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 2v0p_1_B DATA FIRST_RESID 2 DATA SEQUENCE ASVTEQFNDI ISLYSTKLEH XXLRQDSPEY QGLLLSTIKK LLNLKTAIFD DATA SEQUENCE RLALFSTNET IDDVSTASIK FLAVDYYLGL LISRRQSNDS DVAQRQSXKL DATA SEQUENCE IYLKKSVESF INFLTLLQDY KLLDPLVGEK LGXXXXXXXX XXXXXXXXXK DATA SEQUENCE NNKDLSGAQL KRKEKIELFQ RNKEISTKLH CLELELKNND EDHDHDELLR DATA SEQUENCE ELYLXRLHHF SLDTINNIEQ NLFECEXLSN FLK 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 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 S N 0.080 115.799 115.700 0.032 0.000 2.632 3 S HA 0.501 4.971 4.470 -0.001 0.000 0.267 3 S C 1.190 175.814 174.600 0.039 0.000 1.276 3 S CA 0.162 58.380 58.200 0.031 0.000 0.998 3 S CB 1.324 64.548 63.200 0.040 0.000 0.953 3 S HN 0.957 nan 8.310 nan 0.000 0.547 4 V N 1.375 121.293 119.914 0.007 0.000 2.324 4 V HA -0.197 3.923 4.120 -0.001 0.000 0.250 4 V C 2.988 179.125 176.094 0.072 0.000 1.060 4 V CA 2.664 64.942 62.300 -0.037 0.000 1.042 4 V CB -1.217 30.501 31.823 -0.175 0.000 0.650 4 V HN 1.141 nan 8.190 nan 0.000 0.450 5 T N -1.345 113.317 114.554 0.181 0.000 2.904 5 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 5 T C 1.674 176.551 174.700 0.294 0.000 1.059 5 T CA 1.822 64.148 62.100 0.377 0.000 1.137 5 T CB -0.124 68.933 68.868 0.315 0.000 0.879 5 T HN 0.678 nan 8.240 nan 0.000 0.467 6 E N 0.301 120.610 120.200 0.183 0.000 2.158 6 E HA -0.032 4.317 4.350 -0.001 0.000 0.191 6 E C 2.507 179.187 176.600 0.133 0.000 0.982 6 E CA 0.686 57.169 56.400 0.139 0.000 0.823 6 E CB -0.025 29.727 29.700 0.087 0.000 0.766 6 E HN 0.592 nan 8.360 nan 0.000 0.468 7 Q N -0.049 119.830 119.800 0.132 0.000 2.124 7 Q HA -0.167 4.173 4.340 -0.001 0.000 0.202 7 Q C 1.847 177.927 176.000 0.133 0.000 0.977 7 Q CA 1.248 57.111 55.803 0.099 0.000 0.850 7 Q CB -0.145 28.638 28.738 0.075 0.000 0.901 7 Q HN 0.264 nan 8.270 nan 0.000 0.429 8 F N 1.745 121.747 119.950 0.088 0.000 2.113 8 F HA -0.186 4.341 4.527 -0.001 0.000 0.297 8 F C 1.730 177.552 175.800 0.037 0.000 1.103 8 F CA 1.218 59.285 58.000 0.111 0.000 1.248 8 F CB -0.042 39.163 39.000 0.343 0.000 0.999 8 F HN 0.041 nan 8.300 nan 0.000 0.475 9 N N 0.772 119.621 118.700 0.249 0.000 2.166 9 N HA -0.187 4.553 4.740 -0.001 0.000 0.186 9 N C 1.433 176.921 175.510 -0.037 0.000 1.019 9 N CA 1.612 54.721 53.050 0.099 0.000 0.856 9 N CB -0.680 37.891 38.487 0.141 0.000 0.993 9 N HN 0.389 nan 8.380 nan 0.000 0.426 10 D N 0.692 121.079 120.400 -0.021 0.000 2.117 10 D HA -0.014 4.625 4.640 -0.001 0.000 0.198 10 D C 2.149 178.385 176.300 -0.106 0.000 0.982 10 D CA 0.430 54.404 54.000 -0.044 0.000 0.828 10 D CB -0.148 40.644 40.800 -0.014 0.000 0.967 10 D HN 0.254 nan 8.370 nan 0.000 0.464 11 I N 1.148 121.616 120.570 -0.170 0.000 2.127 11 I HA -0.261 3.908 4.170 -0.001 0.000 0.241 11 I C 2.564 178.495 176.117 -0.310 0.000 1.075 11 I CA 0.887 62.044 61.300 -0.239 0.000 1.334 11 I CB -0.175 37.646 38.000 -0.298 0.000 1.040 11 I HN -0.034 nan 8.210 nan 0.000 0.405 12 I N 0.505 120.768 120.570 -0.512 0.000 2.208 12 I HA -0.338 3.832 4.170 -0.001 0.000 0.245 12 I C 2.827 178.847 176.117 -0.162 0.000 1.097 12 I CA 2.012 63.004 61.300 -0.513 0.000 1.363 12 I CB -0.493 37.126 38.000 -0.637 0.000 1.051 12 I HN 0.408 nan 8.210 nan 0.000 0.413 13 S N 1.176 116.808 115.700 -0.113 0.000 2.368 13 S HA -0.163 4.307 4.470 -0.001 0.000 0.224 13 S C 2.067 176.652 174.600 -0.024 0.000 1.029 13 S CA 0.868 59.048 58.200 -0.034 0.000 0.988 13 S CB -0.769 62.419 63.200 -0.019 0.000 0.838 13 S HN 0.382 nan 8.310 nan 0.000 0.462 14 L N -0.236 120.962 121.223 -0.041 0.000 2.012 14 L HA -0.088 4.252 4.340 -0.001 0.000 0.210 14 L C 2.616 179.480 176.870 -0.011 0.000 1.073 14 L CA 2.121 56.941 54.840 -0.032 0.000 0.748 14 L CB -0.713 41.317 42.059 -0.048 0.000 0.891 14 L HN 0.404 nan 8.230 nan 0.000 0.431 15 Y N 0.429 120.656 120.300 -0.122 0.000 2.049 15 Y HA -0.346 4.204 4.550 -0.001 0.000 0.277 15 Y C 2.813 178.692 175.900 -0.035 0.000 1.143 15 Y CA 1.989 60.034 58.100 -0.092 0.000 1.115 15 Y CB -0.564 37.830 38.460 -0.111 0.000 0.975 15 Y HN 0.098 nan 8.280 nan 0.000 0.487 16 S N -0.528 115.148 115.700 -0.040 0.000 2.392 16 S HA -0.252 4.218 4.470 -0.001 0.000 0.232 16 S C 1.849 176.391 174.600 -0.098 0.000 1.041 16 S CA 1.984 60.141 58.200 -0.073 0.000 1.026 16 S CB -0.738 62.509 63.200 0.079 0.000 0.845 16 S HN 0.640 nan 8.310 nan 0.000 0.465 17 T N 1.079 115.596 114.554 -0.061 0.000 2.901 17 T HA 0.130 4.480 4.350 -0.001 0.000 0.252 17 T C 1.653 176.332 174.700 -0.036 0.000 1.035 17 T CA 0.686 62.768 62.100 -0.031 0.000 1.142 17 T CB 0.016 68.878 68.868 -0.009 0.000 0.869 17 T HN 0.340 nan 8.240 nan 0.000 0.442 18 K N -0.115 120.258 120.400 -0.046 0.000 2.425 18 K HA 0.392 4.711 4.320 -0.001 0.000 0.201 18 K C 1.480 178.106 176.600 0.042 0.000 1.128 18 K CA 0.085 56.373 56.287 0.000 0.000 1.000 18 K CB 0.595 33.101 32.500 0.010 0.000 0.961 18 K HN 0.187 nan 8.250 nan 0.000 0.555 19 L N 0.130 121.311 121.223 -0.071 0.000 2.609 19 L HA 0.158 4.498 4.340 -0.001 0.000 0.230 19 L C 2.233 178.970 176.870 -0.222 0.000 1.064 19 L CA 0.275 55.097 54.840 -0.029 0.000 0.873 19 L CB 0.161 42.180 42.059 -0.067 0.000 1.139 19 L HN 0.123 nan 8.230 nan 0.000 0.490 20 E N -0.270 119.535 120.200 -0.658 0.000 2.028 20 E HA -0.107 4.242 4.350 -0.001 0.000 0.191 20 E C 0.285 176.497 176.600 -0.647 0.000 0.988 20 E CA 1.009 56.884 56.400 -0.875 0.000 0.799 20 E CB 0.389 29.508 29.700 -0.967 0.000 0.755 20 E HN 0.376 nan 8.360 nan 0.000 0.447 25 R N 2.686 123.084 120.500 -0.171 0.000 1.449 25 R HA -0.155 4.185 4.340 -0.001 0.000 0.409 25 R C -0.129 175.978 176.300 -0.322 0.000 1.293 25 R CA 0.530 56.533 56.100 -0.162 0.000 1.031 25 R CB -0.507 29.750 30.300 -0.071 0.000 3.144 25 R HN 0.923 nan 8.270 nan 0.000 0.495 26 Q N 0.648 120.274 119.800 -0.290 0.000 2.245 26 Q HA 0.054 4.394 4.340 -0.001 0.000 0.236 26 Q C 0.589 176.571 176.000 -0.029 0.000 0.842 26 Q CA 0.100 55.672 55.803 -0.385 0.000 0.945 26 Q CB 0.465 28.998 28.738 -0.342 0.000 1.122 26 Q HN 0.457 nan 8.270 nan 0.000 0.506 27 D N 0.058 120.447 120.400 -0.018 0.000 2.366 27 D HA 0.012 4.652 4.640 -0.001 0.000 0.205 27 D C -0.060 176.267 176.300 0.045 0.000 1.022 27 D CA 0.229 54.243 54.000 0.024 0.000 0.868 27 D CB 0.358 41.160 40.800 0.004 0.000 0.953 27 D HN 0.206 nan 8.370 nan 0.000 0.514 28 S N 0.456 116.186 115.700 0.050 0.000 2.549 28 S HA 0.091 4.560 4.470 -0.001 0.000 0.286 28 S C -1.716 172.930 174.600 0.076 0.000 1.314 28 S CA -0.950 57.284 58.200 0.057 0.000 1.062 28 S CB 1.437 64.671 63.200 0.055 0.000 0.865 28 S HN -0.086 nan 8.310 nan 0.000 0.498 29 P HA -0.172 nan 4.420 nan 0.000 0.217 29 P C 1.423 178.741 177.300 0.030 0.000 1.148 29 P CA 1.354 64.473 63.100 0.031 0.000 0.828 29 P CB 0.090 31.802 31.700 0.019 0.000 0.783 30 E N -1.643 118.584 120.200 0.045 0.000 2.051 30 E HA -0.233 4.117 4.350 -0.001 0.000 0.192 30 E C 1.993 178.625 176.600 0.054 0.000 0.991 30 E CA 0.923 57.348 56.400 0.041 0.000 0.799 30 E CB -0.495 29.233 29.700 0.048 0.000 0.748 30 E HN 0.185 nan 8.360 nan 0.000 0.449 31 Y N 1.205 121.489 120.300 -0.027 0.000 2.163 31 Y HA -0.184 4.366 