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 2yr1_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNISPKAIKV RNIWIGGTEP CICAPVVGED DRKVLREAEE VCRKQPDLLE DATA SEQUENCE WRADFFRAID DQERVLATAN GLRNIAGEIP ILFTIRSERE GGQPIPLNEA DATA SEQUENCE EVRRLIEAIC RSGAIDLVDY ELAYGERIAD VRRMTEECSV WLVVSRHYFD DATA SEQUENCE GTPRKETLLA DMRQAERYGA DIAKVAVMPK SPEDVLVLLQ ATEEARRELA DATA SEQUENCE IPLITMAMGG LGAITRLAGW LFGSAVTFAV GNQSSAPGQI PIDDVRTVLS DATA SEQUENCE ILQTYSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.006 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 N N 2.809 121.502 118.700 -0.011 0.000 2.498 2 N HA 0.504 5.241 4.740 -0.004 0.000 0.287 2 N C 0.851 176.378 175.510 0.028 0.000 1.097 2 N CA -0.289 52.754 53.050 -0.012 0.000 0.973 2 N CB 1.646 40.104 38.487 -0.049 0.000 1.153 2 N HN 0.721 nan 8.380 nan 0.000 0.472 3 I N 0.195 120.801 120.570 0.060 0.000 2.226 3 I HA -0.191 3.976 4.170 -0.004 0.000 0.245 3 I C 0.683 176.840 176.117 0.066 0.000 1.100 3 I CA 1.200 62.558 61.300 0.097 0.000 1.374 3 I CB -0.014 38.072 38.000 0.143 0.000 1.057 3 I HN 0.285 nan 8.210 nan 0.000 0.413 4 S N -0.181 115.550 115.700 0.052 0.000 2.578 4 S HA 0.309 4.777 4.470 -0.004 0.000 0.301 4 S C -1.748 172.870 174.600 0.029 0.000 1.091 4 S CA -1.068 57.160 58.200 0.047 0.000 1.032 4 S CB 1.783 65.017 63.200 0.056 0.000 1.064 4 S HN -0.145 nan 8.310 nan 0.000 0.508 5 P HA -0.026 nan 4.420 nan 0.000 0.215 5 P C -0.215 177.098 177.300 0.021 0.000 1.157 5 P CA 1.181 64.294 63.100 0.022 0.000 0.868 5 P CB 0.223 31.940 31.700 0.029 0.000 0.788 6 K N -0.329 120.096 120.400 0.042 0.000 2.521 6 K HA 0.554 4.872 4.320 -0.004 0.000 0.248 6 K C -0.712 175.942 176.600 0.089 0.000 0.978 6 K CA -0.661 55.662 56.287 0.059 0.000 0.947 6 K CB 1.534 34.082 32.500 0.079 0.000 1.165 6 K HN -0.047 nan 8.250 nan 0.000 0.445 7 A N 3.788 126.662 122.820 0.091 0.000 2.425 7 A HA 0.289 4.606 4.320 -0.004 0.000 0.242 7 A C -0.104 177.707 177.584 0.378 0.000 1.077 7 A CA -0.355 51.800 52.037 0.197 0.000 0.781 7 A CB 0.243 19.317 19.000 0.124 0.000 1.020 7 A HN 0.852 nan 8.150 nan 0.000 0.494 8 I N 0.729 121.439 120.570 0.233 0.000 2.493 8 I HA 0.475 4.643 4.170 -0.004 0.000 0.298 8 I C -0.284 175.620 176.117 -0.356 0.000 0.998 8 I CA -0.723 60.516 61.300 -0.102 0.000 1.137 8 I CB 1.459 39.150 38.000 -0.516 0.000 1.310 8 I HN 0.645 nan 8.210 nan 0.000 0.445 9 K N 7.047 127.027 120.400 -0.700 0.000 2.281 9 K HA 0.477 4.794 4.320 -0.004 0.000 0.272 9 K C -1.645 174.637 176.600 -0.530 0.000 1.048 9 K CA -0.539 55.118 56.287 -1.050 0.000 0.898 9 K CB 1.313 33.013 32.500 -1.334 0.000 1.128 9 K HN 0.550 nan 8.250 nan 0.000 0.460 10 V N 5.923 125.558 119.914 -0.464 0.000 2.334 10 V HA 0.304 4.421 4.120 -0.004 0.000 0.281 10 V C 0.144 176.153 176.094 -0.141 0.000 1.016 10 V CA -0.876 61.287 62.300 -0.229 0.000 0.832 10 V CB 0.978 32.625 31.823 -0.294 0.000 0.999 10 V HN 0.910 nan 8.190 nan 0.000 0.439 11 R N 3.835 124.306 120.500 -0.048 0.000 3.225 11 R HA -0.264 4.074 4.340 -0.004 0.000 0.245 11 R C 0.876 177.118 176.300 -0.097 0.000 0.928 11 R CA 0.773 56.844 56.100 -0.048 0.000 0.632 11 R CB -1.448 28.841 30.300 -0.017 0.000 1.038 11 R HN 0.953 nan 8.270 nan 0.000 0.461 12 N N -1.370 117.233 118.700 -0.162 0.000 2.936 12 N HA -0.183 4.555 4.740 -0.004 0.000 0.236 12 N C -0.285 175.113 175.510 -0.187 0.000 0.930 12 N CA 1.754 54.706 53.050 -0.164 0.000 0.966 12 N CB -0.295 38.150 38.487 -0.070 0.000 1.090 12 N HN 0.609 nan 8.380 nan 0.000 0.592 13 I N -0.074 120.363 120.570 -0.222 0.000 2.525 13 I HA 0.428 4.595 4.170 -0.004 0.000 0.301 13 I C -0.512 175.443 176.117 -0.269 0.000 0.992 13 I CA -0.882 60.328 61.300 -0.150 0.000 1.162 13 I CB 0.654 38.603 38.000 -0.086 0.000 1.332 13 I HN 0.098 nan 8.210 nan 0.000 0.458 14 W N 7.047 128.305 121.300 -0.070 0.000 2.469 14 W HA 0.552 5.211 4.660 -0.002 0.000 0.320 14 W C -0.651 175.809 176.519 -0.099 0.000 1.086 14 W CA -0.322 56.972 57.345 -0.086 0.000 1.211 14 W CB 1.252 30.675 29.460 -0.062 0.000 1.298 14 W HN 0.135 nan 8.180 nan 0.000 0.525 15 I N 3.608 124.250 120.570 0.119 0.000 2.355 15 I HA 0.427 4.594 4.170 -0.004 0.000 0.288 15 I C 0.881 177.049 176.117 0.085 0.000 0.999 15 I CA -0.316 61.007 61.300 0.038 0.000 1.163 15 I CB 1.253 39.203 38.000 -0.083 0.000 1.316 15 I HN 0.816 nan 8.210 nan 0.000 0.454 16 G N 3.915 112.764 108.800 0.082 0.000 2.144 16 G HA2 -0.169 3.789 3.960 -0.004 0.000 0.218 16 G HA3 -0.169 3.789 3.960 -0.004 0.000 0.218 16 G C 0.405 175.338 174.900 0.055 0.000 0.988 16 G CA -0.164 44.981 45.100 0.075 0.000 0.659 16 G HN 0.882 nan 8.290 nan 0.000 0.522 17 G N -0.899 107.933 108.800 0.053 0.000 2.582 17 G HA2 0.472 4.429 3.960 -0.004 0.000 0.232 17 G HA3 0.472 4.429 3.960 -0.004 0.000 0.232 17 G C 1.353 176.231 174.900 -0.037 0.000 1.458 17 G CA 1.093 46.165 45.100 -0.046 0.000 1.062 17 G HN 0.963 nan 8.290 nan 0.000 0.566 18 T N -1.503 113.004 114.554 -0.078 0.000 2.915 18 T HA -0.045 4.303 4.350 -0.004 0.000 0.269 18 T C 0.828 175.491 174.700 -0.061 0.000 1.071 18 T CA 1.606 63.676 62.100 -0.050 0.000 1.132 18 T CB -0.174 68.650 68.868 -0.074 0.000 0.878 18 T HN 0.365 nan 8.240 nan 0.000 0.479 19 E N 1.515 121.665 120.200 -0.082 0.000 2.191 19 E HA 0.464 4.811 4.350 -0.004 0.000 0.278 19 E C -2.706 173.792 176.600 -0.169 0.000 0.972 19 E CA -2.715 53.591 56.400 -0.155 0.000 0.804 19 E CB 1.574 31.204 29.700 -0.117 0.000 1.110 19 E HN 0.196 nan 8.360 nan 0.000 0.394 20 P HA 0.124 nan 4.420 nan 0.000 0.272 20 P C -0.906 176.301 177.300 -0.154 0.000 1.223 20 P CA -0.392 62.543 63.100 -0.274 0.000 0.784 20 P CB 0.686 32.019 31.700 -0.612 0.000 0.923 21 C N 2.740 122.001 119.300 -0.065 0.000 2.382 21 C HA 0.548 5.005 4.460 -0.004 0.000 0.327 21 C C 0.198 175.172 174.990 -0.028 0.000 1.250 21 C CA -0.333 58.660 59.018 -0.042 0.000 1.707 21 C CB -0.077 27.654 27.740 -0.014 0.000 2.272 21 C HN 0.452 nan 8.230 nan 0.000 0.506 22 I N 2.524 123.066 120.570 -0.047 0.000 2.404 22 I HA 0.407 4.574 4.170 -0.004 0.000 0.293 22 I C -0.090 175.971 176.117 -0.093 0.000 0.992 22 I CA -0.086 61.189 61.300 -0.043 0.000 1.149 22 I CB 1.201 39.177 38.000 -0.040 0.000 1.315 22 I HN 0.575 nan 8.210 nan 0.000 0.446 23 C N 6.064 125.262 119.300 -0.169 0.000 2.379 23 C HA 0.877 5.334 4.460 -0.004 0.000 0.323 23 C C 0.131 174.925 174.990 -0.327 0.000 1.262 23 C CA -0.140 58.678 59.018 -0.333 0.000 1.581 23 C CB 0.416 27.752 27.740 -0.673 0.000 2.221 23 C HN 0.874 nan 8.230 nan 0.000 0.497 24 A N 8.170 130.862 122.820 -0.214 0.000 2.331 24 A HA 0.901 5.219 4.320 -0.004 0.000 0.320 24 A C -2.763 174.761 177.584 -0.100 0.000 1.138 24 A CA -1.261 50.704 52.037 -0.121 0.000 0.790 24 A CB 1.230 20.193 19.000 -0.062 0.000 1.206 24 A HN 0.779 nan 8.150 nan 0.000 0.470 25 P HA 0.449 nan 4.420 nan 0.000 0.278 25 P C -0.835 176.480 177.300 0.025 0.000 1.258 25 P CA -0.297 62.818 63.100 0.025 0.000 0.811 25 P CB 1.516 33.272 31.700 0.094 0.000 1.063 26 V N 2.064 122.019 119.914 0.070 0.000 2.525 26 V HA 0.181 4.298 4.120 -0.004 0.000 0.299 26 V C 0.820 176.975 176.094 0.102 0.000 1.034 26 V CA -0.433 61.892 62.300 0.042 0.000 0.863 26 V CB 1.911 33.736 31.823 0.003 0.000 0.999 26 V HN 0.489 nan 8.190 nan 0.000 0.423 27 V N 1.660 121.555 119.914 -0.031 0.000 3.070 27 V HA 0.560 4.678 4.120 -0.004 0.000 0.345 27 V C 0.895 176.937 176.094 -0.086 0.000 1.403 27 V CA 0.112 62.317 62.300 -0.158 0.000 1.155 27 V CB 0.181 31.571 31.823 -0.722 0.000 1.140 27 V HN 0.765 nan 8.190 nan 0.000 0.505 28 G N 0.341 109.177 108.800 0.060 0.000 2.647 28 G HA2 0.157 4.115 3.960 -0.004 0.000 0.234 28 G HA3 0.157 4.115 3.960 -0.004 0.000 0.234 28 G C 0.588 175.644 174.900 0.260 0.000 1.252 28 G CA 0.449 45.615 45.100 0.110 0.000 0.846 28 G HN 0.414 nan 8.290 nan 0.000 0.589 29 E N -0.152 120.149 120.200 0.169 0.000 2.318 29 E HA 0.005 4.353 4.350 -0.004 0.000 0.193 29 E C 0.127 176.727 176.600 0.000 0.000 0.998 29 E CA 0.980 57.464 56.400 0.140 0.000 0.859 29 E CB 0.248 29.990 29.700 0.070 0.000 0.812 29 E HN 0.710 nan 8.360 nan 0.000 0.492 30 D N -1.953 118.477 120.400 0.050 0.000 2.643 30 D HA 0.007 4.645 4.640 -0.004 0.000 0.283 30 D C 0.451 176.889 176.300 0.230 0.000 1.242 30 D CA -0.435 53.519 54.000 -0.077 0.000 0.863 30 D CB 0.307 41.037 40.800 -0.118 0.000 1.382 30 D HN -0.220 nan 8.370 nan 0.000 0.444 31 D N -0.190 120.375 120.400 0.275 0.000 2.127 31 D HA -0.283 4.355 4.640 -0.004 0.000 0.190 31 D C 1.861 178.214 176.300 0.089 0.000 1.000 31 D CA 2.390 56.537 54.000 0.245 0.000 0.839 31 D CB 0.200 41.114 40.800 0.190 0.000 0.955 31 D HN 0.349 nan 8.370 nan 0.000 0.446 32 R N 0.259 120.791 120.500 0.054 0.000 2.083 32 R HA -0.103 4.234 4.340 -0.004 0.000 0.237 32 R C 2.173 178.478 176.300 0.009 0.000 1.137 32 R CA 1.765 57.876 56.100 0.018 0.000 0.951 32 R CB -0.075 30.232 30.300 0.011 0.000 0.851 32 R HN 0.175 nan 8.270 nan 0.000 0.434 33 K N -0.716 119.699 120.400 0.025 0.000 2.057 33 K HA -0.056 4.261 4.320 -0.004 0.000 0.206 33 K C 1.987 178.587 176.600 -0.001 0.000 1.050 33 K CA 1.446 57.742 56.287 0.015 0.000 0.935 33 K CB -0.080 32.437 32.500 0.028 0.000 0.715 33 K HN 0.011 nan 8.250 nan 0.000 0.439 34 V N 1.479 121.402 119.914 0.015 0.000 2.343 34 V HA -0.226 3.892 4.120 -0.004 0.000 0.247 34 V C 2.113 178.114 176.094 -0.156 0.000 1.051 34 V CA 1.411 63.656 62.300 -0.092 0.000 1.036 34 V CB -0.337 31.364 31.823 -0.203 0.000 0.654 34 V HN 0.191 nan 8.190 nan 0.000 0.451 35 L N -0.278 120.874 121.223 -0.118 0.000 2.027 35 L HA -0.095 4.243 4.340 -0.004 0.000 0.206 35 L C 2.520 179.342 176.870 -0.079 0.000 1.074 35 L CA 1.877 56.649 54.840 -0.112 0.000 0.745 35 L CB -1.110 40.902 42.059 -0.078 0.000 0.898 35 L HN 0.261 nan 8.230 nan 0.000 0.433 36 R N -0.417 120.051 120.500 -0.054 0.000 2.081 36 R HA -0.193 4.144 4.340 -0.004 0.000 0.235 36 R C 2.260 178.532 176.300 -0.046 0.000 1.131 36 R CA 1.601 57.677 56.100 -0.041 0.000 0.960 36 R CB -0.126 30.157 30.300 -0.028 0.000 0.856 36 R HN 0.428 nan 8.270 nan 0.000 0.436 37 E N -0.308 119.860 120.200 -0.052 0.000 2.077 37 E HA -0.193 4.154 4.350 -0.004 0.000 0.193 37 E C 1.770 178.333 176.600 -0.062 0.000 0.989 37 E CA 1.182 57.550 56.400 -0.053 0.000 0.800 37 E CB -0.082 29.585 29.700 -0.056 0.000 0.746 37 E HN 0.485 nan 8.360 nan 0.000 0.452 38 A N 1.195 123.963 122.820 -0.086 0.000 1.902 38 A HA -0.201 4.116 4.320 -0.004 0.000 0.217 38 A C 2.020 179.566 177.584 -0.063 0.000 1.181 38 A CA 1.377 53.362 52.037 -0.087 0.000 0.623 38 A CB -0.441 18.484 19.000 -0.126 0.000 0.818 38 A HN 0.192 nan 8.150 nan 0.000 0.443 39 E N 0.211 120.376 120.200 -0.058 0.000 2.058 39 E HA -0.207 4.140 4.350 -0.004 0.000 0.194 39 E C 1.962 178.540 176.600 -0.036 0.000 0.997 39 E CA 1.637 58.010 56.400 -0.044 0.000 0.801 39 E CB -0.404 29.273 29.700 -0.039 0.000 0.746 39 E HN 0.788 nan 8.360 nan 0.000 0.450 40 E N 0.110 120.289 120.200 -0.035 0.000 2.031 40 E HA -0.141 4.207 4.350 -0.004 0.000 0.193 40 E C 2.273 178.856 176.600 -0.028 0.000 0.994 40 E CA 1.314 57.697 56.400 -0.029 0.000 0.800 40 E CB -0.080 29.604 29.700 -0.027 0.000 0.752 40 E HN 0.022 nan 8.360 nan 0.000 0.447 41 V N 0.931 120.825 119.914 -0.033 0.000 2.332 41 V HA -0.313 3.805 4.120 -0.004 0.000 0.248 41 V C 2.410 178.484 176.094 -0.032 0.000 1.055 41 V CA 1.573 63.854 62.300 -0.032 0.000 1.038 41 V CB -0.437 31.364 31.823 -0.037 0.000 0.651 41 V HN 0.491 nan 8.190 nan 0.000 0.450 42 C N -0.701 118.578 119.300 -0.035 0.000 2.419 42 C HA -0.124 4.334 4.460 -0.004 0.000 0.281 42 C C 2.884 177.858 174.990 -0.028 0.000 1.336 42 C CA 1.080 60.078 59.018 -0.033 0.000 1.770 42 C CB -1.271 26.448 27.740 -0.035 0.000 1.929 42 C HN 0.508 nan 8.230 nan 0.000 0.509 43 R N 0.834 121.319 120.500 -0.025 0.000 2.115 43 R HA -0.051 4.287 4.340 -0.004 0.000 0.230 43 R C 0.768 177.055 176.300 -0.020 0.000 1.111 43 R CA 0.975 57.062 56.100 -0.021 0.000 0.976 43 R CB 0.030 30.318 30.300 -0.019 0.000 0.870 43 R HN 0.409 nan 8.270 nan 0.000 0.445 44 K N 0.764 121.152 120.400 -0.021 0.000 2.149 44 K HA -0.023 4.295 4.320 -0.004 0.000 0.245 44 K C 0.025 176.611 176.600 -0.023 0.000 1.024 44 K CA 0.072 56.347 56.287 -0.020 0.000 0.899 44 K CB 0.655 33.144 32.500 -0.019 0.000 1.038 44 K HN -0.061 nan 8.250 nan 0.000 0.496 45 Q N 1.568 121.353 119.800 -0.024 0.000 2.819 45 Q HA 0.186 4.524 4.340 -0.004 0.000 0.392 45 Q C -2.249 173.731 176.000 -0.034 0.000 1.088 45 Q CA -1.831 53.955 55.803 -0.028 0.000 1.062 45 Q CB 0.223 28.945 28.738 -0.026 0.000 1.369 45 Q HN 0.272 nan 8.270 nan 0.000 0.434 46 P HA 0.029 nan 4.420 nan 0.000 0.269 46 P C -0.267 177.003 177.300 -0.049 0.000 1.215 46 P CA 0.065 63.136 63.100 -0.048 0.000 0.780 46 P CB 1.224 32.890 31.700 -0.058 0.000 0.898 47 D N 0.411 120.778 120.400 -0.055 0.000 2.194 47 D HA 0.020 4.657 4.640 -0.004 0.000 0.204 47 D C 0.496 176.763 176.300 -0.055 0.000 0.964 47 D CA 1.391 55.360 54.000 -0.051 0.000 0.846 47 D CB 0.172 40.942 40.800 -0.050 0.000 0.962 47 D HN 0.196 nan 8.370 nan 0.000 0.490 48 L N -0.029 121.151 121.223 -0.072 0.000 2.393 48 L HA 0.418 4.756 4.340 -0.004 0.000 0.260 48 L C -0.914 175.903 176.870 -0.089 0.000 1.002 48 L CA -0.842 53.953 54.840 -0.074 0.000 0.818 48 L CB 2.214 44.219 42.059 -0.091 0.000 1.369 48 L HN -0.221 nan 8.230 nan 0.000 0.412 49 L N 1.487 122.678 121.223 -0.052 0.000 2.362 49 L HA 0.588 4.925 4.340 -0.004 0.000 0.275 49 L C -0.549 176.322 176.870 0.001 0.000 0.998 49 L CA -0.081 54.736 54.840 -0.037 0.000 0.820 49 L CB 1.675 43.730 42.059 -0.008 0.000 1.270 49 L HN 0.729 nan 8.230 nan 0.000 0.415 50 E N 4.364 124.557 120.200 -0.012 0.000 2.145 50 E HA 0.159 4.506 4.350 -0.004 0.000 0.270 50 E C -1.786 174.926 176.600 0.186 0.000 0.906 50 E CA -0.749 55.689 56.400 0.063 0.000 0.761 50 E CB 0.824 30.517 29.700 -0.012 0.000 1.116 50 E HN 0.628 nan 8.360 nan 0.000 0.408 51 W N 6.810 128.117 121.300 0.011 0.000 2.357 51 W HA 0.274 4.932 4.660 -0.003 0.000 0.317 51 W C -0.697 175.781 176.519 -0.068 0.000 1.101 51 W CA -1.371 55.972 57.345 -0.003 0.000 1.380 51 W CB 0.617 30.105 29.460 0.046 0.000 1.266 51 W HN 0.461 nan 8.180 nan 0.000 0.419 52 R N 5.417 126.068 120.500 0.252 0.000 2.612 52 R HA 0.191 4.528 4.340 -0.004 0.000 0.273 52 R C 1.079 177.368 176.300 -0.018 0.000 1.376 52 R CA 0.291 56.447 56.100 0.094 0.000 1.171 52 R CB 0.074 30.577 30.300 0.337 0.000 1.151 52 R HN 0.654 nan 8.270 nan 0.000 0.560 53 A N 2.433 124.854 122.820 -0.667 0.000 2.172 53 A HA -0.131 4.186 4.320 -0.004 0.000 0.216 53 A C 1.399 178.867 177.584 -0.193 0.000 1.154 53 A CA 1.026 52.627 52.037 -0.727 0.000 0.701 53 A CB -0.089 18.079 19.000 -1.387 0.000 0.789 53 A HN 0.632 nan 8.150 nan 0.000 0.465 54 D N -1.046 119.253 120.400 -0.168 0.000 2.350 54 D HA -0.126 4.511 4.640 -0.004 0.000 0.216 54 D C 1.037 177.250 176.300 -0.144 0.000 0.968 54 D CA 0.536 54.432 54.000 -0.172 0.000 0.894 54 D CB -0.413 40.220 40.800 -0.278 0.000 0.909 54 D HN 0.508 nan 8.370 nan 0.000 0.520 55 F N -0.129 119.864 119.950 0.073 0.000 2.743 55 F HA 0.178 4.703 4.527 -0.004 0.000 0.297 55 F C 0.764 176.686 175.800 0.203 0.000 1.131 55 F CA -0.494 57.577 58.000 0.119 0.000 1.426 55 F CB -0.110 38.973 39.000 0.139 0.000 1.116 55 F HN -0.225 nan 8.300 nan 0.000 0.583 56 F N 1.709 121.802 119.950 0.239 0.000 2.533 56 F HA 0.114 4.639 4.527 -0.003 0.000 0.378 56 F C 1.687 177.569 175.800 0.137 0.000 1.070 56 F CA -0.441 57.695 58.000 0.228 0.000 1.172 56 F CB 0.385 39.545 39.000 0.268 0.000 1.085 56 F HN -0.137 nan 8.300 nan 0.000 0.552 57 R N 4.045 124.419 120.500 -0.209 0.000 2.081 57 R HA -0.056 4.282 4.340 -0.004 0.000 0.235 57 R C 1.317 177.519 176.300 -0.164 0.000 1.131 57 R CA 1.449 57.452 56.100 -0.162 0.000 0.960 57 R CB -0.217 29.981 30.300 -0.170 0.000 0.856 57 R HN 0.674 nan 8.270 nan 0.000 0.436 58 A N 0.680 123.273 122.820 -0.378 0.000 2.648 58 A HA 0.112 4.430 4.320 -0.004 0.000 0.269 58 A C 1.456 179.182 177.584 0.236 0.000 1.392 58 A CA -0.183 51.795 52.037 -0.098 0.000 1.019 58 A CB -0.714 18.208 19.000 -0.130 0.000 1.009 58 A HN 0.548 nan 8.150 nan 0.000 0.565 59 I N -1.193 119.557 120.570 0.299 0.000 2.567 59 I HA -0.185 3.983 4.170 -0.004 0.000 0.257 59 I C 1.259 177.489 176.117 0.189 0.000 1.184 59 I CA 1.566 63.075 61.300 0.350 0.000 1.451 59 I CB 0.137 38.272 38.000 0.225 0.000 1.089 59 I HN 0.344 nan 8.210 nan 0.000 0.441 60 D N 0.410 120.885 120.400 0.125 0.000 2.325 60 D HA -0.030 4.608 4.640 -0.004 0.000 0.225 60 D C -0.127 176.221 176.300 0.080 0.000 1.096 60 D CA 0.115 54.163 54.000 0.079 0.000 0.844 60 D CB -0.056 40.771 40.800 0.045 0.000 0.925 60 D HN 0.203 nan 8.370 nan 0.000 0.513 61 D N 0.643 121.115 120.400 0.120 0.000 2.462 61 D HA 0.045 4.683 4.640 -0.004 0.000 0.249 61 D C 0.969 177.348 176.300 0.131 0.000 1.117 61 D CA -0.267 53.798 54.000 0.109 0.000 0.900 61 D CB 0.846 41.714 40.800 0.113 0.000 1.039 61 D HN 0.059 nan 8.370 nan 0.000 0.516 62 Q N 1.890 121.741 119.800 0.086 0.000 2.133 62 Q HA -0.273 4.065 4.340 -0.004 0.000 0.208 62 Q C 1.107 177.153 176.000 0.077 0.000 0.991 62 Q CA 1.743 57.587 55.803 0.069 0.000 0.867 62 Q CB 0.343 29.100 28.738 0.031 0.000 0.911 62 Q HN 0.390 nan 8.270 nan 0.000 0.417 63 E N 0.053 120.297 120.200 0.075 0.000 2.077 63 E HA -0.160 4.188 4.350 -0.004 0.000 0.193 63 E C 1.871 178.537 176.600 0.110 0.000 0.989 63 E CA 1.362 57.805 56.400 0.071 0.000 0.800 63 E CB 0.089 29.823 29.700 0.056 0.000 0.746 63 E HN 0.286 nan 8.360 nan 0.000 0.452 64 R N -0.708 119.890 120.500 0.162 0.000 2.092 64 R HA -0.040 4.298 4.340 -0.004 0.000 0.231 64 R C 2.345 178.829 176.300 0.307 0.000 1.119 64 R CA 1.219 57.465 56.100 0.243 0.000 0.970 64 R CB -0.253 30.222 30.300 0.291 0.000 0.864 64 R HN 0.087 nan 8.270 nan 0.000 0.440 65 V N 1.396 121.486 119.914 0.293 0.000 2.407 65 V HA -0.209 3.909 4.120 -0.004 0.000 0.248 65 V C 2.220 178.413 176.094 0.164 0.000 1.055 65 V CA 1.571 63.986 62.300 0.193 0.000 1.049 65 V CB -0.399 31.498 31.823 0.124 0.000 0.662 65 V HN 0.275 nan 8.190 nan 0.000 0.455 66 L N 0.035 121.317 121.223 0.098 0.000 2.056 66 L HA -0.096 4.242 4.340 -0.004 0.000 0.207 66 L C 2.741 179.644 176.870 0.056 0.000 1.078 66 L CA 1.490 56.360 54.840 0.051 0.000 0.749 66 L CB -0.760 41.310 42.059 0.019 0.000 0.901 66 L HN 0.344 nan 8.230 nan 0.000 0.433 67 A N -0.489 122.372 122.820 0.068 0.000 1.933 67 A HA -0.185 4.132 4.320 -0.004 0.000 0.218 67 A C 2.344 179.944 177.584 0.026 0.000 1.175 67 A CA 2.267 54.333 52.037 0.048 0.000 0.628 67 A CB -0.837 18.201 19.000 0.062 0.000 0.814 67 A HN 0.382 nan 8.150 nan 0.000 0.444 68 T N 0.193 114.771 114.554 0.040 0.000 2.777 68 T HA 0.032 4.380 4.350 -0.004 0.000 0.266 68 T C 2.232 176.817 174.700 -0.193 0.000 1.040 68 T CA 1.410 63.454 62.100 -0.094 0.000 1.141 68 T CB -0.402 68.367 68.868 -0.164 0.000 0.868 68 T HN 0.584 nan 8.240 nan 0.000 0.444 69 A N 2.166 124.984 122.820 -0.003 0.000 1.902 69 A HA -0.158 4.159 4.320 -0.004 0.000 0.217 69 A C 2.283 179.866 177.584 -0.001 0.000 1.181 69 A CA 1.554 53.644 52.037 0.088 0.000 0.623 69 A CB -0.747 18.394 19.000 0.236 0.000 0.818 69 A HN 0.487 nan 8.150 nan 0.000 0.443 70 N N 0.080 118.776 118.700 -0.006 0.000 2.120 70 N HA -0.132 4.606 4.740 -0.004 0.000 0.188 70 N C 1.912 177.401 175.510 -0.035 0.000 1.024 70 N CA 1.562 54.603 53.050 -0.015 0.000 0.852 70 N CB -0.382 38.100 38.487 -0.008 0.000 1.003 70 N HN 0.402 nan 8.380 nan 0.000 0.424 71 G N 1.504 110.270 108.800 -0.056 0.000 2.422 71 G HA2 -0.146 3.811 3.960 -0.004 0.000 0.218 71 G HA3 -0.146 3.811 3.960 -0.004 0.000 0.218 71 G C 1.820 176.663 174.900 -0.095 0.000 1.146 71 G CA 0.278 45.335 45.100 -0.071 0.000 0.769 71 G HN 0.261 nan 8.290 nan 0.000 0.547 72 L N -0.063 121.076 121.223 -0.141 0.000 2.083 72 L HA -0.046 4.292 4.340 -0.004 0.000 0.209 72 L C 2.924 179.754 176.870 -0.068 0.000 1.083 72 L CA 1.119 55.872 54.840 -0.145 0.000 0.752 72 L CB -0.292 41.640 42.059 -0.212 0.000 0.899 72 L HN 0.167 nan 8.230 nan 0.000 0.433 73 R N 1.036 121.512 120.500 -0.039 0.000 2.091 73 R HA -0.172 4.165 4.340 -0.004 0.000 0.238 73 R C 1.687 177.974 176.300 -0.022 0.000 1.136 73 R CA 1.986 58.076 56.100 -0.016 0.000 0.959 73 R CB -0.819 29.477 30.300 -0.006 0.000 0.856 73 R HN 0.448 nan 8.270 nan 0.000 0.437 74 N N -0.603 118.079 118.700 -0.030 0.000 2.216 74 N HA -0.020 4.718 4.740 -0.004 0.000 0.183 74 N C 1.686 177.178 175.510 -0.031 0.000 1.017 74 N CA 1.307 54.341 53.050 -0.027 0.000 0.861 74 N CB -0.045 38.426 38.487 -0.027 0.000 0.986 74 N HN 0.190 nan 8.380 nan 0.000 0.428 75 I N 0.916 121.461 120.570 -0.042 0.000 2.286 75 I HA -0.161 4.007 4.170 -0.004 0.000 0.245 75 I C 2.388 178.483 176.117 -0.037 0.000 1.104 75 I CA 0.557 61.831 61.300 -0.043 0.000 1.397 75 I CB -0.218 37.747 38.000 -0.060 0.000 1.072 75 I HN 0.142 nan 8.210 nan 0.000 0.417 76 A N 0.426 123.225 122.820 -0.035 0.000 1.969 76 A HA 0.080 4.398 4.320 -0.004 0.000 0.218 76 A C 2.008 179.580 177.584 -0.020 0.000 1.169 76 A CA 1.449 53.470 52.037 -0.026 0.000 0.635 76 A CB -0.997 17.994 19.000 -0.016 0.000 0.810 76 A HN 0.545 nan 8.150 nan 0.000 0.445 77 G N -0.471 108.318 108.800 -0.018 0.000 2.677 77 G HA2 -0.420 3.538 3.960 -0.004 0.000 0.321 77 G HA3 -0.420 3.538 3.960 -0.004 0.000 0.321 77 G C 0.747 175.640 174.900 -0.012 0.000 1.181 77 G CA 0.797 45.888 45.100 -0.015 0.000 0.965 77 G HN 0.541 nan 8.290 nan 0.000 0.548 78 E N 0.480 120.672 120.200 -0.014 0.000 2.447 78 E HA 0.296 4.644 4.350 -0.004 0.000 0.195 78 E C 0.932 177.523 176.600 -0.016 0.000 1.028 78 E CA -0.216 56.176 56.400 -0.014 0.000 0.876 78 E CB 0.304 29.994 29.700 -0.016 0.000 0.885 78 E HN 0.535 nan 8.360 nan 0.000 0.500 79 I N 3.542 124.102 120.570 -0.016 0.000 2.587 79 I HA 0.038 4.206 4.170 -0.004 0.000 0.284 79 I C -2.198 173.915 176.117 -0.006 0.000 1.134 79 I CA -1.894 59.395 61.300 -0.018 0.000 1.410 79 I CB 0.185 38.172 38.000 -0.022 0.000 1.392 79 I HN -0.268 nan 8.210 nan 0.000 0.545 80 P HA 0.173 nan 4.420 nan 0.000 0.269 80 P C -0.634 176.686 177.300 0.034 0.000 1.209 80 P CA 0.148 63.259 63.100 0.017 0.000 0.776 80 P CB 0.574 32.275 31.700 0.001 0.000 0.876 81 I N 2.886 123.500 120.570 0.072 0.000 2.378 81 I HA 0.308 4.475 4.170 -0.004 0.000 0.291 81 I C -0.263 175.948 176.117 0.156 0.000 0.992 81 I CA -0.962 60.404 61.300 0.110 0.000 1.154 81 I CB 1.479 39.562 38.000 0.138 0.000 1.315 81 I HN 0.150 nan 8.210 nan 0.000 0.448 82 L N 7.436 128.755 121.223 0.161 0.000 2.272 82 L HA 0.500 4.838 4.340 -0.004 0.000 0.289 82 L C -1.284 175.738 176.870 0.253 0.000 1.032 82 L CA -0.029 54.925 54.840 0.190 0.000 0.810 82 L CB 1.005 43.144 42.059 0.134 0.000 1.205 82 L HN 0.400 nan 8.230 nan 0.000 0.422 83 F N 4.472 124.483 119.950 0.102 0.000 2.385 83 F HA 0.646 5.170 4.527 -0.004 0.000 0.360 83 F C -0.359 175.447 175.800 0.011 0.000 1.122 83 F CA 0.010 58.031 58.000 0.034 0.000 1.090 83 F CB 1.049 40.044 39.000 -0.008 0.000 1.150 83 F HN 0.567 nan 8.300 nan 0.000 0.472 84 T N 7.781 122.016 114.554 -0.532 0.000 2.841 84 T HA 0.507 4.854 4.350 -0.004 0.000 0.285 84 T C -0.342 174.023 174.700 -0.558 0.000 0.991 84 T CA -0.431 61.455 62.100 -0.357 0.000 0.966 84 T CB 1.144 69.970 68.868 -0.071 0.000 0.962 84 T HN 0.405 nan 8.240 nan 0.000 0.438 85 I N 3.181 123.516 120.570 -0.392 0.000 2.460 85 I HA 0.344 4.512 4.170 -0.004 0.000 0.277 85 I C 0.178 176.191 176.117 -0.172 0.000 1.057 85 I CA -0.848 60.259 61.300 -0.321 0.000 1.179 85 I CB 0.825 38.684 38.000 -0.235 0.000 1.329 85 I HN 0.292 nan 8.210 nan 0.000 0.478 86 R N 4.858 125.256 120.500 -0.170 0.000 2.449 86 R HA 0.123 4.461 4.340 -0.004 0.000 0.296 86 R C 0.336 176.546 176.300 -0.150 0.000 1.047 86 R CA 0.072 56.080 56.100 -0.154 0.000 1.018 86 R CB 0.512 30.703 30.300 -0.183 0.000 0.962 86 R HN 0.682 nan 8.270 nan 0.000 0.428 87 S N 2.600 118.244 115.700 -0.094 0.000 2.579 87 S HA 0.006 4.474 4.470 -0.004 0.000 0.275 87 S C 0.960 175.493 174.600 -0.112 0.000 1.345 87 S CA -0.473 57.697 58.200 -0.051 0.000 1.031 87 S CB 1.343 64.592 63.200 0.082 0.000 0.892 87 S HN 0.784 nan 8.310 nan 0.000 0.529 88 E N 2.364 122.504 120.200 -0.100 0.000 2.110 88 E HA -0.220 4.128 4.350 -0.004 0.000 0.193 88 E C 2.028 178.548 176.600 -0.133 0.000 0.988 88 E CA 1.462 57.782 56.400 -0.135 0.000 0.804 88 E CB -0.255 29.382 29.700 -0.104 0.000 0.745 88 E HN 0.902 nan 8.360 nan 0.000 0.458 89 R N 0.286 120.732 120.500 -0.089 0.000 2.285 89 R HA 0.015 4.352 4.340 -0.004 0.000 0.213 89 R C 0.827 177.067 176.300 -0.100 0.000 1.068 89 R CA 0.965 57.011 56.100 -0.090 0.000 1.004 89 R CB -0.161 30.091 30.300 -0.079 0.000 0.873 89 R HN 0.037 nan 8.270 nan 0.000 0.467 90 E N 0.237 120.364 120.200 -0.121 0.000 2.989 90 E HA 0.164 4.512 4.350 -0.004 0.000 0.207 90 E C -0.082 176.371 176.600 -0.246 0.000 0.989 90 E CA 0.077 56.429 56.400 -0.080 0.000 1.186 90 E CB 1.250 30.941 29.700 -0.016 0.000 1.141 90 E HN 0.584 nan 8.360 nan 0.000 0.454 91 G N 0.720 109.242 108.800 -0.463 0.000 2.176 91 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.253 91 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.253 91 G C 0.553 175.164 174.900 -0.482 0.000 0.979 91 G CA -0.201 44.417 45.100 -0.803 0.000 0.641 91 G HN 0.485 nan 8.290 nan 0.000 0.530 92 G N -0.825 107.770 108.800 -0.342 0.000 2.528 92 G HA2 0.541 4.498 3.960 -0.004 0.000 0.289 92 G HA3 0.541 4.498 3.960 -0.004 0.000 0.289 92 G C 0.126 174.822 174.900 -0.339 0.000 1.192 92 G CA -0.366 44.541 45.100 -0.322 0.000 0.921 92 G HN 0.271 nan 8.290 nan 0.000 0.512 93 Q N 0.064 119.586 119.800 -0.464 0.000 2.364 93 Q HA 0.179 4.517 4.340 -0.004 0.000 0.267 93 Q C -2.115 173.732 176.000 -0.255 0.000 0.999 93 Q CA -1.290 54.267 55.803 -0.412 0.000 0.886 93 Q CB 0.792 29.171 28.738 -0.599 0.000 1.243 93 Q HN 0.227 nan 8.270 nan 0.000 0.415 94 P HA 0.144 nan 4.420 nan 0.000 0.268 94 P C -0.493 176.744 177.300 -0.104 0.000 1.205 94 P CA 0.149 63.178 63.100 -0.118 0.000 0.771 94 P CB 0.391 32.039 31.700 -0.087 0.000 0.858 95 I N -0.062 120.461 120.570 -0.079 0.000 2.828 95 I HA 0.555 4.723 4.170 -0.004 0.000 0.302 95 I C -2.054 174.042 176.117 -0.034 0.000 1.101 95 I CA -2.783 58.484 61.300 -0.055 0.000 1.031 95 I CB 2.571 40.536 38.000 -0.058 0.000 1.231 95 I HN 0.143 nan 8.210 nan 0.000 0.427 96 P HA 0.202 nan 4.420 nan 0.000 0.259 96 P C -0.671 176.624 177.300 -0.008 0.000 1.480 96 P CA 0.165 63.259 63.100 -0.011 0.000 0.842 96 P CB -0.312 31.386 31.700 -0.004 0.000 1.513 97 L N -3.370 117.845 121.223 -0.013 0.000 2.350 97 L HA 0.616 4.953 4.340 -0.004 0.000 0.260 97 L C -0.194 176.661 176.870 -0.025 0.000 1.015 97 L CA -1.316 53.515 54.840 -0.014 0.000 0.821 97 L CB 1.130 43.185 42.059 -0.007 0.000 1.370 97 L HN -0.336 nan 8.230 nan 0.000 0.416 98 N N 0.725 119.410 118.700 -0.026 0.000 2.294 98 N HA 0.020 4.757 4.740 -0.004 0.000 0.248 98 N C 0.584 176.054 175.510 -0.066 0.000 1.300 98 N CA -0.220 52.808 53.050 -0.035 0.000 0.925 98 