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 2bed_1_B DATA FIRST_RESID 23 DATA SEQUENCE LYSLRPEHAR ERLQDDSVET VTSIEQAKVE EKIQEVFSSY KFNHLVPRLV DATA SEQUENCE LQREKHFHYL KRGLRQLTDA YECLDASRPW LCYWILHSLE LLDEPIPQIV DATA SEQUENCE ATDVCQFLEL CQSPDGGFGG GPGQYPHLAP TYAAVNALCI IGTEEAYNVI DATA SEQUENCE NREKLLQYLY SLKQPDGSFL MHVGGEVDVR SAYCAASVAS LTNIITPDLF DATA SEQUENCE EGTAEWIARC QNWEGGIGGV PGMEAHGGYT FCGLAALVIL KKERSLNLKS DATA SEQUENCE LLQWVTSRQM RFEGGFQGRC NKLVDGCYSF WQAGLLPLLH RALHAQGDPA DATA SEQUENCE LSMSHWMFHQ QALQEYILMC CQCPAGGLLD KPGKSRDFYH TCYCLSGLSI DATA SEQUENCE AQHFGSGAML HDVVMGVPEN VLQPTHPVYN IGPDKVIQAT THFLQKPVPG DATA SEQUENCE F 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.784 176.870 -0.143 0.000 1.165 23 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 23 L CB 0.000 41.909 42.059 -0.250 0.000 0.961 24 Y N 2.898 123.079 120.300 -0.198 0.000 2.139 24 Y HA -0.317 4.233 4.550 0.000 0.000 0.282 24 Y C 2.382 178.048 175.900 -0.389 0.000 1.179 24 Y CA 2.478 60.460 58.100 -0.196 0.000 1.161 24 Y CB 0.151 38.532 38.460 -0.131 0.000 0.970 24 Y HN 0.748 nan 8.280 nan 0.000 0.511 25 S N -0.595 114.638 115.700 -0.780 0.000 2.402 25 S HA -0.106 4.364 4.470 0.000 0.000 0.229 25 S C 1.776 175.526 174.600 -1.417 0.000 1.021 25 S CA 1.260 58.556 58.200 -1.505 0.000 0.974 25 S CB -0.655 61.554 63.200 -1.653 0.000 0.800 25 S HN 0.358 nan 8.310 nan 0.000 0.484 26 L N 1.083 121.811 121.223 -0.824 0.000 2.492 26 L HA 0.275 4.615 4.340 0.000 0.000 0.223 26 L C 1.470 178.163 176.870 -0.295 0.000 1.132 26 L CA 0.430 54.988 54.840 -0.469 0.000 0.850 26 L CB -1.462 40.424 42.059 -0.288 0.000 0.966 26 L HN 0.402 nan 8.230 nan 0.000 0.454 27 R N 1.427 121.739 120.500 -0.314 0.000 2.502 27 R HA -0.025 4.315 4.340 0.000 0.000 0.292 27 R C -1.358 174.892 176.300 -0.084 0.000 0.998 27 R CA -0.919 55.089 56.100 -0.154 0.000 1.056 27 R CB 0.831 31.060 30.300 -0.120 0.000 0.939 27 R HN -0.087 nan 8.270 nan 0.000 0.411 28 P HA -0.318 nan 4.420 nan 0.000 0.212 28 P C 0.639 177.962 177.300 0.037 0.000 1.128 28 P CA 1.948 65.056 63.100 0.014 0.000 0.961 28 P CB 0.026 31.734 31.700 0.015 0.000 0.782 29 E N -1.043 119.176 120.200 0.031 0.000 2.333 29 E HA -0.287 4.063 4.350 0.000 0.000 0.200 29 E C 1.781 178.402 176.600 0.036 0.000 1.010 29 E CA 1.394 57.816 56.400 0.036 0.000 0.841 29 E CB -1.651 28.069 29.700 0.033 0.000 0.757 29 E HN 0.514 nan 8.360 nan 0.000 0.508 30 H N 1.157 120.162 119.070 -0.108 0.000 2.489 30 H HA 0.110 4.666 4.556 0.000 0.000 0.293 30 H C 1.721 177.027 175.328 -0.037 0.000 1.066 30 H CA 1.363 57.299 56.048 -0.187 0.000 1.305 30 H CB 0.058 29.570 29.762 -0.417 0.000 1.386 30 H HN 0.257 nan 8.280 nan 0.000 0.551 31 A N 1.535 124.463 122.820 0.180 0.000 1.940 31 A HA -0.199 4.121 4.320 0.000 0.000 0.219 31 A C 2.557 180.233 177.584 0.155 0.000 1.176 31 A CA 1.446 53.629 52.037 0.243 0.000 0.631 31 A CB -0.545 18.554 19.000 0.165 0.000 0.814 31 A HN 0.469 nan 8.150 nan 0.000 0.446 32 R N -0.030 120.508 120.500 0.064 0.000 2.200 32 R HA -0.075 4.265 4.340 0.000 0.000 0.234 32 R C 0.260 176.564 176.300 0.006 0.000 1.127 32 R CA 1.040 57.156 56.100 0.027 0.000 0.989 32 R CB -0.114 30.195 30.300 0.014 0.000 0.869 32 R HN 0.407 nan 8.270 nan 0.000 0.459 33 E N 1.295 121.480 120.200 -0.025 0.000 2.320 33 E HA 0.042 4.392 4.350 0.000 0.000 0.234 33 E C -0.393 176.286 176.600 0.133 0.000 1.290 33 E CA -0.063 56.318 56.400 -0.032 0.000 1.545 33 E CB 0.089 29.636 29.700 -0.256 0.000 1.379 33 E HN 0.025 nan 8.360 nan 0.000 0.437 34 R N 0.728 121.267 120.500 0.065 0.000 2.668 34 R HA 0.290 4.630 4.340 0.000 0.000 0.279 34 R C -0.540 175.700 176.300 -0.100 0.000 0.976 34 R CA -0.946 55.102 56.100 -0.087 0.000 0.978 34 R CB 0.570 30.816 30.300 -0.090 0.000 1.133 34 R HN 0.063 nan 8.270 nan 0.000 0.484 35 L N 2.444 123.570 121.223 -0.162 0.000 2.559 35 L HA 0.060 4.400 4.340 0.000 0.000 0.282 35 L C -0.684 176.145 176.870 -0.069 0.000 1.232 35 L CA 1.363 56.142 54.840 -0.102 0.000 0.885 35 L CB 0.295 42.284 42.059 -0.117 0.000 1.131 35 L HN 0.639 nan 8.230 nan 0.000 0.498 36 Q N 3.557 123.330 119.800 -0.044 0.000 2.454 36 Q HA 0.167 4.507 4.340 0.000 0.000 0.255 36 Q C -0.010 175.975 176.000 -0.025 0.000 1.034 36 Q CA -0.384 55.401 55.803 -0.030 0.000 0.736 36 Q CB 0.948 29.675 28.738 -0.019 0.000 1.210 36 Q HN 0.750 nan 8.270 nan 0.000 0.500 37 D N 1.337 121.721 120.400 -0.027 0.000 2.371 37 D HA -0.162 4.478 4.640 0.000 0.000 0.221 37 D C -0.281 176.012 176.300 -0.012 0.000 0.986 37 D CA 0.394 54.382 54.000 -0.020 0.000 0.899 37 D CB 0.217 41.004 40.800 -0.023 0.000 0.902 37 D HN 0.445 nan 8.370 nan 0.000 0.530 38 D N -0.566 119.828 120.400 -0.011 0.000 3.041 38 D HA -0.194 4.446 4.640 0.000 0.000 0.220 38 D C -0.344 175.953 176.300 -0.006 0.000 1.157 38 D CA 1.011 55.007 54.000 -0.006 0.000 0.876 38 D CB -1.998 38.800 40.800 -0.003 0.000 1.107 38 D HN 0.247 nan 8.370 nan 0.000 0.422 39 S N -2.277 113.418 115.700 -0.009 0.000 3.641 39 S HA -0.199 4.271 4.470 0.000 0.000 0.346 39 S C 0.154 174.751 174.600 -0.006 0.000 1.074 39 S CA 0.842 59.037 58.200 -0.008 0.000 1.026 39 S CB -0.824 62.373 63.200 -0.006 0.000 0.908 39 S HN 0.416 nan 8.310 nan 0.000 0.479 40 V N 1.588 121.498 119.914 -0.006 0.000 2.558 40 V HA 0.221 4.341 4.120 0.000 0.000 0.261 40 V C 0.191 176.282 176.094 -0.005 0.000 0.958 40 V CA -0.608 61.690 62.300 -0.004 0.000 0.852 40 V CB 1.124 32.947 31.823 -0.001 0.000 1.067 40 V HN 0.579 nan 8.190 nan 0.000 0.468 41 E N 1.925 122.122 120.200 -0.006 0.000 2.283 41 E HA 0.674 5.024 4.350 0.000 0.000 0.278 41 E C -0.103 176.495 176.600 -0.003 0.000 1.027 41 E CA -0.440 55.956 56.400 -0.007 0.000 0.843 41 E CB 1.820 31.514 29.700 -0.010 0.000 1.062 41 E HN 0.534 nan 8.360 nan 0.000 0.401 42 T N -1.252 113.301 114.554 -0.002 0.000 2.888 42 T HA 0.220 4.570 4.350 0.000 0.000 0.288 42 T C 1.109 175.810 174.700 0.002 0.000 1.063 42 T CA -0.681 61.421 62.100 0.002 0.000 1.010 42 T CB 1.127 69.999 68.868 0.007 0.000 1.214 42 T HN 0.219 nan 8.240 nan 0.000 0.533 43 V N 1.073 120.990 119.914 0.006 0.000 2.370 43 V HA -0.217 3.903 4.120 0.000 0.000 0.252 43 V C 2.840 178.938 176.094 0.006 0.000 1.068 43 V CA 2.690 64.993 62.300 0.006 0.000 1.061 43 V CB -1.612 30.217 31.823 0.011 0.000 0.656 43 V HN 1.087 nan 8.190 nan 0.000 0.455 44 T N 0.586 115.145 114.554 0.009 0.000 2.643 44 T HA -0.194 4.156 4.350 0.000 0.000 0.264 44 T C 2.152 176.850 174.700 -0.003 0.000 1.045 44 T CA 2.112 64.218 62.100 0.009 0.000 1.155 44 T CB -0.476 68.402 68.868 0.016 0.000 0.863 44 T HN 0.758 nan 8.240 nan 0.000 0.420 45 S N 1.713 117.409 115.700 -0.007 0.000 2.383 45 S HA -0.090 4.380 4.470 0.000 0.000 0.229 45 S C 2.107 176.691 174.600 -0.026 0.000 1.030 45 S CA 1.025 59.214 58.200 -0.019 0.000 1.002 45 S CB -0.948 62.242 63.200 -0.017 0.000 0.829 45 S HN 0.489 nan 8.310 nan 0.000 0.467 46 I N 1.979 122.538 120.570 -0.019 0.000 2.113 46 I HA -0.157 4.013 4.170 0.000 0.000 0.238 46 I C 2.893 178.995 176.117 -0.024 0.000 1.070 46 I CA 1.648 62.935 61.300 -0.022 0.000 1.332 46 I CB -0.486 37.506 38.000 -0.014 0.000 1.044 46 I HN 0.266 nan 8.210 nan 0.000 0.402 47 E N 0.395 120.586 120.200 -0.015 0.000 2.153 47 E HA -0.273 4.077 4.350 0.000 0.000 0.194 47 E C 1.988 178.575 176.600 -0.021 0.000 0.988 47 E CA 1.144 57.537 56.400 -0.013 0.000 0.811 47 E CB -0.317 29.384 29.700 0.001 0.000 0.746 47 E HN 0.461 nan 8.360 nan 0.000 0.466 48 Q N 0.966 120.750 119.800 -0.027 0.000 2.079 48 Q HA -0.012 4.328 4.340 0.000 0.000 0.200 48 Q C 2.007 177.963 176.000 -0.074 0.000 0.974 48 Q CA 1.816 57.594 55.803 -0.042 0.000 0.840 48 Q CB -0.425 28.288 28.738 -0.042 0.000 0.898 48 Q HN 0.183 nan 8.270 nan 0.000 0.430 49 A N 0.831 123.605 122.820 -0.075 0.000 1.908 49 A HA -0.258 4.062 4.320 0.000 0.000 0.218 49 A C 1.999 179.525 177.584 -0.096 0.000 1.181 49 A CA 1.939 53.917 52.037 -0.099 0.000 0.627 49 A CB -0.544 18.411 19.000 -0.075 0.000 0.818 49 A HN 0.450 nan 8.150 nan 0.000 0.445 50 K N -0.480 119.882 120.400 -0.064 0.000 2.032 50 K HA -0.108 4.212 4.320 0.000 0.000 0.209 50 K C 1.913 178.479 176.600 -0.057 0.000 1.048 50 K CA 1.560 57.815 56.287 -0.054 0.000 0.927 50 K CB -0.549 31.930 32.500 -0.035 0.000 0.712 50 K HN 0.318 nan 8.250 nan 0.000 0.441 51 V N 2.089 121.975 119.914 -0.047 0.000 2.255 51 V HA -0.280 3.840 4.120 0.000 0.000 0.247 51 V C 2.099 178.163 176.094 -0.051 0.000 1.051 51 V CA 1.943 64.225 62.300 -0.030 0.000 1.018 51 V CB -0.568 31.253 31.823 -0.003 0.000 0.641 51 V HN 0.356 nan 8.190 nan 0.000 0.445 52 E N -0.185 119.942 120.200 -0.122 0.000 2.097 52 E HA -0.313 4.037 4.350 0.000 0.000 0.196 52 E C 2.207 178.691 176.600 -0.193 0.000 1.000 52 E CA 1.526 57.771 56.400 -0.258 0.000 0.804 52 E CB -0.203 29.130 29.700 -0.611 0.000 0.740 52 E HN 0.628 nan 8.360 nan 0.000 0.454 53 E N 1.625 121.731 120.200 -0.156 0.000 2.049 53 E HA -0.228 4.122 4.350 0.000 0.000 0.198 53 E C 1.722 178.283 176.600 -0.065 0.000 1.007 53 E CA 1.782 58.123 56.400 -0.098 0.000 0.809 53 E CB 0.014 29.666 29.700 -0.079 0.000 0.749 53 E HN 0.125 nan 8.360 nan 0.000 0.450 54 K N -0.132 120.230 120.400 -0.064 0.000 2.057 54 K HA -0.095 4.225 4.320 0.000 0.000 0.207 54 K C 2.149 178.689 176.600 -0.099 0.000 1.049 54 K CA 1.299 57.545 56.287 -0.069 0.000 0.931 54 K CB -0.204 32.262 32.500 -0.058 0.000 0.714 54 K HN 0.190 nan 8.250 nan 0.000 0.440 55 I N 1.644 122.158 120.570 -0.095 0.000 2.163 55 I HA -0.266 3.904 4.170 0.000 0.000 0.243 55 I C 2.585 178.449 176.117 -0.421 0.000 1.085 55 I CA 1.521 62.680 61.300 -0.235 0.000 1.347 55 I CB -1.078 36.865 38.000 -0.094 0.000 1.044 55 I HN 0.237 nan 8.210 nan 0.000 0.408 56 Q N 1.675 121.422 119.800 -0.089 0.000 2.045 56 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 56 Q C 2.035 178.033 176.000 -0.004 0.000 0.991 56 Q CA 2.019 57.862 55.803 0.066 0.000 0.851 56 Q CB -0.310 28.553 28.738 0.209 0.000 0.911 56 Q HN 0.524 nan 8.270 nan 0.000 0.418 57 E N -0.905 119.270 120.200 -0.041 0.000 2.171 57 E HA -0.190 4.160 4.350 0.000 0.000 0.197 57 E C 1.927 178.473 176.600 -0.090 0.000 0.997 57 E CA 1.459 57.827 56.400 -0.054 0.000 0.810 57 E CB -0.088 29.565 29.700 -0.078 0.000 0.738 57 E HN 0.252 nan 8.360 nan 0.000 0.467 58 V N 0.659 120.489 119.914 -0.141 0.000 2.323 58 V HA -0.217 3.903 4.120 0.000 0.000 0.244 58 V C 1.993 178.137 176.094 0.083 0.000 1.041 58 V CA 1.644 63.872 62.300 -0.120 0.000 1.025 58 V CB -0.649 31.074 31.823 -0.167 0.000 0.656 58 V HN 0.264 nan 8.190 nan 0.000 0.451 59 F N 0.724 120.715 119.950 0.068 0.000 2.102 59 F HA -0.183 4.344 4.527 0.000 0.000 0.298 59 F C 2.633 178.519 175.800 0.142 0.000 1.105 59 F CA 1.262 59.330 58.000 0.113 0.000 1.239 59 F CB -0.429 38.567 39.000 -0.006 0.000 0.991 59 F HN 0.101 nan 8.300 nan 0.000 0.474 60 S N -0.064 115.793 115.700 0.262 0.000 2.547 60 S HA -0.138 4.332 4.470 0.000 0.000 0.235 60 S C 2.025 176.684 174.600 0.099 0.000 0.980 60 S CA 0.939 59.247 58.200 0.180 0.000 0.941 60 S CB -0.477 62.809 63.200 0.143 0.000 0.763 60 S HN 0.452 nan 8.310 nan 0.000 0.532 61 S N 0.815 116.485 115.700 -0.051 0.000 2.399 61 S HA -0.158 4.312 4.470 0.000 0.000 0.231 61 S C 1.541 175.992 174.600 -0.248 0.000 1.022 61 S CA 0.895 58.913 58.200 -0.303 0.000 0.983 61 S CB -0.722 62.173 63.200 -0.509 0.000 0.803 61 S HN 0.615 nan 8.310 nan 0.000 0.480 62 Y N 1.919 122.246 120.300 0.046 0.000 2.243 62 Y HA 0.210 4.760 4.550 0.000 0.000 0.293 62 Y C 1.919 177.897 175.900 0.130 0.000 1.124 62 Y CA 0.646 58.788 58.100 0.070 0.000 1.159 62 Y CB -0.217 38.269 38.460 0.044 0.000 1.008 62 Y HN 0.172 nan 8.280 nan 0.000 0.527 63 K N 0.647 121.218 120.400 0.285 0.000 3.225 63 K HA 0.011 4.331 4.320 0.000 0.000 0.282 63 K C -0.847 175.906 176.600 0.256 0.000 1.060 63 K CA 0.072 56.490 56.287 0.217 0.000 1.186 63 K CB -0.744 31.854 32.500 0.164 0.000 1.214 63 K HN 0.105 nan 8.250 nan 0.000 0.428 64 F N 1.887 121.893 119.950 0.093 0.000 2.363 64 F HA 0.222 4.750 4.527 0.000 0.000 0.366 64 F C -0.099 175.857 175.800 0.260 0.000 1.083 64 F CA -1.065 56.996 58.000 0.101 0.000 1.176 64 F CB 0.127 39.120 39.000 -0.012 0.000 1.432 64 F HN 0.112 nan 8.300 nan 0.000 0.482 65 N N 3.386 122.098 118.700 0.020 0.000 2.596 65 N HA -0.299 4.441 4.740 0.000 0.000 0.251 65 N C -0.142 175.371 175.510 0.005 0.000 1.038 65 N CA 1.376 54.404 53.050 -0.037 0.000 0.800 65 N CB -0.857 37.501 38.487 -0.215 0.000 0.998 65 N HN 0.723 nan 8.380 nan 0.000 0.554 66 H N -1.259 117.841 119.070 0.051 0.000 5.104 66 H HA 0.510 5.066 4.556 0.000 0.000 0.167 66 H C 1.002 176.377 175.328 0.080 0.000 1.341 66 H CA -0.249 55.849 56.048 0.083 0.000 0.513 66 H CB -0.182 29.674 29.762 0.157 0.000 1.576 66 H HN 0.009 nan 8.280 nan 0.000 0.320 67 L N -0.022 121.372 121.223 0.285 0.000 2.421 67 L HA 0.579 4.919 4.340 0.000 0.000 0.267 67 L C -0.087 176.886 176.870 0.172 0.000 1.036 67 L CA -1.143 53.805 54.840 0.180 0.000 0.829 67 L CB 0.068 42.221 42.059 0.156 0.000 1.437 67 L HN 0.128 nan 8.230 nan 0.000 0.488 68 V N 2.318 122.302 119.914 0.117 0.000 2.508 68 V HA 0.192 4.312 4.120 0.000 0.000 0.281 68 V C -1.759 174.378 176.094 0.072 0.000 1.041 68 V CA -0.958 61.388 62.300 0.076 0.000 1.016 68 V CB 0.381 32.224 31.823 0.034 0.000 0.984 68 V HN 0.736 nan 8.190 nan 0.000 0.478 69 P HA 0.073 nan 4.420 nan 0.000 0.261 69 P C -0.546 176.645 177.300 -0.183 0.000 1.203 69 P CA -0.143 62.793 63.100 -0.273 0.000 0.767 69 P CB 0.458 31.707 31.700 -0.752 0.000 0.785 70 R N 3.930 124.396 120.500 -0.056 0.000 2.471 70 R HA 0.290 4.630 4.340 0.000 0.000 0.292 70 R C -0.324 175.967 176.300 -0.016 0.000 1.192 70 R CA -1.121 54.969 56.100 -0.017 0.000 1.257 70 R CB -0.101 30.223 30.300 0.040 0.000 1.130 70 R HN 0.437 nan 8.270 nan 0.000 0.558 71 L N 2.711 123.897 121.223 -0.061 0.000 2.565 71 L HA 0.134 4.474 4.340 0.000 0.000 0.275 71 L C 0.212 177.084 176.870 0.004 0.000 1.137 71 L CA 0.288 55.114 54.840 -0.024 0.000 0.915 71 L CB 0.401 42.435 42.059 -0.042 0.000 1.232 71 