4.550 -0.001 0.000 0.288 31 Y C 2.378 178.251 175.900 -0.045 0.000 1.136 31 Y CA 1.717 59.796 58.100 -0.036 0.000 1.147 31 Y CB -0.064 38.375 38.460 -0.036 0.000 0.987 31 Y HN 0.040 nan 8.280 nan 0.000 0.509 32 Q N -0.101 119.696 119.800 -0.005 0.000 2.124 32 Q HA -0.117 4.223 4.340 -0.001 0.000 0.202 32 Q C 2.493 178.411 176.000 -0.136 0.000 0.977 32 Q CA 1.307 57.051 55.803 -0.100 0.000 0.850 32 Q CB -0.984 27.749 28.738 -0.008 0.000 0.901 32 Q HN 0.670 nan 8.270 nan 0.000 0.429 33 G N 1.147 109.896 108.800 -0.086 0.000 2.446 33 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 33 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 33 G C 1.456 176.288 174.900 -0.113 0.000 1.168 33 G CA 0.825 45.879 45.100 -0.077 0.000 0.771 33 G HN 0.336 nan 8.290 nan 0.000 0.551 34 L N -0.186 120.944 121.223 -0.154 0.000 2.156 34 L HA 0.202 4.541 4.340 -0.001 0.000 0.208 34 L C 2.437 179.169 176.870 -0.230 0.000 1.095 34 L CA 1.083 55.821 54.840 -0.170 0.000 0.770 34 L CB -0.431 41.530 42.059 -0.163 0.000 0.914 34 L HN 0.156 nan 8.230 nan 0.000 0.439 35 L N -0.957 120.057 121.223 -0.348 0.000 2.017 35 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 35 L C 2.316 179.064 176.870 -0.204 0.000 1.073 35 L CA 1.751 56.390 54.840 -0.334 0.000 0.745 35 L CB -0.959 40.836 42.059 -0.440 0.000 0.894 35 L HN 0.377 nan 8.230 nan 0.000 0.432 36 L N -0.737 120.385 121.223 -0.169 0.000 1.994 36 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 36 L C 2.775 179.591 176.870 -0.090 0.000 1.071 36 L CA 2.269 57.042 54.840 -0.110 0.000 0.745 36 L CB -1.066 40.946 42.059 -0.078 0.000 0.892 36 L HN 0.550 nan 8.230 nan 0.000 0.431 37 S N -2.331 113.316 115.700 -0.088 0.000 2.368 37 S HA -0.205 4.264 4.470 -0.001 0.000 0.225 37 S C 1.854 176.408 174.600 -0.076 0.000 1.030 37 S CA 1.645 59.803 58.200 -0.070 0.000 0.999 37 S CB -1.376 61.787 63.200 -0.062 0.000 0.844 37 S HN 0.563 nan 8.310 nan 0.000 0.459 38 T N 2.790 117.286 114.554 -0.095 0.000 2.746 38 T HA 0.111 4.461 4.350 -0.001 0.000 0.267 38 T C 1.756 176.396 174.700 -0.100 0.000 1.039 38 T CA 1.462 63.504 62.100 -0.098 0.000 1.142 38 T CB -0.513 68.290 68.868 -0.108 0.000 0.866 38 T HN 0.400 nan 8.240 nan 0.000 0.444 39 I N 0.657 121.164 120.570 -0.105 0.000 2.226 39 I HA -0.186 3.984 4.170 -0.001 0.000 0.245 39 I C 2.626 178.697 176.117 -0.075 0.000 1.100 39 I CA 1.324 62.564 61.300 -0.100 0.000 1.374 39 I CB -0.276 37.665 38.000 -0.098 0.000 1.057 39 I HN 0.197 nan 8.210 nan 0.000 0.413 40 K N 0.758 121.121 120.400 -0.063 0.000 2.002 40 K HA -0.231 4.089 4.320 -0.001 0.000 0.209 40 K C 2.197 178.771 176.600 -0.043 0.000 1.048 40 K CA 1.368 57.627 56.287 -0.047 0.000 0.930 40 K CB -0.201 32.275 32.500 -0.039 0.000 0.714 40 K HN 0.171 nan 8.250 nan 0.000 0.438 41 K N 0.983 121.355 120.400 -0.047 0.000 2.044 41 K HA -0.201 4.118 4.320 -0.001 0.000 0.210 41 K C 2.151 178.730 176.600 -0.035 0.000 1.049 41 K CA 1.301 57.565 56.287 -0.039 0.000 0.927 41 K CB -0.142 32.330 32.500 -0.047 0.000 0.713 41 K HN -0.008 nan 8.250 nan 0.000 0.443 42 L N 1.260 122.451 121.223 -0.053 0.000 2.141 42 L HA -0.073 4.267 4.340 -0.001 0.000 0.209 42 L C 1.842 178.692 176.870 -0.033 0.000 1.094 42 L CA 1.370 56.182 54.840 -0.045 0.000 0.763 42 L CB -0.233 41.774 42.059 -0.087 0.000 0.908 42 L HN 0.224 nan 8.230 nan 0.000 0.437 43 L N -0.767 120.426 121.223 -0.050 0.000 2.141 43 L HA -0.200 4.139 4.340 -0.001 0.000 0.209 43 L C 2.090 178.940 176.870 -0.035 0.000 1.094 43 L CA 1.589 56.396 54.840 -0.055 0.000 0.763 43 L CB -0.571 41.456 42.059 -0.054 0.000 0.908 43 L HN 0.426 nan 8.230 nan 0.000 0.437 44 N N -0.343 118.343 118.700 -0.022 0.000 2.250 44 N HA -0.151 4.589 4.740 -0.001 0.000 0.181 44 N C 1.768 177.278 175.510 0.001 0.000 1.017 44 N CA 0.407 53.450 53.050 -0.012 0.000 0.866 44 N CB 0.054 38.534 38.487 -0.013 0.000 0.985 44 N HN 0.111 nan 8.380 nan 0.000 0.429 45 L N 2.123 123.352 121.223 0.011 0.000 2.131 45 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 45 L C 2.118 179.025 176.870 0.061 0.000 1.092 45 L CA 1.640 56.499 54.840 0.031 0.000 0.759 45 L CB -0.315 41.785 42.059 0.068 0.000 0.903 45 L HN 0.022 nan 8.230 nan 0.000 0.435 46 K N -1.357 119.071 120.400 0.047 0.000 2.025 46 K HA -0.162 4.157 4.320 -0.001 0.000 0.207 46 K C 1.884 178.537 176.600 0.088 0.000 1.049 46 K CA 1.876 58.181 56.287 0.030 0.000 0.933 46 K CB -0.237 32.148 32.500 -0.192 0.000 0.714 46 K HN 0.350 nan 8.250 nan 0.000 0.438 47 T N 0.941 115.513 114.554 0.029 0.000 2.699 47 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 47 T C 1.850 176.589 174.700 0.065 0.000 1.036 47 T CA 1.507 63.634 62.100 0.044 0.000 1.147 47 T CB -0.346 68.529 68.868 0.012 0.000 0.862 47 T HN 0.446 nan 8.240 nan 0.000 0.446 48 A N 0.860 123.702 122.820 0.036 0.000 1.855 48 A HA 0.009 4.329 4.320 -0.001 0.000 0.215 48 A C 2.305 179.874 177.584 -0.024 0.000 1.191 48 A CA 1.264 53.298 52.037 -0.004 0.000 0.613 48 A CB -0.700 18.281 19.000 -0.032 0.000 0.829 48 A HN 0.510 nan 8.150 nan 0.000 0.442 49 I N -2.160 118.402 120.570 -0.013 0.000 2.233 49 I HA -0.156 4.014 4.170 -0.001 0.000 0.243 49 I C 2.148 178.236 176.117 -0.049 0.000 1.093 49 I CA 1.165 62.390 61.300 -0.124 0.000 1.380 49 I CB -0.276 37.607 38.000 -0.195 0.000 1.067 49 I HN 0.268 nan 8.210 nan 0.000 0.413 50 F N 0.538 120.464 119.950 -0.040 0.000 2.293 50 F HA -0.095 4.432 4.527 -0.000 0.000 0.297 50 F C 1.944 177.750 175.800 0.009 0.000 1.089 50 F CA 1.013 59.030 58.000 0.029 0.000 1.377 50 F CB -0.237 38.826 39.000 0.105 0.000 1.051 50 F HN 0.078 nan 8.300 nan 0.000 0.511 51 D N -1.608 118.900 120.400 0.180 0.000 2.470 51 D HA 0.089 4.728 4.640 -0.001 0.000 0.238 51 D C 2.118 178.443 176.300 0.041 0.000 1.054 51 D CA 0.333 54.394 54.000 0.102 0.000 0.896 51 D CB -0.013 40.839 40.800 0.087 0.000 1.118 51 D HN 0.070 nan 8.370 nan 0.000 0.497 52 R N 0.282 120.795 120.500 0.022 0.000 2.048 52 R HA 0.079 4.419 4.340 -0.001 0.000 0.221 52 R C 1.902 178.185 176.300 -0.028 0.000 1.174 52 R CA 0.483 56.580 56.100 -0.005 0.000 0.971 52 R CB -0.351 29.942 30.300 -0.011 0.000 0.863 52 R HN -0.026 nan 8.270 nan 0.000 0.439 53 L N 0.993 122.181 121.223 -0.058 0.000 2.376 53 L HA 0.252 4.592 4.340 -0.001 0.000 0.219 53 L C 0.485 177.292 176.870 -0.105 0.000 1.133 53 L CA 1.547 56.330 54.840 -0.095 0.000 0.816 53 L CB -0.503 41.465 42.059 -0.151 0.000 0.933 53 L HN 0.406 nan 8.230 nan 0.000 0.449 54 A N -1.122 121.649 122.820 -0.082 0.000 2.665 54 A HA -0.285 4.034 4.320 -0.001 0.000 0.301 54 A C 1.555 179.031 177.584 -0.179 0.000 1.509 54 A CA 0.909 52.897 52.037 -0.081 0.000 0.789 54 A CB -2.256 16.726 19.000 -0.030 0.000 1.024 54 A HN 0.520 nan 8.150 nan 0.000 0.460 55 L N -1.392 119.611 121.223 -0.367 0.000 1.997 55 L HA -0.138 4.202 4.340 -0.001 0.000 0.216 55 L C 1.969 178.538 176.870 -0.501 0.000 1.074 55 L CA 3.143 57.637 54.840 -0.576 0.000 0.763 55 L CB -0.467 41.007 42.059 -0.974 0.000 0.890 55 L HN 0.572 nan 8.230 nan 0.000 0.434 56 F N -1.524 118.359 119.950 -0.112 0.000 2.765 56 F HA 0.154 4.680 4.527 -0.001 0.000 0.302 56 F C 2.331 178.148 175.800 0.027 0.000 1.111 56 F CA 0.535 