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 3p8c_1_F DATA FIRST_RESID 0 DATA SEQUENCE AMAELQMLLE EEIPGGRRAL FDSYTNLERV ADYCENNYIQ SADKQRALEE DATA SEQUENCE TKAYTTQSLA SVAYLINTLA NNVLQMLDIQ ASQLRRMESS INHISQTVDI DATA SEQUENCE HKEKVARREI GILTTNKNTS RTHKIIAPAN LERPVRYIRK PIDYTILDDI DATA SEQUENCE GHGVKV 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.584 177.584 -0.000 0.000 1.274 0 A CA 0.000 52.037 52.037 0.000 0.000 0.836 0 A CB 0.000 19.000 19.000 0.001 0.000 0.831 1 M N 0.895 120.495 119.600 -0.000 0.000 2.229 1 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 1 M C 2.251 178.551 176.300 -0.000 0.000 1.063 1 M CA 2.226 57.526 55.300 -0.000 0.000 1.114 1 M CB -1.264 31.336 32.600 -0.000 0.000 1.387 1 M HN 1.060 nan 8.290 nan 0.000 0.420 2 A N -0.184 122.636 122.820 0.000 0.000 1.898 2 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 2 A C 2.052 179.637 177.584 0.000 0.000 1.181 2 A CA 1.371 53.408 52.037 0.000 0.000 0.620 2 A CB -0.584 18.417 19.000 0.001 0.000 0.819 2 A HN 0.512 nan 8.150 nan 0.000 0.442 3 E N -0.846 119.354 120.200 0.000 0.000 2.110 3 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 3 E C 1.895 178.494 176.600 -0.001 0.000 0.988 3 E CA 1.210 57.610 56.400 -0.000 0.000 0.804 3 E CB -0.192 29.507 29.700 -0.001 0.000 0.745 3 E HN 0.480 nan 8.360 nan 0.000 0.458 4 L N 1.231 122.453 121.223 -0.002 0.000 2.072 4 L HA -0.175 4.165 4.340 -0.000 0.000 0.205 4 L C 2.381 179.250 176.870 -0.002 0.000 1.079 4 L CA 1.657 56.496 54.840 -0.003 0.000 0.752 4 L CB -0.372 41.685 42.059 -0.003 0.000 0.906 4 L HN 0.071 nan 8.230 nan 0.000 0.436 5 Q N -1.347 118.452 119.800 -0.002 0.000 2.096 5 Q HA -0.235 4.105 4.340 -0.000 0.000 0.204 5 Q C 2.173 178.172 176.000 -0.001 0.000 0.982 5 Q CA 1.737 57.539 55.803 -0.001 0.000 0.850 5 Q CB -0.041 28.697 28.738 -0.001 0.000 0.901 5 Q HN 0.438 nan 8.270 nan 0.000 0.422 6 M N 0.143 119.743 119.600 0.000 0.000 2.086 6 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 6 M C 2.233 178.533 176.300 0.001 0.000 1.067 6 M CA 1.323 56.623 55.300 0.001 0.000 1.116 6 M CB -0.758 31.843 32.600 0.002 0.000 1.348 6 M HN 0.294 nan 8.290 nan 0.000 0.407 7 L N -0.523 120.700 121.223 -0.001 0.000 2.027 7 L HA -0.213 4.127 4.340 -0.000 0.000 0.206 7 L C 2.407 179.275 176.870 -0.003 0.000 1.074 7 L CA 0.975 55.813 54.840 -0.002 0.000 0.745 7 L CB -0.578 41.478 42.059 -0.004 0.000 0.898 7 L HN 0.260 nan 8.230 nan 0.000 0.433 8 L N -0.877 120.344 121.223 -0.003 0.000 2.072 8 L HA -0.145 4.195 4.340 -0.000 0.000 0.205 8 L C 2.296 179.163 176.870 -0.004 0.000 1.079 8 L CA 1.267 56.104 54.840 -0.004 0.000 0.752 8 L CB -0.255 41.801 42.059 -0.005 0.000 0.906 8 L HN 0.258 nan 8.230 nan 0.000 0.436 9 E N -1.008 119.191 120.200 -0.003 0.000 2.340 9 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 9 E C 1.418 178.018 176.600 -0.001 0.000 0.996 9 E CA 0.412 56.810 56.400 -0.003 0.000 0.869 9 E CB 0.509 30.207 29.700 -0.002 0.000 0.835 9 E HN 0.489 nan 8.360 nan 0.000 0.493 10 E N 0.017 120.218 120.200 0.001 0.000 2.905 10 E HA 0.049 4.399 4.350 -0.000 0.000 0.197 10 E C 1.573 178.177 176.600 0.007 0.000 1.016 10 E CA -0.049 56.353 56.400 0.005 0.000 1.307 10 E CB 0.315 30.019 29.700 0.006 0.000 1.255 10 E HN 0.005 nan 8.360 nan 0.000 0.527 11 E N 0.912 121.116 120.200 0.006 0.000 2.107 11 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 11 E C 1.997 178.601 176.600 0.007 0.000 0.982 11 E CA 0.782 57.186 56.400 0.008 0.000 0.809 11 E CB 0.184 29.887 29.700 0.004 0.000 0.756 11 E HN 0.182 nan 8.360 nan 0.000 0.459 12 I N 0.738 121.310 120.570 0.003 0.000 2.333 12 I HA -0.121 4.049 4.170 -0.000 0.000 0.246 12 I C -0.933 175.187 176.117 0.005 0.000 1.106 12 I CA 0.547 61.848 61.300 0.002 0.000 1.411 12 I CB -0.786 37.212 38.000 -0.003 0.000 1.082 12 I HN 0.035 nan 8.210 nan 0.000 0.420 13 P HA -0.112 nan 4.420 nan 0.000 0.217 13 P C 1.642 178.950 177.300 0.013 0.000 1.150 13 P CA 1.562 64.664 63.100 0.002 0.000 0.832 13 P CB -0.203 31.495 31.700 -0.003 0.000 0.787 14 G N -0.190 108.620 108.800 0.017 0.000 2.418 14 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 14 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 14 G C 1.798 176.722 174.900 0.040 0.000 1.158 14 G CA 0.912 46.029 45.100 0.028 0.000 0.771 14 G HN 0.355 nan 8.290 nan 0.000 0.545 15 G N 0.215 109.034 108.800 0.033 0.000 2.408 15 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.217 15 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.217 15 G C 1.947 176.876 174.900 0.050 0.000 1.150 15 G CA 0.675 45.798 45.100 0.037 0.000 0.776 15 G HN 0.423 nan 8.290 nan 0.000 0.542 16 R N -0.236 120.290 120.500 0.043 0.000 2.073 16 R HA 0.093 4.433 4.340 -0.000 0.000 0.229 16 R C 2.796 179.153 176.300 0.094 0.000 1.120 16 R CA 0.775 56.909 56.100 0.057 0.000 0.967 16 R CB -0.224 30.094 30.300 0.029 0.000 0.862 16 R HN 0.225 nan 8.270 nan 0.000 0.436 17 R N 0.241 120.786 120.500 0.075 0.000 2.091 17 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 17 R C 2.280 178.666 176.300 0.143 0.000 1.136 17 R CA 1.497 57.657 56.100 0.101 0.000 0.959 17 R CB -0.359 29.977 30.300 0.060 0.000 0.856 17 R HN 0.202 nan 8.270 nan 0.000 0.437 18 A N 0.660 123.546 122.820 0.110 0.000 2.019 18 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 18 A C 1.958 179.617 177.584 0.125 0.000 1.164 18 A CA 1.072 53.175 52.037 0.110 0.000 0.644 18 A CB -0.246 18.812 19.000 0.096 0.000 0.805 18 A HN 0.151 nan 8.150 nan 0.000 0.449 19 L N -2.444 118.860 121.223 0.135 0.000 2.131 19 L HA 0.138 4.478 