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 2a6v_1_B DATA FIRST_RESID 9 DATA SEQUENCE KWNKGYSLPN LLEVTDQQKE LSQWTLGDKV KLEEGRFVLT PGKNTKGSLW DATA SEQUENCE LKPEYSIKDA MTIEWTFRSF GFRGSTKGGL AFWLKQGNEG DSTELFGGSS DATA SEQUENCE KKFNGLMILL RLDDKLGESV TAYLNDGTKD LDIESSPYFA ScLFQYQDSM DATA SEQUENCE VPSTLRLTYN PLDNHLLKLQ MDNRVcFQTR KVKFMGSSPF RIGTSAINDA DATA SEQUENCE SKESFEILKM KLYDGVI 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.702 176.600 0.170 0.000 0.988 9 K CA 0.000 56.422 56.287 0.225 0.000 0.838 9 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 10 W N 0.760 121.955 121.300 -0.175 0.000 2.415 10 W HA 0.549 5.207 4.660 -0.003 0.000 0.355 10 W C 0.106 176.510 176.519 -0.190 0.000 1.161 10 W CA -0.559 56.498 57.345 -0.481 0.000 1.315 10 W CB 0.280 29.218 29.460 -0.870 0.000 1.261 10 W HN 0.300 nan 8.180 nan 0.000 0.636 11 N N 2.293 121.036 118.700 0.072 0.000 2.482 11 N HA -0.001 4.737 4.740 -0.003 0.000 0.242 11 N C 0.953 176.610 175.510 0.245 0.000 1.100 11 N CA -0.087 53.046 53.050 0.138 0.000 0.946 11 N CB 0.846 39.467 38.487 0.223 0.000 1.227 11 N HN 0.724 nan 8.380 nan 0.000 0.508 12 K N 2.032 122.519 120.400 0.146 0.000 2.209 12 K HA -0.047 4.270 4.320 -0.003 0.000 0.204 12 K C 1.609 178.310 176.600 0.168 0.000 1.048 12 K CA 1.486 57.904 56.287 0.217 0.000 0.940 12 K CB -0.281 32.274 32.500 0.092 0.000 0.729 12 K HN 0.343 nan 8.250 nan 0.000 0.451 13 G N -0.396 108.464 108.800 0.100 0.000 2.509 13 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.218 13 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.218 13 G C 0.317 175.031 174.900 -0.311 0.000 1.124 13 G CA 0.437 45.480 45.100 -0.095 0.000 0.776 13 G HN 0.457 nan 8.290 nan 0.000 0.547 14 Y N 0.416 120.769 120.300 0.089 0.000 2.716 14 Y HA 0.447 4.995 4.550 -0.004 0.000 0.260 14 Y C 0.642 176.574 175.900 0.053 0.000 1.141 14 Y CA -0.584 57.530 58.100 0.024 0.000 1.168 14 Y CB 0.649 39.101 38.460 -0.012 0.000 1.189 14 Y HN 0.007 nan 8.280 nan 0.000 0.549 15 S N 0.036 115.898 115.700 0.270 0.000 2.671 15 S HA 0.591 5.059 4.470 -0.003 0.000 0.299 15 S C -0.674 174.195 174.600 0.447 0.000 1.116 15 S CA -0.793 57.560 58.200 0.257 0.000 0.912 15 S CB 1.706 64.980 63.200 0.123 0.000 1.130 15 S HN 0.091 nan 8.310 nan 0.000 0.501 16 L N 3.193 124.508 121.223 0.154 0.000 2.371 16 L HA 0.376 4.714 4.340 -0.003 0.000 0.272 16 L C -1.836 175.027 176.870 -0.011 0.000 1.124 16 L CA -1.708 53.075 54.840 -0.095 0.000 0.816 16 L CB 0.677 42.493 42.059 -0.404 0.000 1.129 16 L HN 0.420 nan 8.230 nan 0.000 0.448 17 P HA -0.017 nan 4.420 nan 0.000 0.274 17 P C -0.753 176.541 177.300 -0.010 0.000 1.256 17 P CA -0.580 62.554 63.100 0.058 0.000 0.795 17 P CB 0.413 32.154 31.700 0.069 0.000 1.038 18 N N 1.064 119.773 118.700 0.016 0.000 2.414 18 N HA -0.032 4.706 4.740 -0.003 0.000 0.268 18 N C 1.157 176.636 175.510 -0.052 0.000 1.286 18 N CA 0.246 53.283 53.050 -0.021 0.000 0.896 18 N CB 0.055 38.550 38.487 0.013 0.000 1.093 18 N HN 0.316 nan 8.380 nan 0.000 0.480 19 L N 3.479 124.646 121.223 -0.093 0.000 2.156 19 L HA -0.156 4.182 4.340 -0.003 0.000 0.208 19 L C 2.189 178.980 176.870 -0.131 0.000 1.095 19 L CA 0.454 55.205 54.840 -0.150 0.000 0.770 19 L CB -0.288 41.641 42.059 -0.218 0.000 0.914 19 L HN 0.501 nan 8.230 nan 0.000 0.439 20 L N 0.258 121.425 121.223 -0.094 0.000 2.079 20 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 20 L C 2.110 178.947 176.870 -0.055 0.000 1.081 20 L CA 1.843 56.639 54.840 -0.074 0.000 0.752 20 L CB -0.428 41.598 42.059 -0.055 0.000 0.896 20 L HN 0.218 nan 8.230 nan 0.000 0.433 21 E N -0.993 119.183 120.200 -0.041 0.000 2.478 21 E HA 0.054 4.402 4.350 -0.003 0.000 0.194 21 E C 0.328 176.915 176.600 -0.022 0.000 1.045 21 E CA -0.235 56.152 56.400 -0.022 0.000 0.868 21 E CB 0.227 29.925 29.700 -0.003 0.000 0.885 21 E HN 0.247 nan 8.360 nan 0.000 0.505 22 V N 2.115 122.005 119.914 -0.040 0.000 2.529 22 V HA -0.064 