58.566 58.000 0.051 0.000 1.359 56 F CB -0.992 38.046 39.000 0.064 0.000 1.097 56 F HN 0.213 nan 8.300 nan 0.000 0.577 57 S N -1.646 114.109 115.700 0.092 0.000 2.524 57 S HA -0.019 4.451 4.470 -0.001 0.000 0.216 57 S C 1.607 176.228 174.600 0.036 0.000 0.987 57 S CA 0.744 58.980 58.200 0.060 0.000 0.909 57 S CB -0.761 62.472 63.200 0.055 0.000 0.781 57 S HN 0.370 nan 8.310 nan 0.000 0.521 58 T N -1.437 113.134 114.554 0.027 0.000 2.969 58 T HA 0.286 4.636 4.350 -0.001 0.000 0.250 58 T C 0.080 174.804 174.700 0.039 0.000 1.021 58 T CA -0.361 61.750 62.100 0.017 0.000 1.003 58 T CB -0.664 68.198 68.868 -0.011 0.000 1.040 58 T HN 0.287 nan 8.240 nan 0.000 0.492 59 N N 2.418 121.167 118.700 0.081 0.000 2.469 59 N HA 0.264 5.004 4.740 -0.001 0.000 0.239 59 N C 0.777 176.416 175.510 0.216 0.000 1.053 59 N CA -0.388 52.744 53.050 0.137 0.000 0.937 59 N CB 1.147 39.722 38.487 0.146 0.000 1.163 59 N HN 0.114 nan 8.380 nan 0.000 0.509 60 E N 0.457 120.736 120.200 0.131 0.000 2.208 60 E HA -0.029 4.320 4.350 -0.001 0.000 0.193 60 E C 0.017 176.704 176.600 0.145 0.000 0.988 60 E CA 1.021 57.472 56.400 0.086 0.000 0.828 60 E CB 0.295 30.018 29.700 0.039 0.000 0.763 60 E HN 0.473 nan 8.360 nan 0.000 0.478 61 T N 0.402 115.091 114.554 0.224 0.000 2.887 61 T HA 0.214 4.563 4.350 -0.001 0.000 0.288 61 T C 1.053 175.926 174.700 0.288 0.000 1.021 61 T CA -0.594 61.655 62.100 0.249 0.000 1.000 61 T CB 2.036 70.977 68.868 0.123 0.000 1.034 61 T HN -0.100 nan 8.240 nan 0.000 0.467 62 I N 2.044 122.766 120.570 0.254 0.000 2.248 62 I HA -0.173 3.997 4.170 -0.001 0.000 0.248 62 I C 1.439 177.537 176.117 -0.032 0.000 1.107 62 I CA 2.058 63.331 61.300 -0.045 0.000 1.373 62 I CB -0.249 37.712 38.000 -0.065 0.000 1.055 62 I HN 0.690 nan 8.210 nan 0.000 0.418 63 D N 0.469 120.882 120.400 0.021 0.000 2.263 63 D HA -0.170 4.470 4.640 -0.001 0.000 0.208 63 D C 1.582 177.894 176.300 0.019 0.000 0.971 63 D CA 1.182 55.190 54.000 0.013 0.000 0.867 63 D CB -0.251 40.559 40.800 0.018 0.000 0.929 63 D HN 0.452 nan 8.370 nan 0.000 0.492 64 D N 0.210 120.635 120.400 0.041 0.000 2.312 64 D HA -0.039 4.601 4.640 -0.001 0.000 0.211 64 D C 0.208 176.526 176.300 0.031 0.000 0.964 64 D CA 0.366 54.392 54.000 0.043 0.000 0.877 64 D CB 0.313 41.155 40.800 0.070 0.000 0.924 64 D HN 0.099 nan 8.370 nan 0.000 0.515 65 V N 2.276 122.198 119.914 0.014 0.000 2.488 65 V HA 0.059 4.179 4.120 -0.001 0.000 0.277 65 V C 0.925 177.023 176.094 0.007 0.000 1.046 65 V CA -0.775 61.532 62.300 0.011 0.000 0.986 65 V CB 1.165 32.992 31.823 0.007 0.000 0.989 65 V HN 0.110 nan 8.190 nan 0.000 0.475 66 S N 3.410 119.117 115.700 0.012 0.000 2.569 66 S HA -0.011 4.458 4.470 -0.001 0.000 0.274 66 S C 1.271 175.882 174.600 0.019 0.000 1.353 66 S CA 0.319 58.526 58.200 0.012 0.000 1.023 66 S CB 0.606 63.814 63.200 0.013 0.000 0.876 66 S HN 0.752 nan 8.310 nan 0.000 0.540 67 T N 1.833 116.406 114.554 0.032 0.000 2.821 67 T HA -0.003 4.347 4.350 -0.001 0.000 0.267 67 T C 1.988 176.773 174.700 0.142 0.000 1.046 67 T CA 1.360 63.510 62.100 0.085 0.000 1.139 67 T CB -0.712 68.178 68.868 0.036 0.000 0.871 67 T HN 0.857 nan 8.240 nan 0.000 0.454 68 A N 0.777 123.629 122.820 0.053 0.000 2.167 68 A HA 0.124 4.443 4.320 -0.001 0.000 0.214 68 A C 2.252 179.673 177.584 -0.271 0.000 1.151 68 A CA 0.826 52.845 52.037 -0.031 0.000 0.735 68 A CB -0.195 18.799 19.000 -0.009 0.000 0.802 68 A HN 0.392 nan 8.150 nan 0.000 0.467 69 S N -0.649 114.935 115.700 -0.194 0.000 2.540 69 S HA 0.229 4.699 4.470 -0.001 0.000 0.218 69 S C 1.374 175.865 174.600 -0.180 0.000 0.977 69 S CA -0.216 57.815 58.200 -0.282 0.000 0.918 69 S CB -0.206 63.036 63.200 0.070 0.000 0.806 69 S HN 0.546 nan 8.310 nan 0.000 0.496 70 I N 2.851 123.339 120.570 -0.137 0.000 2.226 70 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 70 I C 2.540 178.557 176.117 -0.166 0.000 1.100 70 I CA 1.309 62.567 61.300 -0.070 0.000 1.374 70 I CB -0.325 37.695 38.000 0.033 0.000 1.057 70 I HN 0.375 nan 8.210 nan 0.000 0.413 71 K N 1.281 121.422 120.400 -0.432 0.000 2.127 71 K HA -0.233 4.087 4.320 -0.001 0.000 0.208 71 K C 1.811 178.207 176.600 -0.340 0.000 1.047 71 K CA 1.938 57.946 56.287 -0.465 0.000 0.927 71 K CB -0.732 31.349 32.500 -0.699 0.000 0.716 71 K HN 0.161 nan 8.250 nan 0.000 0.450 72 F N 1.667 121.491 119.950 -0.210 0.000 2.451 72 F HA 0.073 4.600 4.527 -0.000 0.000 0.299 72 F C 1.889 177.877 175.800 0.314 0.000 1.101 72 F CA 0.215 58.197 58.000 -0.030 0.000 1.436 72 F CB -0.541 38.503 39.000 0.072 0.000 1.074 72 F HN -0.078 nan 8.300 nan 0.000 0.553 73 L N -0.397 121.002 121.223 0.293 0.000 2.261 73 L HA -0.169 4.170 4.340 -0.001 0.000 0.216 73 L C 2.297 179.490 176.870 0.538 0.000 1.114 73 L CA 1.057 55.983 54.840 0.144 0.000 0.777 73 L CB -0.716 41.330 42.059 -0.021 0.000 0.910 73 L HN 0.150 nan 8.230 nan 0.000 0.440 74 A N -1.162 121.999 122.820 0.570 0.000 2.307 74 A HA 0.129 4.449 4.320 -0.001 0.000 0.218 74 A C 2.061 179.950 177.584 0.508 0.000 1.228 74 A CA 0.043 52.380 52.037 0.502 0.000 0.857 74 A CB -0.200 19.191 19.000 0.652 0.000 0.897 74 A HN 0.131 nan 8.150 nan 0.000 0.495 75 V N 0.391 120.662 119.914 0.595 0.000 2.295 75 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 75 V C 2.136 178.355 176.094 0.209 0.000 1.049 75 V CA 2.412 65.005 62.300 0.489 0.000 1.024 75 V CB -0.483 31.664 31.823 0.539 0.000 0.648 75 V HN 0.536 nan 8.190 nan 0.000 0.447 76 D N -1.366 119.153 120.400 0.199 0.000 2.178 76 D HA -0.185 4.455 4.640 -0.001 0.000 0.201 76 D C 1.898 178.134 176.300 -0.108 0.000 0.980 76 D CA 1.361 55.399 54.000 0.064 0.000 0.842 76 D CB -0.183 40.751 40.800 0.225 0.000 0.948 76 D HN 0.588 nan 8.370 nan 0.000 0.472 77 Y N 0.787 120.833 120.300 -0.423 0.000 2.114 77 Y HA -0.298 4.252 4.550 -0.000 0.000 0.284 77 Y C 2.005 177.468 175.900 -0.728 0.000 1.143 77 Y CA 1.544 59.155 58.100 -0.816 0.000 1.135 77 Y CB -0.752 36.734 38.460 -1.623 0.000 0.980 77 Y HN -0.065 nan 8.280 nan 0.000 0.499 78 Y N -0.182 119.749 120.300 -0.615 0.000 2.333 78 Y HA -0.201 4.349 4.550 -0.001 0.000 0.290 78 Y C 2.403 177.923 175.900 -0.634 0.000 1.144 78 Y CA 1.443 59.089 58.100 -0.757 0.000 1.228 78 Y CB -0.529 37.587 38.460 -0.575 0.000 0.985 78 Y HN 0.165 nan 8.280 nan 0.000 0.542 79 L N -1.177 119.838 121.223 -0.347 0.000 2.027 79 L HA -0.149 4.191 4.340 -0.001 0.000 0.206 79 L C 2.737 179.307 176.870 -0.500 0.000 1.074 79 L CA 1.291 55.936 54.840 -0.325 0.000 0.745 79 L CB -1.152 40.767 42.059 -0.233 0.000 0.898 79 L HN 0.310 nan 8.230 nan 0.000 0.433 80 G N 0.333 108.651 108.800 -0.805 0.000 2.529 80 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.219 80 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.219 80 G C 1.580 175.875 174.900 -1.008 0.000 1.177 80 G CA 1.091 45.312 45.100 -1.465 0.000 0.773 80 G HN 0.243 nan 8.290 nan 0.000 0.573 81 L N -0.217 120.524 121.223 -0.802 0.000 1.989 81 L HA -0.072 4.268 4.340 -0.001 0.000 0.211 81 L C 3.004 179.731 176.870 -0.239 0.000 1.071 81 L CA 0.833 55.427 54.840 -0.411 0.000 0.749 81 L CB -0.516 41.116 42.059 -0.711 0.000 0.890 81 L HN 0.196 nan 8.230 nan 0.000 0.431 82 L N -0.561 120.482 