L HN 0.060 nan 8.230 nan 0.000 0.473 72 V N 4.388 124.314 119.914 0.021 0.000 2.588 72 V HA 0.365 4.485 4.120 0.000 0.000 0.304 72 V C -0.285 175.820 176.094 0.019 0.000 1.042 72 V CA -0.843 61.466 62.300 0.015 0.000 0.877 72 V CB 2.156 33.984 31.823 0.008 0.000 0.996 72 V HN 0.443 nan 8.190 nan 0.000 0.425 73 L N 4.959 126.194 121.223 0.020 0.000 2.325 73 L HA 0.373 4.713 4.340 0.000 0.000 0.284 73 L C 0.914 177.758 176.870 -0.043 0.000 1.089 73 L CA 0.312 55.177 54.840 0.041 0.000 0.836 73 L CB 0.902 43.003 42.059 0.070 0.000 1.184 73 L HN 0.628 nan 8.230 nan 0.000 0.444 74 Q N 5.116 124.824 119.800 -0.153 0.000 2.683 74 Q HA -0.038 4.302 4.340 0.000 0.000 0.199 74 Q C 1.194 176.883 176.000 -0.519 0.000 1.057 74 Q CA 0.274 55.870 55.803 -0.346 0.000 0.959 74 Q CB -0.542 27.945 28.738 -0.418 0.000 1.683 74 Q HN 0.691 nan 8.270 nan 0.000 0.423 75 R N 0.551 120.923 120.500 -0.215 0.000 2.112 75 R HA -0.208 4.132 4.340 0.000 0.000 0.242 75 R C 1.647 177.883 176.300 -0.106 0.000 1.137 75 R CA 1.431 57.472 56.100 -0.099 0.000 0.944 75 R CB 0.022 30.295 30.300 -0.045 0.000 0.857 75 R HN 0.365 nan 8.270 nan 0.000 0.435 76 E N 0.885 121.010 120.200 -0.126 0.000 2.070 76 E HA -0.207 4.143 4.350 0.000 0.000 0.197 76 E C 1.919 178.408 176.600 -0.184 0.000 1.004 76 E CA 1.373 57.686 56.400 -0.145 0.000 0.805 76 E CB -0.159 29.535 29.700 -0.011 0.000 0.744 76 E HN 0.138 nan 8.360 nan 0.000 0.451 77 K N 0.071 120.428 120.400 -0.072 0.000 2.097 77 K HA -0.087 4.233 4.320 0.000 0.000 0.205 77 K C 2.010 178.660 176.600 0.083 0.000 1.050 77 K CA 0.954 57.261 56.287 0.033 0.000 0.938 77 K CB -0.328 32.147 32.500 -0.041 0.000 0.718 77 K HN 0.234 nan 8.250 nan 0.000 0.442 78 H N -1.341 117.772 119.070 0.071 0.000 2.423 78 H HA -0.063 4.493 4.556 0.000 0.000 0.297 78 H C 1.788 177.210 175.328 0.157 0.000 1.075 78 H CA 0.982 57.102 56.048 0.120 0.000 1.342 78 H CB -0.444 29.367 29.762 0.081 0.000 1.395 78 H HN 0.150 nan 8.280 nan 0.000 0.530 79 F N 1.534 121.496 119.950 0.020 0.000 2.075 79 F HA -0.192 4.335 4.527 0.000 0.000 0.297 79 F C 2.304 178.075 175.800 -0.048 0.000 1.113 79 F CA 1.699 59.643 58.000 -0.092 0.000 1.218 79 F CB -0.419 38.406 39.000 -0.291 0.000 0.984 79 F HN 0.183 nan 8.300 nan 0.000 0.472 80 H N -2.538 116.601 119.070 0.115 0.000 2.389 80 H HA -0.172 4.384 4.556 0.000 0.000 0.299 80 H C 1.914 177.269 175.328 0.044 0.000 1.081 80 H CA 1.656 57.715 56.048 0.018 0.000 1.345 80 H CB -0.542 29.304 29.762 0.141 0.000 1.393 80 H HN 0.376 nan 8.280 nan 0.000 0.520 81 Y N 1.770 122.134 120.300 0.107 0.000 2.070 81 Y HA -0.258 4.292 4.550 0.000 0.000 0.280 81 Y C 2.082 178.054 175.900 0.120 0.000 1.148 81 Y CA 1.556 59.732 58.100 0.126 0.000 1.125 81 Y CB -0.688 37.861 38.460 0.147 0.000 0.975 81 Y HN 0.081 nan 8.280 nan 0.000 0.492 82 L N 0.308 121.559 121.223 0.047 0.000 2.191 82 L HA -0.220 4.120 4.340 0.000 0.000 0.212 82 L C 2.576 179.273 176.870 -0.289 0.000 1.103 82 L CA 1.641 56.394 54.840 -0.146 0.000 0.769 82 L CB -0.671 41.331 42.059 -0.094 0.000 0.908 82 L HN 0.216 nan 8.230 nan 0.000 0.438 83 K N 0.758 120.942 120.400 -0.361 0.000 1.987 83 K HA -0.224 4.096 4.320 0.000 0.000 0.216 83 K C 2.342 178.807 176.600 -0.225 0.000 1.051 83 K CA 1.729 57.781 56.287 -0.390 0.000 0.942 83 K CB -0.036 32.215 32.500 -0.414 0.000 0.722 83 K HN 0.165 nan 8.250 nan 0.000 0.444 84 R N -0.519 119.895 120.500 -0.143 0.000 2.075 84 R HA -0.051 4.289 4.340 0.000 0.000 0.232 84 R C 2.508 178.690 176.300 -0.196 0.000 1.126 84 R CA 1.112 57.137 56.100 -0.125 0.000 0.963 84 R CB -0.600 29.668 30.300 -0.053 0.000 0.858 84 R HN 0.476 nan 8.270 nan 0.000 0.435 85 G N 1.728 110.378 108.800 -0.249 0.000 2.545 85 G HA2 -0.310 3.650 3.960 0.000 0.000 0.222 85 G HA3 -0.310 3.650 3.960 0.000 0.000 0.222 85 G C 1.277 175.871 174.900 -0.511 0.000 1.126 85 G CA 0.873 45.690 45.100 -0.471 0.000 0.754 85 G HN 0.222 nan 8.290 nan 0.000 0.583 86 L N -0.419 120.561 121.223 -0.405 0.000 2.275 86 L HA 0.160 4.500 4.340 0.000 0.000 0.215 86 L C 2.590 179.298 176.870 -0.271 0.000 1.119 86 L CA 1.582 56.224 54.840 -0.331 0.000 0.790 86 L CB -0.146 41.756 42.059 -0.261 0.000 0.919 86 L HN 0.062 nan 8.230 nan 0.000 0.443 87 R N -0.565 119.796 120.500 -0.232 0.000 2.121 87 R HA 0.262 4.602 4.340 0.000 0.000 0.206 87 R C 0.100 176.289 176.300 -0.184 0.000 1.094 87 R CA 0.742 56.728 56.100 -0.190 0.000 1.055 87 R CB 0.043 30.262 30.300 -0.135 0.000 0.964 87 R HN 0.606 nan 8.270 nan 0.000 0.473 88 Q N -0.424 119.275 119.800 -0.170 0.000 2.462 88 Q HA 0.567 4.907 4.340 0.000 0.000 0.285 88 Q C -1.361 174.561 176.000 -0.131 0.000 1.035 88 Q CA -0.810 54.912 55.803 -0.135 0.000 0.799 88 Q CB 1.968 30.658 28.738 -0.080 0.000 1.452 88 Q HN -0.052 nan 8.270 nan 0.000 0.404 89 L N 1.289 122.454 121.223 -0.097 0.000 2.401 89 L HA 0.560 4.900 4.340 0.000 0.000 0.266 89 L C 0.173 177.080 176.870 0.061 0.000 0.991 89 L CA -1.074 53.727 54.840 -0.066 0.000 0.818 89 L CB 2.458 44.401 42.059 -0.194 0.000 1.321 89 L HN 0.974 nan 8.230 nan 0.000 0.413 90 T N -3.276 111.366 114.554 0.147 0.000 2.748 90 T HA 0.012 4.362 4.350 0.000 0.000 0.304 90 T C 0.796 175.606 174.700 0.183 0.000 1.041 90 T CA -0.245 61.946 62.100 0.151 0.000 1.033 90 T CB 0.542 69.505 68.868 0.160 0.000 0.995 90 T HN 0.745 nan 8.240 nan 0.000 0.536 91 D N -0.131 120.344 120.400 0.124 0.000 2.403 91 D HA -0.003 4.637 4.640 0.000 0.000 0.227 91 D C 1.842 178.215 176.300 0.121 0.000 0.995 91 D CA 0.797 54.864 54.000 0.111 0.000 0.928 91 D CB -0.699 40.143 40.800 0.070 0.000 0.887 91 D HN 0.675 nan 8.370 nan 0.000 0.529 92 A N -0.175 122.737 122.820 0.152 0.000 2.019 92 A HA -0.139 4.181 4.320 0.000 0.000 0.219 92 A C 1.014 178.607 177.584 0.016 0.000 1.164 92 A CA 0.608 52.692 52.037 0.078 0.000 0.644 92 A CB -0.864 18.187 19.000 0.086 0.000 0.805 92 A HN 0.326 nan 8.150 nan 0.000 0.449 93 Y N 0.806 121.162 120.300 0.092 0.000 2.596 93 Y HA 0.185 4.735 4.550 0.000 0.000 0.316 93 Y C 1.483 177.440 175.900 0.094 0.000 1.156 93 Y CA -0.144 58.026 58.100 0.117 0.000 1.300 93 Y CB -0.385 38.173 38.460 0.164 0.000 1.130 93 Y HN 0.474 nan 8.280 nan 0.000 0.518 94 E N -0.731 119.558 120.200 0.149 0.000 2.347 94 E HA -0.154 4.196 4.350 0.000 0.000 0.196 94 E C 1.951 178.605 176.600 0.089 0.000 1.008 94 E CA 1.148 57.615 56.400 0.111 0.000 0.852 94 E CB -0.137 29.607 29.700 0.073 0.000 0.783 94 E HN 0.668 nan 8.360 nan 0.000 0.505 95 C N -0.489 118.852 119.300 0.069 0.000 2.448 95 C HA 0.108 4.568 4.460 0.000 0.000 0.280 95 C C 1.856 176.900 174.990 0.089 0.000 1.398 95 C CA -0.235 58.814 59.018 0.051 0.000 1.774 95 C CB -0.895 26.850 27.740 0.009 0.000 1.888 95 C HN 0.214 nan 8.230 nan 0.000 0.519 96 L N 1.484 122.803 121.223 0.160 0.000 2.728 96 L HA 0.187 4.527 4.340 0.000 0.000 0.235 96 L C 1.598 178.585 176.870 0.195 0.000 1.197 96 L CA 0.309 55.282 54.840 0.221 0.000 0.992 96 L CB -0.566 41.729 42.059 0.394 0.000 1.263 96 L HN 0.251 nan 8.230 nan 0.000 0.484 97 D N 1.164 121.649 120.400 0.141 0.000 2.350 97 D HA -0.112 4.528 4.640 0.000 0.000 0.216 97 D C 1.666 178.023 176.300 0.096 0.000 0.968 97 D CA 0.915 54.985 54.000 0.118 0.000 0.894 97 D CB 0.504 41.356 40.800 0.087 0.000 0.909 97 D HN 0.287 nan 8.370 nan 0.000 0.520 98 A N -0.924 121.944 122.820 0.080 0.000 2.503 98 A HA 0.373 4.693 4.320 0.000 0.000 0.263 98 A C 0.802 178.430 177.584 0.072 0.000 1.258 98 A CA -0.314 51.749 52.037 0.045 0.000 0.936 98 A CB 0.503 19.501 19.000 -0.003 0.000 1.070 98 A HN 0.046 nan 8.150 nan 0.000 0.522 99 S N -0.406 115.377 115.700 0.139 0.000 2.740 99 S HA 0.198 4.668 4.470 0.000 0.000 0.244 99 S C 1.036 175.760 174.600 0.205 0.000 1.101 99 S CA -0.510 57.825 58.200 0.225 0.000 1.123 99 S CB 0.095 63.425 63.200 0.216 0.000 1.012 99 S HN 0.569 nan 8.310 nan 0.000 0.491 100 R N 1.553 122.155 120.500 0.170 0.000 2.090 100 R HA 0.010 4.350 4.340 0.000 0.000 0.228 100 R C -1.084 175.291 176.300 0.125 0.000 1.110 100 R CA 0.929 57.140 56.100 0.186 0.000 0.973 100 R CB -1.241 29.249 30.300 0.317 0.000 0.869 100 R HN 0.263 nan 8.270 nan 0.000 0.440 101 P HA -0.171 nan 4.420 nan 0.000 0.218 101 P C 0.376 177.536 177.300 -0.232 0.000 1.148 101 P CA 1.201 64.218 63.100 -0.138 0.000 0.822 101 P CB -0.052 31.475 31.700 -0.288 0.000 0.784 102 W N -0.751 120.353 121.300 -0.328 0.000 2.355 102 W HA -0.099 4.561 4.660 0.000 0.000 0.309 102 W C 2.198 178.323 176.519 -0.658 0.000 1.206 102 W CA 0.660 57.553 57.345 -0.754 0.000 1.284 102 W CB -1.251 27.336 29.460 -1.455 0.000 1.145 102 W HN -0.129 nan 8.180 nan 0.000 0.502 103 L N -0.754 120.433 121.223 -0.060 0.000 2.043 103 L HA -0.313 4.027 4.340 0.000 0.000 0.212 103 L C 2.385 179.247 176.870 -0.013 0.000 1.075 103 L CA 1.362 56.272 54.840 0.116 0.000 0.752 103 L CB -1.282 40.802 42.059 0.041 0.000 0.891 103 L HN 0.115 nan 8.230 nan 0.000 0.432 104 C N -1.176 118.096 119.300 -0.046 0.000 2.418 104 C HA -0.254 4.206 4.460 0.000 0.000 0.280 104 C C 2.692 177.667 174.990 -0.026 0.000 1.223 104 C CA 0.790 59.773 59.018 -0.060 0.000 1.736 104 C CB -0.951 26.771 27.740 -0.029 0.000 2.056 104 C HN 0.531 nan 8.230 nan 0.000 0.459 105 Y N 1.008 121.222 120.300 -0.144 0.000 2.014 105 Y HA -0.273 4.277 4.550 0.000 0.000 0.272 105 Y C 2.430 178.404 175.900 0.123 0.000 1.164 105 Y CA 1.850 59.886 58.100 -0.106 0.000 1.114 105 Y CB -0.851 37.452 38.460 -0.262 0.000 0.961 105 Y HN 0.424 nan 8.280 nan 0.000 0.489 106 W N 0.401 121.668 121.300 -0.055 0.000 2.302 106 W HA -0.286 4.374 4.660 0.000 0.000 0.320 106 W C 2.597 179.007 176.519 -0.181 0.000 1.241 106 W CA 1.795 59.061 57.345 -0.132 0.000 1.264 106 W CB -1.407 28.184 29.460 0.218 0.000 1.154 106 W HN 0.229 nan 8.180 nan 0.000 0.483 107 I N -0.687 119.932 120.570 0.082 0.000 2.233 107 I HA -0.227 3.943 4.170 0.000 0.000 0.243 107 I C 2.221 178.272 176.117 -0.111 0.000 1.093 107 I CA 0.805 62.054 61.300 -0.085 0.000 1.380 107 I CB -0.873 36.939 38.000 -0.315 0.000 1.067 107 I HN -0.175 nan 8.210 nan 0.000 0.413 108 L N 0.077 121.235 121.223 -0.110 0.000 2.622 108 L HA -0.147 4.193 4.340 0.000 0.000 0.233 108 L C 1.944 178.774 176.870 -0.068 0.000 1.156 108 L CA 1.647 56.434 54.840 -0.089 0.000 0.866 108 L CB -0.864 41.151 42.059 -0.073 0.000 0.980 108 L HN 0.281 nan 8.230 nan 0.000 0.448 109 H N -2.916 116.005 119.070 -0.248 0.000 2.788 109 H HA 0.230 4.786 4.556 0.000 0.000 0.262 109 H C 2.037 177.235 175.328 -0.216 0.000 0.968 109 H CA 0.965 56.835 56.048 -0.296 0.000 1.218 109 H CB 0.361 29.731 29.762 -0.652 0.000 1.443 109 H HN 0.218 nan 8.280 nan 0.000 0.478 110 S N 0.437 115.960 115.700 -0.295 0.000 2.387 110 S HA -0.040 4.430 4.470 0.000 0.000 0.226 110 S C 2.091 176.589 174.600 -0.169 0.000 1.026 110 S CA 1.054 59.094 58.200 -0.266 0.000 0.972 110 S CB -0.127 63.004 63.200 -0.115 0.000 0.814 110 S HN 0.355 nan 8.310 nan 0.000 0.477 111 L N 1.380 122.541 121.223 -0.103 0.000 2.046 111 L HA -0.131 4.209 4.340 0.000 0.000 0.208 111 L C 2.697 179.544 176.870 -0.039 0.000 1.077 111 L CA 1.399 56.229 54.840 -0.016 0.000 0.747 111 L CB -0.600 41.457 42.059 -0.003 0.000 0.896 111 L HN 0.401 nan 8.230 nan 0.000 0.432 112 E N 1.032 121.171 120.200 -0.101 0.000 2.033 112 E HA -0.255 4.095 4.350 0.000 0.000 0.199 112 E C 2.332 178.869 176.600 -0.105 0.000 1.011 112 E CA 1.530 57.879 56.400 -0.085 0.000 0.815 112 E CB -0.134 29.516 29.700 -0.083 0.000 0.755 112 E HN 0.445 nan 8.360 nan 0.000 0.451 113 L N 0.589 121.674 121.223 -0.229 0.000 2.127 113 L HA -0.180 4.160 4.340 0.000 0.000 0.211 113 L C 2.460 179.295 176.870 -0.059 0.000 1.089 113 L CA 0.740 55.484 54.840 -0.160 0.000 0.757 113 L CB -0.353 41.552 42.059 -0.258 0.000 0.899 113 L HN 0.289 nan 8.230 nan 0.000 0.434 114 L N -0.502 120.696 121.223 -0.041 0.000 2.599 114 L HA -0.052 4.288 4.340 0.000 0.000 0.230 114 L C 0.768 177.646 176.870 0.013 0.000 1.141 114 L CA 0.219 55.067 54.840 0.014 0.000 0.877 114 L CB -0.396 41.702 42.059 0.066 0.000 1.009 114 L HN 0.299 nan 8.230 nan 0.000 0.447 115 D N -0.133 120.271 120.400 0.006 0.000 3.076 115 D HA -0.169 4.471 4.640 0.000 0.000 0.218 115 D C 0.288 176.594 176.300 0.009 0.000 1.156 115 D CA 0.641 54.647 54.000 0.009 0.000 0.921 115 D CB -0.358 40.448 40.800 0.010 0.000 1.113 115 D HN 0.229 nan 8.370 nan 0.000 0.418 116 E N 0.679 120.902 120.200 0.038 0.000 2.373 116 E HA 0.370 4.720 4.350 0.000 0.000 0.263 116 E C -1.858 174.786 176.600 0.074 0.000 1.073 116 E CA -1.123 55.324 56.400 0.077 0.000 0.894 116 E CB 0.328 30.189 29.700 0.268 0.000 1.008 116 E HN 0.347 nan 8.360 nan 0.000 0.420 117 P HA 0.330 nan 4.420 nan 0.000 0.286 117 P C -0.585 176.752 177.300 0.062 0.000 1.261 117 P CA -0.546 62.586 63.100 0.053 0.000 0.821 117 P CB 0.790 32.511 31.700 0.035 0.000 1.013 118 I N 4.300 124.886 120.570 0.026 0.000 2.395 118 I HA 0.290 4.460 4.170 0.000 0.000 0.282 118 I C -2.066 174.050 176.117 -0.001 0.000 1.107 118 I CA -2.381 58.923 61.300 0.007 0.000 1.210 118 I CB -0.406 37.586 38.000 -0.013 0.000 1.456 118 I HN 0.167 nan 8.210 nan 0.000 0.504 119 P HA -0.139 nan 4.420 nan 0.000 0.263 119 P C 0.595 177.889 177.300 -0.011 0.000 1.145 119 P CA 0.567 63.668 63.100 0.003 0.000 0.755 119 P CB 0.414 32.117 31.700 0.006 0.000 0.746 120 Q N 1.768 121.561 119.800 -0.011 0.000 2.508 120 Q HA -0.144 4.196 4.340 0.000 0.000 0.214 120 Q C 1.080 177.069 176.000 -0.019 0.000 0.979 120 Q CA 0.859 56.652 55.803 -0.018 0.000 0.911 120 Q CB -0.187 28.543 28.738 -0.014 0.000 0.969 120 Q HN 0.490 nan 8.270 nan 0.000 0.504 121 I N -1.520 119.040 120.570 -0.016 0.000 2.685 121 I HA -0.141 4.029 4.170 0.000 0.000 0.251 121 I C 2.012 178.114 176.117 -0.024 0.000 1.102 121 I CA 0.454 61.744 61.300 -0.017 0.000 1.442 121 I CB -0.826 37.166 38.000 -0.014 0.000 1.194 121 I HN -0.031 nan 8.210 nan 0.000 0.448 122 V N 1.114 121.010 119.914 -0.029 0.000 2.392 122 V HA -0.295 3.825 4.120 0.000 0.000 0.249 122 V C 2.626 178.696 176.094 -0.041 0.000 1.059 122 V CA 2.083 64.358 62.300 -0.043 0.000 1.051 122 V CB -0.633 