4.054 4.120 -0.003 0.000 0.292 22 V C 1.384 177.461 176.094 -0.028 0.000 1.028 22 V CA 1.224 63.504 62.300 -0.033 0.000 1.074 22 V CB 1.065 32.852 31.823 -0.060 0.000 0.958 22 V HN 0.351 nan 8.190 nan 0.000 0.481 23 T N -0.777 113.772 114.554 -0.009 0.000 2.955 23 T HA 0.149 4.497 4.350 -0.003 0.000 0.251 23 T C 0.278 174.981 174.700 0.005 0.000 1.002 23 T CA 0.085 62.182 62.100 -0.005 0.000 0.970 23 T CB 0.398 69.266 68.868 0.000 0.000 1.091 23 T HN 0.552 nan 8.240 nan 0.000 0.495 24 D N 0.817 121.225 120.400 0.014 0.000 2.421 24 D HA 0.306 4.944 4.640 -0.003 0.000 0.254 24 D C 0.849 177.172 176.300 0.038 0.000 1.238 24 D CA -0.364 53.651 54.000 0.025 0.000 0.919 24 D CB 1.746 42.562 40.800 0.027 0.000 1.152 24 D HN 0.145 nan 8.370 nan 0.000 0.552 25 Q N 1.495 121.321 119.800 0.043 0.000 2.084 25 Q HA -0.176 4.162 4.340 -0.003 0.000 0.202 25 Q C 1.478 177.535 176.000 0.094 0.000 0.978 25 Q CA 1.445 57.290 55.803 0.070 0.000 0.844 25 Q CB 0.341 29.126 28.738 0.079 0.000 0.898 25 Q HN 0.616 nan 8.270 nan 0.000 0.426 26 Q N 0.526 120.374 119.800 0.079 0.000 2.079 26 Q HA -0.170 4.168 4.340 -0.003 0.000 0.200 26 Q C 2.038 178.086 176.000 0.080 0.000 0.974 26 Q CA 1.136 56.989 55.803 0.083 0.000 0.840 26 Q CB -0.099 28.677 28.738 0.064 0.000 0.898 26 Q HN 0.205 nan 8.270 nan 0.000 0.430 27 K N 1.111 121.550 120.400 0.065 0.000 2.026 27 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 27 K C 1.515 178.160 176.600 0.075 0.000 1.048 27 K CA 1.516 57.839 56.287 0.060 0.000 0.929 27 K CB 0.157 32.684 32.500 0.045 0.000 0.713 27 K HN 0.156 nan 8.250 nan 0.000 0.439 28 E N -0.266 119.983 120.200 0.082 0.000 2.400 28 E HA 0.024 4.372 4.350 -0.003 0.000 0.195 28 E C 0.833 177.519 176.600 0.143 0.000 1.012 28 E CA 0.227 56.683 56.400 0.093 0.000 0.875 28 E CB 0.440 30.180 29.700 0.066 0.000 0.859 28 E HN 0.279 nan 8.360 nan 0.000 0.498 29 L N 1.061 122.387 121.223 0.171 0.000 3.017 29 L HA 0.136 4.474 4.340 -0.003 0.000 0.255 29 L C 1.812 178.853 176.870 0.285 0.000 1.247 29 L CA -0.121 54.881 54.840 0.270 0.000 1.038 29 L CB 0.377 42.596 42.059 0.268 0.000 1.380 29 L HN 0.049 nan 8.230 nan 0.000 0.548 30 S N -0.829 114.987 115.700 0.193 0.000 2.442 30 S HA -0.158 4.310 4.470 -0.003 0.000 0.236 30 S C 1.590 176.260 174.600 0.116 0.000 1.007 30 S CA 0.710 58.992 58.200 0.136 0.000 0.965 30 S CB -0.054 63.198 63.200 0.085 0.000 0.773 30 S HN 0.434 nan 8.310 nan 0.000 0.504 31 Q N -0.325 119.558 119.800 0.138 0.000 2.365 31 Q HA 0.239 4.577 4.340 -0.003 0.000 0.203 31 Q C -1.017 174.857 176.000 -0.210 0.000 0.929 31 Q CA 0.209 55.989 55.803 -0.040 0.000 0.948 31 Q CB -0.140 28.537 28.738 -0.102 0.000 1.043 31 Q HN 0.728 nan 8.270 nan 0.000 0.505 32 W N 0.063 121.411 121.300 0.079 0.000 2.785 32 W HA 0.311 4.969 4.660 -0.004 0.000 0.333 32 W C -0.298 176.276 176.519 0.092 0.000 1.062 32 W CA -0.549 56.854 57.345 0.097 0.000 1.233 32 W CB 1.545 31.061 29.460 0.094 0.000 1.413 32 W HN -0.373 nan 8.180 nan 0.000 0.489 33 T N 4.311 119.056 114.554 0.319 0.000 2.733 33 T HA 0.400 4.748 4.350 -0.003 0.000 0.294 33 T C -0.633 174.207 174.700 0.234 0.000 0.956 33 T CA -0.548 61.693 62.100 0.235 0.000 0.987 33 T CB 0.255 69.240 68.868 0.196 0.000 0.920 33 T HN -0.042 nan 8.240 nan 0.000 0.470 34 L N 3.943 125.258 121.223 0.154 0.000 2.261 34 L HA 0.534 4.872 4.340 -0.003 0.000 0.289 34 L C 0.925 177.847 176.870 0.086 0.000 1.059 34 L CA 0.052 54.938 54.840 0.076 0.000 0.816 34 L CB 0.680 42.782 42.059 0.073 0.000 1.191 34 L HN 0.754 nan 8.230 nan 0.000 0.431 35 G N 1.487 110.339 108.800 0.086 0.000 2.371 35 G HA2 0.509 4.467 3.960 -0.003 0.000 0.326 35 G HA3 0.509 4.467 3.960 -0.003 0.000 0.326 35 G C -0.202 174.733 174.900 0.057 0.000 1.127 35 G CA -0.163 44.990 45.100 0.089 0.000 0.885 35 G HN 0.707 nan 8.290 nan 0.000 0.477 36 D N 0.330 120.759 120.400 0.048 0.000 3.771 36 D HA -0.187 4.451 4.640 -0.003 0.000 0.145 36 D C 0.882 