4.340 -0.000 0.000 0.206 19 L C 2.083 179.062 176.870 0.182 0.000 1.087 19 L CA 1.394 56.314 54.840 0.133 0.000 0.767 19 L CB -0.788 41.335 42.059 0.107 0.000 0.917 19 L HN 0.460 nan 8.230 nan 0.000 0.441 20 F N 0.264 120.264 119.950 0.084 0.000 2.234 20 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 20 F C 2.090 177.996 175.800 0.177 0.000 1.087 20 F CA 1.330 59.412 58.000 0.136 0.000 1.340 20 F CB -0.032 39.022 39.000 0.090 0.000 1.031 20 F HN 0.167 nan 8.300 nan 0.000 0.500 21 D N -0.782 119.767 120.400 0.249 0.000 2.117 21 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 21 D C 2.480 178.806 176.300 0.044 0.000 0.987 21 D CA 1.462 55.541 54.000 0.131 0.000 0.829 21 D CB -0.668 40.205 40.800 0.122 0.000 0.961 21 D HN 0.242 nan 8.370 nan 0.000 0.460 22 S N -0.730 115.010 115.700 0.067 0.000 2.383 22 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 22 S C 2.014 176.623 174.600 0.015 0.000 1.030 22 S CA 0.920 59.147 58.200 0.044 0.000 1.002 22 S CB -0.406 62.837 63.200 0.071 0.000 0.829 22 S HN 0.377 nan 8.310 nan 0.000 0.467 23 Y N 2.581 122.798 120.300 -0.138 0.000 2.163 23 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 23 Y C 2.622 178.388 175.900 -0.223 0.000 1.136 23 Y CA 2.368 60.338 58.100 -0.216 0.000 1.147 23 Y CB -1.188 37.048 38.460 -0.373 0.000 0.987 23 Y HN 0.452 nan 8.280 nan 0.000 0.509 24 T N -1.695 112.536 114.554 -0.540 0.000 2.851 24 T HA -0.099 4.251 4.350 -0.000 0.000 0.262 24 T C 1.674 176.195 174.700 -0.299 0.000 1.043 24 T CA 1.263 63.037 62.100 -0.544 0.000 1.140 24 T CB -0.573 68.111 68.868 -0.306 0.000 0.872 24 T HN 0.287 nan 8.240 nan 0.000 0.446 25 N N 1.929 120.526 118.700 -0.173 0.000 2.084 25 N HA 0.073 4.813 4.740 -0.000 0.000 0.190 25 N C 1.877 177.315 175.510 -0.120 0.000 1.030 25 N CA 1.012 53.995 53.050 -0.112 0.000 0.849 25 N CB -0.624 37.832 38.487 -0.052 0.000 1.012 25 N HN 0.396 nan 8.380 nan 0.000 0.423 26 L N 0.827 121.983 121.223 -0.112 0.000 2.291 26 L HA -0.028 4.312 4.340 -0.000 0.000 0.214 26 L C 2.251 179.051 176.870 -0.117 0.000 1.120 26 L CA 0.715 55.503 54.840 -0.087 0.000 0.799 26 L CB -0.267 41.768 42.059 -0.039 0.000 0.925 26 L HN 0.244 nan 8.230 nan 0.000 0.446 27 E N 0.544 120.633 120.200 -0.184 0.000 2.106 27 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 27 E C 2.317 178.835 176.600 -0.135 0.000 0.984 27 E CA 0.871 57.161 56.400 -0.184 0.000 0.806 27 E CB 0.205 29.725 29.700 -0.299 0.000 0.750 27 E HN 0.421 nan 8.360 nan 0.000 0.458 28 R N -0.107 120.310 120.500 -0.138 0.000 2.090 28 R HA -0.051 4.289 4.340 -0.000 0.000 0.228 28 R C 2.441 178.682 176.300 -0.098 0.000 1.110 28 R CA 0.882 56.920 56.100 -0.102 0.000 0.973 28 R CB -0.152 30.087 30.300 -0.103 0.000 0.869 28 R HN 0.097 nan 8.270 nan 0.000 0.440 29 V N 1.301 121.129 119.914 -0.144 0.000 2.343 29 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 29 V C 2.486 178.497 176.094 -0.138 0.000 1.051 29 V CA 2.050 64.216 62.300 -0.224 0.000 1.036 29 V CB -0.660 31.021 31.823 -0.237 0.000 0.654 29 V HN 0.388 nan 8.190 nan 0.000 0.451 30 A N -0.329 122.438 122.820 -0.088 0.000 1.877 30 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 30 A C 2.023 179.581 177.584 -0.043 0.000 1.186 30 A CA 2.004 54.008 52.037 -0.056 0.000 0.620 30 A CB -0.665 18.305 19.000 -0.049 0.000 0.822 30 A HN 0.526 nan 8.150 nan 0.000 0.443 31 D N -1.536 118.841 120.400 -0.039 0.000 2.092 31 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 31 D C 1.712 178.007 176.300 -0.008 0.000 0.994 31 D CA 1.804 55.790 54.000 -0.024 0.000 0.828 31 D CB -0.540 40.247 40.800 -0.022 0.000 0.963 31 D HN 0.599 nan 8.370 nan 0.000 0.450 32 Y N 1.256 121.487 120.300 -0.115 0.000 2.097 32 Y HA -0.299 4.251 4.550 -0.000 0.000 0.282 32 Y C 2.514 178.367 175.900 -0.079 0.000 1.152 32 Y CA 1.521 59.554 58.100 -0.111 0.000 1.136 32 Y CB -0.622 37.729 38.460 -0.181 0.000 0.975 32 Y HN 0.018 nan 8.280 nan 0.000 0.498 33 C N 0.658 119.897 119.300 -0.102 0.000 2.413 33 C HA -0.200 4.260 4.460 -0.000 0.000 0.277 33 C C 2.702 177.626 174.990 -0.111 0.000 1.265 33 C CA 1.622 60.571 59.018 -0.116 0.000 1.752 33 C CB -1.226 26.513 27.740 -0.001 0.000 1.998 33 C HN 0.720 nan 8.230 nan 0.000 0.489 34 E N 0.909 121.057 120.200 -0.086 0.000 2.028 34 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 34 E C 1.822 178.398 176.600 -0.040 0.000 0.984 34 E CA 1.085 57.453 56.400 -0.052 0.000 0.800 34 E CB -0.098 29.575 29.700 -0.044 0.000 0.758 34 E HN 0.564 nan 8.360 nan 0.000 0.448 35 N N 1.019 119.666 118.700 -0.088 0.000 2.106 35 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 35 N C 1.634 177.062 175.510 -0.137 0.000 1.029 35 N CA 1.278 54.275 53.050 -0.089 0.000 0.848 35 N CB -0.863 37.577 38.487 -0.078 0.000 1.007 35 N HN 0.194 nan 8.380 nan 0.000 0.423 36 N N 0.198 118.714 118.700 -0.307 0.000 2.094 36 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 36 N C 1.737 177.159 175.510 -0.148 0.000 1.023 36 N CA 1.179 54.019 53.050 -0.350 0.000 0.857 36 N CB -0.333 37.693 38.487 -0.769 0.000 1.013 36 N HN 0.331 nan 8.380 nan 0.000 0.426 37 Y N 0.520 120.711 120.300 -0.183 0.000 2.145 37 Y HA -0.052 4.498 4.550 -0.000 0.000 0.286 37 Y C 1.988 177.842 175.900 -0.077 0.000 1.145 37 Y CA 1.620 59.659 58.100 -0.103 0.000 1.148 37 Y CB -0.227 38.187 38.460 -0.078 0.000 0.981 37 Y HN 0.121 nan 8.280 nan 0.000 0.507 38 I N 0.125 120.740 120.570 0.076 0.000 2.226 38 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 38 I C 2.160 178.231 176.117 -0.077 0.000 1.100 38 I CA 1.681 62.987 61.300 0.009 0.000 