N CB 0.867 39.337 38.487 -0.028 0.000 1.188 98 N HN 0.882 nan 8.380 nan 0.000 0.512 99 E N 0.231 120.377 120.200 -0.090 0.000 2.072 99 E HA -0.108 4.239 4.350 -0.004 0.000 0.191 99 E C 1.429 177.950 176.600 -0.131 0.000 0.985 99 E CA 0.901 57.188 56.400 -0.188 0.000 0.801 99 E CB 0.011 29.598 29.700 -0.190 0.000 0.750 99 E HN 0.630 nan 8.360 nan 0.000 0.452 100 A N 0.917 123.691 122.820 -0.077 0.000 1.968 100 A HA -0.151 4.167 4.320 -0.004 0.000 0.217 100 A C 1.828 179.382 177.584 -0.050 0.000 1.169 100 A CA 1.258 53.260 52.037 -0.059 0.000 0.638 100 A CB -0.314 18.662 19.000 -0.039 0.000 0.812 100 A HN 0.266 nan 8.150 nan 0.000 0.446 101 E N -0.401 119.774 120.200 -0.041 0.000 2.152 101 E HA -0.075 4.272 4.350 -0.004 0.000 0.192 101 E C 1.865 178.451 176.600 -0.023 0.000 0.983 101 E CA 0.973 57.357 56.400 -0.027 0.000 0.818 101 E CB -0.145 29.544 29.700 -0.018 0.000 0.758 101 E HN 0.380 nan 8.360 nan 0.000 0.467 102 V N 1.138 121.033 119.914 -0.033 0.000 2.358 102 V HA -0.244 3.873 4.120 -0.004 0.000 0.246 102 V C 2.226 178.319 176.094 -0.001 0.000 1.047 102 V CA 1.670 63.965 62.300 -0.009 0.000 1.035 102 V CB -0.380 31.427 31.823 -0.028 0.000 0.658 102 V HN 0.189 nan 8.190 nan 0.000 0.452 103 R N -0.486 119.990 120.500 -0.040 0.000 2.096 103 R HA -0.101 4.237 4.340 -0.004 0.000 0.235 103 R C 2.561 178.815 176.300 -0.076 0.000 1.127 103 R CA 1.070 57.118 56.100 -0.087 0.000 0.968 103 R CB -0.279 29.941 30.300 -0.134 0.000 0.861 103 R HN 0.368 nan 8.270 nan 0.000 0.440 104 R N 0.588 121.054 120.500 -0.056 0.000 2.092 104 R HA -0.104 4.233 4.340 -0.004 0.000 0.231 104 R C 2.201 178.473 176.300 -0.048 0.000 1.119 104 R CA 0.866 56.936 56.100 -0.051 0.000 0.970 104 R CB -0.704 29.573 30.300 -0.037 0.000 0.864 104 R HN 0.184 nan 8.270 nan 0.000 0.440 105 L N 1.732 122.938 121.223 -0.028 0.000 2.109 105 L HA -0.043 4.295 4.340 -0.004 0.000 0.207 105 L C 2.190 179.015 176.870 -0.073 0.000 1.086 105 L CA 1.341 56.163 54.840 -0.029 0.000 0.760 105 L CB -0.509 41.564 42.059 0.023 0.000 0.910 105 L HN 0.162 nan 8.230 nan 0.000 0.437 106 I N -2.729 117.825 120.570 -0.026 0.000 2.286 106 I HA -0.215 3.952 4.170 -0.004 0.000 0.248 106 I C 2.310 178.350 176.117 -0.129 0.000 1.115 106 I CA 1.816 63.085 61.300 -0.051 0.000 1.392 106 I CB -0.903 37.127 38.000 0.050 0.000 1.065 106 I HN 0.408 nan 8.210 nan 0.000 0.418 107 E N 1.923 122.059 120.200 -0.107 0.000 2.072 107 E HA -0.192 4.156 4.350 -0.004 0.000 0.191 107 E C 2.319 178.851 176.600 -0.115 0.000 0.985 107 E CA 1.303 57.638 56.400 -0.108 0.000 0.801 107 E CB -0.088 29.556 29.700 -0.093 0.000 0.750 107 E HN 0.606 nan 8.360 nan 0.000 0.452 108 A N 0.870 123.622 122.820 -0.113 0.000 1.933 108 A HA -0.150 4.167 4.320 -0.004 0.000 0.218 108 A C 2.130 179.624 177.584 -0.150 0.000 1.175 108 A CA 1.257 53.230 52.037 -0.107 0.000 0.628 108 A CB -0.488 18.462 19.000 -0.082 0.000 0.814 108 A HN 0.441 nan 8.150 nan 0.000 0.444 109 I N -0.842 119.581 120.570 -0.245 0.000 2.353 109 I HA -0.167 4.000 4.170 -0.004 0.000 0.248 109 I C 2.293 178.260 176.117 -0.250 0.000 1.119 109 I CA 1.283 62.376 61.300 -0.345 0.000 1.417 109 I CB -0.435 37.090 38.000 -0.792 0.000 1.078 109 I HN 0.364 nan 8.210 nan 0.000 0.421 110 C N 0.850 120.026 119.300 -0.208 0.000 2.429 110 C HA -0.106 4.352 4.460 -0.004 0.000 0.277 110 C C 2.671 177.599 174.990 -0.102 0.000 1.262 110 C CA 0.850 59.789 59.018 -0.131 0.000 1.733 110 C CB -1.358 26.320 27.740 -0.104 0.000 2.010 110 C HN 0.441 nan 8.230 nan 0.000 0.483 111 R N 1.281 121.722 120.500 -0.099 0.000 2.316 111 R HA -0.065 4.273 4.340 -0.004 0.000 0.202 111 R C 2.170 178.430 176.300 -0.068 0.000 1.029 111 R CA 1.255 57.309 56.100 -0.077 0.000 1.018 111 R CB -0.296 29.962 30.300 -0.070 0.000 0.888 111 R HN 0.731 nan 8.270 nan 0.000 0.471 112 S N -0.652 115.002 115.700 -0.077 0.000 2.461 112 S HA 0.006 4.474 4.470 -0.004 0.000 0.228 112 S C 1.645 176.218 174.600 -0.046 0.000 1.005 112 S CA 0.765 58.929 58.200 -0.060 0.000 0.942 112 S CB 0.203 63.362 63.200 -0.067 0.000 0.776 112 S HN 0.458 nan 8.310 nan 0.000 0.514 113 G N 0.643 109.414 108.800 -0.049 0.000 2.179 113 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.260 113 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.260 113 G C 0.941 175.829 174.900 -0.020 0.000 0.977 113 G CA 0.275 45.355 45.100 -0.033 0.000 0.641 113 G HN 1.280 nan 8.290 nan 0.000 0.533 114 A N -0.613 122.194 122.820 -0.021 0.000 2.016 114 A HA 0.582 4.900 4.320 -0.004 0.000 0.217 114 A C 1.230 178.830 177.584 0.028 0.000 1.162 114 A CA 1.674 53.712 52.037 0.001 0.000 0.662 114 A CB -0.212 18.791 19.000 0.004 0.000 0.812 114 A HN 1.612 nan 8.150 nan 0.000 0.450 115 I N -5.738 114.845 120.570 0.022 0.000 2.957 115 I HA 0.555 4.722 4.170 -0.004 0.000 0.310 115 I C -0.245 175.918 176.117 0.076 0.000 1.063 115 I CA -0.713 60.629 61.300 0.071 0.000 1.033 115 I CB 1.418 39.474 38.000 0.095 0.000 1.230 115 I HN -0.107 nan 8.210 nan 0.000 0.447 116 D N 1.907 122.382 120.400 0.125 0.000 2.422 116 D HA 0.282 4.920 4.640 -0.004 0.000 0.218 116 D C -0.048 176.409 176.300 0.261 0.000 1.047 116 D CA 0.980 55.085 54.000 0.175 0.000 0.885 116 D CB 0.787 41.691 40.800 0.173 0.000 1.035 116 D HN 0.294 nan 8.370 nan 0.000 0.502 117 L N 0.356 121.718 121.223 0.231 0.000 2.393 117 L HA 0.457 4.795 4.340 -0.004 0.000 0.260 117 L C -0.635 176.376 176.870 0.235 0.000 1.002 117 L CA -1.209 53.787 54.840 0.261 0.000 0.818 117 L CB 2.416 44.622 42.059 0.245 0.000 1.369 117 L HN -0.238 nan 8.230 nan 0.000 0.412 118 V N -2.713 117.340 119.914 0.231 0.000 2.789 118 V HA 0.680 4.797 4.120 -0.004 0.000 0.311 118 V C -1.333 174.904 176.094 0.238 0.000 1.073 118 V CA -0.534 61.915 62.300 0.249 0.000 0.921 118 V CB 2.014 33.965 31.823 0.213 0.000 1.009 118 V HN 0.791 nan 8.190 nan 0.000 0.426 119 D N 1.865 122.407 120.400 0.235 0.000 2.168 119 D HA 0.457 5.094 4.640 -0.004 0.000 0.246 119 D C -1.906 174.563 176.300 0.281 0.000 1.050 119 D CA -0.153 53.981 54.000 0.224 0.000 0.857 119 D CB 1.944 42.854 40.800 0.183 0.000 1.169 119 D HN 0.706 nan 8.370 nan 0.000 0.453 120 Y N 1.565 121.936 120.300 0.118 0.000 2.470 120 Y HA 0.237 4.785 4.550 -0.004 0.000 0.341 120 Y C -0.688 175.291 175.900 0.132 0.000 1.021 120 Y CA -0.863 57.303 58.100 0.111 0.000 1.025 120 Y CB 1.578 40.085 38.460 0.079 0.000 1.266 120 Y HN 0.311 nan 8.280 nan 0.000 0.448 121 E N 5.584 125.546 120.200 -0.397 0.000 2.338 121 E HA 0.106 4.453 4.350 -0.004 0.000 0.272 121 E C 0.870 177.368 176.600 -0.171 0.000 1.029 121 E CA -0.099 56.183 56.400 -0.195 0.000 0.872 121 E CB 1.175 30.781 29.700 -0.156 0.000 1.015 121 E HN 0.806 nan 8.360 nan 0.000 0.417 122 L N 3.102 124.286 121.223 -0.065 0.000 2.081 122 L HA -0.257 4.081 4.340 -0.004 0.000 0.212 122 L C 2.007 178.853 176.870 -0.040 0.000 1.080 122 L CA 1.694 56.542 54.840 0.014 0.000 0.754 122 L CB -0.219 41.864 42.059 0.039 0.000 0.893 122 L HN 0.713 nan 8.230 nan 0.000 0.433 123 A N -1.117 121.593 122.820 -0.183 0.000 2.019 123 A HA -0.247 4.071 4.320 -0.004 0.000 0.219 123 A C 1.696 179.087 177.584 -0.323 0.000 1.164 123 A CA 1.133 53.013 52.037 -0.262 0.000 0.644 123 A CB -0.819 17.954 19.000 -0.377 0.000 0.805 123 A HN 0.573 nan 8.150 nan 0.000 0.449 124 Y N 0.298 120.532 120.300 -0.109 0.000 2.680 124 Y HA 0.185 4.732 4.550 -0.004 0.000 0.303 124 Y C 2.122 178.012 175.900 -0.016 0.000 1.166 124 Y CA 0.047 58.114 58.100 -0.057 0.000 1.344 124 Y CB -1.040 37.370 38.460 -0.083 0.000 1.002 124 Y HN 0.460 nan 8.280 nan 0.000 0.537 125 G N 1.359 110.169 108.800 0.018 0.000 2.702 125 G HA2 -0.521 3.436 3.960 -0.004 0.000 0.342 125 G HA3 -0.521 3.436 3.960 -0.004 0.000 0.342 125 G C 1.468 176.233 174.900 -0.225 0.000 1.258 125 G CA 1.320 46.390 45.100 -0.050 0.000 0.990 125 G HN 0.525 nan 8.290 nan 0.000 0.548 126 E N 0.079 120.262 120.200 -0.027 0.000 2.169 126 E HA -0.250 4.098 4.350 -0.004 0.000 0.202 126 E C 2.129 178.698 176.600 -0.052 0.000 1.016 126 E CA 1.681 58.072 56.400 -0.016 0.000 0.817 126 E CB -0.270 29.463 29.700 0.056 0.000 0.736 126 E HN 0.485 nan 8.360 nan 0.000 0.462 127 R N 0.526 121.031 120.500 0.009 0.000 2.377 127 R HA 0.015 4.353 4.340 -0.004 0.000 0.207 127 R C 1.927 178.204 176.300 -0.038 0.000 1.075 127 R CA 0.669 56.781 56.100 0.021 0.000 1.035 127 R CB -0.478 29.893 30.300 0.118 0.000 0.857 127 R HN 0.498 nan 8.270 nan 0.000 0.475 128 I N -0.010 120.499 120.570 -0.101 0.000 2.716 128 I HA -0.090 4.077 4.170 -0.004 0.000 0.259 128 I C 2.304 178.336 176.117 -0.141 0.000 1.172 128 I CA 0.525 61.741 61.300 -0.140 0.000 1.478 128 I CB -0.318 37.498 38.000 -0.305 0.000 1.104 128 I HN 0.038 nan 8.210 nan 0.000 0.439 129 A N 0.917 123.670 122.820 -0.111 0.000 1.908 129 A HA -0.310 4.008 4.320 -0.004 0.000 0.218 129 A C 1.990 179.540 177.584 -0.057 0.000 1.181 129 A CA 2.488 54.501 52.037 -0.040 0.000 0.627 129 A CB -0.654 18.345 19.000 -0.002 0.000 0.818 129 A HN 0.392 nan 8.150 nan 0.000 0.445 130 D