0.000 0.000 0.352 31 M C -0.079 176.175 176.300 -0.076 0.000 1.226 31 M CA 1.130 56.373 55.300 -0.095 0.000 0.943 31 M CB 0.190 32.738 32.600 -0.086 0.000 1.805 31 M HN 0.221 nan 8.290 nan 0.000 0.465 32 R N 3.109 123.575 120.500 -0.057 0.000 2.725 32 R HA 0.425 4.765 4.340 0.000 0.000 0.277 32 R C -0.989 175.291 176.300 -0.034 0.000 0.987 32 R CA -0.722 55.351 56.100 -0.045 0.000 0.901 32 R CB 0.985 31.261 30.300 -0.040 0.000 1.207 32 R HN 0.827 nan 8.270 nan 0.000 0.463 33 D N 1.014 121.397 120.400 -0.029 0.000 2.911 33 D HA -0.186 4.454 4.640 0.000 0.000 0.227 33 D C 0.915 177.201 176.300 -0.023 0.000 1.164 33 D CA 1.810 55.796 54.000 -0.023 0.000 0.782 33 D CB -1.315 39.474 40.800 -0.019 0.000 1.094 33 D HN 1.147 nan 8.370 nan 0.000 0.425 34 G N 0.018 108.801 108.800 -0.029 0.000 2.200 34 G HA2 -0.419 3.541 3.960 0.000 0.000 0.267 34 G HA3 -0.419 3.541 3.960 0.000 0.000 0.267 34 G C 0.324 175.209 174.900 -0.026 0.000 0.993 34 G CA 0.847 45.930 45.100 -0.028 0.000 0.701 34 G HN 0.513 nan 8.290 nan 0.000 0.524 35 K N 0.517 120.901 120.400 -0.027 0.000 2.054 35 K HA 0.139 4.459 4.320 0.000 0.000 0.242 35 K C 1.227 177.810 176.600 -0.029 0.000 1.157 35 K CA -0.178 56.096 56.287 -0.022 0.000 1.079 35 K CB 0.433 32.921 32.500 -0.020 0.000 1.331 35 K HN 0.113 nan 8.250 nan 0.000 0.317 36 K N 2.210 122.594 120.400 -0.026 0.000 2.522 36 K HA -0.049 4.271 4.320 0.000 0.000 0.194 36 K C 0.448 177.037 176.600 -0.019 0.000 1.026 36 K CA 0.285 56.553 56.287 -0.031 0.000 1.119 36 K CB 0.081 32.565 32.500 -0.027 0.000 0.856 36 K HN 0.480 nan 8.250 nan 0.000 0.513 37 N N 0.069 118.764 118.700 -0.008 0.000 2.622 37 N HA -0.090 4.650 4.740 0.000 0.000 0.213 37 N C 1.791 177.304 175.510 0.004 0.000 1.037 37 N CA 0.145 53.202 53.050 0.012 0.000 0.999 37 N CB 0.008 38.507 38.487 0.021 0.000 1.342 37 N HN 0.041 nan 8.380 nan 0.000 0.465 38 L N 2.465 123.688 121.223 -0.001 0.000 2.030 38 L HA -0.231 4.109 4.340 0.000 0.000 0.222 38 L C 2.355 179.214 176.870 -0.018 0.000 1.082 38 L CA 2.485 57.322 54.840 -0.004 0.000 0.785 38 L CB -1.119 40.934 42.059 -0.010 0.000 0.895 38 L HN 0.283 nan 8.230 nan 0.000 0.439 39 A N -0.834 121.963 122.820 -0.039 0.000 1.865 39 A HA -0.164 4.156 4.320 0.000 0.000 0.217 39 A C 2.469 180.001 177.584 -0.087 0.000 1.191 39 A CA 2.510 54.506 52.037 -0.067 0.000 0.623 39 A CB -1.388 17.556 19.000 -0.094 0.000 0.826 39 A HN 0.679 nan 8.150 nan 0.000 0.444 40 A N -0.455 122.305 122.820 -0.099 0.000 1.917 40 A HA -0.227 4.093 4.320 0.000 0.000 0.219 40 A C 2.246 179.692 177.584 -0.229 0.000 1.182 40 A CA 1.862 53.782 52.037 -0.195 0.000 0.633 40 A CB -0.498 18.472 19.000 -0.051 0.000 0.819 40 A HN 0.587 nan 8.150 nan 0.000 0.448 41 R N -0.594 119.897 120.500 -0.014 0.000 2.092 41 R HA -0.085 4.255 4.340 0.000 0.000 0.226 41 R C 2.066 178.385 176.300 0.032 0.000 1.140 41 R CA 1.727 57.877 56.100 0.083 0.000 0.910 41 R CB -0.715 29.629 30.300 0.074 0.000 0.822 41 R HN 0.573 nan 8.270 nan 0.000 0.433 42 I N 0.343 120.922 120.570 0.015 0.000 2.267 42 I HA -0.436 3.734 4.170 0.000 0.000 0.239 42 I C 2.371 178.513 176.117 0.042 0.000 0.984 42 I CA 1.953 63.267 61.300 0.023 0.000 1.272 42 I CB -0.623 37.386 38.000 0.014 0.000 0.976 42 I HN 0.215 nan 8.210 nan 0.000 0.407 43 F N 0.949 120.814 119.950 -0.142 0.000 2.126 43 F HA -0.259 4.268 4.527 0.000 0.000 0.299 43 F C 2.368 178.129 175.800 -0.064 0.000 1.096 43 F CA 1.526 59.439 58.000 -0.145 0.000 1.255 43 F CB -0.655 38.161 39.000 -0.307 0.000 0.997 43 F HN 0.039 nan 8.300 nan 0.000 0.479 44 Y N 0.189 120.403 120.300 -0.142 0.000 2.176 44 Y HA -0.188 4.362 4.550 0.000 0.000 0.291 44 Y C 2.501 178.301 175.900 -0.166 0.000 1.122 44 Y CA 0.415 58.382 58.100 -0.222 0.000 1.128 44 Y CB -0.550 37.908 38.460 -0.003 0.000 1.005 44 Y HN -0.024 nan 8.280 nan 0.000 0.509 45 D N 0.559 121.016 120.400 0.094 0.000 2.133 45 D HA -0.219 4.421 4.640 0.000 0.000 0.195 45 D C 2.175 178.466 176.300 -0.016 0.000 0.997 45 D CA 1.470 55.491 54.000 0.036 0.000 0.840 45 D CB -0.501 40.321 40.800 0.036 0.000 0.947 45 D HN 0.378 nan 8.370 nan 0.000 0.452 46 A N 0.467 123.261 122.820 -0.045 0.000 1.972 46 A HA -0.168 4.152 4.320 0.000 0.000 0.219 46 A C 2.560 180.079 177.584 -0.108 0.000 1.169 46 A CA 1.100 53.104 52.037 -0.056 0.000 0.635 46 A CB -0.895 18.094 19.000 -0.019 0.000 