1.374 38 I CB -0.417 37.606 38.000 0.038 0.000 1.057 38 I HN 0.343 nan 8.210 nan 0.000 0.413 39 Q N -0.312 119.438 119.800 -0.084 0.000 2.331 39 Q HA 0.076 4.416 4.340 -0.000 0.000 0.203 39 Q C 0.608 176.550 176.000 -0.097 0.000 0.944 39 Q CA 0.286 56.041 55.803 -0.079 0.000 0.892 39 Q CB 0.288 28.987 28.738 -0.066 0.000 0.983 39 Q HN 0.331 nan 8.270 nan 0.000 0.482 40 S N -0.390 115.226 115.700 -0.140 0.000 2.554 40 S HA 0.392 4.862 4.470 -0.000 0.000 0.278 40 S C 0.576 175.077 174.600 -0.166 0.000 1.242 40 S CA -0.347 57.771 58.200 -0.136 0.000 1.051 40 S CB 1.644 64.764 63.200 -0.133 0.000 0.986 40 S HN 0.344 nan 8.310 nan 0.000 0.502 41 A N 1.630 124.380 122.820 -0.115 0.000 1.930 41 A HA 0.045 4.365 4.320 -0.000 0.000 0.215 41 A C 0.972 178.486 177.584 -0.116 0.000 1.176 41 A CA 0.680 52.653 52.037 -0.108 0.000 0.632 41 A CB -0.192 18.767 19.000 -0.068 0.000 0.819 41 A HN 0.697 nan 8.150 nan 0.000 0.445 42 D N 0.401 120.743 120.400 -0.097 0.000 2.498 42 D HA 0.128 4.768 4.640 -0.000 0.000 0.229 42 D C 0.891 177.122 176.300 -0.115 0.000 1.188 42 D CA 0.034 53.987 54.000 -0.079 0.000 1.028 42 D CB 0.332 41.107 40.800 -0.041 0.000 1.087 42 D HN 0.148 nan 8.370 nan 0.000 0.510 43 K N 2.025 122.327 120.400 -0.165 0.000 2.103 43 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 43 K C 1.665 178.260 176.600 -0.008 0.000 1.052 43 K CA 0.637 56.769 56.287 -0.258 0.000 0.945 43 K CB 0.021 32.331 32.500 -0.318 0.000 0.722 43 K HN 0.319 nan 8.250 nan 0.000 0.443 44 Q N 1.439 121.249 119.800 0.017 0.000 2.096 44 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 44 Q C 2.109 178.146 176.000 0.062 0.000 0.982 44 Q CA 1.621 57.458 55.803 0.057 0.000 0.850 44 Q CB -0.080 28.677 28.738 0.031 0.000 0.901 44 Q HN 0.186 nan 8.270 nan 0.000 0.422 45 R N -1.000 119.522 120.500 0.037 0.000 2.115 45 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 45 R C 2.007 178.351 176.300 0.073 0.000 1.111 45 R CA 1.096 57.222 56.100 0.044 0.000 0.976 45 R CB -0.292 30.025 30.300 0.027 0.000 0.870 45 R HN 0.338 nan 8.270 nan 0.000 0.445 46 A N 0.869 123.736 122.820 0.077 0.000 1.898 46 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 46 A C 1.975 179.681 177.584 0.203 0.000 1.181 46 A CA 1.127 53.239 52.037 0.125 0.000 0.620 46 A CB -0.538 18.510 19.000 0.080 0.000 0.819 46 A HN 0.366 nan 8.150 nan 0.000 0.442 47 L N -0.076 121.293 121.223 0.244 0.000 2.027 47 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 47 L C 2.206 179.136 176.870 0.101 0.000 1.074 47 L CA 2.732 57.670 54.840 0.162 0.000 0.745 47 L CB -0.679 41.471 42.059 0.151 0.000 0.898 47 L HN 0.461 nan 8.230 nan 0.000 0.433 48 E N -0.166 120.089 120.200 0.091 0.000 2.171 48 E HA -0.292 4.058 4.350 -0.000 0.000 0.197 48 E C 2.162 178.805 176.600 0.071 0.000 0.997 48 E CA 1.723 58.161 56.400 0.063 0.000 0.810 48 E CB -0.134 29.595 29.700 0.048 0.000 0.738 48 E HN 0.664 nan 8.360 nan 0.000 0.467 49 E N -1.314 118.954 120.200 0.113 0.000 2.107 49 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 49 E C 1.704 178.456 176.600 0.253 0.000 0.982 49 E CA 1.430 57.930 56.400 0.166 0.000 0.809 49 E CB 0.082 29.929 29.700 0.245 0.000 0.756 49 E HN 0.267 nan 8.360 nan 0.000 0.459 50 T N 0.927 115.606 114.554 0.208 0.000 2.674 50 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 50 T C 1.694 176.481 174.700 0.144 0.000 1.039 50 T CA 1.340 63.553 62.100 0.188 0.000 1.150 50 T CB -0.160 68.755 68.868 0.079 0.000 0.864 50 T HN 0.111 nan 8.240 nan 0.000 0.427 51 K N 1.130 121.579 120.400 0.083 0.000 2.059 51 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 51 K C 2.612 179.240 176.600 0.046 0.000 1.050 51 K CA 1.505 57.823 56.287 0.051 0.000 0.927 51 K CB -0.398 32.121 32.500 0.032 0.000 0.714 51 K HN 0.316 nan 8.250 nan 0.000 0.447 52 A N 0.302 123.139 122.820 0.028 0.000 1.902 52 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 52 A C 1.928 179.476 177.584 -0.060 0.000 1.181 52 A CA 1.388 53.396 52.037 -0.048 0.000 0.623 52 A CB -0.769 18.157 19.000 -0.123 0.000 0.818 52 A HN 0.310 nan 8.150 nan 0.000 0.443 53 Y N 0.859 121.180 120.300 0.035 0.000 2.352 53 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 53 Y C 2.877 178.790 175.900 0.022 0.000 1.136 53 Y CA 1.639 59.758 58.100 0.032 0.000 1.227 53 Y CB -0.704 37.792 38.460 0.060 0.000 0.991 53 Y HN 0.316 nan 8.280 nan 0.000 0.545 54 T N -1.343 113.308 114.554 0.162 0.000 2.701 54 T HA -0.161 4.189 4.350 -0.000 0.000 0.263 54 T C 1.981 176.719 174.700 0.064 0.000 1.040 54 T CA 1.986 64.143 62.100 0.095 0.000 1.147 54 T CB -0.651 68.255 68.868 0.062 0.000 0.865 54 T HN 0.279 nan 8.240 nan 0.000 0.426 55 T N 1.997 116.577 114.554 0.042 0.000 2.665 55 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 55 T C 2.068 176.781 174.700 0.022 0.000 1.035 55 T CA 1.576 63.690 62.100 0.023 0.000 1.151 55 T CB -0.380 68.491 68.868 0.005 0.000 0.862 55 T HN 0.422 nan 8.240 nan 0.000 0.438 56 Q N 0.381 120.191 119.800 0.017 0.000 2.096 56 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 56 Q C 2.450 178.477 176.000 0.046 0.000 0.982 56 Q CA 1.632 57.443 55.803 0.013 0.000 0.850 56 Q CB -0.129 28.602 28.738 -0.013 0.000 0.901 56 Q HN 0.435 nan 8.270 nan 0.000 0.422 57 S N 0.723 116.468 115.700 0.076 0.000 2.368 57 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 57 S C 1.775 176.410 174.600 0.058 0.000 1.029 57 S CA 1.049 59.294 58.200 0.074 0.000 0.988 57 S CB -0.325 62.924 63.200 0.081 0.000 0.838 57 S HN 0.383 nan 8.310 nan 0.000 0.462 58 L N 1.939 123.192 121.223 0.051 0.000 2.046 