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 3k6l_1_B DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLSPLK DATA SEQUENCE QQRIRQKVEK LDRL 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 1 S CB 0.000 63.212 63.200 0.021 0.000 0.593 2 V N 0.461 120.392 119.914 0.028 0.000 3.159 2 V HA 0.761 4.881 4.120 0.000 0.000 0.308 2 V C -1.815 174.286 176.094 0.012 0.000 1.190 2 V CA -0.979 61.337 62.300 0.026 0.000 1.037 2 V CB 1.914 33.758 31.823 0.034 0.000 1.060 2 V HN 0.857 nan 8.190 nan 0.000 0.437 3 L N 1.958 123.184 121.223 0.005 0.000 2.354 3 L HA 0.584 4.924 4.340 0.000 0.000 0.264 3 L C -0.400 176.467 176.870 -0.005 0.000 1.008 3 L CA -0.584 54.252 54.840 -0.006 0.000 0.819 3 L CB 1.919 43.966 42.059 -0.021 0.000 1.339 3 L HN 0.545 nan 8.230 nan 0.000 0.420 4 Q N 1.411 121.204 119.800 -0.010 0.000 2.296 4 Q HA 0.290 4.630 4.340 0.000 0.000 0.262 4 Q C -1.107 174.889 176.000 -0.006 0.000 0.981 4 Q CA -0.353 55.443 55.803 -0.011 0.000 0.905 4 Q CB 1.502 30.225 28.738 -0.026 0.000 1.186 4 Q HN 0.420 nan 8.270 nan 0.000 0.399 5 V N 5.920 125.849 119.914 0.026 0.000 2.432 5 V HA 0.212 4.332 4.120 0.000 0.000 0.275 5 V C 0.425 176.590 176.094 0.119 0.000 1.043 5 V CA -0.487 61.849 62.300 0.060 0.000 0.925 5 V CB 1.001 32.880 31.823 0.094 0.000 0.985 5 V HN 0.699 nan 8.190 nan 0.000 0.466 6 L N 5.500 126.775 121.223 0.087 0.000 2.456 6 L HA 0.316 4.656 4.340 0.000 0.000 0.272 6 L C 0.347 177.374 176.870 0.262 0.000 1.189 6 L CA 0.145 55.054 54.840 0.115 0.000 0.846 6 L CB -0.093 42.008 42.059 0.069 0.000 1.111 6 L HN 0.634 nan 8.230 nan 0.000 0.475 7 H N 2.534 121.617 119.070 0.021 0.000 2.529 7 H HA 0.418 4.974 4.556 0.000 0.000 0.348 7 H C -0.178 175.165 175.328 0.025 0.000 1.152 7 H CA -1.149 54.916 56.048 0.028 0.000 1.202 7 H CB 2.283 32.059 29.762 0.024 0.000 1.562 7 H HN 0.527 nan 8.280 nan 0.000 0.515 8 I N 1.270 121.908 120.570 0.113 0.000 2.692 8 I HA 0.194 4.364 4.170 0.000 0.000 0.284 8 I C -2.380 173.780 176.117 0.071 0.000 1.159 8 I CA -1.723 59.614 61.300 0.061 0.000 1.423 8 I CB 0.188 38.193 38.000 0.008 0.000 1.380 8 I HN 0.295 nan 8.210 nan 0.000 0.580 9 P HA 0.355 nan 4.420 nan 0.000 0.286 9 P C -1.267 176.057 177.300 0.039 0.000 1.261 9 P CA -0.072 63.047 63.100 0.031 0.000 0.821 9 P CB 1.447 33.156 31.700 0.015 0.000 1.013 10 D N 1.140 121.561 120.400 0.035 0.000 2.614 10 D HA 0.018 4.658 4.640 0.000 0.000 0.203 10 D C 0.571 176.890 176.300 0.032 0.000 1.312 10 D CA -0.253 53.770 54.000 0.037 0.000 0.889 10 D CB 1.289 42.122 40.800 0.056 0.000 1.615 10 D HN 0.248 nan 8.370 nan 0.000 0.567 11 E N 1.440 121.651 120.200 0.017 0.000 2.219 11 E HA -0.182 4.168 4.350 0.000 0.000 0.198 11 E C 1.390 177.998 176.600 0.013 0.000 0.998 11 E CA 0.936 57.340 56.400 0.006 0.000 0.818 11 E CB 0.329 30.023 29.700 -0.009 0.000 0.741 11 E HN 0.354 nan 8.360 nan 0.000 0.477 12 R N 0.280 120.804 120.500 0.039 0.000 2.148 12 R HA -0.045 4.295 4.340 0.000 0.000 0.227 12 R C 2.218 178.621 176.300 0.171 0.000 1.103 12 R CA 0.571 56.720 56.100 0.082 0.000 0.983 12 R CB -0.144 30.240 30.300 0.140 0.000 0.874 12 R HN 0.170 nan 8.270 nan 0.000 0.451 13 L N 0.415 121.709 121.223 0.119 0.000 2.362 13 L HA -0.107 4.233 4.340 0.000 0.000 0.219 13 L C 1.736 178.665 176.870 0.099 0.000 1.134 13 L CA 0.831 55.744 54.840 0.122 0.000 0.807 13 L CB -0.069 42.050 42.059 0.100 0.000 0.927 13 L HN 0.060 nan 8.230 nan 0.000 0.447 14 R N 0.013 120.546 120.500 0.055 0.000 2.334 14 R HA 0.151 4.491 4.340 0.000 0.000 0.216 14 R C 0.197 176.503 176.300 0.011 0.000 0.905 14 R CA 0.080 56.192 56.100 0.020 0.000 1.064 14 R CB -0.188 30.108 30.300 -0.007 0.000 1.046 14 R HN 0.279 nan 8.270 nan 0.000 0.508 15 K N 0.937 121.349 120.400 0.021 0.000 2.270 15 K HA 0.196 4.516 4.320 0.000 0.000 0.276 15 K C -0.227 176.399 176.600 0.043 0.000 1.023 15 K CA -0.214 56.053 56.287 -0.033 0.000 0.955 15 K CB 1.622 33.969 32.500 -0.254 0.000 0.975 15 K HN -0.248 nan 8.250 nan 0.000 0.471 16 V N 3.161 123.081 119.914 0.010 0.000 2.432 16 V HA 0.149 4.269 4.120 0.000 0.000 0.271 16 V C 0.253 176.379 176.094 0.054 0.000 1.046 16 V CA -0.550 61.768 62.300 0.031 0.000 0.945 16 V CB 0.883 32.711 31.823 0.007 0.000 0.992 16 V HN 0.876 nan 8.190 nan 0.000 0.471 17 A N 6.430 129.299 122.820 0.083 0.000 2.401 17 A HA 0.435 4.755 4.320 0.000 0.000 0.259 17 A C 0.378 177.994 177.584 0.055 0.000 1.103 17 A CA -0.449 51.644 52.037 0.094 0.000 0.789 17 A CB 0.140 19.189 19.000 0.082 0.000 1.035 17 A HN 0.864 nan 8.150 nan 0.000 0.491 18 K N 3.337 123.770 120.400 0.055 0.000 2.202 18 K HA 0.373 4.693 4.320 0.000 0.000 0.264 18 K C -2.534 174.083 176.600 0.028 0.000 1.010 18 K CA -1.606 54.701 56.287 0.034 0.000 0.940 18 K CB 0.196 32.715 32.500 0.032 0.000 0.983 18 K HN 0.480 nan 8.250 nan 0.000 0.475 19 P HA -0.020 nan 4.420 nan 0.000 0.272 19 P C -0.342 176.968 177.300 0.017 0.000 1.230 19 P CA -0.374 62.736 63.100 0.016 0.000 0.788 19 P CB 0.470 32.177 31.700 0.012 0.000 0.949 20 V N 3.455 123.379 119.914 0.017 0.000 2.508 20 V HA -0.017 4.103 4.120 0.000 0.000 0.281 20 V C 2.085 178.189 176.094 0.017 0.000 1.041 20 V CA 0.101 62.411 62.300 0.017 0.000 1.016 20 V CB 0.368 32.203 31.823 0.019 0.000 0.984 20 V HN 0.696 nan 8.190 nan 0.000 0.478 21 E N 4.319 124.529 120.200 0.016 0.000 2.038 21 E HA -0.162 4.188 4.350 0.000 0.000 0.195 21 E C 0.538 177.148 176.600 0.016 0.000 1.000 21 E CA 1.213 57.621 56.400 0.015 0.000 0.803 21 E CB 0.433 30.142 29.700 0.014 0.000 0.750 21 E HN 0.778 nan 8.360 nan 0.000 0.448 22 E N -0.995 119.216 120.200 0.018 0.000 2.363 22 E HA 0.305 4.655 4.350 0.000 0.000 0.281 22 E C -1.607 