N -0.595 119.753 120.400 -0.087 0.000 2.123 130 D HA -0.120 4.518 4.640 -0.004 0.000 0.200 130 D C 2.070 178.289 176.300 -0.135 0.000 0.976 130 D CA 1.853 55.794 54.000 -0.098 0.000 0.831 130 D CB -0.153 40.587 40.800 -0.101 0.000 0.974 130 D HN 0.345 nan 8.370 nan 0.000 0.469 131 V N -1.071 118.716 119.914 -0.212 0.000 2.407 131 V HA -0.129 3.989 4.120 -0.004 0.000 0.248 131 V C 2.431 178.442 176.094 -0.139 0.000 1.055 131 V CA 1.235 63.382 62.300 -0.254 0.000 1.049 131 V CB -0.605 30.912 31.823 -0.510 0.000 0.662 131 V HN 0.070 nan 8.190 nan 0.000 0.455 132 R N 0.608 121.053 120.500 -0.091 0.000 2.062 132 R HA -0.083 4.254 4.340 -0.004 0.000 0.231 132 R C 2.512 178.788 176.300 -0.041 0.000 1.136 132 R CA 2.097 58.177 56.100 -0.033 0.000 0.948 132 R CB -0.709 29.596 30.300 0.008 0.000 0.845 132 R HN 0.453 nan 8.270 nan 0.000 0.430 133 R N -0.128 120.346 120.500 -0.044 0.000 2.083 133 R HA -0.065 4.272 4.340 -0.004 0.000 0.237 133 R C 2.324 178.588 176.300 -0.061 0.000 1.137 133 R CA 1.955 58.029 56.100 -0.044 0.000 0.951 133 R CB -0.449 29.828 30.300 -0.038 0.000 0.851 133 R HN 0.133 nan 8.270 nan 0.000 0.434 134 M N -0.593 118.963 119.600 -0.073 0.000 2.159 134 M HA -0.119 4.358 4.480 -0.004 0.000 0.263 134 M C 2.031 178.281 176.300 -0.084 0.000 1.063 134 M CA 2.095 57.347 55.300 -0.080 0.000 1.110 134 M CB -0.420 32.126 32.600 -0.092 0.000 1.374 134 M HN 0.335 nan 8.290 nan 0.000 0.411 135 T N -2.400 112.105 114.554 -0.082 0.000 2.904 135 T HA -0.071 4.277 4.350 -0.004 0.000 0.267 135 T C 1.565 176.196 174.700 -0.115 0.000 1.059 135 T CA 1.182 63.232 62.100 -0.084 0.000 1.137 135 T CB -0.494 68.343 68.868 -0.053 0.000 0.879 135 T HN 0.459 nan 8.240 nan 0.000 0.467 136 E N 1.426 121.562 120.200 -0.106 0.000 2.204 136 E HA -0.111 4.236 4.350 -0.004 0.000 0.194 136 E C 2.165 178.688 176.600 -0.127 0.000 0.989 136 E CA 1.115 57.435 56.400 -0.134 0.000 0.824 136 E CB -0.124 29.518 29.700 -0.096 0.000 0.756 136 E HN 0.746 nan 8.360 nan 0.000 0.477 137 E N -0.037 120.103 120.200 -0.099 0.000 2.216 137 E HA -0.067 4.280 4.350 -0.004 0.000 0.192 137 E C 1.590 178.134 176.600 -0.094 0.000 0.988 137 E CA 0.554 56.902 56.400 -0.087 0.000 0.834 137 E CB 0.068 29.726 29.700 -0.070 0.000 0.772 137 E HN 0.160 nan 8.360 nan 0.000 0.479 138 C N 0.568 119.805 119.300 -0.104 0.000 2.697 138 C HA 0.158 4.615 4.460 -0.004 0.000 0.267 138 C C 0.711 175.624 174.990 -0.128 0.000 1.278 138 C CA -0.101 58.856 59.018 -0.101 0.000 1.708 138 C CB -0.858 26.827 27.740 -0.091 0.000 1.860 138 C HN 0.275 nan 8.230 nan 0.000 0.589 139 S N 0.158 115.750 115.700 -0.179 0.000 3.682 139 S HA -0.131 4.337 4.470 -0.004 0.000 0.354 139 S C -0.163 174.253 174.600 -0.307 0.000 1.034 139 S CA 0.303 58.342 58.200 -0.268 0.000 1.084 139 S CB -1.301 61.781 63.200 -0.198 0.000 0.903 139 S HN 0.475 nan 8.310 nan 0.000 0.470 140 V N 0.937 120.693 119.914 -0.263 0.000 2.513 140 V HA 0.522 4.639 4.120 -0.004 0.000 0.299 140 V C 0.317 176.303 176.094 -0.179 0.000 1.035 140 V CA -0.852 61.354 62.300 -0.157 0.000 0.889 140 V CB 1.383 33.176 31.823 -0.051 0.000 0.988 140 V HN 0.528 nan 8.190 nan 0.000 0.440 141 W N 4.365 125.681 121.300 0.026 0.000 2.261 141 W HA 0.578 5.234 4.660 -0.007 0.000 0.323 141 W C -0.202 176.354 176.519 0.061 0.000 1.243 141 W CA -0.319 57.049 57.345 0.039 0.000 1.210 141 W CB 0.807 30.291 29.460 0.039 0.000 1.149 141 W HN 0.345 nan 8.180 nan 0.000 0.562 142 L N 4.165 125.571 121.223 0.305 0.000 2.287 142 L HA 0.587 4.924 4.340 -0.004 0.000 0.287 142 L C -0.891 176.118 176.870 0.233 0.000 1.022 142 L CA -0.653 54.322 54.840 0.225 0.000 0.814 142 L CB 1.073 43.227 42.059 0.159 0.000 1.217 142 L HN 0.186 nan 8.230 nan 0.000 0.420 143 V N 6.258 126.303 119.914 0.219 0.000 2.350 143 V HA 0.414 4.532 4.120 -0.004 0.000 0.276 143 V C -0.234 175.972 176.094 0.186 0.000 1.028 143 V CA -0.611 61.805 62.300 0.193 0.000 0.860 143 V CB 1.571 33.511 31.823 0.195 0.000 0.990 143 V HN 0.516 nan 8.190 nan 0.000 0.453 144 V N 5.499 125.510 119.914 0.162 0.000 2.370 144 V HA 0.570 4.688 4.120 -0.004 0.000 0.283 144 V C 0.316 176.460 176.094 0.083 0.000 1.023 144 V CA -0.116 62.275 62.300 0.151 0.000 0.857 144 V CB 1.788 33.718 31.823 0.179 0.000 0.985 144 V HN 1.017 nan 8.190 nan 0.000 0.443 145 S N 5.331 121.058 115.700 0.044 0.000 2.638 145 S HA 0.957 5.425 4.470 -0.004 0.000 0.302 145 S C -0.726 173.774 174.600 -0.168 0.000 1.096 145 S CA -1.017 57.137 58.200 -0.078 0.000 0.953 145 S CB 2.683 65.859 63.200 -0.040 0.000 1.107 145 S HN 0.685 nan 8.310 nan 0.000 0.503 146 R N 0.427 120.686 120.500 -0.402 0.000 2.535 146 R HA 0.536 4.874 4.340 -0.004 0.000 0.274 146 R C -2.306 173.595 176.300 -0.665 0.000 1.090 146 R CA -0.221 55.637 56.100 -0.404 0.000 0.930 146 R CB 0.870 31.001 30.300 -0.282 0.000 1.223 146 R HN 0.975 nan 8.270 nan 0.000 0.441 147 H N 2.978 121.878 119.070 -0.284 0.000 2.529 147 H HA 0.393 4.947 4.556 -0.004 0.000 0.348 147 H C -1.212 173.926 175.328 -0.317 0.000 1.079 147 H CA -0.480 55.434 56.048 -0.224 0.000 1.198 147 H CB 1.330 31.090 29.762 -0.003 0.000 1.521 147 H HN 0.459 nan 8.280 nan 0.000 0.514 148 Y N 2.317 122.598 120.300 -0.031 0.000 2.464 148 Y HA 0.196 4.744 4.550 -0.004 0.000 0.326 148 Y C 0.002 175.851 175.900 -0.085 0.000 0.969 148 Y CA -0.547 57.549 58.100 -0.007 0.000 1.270 148 Y CB 0.281 38.713 38.460 -0.046 0.000 1.103 148 Y HN 0.684 nan 8.280 nan 0.000 0.491 149 F N 0.191 120.214 119.950 0.122 0.000 2.743 149 F HA -0.025 4.499 4.527 -0.005 0.000 0.297 149 F C 1.248 177.089 175.800 0.068 0.000 1.131 149 F CA 0.792 58.839 58.000 0.078 0.000 1.426 149 F CB 0.317 39.338 39.000 0.035 0.000 1.116 149 F HN 0.461 nan 8.300 nan 0.000 0.583 150 D N -0.660 119.872 120.400 0.220 0.000 2.333 150 D HA 0.231 4.869 4.640 -0.004 0.000 0.208 150 D C 1.341 177.689 176.300 0.080 0.000 0.984 150 D CA 0.939 55.022 54.000 0.137 0.000 0.873 150 D CB 0.379 41.250 40.800 0.118 0.000 0.935 150 D HN 0.312 nan 8.370 nan 0.000 0.521 151 G N -1.287 107.552 108.800 0.065 0.000 2.356 151 G HA2 0.273 4.231 3.960 -0.004 0.000 0.281 151 G HA3 0.273 4.231 3.960 -0.004 0.000 0.281 151 G C -1.405 173.468 174.900 -0.045 0.000 1.246 151 G CA -0.572 44.530 45.100 0.003 0.000 0.889 151 G HN -0.100 nan 8.290 nan 0.000 0.486 152 T N 2.766 117.262 114.554 -0.097 0.000 2.833 152 T HA 0.642 4.990 4.350 -0.004 0.000 0.297 152 T C -2.393 172.170 174.700 -0.229 0.000 1.015 152 T CA -0.452 61.549 62.100 -0.165 0.000 0.963 152 T CB 1.694 70.491 68.868 -0.118 0.000 0.955 152 T HN 0.370 nan 8.240 nan 0.000 0.449 153 P HA 0.274 nan 4.420 nan 0.000 0.273 153 P C 0.272 177.432 177.300 -0.234 0.000 1.250 153 P CA -0.677 62.199 63.100 -0.373 0.000 0.793 153 P CB 0.645 31.956 31.700 -0.648 0.000 1.011 154 R N 0.675 121.074 120.500 -0.169 0.000 2.738 154 R HA 0.053 4.390 4.340 -0.004 0.000 0.268 154 R C 1.567 177.797 176.300 -0.116 0.000 1.062 154 R CA -0.193 55.835 56.100 -0.119 0.000 1.158 154 R CB 0.181 30.429 30.300 -0.087 0.000 1.046 154 R HN 0.501 nan 8.270 nan 0.000 0.493 155 K N 2.019 122.364 120.400 -0.091 0.000 2.074 155 K HA -0.246 4.072 4.320 -0.004 0.000 0.209 155 K C 1.768 178.330 176.600 -0.063 0.000 1.048 155 K CA 2.248 58.489 56.287 -0.077 0.000 0.926 155 K CB 0.037 32.498 32.500 -0.066 0.000 0.713 155 K HN 0.686 nan 8.250 nan 0.000 0.444 156 E N -0.530 119.636 120.200 -0.056 0.000 2.097 156 E HA -0.207 4.140 4.350 -0.004 0.000 0.196 156 E C 1.634 178.211 176.600 -0.040 0.000 1.000 156 E CA 1.836 58.211 56.400 -0.042 0.000 0.804 156 E CB -0.561 29.117 29.700 -0.038 0.000 0.740 156 E HN 0.190 nan 8.360 nan 0.000 0.454 157 T N 1.700 116.219 114.554 -0.058 0.000 2.777 157 T HA -0.029 4.318 4.350 -0.004 0.000 0.266 157 T C 1.964 176.647 174.700 -0.028 0.000 1.040 157 T CA 1.166 63.236 62.100 -0.049 0.000 1.141 157 T CB -0.175 68.634 68.868 -0.098 0.000 0.868 157 T HN 0.127 nan 8.240 nan 0.000 0.444 158 L N 0.270 121.458 121.223 -0.058 0.000 2.056 158 L HA -0.055 4.283 4.340 -0.004 0.000 0.207 158 L C 2.313 179.184 176.870 0.002 0.000 1.078 158 L CA 0.726 55.555 54.840 -0.018 0.000 0.749 158 L CB -0.622 41.407 42.059 -0.051 0.000 0.901 158 L HN 0.211 nan 8.230 nan 0.000 0.433 159 L N 0.146 121.361 121.223 -0.013 0.000 2.083 159 L HA -0.148 4.190 4.340 -0.004 0.000 0.209 159 L C 2.815 179.686 176.870 0.001 0.000 1.083 159 L CA 1.978 56.814 54.840 -0.005 0.000 0.752 159 L CB -1.324 40.728 42.059 -0.013 0.000 0.899 159 L HN 0.165 nan 8.230 nan 0.000 0.433 160 A N -0.641 122.179 122.820 0.000 0.000 1.877 160 A HA -0.219 4.099 4.320 -0.004 0.000 0.216 160 A C 2.057 179.649 177.584 0.013 0.000 1.186 160 A CA 1.863 53.901 52.037 0.002 0.000 0.620 160 A CB -0.648 18.353 19.000 0.002 0.000 0.822 160 A HN 0.401 nan 8.150 nan 0.000 0.443 161 D N -0.234 120.188 120.400 0.038 0.000 2.104 161 D HA -0.173 4.465 4.640 -0.004 0.000 0.194 161 D C 2.041 178.364 176.300 0.038 0.000 0.994 161 D CA 1.627 55.659 54.000 0.053 0.000 0.830 161 D CB -0.386 40.469 