58 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 58 L C 2.326 179.227 176.870 0.051 0.000 1.077 58 L CA 1.907 56.774 54.840 0.045 0.000 0.747 58 L CB -0.890 41.191 42.059 0.036 0.000 0.896 58 L HN 0.252 nan 8.230 nan 0.000 0.432 59 A N -1.711 121.137 122.820 0.046 0.000 1.930 59 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 59 A C 2.512 180.144 177.584 0.079 0.000 1.175 59 A CA 1.821 53.889 52.037 0.052 0.000 0.627 59 A CB -1.046 17.967 19.000 0.022 0.000 0.815 59 A HN 0.542 nan 8.150 nan 0.000 0.443 60 S N -0.672 115.067 115.700 0.066 0.000 2.355 60 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 60 S C 1.933 176.609 174.600 0.126 0.000 1.031 60 S CA 1.597 59.848 58.200 0.085 0.000 0.993 60 S CB -0.486 62.749 63.200 0.059 0.000 0.859 60 S HN 0.277 nan 8.310 nan 0.000 0.453 61 V N 2.366 122.336 119.914 0.093 0.000 2.295 61 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 61 V C 2.935 179.079 176.094 0.084 0.000 1.049 61 V CA 1.821 64.170 62.300 0.083 0.000 1.024 61 V CB -1.439 30.421 31.823 0.061 0.000 0.648 61 V HN 0.621 nan 8.190 nan 0.000 0.447 62 A N -0.996 121.875 122.820 0.085 0.000 1.917 62 A HA -0.311 4.009 4.320 -0.000 0.000 0.219 62 A C 2.165 179.802 177.584 0.089 0.000 1.182 62 A CA 2.383 54.465 52.037 0.074 0.000 0.633 62 A CB -0.838 18.205 19.000 0.072 0.000 0.819 62 A HN 0.651 nan 8.150 nan 0.000 0.448 63 Y N 0.406 120.715 120.300 0.016 0.000 2.114 63 Y HA -0.147 4.403 4.550 -0.000 0.000 0.284 63 Y C 2.034 177.945 175.900 0.018 0.000 1.143 63 Y CA 2.007 60.116 58.100 0.015 0.000 1.135 63 Y CB -0.280 38.189 38.460 0.015 0.000 0.980 63 Y HN 0.217 nan 8.280 nan 0.000 0.499 64 L N -0.547 120.763 121.223 0.145 0.000 2.131 64 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 64 L C 2.311 179.172 176.870 -0.015 0.000 1.092 64 L CA 1.202 56.083 54.840 0.068 0.000 0.759 64 L CB -0.498 41.633 42.059 0.119 0.000 0.903 64 L HN 0.295 nan 8.230 nan 0.000 0.435 65 I N -0.108 120.457 120.570 -0.008 0.000 2.233 65 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 65 I C 2.311 178.391 176.117 -0.062 0.000 1.093 65 I CA 1.289 62.577 61.300 -0.020 0.000 1.380 65 I CB -0.258 37.743 38.000 0.001 0.000 1.067 65 I HN 0.301 nan 8.210 nan 0.000 0.413 66 N N 0.302 118.944 118.700 -0.098 0.000 2.104 66 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 66 N C 1.683 177.086 175.510 -0.178 0.000 1.024 66 N CA 2.138 55.108 53.050 -0.133 0.000 0.853 66 N CB -0.010 38.382 38.487 -0.159 0.000 1.008 66 N HN 0.190 nan 8.380 nan 0.000 0.424 67 T N 0.247 114.641 114.554 -0.267 0.000 2.737 67 T HA -0.086 4.264 4.350 -0.000 0.000 0.265 67 T C 1.670 176.300 174.700 -0.116 0.000 1.038 67 T CA 0.830 62.786 62.100 -0.241 0.000 1.144 67 T CB -0.336 68.345 68.868 -0.311 0.000 0.866 67 T HN 0.130 nan 8.240 nan 0.000 0.434 68 L N 1.269 122.443 121.223 -0.081 0.000 2.109 68 L HA 0.238 4.578 4.340 -0.000 0.000 0.207 68 L C 2.553 179.401 176.870 -0.036 0.000 1.086 68 L CA 1.381 56.197 54.840 -0.040 0.000 0.760 68 L CB -1.136 40.913 42.059 -0.017 0.000 0.910 68 L HN 0.217 nan 8.230 nan 0.000 0.437 69 A N -0.513 122.281 122.820 -0.043 0.000 1.877 69 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 69 A C 2.137 179.699 177.584 -0.036 0.000 1.186 69 A CA 1.759 53.776 52.037 -0.034 0.000 0.620 69 A CB -0.760 18.219 19.000 -0.034 0.000 0.822 69 A HN 0.553 nan 8.150 nan 0.000 0.443 70 N N 0.575 119.246 118.700 -0.049 0.000 2.137 70 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 70 N C 1.353 176.844 175.510 -0.033 0.000 1.017 70 N CA 1.513 54.538 53.050 -0.043 0.000 0.859 70 N CB -0.461 37.991 38.487 -0.058 0.000 1.002 70 N HN 0.471 nan 8.380 nan 0.000 0.428 71 N N 0.531 119.211 118.700 -0.034 0.000 2.188 71 N HA -0.066 4.674 4.740 -0.000 0.000 0.184 71 N C 1.907 177.406 175.510 -0.017 0.000 1.018 71 N CA 0.452 53.488 53.050 -0.023 0.000 0.858 71 N CB -0.484 37.991 38.487 -0.021 0.000 0.989 71 N HN 0.035 nan 8.380 nan 0.000 0.426 72 V N 1.660 121.563 119.914 -0.018 0.000 2.358 72 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 72 V C 2.372 178.458 176.094 -0.013 0.000 1.047 72 V CA 1.105 63.397 62.300 -0.014 0.000 1.035 72 V CB -0.463 31.352 31.823 -0.013 0.000 0.658 72 V HN 0.233 nan 8.190 nan 0.000 0.452 73 L N -0.440 120.774 121.223 -0.015 0.000 2.046 73 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 73 L C 2.637 179.500 176.870 -0.012 0.000 1.077 73 L CA 1.924 56.756 54.840 -0.013 0.000 0.747 73 L CB -0.579 41.471 42.059 -0.015 0.000 0.896 73 L HN 0.415 nan 8.230 nan 0.000 0.432 74 Q N 0.026 119.818 119.800 -0.013 0.000 2.124 74 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 74 Q C 2.328 178.323 176.000 -0.009 0.000 0.977 74 Q CA 1.728 57.525 55.803 -0.010 0.000 0.850 74 Q CB -0.046 28.686 28.738 -0.011 0.000 0.901 74 Q HN 0.491 nan 8.270 nan 0.000 0.429 75 M N -0.029 119.565 119.600 -0.009 0.000 2.175 75 M HA -0.161 4.319 4.480 -0.000 0.000 0.264 75 M C 1.654 177.949 176.300 -0.007 0.000 1.063 75 M CA 1.328 56.623 55.300 -0.008 0.000 1.119 75 M CB 0.066 32.661 32.600 -0.008 0.000 1.377 75 M HN 0.276 nan 8.290 nan 0.000 0.415 76 L N -0.096 121.122 121.223 -0.008 0.000 2.109 76 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 76 L C 1.907 178.773 176.870 -0.007 0.000 1.086 76 L CA 0.829 55.664 54.840 -0.008 0.000 0.760 76 L CB -0.890 41.164 42.059 -0.008 0.000 0.910 76 L HN 0.245 nan 8.230 nan 0.000 0.437 77 D N 0.469 120.865 120.400 -0.007 0.000 2.117 77 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 77 D C 2.263 178.560 176.300 -0.006 0.000 0.987 