0.810 46 A HN 0.334 nan 8.150 nan 0.000 0.446 47 C N -0.420 118.747 119.300 -0.222 0.000 2.429 47 C HA -0.071 4.389 4.460 0.000 0.000 0.277 47 C C 2.752 177.697 174.990 -0.075 0.000 1.262 47 C CA 1.199 60.082 59.018 -0.224 0.000 1.733 47 C CB -0.711 26.863 27.740 -0.276 0.000 2.010 47 C HN 0.519 nan 8.230 nan 0.000 0.483 48 K N 0.767 121.142 120.400 -0.042 0.000 2.063 48 K HA -0.068 4.252 4.320 0.000 0.000 0.208 48 K C 1.694 178.292 176.600 -0.003 0.000 1.048 48 K CA 1.351 57.631 56.287 -0.012 0.000 0.928 48 K CB -0.606 31.892 32.500 -0.004 0.000 0.713 48 K HN 0.560 nan 8.250 nan 0.000 0.442 49 I N 1.072 121.639 120.570 -0.004 0.000 2.286 49 I HA -0.226 3.944 4.170 0.000 0.000 0.248 49 I C 1.586 177.725 176.117 0.038 0.000 1.115 49 I CA 1.137 62.447 61.300 0.018 0.000 1.392 49 I CB -0.214 37.793 38.000 0.012 0.000 1.065 49 I HN 0.024 nan 8.210 nan 0.000 0.418 50 I N 0.520 121.104 120.570 0.024 0.000 3.764 50 I HA -0.038 4.132 4.170 0.000 0.000 0.312 50 I C 1.497 177.626 176.117 0.020 0.000 1.340 50 I CA 0.265 61.584 61.300 0.031 0.000 1.195 50 I CB -0.222 37.791 38.000 0.022 0.000 1.068 50 I HN 0.311 nan 8.210 nan 0.000 0.421 51 Q N -0.005 119.806 119.800 0.019 0.000 2.215 51 Q HA 0.136 4.476 4.340 0.000 0.000 0.257 51 Q C 1.422 177.432 176.000 0.017 0.000 0.792 51 Q CA 0.369 56.182 55.803 0.017 0.000 0.958 51 Q CB 0.956 29.703 28.738 0.014 0.000 1.158 51 Q HN 0.524 nan 8.270 nan 0.000 0.490 52 E N 0.868 121.080 120.200 0.020 0.000 2.034 52 E HA 0.008 4.358 4.350 0.000 0.000 0.192 52 E C 0.872 177.487 176.600 0.026 0.000 0.963 52 E CA 0.417 56.829 56.400 0.020 0.000 0.831 52 E CB 0.208 29.921 29.700 0.022 0.000 0.801 52 E HN 0.030 nan 8.360 nan 0.000 0.463 53 K N 0.571 120.994 120.400 0.038 0.000 2.643 53 K HA 0.046 4.366 4.320 0.000 0.000 0.193 53 K C -0.347 176.267 176.600 0.024 0.000 1.027 53 K CA 0.463 56.774 56.287 0.039 0.000 1.033 53 K CB 0.238 32.781 32.500 0.071 0.000 0.827 53 K HN -0.021 nan 8.250 nan 0.000 0.500 54 T N -1.973 112.595 114.554 0.022 0.000 2.957 54 T HA 0.218 4.568 4.350 0.000 0.000 0.336 54 T C 0.670 175.380 174.700 0.016 0.000 1.462 54 T CA -0.657 61.453 62.100 0.017 0.000 1.073 54 T CB 1.813 70.693 68.868 0.019 0.000 1.319 54 T HN 0.137 nan 8.240 nan 0.000 0.485 55 G N 0.689 109.497 108.800 0.014 0.000 2.459 55 G HA2 0.054 4.014 3.960 0.000 0.000 0.213 55 G HA3 0.054 4.014 3.960 0.000 0.000 0.213 55 G C 0.471 175.383 174.900 0.019 0.000 1.155 55 G CA 0.230 45.339 45.100 0.014 0.000 0.811 55 G HN 0.670 nan 8.290 nan 0.000 0.534 56 Q N 0.649 120.461 119.800 0.020 0.000 2.539 56 Q HA 0.090 4.430 4.340 0.000 0.000 0.268 56 Q C -0.396 175.625 176.000 0.034 0.000 1.109 56 Q CA 0.398 56.216 55.803 0.026 0.000 0.968 56 Q CB 0.659 29.412 28.738 0.025 0.000 1.309 56 Q HN 0.407 nan 8.270 nan 0.000 0.497 57 E N 2.324 122.551 120.200 0.046 0.000 2.338 57 E HA -0.005 4.345 4.350 0.000 0.000 0.272 57 E C -1.489 175.144 176.600 0.055 0.000 1.029 57 E CA -1.607 54.832 56.400 0.065 0.000 0.872 57 E CB 0.674 30.430 29.700 0.093 0.000 1.015 57 E HN 0.429 nan 8.360 nan 0.000 0.417 58 P HA -0.201 nan 4.420 nan 0.000 0.219 58 P C 1.438 178.734 177.300 -0.008 0.000 1.146 58 P CA 0.808 63.903 63.100 -0.008 0.000 0.808 58 P CB 0.243 31.898 31.700 -0.075 0.000 0.779 59 L N 0.708 121.918 121.223 -0.022 0.000 1.956 59 L HA -0.166 4.174 4.340 0.000 0.000 0.216 59 L C 2.586 179.528 176.870 0.120 0.000 1.073 59 L CA 2.194 57.020 54.840 -0.023 0.000 0.762 59 L CB -1.613 40.457 42.059 0.019 0.000 0.889 59 L HN -0.196 nan 8.230 nan 0.000 0.433 60 K N -0.839 119.614 120.400 0.088 0.000 1.977 60 K HA -0.197 4.123 4.320 0.000 0.000 0.218 60 K C 1.922 178.559 176.600 0.061 0.000 1.051 60 K CA 2.625 58.952 56.287 0.068 0.000 0.953 60 K CB -0.491 32.039 32.500 0.050 0.000 0.727 60 K HN 0.306 nan 8.250 nan 0.000 0.445 61 V N 1.459 121.409 119.914 0.059 0.000 2.357 61 V HA -0.312 3.808 4.120 0.000 0.000 0.257 61 V C 2.091 178.226 176.094 0.069 0.000 1.082 61 V CA 2.221 64.551 62.300 0.050 0.000 1.078 61 V CB -0.738 31.117 31.823 0.053 0.000 0.663 61 V HN 0.349 nan 8.190 nan 0.000 0.455 62 F N 1.321 121.230 119.950 -0.068 0.000 1.990 62 F HA -0.168 4.359 4.527 0.000 0.000 0.294 62 F C 2.487 178.228 175.800 -0.099 0.000 1.177 62 F CA 2.049 59.986 58.000 -0.104 0.000 1.167 62 F CB -0.814 38.128 39.000 -0.096 0.000 0.971 62 F