40.800 0.091 0.000 0.959 161 D HN 0.499 nan 8.370 nan 0.000 0.452 162 M N 0.051 119.669 119.600 0.031 0.000 2.175 162 M HA -0.090 4.388 4.480 -0.004 0.000 0.264 162 M C 2.304 178.620 176.300 0.026 0.000 1.063 162 M CA 1.124 56.442 55.300 0.031 0.000 1.119 162 M CB -0.070 32.546 32.600 0.027 0.000 1.377 162 M HN -0.082 nan 8.290 nan 0.000 0.415 163 R N -0.094 120.412 120.500 0.010 0.000 2.066 163 R HA -0.136 4.202 4.340 -0.004 0.000 0.232 163 R C 2.258 178.541 176.300 -0.028 0.000 1.131 163 R CA 1.393 57.490 56.100 -0.005 0.000 0.955 163 R CB -0.345 29.947 30.300 -0.014 0.000 0.851 163 R HN 0.484 nan 8.270 nan 0.000 0.432 164 Q N 0.094 119.869 119.800 -0.042 0.000 2.014 164 Q HA -0.223 4.115 4.340 -0.004 0.000 0.207 164 Q C 2.258 178.223 176.000 -0.059 0.000 0.993 164 Q CA 1.948 57.682 55.803 -0.114 0.000 0.850 164 Q CB -0.263 28.445 28.738 -0.051 0.000 0.916 164 Q HN 0.386 nan 8.270 nan 0.000 0.417 165 A N 1.142 124.002 122.820 0.067 0.000 1.884 165 A HA -0.324 3.993 4.320 -0.004 0.000 0.219 165 A C 1.915 179.583 177.584 0.140 0.000 1.197 165 A CA 2.069 54.199 52.037 0.154 0.000 0.637 165 A CB -0.848 18.222 19.000 0.116 0.000 0.827 165 A HN 0.565 nan 8.150 nan 0.000 0.450 166 E N -0.619 119.629 120.200 0.080 0.000 2.077 166 E HA -0.243 4.105 4.350 -0.004 0.000 0.193 166 E C 2.292 178.930 176.600 0.063 0.000 0.989 166 E CA 1.161 57.608 56.400 0.077 0.000 0.800 166 E CB -0.192 29.540 29.700 0.054 0.000 0.746 166 E HN 0.595 nan 8.360 nan 0.000 0.452 167 R N -0.557 119.941 120.500 -0.003 0.000 2.127 167 R HA -0.162 4.175 4.340 -0.004 0.000 0.238 167 R C 1.740 178.046 176.300 0.010 0.000 1.134 167 R CA 1.500 57.570 56.100 -0.050 0.000 0.975 167 R CB -0.270 29.927 30.300 -0.172 0.000 0.865 167 R HN 0.388 nan 8.270 nan 0.000 0.447 168 Y N -0.986 119.347 120.300 0.056 0.000 2.578 168 Y HA 0.022 4.569 4.550 -0.004 0.000 0.297 168 Y C 1.490 177.430 175.900 0.066 0.000 1.176 168 Y CA 0.112 58.251 58.100 0.064 0.000 1.315 168 Y CB 0.708 39.216 38.460 0.080 0.000 1.031 168 Y HN 0.498 nan 8.280 nan 0.000 0.524 169 G N -0.155 108.770 108.800 0.207 0.000 2.179 169 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.220 169 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.220 169 G C 0.307 175.297 174.900 0.151 0.000 0.990 169 G CA -0.245 44.946 45.100 0.151 0.000 0.646 169 G HN 0.522 nan 8.290 nan 0.000 0.517 170 A N 0.202 123.127 122.820 0.174 0.000 2.555 170 A HA 0.460 4.778 4.320 -0.004 0.000 0.233 170 A C 1.220 178.910 177.584 0.177 0.000 1.060 170 A CA 1.133 53.274 52.037 0.174 0.000 0.759 170 A CB 0.266 19.369 19.000 0.172 0.000 0.995 170 A HN 0.239 nan 8.150 nan 0.000 0.506 171 D N 0.123 120.653 120.400 0.217 0.000 2.301 171 D HA 0.180 4.817 4.640 -0.004 0.000 0.206 171 D C 0.114 176.523 176.300 0.181 0.000 0.979 171 D CA 1.235 55.395 54.000 0.267 0.000 0.874 171 D CB 0.225 41.311 40.800 0.476 0.000 0.968 171 D HN 0.518 nan 8.370 nan 0.000 0.510 172 I N 0.376 121.043 120.570 0.161 0.000 2.644 172 I HA 0.357 4.524 4.170 -0.004 0.000 0.291 172 I C -1.020 175.165 176.117 0.115 0.000 1.180 172 I CA -0.975 60.396 61.300 0.119 0.000 1.040 172 I CB 2.462 40.525 38.000 0.106 0.000 1.255 172 I HN -0.256 nan 8.210 nan 0.000 0.422 173 A N 5.882 128.756 122.820 0.090 0.000 2.292 173 A HA 0.679 4.997 4.320 -0.004 0.000 0.319 173 A C -0.635 176.974 177.584 0.043 0.000 1.206 173 A CA -0.488 51.592 52.037 0.071 0.000 0.835 173 A CB 1.088 20.125 19.000 0.061 0.000 1.164 173 A HN 0.706 nan 8.150 nan 0.000 0.505 174 K N 2.011 122.416 120.400 0.008 0.000 2.345 174 K HA 0.646 4.963 4.320 -0.004 0.000 0.255 174 K C -1.995 174.518 176.600 -0.146 0.000 0.934 174 K CA -0.457 55.799 56.287 -0.052 0.000 0.801 174 K CB 1.984 34.453 32.500 -0.051 0.000 1.137 174 K HN 0.621 nan 8.250 nan 0.000 0.424 175 V N 2.974 122.802 119.914 -0.143 0.000 2.668 175 V HA 0.811 4.928 4.120 -0.004 0.000 0.304 175 V C -1.699 174.304 176.094 -0.152 0.000 1.071 175 V CA -0.309 61.898 62.300 -0.156 0.000 0.894 175 V CB 1.646 33.450 31.823 -0.032 0.000 1.008 175 V HN 0.953 nan 8.190 nan 0.000 0.425 176 A N 5.935 128.639 122.820 -0.194 0.000 2.386 176 A HA 0.981 5.299 4.320 -0.004 0.000 0.311 176 A C -0.738 176.802 177.584 -0.073 0.000 1.068 176 A CA -0.104 51.844 52.037 -0.149 0.000 0.743 176 A CB 1.990 20.888 19.000 -0.171 0.000 1.258 176 A HN 2.035 nan 8.150 nan 0.000 0.429 177 V N -0.649 119.213 119.914 -0.086 0.000 3.102 177 V HA 0.890 5.007 4.120 -0.004 0.000 0.312 177 V C -0.660 175.361 176.094 -0.122 0.000 1.135 177 V CA -0.962 61.305 62.300 -0.054 0.000 1.022 177 V CB 1.932 33.725 31.823 -0.050 0.000 1.056 177 V HN 0.996 nan 8.190 nan 0.000 0.436 178 M N 5.062 124.605 119.600 -0.095 0.000 2.044 178 M HA 0.636 5.114 4.480 -0.004 0.000 0.333 178 M C -2.789 173.484 176.300 -0.045 0.000 1.004 178 M CA -2.454 52.799 55.300 -0.079 0.000 0.954 178 M CB 1.614 34.185 32.600 -0.049 0.000 1.468 178 M HN 0.660 nan 8.290 nan 0.000 0.414 179 P HA 0.211 nan 4.420 nan 0.000 0.279 179 P C -0.993 176.294 177.300 -0.022 0.000 1.239 179 P CA -0.044 63.033 63.100 -0.037 0.000 0.789 179 P CB 1.010 32.687 31.700 -0.038 0.000 0.933 180 K N 0.420 120.806 120.400 -0.024 0.000 2.402 180 K HA 0.198 4.515 4.320 -0.004 0.000 0.204 180 K C 0.421 177.011 176.600 -0.017 0.000 1.056 180 K CA 0.039 56.317 56.287 -0.014 0.000 1.069 180 K CB 0.550 33.042 32.500 -0.013 0.000 0.888 180 K HN 0.633 nan 8.250 nan 0.000 0.546 181 S N -1.497 114.189 115.700 -0.024 0.000 2.611 181 S HA 0.276 4.744 4.470 -0.004 0.000 0.268 181 S C -2.803 171.779 174.600 -0.030 0.000 1.156 181 S CA -1.130 57.055 58.200 -0.024 0.000 0.817 181 S CB 1.735 64.919 63.200 -0.026 0.000 1.122 181 S HN -0.302 nan 8.310 nan 0.000 0.466 182 P HA 0.012 nan 4.420 nan 0.000 0.220 182 P C 0.925 178.197 177.300 -0.047 0.000 1.148 182 P CA 1.195 64.275 63.100 -0.034 0.000 0.803 182 P CB 0.016 31.698 31.700 -0.029 0.000 0.782 183 E N -0.475 119.697 120.200 -0.046 0.000 2.118 183 E HA -0.179 4.168 4.350 -0.004 0.000 0.195 183 E C 1.633 178.194 176.600 -0.064 0.000 0.992 183 E CA 1.213 57.580 56.400 -0.054 0.000 0.804 183 E CB -0.773 28.899 29.700 -0.048 0.000 0.741 183 E HN 0.267 nan 8.360 nan 0.000 0.458 184 D N -0.509 119.855 120.400 -0.060 0.000 2.178 184 D HA -0.095 4.542 4.640 -0.004 0.000 0.202 184 D C 1.864 178.119 176.300 -0.075 0.000 0.974 184 D CA 0.606 54.565 54.000 -0.069 0.000 0.841 184 D CB -0.071 40.691 40.800 -0.062 0.000 0.953 184 D HN 0.051 nan 8.370 nan 0.000 0.478 185 V N 0.933 120.806 119.914 -0.069 0.000 2.427 185 V HA -0.190 3.927 4.120 -0.004 0.000 0.248 185 V C 2.577 178.609 176.094 -0.105 0.000 1.051 185 V CA 1.042 63.297 62.300 -0.074 0.000 1.048 185 V CB -0.379 31.409 31.823 -0.058 0.000 0.666 185 V HN 0.193 nan 8.190 nan 0.000 0.456 186 L N -0.648 120.509 121.223 -0.111 0.000 2.056 186 L HA -0.122 4.215 4.340 -0.004 0.000 0.207 186 L C 2.486 179.268 176.870 -0.145 0.000 1.078 186 L CA 0.948 55.700 54.840 -0.147 0.000 0.749 186 L CB -0.639 41.346 42.059 -0.124 0.000 0.901 186 L HN 0.174 nan 8.230 nan 0.000 0.433 187 V N 0.040 119.886 119.914 -0.113 0.000 2.332 187 V HA -0.307 3.811 4.120 -0.004 0.000 0.248 187 V C 2.415 178.444 176.094 -0.109 0.000 1.055 187 V CA 1.806 64.043 62.300 -0.106 0.000 1.038 187 V CB -0.398 31.367 31.823 -0.096 0.000 0.651 187 V HN 0.322 nan 8.190 nan 0.000 0.450 188 L N -0.464 120.695 121.223 -0.105 0.000 2.046 188 L HA -0.129 4.208 4.340 -0.004 0.000 0.208 188 L C 2.173 178.983 176.870 -0.099 0.000 1.077 188 L CA 1.861 56.647 54.840 -0.090 0.000 0.747 188 L CB -0.535 41.479 42.059 -0.076 0.000 0.896 188 L HN 0.209 nan 8.230 nan 0.000 0.432 189 L N -1.138 119.991 121.223 -0.157 0.000 2.083 189 L HA -0.229 4.109 4.340 -0.004 0.000 0.209 189 L C 2.608 179.335 176.870 -0.238 0.000 1.083 189 L CA 1.347 56.037 54.840 -0.250 0.000 0.752 189 L CB -0.593 41.169 42.059 -0.495 0.000 0.899 189 L HN 0.395 nan 8.230 nan 0.000 0.433 190 Q N -0.207 119.471 119.800 -0.203 0.000 2.079 190 Q HA -0.149 4.189 4.340 -0.004 0.000 0.200 190 Q C 2.468 178.422 176.000 -0.077 0.000 0.974 190 Q CA 1.468 57.186 55.803 -0.142 0.000 0.840 190 Q CB -0.261 28.404 28.738 -0.122 0.000 0.898 190 Q HN 0.544 nan 8.270 nan 0.000 0.430 191 A N 0.702 123.480 122.820 -0.070 0.000 1.902 191 A HA -0.174 4.143 4.320 -0.004 0.000 0.217 191 A C 2.254 179.829 177.584 -0.015 0.000 1.181 191 A CA 1.843 53.855 52.037 -0.041 0.000 0.623 191 A CB -0.896 18.076 19.000 -0.047 0.000 0.818 191 A HN 0.319 nan 8.150 nan 0.000 0.443 192 T N -0.330 114.218 114.554 -0.010 0.000 2.708 192 T HA -0.150 4.198 4.350 -0.004 0.000 0.266 192 T C 1.912 176.648 174.700 0.061 0.000 1.037 192 T CA 1.727 63.847 62.100 0.033 0.000 1.146 192 T CB -0.250 68.652 68.868 0.056 0.000 0.865 192 T HN 0.620 nan 8.240 nan 0.000 0.435 193 E N 1.456 121.695 120.200 0.065 0.000 2.051 193 E HA -0.154 4.194 4.350 -0.004 0.000 0.192 193 E C 2.129 178.761 176.600 0.054 0.000 0.991 193 E CA 1.609 58.070 56.400 0.101 0.000 0.799 193 E CB -0.273 