31.158 31.823 -0.053 0.000 0.658 122 V HN 0.413 nan 8.190 nan 0.000 0.455 123 A N -0.545 122.252 122.820 -0.037 0.000 1.851 123 A HA -0.250 4.070 4.320 0.000 0.000 0.216 123 A C 2.364 179.928 177.584 -0.032 0.000 1.195 123 A CA 2.858 54.870 52.037 -0.041 0.000 0.622 123 A CB -1.439 17.532 19.000 -0.047 0.000 0.831 123 A HN 0.542 nan 8.150 nan 0.000 0.444 124 T N 0.330 114.868 114.554 -0.026 0.000 2.803 124 T HA -0.146 4.204 4.350 0.000 0.000 0.269 124 T C 1.448 176.149 174.700 0.002 0.000 1.052 124 T CA 1.579 63.670 62.100 -0.015 0.000 1.136 124 T CB -0.467 68.394 68.868 -0.012 0.000 0.864 124 T HN 0.502 nan 8.240 nan 0.000 0.467 125 D N 0.894 121.292 120.400 -0.004 0.000 2.078 125 D HA -0.058 4.582 4.640 0.000 0.000 0.193 125 D C 2.397 178.724 176.300 0.046 0.000 0.990 125 D CA 0.790 54.795 54.000 0.008 0.000 0.827 125 D CB -0.769 40.015 40.800 -0.028 0.000 0.975 125 D HN 0.208 nan 8.370 nan 0.000 0.451 126 V N 1.407 121.332 119.914 0.019 0.000 2.278 126 V HA -0.339 3.781 4.120 0.000 0.000 0.251 126 V C 2.828 178.975 176.094 0.088 0.000 1.062 126 V CA 1.674 64.008 62.300 0.055 0.000 1.038 126 V CB -0.818 31.002 31.823 -0.004 0.000 0.646 126 V HN 0.282 nan 8.190 nan 0.000 0.447 127 C N -0.566 118.755 119.300 0.033 0.000 2.413 127 C HA -0.229 4.231 4.460 0.000 0.000 0.278 127 C C 2.873 177.897 174.990 0.057 0.000 1.224 127 C CA 1.334 60.368 59.018 0.027 0.000 1.732 127 C CB -1.260 26.479 27.740 -0.002 0.000 2.050 127 C HN 0.614 nan 8.230 nan 0.000 0.463 128 Q N -0.549 119.289 119.800 0.064 0.000 2.096 128 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 128 Q C 2.047 178.112 176.000 0.108 0.000 0.982 128 Q CA 1.782 57.626 55.803 0.069 0.000 0.850 128 Q CB -0.420 28.356 28.738 0.063 0.000 0.901 128 Q HN 0.755 nan 8.270 nan 0.000 0.422 129 F N 1.444 121.389 119.950 -0.007 0.000 2.075 129 F HA -0.189 4.338 4.527 0.000 0.000 0.297 129 F C 1.795 177.609 175.800 0.024 0.000 1.113 129 F CA 1.343 59.340 58.000 -0.004 0.000 1.218 129 F CB -0.372 38.613 39.000 -0.026 0.000 0.984 129 F HN -0.044 nan 8.300 nan 0.000 0.472 130 L N 0.085 121.260 121.223 -0.080 0.000 2.187 130 L HA -0.226 4.114 4.340 0.000 0.000 0.213 130 L C 2.264 179.159 176.870 0.042 0.000 1.100 130 L CA 1.623 56.405 54.840 -0.095 0.000 0.765 130 L CB -0.872 41.176 42.059 -0.018 0.000 0.904 130 L HN 0.252 nan 8.230 nan 0.000 0.437 131 E N 0.180 120.389 120.200 0.014 0.000 2.204 131 E HA -0.178 4.172 4.350 0.000 0.000 0.194 131 E C 2.292 178.837 176.600 -0.091 0.000 0.989 131 E CA 0.880 57.274 56.400 -0.011 0.000 0.824 131 E CB -0.054 29.645 29.700 -0.001 0.000 0.756 131 E HN 0.533 nan 8.360 nan 0.000 0.477 132 L N -0.000 121.142 121.223 -0.135 0.000 2.131 132 L HA -0.104 4.236 4.340 0.000 0.000 0.206 132 L C 2.327 179.070 176.870 -0.212 0.000 1.087 132 L CA 0.485 55.231 54.840 -0.158 0.000 0.767 132 L CB -0.198 41.777 42.059 -0.141 0.000 0.917 132 L HN 0.260 nan 8.230 nan 0.000 0.441 133 C N -0.740 118.380 119.300 -0.300 0.000 2.456 133 C HA -0.068 4.392 4.460 0.000 0.000 0.279 133 C C 1.556 176.468 174.990 -0.131 0.000 1.427 133 C CA -0.290 58.599 59.018 -0.214 0.000 1.778 133 C CB -0.949 26.643 27.740 -0.247 0.000 1.842 133 C HN 0.418 nan 8.230 nan 0.000 0.531 134 Q N 1.419 121.071 119.800 -0.247 0.000 2.314 134 Q HA 0.216 4.556 4.340 0.000 0.000 0.258 134 Q C 0.099 175.853 176.000 -0.409 0.000 0.954 134 Q CA 0.144 55.548 55.803 -0.665 0.000 0.890 134 Q CB 0.693 28.824 28.738 -1.012 0.000 1.210 134 Q HN 0.420 nan 8.270 nan 0.000 0.410 135 S N 3.335 118.781 115.700 -0.422 0.000 2.586 135 S HA 0.349 4.819 4.470 0.000 0.000 0.274 135 S C -1.735 172.718 174.600 -0.245 0.000 1.281 135 S CA -1.524 56.513 58.200 -0.273 0.000 1.035 135 S CB 0.907 63.946 63.200 -0.268 0.000 0.962 135 S HN 0.674 nan 8.310 nan 0.000 0.512 136 P HA 0.164 nan 4.420 nan 0.000 0.249 136 P C -0.511 176.725 177.300 -0.107 0.000 1.241 136 P CA 0.392 63.419 63.100 -0.121 0.000 0.781 136 P CB 0.050 31.701 31.700 -0.083 0.000 1.088 137 D N 0.056 120.374 120.400 -0.137 0.000 2.623 137 D HA 0.297 4.937 4.640 0.000 0.000 0.252 137 D C 0.847 177.070 176.300 -0.128 0.000 1.294 137 D CA 0.180 54.122 54.000 -0.097 0.000 0.824 137 D CB 0.461 41.214 40.800 -0.079 0.000 1.070 137 D HN 0.136 nan 8.370 nan 0.000 0.487 138 G N 0.205 108.885 108.800 -0.200 0.000 2.764 138 G HA2 0.365 4.325 3.960 0.000 0.000 0.686 138 G HA3 0.365 4.325 3.960 0.000 0.000 0.686 138 G C 0.379 174.948 174.900 -0.551 0.000 1.258 138 G CA -0.305 44.654 45.100 -0.236 0.000 0.846 138 G HN 0.821 nan 8.290 nan 0.000 0.596 139 G N -0.286 108.229 108.800 -0.475 0.000 2.757 139 G HA2 0.374 4.334 3.960 0.000 0.000 0.638 139 G HA3 0.374 4.334 3.960 0.000 0.000 0.638 139 G C -0.469 174.097 174.900 -0.556 0.000 1.344 139 G CA 0.117 44.932 45.100 -0.476 0.000 0.855 139 G HN 1.811 nan 8.290 nan 0.000 0.537 140 F N 0.208 120.018 119.950 -0.234 0.000 2.563 140 F HA 0.726 5.253 4.527 0.000 0.000 0.316 140 F C 1.061 176.792 175.800 -0.115 0.000 1.076 140 F CA 0.122 58.016 58.000 -0.175 0.000 0.921 140 F CB 2.089 40.986 39.000 -0.172 0.000 1.209 140 F HN 0.839 nan 8.300 nan 0.000 0.462 141 G N -0.170 108.667 108.800 0.061 0.000 2.511 141 G HA2 0.440 4.400 3.960 0.000 0.000 0.316 141 G HA3 0.440 4.400 3.960 0.000 0.000 0.316 141 G C 0.824 175.737 174.900 0.023 0.000 1.210 141 G CA -0.418 44.708 45.100 0.043 0.000 0.969 141 G HN 0.923 nan 8.290 nan 0.000 0.492 142 G N -1.648 107.157 108.800 0.008 0.000 2.625 142 G HA2 0.439 4.399 3.960 0.000 0.000 0.214 142 G HA3 0.439 4.399 3.960 0.000 0.000 0.214 142 G C 0.707 175.629 174.900 0.036 0.000 1.132 142 G CA 1.021 46.131 45.100 0.017 0.000 0.782 142 G HN 1.306 nan 8.290 nan 0.000 0.538 143 G N -1.651 107.148 108.800 -0.003 0.000 2.356 143 G HA2 0.439 4.399 3.960 0.000 0.000 0.294 143 G HA3 0.439 4.399 3.960 0.000 0.000 0.294 143 G C -3.372 171.490 174.900 -0.063 0.000 1.423 143 G CA -1.019 44.086 45.100 0.008 0.000 0.806 143 G HN -0.127 nan 8.290 nan 0.000 0.527 144 P HA 0.245 nan 4.420 nan 0.000 0.257 144 P C 1.024 178.307 177.300 -0.029 0.000 1.162 144 P CA 2.494 65.555 63.100 -0.064 0.000 0.762 144 P CB 0.655 32.371 31.700 0.027 0.000 0.753 145 G N 2.061 110.838 108.800 -0.038 0.000 2.148 145 G HA2 -0.263 3.697 3.960 0.000 0.000 0.254 145 G HA3 -0.263 3.697 3.960 0.000 0.000 0.254 145 G C 0.042 174.937 174.900 -0.008 0.000 0.981 145 G CA -0.272 44.822 45.100 -0.011 0.000 0.670 145 G HN 0.554 nan 8.290 nan 0.000 0.528 146 Q N -0.851 118.937 119.800 -0.019 0.000 2.205 146 Q HA 0.549 4.889 4.340 0.000 0.000 0.249 146 Q C 0.152 176.213 176.000 0.101 0.000 0.948 146 Q CA -0.893 54.883 55.803 -0.046 0.000 0.895 146 Q CB 1.251 29.955 28.738 -0.056 0.000 1.249 146 Q HN 0.481 nan 8.270 nan 0.000 0.458 147 Y N 1.839 122.128 120.300 -0.019 0.000 2.550 147 Y HA 0.049 4.599 4.550 0.000 0.000 0.343 147 Y C -1.572 174.323 175.900 -0.007 0.000 1.245 147 Y CA -1.883 56.212 58.100 -0.009 0.000 1.462 147 Y CB 0.083 38.565 38.460 0.035 0.000 1.340 147 Y HN 0.375 nan 8.280 nan 0.000 0.604 148 P HA -0.041 nan 4.420 nan 0.000 0.271 148 P C -1.109 176.341 177.300 0.250 0.000 1.216 148 P CA 0.556 63.633 63.100 -0.040 0.000 0.776 148 P CB 1.081 32.461 31.700 -0.534 0.000 0.881 149 H N 3.539 122.714 119.070 0.176 0.000 2.966 149 H HA 0.176 4.732 4.556 0.000 0.000 0.347 149 H C 0.970 176.478 175.328 0.300 0.000 1.048 149 H CA -0.551 55.677 56.048 0.299 0.000 1.295 149 H CB 1.404 31.257 29.762 0.153 0.000 1.744 149 H HN 0.236 nan 8.280 nan 0.000 0.513 150 L N 3.238 124.669 121.223 0.347 0.000 2.089 150 L HA -0.262 4.078 4.340 0.000 0.000 0.213 150 L C 2.567 179.641 176.870 0.341 0.000 1.079 150 L CA 1.762 56.778 54.840 0.294 0.000 0.758 150 L CB -0.644 41.477 42.059 0.104 0.000 0.891 150 L HN 0.644 nan 8.230 nan 0.000 0.433 151 A N 0.301 123.482 122.820 0.602 0.000 1.865 151 A HA -0.137 4.183 4.320 0.000 0.000 0.217 151 A C 0.105 177.779 177.584 0.150 0.000 1.191 151 A CA 1.738 54.117 52.037 0.570 0.000 0.623 151 A CB -1.746 17.747 19.000 0.822 0.000 0.826 151 A HN 0.256 nan 8.150 nan 0.000 0.444 152 P HA -0.092 nan 4.420 nan 0.000 0.216 152 P C 1.510 178.674 177.300 -0.226 0.000 1.153 152 P CA 1.863 64.871 63.100 -0.153 0.000 0.848 152 P CB -0.167 31.552 31.700 0.032 0.000 0.787 153 T N -1.447 113.113 114.554 0.011 0.000 2.684 153 T HA -0.239 4.111 4.350 0.000 0.000 0.267 153 T C 1.601 176.182 174.700 -0.198 0.000 1.036 153 T CA 1.449 63.561 62.100 0.020 0.000 1.148 153 T CB -1.190 67.813 68.868 0.225 0.000 0.863 153 T HN 0.099 nan 8.240 nan 0.000 0.436 154 Y N 2.323 122.446 120.300 -0.295 0.000 2.053 154 Y HA -0.163 4.387 4.550 0.000 0.000 0.277 154 Y C 2.570 178.077 175.900 -0.656 0.000 1.159 154 Y CA 1.269 59.120 58.100 -0.415 0.000 1.125 154 Y CB -0.998 37.251 38.460 -0.352 0.000 0.969 154 Y HN 0.176 nan 8.280 nan 0.000 0.492 155 A N 0.794 123.040 122.820 -0.957 0.000 1.873 155 A HA -0.218 4.102 4.320 0.000 0.000 0.218 155 A C 2.485 179.585 177.584 -0.806 0.000 1.193 155 A CA 2.628 53.955 52.037 -1.184 0.000 0.629 155 A CB -1.730 16.363 19.000 -1.512 0.000 0.826 155 A HN 0.719 nan 8.150 nan 0.000 0.447 156 A N -0.675 121.691 122.820 -0.757 0.000 1.883 156 A HA -0.059 4.261 4.320 0.000 0.000 0.217 156 A C 2.269 179.425 177.584 -0.715 0.000 1.186 156 A CA 2.076 53.614 52.037 -0.831 0.000 0.624 156 A CB -1.129 16.945 19.000 -1.544 0.000 0.822 156 A HN 0.486 nan 8.150 nan 0.000 0.444 157 V N 0.939 120.451 119.914 -0.671 0.000 2.295 157 V HA -0.284 3.836 4.120 0.000 0.000 0.246 157 V C 2.301 178.170 176.094 -0.375 0.000 1.049 157 V CA 2.245 64.278 62.300 -0.445 0.000 1.024 157 V CB -1.115 30.503 31.823 -0.341 0.000 0.648 157 V HN 0.560 nan 8.190 nan 0.000 0.447 158 N N 0.545 118.930 118.700 -0.525 0.000 2.166 158 N HA -0.122 4.618 4.740 0.000 0.000 0.186 158 N C 1.857 177.273 175.510 -0.156 0.000 1.019 158 N CA 1.630 54.452 53.050 -0.380 0.000 0.856 158 N CB -0.690 37.403 38.487 -0.658 0.000 0.993 158 N HN 0.498 nan 8.380 nan 0.000 0.426 159 A N 1.707 124.421 122.820 -0.177 0.000 1.842 159 A HA -0.149 4.171 4.320 0.000 0.000 0.217 159 A C 2.326 179.847 177.584 -0.104 0.000 1.206 159 A CA 1.387 53.374 52.037 -0.084 0.000 0.630 159 A CB -1.111 17.802 19.000 -0.146 0.000 0.839 159 A HN 0.245 nan 8.150 nan 0.000 0.447 160 L N -0.673 120.457 121.223 -0.155 0.000 2.051 160 L HA -0.334 4.006 4.340 0.000 0.000 0.214 160 L C 2.781 179.588 176.870 -0.106 0.000 1.076 160 L CA 1.796 56.561 54.840 -0.125 0.000 0.758 160 L CB -0.949 41.052 42.059 -0.097 0.000 0.890 160 L HN 0.560 nan 8.230 nan 0.000 0.433 161 C N -0.332 118.948 119.300 -0.034 0.000 2.435 161 C HA -0.072 4.388 4.460 0.000 0.000 0.279 161 C C 2.710 177.706 174.990 0.010 0.000 1.321 161 C CA 0.123 59.179 59.018 0.063 0.000 1.752 161 C CB -0.686 27.101 27.740 0.079 0.000 1.959 161 C HN 0.440 nan 8.230 nan 0.000 0.500 162 I N 0.909 121.475 120.570 -0.006 0.000 2.394 162 I HA -0.170 4.000 4.170 0.000 0.000 0.251 162 I C 2.159 178.259 176.117 -0.028 0.000 1.136 162 I CA 1.662 62.973 61.300 0.018 0.000 1.425 162 I CB -0.340 37.691 38.000 0.051 0.000 1.079 162 I HN 0.319 nan 8.210 nan 0.000 0.425 163 I N 0.705 121.225 120.570 -0.082 0.000 2.761 163 I HA -0.062 4.108 4.170 0.000 0.000 0.261 163 I C 1.886 177.889 176.117 -0.190 0.000 1.198 163 I CA 0.729 61.958 61.300 -0.118 0.000 1.482 163 I CB -0.771 37.151 38.000 -0.131 0.000 1.100 163 I HN 0.397 nan 8.210 nan 0.000 0.445 164 G N 2.507 111.145 108.800 -0.270 0.000 2.352 164 G HA2 -0.322 3.638 3.960 0.000 0.000 0.295 164 G HA3 -0.322 3.638 3.960 0.000 0.000 0.295 164 G C 0.487 175.016 174.900 -0.617 0.000 0.991 164 G CA 0.945 45.793 45.100 -0.420 0.000 0.796 164 G HN 0.524 nan 8.290 nan 0.000 0.511 165 T N -3.585 110.601 114.554 -0.613 0.000 2.928 165 T HA 0.615 4.965 4.350 0.000 0.000 0.284 165 T C 1.053 175.453 174.700 -0.500 0.000 1.008 165 T CA -0.037 61.826 62.100 -0.395 0.000 1.057 165 T CB 1.696 70.440 68.868 -0.208 0.000 1.018 165 T HN 0.013 nan 8.240 nan 0.000 0.493 166 E N 0.323 120.436 120.200 -0.146 0.000 2.267 166 E HA -0.126 4.224 4.350 0.000 0.000 0.197 166 E C 1.849 178.426 176.600 -0.040 0.000 0.998 166 E CA 1.250 57.660 56.400 0.017 0.000 0.830 166 E CB -0.189 29.600 29.700 0.148 0.000 0.751 166 E HN 0.911 nan 8.360 nan 0.000 0.491 167 E N 0.327 120.476 120.200 -0.084 0.000 2.017 167 E HA -0.219 4.131 4.350 0.000 0.000 0.193 167 E C 2.016 178.573 176.600 -0.071 0.000 0.997 167 E CA 1.121 57.489 56.400 -0.053 0.000 0.804 167 E CB -0.149 29.518 29.700 -0.054 0.000 0.757 167 E HN 0.230 nan 8.360 nan 0.000 0.448 168 A N 0.620 123.337 122.820 -0.171 0.000 1.859 168 A HA -0.238 4.082 4.320 0.000 0.000 0.217 168 A C 2.083 179.633 177.584 -0.057 0.000 1.198 168 A CA 1.930 53.865 52.037 -0.170 0.000 0.629 168 A CB -1.453 17.360 19.000 -0.312 0.000 0.830 168 A HN 0.558 nan 8.150 nan 0.000 0.446 169 Y N 0.127 120.403 120.300 -0.039 0.000 2.102 169 Y HA -0.305 4.245 4.550 0.000 0.000 0.280 169 Y C 2.449 178.406 175.900 0.095 0.000 1.178 169 Y CA 1.339 59.451 58.100 0.019 0.000 1.146 169 Y CB -0.492 37.703 38.460 -0.442 0.000 0.968 169 Y HN 0.354 nan 8.280 nan 0.000 0.504 170 N N -0.248 118.558 118.700 0.177 0.000 2.443 170 N HA -0.132 4.608 4.740 0.000 0.000 0.184 170 N C 1.570 177.154 175.510 0.124 0.000 1.037 170 N CA 0.930 54.062 53.050 0.138 0.000 0.896 170 N CB -0.473 38.063 38.487 0.083 0.000 0.959 170 N HN 0.148 nan 8.380 nan 0.000 0.442 171 V N 1.038 121.025 119.914 0.123 0.000 2.343 171 V HA -0.111 4.009 4.120 0.000 0.000 0.247 171 V C 1.108 177.296 176.094 0.155 0.000 1.051 171 V CA 0.778 63.148 62.300 0.118 0.000 1.036 171 V CB -0.386 31.508 31.823 0.119 0.000 0.654 171 V HN 0.254 nan 8.190 nan 0.000 0.451 172 I N 2.329 123.029 120.570 0.218 0.000 2.598 172 I HA -0.011 4.159 4.170 0.000 0.000 0.284 172 I C 0.696 176.890 176.117 0.129 0.000 1.140 172 I CA 0.349 61.779 61.300 0.217 0.000 1.420 172 I CB -0.072 38.049 38.000 0.203 0.000 1.387 172 I HN 0.210 nan 8.210 nan 0.000 0.553 173 N N 7.654 126.379 118.700 0.040 0.000 3.034 173 N HA 0.120 4.860 4.740 0.000 