HN -0.012 nan 8.300 nan 0.000 0.483 63 K N -0.297 119.994 120.400 -0.180 0.000 2.148 63 K HA -0.371 3.949 4.320 0.000 0.000 0.213 63 K C 2.056 178.520 176.600 -0.226 0.000 1.050 63 K CA 2.198 58.326 56.287 -0.265 0.000 0.932 63 K CB -0.522 31.940 32.500 -0.064 0.000 0.717 63 K HN 0.410 nan 8.250 nan 0.000 0.462 64 Q N 0.751 120.475 119.800 -0.127 0.000 1.967 64 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 64 Q C 1.966 177.894 176.000 -0.119 0.000 0.985 64 Q CA 2.086 57.835 55.803 -0.090 0.000 0.839 64 Q CB -0.487 28.227 28.738 -0.040 0.000 0.906 64 Q HN 0.297 nan 8.270 nan 0.000 0.423 65 A N 0.052 122.793 122.820 -0.131 0.000 1.859 65 A HA -0.291 4.029 4.320 0.000 0.000 0.218 65 A C 2.284 179.774 177.584 -0.157 0.000 1.242 65 A CA 2.502 54.468 52.037 -0.118 0.000 0.661 65 A CB -1.555 17.378 19.000 -0.113 0.000 0.842 65 A HN 0.338 nan 8.150 nan 0.000 0.455 66 V N 0.221 119.949 119.914 -0.311 0.000 2.233 66 V HA -0.419 3.701 4.120 0.000 0.000 0.256 66 V C 2.639 178.647 176.094 -0.145 0.000 1.069 66 V CA 3.158 65.289 62.300 -0.282 0.000 1.054 66 V CB -1.026 30.512 31.823 -0.476 0.000 0.664 66 V HN 0.859 nan 8.190 nan 0.000 0.453 67 E N 1.057 121.166 120.200 -0.152 0.000 2.082 67 E HA -0.287 4.063 4.350 0.000 0.000 0.215 67 E C 1.819 178.394 176.600 -0.041 0.000 1.048 67 E CA 2.478 58.827 56.400 -0.085 0.000 0.869 67 E CB -0.727 28.925 29.700 -0.080 0.000 0.773 67 E HN 0.730 nan 8.360 nan 0.000 0.466 68 N N -0.427 118.250 118.700 -0.037 0.000 2.272 68 N HA -0.120 4.620 4.740 0.000 0.000 0.185 68 N C 1.462 176.984 175.510 0.020 0.000 1.014 68 N CA 1.488 54.532 53.050 -0.010 0.000 0.870 68 N CB -0.077 38.402 38.487 -0.013 0.000 0.975 68 N HN 0.163 nan 8.380 nan 0.000 0.433 69 V N 0.731 120.668 119.914 0.038 0.000 3.596 69 V HA 0.056 4.176 4.120 0.000 0.000 0.289 69 V C 0.595 176.792 176.094 0.172 0.000 1.336 69 V CA 0.136 62.507 62.300 0.117 0.000 1.137 69 V CB -0.357 31.564 31.823 0.164 0.000 0.966 69 V HN 0.113 nan 8.190 nan 0.000 0.428 70 K N 3.744 124.194 120.400 0.083 0.000 2.315 70 K HA 0.218 4.538 4.320 0.000 0.000 0.291 70 K C -2.458 174.202 176.600 0.100 0.000 1.074 70 K CA -1.363 54.967 56.287 0.072 0.000 0.936 70 K CB 0.714 33.219 32.500 0.008 0.000 1.049 70 K HN 0.216 nan 8.250 nan 0.000 0.471 71 P HA 0.068 nan 4.420 nan 0.000 0.282 71 P C -0.393 176.959 177.300 0.086 0.000 1.262 71 P CA -0.317 62.873 63.100 0.150 0.000 0.773 71 P CB 0.939 32.803 31.700 0.272 0.000 0.879 72 R N 2.355 122.887 120.500 0.054 0.000 2.246 72 R HA 0.267 4.607 4.340 0.000 0.000 0.199 72 R C 0.426 176.744 176.300 0.031 0.000 0.984 72 R CA 0.345 56.464 56.100 0.033 0.000 1.015 72 R CB 0.071 30.384 30.300 0.022 0.000 0.930 72 R HN 0.316 nan 8.270 nan 0.000 0.475 73 M N 1.896 121.520 119.600 0.040 0.000 2.324 73 M HA 0.287 4.767 4.480 0.000 0.000 0.288 73 M C -1.072 175.256 176.300 0.046 0.000 1.097 73 M CA -0.865 54.456 55.300 0.036 0.000 0.928 73 M CB 2.315 34.934 32.600 0.032 0.000 1.648 73 M HN 0.208 nan 8.290 nan 0.000 0.460 74 E N 1.970 122.192 120.200 0.037 0.000 2.393 74 E HA 0.878 5.228 4.350 0.000 0.000 0.265 74 E C -1.509 175.108 176.600 0.028 0.000 0.941 74 E CA -0.972 55.454 56.400 0.043 0.000 0.801 74 E CB 2.076 31.803 29.700 0.044 0.000 1.313 74 E HN 0.332 nan 8.360 nan 0.000 0.435 75 V N 0.386 120.320 119.914 0.034 0.000 2.769 75 V HA 0.576 4.696 4.120 0.000 0.000 0.312 75 V C -0.226 175.869 176.094 0.001 0.000 1.058 75 V CA -0.902 61.424 62.300 0.043 0.000 0.952 75 V CB 1.441 33.307 31.823 0.071 0.000 1.019 75 V HN 0.618 nan 8.190 nan 0.000 0.445 76 R N 1.595 122.099 120.500 0.007 0.000 2.575 76 R HA 0.373 4.713 4.340 0.000 0.000 0.292 76 R C -0.333 176.095 176.300 0.213 0.000 1.246 76 R CA -0.243 55.817 56.100 -0.066 0.000 0.973 76 R CB 1.841 31.811 30.300 -0.551 0.000 1.187 76 R HN 0.817 nan 8.270 nan 0.000 0.478 77 S N 1.950 117.760 115.700 0.184 0.000 2.549 77 S HA 0.010 4.480 4.470 0.000 0.000 0.278 77 S C 0.045 174.847 174.600 0.337 0.000 1.344 77 S CA 0.566 58.891 58.200 0.209 0.000 1.025 77 S CB 0.458 63.729 63.200 0.119 0.000 0.851 77 S HN 0.620 nan 8.310 nan 0.000 0.530 78 R N 1.967 122.550 120.500 0.139 0.000 2.633 78 R HA 0.189 4.529 4.340 0.000 0.000 0.256 78 R C -1.385 174.764 176.300 -0.251 0.000 1.131 78 R CA -0.662 55.399 56.100 -0.065 0.000 0.994 78 R CB 0.643 30.792 30.300 -0.252 0.000 