121.223 -0.301 0.000 2.046 82 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 82 L C 2.470 179.245 176.870 -0.159 0.000 1.077 82 L CA 1.357 56.099 54.840 -0.162 0.000 0.747 82 L CB -0.361 41.586 42.059 -0.187 0.000 0.896 82 L HN 0.216 nan 8.230 nan 0.000 0.432 83 I N -1.040 119.412 120.570 -0.197 0.000 2.315 83 I HA -0.234 3.936 4.170 -0.001 0.000 0.248 83 I C 2.528 178.582 176.117 -0.105 0.000 1.117 83 I CA 0.779 61.991 61.300 -0.146 0.000 1.404 83 I CB -0.202 37.729 38.000 -0.115 0.000 1.071 83 I HN 0.144 nan 8.210 nan 0.000 0.419 84 S N 0.550 116.203 115.700 -0.077 0.000 2.423 84 S HA -0.218 4.252 4.470 -0.001 0.000 0.238 84 S C 1.857 176.461 174.600 0.007 0.000 1.028 84 S CA 1.467 59.676 58.200 0.016 0.000 1.000 84 S CB -0.300 62.944 63.200 0.074 0.000 0.797 84 S HN 0.441 nan 8.310 nan 0.000 0.487 85 R N -0.131 120.353 120.500 -0.027 0.000 2.362 85 R HA 0.206 4.546 4.340 -0.001 0.000 0.227 85 R C 0.051 176.318 176.300 -0.056 0.000 0.905 85 R CA -0.207 55.904 56.100 0.019 0.000 1.067 85 R CB 0.355 30.720 30.300 0.108 0.000 1.078 85 R HN 0.047 nan 8.270 nan 0.000 0.516 86 R N 1.917 122.262 120.500 -0.260 0.000 2.537 86 R HA 0.135 4.475 4.340 -0.001 0.000 0.280 86 R C -0.310 175.717 176.300 -0.455 0.000 1.058 86 R CA 0.605 56.375 56.100 -0.550 0.000 1.057 86 R CB 0.683 30.237 30.300 -1.243 0.000 0.973 86 R HN 0.218 nan 8.270 nan 0.000 0.438 87 Q N 0.223 119.858 119.800 -0.274 0.000 2.345 87 Q HA 0.220 4.559 4.340 -0.001 0.000 0.275 87 Q C -0.934 175.092 176.000 0.044 0.000 1.063 87 Q CA -0.500 55.278 55.803 -0.040 0.000 0.819 87 Q CB 2.825 31.572 28.738 0.015 0.000 1.356 87 Q HN 0.544 nan 8.270 nan 0.000 0.418 88 S N 0.706 116.491 115.700 0.142 0.000 2.580 88 S HA 0.163 4.633 4.470 -0.001 0.000 0.274 88 S C 0.244 174.884 174.600 0.067 0.000 1.329 88 S CA -0.151 58.122 58.200 0.121 0.000 1.036 88 S CB 0.237 63.514 63.200 0.129 0.000 0.919 88 S HN 0.741 nan 8.310 nan 0.000 0.515 89 N N 1.993 120.724 118.700 0.051 0.000 2.235 89 N HA 0.185 4.924 4.740 -0.001 0.000 0.231 89 N C -0.563 174.962 175.510 0.026 0.000 1.177 89 N CA -0.540 52.531 53.050 0.034 0.000 0.874 89 N CB 0.025 38.530 38.487 0.030 0.000 1.097 89 N HN 0.556 nan 8.380 nan 0.000 0.518 90 D N -0.263 120.155 120.400 0.029 0.000 2.478 90 D HA 0.054 4.694 4.640 -0.001 0.000 0.234 90 D C 0.652 176.958 176.300 0.011 0.000 1.154 90 D CA 0.348 54.360 54.000 0.019 0.000 0.874 90 D CB 0.848 41.660 40.800 0.020 0.000 1.198 90 D HN 0.162 nan 8.370 nan 0.000 0.455 91 S N 1.278 116.981 115.700 0.005 0.000 2.423 91 S HA -0.124 4.346 4.470 -0.001 0.000 0.231 91 S C 0.394 174.991 174.600 -0.005 0.000 1.014 91 S CA 0.465 58.665 58.200 -0.000 0.000 0.965 91 S CB -0.079 63.120 63.200 -0.002 0.000 0.785 91 S HN 0.612 nan 8.310 nan 0.000 0.495 92 D N 0.900 121.297 120.400 -0.005 0.000 2.325 92 D HA 0.228 4.868 4.640 -0.001 0.000 0.251 92 D C 0.934 177.226 176.300 -0.014 0.000 1.196 92 D CA -0.065 53.928 54.000 -0.011 0.000 0.866 92 D CB 0.991 41.785 40.800 -0.009 0.000 1.101 92 D HN -0.201 nan 8.370 nan 0.000 0.476 93 V N 4.429 124.327 119.914 -0.027 0.000 2.287 93 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 93 V C 2.230 178.300 176.094 -0.040 0.000 1.053 93 V CA 2.356 64.632 62.300 -0.040 0.000 1.027 93 V CB -0.634 31.149 31.823 -0.067 0.000 0.646 93 V HN 0.790 nan 8.190 nan 0.000 0.447 94 A N -1.285 121.510 122.820 -0.041 0.000 1.940 94 A HA -0.326 3.994 4.320 -0.001 0.000 0.219 94 A C 2.204 179.783 177.584 -0.008 0.000 1.176 94 A CA 2.234 54.254 52.037 -0.030 0.000 0.631 94 A CB -0.547 18.438 19.000 -0.026 0.000 0.814 94 A HN 0.636 nan 8.150 nan 0.000 0.446 95 Q N -0.521 119.275 119.800 -0.006 0.000 2.020 95 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 95 Q C 2.369 178.379 176.000 0.016 0.000 0.982 95 Q CA 1.558 57.362 55.803 0.002 0.000 0.838 95 Q CB -0.137 28.602 28.738 0.002 0.000 0.899 95 Q HN 0.664 nan 8.270 nan 0.000 0.423 96 R N -0.000 120.513 120.500 0.023 0.000 2.094 96 R HA -0.217 4.123 4.340 -0.001 0.000 0.239 96 R C 2.416 178.750 176.300 0.056 0.000 1.137 96 R CA 2.091 58.218 56.100 0.046 0.000 0.943 96 R CB -0.414 29.907 30.300 0.035 0.000 0.850 96 R HN 0.467 nan 8.270 nan 0.000 0.433 97 Q N 0.300 120.123 119.800 0.039 0.000 2.084 97 Q HA -0.053 4.287 4.340 -0.001 0.000 0.202 97 Q C 0.874 176.910 176.000 0.061 0.000 0.978 97 Q CA 0.891 56.731 55.803 0.062 0.000 0.844 97 Q CB 0.044 28.814 28.738 0.054 0.000 0.898 97 Q HN 0.202 nan 8.270 nan 0.000 0.426 101 L N 1.800 123.056 121.223 0.055 0.000 2.010 101 L HA -0.211 4.129 4.340 -0.001 0.000 0.219 101 L C 1.995 178.862 176.870 -0.006 0.000 1.077 101 L CA 2.387 57.240 54.840 0.021 0.000 0.773 101 L CB -0.319 41.744 42.059 0.007 0.000 0.892 101 L HN 0.397 nan 8.230 nan 0.000 0.436 102 I N -1.638 118.888 120.570 -0.073 0.000 2.127 102 I HA -0.382 3.788 4.170 -0.001 0.000 0.241 102 I C 2.340 178.391 176.117 -0.110 0.000 1.075 102 I CA 1.667 62.879 61.300 -0.147 0.000 1.334 102 I CB -0.618 37.218 38.000 -0.273 0.000 1.040 102 I HN 0.222 nan 8.210 nan 0.000 0.405 103 Y N 0.683 120.981 120.300 -0.003 0.000 2.207 103 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 103 Y C 2.384 178.282 175.900 -0.004 0.000 1.156 103 Y CA 1.336 59.430 58.100 -0.010 0.000 1.182 103 Y CB -0.746 37.711 38.460 -0.005 0.000 0.979 103 Y HN 0.117 nan 8.280 nan 0.000 0.521 104 L N -0.665 120.654 121.223 0.159 0.000 2.179 104 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 104 L C 2.399 179.323 176.870 0.090 0.000 1.096 104 L CA 1.091 56.002 54.840 0.119 0.000 0.779 104 L CB -0.342 41.774 42.059 0.096 0.000 0.922 104 L HN 0.045 nan 8.230 nan 0.000 0.443 105 K N 0.512 120.946 120.400 0.057 0.000 2.097 105 K HA -0.177 4.143 4.320 -0.001 0.000 0.206 105 K C 2.020 178.641 176.600 0.034 0.000 1.049 105 K CA 1.417 57.726 56.287 0.037 0.000 0.933 105 K CB 0.126 32.630 32.500 0.007 0.000 0.717 105 K HN 0.113 nan 8.250 nan 0.000 0.442 106 K N -0.318 120.098 120.400 0.028 0.000 2.167 106 K HA -0.044 4.276 4.320 -0.001 0.000 0.203 106 K C 2.146 178.734 176.600 -0.020 0.000 1.052 106 K CA 1.183 57.474 56.287 0.008 0.000 0.956 106 K CB 0.098 32.607 32.500 0.014 0.000 0.735 106 K HN 0.238 nan 8.250 nan 0.000 0.451 107 S N 0.663 116.360 115.700 -0.005 0.000 2.368 107 S HA -0.112 4.358 4.470 -0.001 0.000 0.224 107 S C 2.151 176.727 174.600 -0.040 0.000 1.029 107 S CA 1.031 59.162 58.200 -0.115 0.000 0.988 107 S CB -0.678 62.487 63.200 -0.059 0.000 0.838 107 S HN -0.008 nan 8.310 nan 0.000 0.462 108 V N 2.666 122.675 119.914 0.158 0.000 2.282 108 V HA -0.253 3.867 4.120 -0.001 0.000 0.249 108 V C 2.805 178.995 176.094 0.160 0.000 1.057 108 V CA 2.425 64.865 62.300 0.235 0.000 1.032 108 V CB -1.058 30.862 31.823 0.162 0.000 0.645 108 V HN 0.578 nan 8.190 nan 0.000 0.447 109 E N -0.022 120.221 120.200 0.072 0.000 2.058 109 E HA -0.210 4.140 4.350 -0.001 0.000 0.194 109 E C 2.431 179.053 176.600 0.037 0.000 0.997 109 E CA 1.752 58.180 56.400 0.047 0.000 0.801 109 E CB -0.280 29.429 29.700 0.014 0.000 0.746 109 E HN 0.540 nan 8.360 nan 0.000 0.450 110 S N 0.302 115.978 115.700 -0.041 0.000 2.356 110 S HA -0.135 4.335 4.470 -0.001 0.000 0.223 