175.007 176.600 0.023 0.000 0.953 22 E CA -0.473 55.939 56.400 0.020 0.000 0.778 22 E CB 2.402 32.113 29.700 0.017 0.000 1.220 22 E HN -0.058 nan 8.360 nan 0.000 0.431 23 V N 5.441 125.371 119.914 0.027 0.000 2.153 23 V HA 0.088 4.208 4.120 0.000 0.000 0.250 23 V C 0.540 176.651 176.094 0.028 0.000 1.334 23 V CA -0.064 62.255 62.300 0.031 0.000 1.249 23 V CB -1.371 30.476 31.823 0.041 0.000 1.371 23 V HN 0.502 nan 8.190 nan 0.000 0.498 24 N N 2.934 121.648 118.700 0.024 0.000 2.514 24 N HA 0.468 5.208 4.740 0.000 0.000 0.299 24 N C 1.433 176.956 175.510 0.022 0.000 1.292 24 N CA -0.216 52.847 53.050 0.021 0.000 0.963 24 N CB 1.407 39.904 38.487 0.018 0.000 1.124 24 N HN 0.245 nan 8.380 nan 0.000 0.580 25 A N -0.118 122.714 122.820 0.020 0.000 1.902 25 A HA -0.224 4.096 4.320 0.000 0.000 0.217 25 A C 2.085 179.682 177.584 0.021 0.000 1.181 25 A CA 1.671 53.721 52.037 0.020 0.000 0.623 25 A CB -1.075 17.935 19.000 0.017 0.000 0.818 25 A HN 0.908 nan 8.150 nan 0.000 0.443 26 E N -0.362 119.849 120.200 0.018 0.000 2.085 26 E HA -0.190 4.160 4.350 0.000 0.000 0.194 26 E C 1.787 178.397 176.600 0.016 0.000 0.994 26 E CA 1.406 57.816 56.400 0.016 0.000 0.801 26 E CB -0.123 29.585 29.700 0.013 0.000 0.743 26 E HN 0.521 nan 8.360 nan 0.000 0.453 27 I N 1.109 121.690 120.570 0.018 0.000 2.252 27 I HA -0.242 3.928 4.170 0.000 0.000 0.245 27 I C 2.322 178.454 176.117 0.026 0.000 1.102 27 I CA 1.380 62.691 61.300 0.018 0.000 1.385 27 I CB -1.309 36.704 38.000 0.022 0.000 1.064 27 I HN 0.265 nan 8.210 nan 0.000 0.414 28 Q N 0.203 120.024 119.800 0.034 0.000 2.119 28 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 28 Q C 2.377 178.408 176.000 0.051 0.000 0.972 28 Q CA 1.111 56.942 55.803 0.048 0.000 0.847 28 Q CB -0.131 28.634 28.738 0.045 0.000 0.903 28 Q HN 0.477 nan 8.270 nan 0.000 0.433 29 R N 0.307 120.829 120.500 0.037 0.000 2.075 29 R HA -0.084 4.256 4.340 0.000 0.000 0.232 29 R C 2.251 178.569 176.300 0.031 0.000 1.126 29 R CA 1.086 57.206 56.100 0.035 0.000 0.963 29 R CB -0.303 30.012 30.300 0.025 0.000 0.858 29 R HN 0.277 nan 8.270 nan 0.000 0.435 30 I N 0.288 120.868 120.570 0.017 0.000 2.142 30 I HA -0.286 3.884 4.170 0.000 0.000 0.240 30 I C 2.354 178.466 176.117 -0.009 0.000 1.078 30 I CA 1.219 62.517 61.300 -0.003 0.000 1.343 30 I CB -0.357 37.634 38.000 -0.016 0.000 1.046 30 I HN -0.048 nan 8.210 nan 0.000 0.405 31 V N 1.005 120.925 119.914 0.009 0.000 2.282 31 V HA -0.354 3.766 4.120 0.000 0.000 0.249 31 V C 2.079 178.232 176.094 0.099 0.000 1.057 31 V CA 2.249 64.557 62.300 0.013 0.000 1.032 31 V CB -0.698 31.173 31.823 0.080 0.000 0.645 31 V HN 0.441 nan 8.190 nan 0.000 0.447 32 D N -0.416 120.073 120.400 0.150 0.000 2.144 32 D HA -0.129 4.511 4.640 0.000 0.000 0.200 32 D C 1.910 178.307 176.300 0.162 0.000 0.978 32 D CA 1.240 55.366 54.000 0.210 0.000 0.833 32 D CB -0.372 40.505 40.800 0.128 0.000 0.961 32 D HN 0.422 nan 8.370 nan 0.000 0.470 33 D N -0.061 120.387 120.400 0.080 0.000 2.178 33 D HA -0.048 4.592 4.640 0.000 0.000 0.202 33 D C 2.148 178.456 176.300 0.013 0.000 0.974 33 D CA 0.448 54.477 54.000 0.048 0.000 0.841 33 D CB -0.137 40.675 40.800 0.020 0.000 0.953 33 D HN 0.218 nan 8.370 nan 0.000 0.478 34 M N -0.560 119.014 119.600 -0.043 0.000 2.067 34 M HA -0.149 4.331 4.480 0.000 0.000 0.260 34 M C 1.896 178.081 176.300 -0.191 0.000 1.069 34 M CA 1.147 56.356 55.300 -0.150 0.000 1.117 34 M CB -0.266 32.188 32.600 -0.244 0.000 1.334 34 M HN -0.051 nan 8.290 nan 0.000 0.407 35 F N 0.672 120.548 119.950 -0.124 0.000 2.065 35 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 35 F C 2.544 178.219 175.800 -0.208 0.000 1.112 35 F CA 2.214 60.066 58.000 -0.246 0.000 1.212 35 F CB -0.820 38.126 39.000 -0.089 0.000 0.975 35 F HN 0.255 nan 8.300 nan 0.000 0.476 36 E N -0.412 119.907 120.200 0.197 0.000 2.077 36 E HA -0.189 4.161 4.350 0.000 0.000 0.193 36 E C 2.031 178.696 176.600 0.108 0.000 0.989 36 E CA 2.023 58.541 56.400 0.196 0.000 0.800 36 E CB -0.200 29.587 29.700 0.145 0.000 0.746 36 E HN 0.314 nan 8.360 nan 0.000 0.452 37 T N 1.022 115.595 114.554 0.033 0.000 2.684 37 T HA -0.212 4.138 4.350 0.000 0.000 0.267 37 T C 1.801 176.491 174.700 -0.018 0.000 1.036 37 T CA 1.523 63.625 62.100 0.003 0.000 1.148 37 T CB -0.265 68.586 68.868 -0.029 0.000 0.863 37 T HN 0.250 nan 8.240 nan 0.000 0.436 38 M N -0.131 119.408 119.600 -0.101 0.000 2.117 38 M HA -0.136 4.344 4.480 0.000 0.000 0.262 38 M C 1.791 178.056 176.300 -0.059 0.000 1.065 38 M CA 1.792 57.001 55.300 -0.152 0.000 1.114 38 M CB -0.210 32.199 32.600 -0.319 0.000 1.361 38 M HN 0.258 nan 8.290 nan 0.000 0.408 39 Y N -0.149 120.193 120.300 0.071 0.000 2.439 39 Y HA 0.033 4.583 4.550 -0.000 0.000 0.292 39 Y C 2.510 178.433 175.900 0.038 0.000 1.130 39 Y CA 0.808 58.943 58.100 0.059 0.000 1.254 39 Y CB -1.267 37.233 38.460 0.068 0.000 1.000 39 Y HN 0.331 nan 8.280 nan 0.000 0.554 40 A N -0.547 122.377 122.820 0.174 0.000 2.076 40 A HA -0.096 4.224 4.320 0.000 0.000 0.220 40 A C 1.061 178.695 177.584 0.085 0.000 1.160 40 A CA 1.275 53.378 52.037 0.110 0.000 0.653 40 A CB -0.213 18.834 19.000 0.078 0.000 0.801 40 A HN 0.192 nan 8.150 nan 0.000 0.455 41 E N -0.899 119.351 120.200 0.084 0.000 2.404 41 E HA 0.435 4.785 4.350 0.000 0.000 0.264 41 E C -1.055 175.587 176.600 0.069 0.000 0.946 41 E CA -0.802 55.635 56.400 0.062 0.000 0.806 41 E CB 0.441 30.168 29.700 0.045 0.000 1.334 41 E HN 0.291 nan 8.360 nan 0.000 0.429 42 E N -0.100 120.128 120.200 0.047 0.000 2.360 42 E HA 0.499 4.849 4.350 0.000 0.000 0.269 42 E C -0.192 176.422 176.600 0.024 0.000 1.022 42 E CA 0.444 56.868 56.400 0.039 0.000 0.887 42 E