77 D CA 1.295 55.291 54.000 -0.006 0.000 0.829 77 D CB -0.054 40.742 40.800 -0.006 0.000 0.961 77 D HN 0.286 nan 8.370 nan 0.000 0.460 78 I N 0.550 121.116 120.570 -0.006 0.000 2.252 78 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 78 I C 2.387 178.501 176.117 -0.005 0.000 1.102 78 I CA 0.987 62.285 61.300 -0.005 0.000 1.385 78 I CB -0.169 37.828 38.000 -0.004 0.000 1.064 78 I HN -0.032 nan 8.210 nan 0.000 0.414 79 Q N 0.493 120.289 119.800 -0.006 0.000 2.119 79 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 79 Q C 2.464 178.460 176.000 -0.007 0.000 0.972 79 Q CA 1.537 57.337 55.803 -0.006 0.000 0.847 79 Q CB -0.215 28.519 28.738 -0.006 0.000 0.903 79 Q HN 0.580 nan 8.270 nan 0.000 0.433 80 A N 1.216 124.032 122.820 -0.007 0.000 1.858 80 A HA -0.232 4.088 4.320 -0.000 0.000 0.216 80 A C 2.265 179.844 177.584 -0.007 0.000 1.190 80 A CA 2.005 54.038 52.037 -0.007 0.000 0.617 80 A CB -0.869 18.127 19.000 -0.007 0.000 0.827 80 A HN 0.471 nan 8.150 nan 0.000 0.443 81 S N -0.634 115.062 115.700 -0.006 0.000 2.419 81 S HA -0.228 4.242 4.470 -0.000 0.000 0.233 81 S C 1.910 176.507 174.600 -0.006 0.000 1.016 81 S CA 1.424 59.621 58.200 -0.006 0.000 0.974 81 S CB -0.515 62.682 63.200 -0.004 0.000 0.786 81 S HN 0.665 nan 8.310 nan 0.000 0.492 82 Q N 0.667 120.463 119.800 -0.006 0.000 2.084 82 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 82 Q C 2.259 178.255 176.000 -0.008 0.000 0.978 82 Q CA 1.616 57.415 55.803 -0.005 0.000 0.844 82 Q CB -0.368 28.367 28.738 -0.005 0.000 0.898 82 Q HN 0.579 nan 8.270 nan 0.000 0.426 83 L N -0.192 121.026 121.223 -0.009 0.000 2.109 83 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 83 L C 2.487 179.347 176.870 -0.016 0.000 1.086 83 L CA 0.830 55.663 54.840 -0.012 0.000 0.760 83 L CB -0.320 41.732 42.059 -0.012 0.000 0.910 83 L HN 0.155 nan 8.230 nan 0.000 0.437 84 R N -0.012 120.479 120.500 -0.015 0.000 2.091 84 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 84 R C 2.467 178.754 176.300 -0.022 0.000 1.136 84 R CA 1.455 57.544 56.100 -0.018 0.000 0.959 84 R CB -0.139 30.153 30.300 -0.013 0.000 0.856 84 R HN 0.323 nan 8.270 nan 0.000 0.437 85 R N -0.402 120.090 120.500 -0.014 0.000 2.115 85 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 85 R C 2.203 178.493 176.300 -0.016 0.000 1.100 85 R CA 1.155 57.248 56.100 -0.011 0.000 0.980 85 R CB -0.133 30.167 30.300 -0.001 0.000 0.875 85 R HN 0.190 nan 8.270 nan 0.000 0.445 86 M N 0.634 120.224 119.600 -0.016 0.000 2.200 86 M HA -0.146 4.334 4.480 -0.000 0.000 0.265 86 M C 2.118 178.399 176.300 -0.032 0.000 1.066 86 M CA 1.545 56.834 55.300 -0.017 0.000 1.127 86 M CB 0.121 32.713 32.600 -0.013 0.000 1.379 86 M HN 0.046 nan 8.290 nan 0.000 0.420 87 E N -1.012 119.165 120.200 -0.039 0.000 2.051 87 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 87 E C 1.925 178.467 176.600 -0.096 0.000 0.991 87 E CA 1.608 57.976 56.400 -0.054 0.000 0.799 87 E CB -0.154 29.517 29.700 -0.047 0.000 0.748 87 E HN 0.462 nan 8.360 nan 0.000 0.449 88 S N -0.449 115.184 115.700 -0.112 0.000 2.374 88 S HA -0.169 4.301 4.470 -0.000 0.000 0.227 88 S C 2.067 176.507 174.600 -0.266 0.000 1.037 88 S CA 1.755 59.829 58.200 -0.211 0.000 1.024 88 S CB -0.272 62.853 63.200 -0.124 0.000 0.861 88 S HN 0.302 nan 8.310 nan 0.000 0.456 89 S N 0.868 116.514 115.700 -0.091 0.000 2.387 89 S HA 0.104 4.574 4.470 -0.000 0.000 0.226 89 S C 1.739 176.332 174.600 -0.011 0.000 1.026 89 S CA 1.167 59.364 58.200 -0.005 0.000 0.972 89 S CB -0.332 62.880 63.200 0.019 0.000 0.814 89 S HN 0.519 nan 8.310 nan 0.000 0.477 90 I N 1.953 122.500 120.570 -0.039 0.000 2.252 90 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 90 I C 2.405 178.502 176.117 -0.033 0.000 1.102 90 I CA 0.888 62.174 61.300 -0.024 0.000 1.385 90 I CB -0.359 37.625 38.000 -0.026 0.000 1.064 90 I HN 0.235 nan 8.210 nan 0.000 0.414 91 N N 0.752 119.397 118.700 -0.092 0.000 2.104 91 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 91 N C 1.854 177.341 175.510 -0.038 0.000 1.024 91 N CA 1.812 54.801 53.050 -0.101 0.000 0.853 91 N CB -0.233 38.145 38.487 -0.181 0.000 1.008 91 N HN 0.433 nan 8.380 nan 0.000 0.424 92 H N -0.799 118.272 119.070 0.002 0.000 2.389 92 H HA 0.050 4.606 4.556 -0.000 0.000 0.299 92 H C 1.943 177.272 175.328 0.002 0.000 1.081 92 H CA 1.147 57.197 56.048 0.002 0.000 1.345 92 H CB 0.121 29.883 29.762 0.001 0.000 1.393 92 H HN 0.225 nan 8.280 nan 0.000 0.520 93 I N -0.393 120.246 120.570 0.115 0.000 2.226 93 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 93 I C 2.643 178.788 176.117 0.046 0.000 1.100 93 I CA 0.902 62.239 61.300 0.060 0.000 1.374 93 I CB -0.231 37.789 38.000 0.034 0.000 1.057 93 I HN 0.193 nan 8.210 nan 0.000 0.413 94 S N 0.205 115.929 115.700 0.039 0.000 2.356 94 S HA -0.232 4.238 4.470 -0.000 0.000 0.223 94 S C 2.024 176.649 174.600 0.042 0.000 1.032 94 S CA 1.512 59.731 58.200 0.030 0.000 1.005 94 S CB -0.142 63.067 63.200 0.015 0.000 0.867 94 S HN 0.422 nan 8.310 nan 0.000 0.449 95 Q N -0.194 119.640 119.800 0.056 0.000 2.096 95 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 95 Q C 2.264 178.300 176.000 0.059 0.000 0.982 95 Q CA 1.988 57.828 55.803 0.061 0.000 0.850 95 Q CB -0.507 28.285 28.738 0.089 0.000 0.901 95 Q HN 0.541 nan 8.270 nan 0.000 0.422 96 T N 0.378 114.969 114.554 0.061 0.000 2.788 96 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 96 T C 2.017 176.757 174.700 0.066 0.000 1.044 96 T CA 1.212 63.343 62.100 0.052 0.000 1.139 96 T CB -0.166 68.724 68.868 0.036 0.000 0.867 96 T HN 0.052 nan 