1.261 78 R HN 0.642 nan 8.270 nan 0.000 0.446 79 R N 3.214 123.543 120.500 -0.285 0.000 2.345 79 R HA 0.210 4.550 4.340 0.000 0.000 0.331 79 R C -0.778 175.218 176.300 -0.507 0.000 1.067 79 R CA -0.095 55.789 56.100 -0.361 0.000 0.962 79 R CB 0.917 31.070 30.300 -0.244 0.000 0.987 79 R HN 0.235 nan 8.270 nan 0.000 0.451 80 V N 1.632 121.081 119.914 -0.776 0.000 2.409 80 V HA 0.307 4.427 4.120 0.000 0.000 0.290 80 V C 1.015 176.723 176.094 -0.644 0.000 1.017 80 V CA -0.361 61.467 62.300 -0.786 0.000 0.841 80 V CB 1.518 32.731 31.823 -1.016 0.000 1.003 80 V HN 1.034 nan 8.190 nan 0.000 0.426 81 G N 3.376 111.978 108.800 -0.329 0.000 2.168 81 G HA2 0.041 4.001 3.960 0.000 0.000 0.257 81 G HA3 0.041 4.001 3.960 0.000 0.000 0.257 81 G C 1.069 175.891 174.900 -0.130 0.000 0.997 81 G CA 0.934 45.944 45.100 -0.151 0.000 0.708 81 G HN 2.106 nan 8.290 nan 0.000 0.520 82 G N -1.895 106.781 108.800 -0.207 0.000 2.796 82 G HA2 0.374 4.334 3.960 0.000 0.000 0.198 82 G HA3 0.374 4.334 3.960 0.000 0.000 0.198 82 G C 0.650 175.448 174.900 -0.171 0.000 1.062 82 G CA 1.130 46.148 45.100 -0.137 0.000 0.752 82 G HN 2.160 nan 8.290 nan 0.000 0.487 83 A N 0.126 122.777 122.820 -0.282 0.000 2.288 83 A HA 0.707 5.027 4.320 0.000 0.000 0.328 83 A C -0.074 177.247 177.584 -0.438 0.000 1.123 83 A CA -0.368 51.531 52.037 -0.229 0.000 0.861 83 A CB 0.594 19.659 19.000 0.108 0.000 1.272 83 A HN 0.365 nan 8.150 nan 0.000 0.490 84 N N 1.624 120.226 118.700 -0.163 0.000 3.188 84 N HA 0.156 4.896 4.740 0.000 0.000 0.279 84 N C -1.105 174.422 175.510 0.027 0.000 1.213 84 N CA 0.242 53.224 53.050 -0.114 0.000 1.138 84 N CB -0.156 38.314 38.487 -0.029 0.000 1.417 84 N HN 0.607 nan 8.380 nan 0.000 0.526 85 Y N 0.524 120.736 120.300 -0.147 0.000 2.610 85 Y HA -0.038 4.512 4.550 0.000 0.000 0.332 85 Y C 1.282 177.085 175.900 -0.162 0.000 1.201 85 Y CA -0.669 57.253 58.100 -0.297 0.000 1.465 85 Y CB 0.716 38.943 38.460 -0.389 0.000 1.283 85 Y HN 0.099 nan 8.280 nan 0.000 0.563 86 Q N 3.088 122.882 119.800 -0.010 0.000 2.837 86 Q HA 0.101 4.441 4.340 0.000 0.000 0.235 86 Q C -0.482 175.630 176.000 0.187 0.000 1.348 86 Q CA -0.186 55.681 55.803 0.106 0.000 0.990 86 Q CB -0.105 28.696 28.738 0.104 0.000 1.570 86 Q HN 0.450 nan 8.270 nan 0.000 0.575 87 V N 5.666 125.750 119.914 0.283 0.000 2.416 87 V HA -0.008 4.112 4.120 0.000 0.000 0.260 87 V C -1.471 174.795 176.094 0.287 0.000 1.018 87 V CA -0.630 61.890 62.300 0.367 0.000 1.120 87 V CB -0.771 31.378 31.823 0.544 0.000 1.081 87 V HN 0.429 nan 8.190 nan 0.000 0.474 88 P HA 0.214 nan 4.420 nan 0.000 0.271 88 P C -0.496 176.884 177.300 0.134 0.000 1.238 88 P CA -0.022 63.166 63.100 0.146 0.000 0.794 88 P CB 0.782 32.558 31.700 0.128 0.000 0.959 89 M N -3.375 116.269 119.600 0.074 0.000 2.958 89 M HA 0.342 4.822 4.480 0.000 0.000 0.265 89 M C -0.750 175.560 176.300 0.016 0.000 0.976 89 M CA -0.958 54.373 55.300 0.052 0.000 0.792 89 M CB 1.286 33.900 32.600 0.024 0.000 1.668 89 M HN 0.127 nan 8.290 nan 0.000 0.559 90 E N 0.629 120.838 120.200 0.016 0.000 2.563 90 E HA 0.365 4.715 4.350 0.000 0.000 0.260 90 E C -0.960 175.632 176.600 -0.015 0.000 1.391 90 E CA -0.044 56.360 56.400 0.006 0.000 1.079 90 E CB 0.734 30.440 29.700 0.009 0.000 0.984 90 E HN 0.438 nan 8.360 nan 0.000 0.563 91 V N 1.662 121.570 119.914 -0.011 0.000 2.532 91 V HA 0.073 4.193 4.120 0.000 0.000 0.294 91 V C 0.053 176.133 176.094 -0.023 0.000 1.036 91 V CA -0.758 61.529 62.300 -0.021 0.000 0.876 91 V CB 1.308 33.131 31.823 0.001 0.000 1.012 91 V HN 0.811 nan 8.190 nan 0.000 0.432 92 S N 6.891 122.569 115.700 -0.036 0.000 2.572 92 S HA 0.168 4.638 4.470 0.000 0.000 0.262 92 S C -0.871 173.710 174.600 -0.032 0.000 1.375 92 S CA 0.235 58.415 58.200 -0.033 0.000 0.996 92 S CB 0.604 63.780 63.200 -0.041 0.000 0.892 92 S HN 0.618 nan 8.310 nan 0.000 0.562 93 P HA -0.116 nan 4.420 nan 0.000 0.212 93 P C 1.690 178.965 177.300 -0.042 0.000 1.180 93 P CA 1.142 64.224 63.100 -0.030 0.000 0.902 93 P CB -0.158 31.528 31.700 -0.024 0.000 0.778 94 R N 1.030 121.505 120.500 -0.042 0.000 2.136 94 R HA -0.200 4.140 4.340 0.000 0.000 0.242 94 R C 2.622 178.880 176.300 -0.069 0.000 1.131 94 R CA 2.436 58.506 56.100 -0.050 0.000 0.937 94 R CB -1.637 28.636 30.300 -0.044 0.000 0.863 94 R HN -0.014 nan 8.270 nan 0.000 0.435 95 R N -0.005 120.451 120.500 -0.074 0.000 2.103 95 R HA -0.195 4.145 4.340 0.000 0.000 0.242 95 R C 2.309 178.533 176.300 -0.126 0.000 1.142 95 R CA 2.101 58.141 56.100 -0.100 0.000 0.960 95 R CB -0.237 30.008 30.300 -0.092 0.000 0.858 95 R HN 0.545 nan 8.270 nan 0.000 0.439 96 Q N 0.326 120.072 119.800 -0.091 0.000 1.895 96 Q HA -0.324 4.016 4.340 0.000 0.000 0.217 96 Q C 2.141 178.066 176.000 -0.126 0.000 1.003 96 Q CA 2.241 57.992 55.803 -0.086 0.000 0.871 96 Q CB -0.377 28.338 28.738 -0.038 0.000 0.941 96 Q HN 0.469 nan 8.270 nan 0.000 0.421 97 Q N 0.398 120.142 119.800 -0.093 0.000 2.066 97 Q HA -0.318 4.022 4.340 0.000 0.000 0.216 97 Q C 2.043 177.967 176.000 -0.127 0.000 1.035 97 Q CA 2.854 58.600 55.803 -0.095 0.000 0.897 97 Q CB -0.311 28.382 28.738 -0.075 0.000 1.010 97 Q HN 0.303 nan 8.270 nan 0.000 0.416 98 S N 0.599 116.215 115.700 -0.139 0.000 2.389 98 S HA -0.216 4.254 4.470 0.000 0.000 0.231 98 S C 1.893 176.315 174.600 -0.296 0.000 1.052 98 S CA 1.748 59.845 58.200 -0.171 0.000 1.053 98 S CB -0.406 62.699 63.200 -0.159 0.000 0.886 98 S HN 0.393 nan 8.310 nan 0.000 0.456 99 L N 0.771 121.730 121.223 -0.439 0.000 2.072 99 L HA -0.072 4.268 4.340 0.000 0.000 0.205 99 L C 2.748 179.120 176.870 -0.830 0.000 1.079 99 L CA 0.989 55.264 54.840 -0.942 0.000 0.752 99 L CB -0.719 40.634 42.059 -1.177 0.000 0.906 99 L HN 0.343 nan 8.230 nan 0.000 0.436 100 A N 0.568 123.203 122.820 -0.308 0.000 1.834 100 A HA -0.221 4.099 4.320 0.000 0.000 0.216 100 A C 2.188 179.799 177.584 0.044 0.000 1.203 100 A CA 1.731 53.767 52.037 -0.002 0.000 0.621 100 A CB -1.046 17.949 19.000 -0.008 0.000 0.841 100 A HN 0.299 nan 8.150 nan 0.000 0.446 101 L N -0.821 120.425 121.223 0.037 0.000 2.054 101 L HA -0.325 4.015 4.340 0.000 0.000 0.220 101 L C 2.824 179.773 176.870 0.132 0.000 1.081 101 L CA 2.334 57.305 54.840 0.217 0.000 0.780 101 L CB -0.613 41.551 42.059 0.174 0.000 0.893 101 L HN 0.523 nan 8.230 nan 0.000 0.438 102 R N -0.559 119.900 120.500 -0.068 0.000 2.088 102 R HA -0.213 4.127 4.340 0.000 0.000 0.232 102 R C 2.311 178.643 176.300 0.053 0.000 1.136 102 R CA 2.149 58.185 56.100 -0.106 0.000 0.926 102 R CB -0.389 29.734 30.300 -0.294 0.000 0.837 102 R HN 0.326 nan 8.270 nan 0.000 0.429 103 W N 1.143 122.472 121.300 0.048 0.000 2.325 103 W HA -0.176 4.484 4.660 0.000 0.000 0.299 103 W C 2.095 178.662 176.519 0.080 0.000 1.215 103 W CA 0.767 58.141 57.345 0.048 0.000 1.244 103 W CB -0.987 28.494 29.460 0.034 0.000 1.140 103 W HN 0.228 nan 8.180 nan 0.000 0.523 104 L N -0.490 120.945 121.223 0.352 0.000 1.955 104 L HA -0.263 4.077 4.340 0.000 0.000 0.213 104 L C 2.389 179.442 176.870 0.305 0.000 1.072 104 L CA 1.382 56.421 54.840 0.331 0.000 0.755 104 L CB -1.589 40.723 42.059 0.422 0.000 0.888 104 L HN -0.267 nan 8.230 nan 0.000 0.432 105 V N -0.587 119.485 119.914 0.264 0.000 2.392 105 V HA -0.309 3.811 4.120 0.000 0.000 0.249 105 V C 2.460 178.606 176.094 0.088 0.000 1.059 105 V CA 1.672 64.025 62.300 0.088 0.000 1.051 105 V CB -0.637 31.100 31.823 -0.142 0.000 0.658 105 V HN 0.481 nan 8.190 nan 0.000 0.455 106 Q N -0.124 119.750 119.800 0.123 0.000 1.942 106 Q HA -0.182 4.158 4.340 0.000 0.000 0.203 106 Q C 2.524 178.593 176.000 0.116 0.000 0.987 106 Q CA 1.869 57.745 55.803 0.122 0.000 0.844 106 Q CB -0.520 28.334 28.738 0.193 0.000 0.911 106 Q HN 0.629 nan 8.270 nan 0.000 0.423 107 A N 1.406 124.313 122.820 0.144 0.000 1.859 107 A HA -0.275 4.045 4.320 0.000 0.000 0.217 107 A C 2.352 179.996 177.584 0.101 0.000 1.198 107 A CA 2.202 54.302 52.037 0.105 0.000 0.629 107 A CB -1.338 17.725 19.000 0.105 0.000 0.830 107 A HN 0.472 nan 8.150 nan 0.000 0.446 108 A N 0.384 123.283 122.820 0.132 0.000 1.873 108 A HA -0.333 3.987 4.320 0.000 0.000 0.219 108 A C 1.794 179.431 177.584 0.089 0.000 1.269 108 A CA 2.227 54.342 52.037 0.129 0.000 0.671 108 A CB -1.086 18.019 19.000 0.175 0.000 0.842 108 A HN 0.606 nan 8.150 nan 0.000 0.460 109 N N -0.262 118.482 118.700 0.072 0.000 2.586 109 N HA -0.129 4.611 4.740 0.000 0.000 0.191 109 N C 1.525 177.060 175.510 0.041 0.000 1.085 109 N CA 1.011 54.088 53.050 0.045 0.000 0.921 109 N CB -0.202 38.302 38.487 0.029 0.000 0.954 109 N HN 0.561 nan 8.380 nan 0.000 0.448 110 Q N 0.376 120.205 119.800 0.049 0.000 2.302 110 Q HA 0.100 4.440 4.340 0.000 0.000 0.202 110 Q C 0.421 176.444 176.000 0.037 0.000 