CB 0.828 30.541 29.700 0.021 0.000 0.990 42 E HN 0.607 nan 8.360 nan 0.000 0.426 43 G N 1.716 110.528 108.800 0.020 0.000 2.351 43 G HA2 0.231 4.191 3.960 0.000 0.000 0.296 43 G HA3 0.231 4.191 3.960 0.000 0.000 0.296 43 G C -0.243 174.651 174.900 -0.010 0.000 1.685 43 G CA -0.517 44.575 45.100 -0.014 0.000 0.936 43 G HN 0.585 nan 8.290 nan 0.000 0.714 44 I N -0.822 119.722 120.570 -0.044 0.000 4.338 44 I HA 0.658 4.828 4.170 0.000 0.000 0.329 44 I C 0.450 176.537 176.117 -0.050 0.000 1.378 44 I CA 0.051 61.337 61.300 -0.024 0.000 1.170 44 I CB 0.960 38.949 38.000 -0.019 0.000 1.206 44 I HN 1.007 nan 8.210 nan 0.000 0.432 45 G N 1.477 110.227 108.800 -0.084 0.000 2.646 45 G HA2 0.648 4.608 3.960 0.000 0.000 0.291 45 G HA3 0.648 4.608 3.960 0.000 0.000 0.291 45 G C -2.344 172.501 174.900 -0.091 0.000 1.445 45 G CA -0.599 44.451 45.100 -0.084 0.000 0.814 45 G HN 0.090 nan 8.290 nan 0.000 0.495 46 L N 0.010 121.167 121.223 -0.111 0.000 2.592 46 L HA 0.820 5.160 4.340 0.000 0.000 0.258 46 L C -0.469 176.325 176.870 -0.127 0.000 0.926 46 L CA -0.291 54.472 54.840 -0.129 0.000 0.885 46 L CB 1.968 43.913 42.059 -0.190 0.000 1.380 46 L HN 1.321 nan 8.230 nan 0.000 0.415 47 A N 2.739 125.476 122.820 -0.137 0.000 2.340 47 A HA 0.804 5.124 4.320 0.000 0.000 0.331 47 A C 0.893 178.382 177.584 -0.157 0.000 1.140 47 A CA -0.006 51.967 52.037 -0.108 0.000 0.801 47 A CB 1.498 20.485 19.000 -0.021 0.000 1.234 47 A HN 1.289 nan 8.150 nan 0.000 0.469 48 A N 1.222 123.965 122.820 -0.128 0.000 1.948 48 A HA -0.098 4.222 4.320 0.000 0.000 0.220 48 A C 2.010 179.462 177.584 -0.220 0.000 1.177 48 A CA 2.759 54.704 52.037 -0.153 0.000 0.636 48 A CB -1.272 17.657 19.000 -0.118 0.000 0.815 48 A HN 0.880 nan 8.150 nan 0.000 0.449 49 T N 0.367 114.802 114.554 -0.199 0.000 2.737 49 T HA -0.242 4.108 4.350 0.000 0.000 0.269 49 T C 1.879 176.450 174.700 -0.214 0.000 1.040 49 T CA 1.866 63.824 62.100 -0.237 0.000 1.142 49 T CB -0.360 68.499 68.868 -0.015 0.000 0.861 49 T HN 0.703 nan 8.240 nan 0.000 0.456 50 Q N 0.617 120.284 119.800 -0.221 0.000 2.291 50 Q HA -0.014 4.327 4.340 0.000 0.000 0.205 50 Q C 2.040 177.968 176.000 -0.120 0.000 0.970 50 Q CA 0.970 56.659 55.803 -0.190 0.000 0.876 50 Q CB -0.202 28.364 28.738 -0.286 0.000 0.935 50 Q HN 0.602 nan 8.270 nan 0.000 0.455 51 V N -2.963 116.864 119.914 -0.146 0.000 3.177 51 V HA 0.214 4.334 4.120 0.000 0.000 0.342 51 V C -0.125 175.893 176.094 -0.126 0.000 1.379 51 V CA 0.305 62.540 62.300 -0.107 0.000 1.191 51 V CB 0.050 31.816 31.823 -0.095 0.000 1.167 51 V HN 0.185 nan 8.190 nan 0.000 0.471 52 D N 0.131 120.417 120.400 -0.190 0.000 3.068 52 D HA -0.209 4.431 4.640 0.000 0.000 0.218 52 D C -0.254 175.824 176.300 -0.370 0.000 1.145 52 D CA 1.067 54.937 54.000 -0.217 0.000 0.896 52 D CB -1.517 39.277 40.800 -0.010 0.000 1.105 52 D HN 0.693 nan 8.370 nan 0.000 0.423 53 I N 0.888 121.191 120.570 -0.444 0.000 2.354 53 I HA 0.226 4.396 4.170 0.000 0.000 0.286 53 I C 0.194 176.082 176.117 -0.382 0.000 1.007 53 I CA -0.705 60.419 61.300 -0.293 0.000 1.167 53 I CB 1.131 39.045 38.000 -0.143 0.000 1.320 53 I HN 0.014 nan 8.210 nan 0.000 0.458 54 H N 5.154 124.219 119.070 -0.008 0.000 2.498 54 H HA 0.343 4.899 4.556 -0.000 0.000 0.239 54 H C -0.559 174.768 175.328 -0.002 0.000 1.586 54 H CA -0.162 55.883 56.048 -0.004 0.000 1.164 54 H CB 0.055 29.816 29.762 -0.002 0.000 1.597 54 H HN 0.510 nan 8.280 nan 0.000 0.516 55 Q N 0.312 120.131 119.800 0.032 0.000 2.458 55 Q HA 0.429 4.769 4.340 0.000 0.000 0.282 55 Q C -0.157 175.849 176.000 0.010 0.000 1.106 55 Q CA -1.214 54.605 55.803 0.026 0.000 0.814 55 Q CB 2.383 31.128 28.738 0.012 0.000 1.425 55 Q HN 0.424 nan 8.270 nan 0.000 0.437 56 R N 1.379 121.889 120.500 0.016 0.000 3.268 56 R HA 0.300 4.640 4.340 0.000 0.000 0.217 56 R C -0.611 175.692 176.300 0.005 0.000 1.568 56 R CA 0.273 56.381 56.100 0.013 0.000 1.322 56 R CB -0.647 29.663 30.300 0.017 0.000 1.280 56 R HN 0.351 nan 8.270 nan 0.000 0.667 57 I N 2.553 123.116 120.570 -0.011 0.000 2.533 57 I HA 0.449 4.619 4.170 0.000 0.000 0.290 57 I C -0.352 175.737 176.117 -0.048 0.000 1.056 57 I CA -0.712 60.573 61.300 -0.025 0.000 1.057 57 I CB 2.152 40.127 38.000 -0.041 0.000 1.240 57 I HN 0.240 nan 8.210 nan 0.000 0.423 58 I N 5.973 126.513 120.570 -0.050 0.000 2.686 58 I HA 0.540 4.710 4.170 0.000 0.000 0.295 58 I C -0.859 175.169 176.117 -0.148 0.000 1.114 58 I CA -1.008 60.247 61.300 -0.075 0.000 1.038 58 I CB 2.536 40.532 38.000 -0.007 0.000 1.238 58 I HN 0.305 nan 8.210 nan 0.000 0.420 59 V N 3.999 123.746 119.914 -0.277 0.000 2.769 59 V HA 0.733 4.853 4.120 0.000 0.000 0.312 59 V C -0.765 175.155 176.094 -0.291 0.000 1.061 59 V CA -0.545 61.459 62.300 -0.494 0.000 0.931 59 V CB 2.122 33.178 31.823 -1.278 0.000 1.010 59 V HN 0.584 nan 8.190 nan 0.000 0.433 60 I N 2.816 123.317 120.570 -0.114 0.000 2.607 60 I HA 0.559 4.729 4.170 0.000 0.000 0.290 60 I C -1.708 174.502 176.117 0.154 0.000 1.129 60 I CA -0.133 61.177 61.300 0.016 0.000 1.042 60 I CB 2.266 40.297 38.000 0.051 0.000 1.242 60 I HN 0.772 nan 8.210 nan 0.000 0.421 61 D N 5.404 125.877 120.400 0.123 0.000 2.476 61 D HA 0.274 4.914 4.640 0.000 0.000 0.251 61 D C 0.299 176.669 176.300 0.116 0.000 1.291 61 D CA -0.405 53.703 54.000 0.180 0.000 0.939 61 D CB 2.182 43.182 40.800 0.332 0.000 1.221 61 D HN 0.322 nan 8.370 nan 0.000 0.567 62 V N 1.303 121.267 119.914 0.083 0.000 3.608 62 V HA 0.171 4.291 4.120 0.000 0.000 0.269 62 V C 1.236 177.357 176.094 0.046 0.000 1.245 62 V CA 0.308 62.637 62.300 0.048 0.000 1.138 62 V CB 0.038 31.880 31.823 0.031 0.000 0.841 62 V HN 0.342 nan 8.190 nan 0.000 0.451 