177.208 176.300 0.044 0.000 0.892 36 D CA 1.163 55.186 54.000 0.039 0.000 1.080 36 D CB -0.287 40.533 40.800 0.033 0.000 0.498 36 D HN 0.408 nan 8.370 nan 0.000 0.499 37 K N 0.841 121.268 120.400 0.045 0.000 2.417 37 K HA 0.243 4.561 4.320 -0.003 0.000 0.196 37 K C 0.312 176.956 176.600 0.074 0.000 1.023 37 K CA -0.059 56.261 56.287 0.054 0.000 1.122 37 K CB 0.051 32.579 32.500 0.048 0.000 0.850 37 K HN 0.283 nan 8.250 nan 0.000 0.521 38 V N 3.168 123.122 119.914 0.067 0.000 2.694 38 V HA -0.034 4.084 4.120 -0.003 0.000 0.306 38 V C -0.015 176.182 176.094 0.171 0.000 1.054 38 V CA 0.348 62.702 62.300 0.090 0.000 1.161 38 V CB 0.045 31.855 31.823 -0.021 0.000 0.916 38 V HN 0.468 nan 8.190 nan 0.000 0.490 39 K N 5.531 126.088 120.400 0.262 0.000 2.501 39 K HA 0.582 4.900 4.320 -0.003 0.000 0.252 39 K C -1.442 175.338 176.600 0.300 0.000 0.934 39 K CA -1.013 55.433 56.287 0.265 0.000 0.797 39 K CB 1.790 34.380 32.500 0.151 0.000 1.270 39 K HN 0.494 nan 8.250 nan 0.000 0.431 40 L N 2.264 123.582 121.223 0.159 0.000 2.313 40 L HA 0.312 4.650 4.340 -0.003 0.000 0.282 40 L C -0.746 176.076 176.870 -0.081 0.000 1.092 40 L CA 0.761 55.483 54.840 -0.197 0.000 0.831 40 L CB 0.503 42.312 42.059 -0.417 0.000 1.159 40 L HN 0.902 nan 8.230 nan 0.000 0.442 41 E N 4.789 124.945 120.200 -0.074 0.000 2.281 41 E HA 0.203 4.551 4.350 -0.003 0.000 0.266 41 E C -0.820 175.753 176.600 -0.046 0.000 0.893 41 E CA -0.395 55.991 56.400 -0.023 0.000 0.798 41 E CB 0.796 30.518 29.700 0.037 0.000 1.245 41 E HN 0.652 nan 8.360 nan 0.000 0.410 42 E N 2.559 122.728 120.200 -0.051 0.000 2.360 42 E HA -0.275 4.073 4.350 -0.003 0.000 0.238 42 E C 0.522 177.076 176.600 -0.077 0.000 1.186 42 E CA 1.205 57.574 56.400 -0.053 0.000 0.719 42 E CB -1.653 28.024 29.700 -0.037 0.000 1.236 42 E HN 1.088 nan 8.360 nan 0.000 0.386 43 G N 0.066 108.799 108.800 -0.112 0.000 2.157 43 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.248 43 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.248 43 G C 0.175 174.982 174.900 -0.155 0.000 0.979 43 G CA 0.642 45.662 45.100 -0.133 0.000 0.650 43 G HN 0.547 nan 8.290 nan 0.000 0.529 44 R N -0.930 119.479 120.500 -0.150 0.000 2.799 44 R HA 0.757 5.095 4.340 -0.003 0.000 0.270 44 R C -1.637 174.602 176.300 -0.102 0.000 1.010 44 R CA -1.737 54.291 56.100 -0.121 0.000 0.916 44 R CB 0.160 30.450 30.300 -0.016 0.000 1.228 44 R HN 0.139 nan 8.270 nan 0.000 0.469 45 F N 0.599 120.576 119.950 0.046 0.000 2.411 45 F HA 0.378 4.903 4.527 -0.004 0.000 0.350 45 F C 0.214 176.083 175.800 0.114 0.000 1.114 45 F CA -0.556 57.480 58.000 0.060 0.000 1.135 45 F CB 1.709 40.729 39.000 0.034 0.000 1.120 45 F HN 0.133 nan 8.300 nan 0.000 0.495 46 V N 6.734 126.856 119.914 0.346 0.000 2.333 46 V HA 0.138 4.256 4.120 -0.003 0.000 0.274 46 V C 0.991 177.220 176.094 0.224 0.000 1.028 46 V CA -0.354 62.116 62.300 0.283 0.000 0.851 46 V CB 0.988 32.958 31.823 0.245 0.000 1.000 46 V HN 0.756 nan 8.190 nan 0.000 0.456 47 L N 3.502 124.841 121.223 0.193 0.000 2.093 47 L HA -0.010 4.328 4.340 -0.003 0.000 0.208 47 L C 1.463 178.398 176.870 0.108 0.000 1.085 47 L CA 1.421 56.328 54.840 0.113 0.000 0.755 47 L CB -0.165 41.931 42.059 0.062 0.000 0.904 47 L HN 0.847 nan 8.230 nan 0.000 0.435 48 T N -4.295 110.336 114.554 0.128 0.000 3.401 48 T HA 0.298 4.646 4.350 -0.003 0.000 0.341 48 T C -1.984 172.737 174.700 0.035 0.000 1.674 48 T CA -1.499 60.657 62.100 0.092 0.000 1.600 48 T CB 0.802 69.761 68.868 0.152 0.000 0.974 48 T HN -0.092 nan 8.240 nan 0.000 0.672 49 P HA 0.179 nan 4.420 nan 0.000 0.229 49 P C 0.866 178.171 177.300 0.008 0.000 1.160 49 P CA 0.588 63.712 63.100 0.039 0.000 0.777 49 P CB 0.138 31.878 31.700 0.067 0.000 0.814 50 G N -0.667 108.134 108.800 0.001 0.000 2.798 50 G HA2 0.414 4.372 3.960 -0.003 0.000 0.286 50 G HA3 0.414 4.372 3.960 -0.003 0.000 0.286 50 G C -1.194 173.691 174.900 -0.026 0.000 1.389 50 G CA -0.747 44.346 45.100 -0.012 0.000 0.894 50 G HN -0.183 nan 8.290 nan 0.000 0.488 51 K N 1.300 121.680 120.400 -0.034 0.000 2.448 51 K HA 0.076 4.394 4.320 -0.003 0.000 0.278 51 K C -0.092 176.492 176.600 -0.027 0.000 1.009 51 K CA 0.028 56.289 56.287 -0.044 0.000 0.995 51 K CB 0.221 32.691 32.500 -0.050 0.000 0.917 51 K HN 0.480 nan 8.250 nan 0.000 0.481 52 N N 1.314 119.998 118.700 -0.026 0.000 2.725 52 N HA -0.153 4.585 4.740 -0.003 0.000 0.251 52 N C -0.688 174.821 175.510 -0.001 0.000 1.031 52 N CA 1.483 54.525 53.050 -0.014 0.000 0.720 52 N CB -1.373 37.102 38.487 -0.021 0.000 0.930 52 N HN 0.837 nan 8.380 nan 0.000 0.543 53 T N -2.276 112.285 114.554 0.012 0.000 2.950 53 T HA 0.735 5.083 4.350 -0.003 0.000 0.288 53 T C 0.192 174.913 174.700 0.036 0.000 1.035 53 T CA -0.918 61.195 62.100 0.022 0.000 1.028 53 T CB 2.987 71.871 68.868 0.026 0.000 1.109 53 T HN 0.347 nan 8.240 nan 0.000 0.514 54 K N -0.332 120.087 120.400 0.031 0.000 2.443 54 K HA 0.849 5.166 4.320 -0.003 0.000 0.251 54 K C -0.646 175.974 176.600 0.033 0.000 0.972 54 K CA -1.263 55.044 56.287 0.033 0.000 0.833 54 K CB 2.164 34.675 32.500 0.018 0.000 1.317 54 K HN 1.018 nan 8.250 nan 0.000 0.441 55 G N -0.067 108.748 108.800 0.025 0.000 2.646 55 G HA2 0.554 4.512 3.960 -0.003 0.000 0.291 55 G HA3 0.554 4.512 3.960 -0.003 0.000 0.291 55 G C -1.591 173.299 174.900 -0.016 0.000 1.445 55 G CA -0.727 44.384 45.100 0.017 0.000 0.814 55 G HN 0.882 nan 8.290 nan 0.000 0.495 56 S N -0.864 114.824 115.700 -0.020 0.000 2.550 56 S HA 0.783 5.251 4.470 -0.003 0.000 0.270 56 S C -1.426 173.132 174.600 -0.070 0.000 1.145 56 S CA -0.860 57.304 58.200 -0.059 0.000 0.852 56 S CB 1.717 64.960 63.200 0.072 0.000 1.119 56 S HN 0.768 nan 8.310 nan 0.000 0.465 57 L N 1.285 122.416 121.223 -0.154 0.000 2.376 57 L HA 0.603 4.941 4.340 -0.003 0.000 0.275 57 L C -1.684 175.257 176.870 0.118 0.000 0.987 57 L CA -0.265 54.592 54.840 0.030 0.000 0.828 57 L CB 1.530 43.550 42.059 -0.064 0.000 1.249 57 L HN 0.784 nan 8.230 nan 0.000 0.409 58 W N 4.023 125.531 121.300 0.346 0.000 2.600 58 W HA 0.510 5.167 4.660 -0.005 0.000 0.325 58 W C -0.464 176.013 176.519 -0.069 0.000 1.034 58 W CA -0.640 56.813 57.345 0.181 0.000 1.226 58 W CB 1.953 31.439 29.460 0.042 0.000 1.379 58 W HN 0.203 nan 8.180 nan 0.000 0.466 59 L N 4.628 125.712 121.223 -0.231 0.000 2.410 59 L HA 0.160 4.498 4.340 -0.003 0.000 0.273 59 L C 1.130 177.858 176.870 -0.236 0.000 1.152 59 L CA 0.669 55.024 54.840 -0.808 0.000 0.855 59 L CB 0.682 42.248 42.059 -0.822 0.000 1.129 59 L HN 0.532 nan 8.230 nan 0.000 0.463 60 K N 4.358 124.596 120.400 -0.270 0.000 2.007 60 K HA 0.093 4.411 4.320 -0.003 0.000 0.206 60 K C -1.476 175.085 176.600 -0.065 0.000 1.047 60 K CA 0.431 56.655 56.287 -0.106 0.000 0.937 60 K CB -0.909 31.537 32.500 -0.090 0.000 0.718 60 K HN 0.596 nan 8.250 nan 0.000 0.438 61 P HA 0.015 nan 4.420 nan 0.000 0.271 61 P C -1.044 176.368 177.300 0.186 0.000 1.220 61 P CA 0.454 63.549 63.100 -0.008 0.000 0.768 61 P CB 0.639 32.212 31.700 -0.212 0.000 0.848 62 E N 1.856 122.186 120.200 0.217 0.000 2.301 62 E HA 0.166 4.514 4.350 -0.003 0.000 0.275 62 E C -0.847 175.979 176.600 0.376 0.000 1.030 62 E CA -0.439 56.117 56.400 0.261 0.000 0.852 62 E CB 0.667 30.450 29.700 0.137 0.000 1.060 62 E HN 0.443 nan 8.360 nan 0.000 0.401 63 Y N 1.377 121.798 120.300 0.203 0.000 2.331 63 Y HA 0.195 4.743 4.550 -0.004 0.000 0.338 63 Y C -0.729 175.222 175.900 0.086 0.000 0.992 63 Y CA -0.598 57.499 58.100 -0.004 0.000 1.121 63 Y CB 1.261 39.627 38.460 -0.156 0.000 1.184 63 Y HN 0.308 nan 8.280 nan 0.000 0.469 64 S N 7.724 123.073 115.700 -0.586 0.000 2.420 64 S HA 0.368 4.836 4.470 -0.003 0.000 0.313 64 S C -0.209 174.056 174.600 -0.559 0.000 1.079 64 S CA -0.665 57.317 58.200 -0.363 0.000 1.104 64 S CB 0.235 63.303 63.200 -0.221 0.000 0.969 64 S HN 0.751 nan 8.310 nan 0.000 0.471 65 I N 3.770 124.269 120.570 -0.117 0.000 2.779 65 I HA 0.130 