0.936 110 Q CA 0.241 56.068 55.803 0.039 0.000 0.886 110 Q CB 0.263 29.024 28.738 0.039 0.000 0.986 110 Q HN 0.411 nan 8.270 nan 0.000 0.487 111 R N 1.875 122.404 120.500 0.048 0.000 2.740 111 R HA -0.062 4.278 4.340 0.000 0.000 0.263 111 R C -1.584 174.739 176.300 0.039 0.000 0.997 111 R CA -0.360 55.770 56.100 0.050 0.000 1.108 111 R CB -0.193 30.149 30.300 0.071 0.000 0.969 111 R HN 0.051 nan 8.270 nan 0.000 0.431 112 P HA -0.008 nan 4.420 nan 0.000 0.253 112 P C -0.779 176.535 177.300 0.024 0.000 1.260 112 P CA 0.370 63.487 63.100 0.029 0.000 0.800 112 P CB 0.318 32.035 31.700 0.028 0.000 1.162 113 E N 1.008 121.221 120.200 0.023 0.000 2.366 113 E HA 0.046 4.396 4.350 0.000 0.000 0.266 113 E C 1.100 177.696 176.600 -0.007 0.000 1.015 113 E CA -0.105 56.295 56.400 -0.000 0.000 0.906 113 E CB 0.805 30.482 29.700 -0.039 0.000 0.979 113 E HN 0.202 nan 8.360 nan 0.000 0.443 114 R N 2.018 122.514 120.500 -0.007 0.000 2.091 114 R HA -0.121 4.219 4.340 0.000 0.000 0.238 114 R C 0.543 176.837 176.300 -0.011 0.000 1.136 114 R CA 1.215 57.312 56.100 -0.006 0.000 0.959 114 R CB -0.133 30.165 30.300 -0.004 0.000 0.856 114 R HN 0.373 nan 8.270 nan 0.000 0.437 115 R N 0.054 120.542 120.500 -0.021 0.000 2.357 115 R HA 0.228 4.568 4.340 0.000 0.000 0.296 115 R C 0.960 177.246 176.300 -0.022 0.000 1.052 115 R CA -0.040 56.047 56.100 -0.022 0.000 0.988 115 R CB 1.070 31.353 30.300 -0.029 0.000 1.025 115 R HN 0.112 nan 8.270 nan 0.000 0.469 116 A N 2.936 125.749 122.820 -0.012 0.000 1.858 116 A HA -0.200 4.120 4.320 0.000 0.000 0.216 116 A C 2.175 179.760 177.584 0.001 0.000 1.190 116 A CA 1.895 53.930 52.037 -0.003 0.000 0.617 116 A CB -0.833 18.165 19.000 -0.003 0.000 0.827 116 A HN 0.846 nan 8.150 nan 0.000 0.443 117 A N -0.617 122.201 122.820 -0.003 0.000 2.032 117 A HA -0.023 4.297 4.320 0.000 0.000 0.221 117 A C 2.187 179.760 177.584 -0.019 0.000 1.165 117 A CA 1.941 53.980 52.037 0.003 0.000 0.645 117 A CB -0.885 18.114 19.000 -0.002 0.000 0.807 117 A HN 0.385 nan 8.150 nan 0.000 0.453 118 V N -0.197 119.680 119.914 -0.062 0.000 2.221 118 V HA -0.276 3.844 4.120 0.000 0.000 0.240 118 V C 2.475 178.494 176.094 -0.126 0.000 1.041 118 V CA 2.067 64.270 62.300 -0.162 0.000 0.991 118 V CB -0.937 30.759 31.823 -0.213 0.000 0.634 118 V HN 0.567 nan 8.190 nan 0.000 0.450 119 R N -0.169 120.295 120.500 -0.059 0.000 2.189 119 R HA -0.261 4.079 4.340 0.000 0.000 0.252 119 R C 2.162 178.522 176.300 0.100 0.000 1.134 119 R CA 2.416 58.534 56.100 0.029 0.000 0.954 119 R CB -0.843 29.482 30.300 0.041 0.000 0.890 119 R HN 0.491 nan 8.270 nan 0.000 0.443 120 I N 0.379 121.017 120.570 0.114 0.000 2.127 120 I HA -0.307 3.863 4.170 0.000 0.000 0.241 120 I C 2.772 179.004 176.117 0.192 0.000 1.075 120 I CA 1.434 62.861 61.300 0.211 0.000 1.334 120 I CB -0.727 37.421 38.000 0.247 0.000 1.040 120 I HN 0.250 nan 8.210 nan 0.000 0.405 121 A N 0.493 123.385 122.820 0.120 0.000 1.859 121 A HA -0.289 4.031 4.320 0.000 0.000 0.217 121 A C 2.183 179.901 177.584 0.223 0.000 1.198 121 A CA 2.043 54.153 52.037 0.121 0.000 0.629 121 A CB -1.476 17.562 19.000 0.062 0.000 0.830 121 A HN 0.513 nan 8.150 nan 0.000 0.446 122 H N -2.023 117.081 119.070 0.057 0.000 2.421 122 H HA -0.094 4.462 4.556 0.000 0.000 0.298 122 H C 2.118 177.482 175.328 0.060 0.000 1.087 122 H CA 1.177 57.255 56.048 0.050 0.000 1.330 122 H CB 0.233 30.020 29.762 0.042 0.000 1.388 122 H HN 0.566 nan 8.280 nan 0.000 0.526 123 E N 1.078 121.405 120.200 0.211 0.000 2.216 123 E HA -0.041 4.309 4.350 0.000 0.000 0.192 123 E C 2.028 178.711 176.600 0.138 0.000 0.988 123 E CA 0.234 56.730 56.400 0.159 0.000 0.834 123 E CB -0.057 29.747 29.700 0.173 0.000 0.772 123 E HN 0.410 nan 8.360 nan 0.000 0.479 124 L N -0.435 120.880 121.223 0.153 0.000 2.156 124 L HA -0.090 4.250 4.340 0.000 0.000 0.208 124 L C 2.217 179.136 176.870 0.081 0.000 1.095 124 L CA 0.748 55.663 54.840 0.124 0.000 0.770 124 L CB -0.241 41.909 42.059 0.151 0.000 0.914 124 L HN 0.255 nan 8.230 nan 0.000 0.439 125 M N -0.349 119.297 119.600 0.076 0.000 2.111 125 M HA -0.186 4.294 4.480 0.000 0.000 0.257 125 M C 1.815 178.126 176.300 0.019 0.000 1.096 125 M CA 1.790 57.111 55.300 0.036 0.000 1.117 125 M CB -0.572 32.033 32.600 0.008 0.000 1.265 125 M HN 0.026 nan 8.290 nan 0.000 0.427 126 D N 0.949 121.356 120.400 0.011 0.000 