63 S N 0.199 115.935 115.700 0.060 0.000 2.710 63 S HA 0.134 4.604 4.470 0.000 0.000 0.224 63 S C 1.199 175.815 174.600 0.027 0.000 0.948 63 S CA 0.688 58.910 58.200 0.038 0.000 0.949 63 S CB -0.433 62.788 63.200 0.034 0.000 0.778 63 S HN 0.816 nan 8.310 nan 0.000 0.498 64 E N 1.162 121.382 120.200 0.034 0.000 5.009 64 E HA -0.388 3.962 4.350 0.000 0.000 0.199 64 E C 1.376 177.981 176.600 0.007 0.000 1.000 64 E CA 1.527 57.940 56.400 0.021 0.000 1.578 64 E CB -1.113 28.593 29.700 0.010 0.000 1.777 64 E HN 0.448 nan 8.360 nan 0.000 0.356 65 N N 0.581 119.281 118.700 0.000 0.000 2.166 65 N HA -0.179 4.561 4.740 0.000 0.000 0.186 65 N C 0.232 175.717 175.510 -0.042 0.000 1.019 65 N CA 1.939 54.977 53.050 -0.020 0.000 0.856 65 N CB -0.000 38.474 38.487 -0.021 0.000 0.993 65 N HN 0.298 nan 8.380 nan 0.000 0.426 66 R N -0.186 120.304 120.500 -0.017 0.000 3.762 66 R HA -0.119 4.221 4.340 0.000 0.000 0.328 66 R C 0.137 176.353 176.300 -0.139 0.000 1.164 66 R CA 1.103 57.167 56.100 -0.061 0.000 0.861 66 R CB -2.618 27.572 30.300 -0.183 0.000 1.408 66 R HN 0.628 nan 8.270 nan 0.000 0.502 67 D N -1.261 119.107 120.400 -0.054 0.000 2.431 67 D HA 0.035 4.675 4.640 0.000 0.000 0.235 67 D C 0.268 176.542 176.300 -0.043 0.000 0.980 67 D CA 0.219 54.175 54.000 -0.073 0.000 0.912 67 D CB 0.117 40.882 40.800 -0.057 0.000 1.056 67 D HN 0.126 nan 8.370 nan 0.000 0.494 68 E N 0.861 121.065 120.200 0.006 0.000 2.115 68 E HA 0.309 4.659 4.350 0.000 0.000 0.282 68 E C -0.526 176.104 176.600 0.049 0.000 0.987 68 E CA -0.376 56.028 56.400 0.006 0.000 0.797 68 E CB 0.920 30.625 29.700 0.010 0.000 1.086 68 E HN 0.051 nan 8.360 nan 0.000 0.397 69 R N 2.778 123.257 120.500 -0.036 0.000 2.490 69 R HA 0.522 4.862 4.340 0.000 0.000 0.278 69 R C -0.724 175.644 176.300 0.113 0.000 1.069 69 R CA -0.875 55.193 56.100 -0.054 0.000 1.080 69 R CB 0.731 30.721 30.300 -0.516 0.000 1.030 69 R HN 0.324 nan 8.270 nan 0.000 0.491 70 L N 1.871 123.300 121.223 0.342 0.000 2.493 70 L HA 0.408 4.748 4.340 0.000 0.000 0.265 70 L C -1.551 175.493 176.870 0.289 0.000 0.954 70 L CA -0.607 54.365 54.840 0.220 0.000 0.844 70 L CB 2.372 44.521 42.059 0.150 0.000 1.302 70 L HN 0.319 nan 8.230 nan 0.000 0.405 71 V N 5.757 125.794 119.914 0.205 0.000 2.540 71 V HA 0.585 4.705 4.120 0.000 0.000 0.302 71 V C -0.928 175.309 176.094 0.238 0.000 1.035 71 V CA -0.470 61.935 62.300 0.176 0.000 0.873 71 V CB 1.820 33.754 31.823 0.186 0.000 0.992 71 V HN 0.570 nan 8.190 nan 0.000 0.428 72 L N 6.220 127.539 121.223 0.159 0.000 2.342 72 L HA 0.602 4.942 4.340 0.000 0.000 0.276 72 L C -0.512 176.408 176.870 0.085 0.000 0.997 72 L CA 0.261 55.199 54.840 0.162 0.000 0.838 72 L CB 1.439 43.564 42.059 0.110 0.000 1.224 72 L HN 0.480 nan 8.230 nan 0.000 0.416 73 I N 3.850 124.476 120.570 0.093 0.000 2.433 73 I HA 0.362 4.532 4.170 0.000 0.000 0.292 73 I C -0.223 175.911 176.117 0.028 0.000 1.001 73 I CA -0.818 60.513 61.300 0.053 0.000 1.119 73 I CB 1.456 39.494 38.000 0.063 0.000 1.289 73 I HN 0.567 nan 8.210 nan 0.000 0.438 74 N N 4.167 122.877 118.700 0.015 0.000 2.686 74 N HA -0.133 4.607 4.740 0.000 0.000 0.261 74 N C -2.432 173.068 175.510 -0.017 0.000 1.001 74 N CA 0.267 53.319 53.050 0.003 0.000 0.764 74 N CB -1.322 37.168 38.487 0.004 0.000 0.898 74 N HN 0.362 nan 8.380 nan 0.000 0.544 75 P HA 0.200 nan 4.420 nan 0.000 0.272 75 P C -0.277 176.999 177.300 -0.040 0.000 1.223 75 P CA 0.389 63.463 63.100 -0.044 0.000 0.784 75 P CB 1.073 32.761 31.700 -0.021 0.000 0.923 76 E N 0.585 120.749 120.200 -0.060 0.000 2.278 76 E HA 0.292 4.642 4.350 0.000 0.000 0.272 76 E C -1.030 175.542 176.600 -0.046 0.000 0.890 76 E CA -1.035 55.339 56.400 -0.044 0.000 0.770 76 E CB 1.821 31.494 29.700 -0.045 0.000 1.212 76 E HN 0.264 nan 8.360 nan 0.000 0.415 77 L N 4.651 125.859 121.223 -0.026 0.000 2.410 77 L HA 0.137 4.477 4.340 0.000 0.000 0.273 77 L C 0.156 177.014 176.870 -0.021 0.000 1.144 77 L CA 0.609 55.437 54.840 -0.020 0.000 0.863 77 L CB 0.277 42.333 42.059 -0.005 0.000 1.140 77 L HN 0.734 nan 8.230 nan 0.000 0.463 78 L N 3.695 124.904 121.223 -0.024 0.000 2.200 78 L HA 0.263 4.603 4.340 0.000 0.000 0.200 78 L C 0.462 177.326 176.870 -0.011 0.000 1.072 78 L CA 0.333 55.161 54.840 -0.020 0.000 0.787 78 L CB -0.178 41.866 42.059 -0.025 0.000 0.957 78 L HN 0.774 nan 8.230 nan 0.000 0.459 79 E N 0.457 120.652 120.200 -0.008 0.000 2.416 79 E HA 0.485 4.835 4.350 0.000 0.000 0.280 79 E C -1.572 175.028 176.600 -0.000 0.000 1.055 79 E CA -1.019 55.379 56.400 -0.003 0.000 0.825 79 E CB 2.168 31.866 29.700 -0.002 0.000 1.312 79 E HN 0.103 nan 8.360 nan 0.000 0.452 80 K N -0.315 120.086 120.400 0.002 0.000 2.568 80 K HA 0.702 5.022 4.320 0.000 0.000 0.273 80 K C -1.300 175.302 176.600 0.003 0.000 0.951 80 K CA -0.732 55.557 56.287 0.003 0.000 0.854 80 K CB 2.109 34.613 32.500 0.006 0.000 1.424 80 K HN 0.766 nan 8.250 nan 0.000 0.427 81 S N -0.127 115.574 115.700 0.002 0.000 2.588 81 S HA 0.858 5.328 4.470 0.000 0.000 0.269 81 S C 0.108 174.708 174.600 -0.001 0.000 1.157 81 S CA -0.254 57.947 58.200 0.001 0.000 0.824 81 S CB 1.092 64.293 63.200 0.002 0.000 1.126 81 S HN 1.840 nan 8.310 nan 0.000 0.464 82 G N 0.811 109.610 108.800 -0.002 0.000 2.828 82 G HA2 0.241 4.201 3.960 0.000 0.000 0.463 82 G HA3 0.241 4.201 3.960 0.000 0.000 0.463 82 G C -1.327 173.569 174.900 -0.007 0.000 1.394 82 G CA 0.127 45.224 45.100 -0.004 0.000 0.862 82 G HN 1.324 nan 8.290 nan 0.000 0.540 83 E N -1.310 118.883 120.200 -0.011 0.000 2.366 83 E HA 0.825 5.175 4.350 0.000 0.000 0.278 83 E C -0.085 176.502 176.600 -0.022 0.000 0.923 83 E CA -0.275 56.114 56.400 -0.018 0.000 0.761 83 E