4.298 4.170 -0.003 0.000 0.285 65 I C 0.546 176.670 176.117 0.011 0.000 1.134 65 I CA 0.041 61.374 61.300 0.056 0.000 1.398 65 I CB 0.408 38.641 38.000 0.388 0.000 1.404 65 I HN 0.512 nan 8.210 nan 0.000 0.587 66 K N 4.105 124.523 120.400 0.029 0.000 4.324 66 K HA 0.216 4.534 4.320 -0.003 0.000 0.228 66 K C 0.912 177.528 176.600 0.027 0.000 1.063 66 K CA -0.106 56.193 56.287 0.019 0.000 1.901 66 K CB -0.583 31.923 32.500 0.010 0.000 2.896 66 K HN 0.483 nan 8.250 nan 0.000 0.708 67 D N 0.572 120.977 120.400 0.007 0.000 2.183 67 D HA 0.069 4.706 4.640 -0.003 0.000 0.203 67 D C 0.152 176.421 176.300 -0.052 0.000 0.969 67 D CA 0.810 54.792 54.000 -0.028 0.000 0.842 67 D CB 0.262 41.045 40.800 -0.028 0.000 0.957 67 D HN 0.416 nan 8.370 nan 0.000 0.484 68 A N -0.482 122.336 122.820 -0.002 0.000 2.586 68 A HA 0.657 4.975 4.320 -0.003 0.000 0.291 68 A C -1.438 176.190 177.584 0.074 0.000 1.062 68 A CA -0.787 51.244 52.037 -0.009 0.000 0.666 68 A CB 1.099 20.076 19.000 -0.037 0.000 1.281 68 A HN 0.065 nan 8.150 nan 0.000 0.421 69 M N -0.415 119.227 119.600 0.070 0.000 2.520 69 M HA 0.830 5.308 4.480 -0.003 0.000 0.283 69 M C -1.371 174.945 176.300 0.026 0.000 1.237 69 M CA -0.322 55.018 55.300 0.067 0.000 0.885 69 M CB 2.260 34.892 32.600 0.053 0.000 1.727 69 M HN 0.485 nan 8.290 nan 0.000 0.468 70 T N 2.828 117.400 114.554 0.030 0.000 2.848 70 T HA 0.730 5.078 4.350 -0.003 0.000 0.285 70 T C -0.833 173.891 174.700 0.039 0.000 0.995 70 T CA -0.480 61.632 62.100 0.020 0.000 0.970 70 T CB 1.515 70.367 68.868 -0.026 0.000 0.976 70 T HN 0.614 nan 8.240 nan 0.000 0.441 71 I N 2.483 123.035 120.570 -0.029 0.000 2.436 71 I HA 0.372 4.540 4.170 -0.003 0.000 0.289 71 I C -0.100 175.954 176.117 -0.105 0.000 1.010 71 I CA -0.610 60.630 61.300 -0.101 0.000 1.098 71 I CB 1.911 39.839 38.000 -0.119 0.000 1.266 71 I HN 0.481 nan 8.210 nan 0.000 0.434 72 E N 5.442 125.547 120.200 -0.158 0.000 2.165 72 E HA 0.321 4.669 4.350 -0.003 0.000 0.266 72 E C -1.776 174.688 176.600 -0.226 0.000 0.889 72 E CA -0.648 55.677 56.400 -0.124 0.000 0.756 72 E CB 1.860 31.539 29.700 -0.035 0.000 1.131 72 E HN 0.375 nan 8.360 nan 0.000 0.411 73 W N 1.406 122.627 121.300 -0.131 0.000 2.573 73 W HA 0.311 4.970 4.660 -0.002 0.000 0.326 73 W C -0.134 176.402 176.519 0.028 0.000 1.049 73 W CA -0.471 56.833 57.345 -0.069 0.000 1.220 73 W CB 1.969 31.302 29.460 -0.212 0.000 1.373 73 W HN 0.185 nan 8.180 nan 0.000 0.507 74 T N 4.792 119.536 114.554 0.317 0.000 2.770 74 T HA 0.606 4.954 4.350 -0.003 0.000 0.283 74 T C -0.941 173.954 174.700 0.325 0.000 0.988 74 T CA -0.390 61.831 62.100 0.201 0.000 0.957 74 T CB 0.132 69.032 68.868 0.053 0.000 0.930 74 T HN 0.258 nan 8.240 nan 0.000 0.443 75 F N 0.791 120.856 119.950 0.192 0.000 2.664 75 F HA 0.891 5.416 4.527 -0.004 0.000 0.317 75 F C -0.770 175.171 175.800 0.235 0.000 1.108 75 F CA -1.583 56.565 58.000 0.247 0.000 0.957 75 F CB 1.779 40.978 39.000 0.332 0.000 1.365 75 F HN 0.447 nan 8.300 nan 0.000 0.475 76 R N 0.960 121.695 120.500 0.393 0.000 2.668 76 R HA 0.591 4.929 4.340 -0.003 0.000 0.272 76 R C -1.861 174.800 176.300 0.601 0.000 1.019 76 R CA -0.681 55.615 56.100 0.326 0.000 0.894 76 R CB 2.230 32.623 30.300 0.155 0.000 1.228 76 R HN 0.990 nan 8.270 nan 0.000 0.460 77 S N 3.639 119.679 115.700 0.566 0.000 2.454 77 S HA 0.776 5.244 4.470 -0.003 0.000 0.306 77 S C -1.191 173.619 174.600 0.350 0.000 1.100 77 S CA -0.581 57.848 58.200 0.382 0.000 1.087 77 S CB 0.554 64.019 63.200 0.441 0.000 1.019 77 S HN 0.403 nan 8.310 nan 0.000 0.480 78 F N 0.977 120.901 119.950 -0.042 0.000 2.631 78 F HA 0.863 5.389 4.527 -0.002 0.000 0.308 78 F C 0.686 176.466 175.800 -0.032 0.000 1.097 78 F CA -0.470 57.515 58.000 -0.024 0.000 0.952 78 F CB 1.024 40.023 39.000 -0.001 0.000 1.307 78 F HN 0.825 nan 8.300 nan 0.000 0.450 79 G N 0.529 109.388 108.800 0.097 0.000 2.259 79 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.217 