29.496 29.700 0.116 0.000 0.748 193 E HN 0.614 nan 8.360 nan 0.000 0.449 194 E N -0.728 119.486 120.200 0.023 0.000 2.077 194 E HA -0.171 4.176 4.350 -0.004 0.000 0.193 194 E C 1.915 178.526 176.600 0.018 0.000 0.989 194 E CA 1.065 57.473 56.400 0.014 0.000 0.800 194 E CB -0.264 29.434 29.700 -0.003 0.000 0.746 194 E HN 0.345 nan 8.360 nan 0.000 0.452 195 A N 1.259 124.091 122.820 0.020 0.000 1.969 195 A HA -0.187 4.131 4.320 -0.004 0.000 0.218 195 A C 2.126 179.729 177.584 0.033 0.000 1.169 195 A CA 1.507 53.559 52.037 0.024 0.000 0.635 195 A CB -0.525 18.490 19.000 0.024 0.000 0.810 195 A HN 0.235 nan 8.150 nan 0.000 0.445 196 R N -0.397 120.128 120.500 0.042 0.000 2.152 196 R HA -0.056 4.281 4.340 -0.004 0.000 0.232 196 R C 2.007 178.328 176.300 0.036 0.000 1.117 196 R CA 1.422 57.549 56.100 0.046 0.000 0.981 196 R CB -0.194 30.139 30.300 0.056 0.000 0.870 196 R HN 0.481 nan 8.270 nan 0.000 0.451 197 R N -0.455 120.063 120.500 0.031 0.000 2.246 197 R HA -0.019 4.318 4.340 -0.004 0.000 0.199 197 R C 1.816 178.129 176.300 0.021 0.000 0.984 197 R CA 1.092 57.206 56.100 0.024 0.000 1.015 197 R CB 0.142 30.454 30.300 0.021 0.000 0.930 197 R HN 0.400 nan 8.270 nan 0.000 0.475 198 E N 0.227 120.439 120.200 0.021 0.000 2.290 198 E HA 0.068 4.415 4.350 -0.004 0.000 0.197 198 E C 0.021 176.634 176.600 0.022 0.000 0.948 198 E CA 0.088 56.499 56.400 0.018 0.000 0.895 198 E CB 0.477 30.185 29.700 0.013 0.000 0.865 198 E HN 0.082 nan 8.360 nan 0.000 0.486 199 L N 0.326 121.566 121.223 0.028 0.000 2.375 199 L HA 0.444 4.781 4.340 -0.004 0.000 0.268 199 L C 0.681 177.576 176.870 0.041 0.000 1.058 199 L CA -0.226 54.634 54.840 0.034 0.000 0.803 199 L CB 1.547 43.630 42.059 0.039 0.000 1.212 199 L HN -0.007 nan 8.230 nan 0.000 0.451 200 A N 2.156 125.004 122.820 0.047 0.000 2.387 200 A HA 0.366 4.683 4.320 -0.004 0.000 0.234 200 A C 0.368 177.992 177.584 0.068 0.000 1.253 200 A CA -0.092 51.977 52.037 0.054 0.000 0.894 200 A CB -0.351 18.681 19.000 0.055 0.000 0.963 200 A HN 0.597 nan 8.150 nan 0.000 0.508 201 I N -3.524 117.087 120.570 0.069 0.000 2.846 201 I HA 0.613 4.780 4.170 -0.004 0.000 0.307 201 I C -2.897 173.261 176.117 0.069 0.000 1.053 201 I CA -3.034 58.314 61.300 0.079 0.000 1.050 201 I CB 2.107 40.164 38.000 0.094 0.000 1.239 201 I HN -0.203 nan 8.210 nan 0.000 0.439 202 P HA 0.289 nan 4.420 nan 0.000 0.272 202 P C -1.087 176.254 177.300 0.068 0.000 1.223 202 P CA -0.021 63.116 63.100 0.062 0.000 0.784 202 P CB 0.938 32.666 31.700 0.046 0.000 0.923 203 L N 2.131 123.397 121.223 0.072 0.000 2.342 203 L HA 0.587 4.924 4.340 -0.004 0.000 0.271 203 L C 0.270 177.189 176.870 0.082 0.000 1.008 203 L CA -0.895 53.988 54.840 0.071 0.000 0.818 203 L CB 1.660 43.758 42.059 0.065 0.000 1.296 203 L HN 0.213 nan 8.230 nan 0.000 0.427 204 I N 1.767 122.378 120.570 0.069 0.000 2.439 204 I HA 0.353 4.520 4.170 -0.004 0.000 0.283 204 I C -0.380 175.747 176.117 0.016 0.000 1.023 204 I CA -0.194 61.151 61.300 0.074 0.000 1.100 204 I CB 2.011 40.072 38.000 0.102 0.000 1.238 204 I HN 0.664 nan 8.210 nan 0.000 0.445 205 T N 4.728 119.298 114.554 0.027 0.000 2.916 205 T HA 0.883 5.231 4.350 -0.004 0.000 0.292 205 T C -0.576 174.118 174.700 -0.010 0.000 1.055 205 T CA -0.785 61.309 62.100 -0.009 0.000 1.009 205 T CB 2.497 71.371 68.868 0.010 0.000 1.118 205 T HN 0.510 nan 8.240 nan 0.000 0.497 206 M N 0.375 119.948 119.600 -0.046 0.000 2.490 206 M HA 0.726 5.203 4.480 -0.004 0.000 0.286 206 M C -1.908 174.358 176.300 -0.056 0.000 1.185 206 M CA -0.982 54.296 55.300 -0.036 0.000 0.912 206 M CB 1.306 33.870 32.600 -0.060 0.000 1.744 206 M HN 0.973 nan 8.290 nan 0.000 0.494 207 A N 4.094 126.891 122.820 -0.038 0.000 2.276 207 A HA 0.799 5.116 4.320 -0.004 0.000 0.316 207 A C -0.145 177.412 177.584 -0.045 0.000 1.229 207 A CA -0.722 51.284 52.037 -0.051 0.000 0.851 207 A CB 0.840 19.816 19.000 -0.041 0.000 1.165 207 A HN 0.975 nan 8.150 nan 0.000 0.513 208 M N 1.644 121.200 119.600 -0.073 0.000 2.114 208 M HA 0.509 4.986 4.480 -0.004 0.000 0.280 208 M C 1.177 177.467 176.300 -0.016 0.000 1.209 208 M CA 1.103 56.370 55.300 -0.054 0.000 1.044 208 M CB 0.391 32.920 32.600 -0.117 0.000 1.404 208 M HN 1.304 nan 8.290 nan 0.000 0.499 209 G N -0.186 108.623 108.800 0.014 0.000 2.804 209 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.230 209 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.230 209 G C 0.481 175.397 174.900 0.026 0.000 1.386 209 G CA -0.323 44.794 45.100 0.028 0.000 0.875 209 G HN 1.046 nan 8.290 nan 0.000 0.557 210 G N -0.795 108.021 108.800 0.027 0.000 2.459 210 G HA2 -0.028 3.929 3.960 -0.004 0.000 0.217 210 G HA3 -0.028 3.929 3.960 -0.004 0.000 0.217 210 G C 2.010 176.921 174.900 0.019 0.000 1.183 210 G CA 1.416 46.531 45.100 0.025 0.000 0.776 210 G HN 0.897 nan 8.290 nan 0.000 0.552 211 L N 0.740 121.969 121.223 0.011 0.000 2.127 211 L HA -0.049 4.288 4.340 -0.004 0.000 0.211 211 L C 2.831 179.702 176.870 0.001 0.000 1.089 211 L CA 0.950 55.792 54.840 0.003 0.000 0.757 211 L CB -0.315 41.741 42.059 -0.006 0.000 0.899 211 L HN 0.367 nan 8.230 nan 0.000 0.434 212 G N -1.664 107.137 108.800 0.002 0.000 3.088 212 G HA2 0.111 4.069 3.960 -0.004 0.000 0.212 212 G HA3 0.111 4.069 3.960 -0.004 0.000 0.212 212 G C 1.609 176.523 174.900 0.023 0.000 1.173 212 G CA 0.506 45.607 45.100 0.003 0.000 0.779 212 G HN 0.409 nan 8.290 nan 0.000 0.540 213 A N 1.137 123.976 122.820 0.031 0.000 1.948 213 A HA -0.126 4.192 4.320 -0.004 0.000 0.220 213 A C 2.211 179.831 177.584 0.060 0.000 1.177 213 A CA 1.546 53.612 52.037 0.048 0.000 0.636 213 A CB -0.287 18.741 19.000 0.046 0.000 0.815 213 A HN 0.450 nan 8.150 nan 0.000 0.449 214 I N 0.679 121.279 120.570 0.050 0.000 2.454 214 I HA -0.179 3.988 4.170 -0.004 0.000 0.254 214 I C 2.508 178.673 176.117 0.081 0.000 1.156 214 I CA 2.328 63.665 61.300 0.063 0.000 1.433 214 I CB -0.434 37.592 38.000 0.042 0.000 1.082 214 I HN 0.508 nan 8.210 nan 0.000 0.432 215 T N -2.351 112.242 114.554 0.065 0.000 2.951 215 T HA -0.091 4.256 4.350 -0.004 0.000 0.268 215 T C 2.026 176.798 174.700 0.120 0.000 1.073 215 T CA 0.800 62.947 62.100 0.079 0.000 1.134 215 T CB -0.441 68.450 68.868 0.037 0.000 0.884 215 T HN 0.385 nan 8.240 nan 0.000 0.479 216 R N 0.419 120.988 120.500 0.115 0.000 2.153 216 R HA 0.306 4.644 4.340 -0.004 0.000 0.218 216 R C 2.150 178.564 176.300 0.190 0.000 1.072 216 R CA 0.705 56.892 56.100 0.145 0.000 0.990 216 R CB -0.271 30.103 30.300 0.122 0.000 0.889 216 R HN 0.404 nan 8.270 nan 0.000 0.452 217 L N -1.042 120.293 121.223 0.185 0.000 2.463 217 L HA 0.230 4.567 4.340 -0.004 0.000 0.219 217 L C 1.643 178.717 176.870 0.342 0.000 1.088 217 L CA 0.385 55.363 54.840 0.231 0.000 0.849 217 L CB 0.290 42.448 42.059 0.166 0.000 1.012 217 L HN 0.084 nan 8.230 nan 0.000 0.468 218 A N -0.761 122.199 122.820 0.233 0.000 2.628 218 A HA 0.375 4.692 4.320 -0.004 0.000 0.267 218 A C 1.825 179.387 177.584 -0.037 0.000 1.159 218 A CA 0.445 52.503 52.037 0.035 0.000 0.972 218 A CB -0.178 18.837 19.000 0.025 0.000 1.211 218 A HN 0.246 nan 8.150 nan 0.000 0.576 219 G N 0.409 109.311 108.800 0.170 0.000 2.448 219 G HA2 -0.227 3.731 3.960 -0.004 0.000 0.219 219 G HA3 -0.227 3.731 3.960 -0.004 0.000 0.219 219 G C 1.382 176.372 174.900 0.149 0.000 1.127 219 G CA 1.253 46.476 45.100 0.205 0.000 0.766 219 G HN 0.848 nan 8.290 nan 0.000 0.552 220 W N 0.787 122.126 121.300 0.065 0.000 2.392 220 W HA 0.075 4.734 4.660 -0.002 0.000 0.279 220 W C 1.461 177.927 176.519 -0.088 0.000 1.225 220 W CA 0.132 57.483 57.345 0.009 0.000 1.233 220 W CB -1.149 28.312 29.460 0.003 0.000 1.122 220 W HN 0.179 nan 8.180 nan 0.000 0.561 221 L N -0.271 120.338 121.223 -1.024 0.000 2.362 221 L HA -0.118 4.220 4.340 -0.004 0.000 0.219 221 L C 1.360 177.582 176.870 -1.079 0.000 1.134 221 L CA 1.171 55.276 54.840 -1.226 0.000 0.807 221 L CB -0.646 40.502 42.059 -1.519 0.000 0.927 221 L HN -0.178 nan 8.230 nan 0.000 0.447 222 F N -1.284 118.562 119.950 -0.174 0.000 2.683 222 F HA 0.396 4.920 4.527 -0.004 0.000 0.306 222 F C 1.445 177.231 175.800 -0.025 0.000 1.102 222 F CA 0.237 58.185 58.000 -0.087 0.000 1.244 222 F CB 0.669 39.619 39.000 -0.084 0.000 1.029 222 F HN -0.011 nan 8.300 nan 0.000 0.545 223 G N -0.134 108.718 108.800 0.086 0.000 2.192 223 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.193 223 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.193 223 G C 0.239 175.215 174.900 0.127 0.000 0.999 223 G CA -0.027 45.135 45.100 0.104 0.000 0.659 223 G HN 0.282 nan 8.290 nan 0.000 0.503 224 S N 0.813 116.609 115.700 0.161 0.000 2.422 224 S HA 0.639 5.106 4.470 -0.004 0.000 0.283 224 S C 1.597 176.312 174.600 0.193 0.000 1.163 224 S CA 0.838 59.135 58.200 0.162 0.000 1.054 224 S CB 0.884 64.185 63.200 0.168 0.000 0.967 224 S HN 1.438 nan 8.310 nan 0.000 0.499 225 A N 4.980 127.889 122.820 0.149 0.000 2.119 225 A HA 0.302 4.619 4.320 -0.004 0.000 0.217 225 A C 0.492 178.151 177.584 0.124 0.000 1.153 