0.000 0.265 173 N C 1.088 176.612 175.510 0.024 0.000 1.166 173 N CA -0.122 52.936 53.050 0.013 0.000 1.081 173 N CB 0.339 38.792 38.487 -0.056 0.000 1.378 173 N HN 0.527 nan 8.380 nan 0.000 0.520 174 R N 1.029 121.564 120.500 0.059 0.000 2.136 174 R HA -0.229 4.111 4.340 0.000 0.000 0.242 174 R C 1.707 178.025 176.300 0.030 0.000 1.131 174 R CA 2.145 58.268 56.100 0.038 0.000 0.937 174 R CB -0.214 30.131 30.300 0.075 0.000 0.863 174 R HN 0.569 nan 8.270 nan 0.000 0.435 175 E N 1.596 121.819 120.200 0.038 0.000 2.130 175 E HA -0.237 4.113 4.350 0.000 0.000 0.196 175 E C 1.390 178.027 176.600 0.062 0.000 0.998 175 E CA 1.633 58.060 56.400 0.046 0.000 0.806 175 E CB -0.304 29.423 29.700 0.045 0.000 0.738 175 E HN 0.411 nan 8.360 nan 0.000 0.459 176 K N -0.040 120.382 120.400 0.037 0.000 2.361 176 K HA 0.100 4.420 4.320 0.000 0.000 0.196 176 K C 2.091 178.724 176.600 0.054 0.000 1.039 176 K CA 0.229 56.540 56.287 0.040 0.000 1.001 176 K CB 0.014 32.511 32.500 -0.004 0.000 0.795 176 K HN 0.010 nan 8.250 nan 0.000 0.495 177 L N 1.610 122.855 121.223 0.037 0.000 2.093 177 L HA -0.099 4.241 4.340 0.000 0.000 0.208 177 L C 1.829 178.755 176.870 0.093 0.000 1.085 177 L CA 1.401 56.283 54.840 0.070 0.000 0.755 177 L CB -0.333 41.751 42.059 0.041 0.000 0.904 177 L HN 0.163 nan 8.230 nan 0.000 0.435 178 L N -0.928 120.320 121.223 0.043 0.000 2.044 178 L HA -0.226 4.114 4.340 0.000 0.000 0.205 178 L C 2.598 179.485 176.870 0.030 0.000 1.075 178 L CA 1.714 56.539 54.840 -0.026 0.000 0.747 178 L CB -0.397 41.664 42.059 0.003 0.000 0.903 178 L HN 0.506 nan 8.230 nan 0.000 0.435 179 Q N -1.116 118.774 119.800 0.150 0.000 2.197 179 Q HA -0.322 4.018 4.340 0.000 0.000 0.207 179 Q C 2.099 178.216 176.000 0.195 0.000 0.984 179 Q CA 2.333 58.262 55.803 0.210 0.000 0.869 179 Q CB -0.373 28.463 28.738 0.163 0.000 0.906 179 Q HN 0.659 nan 8.270 nan 0.000 0.426 180 Y N 0.700 121.014 120.300 0.023 0.000 2.133 180 Y HA -0.176 4.374 4.550 0.000 0.000 0.287 180 Y C 1.798 177.708 175.900 0.017 0.000 1.134 180 Y CA 1.566 59.673 58.100 0.011 0.000 1.133 180 Y CB -0.482 37.971 38.460 -0.011 0.000 0.987 180 Y HN 0.095 nan 8.280 nan 0.000 0.502 181 L N -1.025 120.117 121.223 -0.134 0.000 2.051 181 L HA -0.334 4.006 4.340 0.000 0.000 0.214 181 L C 2.309 179.122 176.870 -0.095 0.000 1.076 181 L CA 1.997 56.691 54.840 -0.242 0.000 0.758 181 L CB -1.012 40.867 42.059 -0.299 0.000 0.890 181 L HN 0.292 nan 8.230 nan 0.000 0.433 182 Y N -0.042 120.232 120.300 -0.044 0.000 2.293 182 Y HA -0.214 4.336 4.550 0.000 0.000 0.291 182 Y C 2.994 178.831 175.900 -0.105 0.000 1.137 182 Y CA 0.921 58.978 58.100 -0.072 0.000 1.202 182 Y CB -0.258 38.159 38.460 -0.073 0.000 0.990 182 Y HN 0.301 nan 8.280 nan 0.000 0.537 183 S N -0.203 115.531 115.700 0.056 0.000 2.500 183 S HA -0.105 4.365 4.470 0.000 0.000 0.239 183 S C 1.383 175.935 174.600 -0.080 0.000 0.989 183 S CA 1.008 59.201 58.200 -0.011 0.000 0.951 183 S CB -0.552 62.661 63.200 0.023 0.000 0.759 183 S HN 0.503 nan 8.310 nan 0.000 0.523 184 L N -0.641 120.513 121.223 -0.115 0.000 2.642 184 L HA 0.344 4.684 4.340 0.000 0.000 0.233 184 L C 1.079 177.884 176.870 -0.110 0.000 1.077 184 L CA -0.240 54.528 54.840 -0.119 0.000 0.879 184 L CB -0.051 41.898 42.059 -0.182 0.000 1.151 184 L HN 0.075 nan 8.230 nan 0.000 0.495 185 K N 1.967 122.274 120.400 -0.154 0.000 2.401 185 K HA 0.099 4.419 4.320 0.000 0.000 0.278 185 K C -0.445 175.894 176.600 -0.436 0.000 1.018 185 K CA 0.392 56.321 56.287 -0.597 0.000 0.981 185 K CB 0.729 32.908 32.500 -0.534 0.000 0.933 185 K HN -0.024 nan 8.250 nan 0.000 0.477 186 Q N 3.766 123.244 119.800 -0.537 0.000 2.248 186 Q HA 0.299 4.639 4.340 0.000 0.000 0.263 186 Q C -1.773 174.048 176.000 -0.298 0.000 1.007 186 Q CA -2.054 53.535 55.803 -0.356 0.000 0.877 186 Q CB 0.864 29.385 28.738 -0.362 0.000 1.315 186 Q HN 0.310 nan 8.270 nan 0.000 0.454 187 P HA -0.175 nan 4.420 nan 0.000 0.215 187 P C 0.474 177.704 177.300 -0.115 0.000 1.153 187 P CA 1.547 64.564 63.100 -0.138 0.000 0.853 187 P CB 0.244 31.884 31.700 -0.101 0.000 0.788 188 D N -2.142 118.188 120.400 -0.118 0.000 2.363 188 D HA 0.024 4.664 4.640 0.000 0.000 0.226 188 D C 1.440 177.709 176.300 -0.052 0.000 1.020 188 D CA 0.944 54.923 54.000 -0.034 0.000 0.892 188 D CB -0.783 40.045 40.800 0.046 0.000 0.900 188 D HN 0.273 nan 8.370 nan 0.000 0.531 189 G N 0.065 108.745 108.800 -0.199 0.000 2.279 189 G HA2 -0.291 3.669 3.960 0.000 0.000 0.223 189 G HA3 -0.291 3.669 3.960 0.000 0.000 0.223 189 G C 0.553 175.182 174.900 -0.452 0.000 1.015 189 G CA 0.322 45.300 45.100 -0.204 0.000 0.621 189 G HN 0.788 nan 8.290 nan 0.000 0.506 190 S N 0.099 115.322 115.700 -0.794 0.000 2.626 190 S HA 0.765 5.235 4.470 0.000 0.000 0.257 190 S C -0.151 174.024 174.600 -0.710 0.000 1.288 190 S CA -0.081 57.523 58.200 -0.993 0.000 0.980 190 S CB 1.097 63.267 63.200 -1.717 0.000 0.975 190 S HN 0.612 nan 8.310 nan 0.000 0.577 191 F N -0.819 118.870 119.950 -0.435 0.000 2.593 191 F HA 0.561 5.088 4.527 0.000 0.000 0.320 191 F C -0.023 175.613 175.800 -0.274 0.000 1.060 191 F CA -1.131 56.696 58.000 -0.287 0.000 0.940 191 F CB 1.326 40.204 39.000 -0.203 0.000 1.268 191 F HN 0.418 nan 8.300 nan 0.000 0.475 192 L N 2.630 123.826 121.223 -0.046 0.000 2.421 192 L HA 0.240 4.580 4.340 0.000 0.000 0.263 192 L C 1.152 177.955 176.870 -0.112 0.000 1.122 192 L CA -0.776 53.990 54.840 -0.123 0.000 0.804 192 L CB 0.745 42.704 42.059 -0.166 0.000 1.150 192 L HN 0.648 nan 8.230 nan 0.000 0.457 193 M N 0.396 119.907 119.600 -0.148 0.000 2.319 193 M HA 0.002 4.482 4.480 0.000 0.000 0.265 193 M C 0.355 176.541 176.300 -0.189 0.000 1.068 193 M CA 1.223 56.410 55.300 -0.188 0.000 1.118 193 M CB -1.030 31.458 32.600 -0.188 0.000 1.395 193 M HN 0.789 nan 8.290 nan 0.000 0.435 194 H N -4.903 114.069 119.070 -0.162 0.000 2.950 194 H HA 0.463 5.019 4.556 0.000 0.000 0.307 194 H C -0.887 174.460 175.328 0.032 0.000 1.403 194 H CA -1.241 54.809 56.048 0.003 0.000 1.145 194 H CB 0.463 30.280 29.762 0.093 0.000 1.844 194 H HN -0.247 nan 8.280 nan 0.000 0.515 195 V N 1.659 121.655 119.914 0.136 0.000 2.584 195 V HA 0.211 4.331 4.120 0.000 0.000 0.303 195 V C 1.631 177.707 176.094 -0.030 0.000 1.035 195 V CA 1.713 64.035 62.300 0.037 0.000 1.172 195 V CB 0.033 31.906 31.823 0.084 0.000 0.896 195 V HN 1.408 nan 8.190 nan 0.000 0.486 196 G N 3.499 112.237 108.800 -0.104 0.000 2.179 196 G HA2 -0.162 3.798 3.960 0.000 0.000 0.257 196 G HA3 -0.162 3.798 3.960 0.000 0.000 0.257 196 G C 0.491 175.259 174.900 -0.218 0.000 1.010 196 G CA 0.259 45.306 45.100 -0.088 0.000 0.736 196 G HN 1.361 nan 8.290 nan 0.000 0.513 197 G N -0.804 107.661 108.800 -0.558 0.000 2.642 197 G HA2 0.708 4.668 3.960 0.000 0.000 0.291 197 G HA3 0.708 4.668 3.960 0.000 0.000 0.291 197 G C 0.292 175.023 174.900 -0.281 0.000 1.345 197 G CA 0.207 44.856 45.100 -0.752 0.000 1.043 197 G HN 0.591 nan 8.290 nan 0.000 0.528 198 E N -1.201 118.922 120.200 -0.128 0.000 2.385 198 E HA 0.450 4.800 4.350 0.000 0.000 0.254 198 E C -0.876 175.689 176.600 -0.058 0.000 1.228 198 E CA -0.570 55.804 56.400 -0.044 0.000 0.956 198 E CB 1.105 30.828 29.700 0.038 0.000 1.116 198 E HN 0.168 nan 8.360 nan 0.000 0.507 199 V N 1.102 120.996 119.914 -0.034 0.000 2.577 199 V HA 0.459 4.579 4.120 0.000 0.000 0.303 199 V C -1.042 175.060 176.094 0.014 0.000 1.042 199 V CA -0.481 61.787 62.300 -0.054 0.000 0.872 199 V CB 1.264 33.014 31.823 -0.121 0.000 0.998 199 V HN 0.950 nan 8.190 nan 0.000 0.423 200 D N 1.684 122.107 120.400 0.039 0.000 2.742 200 D HA 0.208 4.848 4.640 0.000 0.000 0.262 200 D C 0.566 176.990 176.300 0.206 0.000 1.240 200 D CA -0.169 53.910 54.000 0.133 0.000 0.752 200 D CB 1.565 42.329 40.800 -0.060 0.000 1.290 200 D HN 0.472 nan 8.370 nan 0.000 0.420 201 V N -1.049 119.050 119.914 0.307 0.000 2.764 201 V HA -0.290 3.830 4.120 0.000 0.000 0.261 201 V C 1.934 178.191 176.094 0.271 0.000 1.108 201 V CA 1.703 64.212 62.300 0.347 0.000 1.129 201 V CB -1.079 30.900 31.823 0.261 0.000 0.701 201 V HN 0.606 nan 8.190 nan 0.000 0.495 202 R N 1.775 122.442 120.500 0.278 0.000 2.105 202 R HA -0.143 4.197 4.340 0.000 0.000 0.239 202 R C 2.753 179.164 176.300 0.184 0.000 1.135 202 R CA 1.920 58.173 56.100 0.255 0.000 0.967 202 R CB -0.662 29.795 30.300 0.261 0.000 0.861 202 R HN 0.860 nan 8.270 nan 0.000 0.442 203 S N 0.673 116.450 115.700 0.128 0.000 2.368 203 S HA -0.078 4.392 4.470 0.000 0.000 0.224 203 S C 2.279 176.855 174.600 -0.039 0.000 1.029 203 S CA 0.833 59.051 58.200 0.031 0.000 0.988 203 S CB -0.256 62.961 63.200 0.028 0.000 0.838 203 S HN 0.364 nan 8.310 nan 0.000 0.462 204 A N 1.359 124.232 122.820 0.090 0.000 1.873 204 A HA -0.104 4.216 4.320 0.000 0.000 0.218 204 A C 2.124 179.717 177.584 0.015 0.000 1.193 204 A CA 1.855 53.955 52.037 0.105 0.000 0.629 204 A CB -1.506 17.644 19.000 0.250 0.000 0.826 204 A HN 0.657 nan 8.150 nan 0.000 0.447 205 Y N 0.481 120.745 120.300 -0.061 0.000 2.097 205 Y HA -0.291 4.259 4.550 0.000 0.000 0.282 205 Y C 2.658 178.489 175.900 -0.115 0.000 1.152 205 Y CA 1.372 59.404 58.100 -0.113 0.000 1.136 205 Y CB -1.045 37.365 38.460 -0.083 0.000 0.975 205 Y HN 0.409 nan 8.280 nan 0.000 0.498 206 C N 0.418 119.574 119.300 -0.240 0.000 2.413 206 C HA -0.148 4.312 4.460 0.000 0.000 0.276 206 C C 3.062 177.943 174.990 -0.181 0.000 1.248 206 C CA 1.156 60.019 59.018 -0.258 0.000 1.742 206 C CB -1.866 25.837 27.740 -0.063 0.000 2.017 206 C HN 0.732 nan 8.230 nan 0.000 0.481 207 A N 0.821 123.508 122.820 -0.221 0.000 1.845 207 A HA 0.057 4.377 4.320 0.000 0.000 0.215 207 A C 2.415 179.986 177.584 -0.022 0.000 1.195 207 A CA 2.219 54.126 52.037 -0.217 0.000 0.616 207 A CB -1.237 17.377 19.000 -0.644 0.000 0.832 207 A HN 0.597 nan 8.150 nan 0.000 0.443 208 A N -0.944 121.765 122.820 -0.185 0.000 2.024 208 A HA -0.108 4.212 4.320 0.000 0.000 0.220 208 A C 2.434 179.893 177.584 -0.208 0.000 1.164 208 A CA 2.246 54.028 52.037 -0.425 0.000 0.643 208 A CB -0.806 17.831 19.000 -0.606 0.000 0.806 208 A HN 0.588 nan 8.150 nan 0.000 0.451 209 S N -0.625 114.935 115.700 -0.232 0.000 2.371 209 S HA -0.110 4.360 4.470 0.000 0.000 0.224 209 S C 1.994 176.628 174.600 0.057 0.000 1.029 209 S CA 1.810 59.931 58.200 -0.132 0.000 0.978 209 S CB -0.593 62.435 63.200 -0.288 0.000 0.833 209 S HN 0.875 nan 8.310 nan 0.000 0.466 210 V N 0.130 120.035 119.914 -0.015 0.000 2.379 210 V HA 0.304 4.424 4.120 0.000 0.000 0.243 210 V C 2.602 178.673 176.094 -0.038 0.000 1.035 210 V CA 1.251 63.526 62.300 -0.041 0.000 1.035 210 V CB -1.598 30.202 31.823 -0.038 0.000 0.673 210 V HN 0.438 nan 8.190 nan 0.000 0.457 211 A N 2.016 124.854 122.820 0.030 0.000 1.908 211 A HA -0.200 4.120 4.320 0.000 0.000 0.218 211 A C 2.598 180.213 177.584 0.052 0.000 1.181 211 A CA 3.127 55.205 52.037 0.068 0.000 0.627 211 A CB -1.160 17.997 19.000 0.262 0.000 0.818 211 A HN 0.935 nan 8.150 nan 0.000 0.445 212 S N 0.223 115.965 115.700 0.071 0.000 2.345 212 S HA -0.114 4.356 4.470 0.000 0.000 0.220 212 S C 1.942 176.550 174.600 0.014 0.000 1.031 212 S CA 1.443 59.688 58.200 0.075 0.000 0.996 212 S CB -0.970 62.308 63.200 0.131 0.000 0.882 212 S HN 0.438 nan 8.310 nan 0.000 0.445 213 L N 2.045 123.250 121.223 -0.029 0.000 1.990 213 L HA -0.117 4.223 4.340 0.000 0.000 0.213 213 L C 3.124 179.807 176.870 -0.312 0.000 1.072 213 L CA 1.871 56.606 54.840 -0.176 0.000 0.755 213 L CB -1.613 40.302 42.059 -0.240 0.000 0.889 213 L HN 0.611 nan 8.230 nan 0.000 0.432 214 T N -3.353 110.925 114.554 -0.461 0.000 3.163 214 T HA -0.057 4.293 4.350 0.000 0.000 0.260 214 T C 0.862 175.405 174.700 -0.262 0.000 1.156 214 T CA 0.440 62.079 62.100 -0.768 0.000 1.072 214 T CB -0.632 67.868 68.868 -0.613 0.000 0.937 214 T HN 0.421 nan 8.240 nan 0.000 0.528 215 N N 1.176 119.818 118.700 -0.097 0.000 2.641 215 N HA -0.184 4.556 4.740 0.000 0.000 0.267 215 N C 0.225 175.739 175.510 0.006 0.000 1.087 215 N CA 0.901 53.955 53.050 0.008 0.000 0.731 215 N CB -1.732 36.797 38.487 0.070 0.000 0.886 215 N HN 0.906 nan 8.380 nan 0.000 0.547 216 I N -2.223 118.346 120.570 -0.001 0.000 4.160 216 I HA 0.358 4.528 4.170 0.000 0.000 0.325 216 I C -0.003 176.116 176.117 0.005 0.000 1.455 216 I CA -0.628 60.665 61.300 -0.012 0.000 1.142 216 I CB 0.132 38.113 38.000 -0.033 0.000 1.262 216 I HN 0.060 nan 8.210 nan 0.000 0.483 217 I N 4.590 125.198 120.570 0.063 0.000 2.574 217 I HA 0.010 4.180 4.170 0.000 0.000 0.291 217 I C 1.271 177.445 176.117 0.094 0.000 1.131 217 I CA 0.294 61.668 61.300 0.124 0.000 1.352 217 I CB 0.214 38.354 38.000 0.233 0.000 1.431 217 I HN 0.392 nan 8.210 nan 0.000 0.543 218 T N 3.686 118.284 114.554 0.074 0.000 2.689 218 T HA 0.188 4.538 4.350 0.000 0.000 0.308 218 T C -1.621 173.168 174.700 0.147 0.000 1.021 218 T CA -1.146 61.034 62.100 0.134 0.000 0.973 218 T CB 0.599 69.638 68.868 0.285 0.000 1.113 218 T HN 0.274 nan 8.240 nan 0.000 0.522 219 P HA 0.083 nan 4.420 nan 0.000 0.224 219 P C 0.662 178.046 177.300 0.140 0.000 1.157 219 P CA 0.663 63.844 63.100 0.136 0.000 0.799 219 P CB 0.062 31.831 31.700 0.115 0.000 0.809 220 D N -2.012 118.484 120.400 0.159 0.000 2.431 220 D HA 0.009 4.649 4.640 0.000 0.000 0.213 220 D C 1.516 177.905 176.300 0.148 0.000 1.130 220 D CA -0.191 53.892 54.000 0.137 0.000 0.834 220 D CB -0.851 40.009 40.800 0.100 0.000 0.985 220 D HN -0.030 nan 8.370 nan 0.000 0.504 221 L N -0.020 121.257 121.223 0.091 0.000 1.989 221 L HA 0.065 4.405 4.340 0.000 0.000 0.211 221 L C 0.922 177.614 176.870 -0.297 0.000 1.071 221 L CA 1.729 56.444 54.840 -0.208 0.000 0.749 221 L CB -0.590 41.114 42.059 -0.593 0.000 0.890 221 L HN -0.025 nan 8.230 nan 0.000 0.431 222 F N -0.392 119.659 119.950 0.168 0.000 2.916 222 F HA 0.288 4.815 4.527 0.000 0.000 0.294 222 F C 0.547 176.410 175.800 0.106 0.000 1.189 222 F CA -0.672 57.438 58.000 0.184 0.000 1.369 222 F CB -0.316 38.787 39.000 0.172 0.000 0.961 222 F HN 0.032 nan 8.300 nan 0.000 0.508 223 E N 0.858 121.151 120.200 0.154 0.000 2.265 223 E HA 0.396 4.746 4.350 