79 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.217 79 G C -0.758 174.218 174.900 0.128 0.000 1.001 79 G CA 0.133 45.261 45.100 0.046 0.000 0.627 79 G HN 1.258 nan 8.290 nan 0.000 0.501 80 F N 0.688 120.581 119.950 -0.095 0.000 2.635 80 F HA 0.736 5.263 4.527 0.000 0.000 0.314 80 F C -0.727 175.024 175.800 -0.082 0.000 1.119 80 F CA -1.030 56.921 58.000 -0.082 0.000 1.000 80 F CB 1.583 40.528 39.000 -0.092 0.000 1.278 80 F HN 0.156 nan 8.300 nan 0.000 0.446 81 R N 4.071 124.094 120.500 -0.794 0.000 2.439 81 R HA 0.765 5.103 4.340 -0.003 0.000 0.310 81 R C -0.316 175.500 176.300 -0.806 0.000 0.955 81 R CA 0.019 55.774 56.100 -0.575 0.000 0.853 81 R CB 1.481 31.559 30.300 -0.371 0.000 1.171 81 R HN 1.147 nan 8.270 nan 0.000 0.449 82 G N 0.991 109.561 108.800 -0.383 0.000 2.302 82 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.276 82 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.276 82 G C -1.297 173.697 174.900 0.157 0.000 1.316 82 G CA -0.496 44.509 45.100 -0.158 0.000 0.988 82 G HN 0.505 nan 8.290 nan 0.000 0.479 83 S N 0.350 116.183 115.700 0.220 0.000 2.515 83 S HA 0.560 5.028 4.470 -0.003 0.000 0.285 83 S C 0.537 175.300 174.600 0.272 0.000 1.265 83 S CA 1.285 59.612 58.200 0.212 0.000 1.079 83 S CB -0.521 62.767 63.200 0.147 0.000 0.877 83 S HN 1.962 nan 8.310 nan 0.000 0.493 84 T N 1.285 115.965 114.554 0.211 0.000 2.883 84 T HA 0.480 4.828 4.350 -0.003 0.000 0.301 84 T C 0.159 174.949 174.700 0.151 0.000 1.158 84 T CA -1.002 61.189 62.100 0.151 0.000 1.007 84 T CB 1.443 70.415 68.868 0.173 0.000 1.186 84 T HN 0.623 nan 8.240 nan 0.000 0.499 85 K N 0.333 120.801 120.400 0.113 0.000 2.387 85 K HA 0.386 4.704 4.320 -0.003 0.000 0.198 85 K C 0.919 177.622 176.600 0.173 0.000 1.022 85 K CA -0.481 55.877 56.287 0.118 0.000 1.128 85 K CB 0.019 32.549 32.500 0.051 0.000 0.853 85 K HN 0.646 nan 8.250 nan 0.000 0.523 86 G N 0.412 109.354 108.800 0.237 0.000 2.621 86 G HA2 0.505 4.463 3.960 -0.003 0.000 0.271 86 G HA3 0.505 4.463 3.960 -0.003 0.000 0.271 86 G C -0.421 174.713 174.900 0.390 0.000 1.236 86 G CA -0.150 45.151 45.100 0.336 0.000 0.958 86 G HN 0.353 nan 8.290 nan 0.000 0.512 87 G N -1.902 107.020 108.800 0.203 0.000 2.489 87 G HA2 0.548 4.506 3.960 -0.003 0.000 0.291 87 G HA3 0.548 4.506 3.960 -0.003 0.000 0.291 87 G C -2.143 172.247 174.900 -0.849 0.000 1.487 87 G CA -0.630 44.330 45.100 -0.233 0.000 0.795 87 G HN 1.107 nan 8.290 nan 0.000 0.513 88 L N 0.883 121.461 121.223 -1.074 0.000 2.356 88 L HA 0.934 5.272 4.340 -0.003 0.000 0.277 88 L C -0.001 176.233 176.870 -1.061 0.000 0.996 88 L CA -0.704 53.441 54.840 -1.158 0.000 0.822 88 L CB 1.482 42.824 42.059 -1.196 0.000 1.256 88 L HN 1.266 nan 8.230 nan 0.000 0.413 89 A N 4.309 126.479 122.820 -1.085 0.000 2.365 89 A HA 0.849 5.167 4.320 -0.003 0.000 0.318 89 A C -1.535 175.154 177.584 -1.492 0.000 1.091 89 A CA -0.356 50.982 52.037 -1.164 0.000 0.763 89 A CB 0.742 19.119 19.000 -1.039 0.000 1.248 89 A HN 0.559 nan 8.150 nan 0.000 0.442 90 F N 0.326 119.660 119.950 -1.027 0.000 2.520 90 F HA 0.636 5.162 4.527 -0.002 0.000 0.322 90 F C -0.711 174.661 175.800 -0.714 0.000 1.103 90 F CA -0.139 57.346 58.000 -0.859 0.000 0.926 90 F CB 1.822 40.379 39.000 -0.737 0.000 1.154 90 F HN 0.623 nan 8.300 nan 0.000 0.453 91 W N 4.294 125.531 121.300 -0.105 0.000 2.736 91 W HA 0.726 5.383 4.660 -0.005 0.000 0.335 91 W C -1.472 175.135 176.519 0.147 0.000 1.059 91 W CA -0.864 56.486 57.345 0.009 0.000 1.226 91 W CB 1.726 31.177 29.460 -0.016 0.000 1.416 91 W HN 0.163 nan 8.180 nan 0.000 0.505 92 L N 3.580 125.086 121.223 0.472 0.000 2.415 92 L HA 0.488 4.826 4.340 -0.003 0.000 0.268 92 L C -0.835 176.340 176.870 0.508 0.000 0.984 92 L CA -0.977 54.087 54.840 0.373 0.000 0.853 92 L CB 0.804 42.906 42.059 0.071 0.000 1.215 92 L HN 0.352 nan 8.230 nan 0.000 0.419 93 K N 3.179 123.892 120.400 0.523 0.000 2.318 93 K HA 0.736 5.054 4.320 -0.003 0.000 