225 A CA 0.519 52.635 52.037 0.132 0.000 0.692 225 A CB 0.086 19.143 19.000 0.095 0.000 0.799 225 A HN 0.673 nan 8.150 nan 0.000 0.458 226 V N -0.911 119.097 119.914 0.158 0.000 2.760 226 V HA 0.526 4.644 4.120 -0.004 0.000 0.309 226 V C -0.387 175.860 176.094 0.256 0.000 1.077 226 V CA -0.448 61.961 62.300 0.180 0.000 0.910 226 V CB 1.802 33.760 31.823 0.225 0.000 1.008 226 V HN 0.179 nan 8.190 nan 0.000 0.424 227 T N 4.024 118.721 114.554 0.237 0.000 2.829 227 T HA 0.694 5.041 4.350 -0.004 0.000 0.280 227 T C -1.205 173.708 174.700 0.355 0.000 0.999 227 T CA -0.254 62.019 62.100 0.288 0.000 0.983 227 T CB 0.506 69.493 68.868 0.200 0.000 0.968 227 T HN 0.248 nan 8.240 nan 0.000 0.446 228 F N 3.416 123.405 119.950 0.066 0.000 2.411 228 F HA 0.696 5.222 4.527 -0.002 0.000 0.355 228 F C 0.728 176.561 175.800 0.057 0.000 1.117 228 F CA -1.006 57.032 58.000 0.063 0.000 1.139 228 F CB 0.923 39.969 39.000 0.077 0.000 1.120 228 F HN 0.717 nan 8.300 nan 0.000 0.493 229 A N 2.756 125.658 122.820 0.136 0.000 2.423 229 A HA 0.777 5.094 4.320 -0.004 0.000 0.304 229 A C -1.281 176.338 177.584 0.058 0.000 1.104 229 A CA -0.789 51.304 52.037 0.093 0.000 0.757 229 A CB 1.276 20.310 19.000 0.057 0.000 1.313 229 A HN 0.378 nan 8.150 nan 0.000 0.423 230 V N 1.823 121.769 119.914 0.055 0.000 2.427 230 V HA 0.379 4.497 4.120 -0.004 0.000 0.268 230 V C 1.364 177.466 176.094 0.014 0.000 1.046 230 V CA 1.007 63.329 62.300 0.036 0.000 0.970 230 V CB 0.723 32.568 31.823 0.038 0.000 1.001 230 V HN 1.148 nan 8.190 nan 0.000 0.476 231 G N 3.406 112.206 108.800 -0.000 0.000 2.796 231 G HA2 0.031 3.989 3.960 -0.004 0.000 0.210 231 G HA3 0.031 3.989 3.960 -0.004 0.000 0.210 231 G C 0.746 175.639 174.900 -0.012 0.000 1.146 231 G CA 0.686 45.780 45.100 -0.011 0.000 0.779 231 G HN 0.733 nan 8.290 nan 0.000 0.535 232 N N -2.271 116.423 118.700 -0.011 0.000 2.539 232 N HA 0.002 4.740 4.740 -0.004 0.000 0.326 232 N C -0.487 175.014 175.510 -0.015 0.000 0.622 232 N CA -0.167 52.874 53.050 -0.015 0.000 1.237 232 N CB 0.177 38.650 38.487 -0.025 0.000 1.806 232 N HN 0.107 nan 8.380 nan 0.000 1.552 233 Q N 1.083 120.869 119.800 -0.023 0.000 2.351 233 Q HA 0.390 4.728 4.340 -0.004 0.000 0.273 233 Q C -1.330 174.664 176.000 -0.011 0.000 1.077 233 Q CA -0.590 55.195 55.803 -0.031 0.000 0.843 233 Q CB 2.441 31.135 28.738 -0.073 0.000 1.367 233 Q HN 0.140 nan 8.270 nan 0.000 0.449 234 S N -0.064 115.637 115.700 0.002 0.000 2.541 234 S HA 0.247 4.714 4.470 -0.004 0.000 0.283 234 S C 0.544 175.174 174.600 0.051 0.000 1.196 234 S CA -0.202 58.024 58.200 0.044 0.000 1.062 234 S CB 0.772 64.007 63.200 0.060 0.000 1.009 234 S HN 0.680 nan 8.310 nan 0.000 0.502 235 S N 2.643 118.413 115.700 0.116 0.000 2.540 235 S HA 0.630 5.097 4.470 -0.004 0.000 0.222 235 S C 0.172 174.905 174.600 0.222 0.000 1.008 235 S CA 0.083 58.387 58.200 0.173 0.000 0.939 235 S CB 0.168 63.498 63.200 0.218 0.000 0.865 235 S HN 1.195 nan 8.310 nan 0.000 0.499 236 A N 1.983 124.920 122.820 0.196 0.000 2.566 236 A HA 0.724 5.042 4.320 -0.004 0.000 0.297 236 A C -3.231 174.450 177.584 0.162 0.000 1.059 236 A CA -1.573 50.590 52.037 0.210 0.000 0.691 236 A CB 0.746 19.866 19.000 0.199 0.000 1.282 236 A HN 0.136 nan 8.150 nan 0.000 0.401 237 P HA 0.296 nan 4.420 nan 0.000 0.265 237 P C 1.002 178.353 177.300 0.084 0.000 1.193 237 P CA 1.865 65.035 63.100 0.118 0.000 0.765 237 P CB 0.884 32.662 31.700 0.129 0.000 0.823 238 G N 1.882 110.726 108.800 0.074 0.000 2.217 238 G HA2 -0.226 3.732 3.960 -0.004 0.000 0.246 238 G HA3 -0.226 3.732 3.960 -0.004 0.000 0.246 238 G C 0.159 175.104 174.900 0.074 0.000 0.990 238 G CA -0.303 44.834 45.100 0.063 0.000 0.627 238 G HN 0.609 nan 8.290 nan 0.000 0.522 239 Q N 0.327 120.182 119.800 0.092 0.000 2.300 239 Q HA 0.480 4.818 4.340 -0.004 0.000 0.280 239 Q C 0.423 176.474 176.000 0.084 0.000 1.033 239 Q CA 0.441 56.308 55.803 0.108 0.000 0.903 239 Q CB 0.862 29.681 28.738 0.134 0.000 1.195 239 Q HN 0.571 nan 8.270 nan 0.000 0.386 240 I N 3.984 124.604 120.570 0.083 0.000 2.437 240 I HA 0.292 4.460 4.170 -0.004 0.000 0.298 240 I C -2.168 173.982 176.117 0.056 0.000 0.984 240 I CA -2.851 58.488 61.300 0.066 0.000 1.214 240 I CB 1.418 39.458 38.000 0.067 0.000 1.365 240 I HN 0.321 nan 8.210 nan 0.000 0.469 241 P HA -0.041 nan 4.420 nan 0.000 0.264 241 P C 0.789 178.107 177.300 0.030 0.000 1.183 241 P CA 0.136 63.256 63.100 0.032 0.000 0.763 241 P CB 0.583 32.299 31.700 0.026 0.000 0.807 242 I N 3.469 124.051 120.570 0.021 0.000 2.145 242 I HA -0.351 3.817 4.170 -0.004 0.000 0.244 242 I C 1.295 177.418 176.117 0.010 0.000 1.075 242 I CA 2.132 63.440 61.300 0.012 0.000 1.332 242 I CB -0.417 37.583 38.000 -0.001 0.000 1.033 242 I HN 0.287 nan 8.210 nan 0.000 0.410 243 D N 0.724 121.129 120.400 0.009 0.000 2.123 243 D HA -0.183 4.454 4.640 -0.004 0.000 0.196 243 D C 1.884 178.193 176.300 0.016 0.000 0.992 243 D CA 1.579 55.584 54.000 0.008 0.000 0.833 243 D CB -0.480 40.325 40.800 0.008 0.000 0.954 243 D HN 0.475 nan 8.370 nan 0.000 0.455 244 D N -0.029 120.386 120.400 0.024 0.000 2.117 244 D HA -0.083 4.554 4.640 -0.004 0.000 0.198 244 D C 2.323 178.647 176.300 0.040 0.000 0.982 244 D CA 0.386 54.405 54.000 0.033 0.000 0.828 244 D CB -0.203 40.619 40.800 0.036 0.000 0.967 244 D HN 0.080 nan 8.370 nan 0.000 0.464 245 V N 1.829 121.767 119.914 0.041 0.000 2.287 245 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 245 V C 2.546 178.658 176.094 0.029 0.000 1.053 245 V CA 1.456 63.785 62.300 0.048 0.000 1.027 245 V CB -0.361 31.490 31.823 0.047 0.000 0.646 245 V HN 0.120 nan 8.190 nan 0.000 0.447 246 R N 0.090 120.595 120.500 0.008 0.000 2.103 246 R HA -0.152 4.186 4.340 -0.004 0.000 0.242 246 R C 2.351 178.652 176.300 0.001 0.000 1.142 246 R CA 2.032 58.125 56.100 -0.012 0.000 0.960 246 R CB -1.394 28.896 30.300 -0.016 0.000 0.858 246 R HN 0.551 nan 8.270 nan 0.000 0.439 247 T N 1.168 115.732 114.554 0.018 0.000 2.708 247 T HA -0.091 4.257 4.350 -0.004 0.000 0.266 247 T C 2.089 176.818 174.700 0.049 0.000 1.037 247 T CA 1.549 63.666 62.100 0.029 0.000 1.146 247 T CB -0.250 68.638 68.868 0.033 0.000 0.865 247 T HN -0.003 nan 8.240 nan 0.000 0.435 248 V N 1.465 121.417 119.914 0.065 0.000 2.358 248 V HA -0.091 4.027 4.120 -0.004 0.000 0.246 248 V C 2.496 178.665 176.094 0.124 0.000 1.047 248 V CA 1.348 63.708 62.300 0.100 0.000 1.035 248 V CB -0.695 31.194 31.823 0.111 0.000 0.658 248 V HN 0.429 nan 8.190 nan 0.000 0.452 249 L N -0.112 121.161 121.223 0.083 0.000 2.046 249 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 249 L C 2.751 179.629 176.870 0.013 0.000 1.077 249 L CA 1.858 56.721 54.840 0.039 0.000 0.747 249 L CB -0.728 41.258 42.059 -0.121 0.000 0.896 249 L HN 0.419 nan 8.230 nan 0.000 0.432 250 S N 0.435 116.132 115.700 -0.004 0.000 2.359 250 S HA -0.208 4.260 4.470 -0.004 0.000 0.223 250 S C 1.965 176.573 174.600 0.014 0.000 1.039 250 S CA 1.525 59.714 58.200 -0.018 0.000 1.042 250 S CB -0.250 62.941 63.200 -0.014 0.000 0.915 250 S HN 0.305 nan 8.310 nan 0.000 0.439 251 I N 0.692 121.307 120.570 0.074 0.000 2.202 251 I HA -0.130 4.037 4.170 -0.004 0.000 0.242 251 I C 2.354 178.595 176.117 0.206 0.000 1.091 251 I CA 0.770 62.156 61.300 0.144 0.000 1.368 251 I CB -0.364 37.757 38.000 0.201 0.000 1.058 251 I HN 0.308 nan 8.210 nan 0.000 0.410 252 L N 0.628 121.991 121.223 0.232 0.000 2.042 252 L HA -0.253 4.084 4.340 -0.004 0.000 0.210 252 L C 2.563 179.629 176.870 0.327 0.000 1.076 252 L CA 1.923 56.947 54.840 0.308 0.000 0.749 252 L CB -0.708 41.615 42.059 0.440 0.000 0.893 252 L HN 0.268 nan 8.230 nan 0.000 0.432 253 Q N -1.521 118.443 119.800 0.273 0.000 2.079 253 Q HA -0.178 4.159 4.340 -0.004 0.000 0.200 253 Q C 2.027 178.056 176.000 0.048 0.000 0.974 253 Q CA 2.105 58.028 55.803 0.200 0.000 0.840 253 Q CB -0.407 28.328 28.738 -0.005 0.000 0.898 253 Q HN 0.711 nan 8.270 nan 0.000 0.430 254 T N -1.631 112.872 114.554 -0.084 0.000 2.746 254 T HA -0.179 4.169 4.350 -0.004 0.000 0.267 254 T C 1.285 175.781 174.700 -0.339 0.000 1.039 254 T CA 1.182 63.106 62.100 -0.292 0.000 1.142 254 T CB -0.351 68.188 68.868 -0.549 0.000 0.866 254 T HN 0.248 nan 8.240 nan 0.000 0.444 255 Y N 1.272 121.605 120.300 0.056 0.000 2.457 255 Y HA 0.493 5.041 4.550 -0.003 0.000 0.263 255 Y C 1.048 176.966 175.900 0.030 0.000 1.164 255 Y CA -0.953 57.170 58.100 0.038 0.000 1.274 255 Y CB 0.205 38.684 38.460 0.033 0.000 1.097 255 Y HN 0.117 nan 8.280 nan 0.000 0.523 256 S N 2.389 118.179 115.700 0.150 0.000 2.404 256 S HA 0.414 4.881 4.470 -0.004 0.000 0.309 256 S C -0.052 174.577 174.600 0.048 0.000 1.076 256 S CA -0.660 57.584 58.200 0.075 0.000 1.095 256 S CB 0.410 63.629 63.200 0.032 0.000 0.972 256 S HN 0.256 nan 8.310 nan 0.000 0.484 257 R N 0.000 120.517 120.500 0.028 0.000 2.786 257 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 257 R CA 0.000 56.109 56.100 0.016 0.000 0.921 257 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535