110 S C 1.687 176.306 174.600 0.031 0.000 1.032 110 S CA 0.984 59.132 58.200 -0.086 0.000 1.005 110 S CB -0.321 62.722 63.200 -0.262 0.000 0.867 110 S HN 0.157 nan 8.310 nan 0.000 0.449 111 F N 1.888 121.881 119.950 0.072 0.000 2.065 111 F HA -0.110 4.417 4.527 -0.001 0.000 0.298 111 F C 2.206 178.121 175.800 0.193 0.000 1.112 111 F CA 0.535 58.624 58.000 0.149 0.000 1.212 111 F CB -0.773 38.286 39.000 0.098 0.000 0.975 111 F HN 0.160 nan 8.300 nan 0.000 0.476 112 I N 0.064 120.824 120.570 0.317 0.000 2.264 112 I HA -0.315 3.855 4.170 -0.001 0.000 0.248 112 I C 1.982 178.199 176.117 0.167 0.000 1.111 112 I CA 1.350 62.767 61.300 0.196 0.000 1.382 112 I CB -1.160 36.918 38.000 0.130 0.000 1.060 112 I HN 0.198 nan 8.210 nan 0.000 0.418 113 N N 0.969 119.768 118.700 0.165 0.000 2.104 113 N HA -0.223 4.516 4.740 -0.001 0.000 0.190 113 N C 1.765 177.404 175.510 0.215 0.000 1.024 113 N CA 1.155 54.292 53.050 0.146 0.000 0.853 113 N CB -0.683 37.862 38.487 0.097 0.000 1.008 113 N HN 0.297 nan 8.380 nan 0.000 0.424 114 F N 1.685 121.714 119.950 0.133 0.000 2.069 114 F HA -0.068 4.459 4.527 -0.001 0.000 0.298 114 F C 1.974 177.858 175.800 0.140 0.000 1.113 114 F CA 1.196 59.296 58.000 0.166 0.000 1.214 114 F CB -0.527 38.616 39.000 0.238 0.000 0.978 114 F HN -0.048 nan 8.300 nan 0.000 0.474 115 L N -0.547 120.650 121.223 -0.043 0.000 2.083 115 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 115 L C 2.332 179.136 176.870 -0.110 0.000 1.083 115 L CA 1.720 56.458 54.840 -0.171 0.000 0.752 115 L CB -1.399 40.655 42.059 -0.009 0.000 0.899 115 L HN 0.147 nan 8.230 nan 0.000 0.433 116 T N 0.478 115.021 114.554 -0.019 0.000 2.720 116 T HA -0.206 4.144 4.350 -0.001 0.000 0.268 116 T C 1.857 176.540 174.700 -0.028 0.000 1.037 116 T CA 1.515 63.610 62.100 -0.008 0.000 1.144 116 T CB -0.270 68.616 68.868 0.030 0.000 0.864 116 T HN 0.147 nan 8.240 nan 0.000 0.444 117 L N 0.876 122.093 121.223 -0.010 0.000 2.046 117 L HA 0.074 4.414 4.340 -0.001 0.000 0.208 117 L C 2.139 178.996 176.870 -0.021 0.000 1.077 117 L CA 1.528 56.376 54.840 0.012 0.000 0.747 117 L CB -0.628 41.494 42.059 0.104 0.000 0.896 117 L HN 0.242 nan 8.230 nan 0.000 0.432 118 L N -0.803 120.332 121.223 -0.147 0.000 2.131 118 L HA -0.234 4.106 4.340 -0.001 0.000 0.210 118 L C 2.638 179.468 176.870 -0.067 0.000 1.092 118 L CA 1.605 56.360 54.840 -0.141 0.000 0.759 118 L CB -0.566 41.297 42.059 -0.326 0.000 0.903 118 L HN 0.500 nan 8.230 nan 0.000 0.435 119 Q N 0.110 119.861 119.800 -0.082 0.000 2.079 119 Q HA -0.218 4.122 4.340 -0.001 0.000 0.200 119 Q C 1.666 177.629 176.000 -0.062 0.000 0.974 119 Q CA 1.612 57.380 55.803 -0.059 0.000 0.840 119 Q CB 0.142 28.849 28.738 -0.051 0.000 0.898 119 Q HN 0.408 nan 8.270 nan 0.000 0.430 120 D N -0.336 120.007 120.400 -0.096 0.000 2.149 120 D HA -0.175 4.465 4.640 -0.001 0.000 0.198 120 D C 0.803 176.937 176.300 -0.277 0.000 0.990 120 D CA 1.210 55.094 54.000 -0.193 0.000 0.839 120 D CB -0.145 40.497 40.800 -0.263 0.000 0.948 120 D HN 0.422 nan 8.370 nan 0.000 0.460 121 Y N 0.195 120.461 120.300 -0.056 0.000 2.470 121 Y HA 0.106 4.656 4.550 -0.001 0.000 0.284 121 Y C 0.385 176.256 175.900 -0.049 0.000 1.188 121 Y CA -0.109 57.962 58.100 -0.048 0.000 1.269 121 Y CB 0.084 38.503 38.460 -0.068 0.000 1.094 121 Y HN -0.208 nan 8.280 nan 0.000 0.518 122 K N -0.097 120.329 120.400 0.044 0.000 3.071 122 K HA -0.239 4.080 4.320 -0.001 0.000 0.265 122 K C 0.273 176.875 176.600 0.003 0.000 1.060 122 K CA 0.484 56.779 56.287 0.012 0.000 0.767 122 K CB -1.742 30.765 32.500 0.012 0.000 1.241 122 K HN 0.451 nan 8.250 nan 0.000 0.486 123 L N -0.375 120.846 121.223 -0.003 0.000 2.731 123 L HA 0.157 4.497 4.340 -0.001 0.000 0.240 123 L C 0.444 177.267 176.870 -0.079 0.000 1.120 123 L CA -0.505 54.311 54.840 -0.040 0.000 0.913 123 L CB 0.303 42.343 42.059 -0.031 0.000 1.213 123 L HN 0.148 nan 8.230 nan 0.000 0.515 124 L N 1.524 122.705 121.223 -0.069 0.000 2.418 124 L HA 0.088 4.428 4.340 -0.001 0.000 0.274 124 L C 0.552 177.380 176.870 -0.070 0.000 1.135 124 L CA 0.344 55.140 54.840 -0.072 0.000 0.870 124 L CB 0.163 42.183 42.059 -0.065 0.000 1.154 124 L HN 0.017 nan 8.230 nan 0.000 0.462 125 D N 6.649 127.007 120.400 -0.070 0.000 2.533 125 D HA -0.044 4.595 4.640 -0.001 0.000 0.236 125 D C -1.701 174.589 176.300 -0.017 0.000 1.137 125 D CA -0.860 53.103 54.000 -0.061 0.000 0.867 125 D CB 1.597 42.423 40.800 0.043 0.000 1.170 125 D HN 0.419 nan 8.370 nan 0.000 0.474 126 P HA -0.138 nan 4.420 nan 0.000 0.216 126 P C 1.597 178.898 177.300 0.003 0.000 1.150 126 P CA 0.703 63.797 63.100 -0.010 0.000 0.837 126 P CB 0.132 31.826 31.700 -0.011 0.000 0.786 127 L N -0.727 120.505 121.223 0.015 0.000 1.988 127 L HA -0.143 4.197 4.340 -0.001 0.000 0.207 127 L C 2.106 178.987 176.870 0.018 0.000 1.071 127 L CA 1.666 56.518 54.840 0.020 0.000 0.744 127 L CB -1.005 41.072 42.059 0.030 0.000 0.893 127 L HN -0.216 nan 8.230 nan 0.000 0.433 128 V N 0.929 120.860 119.914 0.028 0.000 2.278 128 V HA -0.329 3.791 4.120 -0.001 0.000 0.251 128 V C 2.705 178.805 176.094 0.009 0.000 1.062 128 V CA 2.070 64.383 62.300 0.022 0.000 1.038 128 V CB -1.926 29.920 31.823 0.038 0.000 0.646 128 V HN 0.723 nan 8.190 nan 0.000 0.447 129 G N -1.036 107.765 108.800 0.002 0.000 2.440 129 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 129 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 129 G C 1.508 176.407 174.900 -0.001 0.000 1.154 129 G CA 0.894 45.990 45.100 -0.006 0.000 0.767 129 G HN 0.571 nan 8.290 nan 0.000 0.552 130 E N 0.051 120.253 120.200 0.002 0.000 2.285 130 E HA -0.033 4.316 4.350 -0.001 0.000 0.194 130 E C 2.453 179.056 176.600 0.006 0.000 0.997 130 E CA 0.338 56.739 56.400 0.003 0.000 0.845 130 E CB 0.078 29.780 29.700 0.004 0.000 0.782 130 E HN 0.326 nan 8.360 nan 0.000 0.491 131 K N 0.701 121.105 120.400 0.006 0.000 2.062 131 K HA -0.118 4.202 4.320 -0.001 0.000 0.205 131 K C 2.283 178.890 176.600 0.012 0.000 1.051 131 K CA 0.422 56.714 56.287 0.007 0.000 0.941 131 K CB -0.434 32.069 32.500 0.004 0.000 0.719 131 K HN 0.092 nan 8.250 nan 0.000 0.440 132 L N 1.179 122.410 121.223 0.013 0.000 1.971 132 L HA -0.100 4.240 4.340 -0.001 0.000 0.215 132 L C 1.234 178.114 176.870 0.017 0.000 1.072 132 L CA 2.071 56.922 54.840 0.018 0.000 0.758 132 L CB -1.094 40.973 42.059 0.013 0.000 0.889 132 L HN 0.141 nan 8.230 nan 0.000 0.433 152 N N 1.506 120.200 118.700 -0.011 0.000 2.326 152 N HA 0.010 4.750 4.740 -0.001 0.000 0.239 152 N C 0.414 175.908 175.510 -0.027 0.000 1.301 152 N CA 0.205 53.241 53.050 -0.022 0.000 0.909 152 N CB 0.265 38.749 38.487 -0.005 0.000 1.156 152 N HN 0.575 nan 8.380 nan 0.000 0.462 153 N N -0.785 117.885 118.700 -0.051 0.000 2.272 153 N HA -0.196 4.544 4.740 -0.001 0.000 0.185 153 N C 1.295 176.820 175.510 0.025 0.000 1.014 153 N CA 0.713 53.733 53.050 -0.050 0.000 0.870 153 N CB -0.027 38.401 38.487 -0.098 0.000 0.975 153 N HN 0.613 nan 8.380 nan 0.000 0.433 154 K N 1.284 121.701 120.400 0.029 0.000 2.001 154 K HA -0.140 4.180 4.320 -0.001 0.000 0.208 154 K C 0.979 177.606 176.600 0.045 0.000 1.048 154 K CA 1.390 57.702 56.287 0.041 0.000 0.932 