0.249 93 K C -0.917 175.864 176.600 0.303 0.000 0.942 93 K CA -0.669 55.882 56.287 0.439 0.000 0.808 93 K CB 2.353 35.047 32.500 0.323 0.000 1.189 93 K HN 0.576 nan 8.250 nan 0.000 0.428 94 Q N -0.220 119.715 119.800 0.225 0.000 3.022 94 Q HA 0.623 4.961 4.340 -0.003 0.000 0.313 94 Q C -0.396 175.644 176.000 0.066 0.000 1.018 94 Q CA -0.875 54.975 55.803 0.077 0.000 0.799 94 Q CB 1.941 30.677 28.738 -0.002 0.000 1.498 94 Q HN 0.781 nan 8.270 nan 0.000 0.494 95 G N 0.905 109.714 108.800 0.016 0.000 2.741 95 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.222 95 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.222 95 G C -0.875 174.018 174.900 -0.011 0.000 1.364 95 G CA -0.635 44.470 45.100 0.008 0.000 0.866 95 G HN 0.499 nan 8.290 nan 0.000 0.555 96 N N 1.520 120.209 118.700 -0.017 0.000 2.525 96 N HA 0.420 5.157 4.740 -0.003 0.000 0.271 96 N C 0.562 176.039 175.510 -0.055 0.000 1.194 96 N CA 0.554 53.583 53.050 -0.036 0.000 0.964 96 N CB 1.191 39.659 38.487 -0.033 0.000 1.126 96 N HN 0.895 nan 8.380 nan 0.000 0.452 97 E N -0.120 120.028 120.200 -0.086 0.000 2.231 97 E HA 0.616 4.964 4.350 -0.003 0.000 0.277 97 E C 0.093 176.620 176.600 -0.120 0.000 0.999 97 E CA -1.049 55.269 56.400 -0.137 0.000 0.827 97 E CB 1.049 30.631 29.700 -0.197 0.000 1.101 97 E HN 0.482 nan 8.360 nan 0.000 0.393 98 G N 1.714 110.435 108.800 -0.133 0.000 2.940 98 G HA2 0.205 4.163 3.960 -0.003 0.000 0.164 98 G HA3 0.205 4.163 3.960 -0.003 0.000 0.164 98 G C -0.241 174.581 174.900 -0.131 0.000 1.326 98 G CA 0.034 45.070 45.100 -0.107 0.000 1.020 98 G HN 0.766 nan 8.290 nan 0.000 0.586 99 D N -1.461 118.874 120.400 -0.108 0.000 2.563 99 D HA 0.172 4.810 4.640 -0.003 0.000 0.237 99 D C 0.238 176.477 176.300 -0.102 0.000 1.282 99 D CA -0.201 53.735 54.000 -0.107 0.000 0.816 99 D CB 0.263 41.018 40.800 -0.075 0.000 1.066 99 D HN 0.164 nan 8.370 nan 0.000 0.501 100 S N -0.005 115.628 115.700 -0.112 0.000 2.525 100 S HA 0.432 4.900 4.470 -0.003 0.000 0.278 100 S C 0.793 175.328 174.600 -0.109 0.000 1.234 100 S CA -0.204 57.942 58.200 -0.090 0.000 1.058 100 S CB 0.961 64.120 63.200 -0.067 0.000 0.983 100 S HN 0.283 nan 8.310 nan 0.000 0.495 101 T N 0.812 115.323 114.554 -0.073 0.000 3.228 101 T HA 0.217 4.565 4.350 -0.003 0.000 0.278 101 T C 1.072 175.747 174.700 -0.042 0.000 1.014 101 T CA -0.101 61.966 62.100 -0.055 0.000 0.904 101 T CB -0.100 68.751 68.868 -0.029 0.000 1.110 101 T HN 0.788 nan 8.240 nan 0.000 0.541 102 E N 0.743 120.916 120.200 -0.044 0.000 2.204 102 E HA -0.058 4.290 4.350 -0.003 0.000 0.194 102 E C 0.556 177.118 176.600 -0.063 0.000 0.989 102 E CA 0.308 56.680 56.400 -0.048 0.000 0.824 102 E CB -0.116 29.564 29.700 -0.032 0.000 0.756 102 E HN 0.425 nan 8.360 nan 0.000 0.477 103 L N 1.301 122.523 121.223 -0.000 0.000 2.264 103 L HA 0.221 4.559 4.340 -0.003 0.000 0.287 103 L C -0.941 176.055 176.870 0.209 0.000 1.039 103 L CA -0.566 54.316 54.840 0.071 0.000 0.829 103 L CB -0.270 41.932 42.059 0.238 0.000 1.211 103 L HN 0.140 nan 8.230 nan 0.000 0.427 104 F N 4.323 124.306 119.950 0.054 0.000 3.079 104 F HA -0.189 4.337 4.527 -0.001 0.000 0.274 104 F C 1.632 177.452 175.800 0.033 0.000 0.940 104 F CA 1.216 59.221 58.000 0.007 0.000 0.932 104 F CB -1.782 37.172 39.000 -0.076 0.000 0.891 104 F HN 0.834 nan 8.300 nan 0.000 0.722 105 G N -1.056 107.789 108.800 0.075 0.000 2.168 105 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.263 105 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.263 105 G C 1.079 176.032 174.900 0.088 0.000 0.977 105 G CA 0.490 45.624 45.100 0.056 0.000 0.659 105 G HN 1.432 nan 8.290 nan 0.000 0.533 106 G N -1.745 107.123 108.800 0.113 0.000 2.695 106 G HA2 0.552 4.510 3.960 -0.003 0.000 0.205 106 G HA3 0.552 4.510 3.960 -0.003 0.000 0.205 106 G C 0.202 174.900 174.900 -0.337 0.000 1.068 106 G CA 1.418 46.534 45.100 0.026 0.000 0.842 106 G HN 1.446 nan 8.290 nan 0.000 0.628 107 S N -0.677 