CB 2.165 31.857 29.700 -0.015 0.000 1.231 83 E HN 0.809 nan 8.360 nan 0.000 0.443 84 T N -0.273 114.261 114.554 -0.033 0.000 2.711 84 T HA 0.837 5.187 4.350 0.000 0.000 0.302 84 T C -1.577 173.092 174.700 -0.051 0.000 1.373 84 T CA -0.386 61.693 62.100 -0.036 0.000 1.000 84 T CB 1.610 70.459 68.868 -0.032 0.000 1.483 84 T HN 0.882 nan 8.240 nan 0.000 0.499 85 G N 1.773 110.542 108.800 -0.050 0.000 2.455 85 G HA2 0.548 4.508 3.960 0.000 0.000 0.298 85 G HA3 0.548 4.508 3.960 0.000 0.000 0.298 85 G C -1.253 173.614 174.900 -0.056 0.000 1.349 85 G CA -0.452 44.611 45.100 -0.061 0.000 1.220 85 G HN 0.935 nan 8.290 nan 0.000 0.598 86 I N -1.842 118.685 120.570 -0.072 0.000 2.957 86 I HA 0.699 4.869 4.170 0.000 0.000 0.310 86 I C -0.162 175.898 176.117 -0.095 0.000 1.063 86 I CA -1.316 59.941 61.300 -0.073 0.000 1.033 86 I CB 2.402 40.357 38.000 -0.075 0.000 1.230 86 I HN 0.325 nan 8.210 nan 0.000 0.447 87 E N 3.192 123.339 120.200 -0.087 0.000 2.161 87 E HA 0.094 4.444 4.350 0.000 0.000 0.263 87 E C -0.828 175.662 176.600 -0.184 0.000 1.185 87 E CA 0.122 56.456 56.400 -0.109 0.000 0.938 87 E CB 0.331 29.991 29.700 -0.067 0.000 1.023 87 E HN 0.482 nan 8.360 nan 0.000 0.433 88 E N 1.536 121.549 120.200 -0.313 0.000 2.249 88 E HA 0.344 4.694 4.350 0.000 0.000 0.280 88 E C 0.101 176.325 176.600 -0.628 0.000 1.016 88 E CA -0.501 55.621 56.400 -0.464 0.000 0.830 88 E CB 1.503 30.868 29.700 -0.558 0.000 1.081 88 E HN 0.471 nan 8.360 nan 0.000 0.395 89 G N 0.746 109.304 108.800 -0.403 0.000 2.537 89 G HA2 0.514 4.474 3.960 0.000 0.000 0.323 89 G HA3 0.514 4.474 3.960 0.000 0.000 0.323 89 G C -1.378 173.467 174.900 -0.092 0.000 1.207 89 G CA -0.374 44.589 45.100 -0.228 0.000 0.976 89 G HN 0.603 nan 8.290 nan 0.000 0.487 90 C N 1.384 120.778 119.300 0.157 0.000 2.811 90 C HA 0.429 4.889 4.460 0.000 0.000 0.352 90 C C 1.485 176.583 174.990 0.179 0.000 1.098 90 C CA -0.666 58.533 59.018 0.301 0.000 1.295 90 C CB 0.241 28.370 27.740 0.647 0.000 1.758 90 C HN 0.749 nan 8.230 nan 0.000 0.488 91 L N 3.073 124.367 121.223 0.118 0.000 2.265 91 L HA -0.040 4.300 4.340 0.000 0.000 0.215 91 L C 2.231 179.095 176.870 -0.011 0.000 1.117 91 L CA 1.375 56.235 54.840 0.035 0.000 0.782 91 L CB -0.205 41.868 42.059 0.023 0.000 0.914 91 L HN 0.801 nan 8.230 nan 0.000 0.441 92 S N -0.494 115.242 115.700 0.060 0.000 2.527 92 S HA 0.190 4.660 4.470 0.000 0.000 0.222 92 S C 0.962 175.549 174.600 -0.020 0.000 0.985 92 S CA 0.385 58.608 58.200 0.039 0.000 0.921 92 S CB 0.120 63.392 63.200 0.120 0.000 0.772 92 S HN 0.254 nan 8.310 nan 0.000 0.529 93 I N 2.262 122.846 120.570 0.023 0.000 2.833 93 I HA 0.273 4.443 4.170 0.000 0.000 0.286 93 I C -2.964 173.153 176.117 -0.000 0.000 1.287 93 I CA -2.275 59.034 61.300 0.015 0.000 1.046 93 I CB 1.280 39.331 38.000 0.085 0.000 1.612 93 I HN -0.196 nan 8.210 nan 0.000 0.585 94 P HA 0.060 nan 4.420 nan 0.000 0.267 94 P C 0.218 177.507 177.300 -0.019 0.000 1.205 94 P CA 0.484 63.513 63.100 -0.119 0.000 0.765 94 P CB 0.391 31.947 31.700 -0.241 0.000 0.828 95 E N -0.948 119.258 120.200 0.010 0.000 3.673 95 E HA -0.223 4.127 4.350 0.000 0.000 0.309 95 E C -0.212 176.415 176.600 0.046 0.000 0.819 95 E CA 0.702 57.116 56.400 0.025 0.000 1.111 95 E CB -0.757 28.955 29.700 0.020 0.000 1.561 95 E HN 0.538 nan 8.360 nan 0.000 0.450 96 Q N 0.417 120.265 119.800 0.081 0.000 2.274 96 Q HA 0.551 4.891 4.340 0.000 0.000 0.260 96 Q C -0.023 176.082 176.000 0.175 0.000 0.974 96 Q CA -0.092 55.789 55.803 0.129 0.000 0.876 96 Q CB 1.668 30.500 28.738 0.156 0.000 1.297 96 Q HN 0.136 nan 8.270 nan 0.000 0.446 97 R N 0.288 120.870 120.500 0.136 0.000 2.725 97 R HA 0.927 5.267 4.340 0.000 0.000 0.277 97 R C -1.198 175.164 176.300 0.103 0.000 0.987 97 R CA -0.904 55.228 56.100 0.054 0.000 0.901 97 R CB 2.324 32.607 30.300 -0.028 0.000 1.207 97 R HN 0.703 nan 8.270 nan 0.000 0.463 98 A N 2.028 124.868 122.820 0.034 0.000 2.594 98 A HA 0.371 4.691 4.320 0.000 0.000 0.296 98 A C -1.562 176.033 177.584 0.018 0.000 1.061 98 A CA -0.718 51.394 52.037 0.126 0.000 0.689 98 A CB 1.429 20.650 19.000 0.367 0.000 1.280 98 A HN 0.677 nan 8.150 nan 0.000 0.406 99 L N 1.637 122.878 121.223 0.030 0.000 2.426 99 L HA 0.681 5.021 4.340 0.000 0.000 0.271 99 L C -0.976 175.905 176.870 0.017 0.000 1.169 99 L CA -0.222 54.614 54.840 -0.008 0.000 0.836 99 L CB 1.006 43.062 42.059 -0.005 0.000 1.112 99 L HN 0.562 nan 8.230 nan 0.000 0.465 100 V N 4.797 124.680 119.914 -0.051 0.000 2.851 100 V HA 0.389 4.509 4.120 0.000 0.000 0.307 100 V C -2.354 173.618 176.094 -0.203 0.000 1.129 100 V CA -1.271 60.954 62.300 -0.125 0.000 0.932 100 V CB 2.423 34.155 31.823 -0.152 0.000 1.024 100 V HN 0.706 nan 8.190 nan 0.000 0.426 101 P HA 0.473 nan 4.420 nan 0.000 0.276 101 P C -1.016 176.133 177.300 -0.252 0.000 1.235 101 P CA -0.378 62.609 63.100 -0.188 0.000 0.772 101 P CB 0.527 32.160 31.700 -0.111 0.000 0.871 102 R N 1.602 122.015 120.500 -0.145 0.000 2.771 102 R HA 0.666 5.006 4.340 0.000 0.000 0.274 102 R C -0.507 175.761 176.300 -0.054 0.000 0.987 102 R CA -1.179 54.857 56.100 -0.108 0.000 0.908 102 R CB 1.895 32.141 30.300 -0.090 0.000 1.213 102 R HN 0.498 nan 8.270 nan 0.000 0.468 103 A N 1.025 123.828 122.820 -0.029 0.000 2.561 103 A HA -0.034 4.286 4.320 0.000 0.000 0.234 103 A C 1.185 178.759 177.584 -0.016 0.000 1.055 103 A CA 0.318 52.347 52.037 -0.014 0.000 0.756 103 A CB 0.160 19.159 19.000 -0.002 0.000 0.986 103 A HN 0.874 nan 8.150 nan 0.000 0.505 104 E N 1.041 121.233 120.200 -0.012 0.000 2.170 104 E HA -0.027 4.323 4.350 0.000 0.000 0.191 104 E C -0.030 176.567 176.600 -0.005 0.000 0.981 104 E CA 0.859 57.252 