2.200 126 D HA -0.236 4.404 4.640 0.000 0.000 0.192 126 D C 1.774 178.083 176.300 0.014 0.000 1.008 126 D CA 1.884 55.888 54.000 0.006 0.000 0.872 126 D CB -0.500 40.307 40.800 0.012 0.000 0.923 126 D HN 0.441 nan 8.370 nan 0.000 0.447 127 A N 1.062 123.900 122.820 0.029 0.000 1.848 127 A HA -0.144 4.176 4.320 0.000 0.000 0.217 127 A C 2.394 179.979 177.584 0.003 0.000 1.220 127 A CA 3.046 55.097 52.037 0.023 0.000 0.645 127 A CB -1.404 17.613 19.000 0.028 0.000 0.842 127 A HN 0.270 nan 8.150 nan 0.000 0.451 128 A N -0.973 121.845 122.820 -0.002 0.000 1.971 128 A HA -0.218 4.102 4.320 0.000 0.000 0.222 128 A C 1.702 179.282 177.584 -0.007 0.000 1.182 128 A CA 2.002 54.033 52.037 -0.010 0.000 0.649 128 A CB -0.575 18.423 19.000 -0.003 0.000 0.818 128 A HN 0.539 nan 8.150 nan 0.000 0.458 129 E N -1.072 119.126 120.200 -0.003 0.000 2.526 129 E HA 0.125 4.475 4.350 0.000 0.000 0.198 129 E C 1.396 177.992 176.600 -0.007 0.000 1.091 129 E CA 0.674 57.071 56.400 -0.007 0.000 0.880 129 E CB -0.669 29.025 29.700 -0.010 0.000 0.873 129 E HN 0.845 nan 8.360 nan 0.000 0.527 130 G N 2.017 110.814 108.800 -0.005 0.000 2.175 130 G HA2 -0.357 3.603 3.960 0.000 0.000 0.265 130 G HA3 -0.357 3.603 3.960 0.000 0.000 0.265 130 G C 0.390 175.286 174.900 -0.006 0.000 0.979 130 G CA 1.397 46.494 45.100 -0.006 0.000 0.663 130 G HN 0.443 nan 8.290 nan 0.000 0.533 131 K N -0.897 119.501 120.400 -0.003 0.000 2.312 131 K HA 0.831 5.151 4.320 0.000 0.000 0.236 131 K C 0.490 177.093 176.600 0.005 0.000 1.079 131 K CA -0.626 55.658 56.287 -0.004 0.000 0.900 131 K CB 1.731 34.226 32.500 -0.007 0.000 1.297 131 K HN 1.719 nan 8.250 nan 0.000 0.498 132 G N -1.316 107.487 108.800 0.005 0.000 2.675 132 G HA2 -0.042 3.918 3.960 0.000 0.000 0.686 132 G HA3 -0.042 3.918 3.960 0.000 0.000 0.686 132 G C 0.496 175.401 174.900 0.009 0.000 1.215 132 G CA -0.461 44.650 45.100 0.018 0.000 0.777 132 G HN 0.875 nan 8.290 nan 0.000 0.638 133 G N -0.042 108.766 108.800 0.013 0.000 2.535 133 G HA2 0.306 4.266 3.960 0.000 0.000 0.218 133 G HA3 0.306 4.266 3.960 0.000 0.000 0.218 133 G C 1.788 176.676 174.900 -0.020 0.000 1.122 133 G CA 2.459 47.555 45.100 -0.008 0.000 0.769 133 G HN 1.898 nan 8.290 nan 0.000 0.549 134 A N 0.229 123.063 122.820 0.022 0.000 1.855 134 A HA 0.151 4.471 4.320 0.000 0.000 0.213 134 A C 2.468 180.052 177.584 -0.001 0.000 1.195 134 A CA 1.427 53.495 52.037 0.052 0.000 0.610 134 A CB -0.556 18.518 19.000 0.125 0.000 0.837 134 A HN 0.220 nan 8.150 nan 0.000 0.444 135 V N 1.124 121.041 119.914 0.006 0.000 2.720 135 V HA -0.246 3.874 4.120 0.000 0.000 0.256 135 V C 2.480 178.533 176.094 -0.067 0.000 1.082 135 V CA 2.142 64.434 62.300 -0.013 0.000 1.101 135 V CB -0.761 31.059 31.823 -0.004 0.000 0.693 135 V HN 0.592 nan 8.190 nan 0.000 0.479 136 K N 0.935 121.284 120.400 -0.085 0.000 1.991 136 K HA -0.250 4.070 4.320 0.000 0.000 0.212 136 K C 2.232 178.714 176.600 -0.196 0.000 1.049 136 K CA 1.943 58.163 56.287 -0.112 0.000 0.932 136 K CB -0.221 32.221 32.500 -0.097 0.000 0.717 136 K HN 0.393 nan 8.250 nan 0.000 0.441 137 K N 0.954 121.161 120.400 -0.321 0.000 2.032 137 K HA -0.224 4.096 4.320 0.000 0.000 0.218 137 K C 2.252 178.543 176.600 -0.514 0.000 1.054 137 K CA 1.967 57.911 56.287 -0.572 0.000 0.941 137 K CB -0.285 31.526 32.500 -1.149 0.000 0.720 137 K HN 0.097 nan 8.250 nan 0.000 0.449 138 K N 1.579 121.726 120.400 -0.423 0.000 2.052 138 K HA -0.268 4.052 4.320 0.000 0.000 0.215 138 K C 1.748 178.284 176.600 -0.107 0.000 1.053 138 K CA 1.995 58.185 56.287 -0.163 0.000 0.934 138 K CB -0.149 32.352 32.500 0.001 0.000 0.717 138 K HN 0.306 nan 8.250 nan 0.000 0.450 139 E N -0.121 120.017 120.200 -0.103 0.000 2.107 139 E HA -0.139 4.211 4.350 0.000 0.000 0.191 139 E C 1.795 178.347 176.600 -0.080 0.000 0.982 139 E CA 1.200 57.559 56.400 -0.068 0.000 0.809 139 E CB -0.066 29.601 29.700 -0.056 0.000 0.756 139 E HN 0.386 nan 8.360 nan 0.000 0.459 140 D N 0.087 120.414 120.400 -0.122 0.000 2.144 140 D HA -0.115 4.525 4.640 0.000 0.000 0.200 140 D C 1.928 178.171 176.300 -0.095 0.000 0.978 140 D CA 0.589 54.523 54.000 -0.110 0.000 0.833 140 D CB 0.111 40.825 40.800 -0.143 0.000 0.961 140 D HN -0.052 nan 8.370 nan 0.000 0.470 141 V N 0.879 120.719 119.914 -0.124 0.000 2.244 141 V HA -0.219 3.901 4.120 0.000 0.000 0.244 141 V C 2.019 178.104 