0.000 0.000 0.272 223 E C 1.102 177.746 176.600 0.074 0.000 1.067 223 E CA 0.597 57.062 56.400 0.109 0.000 0.900 223 E CB 0.477 30.217 29.700 0.066 0.000 1.017 223 E HN 0.499 nan 8.360 nan 0.000 0.431 224 G N 3.076 111.934 108.800 0.098 0.000 2.175 224 G HA2 -0.368 3.592 3.960 0.000 0.000 0.244 224 G HA3 -0.368 3.592 3.960 0.000 0.000 0.244 224 G C 1.090 176.075 174.900 0.142 0.000 0.982 224 G CA 0.945 46.099 45.100 0.090 0.000 0.641 224 G HN 0.740 nan 8.290 nan 0.000 0.527 225 T N -1.682 112.984 114.554 0.187 0.000 2.812 225 T HA 0.363 4.713 4.350 0.000 0.000 0.264 225 T C 2.572 177.433 174.700 0.268 0.000 1.042 225 T CA 2.092 64.355 62.100 0.271 0.000 1.140 225 T CB -0.477 68.637 68.868 0.410 0.000 0.870 225 T HN 1.409 nan 8.240 nan 0.000 0.445 226 A N 2.034 124.966 122.820 0.186 0.000 1.908 226 A HA -0.128 4.192 4.320 0.000 0.000 0.218 226 A C 2.266 179.913 177.584 0.106 0.000 1.181 226 A CA 1.950 54.060 52.037 0.122 0.000 0.627 226 A CB -0.760 18.290 19.000 0.083 0.000 0.818 226 A HN 0.553 nan 8.150 nan 0.000 0.445 227 E N -1.447 118.823 120.200 0.116 0.000 2.072 227 E HA -0.163 4.187 4.350 0.000 0.000 0.191 227 E C 1.561 178.215 176.600 0.090 0.000 0.985 227 E CA 1.159 57.608 56.400 0.081 0.000 0.801 227 E CB -0.427 29.319 29.700 0.077 0.000 0.750 227 E HN 0.841 nan 8.360 nan 0.000 0.452 228 W N 1.202 122.503 121.300 0.003 0.000 2.354 228 W HA -0.119 4.541 4.660 0.000 0.000 0.315 228 W C 1.770 178.281 176.519 -0.012 0.000 1.206 228 W CA 1.576 58.917 57.345 -0.007 0.000 1.290 228 W CB -0.291 29.168 29.460 -0.003 0.000 1.152 228 W HN -0.033 nan 8.180 nan 0.000 0.489 229 I N 0.940 121.628 120.570 0.196 0.000 2.145 229 I HA -0.404 3.766 4.170 0.000 0.000 0.244 229 I C 2.580 178.584 176.117 -0.189 0.000 1.075 229 I CA 1.769 63.073 61.300 0.007 0.000 1.332 229 I CB -1.306 36.766 38.000 0.120 0.000 1.033 229 I HN 0.129 nan 8.210 nan 0.000 0.410 230 A N 0.852 123.603 122.820 -0.115 0.000 1.978 230 A HA -0.208 4.112 4.320 0.000 0.000 0.220 230 A C 2.263 179.724 177.584 -0.205 0.000 1.170 230 A CA 1.503 53.461 52.037 -0.131 0.000 0.636 230 A CB -0.628 18.330 19.000 -0.070 0.000 0.810 230 A HN 0.409 nan 8.150 nan 0.000 0.448 231 R N -1.143 119.182 120.500 -0.292 0.000 2.339 231 R HA 0.007 4.347 4.340 0.000 0.000 0.199 231 R C 1.298 177.366 176.300 -0.387 0.000 1.018 231 R CA 0.695 56.606 56.100 -0.315 0.000 1.036 231 R CB -0.543 29.556 30.300 -0.334 0.000 0.899 231 R HN 0.602 nan 8.270 nan 0.000 0.473 232 C N 0.167 119.199 119.300 -0.447 0.000 2.563 232 C HA 0.028 4.488 4.460 0.000 0.000 0.268 232 C C 1.316 176.122 174.990 -0.308 0.000 1.365 232 C CA -0.341 58.425 59.018 -0.421 0.000 1.754 232 C CB -0.570 26.888 27.740 -0.471 0.000 1.932 232 C HN 0.456 nan 8.230 nan 0.000 0.536 233 Q N 2.789 122.428 119.800 -0.268 0.000 2.297 233 Q HA 0.155 4.495 4.340 0.000 0.000 0.267 233 Q C 0.053 175.914 176.000 -0.231 0.000 1.006 233 Q CA 0.281 55.926 55.803 -0.263 0.000 0.896 233 Q CB 0.569 29.183 28.738 -0.207 0.000 1.186 233 Q HN 0.705 nan 8.270 nan 0.000 0.392 234 N N 3.672 122.200 118.700 -0.286 0.000 2.938 234 N HA 0.129 4.869 4.740 0.000 0.000 0.335 234 N C 0.803 176.204 175.510 -0.183 0.000 1.358 234 N CA -0.554 52.378 53.050 -0.195 0.000 0.812 234 N CB -0.545 37.813 38.487 -0.216 0.000 1.233 234 N HN 0.846 nan 8.380 nan 0.000 0.593 235 W N -0.526 120.713 121.300 -0.103 0.000 2.468 235 W HA 0.072 4.732 4.660 0.000 0.000 0.262 235 W C 0.349 176.835 176.519 -0.054 0.000 1.241 235 W CA 0.552 57.858 57.345 -0.065 0.000 1.232 235 W CB -0.878 28.557 29.460 -0.041 0.000 1.124 235 W HN 0.549 nan 8.180 nan 0.000 0.597 236 E N 0.204 119.839 120.200 -0.941 0.000 2.299 236 E HA 0.143 4.493 4.350 0.000 0.000 0.193 236 E C 2.095 178.441 176.600 -0.424 0.000 0.998 236 E CA 0.855 56.758 56.400 -0.829 0.000 0.851 236 E CB -0.235 28.819 29.700 -1.076 0.000 0.795 236 E HN 0.389 nan 8.360 nan 0.000 0.492 237 G N 0.813 109.355 108.800 -0.431 0.000 2.284 237 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 237 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 237 G C 0.593 175.213 174.900 -0.466 0.000 1.009 237 G CA -0.208 44.733 45.100 -0.264 0.000 0.625 237 G HN 0.519 nan 8.290 nan 0.000 0.501 238 G N -0.362 107.766 108.800 -1.120 0.000 2.525 238 G HA2 0.644 4.604 3.960 0.000 0.000 0.287 238 G HA3 0.644 4.604 3.960 0.000 0.000 0.287 238 G C -0.116 174.262 174.900 -0.870 0.000 1.350 238 G CA -0.499 43.697 45.100 -1.506 0.000 1.039 238 G HN 0.660 nan 8.290 nan 0.000 0.513 239 I N -0.106 120.050 120.570 -0.691 0.000 2.493 239 I HA 0.517 4.687 4.170 0.000 0.000 0.298 239 I C 0.805 176.762 176.117 -0.266 0.000 0.998 239 I CA -0.738 60.334 61.300 -0.379 0.000 1.137 239 I CB 2.132 39.996 38.000 -0.227 0.000 1.310 239 I HN 0.587 nan 8.210 nan 0.000 0.445 240 G N 2.089 110.749 108.800 -0.234 0.000 2.552 240 G HA2 0.455 4.415 3.960 0.000 0.000 0.324 240 G HA3 0.455 4.415 3.960 0.000 0.000 0.324 240 G C 0.794 175.511 174.900 -0.305 0.000 1.217 240 G CA -0.201 44.797 45.100 -0.171 0.000 0.989 240 G HN 0.774 nan 8.290 nan 0.000 0.490 241 G N -1.311 107.133 108.800 -0.593 0.000 2.421 241 G HA2 0.231 4.191 3.960 0.000 0.000 0.216 241 G HA3 0.231 4.191 3.960 0.000 0.000 0.216 241 G C 0.684 175.318 174.900 -0.443 0.000 1.171 241 G CA 1.985 46.396 45.100 -1.148 0.000 0.775 241 G HN 1.535 nan 8.290 nan 0.000 0.543 242 V N -4.565 115.172 119.914 -0.297 0.000 3.114 242 V HA 0.676 4.796 4.120 0.000 0.000 0.308 242 V C -3.009 172.930 176.094 -0.258 0.000 1.168 242 V CA -2.985 59.202 62.300 -0.190 0.000 1.015 242 V CB 1.853 33.681 31.823 0.009 0.000 1.050 242 V HN -0.114 nan 8.190 nan 0.000 0.433 243 P HA 0.286 nan 4.420 nan 0.000 0.259 243 P C 0.987 178.202 177.300 -0.142 0.000 1.163 243 P CA 2.497 65.433 63.100 -0.274 0.000 0.760 243 P CB 0.475 32.014 31.700 -0.269 0.000 0.762 244 G N 2.208 110.941 108.800 -0.111 0.000 2.254 244 G HA2 -0.199 3.761 3.960 0.000 0.000 0.225 244 G HA3 -0.199 3.761 3.960 0.000 0.000 0.225 244 G C 0.203 175.093 174.900 -0.015 0.000 1.003 244 G CA -0.452 44.624 45.100 -0.041 0.000 0.622 244 G HN 0.390 nan 8.290 nan 0.000 0.507 245 M N 1.355 120.919 119.600 -0.060 0.000 2.291 245 M HA 0.404 4.884 4.480 0.000 0.000 0.324 245 M C 0.715 176.991 176.300 -0.041 0.000 1.148 245 M CA -0.837 54.441 55.300 -0.037 0.000 1.104 245 M CB 0.798 33.356 32.600 -0.070 0.000 1.483 245 M HN 0.397 nan 8.290 nan 0.000 0.467 246 E N 1.220 121.429 120.200 0.017 0.000 2.481 246 E HA 0.199 4.549 4.350 0.000 0.000 0.263 246 E C -0.601 175.962 176.600 -0.061 0.000 0.992 246 E CA -0.296 56.106 56.400 0.004 0.000 0.938 246 E CB 0.697 30.452 29.700 0.091 0.000 0.933 246 E HN 0.696 nan 8.360 nan 0.000 0.453 247 A N 4.988 127.674 122.820 -0.224 0.000 2.488 247 A HA 0.098 4.418 4.320 0.000 0.000 0.249 247 A C -0.471 177.118 177.584 0.009 0.000 1.083 247 A CA 0.031 51.831 52.037 -0.395 0.000 0.768 247 A CB 0.342 18.699 19.000 -1.071 0.000 1.017 247 A HN 0.704 nan 8.150 nan 0.000 0.496 248 H N 1.676 120.739 119.070 -0.011 0.000 2.771 248 H HA 0.395 4.951 4.556 0.000 0.000 0.361 248 H C 1.169 176.605 175.328 0.181 0.000 1.108 248 H CA 0.117 56.257 56.048 0.154 0.000 1.201 248 H CB 1.718 31.549 29.762 0.115 0.000 1.681 248 H HN 0.660 nan 8.280 nan 0.000 0.534 249 G N 2.627 111.355 108.800 -0.121 0.000 2.513 249 G HA2 -0.317 3.643 3.960 0.000 0.000 0.219 249 G HA3 -0.317 3.643 3.960 0.000 0.000 0.219 249 G C 1.527 176.500 174.900 0.122 0.000 1.160 249 G CA 0.951 46.050 45.100 -0.003 0.000 0.767 249 G HN 0.698 nan 8.290 nan 0.000 0.571 250 G N -0.060 108.824 108.800 0.140 0.000 2.446 250 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 250 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 250 G C 1.651 176.379 174.900 -0.286 0.000 1.168 250 G CA 1.048 45.937 45.100 -0.352 0.000 0.771 250 G HN 0.548 nan 8.290 nan 0.000 0.551 251 Y N 0.680 120.995 120.300 0.026 0.000 2.373 251 Y HA -0.027 4.523 4.550 0.000 0.000 0.293 251 Y C 3.295 179.180 175.900 -0.025 0.000 1.129 251 Y CA 1.044 59.127 58.100 -0.028 0.000 1.226 251 Y CB -0.176 38.258 38.460 -0.044 0.000 1.000 251 Y HN 0.109 nan 8.280 nan 0.000 0.549 252 T N 0.533 115.176 114.554 0.148 0.000 2.788 252 T HA -0.206 4.144 4.350 0.000 0.000 0.268 252 T C 1.516 176.251 174.700 0.058 0.000 1.044 252 T CA 1.347 63.486 62.100 0.066 0.000 1.139 252 T CB -0.553 68.396 68.868 0.135 0.000 0.867 252 T HN 0.313 nan 8.240 nan 0.000 0.454 253 F N 1.669 121.607 119.950 -0.021 0.000 2.051 253 F HA -0.150 4.377 4.527 0.000 0.000 0.296 253 F C 2.492 178.168 175.800 -0.206 0.000 1.122 253 F CA 0.767 58.723 58.000 -0.073 0.000 1.201 253 F CB -0.921 38.132 39.000 0.088 0.000 0.978 253 F HN 0.144 nan 8.300 nan 0.000 0.472 254 C N 1.051 120.241 119.300 -0.183 0.000 2.396 254 C HA -0.184 4.276 4.460 0.000 0.000 0.277 254 C C 3.023 177.885 174.990 -0.214 0.000 1.231 254 C CA 1.155 59.976 59.018 -0.328 0.000 1.775 254 C CB -2.087 25.667 27.740 0.022 0.000 2.036 254 C HN 0.768 nan 8.230 nan 0.000 0.484 255 G N 0.112 108.844 108.800 -0.114 0.000 2.505 255 G HA2 -0.156 3.804 3.960 0.000 0.000 0.214 255 G HA3 -0.156 3.804 3.960 0.000 0.000 0.214 255 G C 1.442 176.256 174.900 -0.144 0.000 1.237 255 G CA 0.960 46.013 45.100 -0.079 0.000 0.802 255 G HN 0.425 nan 8.290 nan 0.000 0.549 256 L N 1.605 122.715 121.223 -0.188 0.000 1.989 256 L HA 0.040 4.380 4.340 0.000 0.000 0.211 256 L C 3.134 179.845 176.870 -0.265 0.000 1.071 256 L CA 2.419 57.146 54.840 -0.188 0.000 0.749 256 L CB -0.947 41.016 42.059 -0.160 0.000 0.890 256 L HN 0.280 nan 8.230 nan 0.000 0.431 257 A N -0.450 122.067 122.820 -0.505 0.000 1.892 257 A HA -0.220 4.100 4.320 0.000 0.000 0.218 257 A C 2.475 179.912 177.584 -0.246 0.000 1.188 257 A CA 2.400 54.113 52.037 -0.540 0.000 0.631 257 A CB -1.354 16.943 19.000 -1.172 0.000 0.822 257 A HN 0.640 nan 8.150 nan 0.000 0.447 258 A N -0.305 122.419 122.820 -0.161 0.000 1.883 258 A HA -0.097 4.223 4.320 0.000 0.000 0.217 258 A C 2.211 179.727 177.584 -0.113 0.000 1.186 258 A CA 1.643 53.642 52.037 -0.064 0.000 0.624 258 A CB -0.673 18.328 19.000 0.002 0.000 0.822 258 A HN 0.501 nan 8.150 nan 0.000 0.444 259 L N -0.475 120.693 121.223 -0.092 0.000 2.017 259 L HA -0.175 4.165 4.340 0.000 0.000 0.208 259 L C 2.530 179.361 176.870 -0.065 0.000 1.073 259 L CA 1.293 56.094 54.840 -0.066 0.000 0.745 259 L CB -0.820 41.211 42.059 -0.047 0.000 0.894 259 L HN 0.251 nan 8.230 nan 0.000 0.432 260 V N 0.454 120.324 119.914 -0.075 0.000 2.370 260 V HA -0.333 3.787 4.120 0.000 0.000 0.252 260 V C 2.324 178.398 176.094 -0.032 0.000 1.068 260 V CA 2.005 64.281 62.300 -0.041 0.000 1.061 260 V CB -0.514 31.284 31.823 -0.043 0.000 0.656 260 V HN 0.361 nan 8.190 nan 0.000 0.455 261 I N -0.626 119.895 120.570 -0.082 0.000 2.252 261 I HA -0.186 3.984 4.170 0.000 0.000 0.245 261 I C 2.016 178.084 176.117 -0.081 0.000 1.102 261 I CA 1.474 62.725 61.300 -0.083 0.000 1.385 261 I CB -0.239 37.660 38.000 -0.169 0.000 1.064 261 I HN 0.254 nan 8.210 nan 0.000 0.414 262 L N 0.647 121.803 121.223 -0.112 0.000 2.599 262 L HA 0.014 4.354 4.340 0.000 0.000 0.230 262 L C 0.343 177.205 176.870 -0.012 0.000 1.141 262 L CA 0.297 55.089 54.840 -0.080 0.000 0.877 262 L CB -0.442 41.562 42.059 -0.092 0.000 1.009 262 L HN 0.235 nan 8.230 nan 0.000 0.447 263 K N 0.607 121.004 120.400 -0.004 0.000 3.162 263 K HA -0.156 4.164 4.320 0.000 0.000 0.268 263 K C -0.187 176.424 176.600 0.018 0.000 1.062 263 K CA 0.263 56.561 56.287 0.019 0.000 0.769 263 K CB -0.910 31.610 32.500 0.033 0.000 1.274 263 K HN 0.138 nan 8.250 nan 0.000 0.478 264 K N 0.066 120.471 120.400 0.008 0.000 2.895 264 K HA 0.072 4.392 4.320 0.000 0.000 0.200 264 K C 0.296 176.897 176.600 0.002 0.000 1.133 264 K CA -0.100 56.193 56.287 0.011 0.000 1.060 264 K CB 0.931 33.441 32.500 0.016 0.000 0.735 264 K HN 0.100 nan 8.250 nan 0.000 0.451 265 E N 0.708 120.909 120.200 0.001 0.000 2.147 265 E HA -0.193 4.157 4.350 0.000 0.000 0.199 265 E C 1.258 177.857 176.600 -0.002 0.000 1.005 265 E CA 1.382 57.780 56.400 -0.005 0.000 0.810 265 E CB -0.083 29.621 29.700 0.008 0.000 0.736 265 E HN 0.087 nan 8.360 nan 0.000 0.460 266 R N 0.168 120.672 120.500 0.006 0.000 2.377 266 R HA 0.085 4.425 4.340 0.000 0.000 0.207 266 R C 1.706 178.006 176.300 0.001 0.000 1.075 266 R CA 0.546 56.650 56.100 0.006 0.000 1.035 266 R CB -0.435 29.872 30.300 0.011 0.000 0.857 266 R HN 0.013 nan 8.270 nan 0.000 0.475 267 S N -0.158 115.541 115.700 -0.002 0.000 2.561 267 S HA 0.138 4.608 4.470 0.000 0.000 0.225 267 S C 0.562 175.149 174.600 -0.022 0.000 0.977 267 S CA 0.363 58.559 58.200 -0.007 0.000 0.926 267 S CB 0.021 63.220 63.200 -0.001 0.000 0.769 267 S HN 0.151 nan 8.310 nan 0.000 0.533 268 L N 1.483 122.691 121.223 -0.024 0.000 2.332 268 L HA 0.450 4.790 4.340 0.000 0.000 0.269 268 L C 0.393 177.249 176.870 -0.023 0.000 1.016 268 L CA -0.848 53.969 54.840 -0.037 0.000 0.809 268 L CB 0.563 42.595 42.059 -0.046 0.000 1.280 268 L HN -0.058 nan 8.230 nan 0.000 0.447 269 N N 1.816 120.499 118.700 -0.029 0.000 2.968 269 N HA 0.143 4.883 4.740 0.000 0.000 0.271 269 N C 0.891 176.401 175.510 -0.000 0.000 1.174 269 N CA 0.014 53.057 53.050 -0.012 0.000 1.096 269 N CB 0.332 38.810 38.487 -0.016 0.000 1.403 269 N HN 0.604 nan 8.380 nan 0.000 0.522 270 L N 1.141 122.370 121.223 0.009 0.000 2.137 270 L HA -0.246 4.094 4.340 0.000 0.000 0.213 270 L C 2.122 179.019 176.870 0.045 0.000 1.085 270 L CA 1.094 55.950 54.840 0.026 0.000 0.760 270 L CB -0.270 41.807 42.059 0.031 0.000 0.893 270 L HN 0.315 nan 8.230 nan 0.000 0.434 271 K N 0.120 120.545 120.400 0.041 0.000 2.057 271 K HA -0.093 4.227 4.320 0.000 0.000 0.206 271 K C 2.402 179.040 176.600 0.064 0.000 1.050 271 K CA 1.712 58.031 56.287 0.054 0.000 0.935 271 K CB -0.541 31.986 32.500 0.045 0.000 0.715 271 K HN 0.460 nan 8.250 nan 0.000 0.439 272 S N 1.426 117.156 115.700 0.050 0.000 2.383 272 S HA -0.120 4.350 4.470 0.000 0.000 0.227 272 S C 2.069 176.726 174.600 0.095 0.000 1.026 272 S CA 0.824 59.059 58.200 0.059 0.000 0.981 272 S CB -0.499 