154 K CB 0.124 32.644 32.500 0.032 0.000 0.715 154 K HN 0.068 nan 8.250 nan 0.000 0.437 155 D N 1.133 121.554 120.400 0.035 0.000 2.144 155 D HA -0.165 4.475 4.640 -0.001 0.000 0.199 155 D C 2.071 178.405 176.300 0.057 0.000 0.984 155 D CA 0.861 54.883 54.000 0.035 0.000 0.834 155 D CB -0.115 40.700 40.800 0.024 0.000 0.955 155 D HN 0.237 nan 8.370 nan 0.000 0.465 156 L N 0.517 121.790 121.223 0.083 0.000 2.056 156 L HA -0.145 4.195 4.340 -0.001 0.000 0.207 156 L C 2.541 179.550 176.870 0.231 0.000 1.078 156 L CA 0.880 55.820 54.840 0.168 0.000 0.749 156 L CB -0.161 42.002 42.059 0.173 0.000 0.901 156 L HN -0.067 nan 8.230 nan 0.000 0.433 157 S N -0.433 115.396 115.700 0.216 0.000 2.383 157 S HA -0.107 4.362 4.470 -0.001 0.000 0.227 157 S C 1.923 176.539 174.600 0.027 0.000 1.026 157 S CA 1.103 59.404 58.200 0.168 0.000 0.981 157 S CB -0.414 62.878 63.200 0.152 0.000 0.818 157 S HN 0.619 nan 8.310 nan 0.000 0.472 158 G N 1.370 110.190 108.800 0.033 0.000 2.433 158 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.216 158 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.216 158 G C 1.591 176.482 174.900 -0.016 0.000 1.186 158 G CA 0.922 46.026 45.100 0.007 0.000 0.779 158 G HN 0.567 nan 8.290 nan 0.000 0.543 159 A N 0.252 123.068 122.820 -0.006 0.000 1.940 159 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 159 A C 2.319 179.856 177.584 -0.078 0.000 1.176 159 A CA 2.351 54.376 52.037 -0.020 0.000 0.631 159 A CB -0.502 18.505 19.000 0.010 0.000 0.814 159 A HN 0.447 nan 8.150 nan 0.000 0.446 160 Q N -0.733 118.967 119.800 -0.167 0.000 2.050 160 Q HA -0.147 4.193 4.340 -0.001 0.000 0.202 160 Q C 1.842 177.704 176.000 -0.231 0.000 0.980 160 Q CA 1.726 57.316 55.803 -0.355 0.000 0.840 160 Q CB -0.522 27.663 28.738 -0.922 0.000 0.898 160 Q HN 0.430 nan 8.270 nan 0.000 0.424 161 L N 0.611 121.737 121.223 -0.162 0.000 2.013 161 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 161 L C 1.919 178.757 176.870 -0.054 0.000 1.073 161 L CA 2.034 56.820 54.840 -0.091 0.000 0.753 161 L CB -0.481 41.547 42.059 -0.052 0.000 0.890 161 L HN 0.197 nan 8.230 nan 0.000 0.432 162 K N -1.469 118.904 120.400 -0.045 0.000 2.103 162 K HA -0.065 4.255 4.320 -0.001 0.000 0.204 162 K C 2.150 178.743 176.600 -0.011 0.000 1.052 162 K CA 0.909 57.185 56.287 -0.019 0.000 0.945 162 K CB -0.086 32.405 32.500 -0.014 0.000 0.722 162 K HN 0.255 nan 8.250 nan 0.000 0.443 163 R N 0.989 121.469 120.500 -0.033 0.000 2.081 163 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 163 R C 2.006 178.301 176.300 -0.008 0.000 1.131 163 R CA 1.360 57.443 56.100 -0.028 0.000 0.960 163 R CB -0.120 30.146 30.300 -0.055 0.000 0.856 163 R HN 0.069 nan 8.270 nan 0.000 0.436 164 K N 0.645 121.031 120.400 -0.023 0.000 2.442 164 K HA -0.149 4.171 4.320 -0.001 0.000 0.198 164 K C 1.550 178.253 176.600 0.171 0.000 1.042 164 K CA 1.287 57.587 56.287 0.022 0.000 0.958 164 K CB 0.156 32.642 32.500 -0.023 0.000 0.766 164 K HN 0.402 nan 8.250 nan 0.000 0.474 165 E N -0.148 120.137 120.200 0.141 0.000 2.526 165 E HA 0.057 4.406 4.350 -0.001 0.000 0.208 165 E C -0.449 176.247 176.600 0.160 0.000 0.997 165 E CA -0.269 56.225 56.400 0.157 0.000 0.961 165 E CB 0.326 30.049 29.700 0.038 0.000 1.030 165 E HN -0.063 nan 8.360 nan 0.000 0.483 166 K N 1.349 121.842 120.400 0.155 0.000 2.489 166 K HA 0.024 4.344 4.320 -0.001 0.000 0.278 166 K C 1.036 177.783 176.600 0.244 0.000 1.000 166 K CA -0.207 56.159 56.287 0.133 0.000 1.012 166 K CB 0.939 33.483 32.500 0.075 0.000 0.903 166 K HN 0.136 nan 8.250 nan 0.000 0.485 167 I N 3.092 123.762 120.570 0.167 0.000 2.233 167 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 167 I C 2.433 178.681 176.117 0.218 0.000 1.093 167 I CA 1.409 62.827 61.300 0.197 0.000 1.380 167 I CB -1.081 36.964 38.000 0.074 0.000 1.067 167 I HN 0.767 nan 8.210 nan 0.000 0.413 168 E N 1.770 122.042 120.200 0.121 0.000 2.136 168 E HA -0.306 4.044 4.350 -0.001 0.000 0.208 168 E C 2.353 178.989 176.600 0.061 0.000 1.035 168 E CA 1.898 58.344 56.400 0.076 0.000 0.838 168 E CB -1.043 28.683 29.700 0.045 0.000 0.748 168 E HN 0.524 nan 8.360 nan 0.000 0.459 169 L N -0.224 121.015 121.223 0.028 0.000 1.989 169 L HA -0.187 4.153 4.340 -0.001 0.000 0.211 169 L C 2.458 179.246 176.870 -0.138 0.000 1.071 169 L CA 1.790 56.562 54.840 -0.115 0.000 0.749 169 L CB -0.234 41.654 42.059 -0.284 0.000 0.890 169 L HN 0.121 nan 8.230 nan 0.000 0.431 170 F N -0.021 119.931 119.950 0.003 0.000 2.206 170 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 170 F C 2.728 178.529 175.800 0.002 0.000 1.090 170 F CA 1.384 59.386 58.000 0.004 0.000 1.323 170 F CB -0.520 38.479 39.000 -0.001 0.000 1.028 170 F HN 0.223 nan 8.300 nan 0.000 0.492 171 Q N 1.018 120.937 119.800 0.198 0.000 2.050 171 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 171 Q C 2.286 178.325 176.000 0.065 0.000 0.980 171 Q CA 1.732 57.599 55.803 0.107 0.000 0.840 171 Q CB -0.286 28.501 28.738 0.082 0.000 0.898 171 Q HN 0.286 nan 8.270 nan 0.000 0.424 172 R N -0.439 120.089 120.500 0.047 0.000 2.066 172 R HA -0.104 4.235 4.340 -0.001 0.000 0.232 172 R C 1.863 178.163 176.300 0.001 0.000 1.131 172 R CA 1.564 57.676 56.100 0.020 0.000 0.955 172 R CB -0.190 30.114 30.300 0.008 0.000 0.851 172 R HN 0.374 nan 8.270 nan 0.000 0.432 173 N N 0.994 119.692 118.700 -0.002 0.000 2.061 173 N HA -0.222 4.518 4.740 -0.001 0.000 0.193 173 N C 1.495 177.012 175.510 0.012 0.000 1.030 173 N CA 1.288 54.344 53.050 0.010 0.000 0.856 173 N CB -0.280 38.208 38.487 0.001 0.000 1.023 173 N HN 0.241 nan 8.380 nan 0.000 0.424 174 K N 1.124 121.545 120.400 0.035 0.000 2.001 174 K HA -0.181 4.138 4.320 -0.001 0.000 0.214 174 K C 1.765 178.364 176.600 -0.002 0.000 1.050 174 K CA 1.571 57.872 56.287 0.023 0.000 0.934 174 K CB -0.109 32.416 32.500 0.043 0.000 0.718 174 K HN 0.199 nan 8.250 nan 0.000 0.443 175 E N 0.123 120.328 120.200 0.007 0.000 2.048 175 E HA -0.244 4.106 4.350 -0.001 0.000 0.202 175 E C 2.003 178.599 176.600 -0.008 0.000 1.021 175 E CA 1.966 58.369 56.400 0.006 0.000 0.825 175 E CB -0.128 29.585 29.700 0.022 0.000 0.756 175 E HN 0.271 nan 8.360 nan 0.000 0.454 176 I N 0.776 121.329 120.570 -0.028 0.000 2.226 176 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 176 I C 2.353 178.418 176.117 -0.086 0.000 1.100 176 I CA 1.179 62.443 61.300 -0.061 0.000 1.374 176 I CB -1.427 36.489 38.000 -0.141 0.000 1.057 176 I HN -0.021 nan 8.210 nan 0.000 0.413 177 S N 0.218 115.854 115.700 -0.105 0.000 2.370 177 S HA -0.237 4.232 4.470 -0.001 0.000 0.226 177 S C 2.179 176.754 174.600 -0.043 0.000 1.033 177 S CA 2.192 60.321 58.200 -0.118 0.000 1.011 177 S CB -0.501 62.641 63.200 -0.098 0.000 0.852 177 S HN 0.651 nan 8.310 nan 0.000 0.457 178 T N 1.002 115.534 114.554 -0.036 0.000 2.777 178 T HA -0.101 4.249 4.350 -0.001 0.000 0.266 178 T C 1.798 176.527 174.700 0.049 0.000 1.040 178 T CA 1.708 63.797 62.100 -0.018 0.000 1.141 178 T CB -0.280 68.554 68.868 -0.056 0.000 0.868 178 T HN 0.189 nan 8.240 nan 0.000 0.444 179 K N 0.710 121.125 120.400 0.025 0.000 2.044 179 K HA -0.002 4.318 4.320 -0.001 0.000 0.210 179 K C 2.274 178.890 176.600 