176.094 -0.015 0.000 1.042 141 V CA 1.665 63.928 62.300 -0.062 0.000 1.006 141 V CB -0.516 31.283 31.823 -0.040 0.000 0.641 141 V HN 0.228 nan 8.190 nan 0.000 0.446 142 E N -0.169 120.025 120.200 -0.011 0.000 2.333 142 E HA -0.236 4.114 4.350 0.000 0.000 0.200 142 E C 2.164 178.766 176.600 0.003 0.000 1.010 142 E CA 0.881 57.285 56.400 0.006 0.000 0.841 142 E CB -0.199 29.504 29.700 0.005 0.000 0.757 142 E HN 0.517 nan 8.360 nan 0.000 0.508 143 R N -0.481 120.013 120.500 -0.010 0.000 2.310 143 R HA 0.118 4.458 4.340 0.000 0.000 0.202 143 R C 1.815 178.118 176.300 0.005 0.000 0.933 143 R CA 0.086 56.182 56.100 -0.007 0.000 1.054 143 R CB 0.209 30.497 30.300 -0.019 0.000 0.985 143 R HN 0.136 nan 8.270 nan 0.000 0.489 144 M N 0.102 119.709 119.600 0.012 0.000 2.276 144 M HA 0.161 4.641 4.480 0.000 0.000 0.262 144 M C 1.221 177.552 176.300 0.051 0.000 1.098 144 M CA 0.648 55.966 55.300 0.030 0.000 1.167 144 M CB -0.486 32.132 32.600 0.030 0.000 1.337 144 M HN 0.030 nan 8.290 nan 0.000 0.446 145 A N 0.024 122.874 122.820 0.049 0.000 2.262 145 A HA 0.170 4.490 4.320 0.000 0.000 0.273 145 A C 1.083 178.694 177.584 0.045 0.000 1.202 145 A CA -0.002 52.072 52.037 0.062 0.000 0.811 145 A CB 0.100 19.133 19.000 0.055 0.000 1.159 145 A HN 0.601 nan 8.150 nan 0.000 0.505 146 E N -2.997 117.228 120.200 0.042 0.000 4.074 146 E HA -0.348 4.002 4.350 0.000 0.000 0.282 146 E C 1.210 177.819 176.600 0.015 0.000 0.675 146 E CA 1.960 58.373 56.400 0.022 0.000 1.151 146 E CB -1.686 28.023 29.700 0.015 0.000 1.639 146 E HN 1.044 nan 8.360 nan 0.000 0.409 147 A N -0.432 122.405 122.820 0.028 0.000 2.252 147 A HA 0.125 4.445 4.320 0.000 0.000 0.213 147 A C 1.286 178.893 177.584 0.039 0.000 1.188 147 A CA 0.375 52.426 52.037 0.024 0.000 0.863 147 A CB 0.321 19.337 19.000 0.027 0.000 0.893 147 A HN 0.148 nan 8.150 nan 0.000 0.495 148 N N -0.853 117.889 118.700 0.071 0.000 2.184 148 N HA 0.060 4.800 4.740 0.000 0.000 0.234 148 N C 0.594 176.152 175.510 0.080 0.000 1.282 148 N CA -0.191 52.939 53.050 0.134 0.000 0.877 148 N CB 0.294 38.964 38.487 0.305 0.000 1.184 148 N HN 0.269 nan 8.380 nan 0.000 0.510 149 R N 1.343 121.859 120.500 0.026 0.000 2.500 149 R HA 0.065 4.405 4.340 0.000 0.000 0.212 149 R C 0.928 177.190 176.300 -0.064 0.000 1.330 149 R CA 0.146 56.254 56.100 0.012 0.000 1.262 149 R CB -0.212 30.092 30.300 0.007 0.000 0.998 149 R HN 0.171 nan 8.270 nan 0.000 0.484 150 A N -0.692 122.012 122.820 -0.192 0.000 1.997 150 A HA -0.016 4.304 4.320 0.000 0.000 0.212 150 A C 0.877 178.270 177.584 -0.318 0.000 1.178 150 A CA 0.311 52.125 52.037 -0.371 0.000 0.698 150 A CB 0.036 18.641 19.000 -0.659 0.000 0.842 150 A HN 0.449 nan 8.150 nan 0.000 0.458 151 Y N -0.250 120.029 120.300 -0.036 0.000 2.495 151 Y HA 0.401 4.951 4.550 0.000 0.000 0.293 151 Y C 2.053 177.793 175.900 -0.266 0.000 1.186 151 Y CA 0.004 57.926 58.100 -0.297 0.000 1.266 151 Y CB -0.294 37.973 38.460 -0.322 0.000 1.101 151 Y HN 0.295 nan 8.280 nan 0.000 0.517 152 A N 0.250 123.129 122.820 0.098 0.000 2.259 152 A HA -0.184 4.136 4.320 0.000 0.000 0.212 152 A C 1.491 179.145 177.584 0.117 0.000 1.178 152 A CA 1.223 53.323 52.037 0.104 0.000 0.734 152 A CB -0.968 18.082 19.000 0.083 0.000 0.774 152 A HN 0.658 nan 8.150 nan 0.000 0.481 153 H N -3.374 115.653 119.070 -0.072 0.000 2.567 153 H HA 0.212 4.768 4.556 0.000 0.000 0.294 153 H C 0.373 175.813 175.328 0.188 0.000 1.050 153 H CA -0.142 55.906 56.048 -0.000 0.000 1.168 153 H CB -0.848 28.881 29.762 -0.054 0.000 1.422 153 H HN 0.710 nan 8.280 nan 0.000 0.562 154 Y N 0.299 120.534 120.300 -0.108 0.000 2.453 154 Y HA 0.160 4.710 4.550 0.000 0.000 0.247 154 Y C 1.167 177.085 175.900 0.030 0.000 1.124 154 Y CA -0.953 57.088 58.100 -0.099 0.000 1.243 154 Y CB 0.617 39.008 38.460 -0.116 0.000 1.213 154 Y HN -0.032 nan 8.280 nan 0.000 0.523 155 R N 0.071 120.718 120.500 0.246 0.000 3.266 155 R HA -0.378 3.962 4.340 0.000 0.000 0.386 155 R C 0.049 176.576 176.300 0.380 0.000 0.753 155 R CA 2.344 58.590 56.100 0.243 0.000 0.299 155 R CB -1.434 28.972 30.300 0.178 0.000 0.585 155 R HN 0.585 nan 8.270 nan 0.000 0.243 156 W N 0.000 121.340 121.300 0.066 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.370 57.345 0.041 0.000 1.226 156 W CB 0.000 29.485 29.460 0.042 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535