56.400 -0.012 0.000 0.830 104 E CB 0.045 29.738 29.700 -0.010 0.000 0.775 104 E HN 0.666 nan 8.360 nan 0.000 0.470 105 K N 0.530 120.930 120.400 -0.002 0.000 2.422 105 K HA 0.367 4.687 4.320 0.000 0.000 0.251 105 K C -1.014 175.589 176.600 0.005 0.000 0.933 105 K CA -0.731 55.557 56.287 0.003 0.000 0.798 105 K CB 2.807 35.309 32.500 0.004 0.000 1.238 105 K HN -0.051 nan 8.250 nan 0.000 0.428 106 V N -1.518 118.401 119.914 0.008 0.000 3.040 106 V HA 0.641 4.761 4.120 0.000 0.000 0.312 106 V C -1.057 175.041 176.094 0.007 0.000 1.115 106 V CA -0.979 61.325 62.300 0.007 0.000 0.998 106 V CB 2.034 33.863 31.823 0.010 0.000 1.042 106 V HN 0.745 nan 8.190 nan 0.000 0.433 107 K N 2.109 122.509 120.400 -0.001 0.000 2.378 107 K HA 0.816 5.136 4.320 0.000 0.000 0.252 107 K C -1.450 175.135 176.600 -0.025 0.000 0.931 107 K CA -0.710 55.572 56.287 -0.007 0.000 0.794 107 K CB 2.065 34.561 32.500 -0.006 0.000 1.181 107 K HN 0.959 nan 8.250 nan 0.000 0.425 108 I N -0.096 120.445 120.570 -0.048 0.000 3.074 108 I HA 0.618 4.788 4.170 0.000 0.000 0.310 108 I C -1.237 174.782 176.117 -0.163 0.000 1.153 108 I CA -0.955 60.292 61.300 -0.088 0.000 0.993 108 I CB 1.998 39.947 38.000 -0.085 0.000 1.237 108 I HN 0.638 nan 8.210 nan 0.000 0.443 109 R N 3.389 123.775 120.500 -0.190 0.000 2.740 109 R HA 1.011 5.351 4.340 0.000 0.000 0.282 109 R C -1.422 174.681 176.300 -0.328 0.000 0.969 109 R CA -0.588 55.337 56.100 -0.292 0.000 0.918 109 R CB 2.049 32.244 30.300 -0.175 0.000 1.175 109 R HN 1.193 nan 8.270 nan 0.000 0.464 110 A N 3.052 125.558 122.820 -0.524 0.000 2.610 110 A HA 0.462 4.782 4.320 0.000 0.000 0.291 110 A C -1.384 176.099 177.584 -0.168 0.000 1.086 110 A CA -1.034 50.805 52.037 -0.330 0.000 0.677 110 A CB 1.409 20.242 19.000 -0.278 0.000 1.278 110 A HN 0.626 nan 8.150 nan 0.000 0.414 111 L N 2.074 123.322 121.223 0.042 0.000 2.349 111 L HA 0.335 4.675 4.340 0.000 0.000 0.275 111 L C 0.280 177.338 176.870 0.312 0.000 1.115 111 L CA -0.769 54.170 54.840 0.165 0.000 0.820 111 L CB 0.816 42.932 42.059 0.095 0.000 1.135 111 L HN 0.956 nan 8.230 nan 0.000 0.445 112 D N 2.474 123.075 120.400 0.336 0.000 2.478 112 D HA 0.036 4.676 4.640 0.000 0.000 0.274 112 D C 0.959 177.332 176.300 0.122 0.000 1.234 112 D CA -0.534 53.595 54.000 0.215 0.000 1.069 112 D CB 0.492 41.297 40.800 0.008 0.000 1.113 112 D HN 0.335 nan 8.370 nan 0.000 0.571 113 R N -0.878 119.670 120.500 0.080 0.000 2.200 113 R HA -0.111 4.229 4.340 0.000 0.000 0.234 113 R C 0.413 176.748 176.300 0.058 0.000 1.127 113 R CA 1.194 57.341 56.100 0.079 0.000 0.989 113 R CB -0.014 30.335 30.300 0.083 0.000 0.869 113 R HN 0.439 nan 8.270 nan 0.000 0.459 114 D N -1.579 118.850 120.400 0.049 0.000 2.369 114 D HA 0.092 4.732 4.640 0.000 0.000 0.211 114 D C 0.646 176.974 176.300 0.048 0.000 1.077 114 D CA 0.838 54.862 54.000 0.040 0.000 0.842 114 D CB 1.006 41.822 40.800 0.026 0.000 0.947 114 D HN 0.470 nan 8.370 nan 0.000 0.509 115 G N 1.913 110.752 108.800 0.065 0.000 2.132 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.234 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.234 115 G C 0.124 175.069 174.900 0.074 0.000 0.989 115 G CA -0.187 44.953 45.100 0.066 0.000 0.676 115 G HN 0.230 nan 8.290 nan 0.000 0.522 116 K N 1.143 121.598 120.400 0.093 0.000 2.240 116 K HA 0.477 4.797 4.320 0.000 0.000 0.271 116 K C -2.578 174.124 176.600 0.170 0.000 1.018 116 K CA -2.039 54.308 56.287 0.100 0.000 0.874 116 K CB 1.800 34.346 32.500 0.075 0.000 1.098 116 K HN 0.006 nan 8.250 nan 0.000 0.458 117 P HA -0.022 nan 4.420 nan 0.000 0.268 117 P C -1.110 176.326 177.300 0.227 0.000 1.205 117 P CA 0.004 63.183 63.100 0.132 0.000 0.771 117 P CB 0.262 31.993 31.700 0.053 0.000 0.858 118 F N -0.656 119.305 119.950 0.018 0.000 2.613 118 F HA 0.612 5.139 4.527 -0.000 0.000 0.310 118 F C -0.883 174.928 175.800 0.017 0.000 1.085 118 F CA -1.214 56.797 58.000 0.018 0.000 0.945 118 F CB 1.582 40.594 39.000 0.021 0.000 1.298 118 F HN 0.151 nan 8.300 nan 0.000 0.455 119 E N 2.496 122.698 120.200 0.004 0.000 2.195 119 E HA 0.645 4.995 4.350 0.000 0.000 0.271 119 E C -1.836 174.792 176.600 0.047 0.000 0.923 119 E CA -1.125 55.225 56.400 -0.084 0.000 0.790 119 E CB 2.895 32.579 29.700 -0.027 0.000 1.155 119 E HN 0.674 nan 8.360 nan 0.000 0.402 120 L N 1.699 122.919 121.223 -0.005 0.000 2.436 120 L HA 0.334 4.674 4.340 0.000 0.000 0.268 120 L C -1.332 175.567 176.870 0.049 0.000 0.974 120 L CA -0.251 54.647 54.840 0.097 0.000 0.826 120 L CB 2.001 44.183 42.059 0.205 0.000 1.291 120 L HN 0.456 nan 8.230 nan 0.000 0.406 121 E N 3.906 124.141 120.200 0.058 0.000 2.129 121 E HA 0.721 5.071 4.350 0.000 0.000 0.268 121 E C -1.032 175.593 176.600 0.042 0.000 0.900 121 E CA -0.677 55.746 56.400 0.038 0.000 0.755 121 E CB 1.723 31.441 29.700 0.031 0.000 1.117 121 E HN 0.727 nan 8.360 nan 0.000 0.410 122 A N 3.673 126.513 122.820 0.034 0.000 2.354 122 A HA 0.651 4.971 4.320 0.000 0.000 0.321 122 A C -0.846 176.751 177.584 0.021 0.000 1.125 122 A CA -0.657 51.400 52.037 0.033 0.000 0.799 122 A CB 1.208 20.232 19.000 0.039 0.000 1.293 122 A HN 0.712 nan 8.150 nan 0.000 0.452 123 D N -0.550 119.860 120.400 0.017 0.000 2.664 123 D HA 0.569 5.209 4.640 0.000 0.000 0.292 123 D C 0.589 176.892 176.300 0.004 0.000 1.214 123 D CA 0.362 54.367 54.000 0.009 0.000 0.932 123 D CB 0.643 41.448 40.800 0.007 0.000 1.420 123 D HN 1.748 nan 8.370 nan 0.000 0.471 124 G N 0.004 108.802 108.800 -0.002 0.000 2.627 124 G HA2 -0.340 3.620 3.960 0.000 0.000 0.312 124 G HA3 -0.340 3.620 3.960 0.000 0.000 0.312 124 G C 0.859 175.752 174.900 -0.012 0.000 1.299 124 G CA 0.901 45.996 45.100 -0.008 