62.713 63.200 0.021 0.000 0.818 272 S HN 0.153 nan 8.310 nan 0.000 0.472 273 L N 1.218 122.485 121.223 0.073 0.000 2.017 273 L HA 0.082 4.422 4.340 0.000 0.000 0.208 273 L C 2.309 179.304 176.870 0.208 0.000 1.073 273 L CA 1.618 56.532 54.840 0.123 0.000 0.745 273 L CB -1.045 41.048 42.059 0.057 0.000 0.894 273 L HN 0.400 nan 8.230 nan 0.000 0.432 274 L N -0.271 121.039 121.223 0.144 0.000 2.012 274 L HA -0.263 4.077 4.340 0.000 0.000 0.210 274 L C 2.595 179.550 176.870 0.142 0.000 1.073 274 L CA 2.272 57.197 54.840 0.142 0.000 0.748 274 L CB -0.923 41.209 42.059 0.122 0.000 0.891 274 L HN 0.601 nan 8.230 nan 0.000 0.431 275 Q N -2.040 117.841 119.800 0.135 0.000 2.291 275 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 275 Q C 2.001 178.078 176.000 0.128 0.000 0.976 275 Q CA 1.799 57.672 55.803 0.116 0.000 0.875 275 Q CB -0.347 28.453 28.738 0.103 0.000 0.927 275 Q HN 0.689 nan 8.270 nan 0.000 0.450 276 W N -0.492 120.804 121.300 -0.008 0.000 2.452 276 W HA -0.110 4.550 4.660 0.000 0.000 0.313 276 W C 1.974 178.487 176.519 -0.009 0.000 1.176 276 W CA 1.231 58.554 57.345 -0.037 0.000 1.350 276 W CB -0.712 28.700 29.460 -0.081 0.000 1.148 276 W HN -0.028 nan 8.180 nan 0.000 0.498 277 V N 1.536 121.431 119.914 -0.032 0.000 2.332 277 V HA -0.321 3.799 4.120 0.000 0.000 0.248 277 V C 2.482 178.505 176.094 -0.118 0.000 1.055 277 V CA 3.557 65.708 62.300 -0.248 0.000 1.038 277 V CB -1.243 30.587 31.823 0.011 0.000 0.651 277 V HN 0.482 nan 8.190 nan 0.000 0.450 278 T N -2.686 111.874 114.554 0.010 0.000 2.759 278 T HA -0.181 4.169 4.350 0.000 0.000 0.269 278 T C 1.874 176.547 174.700 -0.045 0.000 1.042 278 T CA 1.947 64.088 62.100 0.070 0.000 1.140 278 T CB -0.714 68.213 68.868 0.098 0.000 0.864 278 T HN 0.493 nan 8.240 nan 0.000 0.455 279 S N 0.996 116.615 115.700 -0.135 0.000 2.481 279 S HA 0.073 4.543 4.470 0.000 0.000 0.231 279 S C 2.055 176.499 174.600 -0.259 0.000 0.996 279 S CA 0.154 58.251 58.200 -0.172 0.000 0.942 279 S CB -0.227 62.876 63.200 -0.160 0.000 0.768 279 S HN 0.394 nan 8.310 nan 0.000 0.520 280 R N 1.490 121.788 120.500 -0.338 0.000 2.237 280 R HA 0.090 4.430 4.340 0.000 0.000 0.219 280 R C 1.077 177.207 176.300 -0.283 0.000 1.080 280 R CA 0.276 56.190 56.100 -0.311 0.000 0.995 280 R CB -0.509 29.570 30.300 -0.368 0.000 0.875 280 R HN 0.550 nan 8.270 nan 0.000 0.462 281 Q N 0.914 120.362 119.800 -0.587 0.000 2.286 281 Q HA 0.131 4.471 4.340 0.000 0.000 0.257 281 Q C -0.568 175.135 176.000 -0.495 0.000 0.941 281 Q CA -0.292 54.835 55.803 -1.126 0.000 0.912 281 Q CB 0.775 28.676 28.738 -1.395 0.000 1.192 281 Q HN -0.139 nan 8.270 nan 0.000 0.410 282 M N 4.625 123.986 119.600 -0.399 0.000 2.143 282 M HA 0.095 4.575 4.480 0.000 0.000 0.348 282 M C 1.096 177.328 176.300 -0.113 0.000 1.375 282 M CA 0.393 55.577 55.300 -0.193 0.000 1.124 282 M CB 0.481 32.994 32.600 -0.145 0.000 1.669 282 M HN 0.703 nan 8.290 nan 0.000 0.469 283 R N 1.341 121.805 120.500 -0.061 0.000 2.249 283 R HA -0.156 4.184 4.340 0.000 0.000 0.230 283 R C 1.106 177.392 176.300 -0.023 0.000 1.121 283 R CA 1.575 57.658 56.100 -0.028 0.000 0.997 283 R CB -0.318 29.968 30.300 -0.023 0.000 0.867 283 R HN 0.580 nan 8.270 nan 0.000 0.465 284 F N 1.207 121.100 119.950 -0.095 0.000 2.479 284 F HA 0.206 4.733 4.527 0.000 0.000 0.280 284 F C 1.702 177.622 175.800 0.200 0.000 0.982 284 F CA 0.298 58.276 58.000 -0.036 0.000 1.276 284 F CB 0.348 39.331 39.000 -0.029 0.000 1.137 284 F HN -0.169 nan 8.300 nan 0.000 0.660 285 E N 0.627 121.046 120.200 0.364 0.000 2.085 285 E HA 0.043 4.393 4.350 0.000 0.000 0.194 285 E C 1.869 178.549 176.600 0.133 0.000 0.994 285 E CA 1.738 58.282 56.400 0.240 0.000 0.801 285 E CB -0.745 28.945 29.700 -0.017 0.000 0.743 285 E HN 0.661 nan 8.360 nan 0.000 0.453 286 G N -0.923 107.860 108.800 -0.028 0.000 2.284 286 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 286 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 286 G C 0.665 175.485 174.900 -0.133 0.000 1.009 286 G CA -0.031 45.063 45.100 -0.010 0.000 0.625 286 G HN 0.667 nan 8.290 nan 0.000 0.501 287 G N -0.422 108.120 108.800 -0.430 0.000 2.543 287 G HA2 0.627 4.587 3.960 0.000 0.000 0.290 287 G HA3 0.627 4.587 3.960 0.000 0.000 0.290 287 G C -0.402 174.318 174.900 -0.301 0.000 1.310 287 G CA -0.717 44.175 45.100 -0.347 0.000 1.025 287 G HN 0.266 nan 8.290 nan 0.000 0.502 288 F N -0.799 119.079 119.950 -0.120 0.000 2.450 288 F HA 0.448 4.975 4.527 0.000 0.000 0.328 288 F C 0.731 176.513 175.800 -0.031 0.000 1.068 288 F CA -0.624 57.316 58.000 -0.100 0.000 1.007 288 F CB 1.831 40.764 39.000 -0.111 0.000 1.251 288 F HN 0.476 nan 8.300 nan 0.000 0.492 289 Q N -0.042 119.795 119.800 0.063 0.000 2.306 289 Q HA 0.576 4.916 4.340 0.000 0.000 0.265 289 Q C 0.404 176.151 176.000 -0.422 0.000 1.022 289 Q CA -0.741 55.032 55.803 -0.050 0.000 0.853 289 Q CB 1.851 30.534 28.738 -0.092 0.000 1.327 289 Q HN 0.825 nan 8.270 nan 0.000 0.449 290 G N 1.844 110.150 108.800 -0.822 0.000 2.534 290 G HA2 -0.036 3.924 3.960 0.000 0.000 0.217 290 G HA3 -0.036 3.924 3.960 0.000 0.000 0.217 290 G C 0.153 174.569 174.900 -0.808 0.000 1.128 290 G CA 0.300 44.508 45.100 -1.486 0.000 0.784 290 G HN 0.732 nan 8.290 nan 0.000 0.542 291 R N -2.405 117.867 120.500 -0.380 0.000 2.687 291 R HA 0.317 4.657 4.340 0.000 0.000 0.265 291 R C -1.063 175.202 176.300 -0.058 0.000 1.048 291 R CA -0.976 55.059 56.100 -0.109 0.000 0.884 291 R CB -0.235 30.071 30.300 0.010 0.000 1.258 291 R HN -0.025 nan 8.270 nan 0.000 0.469 292 C N 3.155 122.457 119.300 0.004 0.000 2.378 292 C HA -0.004 4.456 4.460 0.000 0.000 0.395 292 C C 0.548 175.550 174.990 0.020 0.000 1.476 292 C CA 1.244 60.261 59.018 -0.001 0.000 1.541 292 C CB -1.433 26.340 27.740 0.057 0.000 2.524 292 C HN 0.965 nan 8.230 nan 0.000 0.595 293 N N 2.256 120.957 118.700 0.002 0.000 2.740 293 N HA -0.178 4.562 4.740 0.000 0.000 0.248 293 N C -0.676 174.847 175.510 0.020 0.000 1.062 293 N CA 1.412 54.470 53.050 0.014 0.000 0.704 293 N CB -0.686 37.823 38.487 0.035 0.000 0.968 293 N HN 0.824 nan 8.380 nan 0.000 0.547 294 K N -0.172 120.232 120.400 0.007 0.000 2.409 294 K HA 0.654 4.974 4.320 0.000 0.000 0.252 294 K C -0.061 176.555 176.600 0.026 0.000 1.036 294 K CA -0.648 55.657 56.287 0.029 0.000 0.871 294 K CB 1.160 33.676 32.500 0.027 0.000 1.374 294 K HN 0.063 nan 8.250 nan 0.000 0.459 295 L N 1.083 122.341 121.223 0.059 0.000 2.454 295 L HA 0.418 4.758 4.340 0.000 0.000 0.256 295 L C 0.128 177.053 176.870 0.093 0.000 1.136 295 L CA -1.285 53.591 54.840 0.061 0.000 0.804 295 L CB 1.058 43.158 42.059 0.068 0.000 1.181 295 L HN 0.273 nan 8.230 nan 0.000 0.469 296 V N 0.044 119.997 119.914 0.064 0.000 3.237 296 V HA 0.127 4.247 4.120 0.000 0.000 0.305 296 V C -0.125 176.077 176.094 0.180 0.000 1.096 296 V CA 0.144 62.479 62.300 0.059 0.000 1.130 296 V CB 1.058 32.824 31.823 -0.094 0.000 1.048 296 V HN 0.799 nan 8.190 nan 0.000 0.484 297 D N 0.281 120.828 120.400 0.244 0.000 2.633 297 D HA 0.186 4.826 4.640 0.000 0.000 0.198 297 D C 0.789 177.243 176.300 0.258 0.000 1.273 297 D CA 0.191 54.337 54.000 0.243 0.000 0.830 297 D CB 1.627 42.510 40.800 0.139 0.000 1.771 297 D HN 0.564 nan 8.370 nan 0.000 0.547 298 G N 1.861 110.849 108.800 0.314 0.000 2.505 298 G HA2 -0.317 3.643 3.960 0.000 0.000 0.220 298 G HA3 -0.317 3.643 3.960 0.000 0.000 0.220 298 G C 1.819 176.794 174.900 0.126 0.000 1.145 298 G CA 1.578 46.850 45.100 0.288 0.000 0.761 298 G HN 0.762 nan 8.290 nan 0.000 0.571 299 C N -1.263 118.018 119.300 -0.032 0.000 2.419 299 C HA 0.075 4.535 4.460 0.000 0.000 0.281 299 C C 2.400 177.318 174.990 -0.121 0.000 1.336 299 C CA 0.407 59.260 59.018 -0.276 0.000 1.770 299 C CB -1.694 25.745 27.740 -0.503 0.000 1.929 299 C HN 0.487 nan 8.230 nan 0.000 0.509 300 Y N 2.003 122.394 120.300 0.152 0.000 2.680 300 Y HA -0.053 4.497 4.550 0.000 0.000 0.303 300 Y C 2.666 178.523 175.900 -0.072 0.000 1.166 300 Y CA 0.463 58.627 58.100 0.108 0.000 1.344 300 Y CB -0.316 38.213 38.460 0.116 0.000 1.002 300 Y HN 0.345 nan 8.280 nan 0.000 0.537 301 S N -0.183 115.584 115.700 0.112 0.000 2.447 301 S HA -0.154 4.316 4.470 0.000 0.000 0.233 301 S C 1.391 175.924 174.600 -0.112 0.000 1.006 301 S CA 1.033 59.260 58.200 0.045 0.000 0.957 301 S CB -0.246 63.048 63.200 0.157 0.000 0.773 301 S HN 0.566 nan 8.310 nan 0.000 0.507 302 F N -0.366 119.416 119.950 -0.281 0.000 2.553 302 F HA 0.282 4.809 4.527 0.000 0.000 0.282 302 F C 1.370 176.886 175.800 -0.474 0.000 1.089 302 F CA -0.356 57.398 58.000 -0.411 0.000 1.411 302 F CB -0.208 38.507 39.000 -0.475 0.000 1.125 302 F HN 0.142 nan 8.300 nan 0.000 0.610 303 W N 0.898 122.054 121.300 -0.240 0.000 2.379 303 W HA -0.146 4.514 4.660 0.000 0.000 0.307 303 W C 2.378 178.694 176.519 -0.337 0.000 1.200 303 W CA 0.712 57.867 57.345 -0.317 0.000 1.297 303 W CB -0.386 29.084 29.460 0.017 0.000 1.140 303 W HN -0.038 nan 8.180 nan 0.000 0.507 304 Q N 0.318 119.997 119.800 -0.201 0.000 1.961 304 Q HA -0.032 4.308 4.340 0.000 0.000 0.197 304 Q C 2.461 177.948 176.000 -0.855 0.000 0.977 304 Q CA 1.609 57.087 55.803 -0.542 0.000 0.830 304 Q CB -1.525 26.732 28.738 -0.801 0.000 0.896 304 Q HN 0.259 nan 8.270 nan 0.000 0.437 305 A N 1.124 123.164 122.820 -1.300 0.000 2.032 305 A HA -0.133 4.187 4.320 0.000 0.000 0.221 305 A C 2.251 179.392 177.584 -0.738 0.000 1.165 305 A CA 1.869 53.164 52.037 -1.236 0.000 0.645 305 A CB -1.103 17.223 19.000 -1.122 0.000 0.807 305 A HN 0.478 nan 8.150 nan 0.000 0.453 306 G N -0.287 108.104 108.800 -0.683 0.000 2.448 306 G HA2 -0.116 3.844 3.960 0.000 0.000 0.219 306 G HA3 -0.116 3.844 3.960 0.000 0.000 0.219 306 G C 1.432 176.152 174.900 -0.301 0.000 1.127 306 G CA 0.901 45.623 45.100 -0.631 0.000 0.766 306 G HN 0.485 nan 8.290 nan 0.000 0.552 307 L N -0.041 121.056 121.223 -0.209 0.000 2.131 307 L HA -0.019 4.321 4.340 0.000 0.000 0.210 307 L C 2.802 179.619 176.870 -0.087 0.000 1.092 307 L CA 0.370 55.161 54.840 -0.081 0.000 0.759 307 L CB -0.390 41.652 42.059 -0.028 0.000 0.903 307 L HN 0.208 nan 8.230 nan 0.000 0.435 308 L N -0.288 120.853 121.223 -0.137 0.000 2.017 308 L HA -0.158 4.182 4.340 0.000 0.000 0.208 308 L C -0.003 176.788 176.870 -0.130 0.000 1.073 308 L CA 1.505 56.340 54.840 -0.009 0.000 0.745 308 L CB -1.856 40.310 42.059 0.179 0.000 0.894 308 L HN 0.176 nan 8.230 nan 0.000 0.432 309 P HA -0.168 nan 4.420 nan 0.000 0.216 309 P C 1.933 179.135 177.300 -0.163 0.000 1.150 309 P CA 1.334 63.966 63.100 -0.780 0.000 0.837 309 P CB 0.110 31.326 31.700 -0.808 0.000 0.786 310 L N -1.753 119.418 121.223 -0.087 0.000 2.072 310 L HA -0.123 4.217 4.340 0.000 0.000 0.205 310 L C 2.252 179.157 176.870 0.058 0.000 1.079 310 L CA 1.267 56.108 54.840 0.002 0.000 0.752 310 L CB -0.919 41.114 42.059 -0.043 0.000 0.906 310 L HN -0.026 nan 8.230 nan 0.000 0.436 311 L N -1.193 120.075 121.223 0.076 0.000 2.376 311 L HA -0.170 4.170 4.340 0.000 0.000 0.219 311 L C 2.459 179.436 176.870 0.178 0.000 1.133 311 L CA 0.574 55.482 54.840 0.113 0.000 0.816 311 L CB -0.594 41.537 42.059 0.120 0.000 0.933 311 L HN 0.307 nan 8.230 nan 0.000 0.449 312 H N 0.458 119.624 119.070 0.160 0.000 2.333 312 H HA -0.060 4.496 4.556 0.000 0.000 0.302 312 H C 2.453 177.904 175.328 0.205 0.000 1.075 312 H CA 1.545 57.744 56.048 0.252 0.000 1.348 312 H CB 0.251 30.267 29.762 0.424 0.000 1.393 312 H HN 0.065 nan 8.280 nan 0.000 0.509 313 R N 0.122 120.766 120.500 0.241 0.000 2.088 313 R HA -0.147 4.193 4.340 0.000 0.000 0.232 313 R C 2.594 178.979 176.300 0.141 0.000 1.136 313 R CA 1.212 57.414 56.100 0.169 0.000 0.926 313 R CB -0.649 29.735 30.300 0.140 0.000 0.837 313 R HN 0.380 nan 8.270 nan 0.000 0.429 314 A N 1.631 124.514 122.820 0.105 0.000 1.859 314 A HA -0.226 4.094 4.320 0.000 0.000 0.218 314 A C 2.291 179.916 177.584 0.068 0.000 1.209 314 A CA 1.714 53.797 52.037 0.075 0.000 0.639 314 A CB -0.968 18.065 19.000 0.054 0.000 0.835 314 A HN 0.222 nan 8.150 nan 0.000 0.450 315 L N -1.597 119.664 121.223 0.063 0.000 1.970 315 L HA -0.265 4.075 4.340 0.000 0.000 0.212 315 L C 2.796 179.684 176.870 0.029 0.000 1.071 315 L CA 1.926 56.789 54.840 0.038 0.000 0.751 315 L CB -0.995 41.083 42.059 0.032 0.000 0.889 315 L HN 0.669 nan 8.230 nan 0.000 0.432 316 H N 0.725 119.751 119.070 -0.073 0.000 2.390 316 H HA -0.182 4.374 4.556 0.000 0.000 0.298 316 H C 1.969 177.292 175.328 -0.008 0.000 1.106 316 H CA 1.606 57.615 56.048 -0.064 0.000 1.297 316 H CB 0.267 29.971 29.762 -0.097 0.000 1.375 316 H HN 0.354 nan 8.280 nan 0.000 0.509 317 A N 0.490 123.375 122.820 0.108 0.000 2.216 317 A HA -0.089 4.231 4.320 0.000 0.000 0.214 317 A C 1.883 179.453 177.584 -0.022 0.000 1.160 317 A CA 0.855 52.930 52.037 0.063 0.000 0.725 317 A CB -0.209 18.850 19.000 0.099 0.000 0.784 317 A HN 0.603 nan 8.150 nan 0.000 0.472 318 Q N -1.111 118.662 119.800 -0.045 0.000 2.189 318 Q HA 0.308 4.648 4.340 0.000 0.000 0.221 318 Q C 0.760 176.711 176.000 -0.082 0.000 0.848 318 Q CA 0.071 55.848 55.803 -0.043 0.000 1.007 318 Q CB 0.326 29.056 28.738 -0.015 0.000 1.116 318 Q HN 0.696 nan 8.270 nan 0.000 0.481 319 G N 2.412 111.111 108.800 -0.170 0.000 2.341 319 G HA2 -0.272 3.688 3.960 0.000 0.000 0.292 319 G HA3 -0.272 3.688 3.960 0.000 0.000 0.292 319 G C -0.312 174.515 174.900 -0.122 0.000 1.021 319 G CA 0.515 45.499 45.100 -0.194 0.000 0.905 319 G HN 0.431 nan 8.290 nan 0.000 0.508 320 D N 0.397 120.735 120.400 -0.103 0.000 2.382 320 D HA 0.191 4.831 4.640 0.000 0.000 0.259 320 D C 0.218 176.501 176.300 -0.027 0.000 1.224 320 D CA -1.276 52.700 54.000 -0.041 0.000 0.894 320 D CB 1.135 41.925 40.800 -0.016 0.000 1.127 320 D HN 0.268 nan 8.370 nan 0.000 0.487 321 P HA 0.026 nan 4.420 nan 0.000 0.231 321 P C 0.652 177.969 177.300 0.028 0.000 1.168 321 P CA 0.221 63.326 63.100 0.007 0.000 0.779 321 P CB 0.406 32.107 31.700 0.003 0.000 0.844 322 A N -0.166 122.673 122.820 0.032 0.000 2.178 322 A HA 0.183 4.503 4.320 0.000 0.000 0.211 322 A C 1.340 178.965 177.584 0.067 0.000 1.157 322 A CA -0.164 51.900 