0.028 0.000 1.049 179 K CA 1.572 57.877 56.287 0.029 0.000 0.927 179 K CB -0.920 31.597 32.500 0.028 0.000 0.713 179 K HN 0.471 nan 8.250 nan 0.000 0.443 180 L N -0.655 120.574 121.223 0.009 0.000 1.989 180 L HA -0.242 4.098 4.340 -0.001 0.000 0.211 180 L C 2.517 179.408 176.870 0.035 0.000 1.071 180 L CA 2.006 56.844 54.840 -0.002 0.000 0.749 180 L CB -0.611 41.411 42.059 -0.061 0.000 0.890 180 L HN 0.471 nan 8.230 nan 0.000 0.431 181 H N -0.940 118.105 119.070 -0.041 0.000 2.353 181 H HA -0.227 4.328 4.556 -0.001 0.000 0.298 181 H C 2.266 177.581 175.328 -0.021 0.000 1.103 181 H CA 2.409 58.442 56.048 -0.026 0.000 1.293 181 H CB -0.110 29.638 29.762 -0.023 0.000 1.372 181 H HN 0.381 nan 8.280 nan 0.000 0.501 182 C N -0.097 119.254 119.300 0.085 0.000 2.475 182 C HA 0.042 4.501 4.460 -0.001 0.000 0.279 182 C C 2.875 177.834 174.990 -0.052 0.000 1.322 182 C CA 0.377 59.406 59.018 0.018 0.000 1.734 182 C CB -0.929 26.857 27.740 0.076 0.000 2.005 182 C HN 0.564 nan 8.230 nan 0.000 0.495 183 L N 0.777 121.976 121.223 -0.040 0.000 2.046 183 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 183 L C 2.641 179.460 176.870 -0.086 0.000 1.077 183 L CA 1.650 56.451 54.840 -0.064 0.000 0.747 183 L CB -0.614 41.416 42.059 -0.048 0.000 0.896 183 L HN 0.403 nan 8.230 nan 0.000 0.432 184 E N -0.160 119.991 120.200 -0.080 0.000 2.110 184 E HA -0.220 4.129 4.350 -0.001 0.000 0.193 184 E C 2.290 178.829 176.600 -0.100 0.000 0.988 184 E CA 1.054 57.406 56.400 -0.080 0.000 0.804 184 E CB -0.023 29.632 29.700 -0.075 0.000 0.745 184 E HN 0.455 nan 8.360 nan 0.000 0.458 185 L N 0.421 121.558 121.223 -0.143 0.000 2.131 185 L HA -0.109 4.231 4.340 -0.001 0.000 0.206 185 L C 2.162 178.980 176.870 -0.085 0.000 1.087 185 L CA 0.893 55.656 54.840 -0.129 0.000 0.767 185 L CB -0.213 41.737 42.059 -0.182 0.000 0.917 185 L HN 0.097 nan 8.230 nan 0.000 0.441 186 E N 0.010 120.150 120.200 -0.099 0.000 2.204 186 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 186 E C 2.034 178.517 176.600 -0.195 0.000 0.989 186 E CA 0.780 57.105 56.400 -0.124 0.000 0.824 186 E CB 0.028 29.644 29.700 -0.140 0.000 0.756 186 E HN 0.237 nan 8.360 nan 0.000 0.477 187 L N 1.515 122.647 121.223 -0.151 0.000 2.044 187 L HA -0.124 4.215 4.340 -0.001 0.000 0.205 187 L C 2.172 179.097 176.870 0.093 0.000 1.075 187 L CA 1.787 56.572 54.840 -0.092 0.000 0.747 187 L CB -0.223 41.793 42.059 -0.073 0.000 0.903 187 L HN -0.131 nan 8.230 nan 0.000 0.435 188 K N -0.376 120.041 120.400 0.029 0.000 2.057 188 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 188 K C 0.730 177.363 176.600 0.054 0.000 1.050 188 K CA 0.499 56.809 56.287 0.039 0.000 0.935 188 K CB -0.185 32.314 32.500 -0.002 0.000 0.715 188 K HN 0.301 nan 8.250 nan 0.000 0.439 189 N N 2.104 120.832 118.700 0.046 0.000 2.406 189 N HA -0.085 4.655 4.740 -0.001 0.000 0.269 189 N C -0.941 174.631 175.510 0.103 0.000 1.210 189 N CA 0.526 53.601 53.050 0.042 0.000 0.966 189 N CB 0.090 38.586 38.487 0.014 0.000 1.293 189 N HN 0.147 nan 8.380 nan 0.000 0.491 190 N N 2.920 121.644 118.700 0.039 0.000 2.581 190 N HA 0.105 4.845 4.740 -0.001 0.000 0.274 190 N C -0.404 175.047 175.510 -0.099 0.000 1.629 190 N CA -0.352 52.680 53.050 -0.030 0.000 0.884 190 N CB 0.306 38.736 38.487 -0.095 0.000 1.423 190 N HN 0.296 nan 8.380 nan 0.000 0.507 191 D N 0.325 120.677 120.400 -0.080 0.000 2.182 191 D HA -0.173 4.466 4.640 -0.001 0.000 0.201 191 D C 1.645 177.871 176.300 -0.123 0.000 0.986 191 D CA 1.079 55.030 54.000 -0.082 0.000 0.847 191 D CB 0.256 41.019 40.800 -0.063 0.000 0.942 191 D HN 0.633 nan 8.370 nan 0.000 0.467 192 E N 0.777 120.853 120.200 -0.206 0.000 2.482 192 E HA -0.143 4.206 4.350 -0.001 0.000 0.196 192 E C -0.132 176.311 176.600 -0.261 0.000 1.047 192 E CA 0.427 56.640 56.400 -0.311 0.000 0.869 192 E CB -0.323 28.980 29.700 -0.661 0.000 0.836 192 E HN 0.086 nan 8.360 nan 0.000 0.520 193 D N 1.502 121.775 120.400 -0.212 0.000 2.689 193 D HA -0.173 4.467 4.640 -0.001 0.000 0.237 193 D C -0.578 175.674 176.300 -0.080 0.000 1.148 193 D CA 0.810 54.725 54.000 -0.141 0.000 0.656 193 D CB -1.895 38.863 40.800 -0.070 0.000 1.050 193 D HN 0.578 nan 8.370 nan 0.000 0.426 194 H N 0.137 119.045 119.070 -0.270 0.000 2.546 194 H HA 0.114 4.670 4.556 -0.001 0.000 0.365 194 H C 0.815 175.981 175.328 -0.269 0.000 1.220 194 H CA -0.691 55.221 56.048 -0.227 0.000 1.386 194 H CB 0.900 30.573 29.762 -0.147 0.000 1.510 194 H HN -0.014 nan 8.280 nan 0.000 0.591 195 D N 0.809 121.214 120.400 0.009 0.000 2.358 195 D HA -0.068 4.572 4.640 -0.001 0.000 0.258 195 D C -0.120 176.254 176.300 0.124 0.000 1.223 195 D CA 0.167 54.172 54.000 0.008 0.000 0.886 195 D CB 0.384 41.183 40.800 -0.002 0.000 1.120 195 D HN 0.550 nan 8.370 nan 0.000 0.482 196 H N 3.073 122.147 119.070 0.008 0.000 2.507 196 H HA 0.110 4.665 4.556 -0.001 0.000 0.294 196 H C 0.574 175.871 175.328 -0.052 0.000 1.064 196 H CA -0.469 55.571 56.048 -0.014 0.000 1.138 196 H CB 0.468 30.220 29.762 -0.017 0.000 1.515 196 H HN 0.471 nan 8.280 nan 0.000 0.547 197 D N 0.638 121.075 120.400 0.062 0.000 2.123 197 D HA -0.148 4.492 4.640 -0.001 0.000 0.196 197 D C 1.692 177.964 176.300 -0.045 0.000 0.992 197 D CA 1.094 55.087 54.000 -0.011 0.000 0.833 197 D CB 0.243 41.037 40.800 -0.010 0.000 0.954 197 D HN 0.539 nan 8.370 nan 0.000 0.455 198 E N 0.090 120.275 120.200 -0.025 0.000 2.110 198 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 198 E C 2.319 178.872 176.600 -0.079 0.000 0.988 198 E CA 0.428 56.801 56.400 -0.045 0.000 0.804 198 E CB -0.050 29.633 29.700 -0.028 0.000 0.745 198 E HN 0.259 nan 8.360 nan 0.000 0.458 199 L N 0.280 121.445 121.223 -0.098 0.000 2.072 199 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 199 L C 2.412 179.174 176.870 -0.181 0.000 1.079 199 L CA 0.305 55.055 54.840 -0.150 0.000 0.752 199 L CB -0.221 41.693 42.059 -0.243 0.000 0.906 199 L HN 0.184 nan 8.230 nan 0.000 0.436 200 L N 0.164 121.264 121.223 -0.204 0.000 2.012 200 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 200 L C 2.727 179.285 176.870 -0.520 0.000 1.073 200 L CA 1.815 56.430 54.840 -0.376 0.000 0.748 200 L CB -0.549 41.297 42.059 -0.355 0.000 0.891 200 L HN 0.134 nan 8.230 nan 0.000 0.431 201 R N -0.604 119.707 120.500 -0.315 0.000 2.081 201 R HA -0.228 4.112 4.340 -0.001 0.000 0.235 201 R C 2.359 178.591 176.300 -0.114 0.000 1.131 201 R CA 1.826 57.808 56.100 -0.196 0.000 0.960 201 R CB -0.321 29.922 30.300 -0.095 0.000 0.856 201 R HN 0.582 nan 8.270 nan 0.000 0.436 202 E N 0.070 120.205 120.200 -0.108 0.000 2.118 202 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 202 E C 1.894 178.464 176.600 -0.049 0.000 0.992 202 E CA 1.125 57.486 56.400 -0.065 0.000 0.804 202 E CB -0.040 29.619 29.700 -0.068 0.000 0.741 202 E HN 0.242 nan 8.360 nan 0.000 0.458 203 L N 0.198 121.364 121.223 -0.095 0.000 1.994 203 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 203 L C 1.980 178.902 176.870 0.085 0.000 1.071 203 L CA 1.749 56.562 54.840 -0.044 0.000 0.745 203 L CB -0.847 41.150 42.059 -0.103 0.000 0.892 203 L HN 0.209 nan 8.230 nan 0.000 0.431 204 Y N -0.157 120.118 120.300 -0.041 