0.000 0.989 124 G HN 0.805 nan 8.290 nan 0.000 0.547 125 L N -0.190 121.025 121.223 -0.013 0.000 2.201 125 L HA 0.176 4.516 4.340 0.000 0.000 0.212 125 L C 2.590 179.451 176.870 -0.014 0.000 1.105 125 L CA 2.740 57.567 54.840 -0.022 0.000 0.775 125 L CB -0.527 41.518 42.059 -0.023 0.000 0.913 125 L HN 0.664 nan 8.230 nan 0.000 0.440 126 L N -0.716 120.509 121.223 0.003 0.000 2.131 126 L HA 0.086 4.426 4.340 0.000 0.000 0.206 126 L C 2.442 179.324 176.870 0.021 0.000 1.087 126 L CA 1.783 56.634 54.840 0.017 0.000 0.767 126 L CB -0.909 41.169 42.059 0.032 0.000 0.917 126 L HN 0.190 nan 8.230 nan 0.000 0.441 127 A N 0.054 122.882 122.820 0.015 0.000 1.877 127 A HA -0.185 4.136 4.320 0.000 0.000 0.216 127 A C 2.249 179.841 177.584 0.012 0.000 1.186 127 A CA 2.161 54.207 52.037 0.015 0.000 0.620 127 A CB -0.913 18.092 19.000 0.007 0.000 0.822 127 A HN 0.492 nan 8.150 nan 0.000 0.443 128 I N -0.994 119.574 120.570 -0.002 0.000 2.208 128 I HA -0.319 3.851 4.170 0.000 0.000 0.245 128 I C 2.682 178.809 176.117 0.017 0.000 1.097 128 I CA 1.239 62.535 61.300 -0.008 0.000 1.363 128 I CB -0.488 37.489 38.000 -0.039 0.000 1.051 128 I HN 0.526 nan 8.210 nan 0.000 0.413 129 C N 1.125 120.425 119.300 0.000 0.000 2.436 129 C HA -0.170 4.290 4.460 0.000 0.000 0.277 129 C C 2.787 177.822 174.990 0.075 0.000 1.241 129 C CA 0.897 59.919 59.018 0.006 0.000 1.721 129 C CB -0.841 26.891 27.740 -0.013 0.000 2.043 129 C HN 0.400 nan 8.230 nan 0.000 0.472 130 I N 0.348 120.955 120.570 0.062 0.000 2.151 130 I HA -0.328 3.842 4.170 0.000 0.000 0.243 130 I C 2.703 178.871 176.117 0.084 0.000 1.080 130 I CA 2.015 63.356 61.300 0.069 0.000 1.339 130 I CB -0.568 37.463 38.000 0.051 0.000 1.039 130 I HN 0.521 nan 8.210 nan 0.000 0.409 131 Q N -0.770 119.077 119.800 0.079 0.000 2.079 131 Q HA -0.258 4.082 4.340 0.000 0.000 0.200 131 Q C 2.136 178.204 176.000 0.113 0.000 0.974 131 Q CA 1.781 57.631 55.803 0.078 0.000 0.840 131 Q CB -0.327 28.443 28.738 0.053 0.000 0.898 131 Q HN 0.605 nan 8.270 nan 0.000 0.430 132 H N 0.682 119.767 119.070 0.026 0.000 2.319 132 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 132 H C 1.783 177.146 175.328 0.059 0.000 1.092 132 H CA 1.631 57.697 56.048 0.030 0.000 1.302 132 H CB 0.368 30.141 29.762 0.019 0.000 1.373 132 H HN 0.109 nan 8.280 nan 0.000 0.497 133 E N 0.324 120.720 120.200 0.327 0.000 2.106 133 E HA -0.142 4.208 4.350 0.000 0.000 0.192 133 E C 2.363 179.068 176.600 0.176 0.000 0.984 133 E CA 1.016 57.600 56.400 0.306 0.000 0.806 133 E CB -0.209 29.611 29.700 0.199 0.000 0.750 133 E HN 0.655 nan 8.360 nan 0.000 0.458 134 M N 0.695 120.360 119.600 0.108 0.000 2.229 134 M HA -0.143 4.337 4.480 0.000 0.000 0.264 134 M C 1.536 177.864 176.300 0.048 0.000 1.063 134 M CA 1.057 56.398 55.300 0.068 0.000 1.114 134 M CB -0.188 32.441 32.600 0.049 0.000 1.387 134 M HN -0.091 nan 8.290 nan 0.000 0.420 135 D N -0.213 120.197 120.400 0.017 0.000 2.116 135 D HA -0.195 4.445 4.640 0.000 0.000 0.193 135 D C 1.915 178.185 176.300 -0.050 0.000 0.998 135 D CA 1.288 55.263 54.000 -0.042 0.000 0.836 135 D CB -0.523 40.221 40.800 -0.093 0.000 0.951 135 D HN 0.365 nan 8.370 nan 0.000 0.449 136 H N 0.155 119.209 119.070 -0.026 0.000 2.390 136 H HA -0.075 4.481 4.556 0.000 0.000 0.298 136 H C 2.301 177.633 175.328 0.006 0.000 1.106 136 H CA 0.751 56.789 56.048 -0.016 0.000 1.297 136 H CB -0.343 29.419 29.762 -0.002 0.000 1.375 136 H HN 0.218 nan 8.280 nan 0.000 0.509 137 L N 0.841 122.147 121.223 0.139 0.000 2.275 137 L HA -0.081 4.259 4.340 0.000 0.000 0.215 137 L C 1.870 178.779 176.870 0.064 0.000 1.119 137 L CA 0.669 55.561 54.840 0.087 0.000 0.790 137 L CB -0.072 42.023 42.059 0.061 0.000 0.919 137 L HN 0.124 nan 8.230 nan 0.000 0.443 138 V N -3.731 116.209 119.914 0.044 0.000 3.342 138 V HA 0.481 4.601 4.120 0.000 0.000 0.322 138 V C 1.167 177.268 176.094 0.011 0.000 1.370 138 V CA 0.138 62.451 62.300 0.020 0.000 1.170 138 V CB -0.424 31.400 31.823 0.002 0.000 1.101 138 V HN 0.426 nan 8.190 nan 0.000 0.442 139 G N 0.675 109.498 108.800 0.038 0.000 2.198 139 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 139 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 139 G C 0.027 174.915 174.900 -0.020 0.000 1.042 139 G CA 0.692 45.813 45.100 0.035 0.000 0.791 139 G HN 0.783 nan 8.290 nan 0.000 0.502 140 K N -0.109 120.254 120.400 -0.063 0.000 2.244 140 K HA 0.735 5.055 4.320 0.000 0.000 0.260 140 K C 0.320 176.783 176.600 -0.229 0.000 0.951 140 K CA -0.938 55.265 56.287 -0.139 0.000 0.826 140 K CB 0.747 33.160 32.500 -0.145 0.000 1.108 140 K HN 0.185 nan 8.250 nan 0.000 0.433 141 L N 4.835 125.926 121.223 -0.220 0.000 2.334 141 L HA 0.382 4.722 4.340 0.000 0.000 0.272 141 L C 1.165 177.936 176.870 -0.166 0.000 1.020 141 L CA -0.903 53.781 54.840 -0.260 0.000 0.812 141 L CB 0.921 42.857 42.059 -0.205 0.000 1.264 141 L HN 0.770 nan 8.230 nan 0.000 0.439 142 F N 0.868 120.749 119.950 -0.115 0.000 2.333 142 F HA -0.179 4.348 4.527 0.000 0.000 0.300 142 F C 2.042 177.948 175.800 0.176 0.000 1.083 142 F CA 1.015 59.083 58.000 0.114 0.000 1.395 142 F CB -0.528 38.517 39.000 0.074 0.000 1.056 142 F HN 0.522 nan 8.300 nan 0.000 0.529 143 M N -0.376 118.824 119.600 -0.667 0.000 2.476 143 M HA -0.004 4.476 4.480 0.000 0.000 0.262 143 M C 0.732 176.923 176.300 -0.182 0.000 1.079 143 M CA 1.540 56.553 55.300 -0.478 0.000 1.104 143 M CB -0.769 31.499 32.600 -0.555 0.000 1.409 143 M HN -0.079 nan 8.290 nan 0.000 0.467 144 D N 0.727 121.014 120.400 -0.189 0.000 2.263 144 D HA -0.114 4.526 4.640 0.000 0.000 0.208 144 D C 1.330 177.505 176.300 -0.208 0.000 0.971 144 D CA 1.344 55.210 54.000 -0.222 