52.037 0.044 0.000 0.780 322 A CB -0.789 18.236 19.000 0.041 0.000 0.828 322 A HN 0.133 nan 8.150 nan 0.000 0.476 323 L N 0.536 121.806 121.223 0.078 0.000 2.499 323 L HA 0.076 4.416 4.340 0.000 0.000 0.281 323 L C 1.003 177.977 176.870 0.173 0.000 1.234 323 L CA -0.163 54.755 54.840 0.130 0.000 0.839 323 L CB 0.515 42.604 42.059 0.050 0.000 1.104 323 L HN 0.243 nan 8.230 nan 0.000 0.500 324 S N 1.757 117.599 115.700 0.237 0.000 2.565 324 S HA 0.244 4.714 4.470 0.000 0.000 0.274 324 S C 0.798 175.450 174.600 0.087 0.000 1.309 324 S CA -0.791 57.467 58.200 0.097 0.000 1.043 324 S CB 0.766 63.949 63.200 -0.028 0.000 0.939 324 S HN 0.526 nan 8.310 nan 0.000 0.504 325 M N 3.724 123.293 119.600 -0.051 0.000 2.568 325 M HA 0.128 4.608 4.480 0.000 0.000 0.226 325 M C 1.042 177.146 176.300 -0.326 0.000 1.148 325 M CA 0.260 55.535 55.300 -0.041 0.000 1.007 325 M CB -1.039 31.554 32.600 -0.012 0.000 1.651 325 M HN 0.832 nan 8.290 nan 0.000 0.488 326 S N -2.909 112.205 115.700 -0.976 0.000 2.364 326 S HA 0.169 4.639 4.470 0.000 0.000 0.274 326 S C 0.385 173.359 174.600 -2.711 0.000 1.016 326 S CA -0.485 56.747 58.200 -1.612 0.000 1.332 326 S CB 0.914 63.539 63.200 -0.958 0.000 1.056 326 S HN 0.412 nan 8.310 nan 0.000 0.525 327 H N -0.451 117.567 119.070 -1.754 0.000 2.797 327 H HA 0.496 5.052 4.556 0.000 0.000 0.372 327 H C -1.081 173.863 175.328 -0.640 0.000 1.168 327 H CA -0.826 54.489 56.048 -1.221 0.000 1.163 327 H CB 0.788 30.127 29.762 -0.704 0.000 1.778 327 H HN 0.332 nan 8.280 nan 0.000 0.551 328 W N 0.895 122.202 121.300 0.012 0.000 2.183 328 W HA 0.258 4.918 4.660 0.000 0.000 0.348 328 W C 0.927 177.498 176.519 0.088 0.000 1.257 328 W CA -0.744 56.706 57.345 0.174 0.000 1.324 328 W CB 0.619 30.227 29.460 0.246 0.000 1.144 328 W HN 0.308 nan 8.180 nan 0.000 0.622 329 M N 3.567 123.499 119.600 0.552 0.000 3.742 329 M HA 0.192 4.672 4.480 0.000 0.000 0.197 329 M C -1.204 175.368 176.300 0.454 0.000 1.417 329 M CA 0.310 55.837 55.300 0.378 0.000 1.653 329 M CB -1.147 31.652 32.600 0.332 0.000 1.079 329 M HN 0.312 nan 8.290 nan 0.000 0.558 330 F N -3.639 116.442 119.950 0.217 0.000 2.713 330 F HA 0.359 4.886 4.527 0.000 0.000 0.311 330 F C -0.515 175.371 175.800 0.144 0.000 1.141 330 F CA -1.458 56.664 58.000 0.202 0.000 0.939 330 F CB 0.900 40.111 39.000 0.352 0.000 1.325 330 F HN 0.041 nan 8.300 nan 0.000 0.453 331 H N 2.063 121.201 119.070 0.114 0.000 3.198 331 H HA 0.179 4.735 4.556 0.000 0.000 0.255 331 H C 0.875 176.145 175.328 -0.098 0.000 1.729 331 H CA 0.157 56.134 56.048 -0.118 0.000 1.495 331 H CB 0.496 30.182 29.762 -0.126 0.000 1.807 331 H HN 0.748 nan 8.280 nan 0.000 0.554 332 Q N 1.916 121.522 119.800 -0.324 0.000 2.197 332 Q HA -0.353 3.987 4.340 0.000 0.000 0.211 332 Q C 2.067 178.155 176.000 0.146 0.000 0.993 332 Q CA 2.091 57.787 55.803 -0.179 0.000 0.883 332 Q CB 0.021 28.562 28.738 -0.329 0.000 0.916 332 Q HN 0.776 nan 8.270 nan 0.000 0.418 333 Q N 0.097 120.007 119.800 0.182 0.000 2.016 333 Q HA -0.178 4.162 4.340 0.000 0.000 0.200 333 Q C 2.141 178.270 176.000 0.216 0.000 0.978 333 Q CA 1.346 57.272 55.803 0.205 0.000 0.833 333 Q CB -0.211 28.649 28.738 0.203 0.000 0.895 333 Q HN 0.398 nan 8.270 nan 0.000 0.427 334 A N 0.910 123.826 122.820 0.160 0.000 1.948 334 A HA -0.214 4.106 4.320 0.000 0.000 0.220 334 A C 2.005 179.700 177.584 0.186 0.000 1.177 334 A CA 1.558 53.604 52.037 0.014 0.000 0.636 334 A CB -0.831 18.028 19.000 -0.235 0.000 0.815 334 A HN 0.517 nan 8.150 nan 0.000 0.449 335 L N -0.267 121.134 121.223 0.297 0.000 2.093 335 L HA -0.167 4.173 4.340 0.000 0.000 0.208 335 L C 2.418 179.484 176.870 0.325 0.000 1.085 335 L CA 2.256 57.324 54.840 0.380 0.000 0.755 335 L CB -0.653 41.744 42.059 0.563 0.000 0.904 335 L HN 0.515 nan 8.230 nan 0.000 0.435 336 Q N -0.767 119.185 119.800 0.254 0.000 2.172 336 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 336 Q C 1.979 178.060 176.000 0.135 0.000 0.964 336 Q CA 1.597 57.506 55.803 0.177 0.000 0.855 336 Q CB -0.072 28.747 28.738 0.135 0.000 0.918 336 Q HN 0.650 nan 8.270 nan 0.000 0.444 337 E N -0.016 120.262 120.200 0.130 0.000 2.072 337 E HA -0.190 4.160 4.350 0.000 0.000 0.190 337 E C 1.666 178.364 176.600 0.163 0.000 0.982 337 E CA 0.808 57.256 56.400 0.079 0.000 0.803 337 E CB -0.152 29.535 29.700 -0.022 0.000 0.755 337 E HN 0.306 nan 8.360 nan 0.000 0.453 338 Y N 1.924 122.307 120.300 0.138 0.000 2.097 338 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 338 Y C 1.938 177.925 175.900 0.145 0.000 1.152 338 Y CA 1.477 59.688 58.100 0.186 0.000 1.136 338 Y CB -0.317 38.246 38.460 0.171 0.000 0.975 338 Y HN -0.068 nan 8.280 nan 0.000 0.498 339 I N -0.354 120.227 120.570 0.018 0.000 2.076 339 I HA -0.375 3.795 4.170 0.000 0.000 0.237 339 I C 2.472 178.540 176.117 -0.082 0.000 1.059 339 I CA 1.777 63.030 61.300 -0.079 0.000 1.317 339 I CB -0.743 37.294 38.000 0.062 0.000 1.037 339 I HN 0.242 nan 8.210 nan 0.000 0.398 340 L N -0.188 121.038 121.223 0.004 0.000 1.989 340 L HA -0.267 4.073 4.340 0.000 0.000 0.211 340 L C 2.665 179.550 176.870 0.025 0.000 1.071 340 L CA 1.741 56.595 54.840 0.022 0.000 0.749 340 L CB -0.493 41.589 42.059 0.038 0.000 0.890 340 L HN 0.307 nan 8.230 nan 0.000 0.431 341 M N -1.877 117.754 119.600 0.053 0.000 2.288 341 M HA -0.113 4.367 4.480 0.000 0.000 0.266 341 M C 2.073 178.388 176.300 0.024 0.000 1.072 341 M CA 1.043 56.416 55.300 0.122 0.000 1.132 341 M CB -0.144 32.623 32.600 0.279 0.000 1.386 341 M HN 0.371 nan 8.290 nan 0.000 0.432 342 C N -1.508 117.718 119.300 -0.123 0.000 2.820 342 C HA 0.142 4.602 4.460 0.000 0.000 0.323 342 C C 1.491 176.284 174.990 -0.328 0.000 1.279 342 C CA -0.440 58.421 59.018 -0.261 0.000 1.790 342 C CB -0.050 27.449 27.740 -0.401 0.000 2.328 342 C HN 0.519 nan 8.230 nan 0.000 0.579 343 C N 1.790 120.872 119.300 -0.364 0.000 2.361 343 C HA 0.401 4.861 4.460 0.000 0.000 0.336 343 C C 0.122 175.018 174.990 -0.156 0.000 1.406 343 C CA -0.099 58.760 59.018 -0.265 0.000 1.763 343 C CB -2.274 25.300 27.740 -0.278 0.000 2.761 343 C HN 0.650 nan 8.230 nan 0.000 0.566 344 Q N 0.264 119.996 119.800 -0.114 0.000 2.263 344 Q HA 0.379 4.719 4.340 0.000 0.000 0.262 344 Q C -1.171 174.805 176.000 -0.039 0.000 0.984 344 Q CA -0.216 55.558 55.803 -0.049 0.000 0.813 344 Q CB 1.593 30.351 28.738 0.033 0.000 1.299 344 Q HN 0.500 nan 8.270 nan 0.000 0.428 345 C N 6.220 125.487 119.300 -0.054 0.000 2.415 345 C HA 0.399 4.859 4.460 0.000 0.000 0.369 345 C C -1.262 173.698 174.990 -0.050 0.000 1.279 345 C CA -1.654 57.314 59.018 -0.083 0.000 1.886 345 C CB 0.346 27.993 27.740 -0.155 0.000 2.468 345 C HN 0.820 nan 8.230 nan 0.000 0.553 346 P HA -0.178 nan 4.420 nan 0.000 0.217 346 P C 1.472 178.739 177.300 -0.055 0.000 1.162 346 P CA 2.881 65.949 63.100 -0.054 0.000 0.901 346 P CB 0.061 31.727 31.700 -0.057 0.000 0.793 347 A N -1.436 121.343 122.820 -0.069 0.000 2.024 347 A HA 0.270 4.590 4.320 0.000 0.000 0.220 347 A C 1.178 178.715 177.584 -0.079 0.000 1.164 347 A CA 1.615 53.615 52.037 -0.062 0.000 0.643 347 A CB -1.111 17.845 19.000 -0.073 0.000 0.806 347 A HN 0.407 nan 8.150 nan 0.000 0.451 348 G N -4.047 104.680 108.800 -0.121 0.000 2.334 348 G HA2 0.549 4.509 3.960 0.000 0.000 0.566 348 G HA3 0.549 4.509 3.960 0.000 0.000 0.566 348 G C 0.285 174.956 174.900 -0.381 0.000 1.413 348 G CA -0.030 45.026 45.100 -0.074 0.000 0.993 348 G HN 2.332 nan 8.290 nan 0.000 0.642 349 G N -0.890 107.808 108.800 -0.171 0.000 2.728 349 G HA2 0.321 4.281 3.960 0.000 0.000 0.686 349 G HA3 0.321 4.281 3.960 0.000 0.000 0.686 349 G C -0.199 174.494 174.900 -0.346 0.000 1.337 349 G CA -0.141 44.697 45.100 -0.436 0.000 0.861 349 G HN 1.494 nan 8.290 nan 0.000 0.597 350 L N 1.079 122.125 121.223 -0.295 0.000 2.544 350 L HA 0.943 5.283 4.340 0.000 0.000 0.256 350 L C 0.808 177.588 176.870 -0.149 0.000 1.097 350 L CA -0.435 54.274 54.840 -0.218 0.000 0.812 350 L CB 0.775 42.712 42.059 -0.203 0.000 1.440 350 L HN 1.369 nan 8.230 nan 0.000 0.496 351 L N -3.086 118.051 121.223 -0.142 0.000 2.892 351 L HA 0.515 4.855 4.340 0.000 0.000 0.269 351 L C 0.380 177.086 176.870 -0.275 0.000 1.058 351 L CA -0.580 54.101 54.840 -0.264 0.000 0.923 351 L CB 0.101 41.998 42.059 -0.269 0.000 1.518 351 L HN 0.431 nan 8.230 nan 0.000 0.402 352 D N 0.596 120.639 120.400 -0.596 0.000 2.212 352 D HA -0.151 4.489 4.640 0.000 0.000 0.197 352 D C 0.100 176.400 176.300 0.000 0.000 1.004 352 D CA 2.726 56.588 54.000 -0.229 0.000 0.864 352 D CB 0.343 40.987 40.800 -0.259 0.000 1.027 352 D HN 0.771 nan 8.370 nan 0.000 0.455 353 K N -1.054 119.325 120.400 -0.035 0.000 2.466 353 K HA 0.501 4.821 4.320 0.000 0.000 0.277 353 K C -2.802 173.764 176.600 -0.056 0.000 1.039 353 K CA -1.530 54.776 56.287 0.032 0.000 0.904 353 K CB 1.987 34.565 32.500 0.130 0.000 1.506 353 K HN -0.097 nan 8.250 nan 0.000 0.441 354 P HA 0.016 nan 4.420 nan 0.000 0.268 354 P C 0.421 177.679 177.300 -0.070 0.000 1.204 354 P CA 1.346 64.397 63.100 -0.082 0.000 0.768 354 P CB 0.930 32.578 31.700 -0.087 0.000 0.842 355 G N 2.070 110.821 108.800 -0.082 0.000 2.279 355 G HA2 -0.167 3.793 3.960 0.000 0.000 0.223 355 G HA3 -0.167 3.793 3.960 0.000 0.000 0.223 355 G C 0.220 175.073 174.900 -0.078 0.000 1.015 355 G CA -0.243 44.814 45.100 -0.072 0.000 0.621 355 G HN 0.559 nan 8.290 nan 0.000 0.506 356 K N 1.411 121.754 120.400 -0.094 0.000 2.107 356 K HA 0.674 4.994 4.320 0.000 0.000 0.251 356 K C 0.603 177.121 176.600 -0.137 0.000 1.012 356 K CA -0.144 56.073 56.287 -0.116 0.000 0.920 356 K CB 0.974 33.386 32.500 -0.148 0.000 1.033 356 K HN 0.254 nan 8.250 nan 0.000 0.478 357 S N 0.666 116.282 115.700 -0.140 0.000 2.669 357 S HA 0.294 4.764 4.470 0.000 0.000 0.270 357 S C 0.291 174.788 174.600 -0.171 0.000 1.225 357 S CA -0.796 57.323 58.200 -0.134 0.000 0.991 357 S CB 0.801 63.940 63.200 -0.102 0.000 0.987 357 S HN 0.504 nan 8.310 nan 0.000 0.552 358 R N 0.433 120.842 120.500 -0.152 0.000 2.500 358 R HA 0.655 4.995 4.340 0.000 0.000 0.275 358 R C -1.406 174.849 176.300 -0.076 0.000 1.051 358 R CA -0.659 55.343 56.100 -0.164 0.000 1.088 358 R CB 0.211 30.349 30.300 -0.271 0.000 1.063 358 R HN 0.741 nan 8.270 nan 0.000 0.511 359 D N 0.075 120.460 120.400 -0.025 0.000 2.648 359 D HA 0.111 4.751 4.640 0.000 0.000 0.244 359 D C -0.355 175.928 176.300 -0.028 0.000 1.244 359 D CA -0.839 53.154 54.000 -0.011 0.000 0.772 359 D CB 0.203 41.054 40.800 0.085 0.000 1.379 359 D HN 0.402 nan 8.370 nan 0.000 0.428 360 F N -0.500 119.612 119.950 0.270 0.000 2.269 360 F HA -0.098 4.429 4.527 0.000 0.000 0.301 360 F C 1.899 177.594 175.800 -0.176 0.000 1.082 360 F CA 0.659 58.728 58.000 0.115 0.000 1.360 360 F CB -0.380 38.747 39.000 0.212 0.000 1.041 360 F HN 0.455 nan 8.300 nan 0.000 0.512 361 Y N 0.842 120.864 120.300 -0.463 0.000 2.089 361 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 361 Y C 2.515 178.181 175.900 -0.389 0.000 1.139 361 Y CA 2.016 59.541 58.100 -0.958 0.000 1.123 361 Y CB -1.003 36.883 38.460 -0.956 0.000 0.980 361 Y HN 0.031 nan 8.280 nan 0.000 0.493 362 H N -1.185 117.717 119.070 -0.280 0.000 2.423 362 H HA -0.081 4.475 4.556 0.000 0.000 0.297 362 H C 2.177 177.363 175.328 -0.237 0.000 1.075 362 H CA 1.877 57.759 56.048 -0.278 0.000 1.342 362 H CB -0.533 29.152 29.762 -0.127 0.000 1.395 362 H HN 0.309 nan 8.280 nan 0.000 0.530 363 T N -0.538 113.978 114.554 -0.063 0.000 2.746 363 T HA -0.231 4.120 4.350 0.000 0.000 0.267 363 T C 2.342 176.933 174.700 -0.181 0.000 1.039 363 T CA 1.353 63.398 62.100 -0.092 0.000 1.142 363 T CB -0.735 68.172 68.868 0.066 0.000 0.866 363 T HN 0.572 nan 8.240 nan 0.000 0.444 364 C N 0.534 119.686 119.300 -0.246 0.000 2.425 364 C HA -0.067 4.393 4.460 0.000 0.000 0.277 364 C C 2.261 176.850 174.990 -0.668 0.000 1.280 364 C CA 0.406 59.172 59.018 -0.420 0.000 1.744 364 C CB -1.371 26.097 27.740 -0.453 0.000 1.989 364 C HN 0.636 nan 8.230 nan 0.000 0.491 365 Y N -0.722 119.302 120.300 -0.461 0.000 2.476 365 Y HA 0.106 4.656 4.550 0.000 0.000 0.283 365 Y C 2.718 178.441 175.900 -0.294 0.000 1.109 365 Y CA 0.970 58.773 58.100 -0.494 0.000 1.246 365 Y CB -0.607 37.391 38.460 -0.769 0.000 1.068 365 Y HN 0.333 nan 8.280 nan 0.000 0.552 366 C N -0.015 119.211 119.300 -0.123 0.000 2.435 366 C HA -0.089 4.371 4.460 0.000 0.000 0.279 366 C C 2.593 177.545 174.990 -0.062 0.000 1.321 366 C CA 0.737 59.725 59.018 -0.050 0.000 1.752 366 C CB -1.209 26.501 27.740 -0.050 0.000 1.959 366 C HN 0.513 nan 8.230 nan 0.000 0.500 367 L N 0.450 121.593 121.223 -0.133 0.000 2.023 367 L HA -0.097 4.243 4.340 0.000 0.000 0.205 367 L C 2.694 179.505 176.870 -0.099 0.000 1.073 367 L CA 1.406 56.172 54.840 -0.123 0.000 0.745 367 L CB -0.976 40.976 42.059 -0.177 0.000 0.900 367 L HN 0.224 nan 8.230 nan 0.000 0.435 368 S N 0.425 116.025 115.700 -0.165 0.000 2.365 368 S HA -0.196 4.274 4.470 0.000 0.000 0.225 368 S C 2.010 176.669 174.600 0.099 0.000 1.039 368 S CA 1.450 59.595 58.200 -0.093 0.000 1.033 368 S CB -0.854 62.115 63.200 -0.385 0.000 0.887 368 S HN 0.626 nan 8.310 nan 0.000 0.447 369 G N 1.903 110.764 108.800 0.103 0.000 2.459 369 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 369 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 369 G C 1.375 176.358 174.900 0.138 0.000 1.183 369 G CA 1.075 46.262 45.100 0.144 0.000 0.776 369 G HN 0.413 nan 8.290 nan 0.000 0.552 370 L N 1.221 122.500 121.223 0.094 0.000 2.021 370 L HA -0.158 4.182 4.340 0.000 0.000 0.215 370 L C 2.899 179.802 176.870 0.056 0.000 1.074 370 L CA 2.779 57.672 54.840 0.087 0.000 0.760 370 L CB -1.031 41.050 42.059 0.037 0.000 0.889 370 L HN 0.263 nan 8.230 nan 0.000 0.433 371 S N -0.735 114.968 115.700 0.006 0.000 2.359 371 S HA -0.220 4.250 4.470 0.000 0.000 0.223 371 S C 2.057 176.661 174.600 0.006 0.000 1.039 371 S CA 1.887 60.030 58.200 -0.095 0.000 1.042 371 S CB -0.506 62.688 63.200 -0.011 0.000 0.915 371 S HN 0.507 nan 8.310 nan 0.000 0.439 372 I N 1.585 122.260 120.570 0.176 0.000 2.208 372 I HA -0.206 3.964 4.170 0.000 0.000 