0.000 2.165 204 Y HA -0.129 4.421 4.550 -0.000 0.000 0.286 204 Y C 1.734 177.597 175.900 -0.061 0.000 1.155 204 Y CA 0.095 58.167 58.100 -0.047 0.000 1.164 204 Y CB -1.097 37.339 38.460 -0.040 0.000 0.978 204 Y HN 0.091 nan 8.280 nan 0.000 0.513 208 L N 0.871 121.921 121.223 -0.288 0.000 2.093 208 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 208 L C 2.390 179.306 176.870 0.077 0.000 1.085 208 L CA 1.777 56.586 54.840 -0.052 0.000 0.755 208 L CB -0.519 41.600 42.059 0.099 0.000 0.904 208 L HN 0.282 nan 8.230 nan 0.000 0.435 209 H N -0.288 118.755 119.070 -0.046 0.000 2.319 209 H HA -0.268 4.287 4.556 -0.001 0.000 0.299 209 H C 2.298 177.646 175.328 0.033 0.000 1.092 209 H CA 2.323 58.366 56.048 -0.008 0.000 1.302 209 H CB -0.236 29.521 29.762 -0.009 0.000 1.373 209 H HN 0.365 nan 8.280 nan 0.000 0.497 210 H N -0.315 118.631 119.070 -0.205 0.000 2.319 210 H HA -0.147 4.408 4.556 -0.000 0.000 0.299 210 H C 1.813 177.136 175.328 -0.008 0.000 1.092 210 H CA 2.166 58.098 56.048 -0.193 0.000 1.302 210 H CB -0.730 28.922 29.762 -0.182 0.000 1.373 210 H HN 0.290 nan 8.280 nan 0.000 0.497 211 F N 0.810 120.534 119.950 -0.375 0.000 2.171 211 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 211 F C 3.037 178.658 175.800 -0.298 0.000 1.090 211 F CA 1.346 58.918 58.000 -0.714 0.000 1.293 211 F CB -1.389 36.959 39.000 -1.087 0.000 1.013 211 F HN 0.418 nan 8.300 nan 0.000 0.486 212 S N 0.134 115.956 115.700 0.202 0.000 2.399 212 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 212 S C 2.079 176.722 174.600 0.071 0.000 1.022 212 S CA 1.001 59.324 58.200 0.205 0.000 0.983 212 S CB -0.946 62.327 63.200 0.122 0.000 0.803 212 S HN 0.403 nan 8.310 nan 0.000 0.480 213 L N 1.310 122.526 121.223 -0.011 0.000 2.044 213 L HA -0.015 4.325 4.340 -0.001 0.000 0.205 213 L C 2.736 179.559 176.870 -0.078 0.000 1.075 213 L CA 1.720 56.530 54.840 -0.050 0.000 0.747 213 L CB -0.778 41.234 42.059 -0.079 0.000 0.903 213 L HN 0.310 nan 8.230 nan 0.000 0.435 214 D N -0.465 119.867 120.400 -0.113 0.000 2.178 214 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 214 D C 1.998 178.215 176.300 -0.137 0.000 0.980 214 D CA 1.442 55.377 54.000 -0.108 0.000 0.842 214 D CB 0.191 40.924 40.800 -0.110 0.000 0.948 214 D HN 0.113 nan 8.370 nan 0.000 0.472 215 T N 0.298 114.800 114.554 -0.087 0.000 2.708 215 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 215 T C 1.854 176.380 174.700 -0.290 0.000 1.037 215 T CA 0.532 62.482 62.100 -0.251 0.000 1.146 215 T CB -0.108 68.865 68.868 0.176 0.000 0.865 215 T HN 0.130 nan 8.240 nan 0.000 0.435 216 I N 2.381 122.881 120.570 -0.117 0.000 2.163 216 I HA -0.176 3.994 4.170 -0.001 0.000 0.243 216 I C 2.480 178.522 176.117 -0.124 0.000 1.085 216 I CA 1.103 62.349 61.300 -0.090 0.000 1.347 216 I CB -1.247 36.729 38.000 -0.040 0.000 1.044 216 I HN 0.321 nan 8.210 nan 0.000 0.408 217 N N 1.749 120.366 118.700 -0.139 0.000 2.011 217 N HA -0.255 4.485 4.740 -0.001 0.000 0.199 217 N C 1.403 176.814 175.510 -0.165 0.000 1.047 217 N CA 2.136 55.101 53.050 -0.142 0.000 0.863 217 N CB -0.325 38.078 38.487 -0.140 0.000 1.056 217 N HN 0.335 nan 8.380 nan 0.000 0.427 218 N N 0.924 119.457 118.700 -0.278 0.000 2.205 218 N HA -0.082 4.657 4.740 -0.001 0.000 0.186 218 N C 1.962 177.323 175.510 -0.250 0.000 1.015 218 N CA 0.603 53.455 53.050 -0.329 0.000 0.862 218 N CB -0.354 37.704 38.487 -0.715 0.000 0.986 218 N HN 0.444 nan 8.380 nan 0.000 0.429 219 I N 1.386 121.791 120.570 -0.275 0.000 2.202 219 I HA -0.201 3.969 4.170 -0.001 0.000 0.242 219 I C 2.105 178.220 176.117 -0.002 0.000 1.091 219 I CA 1.035 62.285 61.300 -0.083 0.000 1.368 219 I CB -0.119 37.852 38.000 -0.048 0.000 1.058 219 I HN 0.153 nan 8.210 nan 0.000 0.410 220 E N 0.218 120.405 120.200 -0.022 0.000 2.038 220 E HA -0.324 4.025 4.350 -0.001 0.000 0.195 220 E C 2.091 178.736 176.600 0.074 0.000 1.000 220 E CA 1.432 57.842 56.400 0.018 0.000 0.803 220 E CB -0.191 29.499 29.700 -0.017 0.000 0.750 220 E HN 0.355 nan 8.360 nan 0.000 0.448 221 Q N 1.288 121.119 119.800 0.052 0.000 2.077 221 Q HA -0.190 4.150 4.340 -0.001 0.000 0.206 221 Q C 1.706 177.825 176.000 0.198 0.000 0.989 221 Q CA 1.819 57.702 55.803 0.133 0.000 0.853 221 Q CB -0.152 28.630 28.738 0.073 0.000 0.907 221 Q HN 0.119 nan 8.270 nan 0.000 0.418 222 N N -0.575 118.201 118.700 0.126 0.000 2.142 222 N HA -0.069 4.671 4.740 -0.001 0.000 0.186 222 N C 1.599 177.168 175.510 0.099 0.000 1.023 222 N CA 1.153 54.275 53.050 0.120 0.000 0.852 222 N CB -0.276 38.296 38.487 0.142 0.000 0.998 222 N HN 0.258 nan 8.380 nan 0.000 0.424 223 L N -0.366 120.919 121.223 0.102 0.000 2.046 223 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 223 L C 2.142 179.062 176.870 0.083 0.000 1.077 223 L CA 1.013 55.901 54.840 0.080 0.000 0.747 223 L CB -0.472 41.633 42.059 0.076 0.000 0.896 223 L HN 0.122 nan 8.230 nan 0.000 0.432 224 F N 1.355 121.303 119.950 -0.002 0.000 2.046 224 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 224 F C 2.385 178.174 175.800 -0.017 0.000 1.123 224 F CA 1.965 59.957 58.000 -0.013 0.000 1.199 224 F CB -0.444 38.551 39.000 -0.009 0.000 0.972 224 F HN 0.035 nan 8.300 nan 0.000 0.474 225 E N -0.537 119.454 120.200 -0.347 0.000 2.118 225 E HA -0.282 4.067 4.350 -0.001 0.000 0.195 225 E C 2.409 178.856 176.600 -0.256 0.000 0.992 225 E CA 1.420 57.577 56.400 -0.405 0.000 0.804 225 E CB -0.646 28.997 29.700 -0.096 0.000 0.741 225 E HN 0.579 nan 8.360 nan 0.000 0.458 226 C N 1.232 120.454 119.300 -0.130 0.000 2.450 226 C HA -0.027 4.433 4.460 -0.001 0.000 0.279 226 C C 1.259 176.175 174.990 -0.124 0.000 1.335 226 C CA 0.080 59.049 59.018 -0.081 0.000 1.749 226 C CB -0.673 27.055 27.740 -0.018 0.000 1.963 226 C HN 0.287 nan 8.230 nan 0.000 0.501 230 S N 0.615 116.236 115.700 -0.132 0.000 2.382 230 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 230 S C 1.331 175.881 174.600 -0.084 0.000 1.027 230 S CA 2.075 60.230 58.200 -0.074 0.000 0.991 230 S CB -0.431 62.728 63.200 -0.067 0.000 0.823 230 S HN 0.377 nan 8.310 nan 0.000 0.469 231 N N 0.703 119.290 118.700 -0.188 0.000 2.036 231 N HA -0.105 4.634 4.740 -0.001 0.000 0.195 231 N C 1.361 176.832 175.510 -0.065 0.000 1.037 231 N CA 1.432 54.379 53.050 -0.172 0.000 0.855 231 N CB -0.379 37.941 38.487 -0.280 0.000 1.033 231 N HN 0.366 nan 8.380 nan 0.000 0.423 232 F N 0.776 120.709 119.950 -0.028 0.000 2.257 232 F HA -0.250 4.277 4.527 -0.001 0.000 0.302 232 F C 1.762 177.552 175.800 -0.016 0.000 1.056 232 F CA 0.519 58.506 58.000 -0.021 0.000 1.353 232 F CB -0.109 38.876 39.000 -0.025 0.000 1.064 232 F HN 0.114 nan 8.300 nan 0.000 0.520 233 L N -0.903 120.408 121.223 0.148 0.000 2.316 233 L HA 0.228 4.568 4.340 -0.001 0.000 0.207 233 L C 0.926 177.824 176.870 0.046 0.000 1.070 233 L CA 0.729 55.617 54.840 0.080 0.000 0.820 233 L CB -0.357 41.734 42.059 0.053 0.000 0.992 233 L HN -0.020 nan 8.230 nan 0.000 0.466 234 K N 0.000 120.417 120.400 0.028 0.000 2.780 234 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 234 K CA 0.000 56.295 56.287 0.013 0.000 0.838 234 K CB 0.000 32.504 32.500 0.007 0.000 1.064 234 K HN 0.000 nan 8.250 nan 0.000 0.543