8.240 nan 0.000 0.454 97 V N 1.926 121.875 119.914 0.059 0.000 2.358 97 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 97 V C 2.375 178.528 176.094 0.100 0.000 1.047 97 V CA 1.549 63.895 62.300 0.078 0.000 1.035 97 V CB -0.564 31.288 31.823 0.048 0.000 0.658 97 V HN 0.377 nan 8.190 nan 0.000 0.452 98 D N 0.338 120.777 120.400 0.066 0.000 2.092 98 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 98 D C 2.073 178.403 176.300 0.049 0.000 0.994 98 D CA 1.541 55.570 54.000 0.049 0.000 0.828 98 D CB -0.309 40.512 40.800 0.036 0.000 0.963 98 D HN 0.377 nan 8.370 nan 0.000 0.450 99 I N 0.273 120.877 120.570 0.056 0.000 2.151 99 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 99 I C 2.392 178.543 176.117 0.057 0.000 1.080 99 I CA 1.411 62.740 61.300 0.049 0.000 1.339 99 I CB -0.246 37.785 38.000 0.051 0.000 1.039 99 I HN 0.114 nan 8.210 nan 0.000 0.409 100 H N 1.234 120.307 119.070 0.005 0.000 2.357 100 H HA -0.114 4.442 4.556 -0.000 0.000 0.301 100 H C 2.106 177.436 175.328 0.003 0.000 1.082 100 H CA 1.557 57.607 56.048 0.004 0.000 1.342 100 H CB 0.159 29.923 29.762 0.004 0.000 1.389 100 H HN -0.001 nan 8.280 nan 0.000 0.511 101 K N 0.249 120.618 120.400 -0.051 0.000 2.148 101 K HA -0.123 4.197 4.320 -0.000 0.000 0.204 101 K C 2.115 178.652 176.600 -0.105 0.000 1.050 101 K CA 1.226 57.458 56.287 -0.092 0.000 0.942 101 K CB -0.010 32.497 32.500 0.012 0.000 0.724 101 K HN 0.384 nan 8.250 nan 0.000 0.446 102 E N 1.567 121.727 120.200 -0.068 0.000 2.072 102 E HA -0.090 4.260 4.350 -0.000 0.000 0.190 102 E C 1.660 178.214 176.600 -0.076 0.000 0.982 102 E CA 1.380 57.748 56.400 -0.053 0.000 0.803 102 E CB 0.122 29.808 29.700 -0.024 0.000 0.755 102 E HN 0.147 nan 8.360 nan 0.000 0.453 103 K N -0.341 119.996 120.400 -0.105 0.000 2.057 103 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 103 K C 2.084 178.605 176.600 -0.132 0.000 1.049 103 K CA 1.399 57.623 56.287 -0.105 0.000 0.931 103 K CB -0.161 32.281 32.500 -0.097 0.000 0.714 103 K HN 0.041 nan 8.250 nan 0.000 0.440 104 V N 1.323 121.108 119.914 -0.216 0.000 2.343 104 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 104 V C 2.346 178.382 176.094 -0.095 0.000 1.051 104 V CA 2.041 64.238 62.300 -0.172 0.000 1.036 104 V CB -0.658 31.031 31.823 -0.224 0.000 0.654 104 V HN 0.363 nan 8.190 nan 0.000 0.451 105 A N -0.004 122.765 122.820 -0.085 0.000 1.902 105 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 105 A C 2.361 179.921 177.584 -0.040 0.000 1.181 105 A CA 1.418 53.424 52.037 -0.051 0.000 0.623 105 A CB -0.424 18.550 19.000 -0.042 0.000 0.818 105 A HN 0.429 nan 8.150 nan 0.000 0.443 106 R N -0.618 119.857 120.500 -0.043 0.000 2.092 106 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 106 R C 2.327 178.610 176.300 -0.029 0.000 1.119 106 R CA 1.280 57.361 56.100 -0.031 0.000 0.970 106 R CB -0.605 29.678 30.300 -0.029 0.000 0.864 106 R HN 0.630 nan 8.270 nan 0.000 0.440 107 R N 1.328 121.807 120.500 -0.036 0.000 2.081 107 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 107 R C 1.957 178.242 176.300 -0.024 0.000 1.131 107 R CA 1.615 57.697 56.100 -0.029 0.000 0.960 107 R CB -0.051 30.227 30.300 -0.035 0.000 0.856 107 R HN 0.278 nan 8.270 nan 0.000 0.436 108 E N 0.090 120.274 120.200 -0.027 0.000 2.047 108 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 108 E C 1.901 178.491 176.600 -0.016 0.000 0.987 108 E CA 1.213 57.601 56.400 -0.021 0.000 0.799 108 E CB -0.070 29.617 29.700 -0.023 0.000 0.752 108 E HN 0.293 nan 8.360 nan 0.000 0.449 109 I N 0.265 120.825 120.570 -0.017 0.000 2.546 109 I HA -0.029 4.141 4.170 -0.000 0.000 0.255 109 I C 1.962 178.072 176.117 -0.012 0.000 1.163 109 I CA 1.145 62.437 61.300 -0.013 0.000 1.457 109 I CB -0.143 37.849 38.000 -0.013 0.000 1.092 109 I HN 0.171 nan 8.210 nan 0.000 0.434 110 G N 0.928 109.720 108.800 -0.013 0.000 2.432 110 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 110 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 110 G C 1.560 176.454 174.900 -0.009 0.000 1.135 110 G CA 0.659 45.752 45.100 -0.011 0.000 0.767 110 G HN 0.355 nan 8.290 nan 0.000 0.550 111 I N 0.653 121.217 120.570 -0.009 0.000 2.335 111 I HA -0.070 4.100 4.170 -0.000 0.000 0.251 111 I C 2.289 178.403 176.117 -0.006 0.000 1.129 111 I CA 1.023 62.319 61.300 -0.007 0.000 1.402 111 I CB -0.688 37.308 38.000 -0.007 0.000 1.069 111 I HN 0.166 nan 8.210 nan 0.000 0.424 112 L N 0.384 121.603 121.223 -0.007 0.000 2.629 112 L HA 0.045 4.385 4.340 -0.000 0.000 0.230 112 L C 0.891 177.758 176.870 -0.006 0.000 1.151 112 L CA -0.045 54.791 54.840 -0.006 0.000 0.924 112 L CB -0.457 41.599 42.059 -0.006 0.000 1.137 112 L HN 0.268 nan 8.230 nan 0.000 0.457 113 T N -4.242 110.309 114.554 -0.006 0.000 2.918 113 T HA 0.599 4.949 4.350 -0.000 0.000 0.286 113 T C -0.162 174.535 174.700 -0.005 0.000 1.026 113 T CA -0.580 61.516 62.100 -0.006 0.000 1.031 113 T CB 2.700 71.564 68.868 -0.006 0.000 1.046 113 T HN -0.087 nan 8.240 nan 0.000 0.479 114 T N 0.799 115.350 114.554 -0.005 0.000 2.864 114 T HA 0.423 4.773 4.350 -0.000 0.000 0.299 114 T C -0.975 173.722 174.700 -0.004 0.000 1.166 114 T CA -0.852 61.245 62.100 -0.004 0.000 1.007 114 T CB 1.142 70.008 68.868 -0.003 0.000 1.219 114 T HN 0.663 nan 8.240 nan 0.000 0.506 115 N N 3.068 121.765 118.700 -0.004 0.000 2.454 115 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 115 N C -0.159 175.348 175.510 -0.004 0.000 1.218 115 N CA 0.098 53.146 53.050 -0.004 0.000 0.904 115 N CB 0.583 39.068 38.487 -0.004 0.000 1.065 115 N HN 0.549 nan 8.380 nan 0.000 0.462 