0.245 372 I C 2.705 179.112 176.117 0.485 0.000 1.097 372 I CA 1.315 62.789 61.300 0.290 0.000 1.363 372 I CB -0.544 37.551 38.000 0.159 0.000 1.051 372 I HN 0.401 nan 8.210 nan 0.000 0.413 373 A N 0.570 123.655 122.820 0.442 0.000 2.119 373 A HA -0.182 4.138 4.320 0.000 0.000 0.217 373 A C 2.141 179.909 177.584 0.306 0.000 1.153 373 A CA 1.313 53.661 52.037 0.517 0.000 0.692 373 A CB -0.481 18.825 19.000 0.510 0.000 0.799 373 A HN 0.702 nan 8.150 nan 0.000 0.458 374 Q N -1.740 118.177 119.800 0.195 0.000 2.281 374 Q HA 0.125 4.465 4.340 0.000 0.000 0.215 374 Q C -0.609 175.570 176.000 0.297 0.000 0.867 374 Q CA -0.068 55.811 55.803 0.128 0.000 0.940 374 Q CB 0.175 28.904 28.738 -0.014 0.000 1.111 374 Q HN 0.562 nan 8.270 nan 0.000 0.513 375 H N 0.297 119.555 119.070 0.312 0.000 2.589 375 H HA 0.418 4.974 4.556 0.000 0.000 0.335 375 H C -1.967 173.587 175.328 0.376 0.000 1.019 375 H CA -1.512 54.709 56.048 0.289 0.000 1.213 375 H CB 0.965 30.883 29.762 0.260 0.000 1.472 375 H HN 0.144 nan 8.280 nan 0.000 0.508 376 F N 1.820 121.787 119.950 0.027 0.000 2.508 376 F HA 0.686 5.213 4.527 0.000 0.000 0.325 376 F C 0.072 175.699 175.800 -0.287 0.000 1.090 376 F CA -0.303 57.381 58.000 -0.526 0.000 0.945 376 F CB 1.703 40.161 39.000 -0.903 0.000 1.156 376 F HN 0.581 nan 8.300 nan 0.000 0.463 377 G N 1.092 109.127 108.800 -1.275 0.000 2.733 377 G HA2 0.517 4.477 3.960 0.000 0.000 0.288 377 G HA3 0.517 4.477 3.960 0.000 0.000 0.288 377 G C -1.275 173.038 174.900 -0.978 0.000 1.373 377 G CA -0.774 43.911 45.100 -0.690 0.000 0.895 377 G HN 1.021 nan 8.290 nan 0.000 0.479 378 S N -0.661 114.803 115.700 -0.394 0.000 4.202 378 S HA 0.470 4.940 4.470 0.000 0.000 0.082 378 S C 0.698 175.230 174.600 -0.114 0.000 0.858 378 S CA 0.663 58.732 58.200 -0.219 0.000 0.836 378 S CB -1.001 62.137 63.200 -0.104 0.000 0.964 378 S HN 2.869 nan 8.310 nan 0.000 0.737 379 G N 2.989 111.730 108.800 -0.098 0.000 2.543 379 G HA2 -0.113 3.847 3.960 0.000 0.000 0.286 379 G HA3 -0.113 3.847 3.960 0.000 0.000 0.286 379 G C 1.154 176.044 174.900 -0.018 0.000 1.153 379 G CA 0.786 45.862 45.100 -0.039 0.000 0.968 379 G HN 1.878 nan 8.290 nan 0.000 0.544 380 A N -0.388 122.437 122.820 0.009 0.000 2.067 380 A HA 0.400 4.720 4.320 0.000 0.000 0.219 380 A C 1.460 179.052 177.584 0.012 0.000 1.158 380 A CA 2.161 54.205 52.037 0.012 0.000 0.661 380 A CB -0.313 18.700 19.000 0.023 0.000 0.801 380 A HN 0.802 nan 8.150 nan 0.000 0.452 381 M N 0.801 120.416 119.600 0.027 0.000 2.217 381 M HA 0.355 4.835 4.480 0.000 0.000 0.352 381 M C -0.825 175.501 176.300 0.043 0.000 1.376 381 M CA 0.567 55.907 55.300 0.066 0.000 1.107 381 M CB 0.669 33.380 32.600 0.184 0.000 1.723 381 M HN 0.010 nan 8.290 nan 0.000 0.461 382 L N 3.952 125.215 121.223 0.068 0.000 2.491 382 L HA 0.374 4.714 4.340 0.000 0.000 0.267 382 L C -1.154 175.778 176.870 0.103 0.000 0.971 382 L CA -0.154 54.721 54.840 0.058 0.000 0.857 382 L CB 1.256 43.312 42.059 -0.004 0.000 1.226 382 L HN 0.831 nan 8.230 nan 0.000 0.408 383 H N 2.193 121.278 119.070 0.026 0.000 3.172 383 H HA 0.427 4.983 4.556 0.000 0.000 0.322 383 H C -1.269 174.055 175.328 -0.006 0.000 1.003 383 H CA -0.539 55.470 56.048 -0.065 0.000 1.466 383 H CB 1.432 31.033 29.762 -0.269 0.000 1.673 383 H HN 0.502 nan 8.280 nan 0.000 0.512 384 D N 3.707 124.300 120.400 0.322 0.000 2.229 384 D HA 0.298 4.938 4.640 0.000 0.000 0.249 384 D C -0.481 176.019 176.300 0.334 0.000 1.027 384 D CA -0.420 53.773 54.000 0.323 0.000 0.923 384 D CB 2.470 43.430 40.800 0.265 0.000 1.174 384 D HN 0.204 nan 8.370 nan 0.000 0.443 385 V N 1.766 121.826 119.914 0.244 0.000 2.419 385 V HA 0.234 4.354 4.120 0.000 0.000 0.287 385 V C -0.391 175.779 176.094 0.126 0.000 1.017 385 V CA -0.779 61.623 62.300 0.170 0.000 0.844 385 V CB 1.713 33.596 31.823 0.100 0.000 1.011 385 V HN 0.266 nan 8.190 nan 0.000 0.429 386 V N 5.639 125.617 119.914 0.107 0.000 2.347 386 V HA 0.483 4.603 4.120 0.000 0.000 0.280 386 V C 0.200 176.327 176.094 0.055 0.000 1.021 386 V CA -0.510 61.839 62.300 0.081 0.000 0.847 386 V CB 1.627 33.500 31.823 0.083 0.000 0.990 386 V HN 0.694 nan 8.190 nan 0.000 0.444 387 M N 3.580 123.208 119.600 0.047 0.000 2.249 387 M HA 0.572 5.052 4.480 0.000 0.000 0.351 387 M C 0.916 177.225 176.300 0.015 0.000 1.180 387 M CA 0.650 55.966 55.300 0.028 0.000 1.127 387 M CB 0.597 33.215 32.600 0.030 0.000 1.546 387 M HN 0.996 nan 8.290 nan 0.000 0.461 388 G N 1.668 110.467 108.800 -0.003 0.000 2.593 388 G HA2 -0.185 3.775 3.960 0.000 0.000 0.237 388 G HA3 -0.185 3.775 3.960 0.000 0.000 0.237 388 G C -0.462 174.438 174.900 0.001 0.000 1.312 388 G CA -0.382 44.712 45.100 -0.010 0.000 0.896 388 G HN 0.765 nan 8.290 nan 0.000 0.574 389 V N 3.980 123.895 119.914 0.002 0.000 2.644 389 V HA 0.306 4.426 4.120 0.000 0.000 0.305 389 V C 0.484 176.587 176.094 0.014 0.000 1.053 389 V CA 0.308 62.611 62.300 0.006 0.000 1.186 389 V CB 1.256 33.082 31.823 0.004 0.000 0.895 389 V HN 0.777 nan 8.190 nan 0.000 0.490 390 P HA -0.145 nan 4.420 nan 0.000 0.226 390 P C 0.718 178.034 177.300 0.027 0.000 1.146 390 P CA 1.082 64.197 63.100 0.025 0.000 0.773 390 P CB 0.369 32.080 31.700 0.019 0.000 0.772 391 E N 0.001 120.212 120.200 0.018 0.000 2.516 391 E HA -0.018 4.332 4.350 0.000 0.000 0.199 391 E C 1.077 177.691 176.600 0.022 0.000 1.069 391 E CA 0.351 56.760 56.400 0.016 0.000 0.876 391 E CB -1.161 28.541 29.700 0.003 0.000 0.843 391 E HN 0.516 nan 8.360 nan 0.000 0.530 392 N N -0.044 118.674 118.700 0.030 0.000 2.434 392 N HA 0.005 4.745 4.740 0.000 0.000 0.196 392 N C -0.312 175.224 175.510 0.043 0.000 1.183 392 N CA -0.214 52.857 53.050 0.035 0.000 0.849 392 N CB 0.751 39.259 38.487 0.034 0.000 0.992 392 N HN -0.028 nan 8.380 nan 0.000 0.460 393 V N 2.161 122.110 119.914 0.058 0.000 2.461 393 V HA 0.291 4.411 4.120 0.000 0.000 0.275 393 V C -0.302 175.844 176.094 0.088 0.000 1.047 393 V CA -0.381 61.974 62.300 0.091 0.000 0.955 393 V CB 0.558 32.465 31.823 0.140 0.000 0.988 393 V HN 0.089 nan 8.190 nan 0.000 0.471 394 L N 5.772 127.039 121.223 0.072 0.000 2.334 394 L HA 0.561 4.901 4.340 0.000 0.000 0.270 394 L C 0.128 177.116 176.870 0.196 0.000 1.018 394 L CA -0.999 53.883 54.840 0.071 0.000 0.811 394 L CB 1.511 43.567 42.059 -0.004 0.000 1.271 394 L HN 0.506 nan 8.230 nan 0.000 0.443 395 Q N 2.195 122.078 119.800 0.138 0.000 2.432 395 Q HA 0.158 4.498 4.340 0.000 0.000 0.264 395 Q C -2.192 173.964 176.000 0.261 0.000 1.035 395 Q CA -1.266 54.641 55.803 0.174 0.000 0.908 395 Q CB 0.123 28.914 28.738 0.089 0.000 1.280 395 Q HN 0.300 nan 8.270 nan 0.000 0.455 396 P HA 0.076 nan 4.420 nan 0.000 0.277 396 P C -0.604 176.860 177.300 0.274 0.000 1.240 396 P CA -0.179 63.162 63.100 0.402 0.000 0.798 396 P CB 1.104 32.964 31.700 0.267 0.000 0.979 397 T N 0.504 115.240 114.554 0.302 0.000 2.863 397 T HA 0.217 4.567 4.350 0.000 0.000 0.285 397 T C -0.667 174.260 174.700 0.377 0.000 1.009 397 T CA -0.460 61.835 62.100 0.324 0.000 0.989 397 T CB 0.212 69.273 68.868 0.323 0.000 1.004 397 T HN 0.399 nan 8.240 nan 0.000 0.455 398 H N 6.560 125.801 119.070 0.284 0.000 2.878 398 H HA 0.271 4.827 4.556 0.000 0.000 0.290 398 H C -1.642 173.910 175.328 0.373 0.000 1.065 398 H CA -1.918 54.309 56.048 0.298 0.000 1.477 398 H CB 1.527 31.475 29.762 0.310 0.000 1.484 398 H HN 0.399 nan 8.280 nan 0.000 0.504 399 P HA -0.099 nan 4.420 nan 0.000 0.242 399 P C 0.446 178.039 177.300 0.488 0.000 1.198 399 P CA 0.508 63.897 63.100 0.482 0.000 0.756 399 P CB 0.453 32.274 31.700 0.202 0.000 0.911 400 V N -2.116 118.018 119.914 0.367 0.000 2.911 400 V HA 0.020 4.140 4.120 0.000 0.000 0.237 400 V C 1.880 178.096 176.094 0.203 0.000 1.156 400 V CA 0.972 63.329 62.300 0.095 0.000 1.180 400 V CB -0.842 30.832 31.823 -0.248 0.000 0.932 400 V HN -0.074 nan 8.190 nan 0.000 0.483 401 Y N 0.260 120.639 120.300 0.131 0.000 2.497 401 Y HA 0.280 4.830 4.550 0.000 0.000 0.265 401 Y C 1.398 177.476 175.900 0.296 0.000 1.111 401 Y CA 0.188 58.425 58.100 0.229 0.000 1.288 401 Y CB -0.095 38.348 38.460 -0.028 0.000 1.082 401 Y HN 0.440 nan 8.280 nan 0.000 0.536 402 N N 0.929 119.914 118.700 0.475 0.000 2.740 402 N HA -0.204 4.536 4.740 0.000 0.000 0.248 402 N C -0.639 174.892 175.510 0.035 0.000 1.062 402 N CA 0.982 54.191 53.050 0.266 0.000 0.704 402 N CB -1.453 37.014 38.487 -0.032 0.000 0.968 402 N HN 0.628 nan 8.380 nan 0.000 0.547 403 I N -4.660 116.030 120.570 0.199 0.000 3.457 403 I HA 0.790 4.960 4.170 0.000 0.000 0.307 403 I C 1.056 177.346 176.117 0.290 0.000 1.138 403 I CA -1.035 60.369 61.300 0.173 0.000 0.974 403 I CB 1.057 39.128 38.000 0.118 0.000 1.324 403 I HN 0.000 nan 8.210 nan 0.000 0.485 404 G N 1.032 109.977 108.800 0.243 0.000 2.365 404 G HA2 0.331 4.291 3.960 0.000 0.000 0.249 404 G HA3 0.331 4.291 3.960 0.000 0.000 0.249 404 G C -2.092 172.930 174.900 0.202 0.000 1.288 404 G CA -0.806 44.419 45.100 0.209 0.000 0.887 404 G HN 0.530 nan 8.290 nan 0.000 0.524 405 P HA -0.183 nan 4.420 nan 0.000 0.216 405 P C 1.729 179.095 177.300 0.110 0.000 1.157 405 P CA 1.743 64.922 63.100 0.132 0.000 0.880 405 P CB 0.199 31.934 31.700 0.059 0.000 0.791 406 D N -1.042 119.414 120.400 0.093 0.000 2.144 406 D HA -0.184 4.456 4.640 0.000 0.000 0.199 406 D C 1.421 177.775 176.300 0.090 0.000 0.984 406 D CA 1.148 55.194 54.000 0.078 0.000 0.834 406 D CB -0.468 40.372 40.800 0.065 0.000 0.955 406 D HN 0.120 nan 8.370 nan 0.000 0.465 407 K N 1.006 121.467 120.400 0.102 0.000 2.025 407 K HA -0.039 4.281 4.320 0.000 0.000 0.207 407 K C 2.586 179.238 176.600 0.087 0.000 1.049 407 K CA 0.448 56.797 56.287 0.103 0.000 0.933 407 K CB -0.794 31.766 32.500 0.101 0.000 0.714 407 K HN 0.182 nan 8.250 nan 0.000 0.438 408 V N 2.307 122.263 119.914 0.070 0.000 2.233 408 V HA -0.261 3.859 4.120 0.000 0.000 0.247 408 V C 2.470 178.571 176.094 0.012 0.000 1.050 408 V CA 1.778 64.069 62.300 -0.016 0.000 1.010 408 V CB -0.552 31.328 31.823 0.096 0.000 0.637 408 V HN 0.179 nan 8.190 nan 0.000 0.444 409 I N -0.212 120.396 120.570 0.062 0.000 2.118 409 I HA -0.386 3.784 4.170 0.000 0.000 0.241 409 I C 2.733 178.884 176.117 0.057 0.000 1.070 409 I CA 2.360 63.694 61.300 0.057 0.000 1.327 409 I CB -0.527 37.506 38.000 0.056 0.000 1.034 409 I HN 0.438 nan 8.210 nan 0.000 0.405 410 Q N 0.967 120.814 119.800 0.078 0.000 2.061 410 Q HA -0.242 4.098 4.340 0.000 0.000 0.204 410 Q C 2.327 178.376 176.000 0.082 0.000 0.984 410 Q CA 2.124 57.987 55.803 0.100 0.000 0.846 410 Q CB -0.113 28.711 28.738 0.143 0.000 0.902 410 Q HN 0.551 nan 8.270 nan 0.000 0.421 411 A N 0.492 123.375 122.820 0.105 0.000 1.858 411 A HA -0.215 4.105 4.320 0.000 0.000 0.216 411 A C 2.325 179.985 177.584 0.127 0.000 1.190 411 A CA 2.300 54.376 52.037 0.066 0.000 0.617 411 A CB -1.417 17.706 19.000 0.205 0.000 0.827 411 A HN 0.712 nan 8.150 nan 0.000 0.443 412 T N -1.115 113.486 114.554 0.078 0.000 2.595 412 T HA -0.265 4.085 4.350 0.000 0.000 0.264 412 T C 2.011 176.760 174.700 0.081 0.000 1.058 412 T CA 3.056 65.204 62.100 0.080 0.000 1.166 412 T CB -1.837 67.047 68.868 0.026 0.000 0.863 412 T HN 0.711 nan 8.240 nan 0.000 0.415 413 T N 0.050 114.628 114.554 0.041 0.000 2.737 413 T HA -0.318 4.032 4.350 0.000 0.000 0.269 413 T C 1.966 176.646 174.700 -0.033 0.000 1.040 413 T CA 1.799 63.906 62.100 0.011 0.000 1.142 413 T CB -1.106 67.765 68.868 0.005 0.000 0.861 413 T HN 0.612 nan 8.240 nan 0.000 0.456 414 H N 0.934 119.885 119.070 -0.199 0.000 2.321 414 H HA -0.009 4.547 4.556 0.000 0.000 0.300 414 H C 1.815 176.878 175.328 -0.442 0.000 1.087 414 H CA 1.605 57.415 56.048 -0.396 0.000 1.319 414 H CB -0.616 28.701 29.762 -0.741 0.000 1.379 414 H HN 0.541 nan 8.280 nan 0.000 0.501 415 F N 0.065 120.007 119.950 -0.013 0.000 2.502 415 F HA -0.078 4.449 4.527 0.000 0.000 0.298 415 F C 2.166 177.945 175.800 -0.035 0.000 1.111 415 F CA 0.072 58.062 58.000 -0.016 0.000 1.445 415 F CB -0.050 38.914 39.000 -0.059 0.000 1.081 415 F HN 0.090 nan 8.300 nan 0.000 0.558 416 L N -0.355 120.924 121.223 0.093 0.000 2.552 416 L HA -0.083 4.257 4.340 0.000 0.000 0.227 416 L C 1.987 178.850 176.870 -0.011 0.000 1.146 416 L CA 1.164 56.030 54.840 0.043 0.000 0.858 416 L CB -1.161 40.917 42.059 0.032 0.000 0.969 416 L HN 0.193 nan 8.230 nan 0.000 0.451 417 Q N -0.475 119.282 119.800 -0.071 0.000 2.230 417 Q HA -0.090 4.250 4.340 0.000 0.000 0.202 417 Q C 0.290 176.251 176.000 -0.065 0.000 0.963 417 Q CA 0.832 56.571 55.803 -0.108 0.000 0.866 417 Q CB 0.097 28.702 28.738 -0.221 0.000 0.931 417 Q HN 0.294 nan 8.270 nan 0.000 0.452 418 K N 1.063 121.447 120.400 -0.026 0.000 2.095 418 K HA 0.282 4.602 4.320 0.000 0.000 0.252 418 K C -2.400 174.212 176.600 0.020 0.000 0.977 418 K CA -2.190 54.103 56.287 0.010 0.000 0.900 418 K CB 0.573 33.112 32.500 0.065 0.000 1.060 418 K HN -0.111 nan 8.250 nan 0.000 0.449 419 P HA 0.195 nan 4.420 nan 0.000 0.296 419 P C -0.644 176.644 177.300 -0.021 0.000 1.301 419 P CA -0.640 62.454 63.100 -0.010 0.000 0.862 419 P CB 1.211 32.897 31.700 -0.023 0.000 1.046 420 V N 4.825 124.719 119.914 -0.034 0.000 2.694 420 V HA -0.033 4.087 4.120 0.000 0.000 0.306 420 V C -1.666 174.338 176.094 -0.150 0.000 1.054 420 V CA -0.591 61.671 62.300 -0.064 0.000 1.161 420 V CB -0.929 30.860 31.823 -0.057 0.000 0.916 420 V HN 0.562 nan 8.190 nan 0.000 0.490 421 P HA -0.034 nan 4.420 nan 0.000 0.212 421 P C 0.626 177.529 177.300 -0.661 0.000 1.069 421 P CA 0.769 63.705 63.100 -0.273 0.000 1.331 421 P CB -0.196 31.408 31.700 -0.160 0.000 1.513 422 G N 2.002 110.530 108.800 -0.453 0.000 2.614 422 G HA2 0.312 4.272 3.960 0.000 0.000 0.239 422 G HA3 0.312 4.272 3.960 0.000 0.000 0.239 422 G C -0.510 174.049 174.900 -0.568 0.000 1.240 422 G CA -0.199 44.612 45.100 -0.482 0.000 0.842 422 G HN 0.201 nan 8.290 nan 0.000 0.584 423 F N 0.000 119.967 119.950 0.029 0.000 2.286 423 F HA 0.000 4.527 4.527 0.000 0.000 0.279 423 F CA 0.000 58.011 58.000 0.018 0.000 1.383 423 F CB 0.000 39.008 39.000 0.014 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574