0.000 0.867 144 D CB -0.484 40.123 40.800 -0.322 0.000 0.929 144 D HN 0.592 nan 8.370 nan 0.000 0.492 145 Y N 0.151 120.427 120.300 -0.040 0.000 2.546 145 Y HA 0.135 4.686 4.550 0.001 0.000 0.287 145 Y C 1.110 177.012 175.900 0.004 0.000 1.158 145 Y CA 0.024 58.123 58.100 -0.002 0.000 1.307 145 Y CB 0.161 38.643 38.460 0.037 0.000 1.036 145 Y HN -0.140 nan 8.280 nan 0.000 0.532 146 L N -0.619 120.673 121.223 0.115 0.000 2.358 146 L HA 0.352 4.692 4.340 0.000 0.000 0.268 146 L C 0.716 177.604 176.870 0.029 0.000 1.032 146 L CA -1.203 53.683 54.840 0.077 0.000 0.805 146 L CB 1.126 43.223 42.059 0.064 0.000 1.253 146 L HN -0.058 nan 8.230 nan 0.000 0.452 147 S N 0.439 116.156 115.700 0.028 0.000 2.569 147 S HA 0.095 4.565 4.470 0.000 0.000 0.274 147 S C -1.876 172.723 174.600 -0.002 0.000 1.353 147 S CA -0.751 57.456 58.200 0.012 0.000 1.023 147 S CB 0.565 63.774 63.200 0.015 0.000 0.876 147 S HN 0.441 nan 8.310 nan 0.000 0.540 148 P HA -0.093 nan 4.420 nan 0.000 0.217 148 P C 1.588 178.881 177.300 -0.011 0.000 1.148 148 P CA 0.534 63.625 63.100 -0.015 0.000 0.828 148 P CB -0.033 31.659 31.700 -0.013 0.000 0.783 149 L N -0.171 121.049 121.223 -0.004 0.000 2.005 149 L HA -0.125 4.215 4.340 0.000 0.000 0.207 149 L C 2.096 178.966 176.870 0.001 0.000 1.072 149 L CA 2.104 56.944 54.840 -0.001 0.000 0.744 149 L CB -1.182 40.880 42.059 0.004 0.000 0.895 149 L HN -0.278 nan 8.230 nan 0.000 0.433 150 K N -0.455 119.948 120.400 0.006 0.000 2.074 150 K HA -0.211 4.109 4.320 0.000 0.000 0.209 150 K C 2.137 178.732 176.600 -0.007 0.000 1.048 150 K CA 2.005 58.298 56.287 0.010 0.000 0.926 150 K CB -0.271 32.244 32.500 0.025 0.000 0.713 150 K HN 0.515 nan 8.250 nan 0.000 0.444 151 Q N -0.303 119.483 119.800 -0.024 0.000 2.124 151 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 151 Q C 2.199 178.177 176.000 -0.038 0.000 0.977 151 Q CA 1.477 57.250 55.803 -0.050 0.000 0.850 151 Q CB -0.102 28.601 28.738 -0.059 0.000 0.901 151 Q HN 0.252 nan 8.270 nan 0.000 0.429 152 Q N 1.039 120.826 119.800 -0.023 0.000 2.079 152 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 152 Q C 1.807 177.802 176.000 -0.009 0.000 0.974 152 Q CA 1.436 57.229 55.803 -0.016 0.000 0.840 152 Q CB 0.092 28.823 28.738 -0.011 0.000 0.898 152 Q HN 0.198 nan 8.270 nan 0.000 0.430 153 R N -0.476 120.021 120.500 -0.004 0.000 2.081 153 R HA -0.059 4.281 4.340 0.000 0.000 0.235 153 R C 2.312 178.615 176.300 0.005 0.000 1.131 153 R CA 1.596 57.698 56.100 0.004 0.000 0.960 153 R CB -0.379 29.928 30.300 0.011 0.000 0.856 153 R HN 0.322 nan 8.270 nan 0.000 0.436 154 I N 0.023 120.591 120.570 -0.003 0.000 2.226 154 I HA -0.294 3.876 4.170 0.000 0.000 0.245 154 I C 2.566 178.676 176.117 -0.011 0.000 1.100 154 I CA 1.289 62.585 61.300 -0.006 0.000 1.374 154 I CB -0.154 37.824 38.000 -0.036 0.000 1.057 154 I HN 0.107 nan 8.210 nan 0.000 0.413 155 R N 0.265 120.753 120.500 -0.020 0.000 2.092 155 R HA -0.213 4.127 4.340 0.000 0.000 0.231 155 R C 2.342 178.642 176.300 0.000 0.000 1.119 155 R CA 1.387 57.479 56.100 -0.014 0.000 0.970 155 R CB -0.153 30.135 30.300 -0.019 0.000 0.864 155 R HN 0.396 nan 8.270 nan 0.000 0.440 156 Q N 0.397 120.198 119.800 0.002 0.000 2.083 156 Q HA -0.163 4.177 4.340 0.000 0.000 0.198 156 Q C 1.558 177.565 176.000 0.013 0.000 0.969 156 Q CA 1.450 57.258 55.803 0.007 0.000 0.838 156 Q CB 0.167 28.909 28.738 0.006 0.000 0.900 156 Q HN 0.196 nan 8.270 nan 0.000 0.436 157 K N -0.395 120.014 120.400 0.014 0.000 2.097 157 K HA -0.097 4.223 4.320 0.000 0.000 0.206 157 K C 2.018 178.632 176.600 0.023 0.000 1.049 157 K CA 1.340 57.638 56.287 0.019 0.000 0.933 157 K CB 0.105 32.619 32.500 0.022 0.000 0.717 157 K HN 0.101 nan 8.250 nan 0.000 0.442 158 V N 1.237 121.163 119.914 0.021 0.000 2.453 158 V HA -0.204 3.916 4.120 0.000 0.000 0.247 158 V C 2.211 178.331 176.094 0.044 0.000 1.048 158 V CA 1.678 63.994 62.300 0.027 0.000 1.049 158 V CB -0.310 31.521 31.823 0.015 0.000 0.672 158 V HN 0.375 nan 8.190 nan 0.000 0.457 159 E N 0.483 120.703 120.200 0.034 0.000 2.077 159 E HA -0.282 4.068 4.350 0.000 0.000 0.193 159 E C 2.306 178.925 176.600 0.033 0.000 0.989 159 E CA 1.538 57.959 56.400 0.034 0.000 0.800 159 E CB -0.113 29.600 29.700 0.023 0.000 0.746 159 E HN 0.535 nan 8.360 nan 0.000 0.452 160 K N 0.253 120.670 120.400 0.028 0.000 2.032 160 K HA -0.171 4.149 4.320 0.000 0.000 0.209 160 K C 2.174 178.793 176.600 0.031 0.000 1.048 160 K CA 1.418 57.720 56.287 0.026 0.000 0.927 160 K CB -0.091 32.423 32.500 0.022 0.000 0.712 160 K HN 0.199 nan 8.250 nan 0.000 0.441 161 L N 0.608 121.854 121.223 0.039 0.000 2.072 161 L HA -0.149 4.191 4.340 0.000 0.000 0.205 161 L C 2.009 178.915 176.870 0.060 0.000 1.079 161 L CA 0.950 55.818 54.840 0.047 0.000 0.752 161 L CB -0.331 41.758 42.059 0.050 0.000 0.906 161 L HN 0.211 nan 8.230 nan 0.000 0.436 162 D N -0.208 120.237 120.400 0.074 0.000 2.350 162 D HA -0.146 4.494 4.640 0.000 0.000 0.216 162 D C 2.160 178.485 176.300 0.041 0.000 0.968 162 D CA 0.736 54.780 54.000 0.075 0.000 0.894 162 D CB 0.238 41.095 40.800 0.095 0.000 0.909 162 D HN 0.109 nan 8.370 nan 0.000 0.520 163 R N -0.111 120.410 120.500 0.035 0.000 2.140 163 R HA 0.151 4.491 4.340 0.000 0.000 0.213 163 R C 1.175 177.488 176.300 0.021 0.000 1.059 163 R CA 0.133 56.248 56.100 0.023 0.000 1.000 163 R CB -0.073 30.239 30.300 0.020 0.000 0.910 163 R HN 0.054 nan 8.270 nan 0.000 0.455 164 L N 0.000 121.238 121.223 0.026 0.000 2.949 164 L HA 0.000 4.340 4.340 0.000 0.000 0.249 164 L CA 0.000 54.854 54.840 0.023 0.000 0.813 164 L CB 0.000 42.075 42.059 0.026 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502