116 K N 0.979 121.376 120.400 -0.005 0.000 2.276 116 K HA 0.245 4.565 4.320 -0.000 0.000 0.285 116 K C -0.735 175.861 176.600 -0.005 0.000 1.062 116 K CA -0.399 55.885 56.287 -0.005 0.000 0.918 116 K CB 0.372 32.869 32.500 -0.005 0.000 1.055 116 K HN 0.320 nan 8.250 nan 0.000 0.477 117 N N 2.121 120.818 118.700 -0.005 0.000 3.303 117 N HA -0.019 4.721 4.740 -0.000 0.000 0.304 117 N C -1.079 174.428 175.510 -0.006 0.000 1.302 117 N CA -0.067 52.980 53.050 -0.005 0.000 1.213 117 N CB 0.829 39.313 38.487 -0.003 0.000 1.481 117 N HN 0.567 nan 8.380 nan 0.000 0.546 118 T N 0.130 114.679 114.554 -0.007 0.000 2.797 118 T HA 0.514 4.864 4.350 -0.000 0.000 0.279 118 T C -0.361 174.332 174.700 -0.012 0.000 0.991 118 T CA -0.576 61.519 62.100 -0.009 0.000 0.979 118 T CB 0.600 69.463 68.868 -0.009 0.000 0.943 118 T HN 0.295 nan 8.240 nan 0.000 0.444 119 S N 4.000 119.691 115.700 -0.014 0.000 2.661 119 S HA 0.828 5.298 4.470 -0.000 0.000 0.285 119 S C -0.886 173.697 174.600 -0.027 0.000 1.138 119 S CA -1.188 57.001 58.200 -0.018 0.000 0.855 119 S CB 1.984 65.176 63.200 -0.014 0.000 1.136 119 S HN 0.719 nan 8.310 nan 0.000 0.484 120 R N 0.095 120.572 120.500 -0.039 0.000 2.589 120 R HA 0.824 5.164 4.340 -0.000 0.000 0.293 120 R C -0.400 175.849 176.300 -0.084 0.000 0.963 120 R CA 0.030 56.093 56.100 -0.062 0.000 0.905 120 R CB 1.731 31.988 30.300 -0.072 0.000 1.144 120 R HN 0.954 nan 8.270 nan 0.000 0.459 121 T N 0.715 115.206 114.554 -0.107 0.000 2.681 121 T HA 0.406 4.756 4.350 -0.000 0.000 0.296 121 T C -1.228 173.354 174.700 -0.198 0.000 1.157 121 T CA -0.677 61.346 62.100 -0.129 0.000 1.025 121 T CB 0.490 69.347 68.868 -0.018 0.000 1.441 121 T HN 0.560 nan 8.240 nan 0.000 0.504 122 H N 1.318 120.388 119.070 -0.000 0.000 2.505 122 H HA 0.358 4.914 4.556 -0.000 0.000 0.351 122 H C 0.833 176.161 175.328 -0.000 0.000 1.151 122 H CA -0.310 55.738 56.048 0.000 0.000 1.339 122 H CB 1.481 31.243 29.762 0.000 0.000 1.483 122 H HN 0.544 nan 8.280 nan 0.000 0.558 123 K N 1.014 121.488 120.400 0.122 0.000 2.009 123 K HA -0.023 4.297 4.320 -0.000 0.000 0.210 123 K C 0.299 176.937 176.600 0.063 0.000 1.049 123 K CA 1.304 57.631 56.287 0.068 0.000 0.929 123 K CB 0.158 32.689 32.500 0.051 0.000 0.714 123 K HN 0.404 nan 8.250 nan 0.000 0.440 124 I N 0.756 121.368 120.570 0.069 0.000 2.466 124 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 124 I C -0.910 175.220 176.117 0.022 0.000 1.026 124 I CA -0.606 60.716 61.300 0.037 0.000 1.078 124 I CB 2.172 40.181 38.000 0.016 0.000 1.249 124 I HN -0.068 nan 8.210 nan 0.000 0.429 125 I N 5.516 126.096 120.570 0.016 0.000 2.354 125 I HA 0.485 4.655 4.170 -0.000 0.000 0.286 125 I C 0.544 176.650 176.117 -0.018 0.000 1.007 125 I CA -0.447 60.845 61.300 -0.013 0.000 1.167 125 I CB 1.575 39.584 38.000 0.014 0.000 1.320 125 I HN 0.647 nan 8.210 nan 0.000 0.458 126 A N 8.676 131.475 122.820 -0.034 0.000 2.445 126 A HA 0.539 4.859 4.320 -0.000 0.000 0.242 126 A C -2.019 175.553 177.584 -0.021 0.000 1.075 126 A CA -0.884 51.138 52.037 -0.025 0.000 0.777 126 A CB -0.427 18.555 19.000 -0.030 0.000 1.013 126 A HN 0.524 nan 8.150 nan 0.000 0.493 127 P HA 0.248 nan 4.420 nan 0.000 0.272 127 P C 0.841 178.134 177.300 -0.012 0.000 1.223 127 P CA 0.365 63.459 63.100 -0.009 0.000 0.784 127 P CB 0.862 32.559 31.700 -0.006 0.000 0.923 128 A N 2.812 125.626 122.820 -0.009 0.000 1.917 128 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 128 A C 0.917 178.496 177.584 -0.009 0.000 1.182 128 A CA 1.440 53.471 52.037 -0.010 0.000 0.633 128 A CB -0.667 18.329 19.000 -0.006 0.000 0.819 128 A HN 0.648 nan 8.150 nan 0.000 0.448 129 N N -0.054 118.642 118.700 -0.006 0.000 2.443 129 N HA 0.470 5.210 4.740 -0.000 0.000 0.269 129 N C -1.139 174.368 175.510 -0.005 0.000 0.985 129 N CA -0.239 52.808 53.050 -0.005 0.000 0.921 129 N CB 1.435 39.919 38.487 -0.003 0.000 1.195 129 N HN 0.246 nan 8.380 nan 0.000 0.492 130 L N 0.805 122.025 121.223 -0.006 0.000 2.456 130 L HA 0.119 4.459 4.340 -0.000 0.000 0.272 130 L C 1.325 178.193 176.870 -0.002 0.000 1.189 130 L CA -0.062 54.775 54.840 -0.005 0.000 0.846 130 L CB 0.565 42.621 42.059 -0.006 0.000 1.111 130 L HN 0.388 nan 8.230 nan 0.000 0.475 131 E N 3.691 123.890 120.200 -0.001 0.000 2.415 131 E HA -0.017 4.333 4.350 -0.000 0.000 0.260 131 E C -0.103 176.498 176.600 0.002 0.000 1.016 131 E CA -0.337 56.064 56.400 0.001 0.000 0.924 131 E CB 0.535 30.236 29.700 0.002 0.000 0.961 131 E HN 0.338 nan 8.360 nan 0.000 0.459 132 R N 5.009 125.510 120.500 0.003 0.000 2.449 132 R HA 0.123 4.463 4.340 -0.000 0.000 0.296 132 R C -2.081 174.223 176.300 0.007 0.000 1.047 132 R CA -1.325 54.777 56.100 0.004 0.000 1.018 132 R CB 0.390 30.692 30.300 0.003 0.000 0.962 132 R HN 0.358 nan 8.270 nan 0.000 0.428 133 P HA -0.009 nan 4.420 nan 0.000 0.271 133 P C -1.078 176.231 177.300 0.016 0.000 1.233 133 P CA -0.258 62.849 63.100 0.011 0.000 0.764 133 P CB 1.102 32.808 31.700 0.010 0.000 0.825 134 V N 4.775 124.703 119.914 0.023 0.000 2.439 134 V HA 0.335 4.455 4.120 -0.000 0.000 0.282 134 V C 0.326 176.448 176.094 0.047 0.000 1.039 134 V CA -0.928 61.390 62.300 0.029 0.000 0.913 134 V CB 0.926 32.767 31.823 0.030 0.000 0.983 134 V HN 0.473 nan 8.190 nan 0.000 0.460 135 R N 4.988 125.514 120.500 0.042 0.000 2.490 135 R HA 0.200 4.540 4.340 -0.000 0.000 0.280 135 R C -1.048 175.307 176.300 0.091 0.000 1.077 135 R CA -0.445 55.691 56.100 0.060 0.000 1.065 135 R CB 0.545 30.863 30.300 0.031 0.000 1.003 135 R HN 0.815 nan 8.270 nan 0.000 0.470 136 Y N 6.251 126.547 120.300 -0.006 0.000 2.436 136 Y HA 0.235 4.785 4.550 -0.000 0.000 0.336 136 Y C -0.767 175.128 175.900 -0.008 0.000 1.049 136 Y CA -0.398 57.698 58.100 -0.007 0.000 1.294 136 Y CB 0.524 38.980 38.460 -0.006 0.000 1.179 136 Y HN 0.356 nan 8.280 nan 0.000 0.520 137 I N 7.528 127.761 120.570 -0.562 0.000 2.436 137 I HA 0.363 4.533 4.170 -0.000 0.000 0.289 137 I C -0.109 175.582 176.117 -0.711 0.000 1.010 137 I CA -0.930 60.068 61.300 -0.504 0.000 1.098 137 I CB 1.657 39.519 38.000 -0.231 0.000 1.266 137 I HN 0.603 nan 8.210 nan 0.000 0.434 138 R N 5.722 125.870 120.500 -0.586 0.000 2.401 138 R HA 0.308 4.648 4.340 -0.000 0.000 0.299 138 R C -0.175 176.000 176.300 -0.207 0.000 1.064 138 R CA -0.149 55.723 56.100 -0.379 0.000 1.000 138 R CB 0.754 30.941 30.300 -0.189 0.000 0.973 138 R HN 0.591 nan 8.270 nan 0.000 0.438 139 K N 2.625 122.936 120.400 -0.148 0.000 2.464 139 K HA 0.523 4.843 4.320 -0.000 0.000 0.253 139 K C -2.640 173.916 176.600 -0.073 0.000 0.933 139 K CA -1.890 54.339 56.287 -0.097 0.000 0.801 139 K CB 1.401 33.847 32.500 -0.090 0.000 1.271 139 K HN 0.194 nan 8.250 nan 0.000 0.430 140 P HA 0.158 nan 4.420 nan 0.000 0.270 140 P C -0.482 176.751 177.300 -0.112 0.000 1.223 140 P CA -0.439 62.613 63.100 -0.079 0.000 0.785 140 P CB 0.389 32.044 31.700 -0.076 0.000 0.923 141 I N 1.604 122.082 120.570 -0.154 0.000 2.662 141 I HA -0.033 4.137 4.170 -0.000 0.000 0.285 141 I C 0.543 176.441 176.117 -0.364 0.000 1.161 141 I CA 0.680 61.820 61.300 -0.267 0.000 1.415 141 I CB -0.111 37.686 38.000 -0.339 0.000 1.385 141 I HN 0.293 nan 8.210 nan 0.000 0.552 142 D N 6.338 126.550 120.400 -0.312 0.000 2.481 142 D HA 0.193 4.833 4.640 -0.000 0.000 0.246 142 D C -0.232 175.967 176.300 -0.169 0.000 1.109 142 D CA -0.431 53.438 54.000 -0.218 0.000 0.845 142 D CB 0.832 41.574 40.800 -0.097 0.000 1.160 142 D HN 0.263 nan 8.370 nan 0.000 0.534 143 Y N 1.587 121.889 120.300 0.004 0.000 2.470 143 Y HA 0.079 4.629 4.550 -0.000 0.000 0.284 143 Y C 2.108 178.010 175.900 0.004 0.000 1.188 143 Y CA 0.402 58.505 58.100 0.005 0.000 1.269 143 Y CB 0.124 38.587 38.460 0.005 0.000 1.094 143 Y HN 0.441 nan 8.280 nan 0.000 0.518 144 T N -4.051 110.574 114.554 0.118 0.000 3.023 144 T HA 0.053 4.403 4.350 -0.000 0.000 0.253 144 T C 1.587 176.317 174.700 0.049 0.000 1.038 144 T CA 0.199 62.343 62.100 0.074 0.000 0.962 144 T CB -0.792 68.105 68.868 0.048 0.000 1.018 144 T HN 0.424 nan 8.240 nan 0.000 0.521 145 I N -1.081 119.516 120.570 0.045 0.000 3.083 145 I HA 0.234 4.404 4.170 -0.000 0.000 0.273 145 I C 1.320 177.456 176.117 0.031 0.000 1.297 145 I CA 0.949 62.266 61.300 0.028 0.000 1.452 145 I CB -0.451 37.560 38.000 0.018 0.000 1.078 145 I HN 0.159 nan 8.210 nan 0.000 0.484 146 L N 0.177 121.425 121.223 0.042 0.000 2.766 146 L HA 0.239 4.579 4.340 -0.000 0.000 0.242 146 L C 1.103 177.990 176.870 0.028 0.000 1.136 146 L CA -0.106 54.755 54.840 0.035 0.000 0.933 146 L CB -0.186 41.898 42.059 0.043 0.000 1.241 146 L HN 0.031 nan 8.230 nan 0.000 0.522 147 D N 0.719 121.136 120.400 0.028 0.000 2.219 147 D HA -0.150 4.490 4.640 -0.000 0.000 0.205 147 D C 1.224 177.529 176.300 0.007 0.000 0.970 147 D CA 1.181 55.194 54.000 0.022 0.000 0.851 147 D CB 0.144 40.958 40.800 0.024 0.000 0.943 147 D HN 0.228 nan 8.370 nan 0.000 0.488 148 D N -0.265 120.137 120.400 0.002 0.000 2.340 148 D HA 0.093 4.733 4.640 -0.000 0.000 0.220 148 D C 0.381 176.671 176.300 -0.017 0.000 1.039 148 D CA 0.025 54.019 54.000 -0.011 0.000 0.866 148 D CB 0.707 41.502 40.800 -0.009 0.000 0.913 148 D HN 0.261 nan 8.370 nan 0.000 0.523 149 I N 0.474 121.040 120.570 -0.006 0.000 2.312 149 I HA 0.342 4.512 4.170 -0.000 0.000 0.290 149 I C 1.312 177.426 176.117 -0.004 0.000 1.008 149 I CA -0.307 60.990 61.300 -0.006 0.000 1.226 149 I CB 1.287 39.291 38.000 0.008 0.000 1.371 149 I HN 0.011 nan 8.210 nan 0.000 0.468 150 G N 5.164 113.949 108.800 -0.025 0.000 2.569 150 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.259 150 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.259 150 G C -0.310 174.535 174.900 -0.092 0.000 1.263 150 G CA -0.260 44.828 45.100 -0.019 0.000 0.928 150 G HN 0.724 nan 8.290 nan 0.000 0.572 151 H N 1.597 120.670 119.070 0.004 0.000 2.982 151 H HA 0.489 5.045 4.556 -0.000 0.000 0.261 151 H C 1.254 176.584 175.328 0.003 0.000 1.603 151 H CA 0.644 56.694 56.048 0.003 0.000 1.398 151 H CB 0.084 29.847 29.762 0.002 0.000 1.693 151 H HN 0.847 nan 8.280 nan 0.000 0.535 152 G N 1.013 109.846 108.800 0.055 0.000 2.606 152 G HA2 0.337 4.297 3.960 -0.000 0.000 0.252 152 G HA3 0.337 4.297 3.960 -0.000 0.000 0.252 152 G C -0.691 174.235 174.900 0.043 0.000 1.206 152 G CA -0.365 44.760 45.100 0.042 0.000 0.861 152 G HN 0.485 nan 8.290 nan 0.000 0.561 153 V N 1.138 121.072 119.914 0.033 0.000 2.638 153 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 153 V C -0.936 175.171 176.094 0.022 0.000 1.052 153 V CA -1.081 61.235 62.300 0.026 0.000 0.885 153 V CB 1.865 33.701 31.823 0.021 0.000 0.999 153 V HN 0.718 nan 8.190 nan 0.000 0.424 154 K N 4.582 124.994 120.400 0.020 0.000 2.098 154 K HA 0.538 4.858 4.320 -0.000 0.000 0.258 154 K C -0.037 176.574 176.600 0.018 0.000 0.973 154 K CA -0.419 55.880 56.287 0.020 0.000 0.898 154 K CB 2.266 34.776 32.500 0.017 0.000 1.057 154 K HN 0.553 nan 8.250 nan 0.000 0.447 155 V N 0.000 119.927 119.914 0.023 0.000 2.409 155 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 155 V CA 0.000 62.313 62.300 0.021 0.000 1.235 155 V CB 0.000 31.842 31.823 0.032 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556