114.805 115.700 -0.364 0.000 2.570 107 S HA 0.569 5.037 4.470 -0.003 0.000 0.270 107 S C -0.613 173.880 174.600 -0.178 0.000 1.149 107 S CA -0.076 57.825 58.200 -0.498 0.000 0.837 107 S CB 1.415 63.941 63.200 -1.123 0.000 1.124 107 S HN 0.421 nan 8.310 nan 0.000 0.465 108 S N 1.389 117.026 115.700 -0.106 0.000 2.568 108 S HA 0.222 4.690 4.470 -0.003 0.000 0.282 108 S C 1.117 175.823 174.600 0.176 0.000 1.338 108 S CA 0.116 58.330 58.200 0.023 0.000 1.045 108 S CB 0.383 63.600 63.200 0.028 0.000 0.873 108 S HN 0.707 nan 8.310 nan 0.000 0.516 109 K N 1.906 122.411 120.400 0.174 0.000 2.209 109 K HA -0.085 4.233 4.320 -0.003 0.000 0.204 109 K C 0.345 177.115 176.600 0.282 0.000 1.048 109 K CA 1.064 57.508 56.287 0.262 0.000 0.940 109 K CB -0.100 32.483 32.500 0.138 0.000 0.729 109 K HN 0.628 nan 8.250 nan 0.000 0.451 110 K N 1.443 121.949 120.400 0.176 0.000 2.250 110 K HA 0.214 4.532 4.320 -0.003 0.000 0.280 110 K C -0.675 176.027 176.600 0.170 0.000 1.098 110 K CA -0.482 55.857 56.287 0.086 0.000 0.916 110 K CB 0.173 32.691 32.500 0.030 0.000 1.209 110 K HN -0.076 nan 8.250 nan 0.000 0.461 111 F N -0.771 119.217 119.950 0.063 0.000 2.664 111 F HA 0.507 5.032 4.527 -0.004 0.000 0.317 111 F C -1.274 174.591 175.800 0.107 0.000 1.108 111 F CA -1.336 56.705 58.000 0.069 0.000 0.957 111 F CB 1.481 40.538 39.000 0.094 0.000 1.365 111 F HN 0.271 nan 8.300 nan 0.000 0.475 112 N N 0.629 119.495 118.700 0.276 0.000 2.479 112 N HA 0.630 5.368 4.740 -0.003 0.000 0.261 112 N C -0.159 175.625 175.510 0.457 0.000 0.979 112 N CA 0.608 53.777 53.050 0.198 0.000 0.930 112 N CB 1.562 40.129 38.487 0.132 0.000 1.172 112 N HN 1.267 nan 8.380 nan 0.000 0.499 113 G N 1.663 110.762 108.800 0.498 0.000 2.292 113 G HA2 0.051 4.009 3.960 -0.003 0.000 0.194 113 G HA3 0.051 4.009 3.960 -0.003 0.000 0.194 113 G C -2.062 173.326 174.900 0.813 0.000 1.329 113 G CA -0.625 44.909 45.100 0.723 0.000 1.100 113 G HN 0.526 nan 8.290 nan 0.000 0.470 114 L N 0.465 122.186 121.223 0.830 0.000 2.385 114 L HA 0.927 5.264 4.340 -0.003 0.000 0.273 114 L C -0.333 176.834 176.870 0.495 0.000 0.990 114 L CA -0.654 54.595 54.840 0.683 0.000 0.821 114 L CB 1.883 44.317 42.059 0.625 0.000 1.279 114 L HN 0.930 nan 8.230 nan 0.000 0.412 115 M N 5.529 125.342 119.600 0.354 0.000 2.243 115 M HA 0.560 5.038 4.480 -0.003 0.000 0.324 115 M C -1.741 174.512 176.300 -0.079 0.000 1.031 115 M CA -0.600 54.583 55.300 -0.195 0.000 0.949 115 M CB 1.244 33.611 32.600 -0.388 0.000 1.615 115 M HN 0.470 nan 8.290 nan 0.000 0.430 116 I N 6.114 126.523 120.570 -0.267 0.000 2.362 116 I HA 0.417 4.585 4.170 -0.003 0.000 0.289 116 I C -1.078 174.831 176.117 -0.348 0.000 0.994 116 I CA -0.751 60.448 61.300 -0.168 0.000 1.158 116 I CB 1.298 39.255 38.000 -0.071 0.000 1.315 116 I HN 0.628 nan 8.210 nan 0.000 0.451 117 L N 7.948 128.982 121.223 -0.316 0.000 2.356 117 L HA 0.576 4.914 4.340 -0.003 0.000 0.277 117 L C -1.224 175.390 176.870 -0.427 0.000 0.996 117 L CA -0.451 54.092 54.840 -0.494 0.000 0.822 117 L CB 1.616 43.390 42.059 -0.476 0.000 1.256 117 L HN 0.326 nan 8.230 nan 0.000 0.413 118 L N 6.227 127.123 121.223 -0.545 0.000 2.265 118 L HA 0.736 5.074 4.340 -0.003 0.000 0.289 118 L C -0.060 176.539 176.870 -0.453 0.000 1.033 118 L CA 0.110 54.623 54.840 -0.544 0.000 0.814 118 L CB 0.910 42.501 42.059 -0.780 0.000 1.203 118 L HN 0.790 nan 8.230 nan 0.000 0.423 119 R N 2.677 123.092 120.500 -0.141 0.000 2.741 119 R HA 0.595 4.933 4.340 -0.003 0.000 0.274 119 R C -1.647 174.826 176.300 0.290 0.000 1.029 119 R CA -1.090 55.086 56.100 0.126 0.000 0.880 119 R CB 0.880 31.175 30.300 -0.009 0.000 1.264 119 R HN 0.268 nan 8.270 nan 0.000 0.465 120 L N 2.169 123.567 121.223 0.291 0.000 2.334 120 L HA 0.312 4.650 4.340 -0.003 0.000 0.286 120 L C -0.815 176.147 176.870 0.154 0.000 1.108 120 L CA 0.213 55.176 54.840 0.204 0.000 0.875 120 L CB 0.309 42.473 42.059 0.176 0.000 1.246 120 L HN 0.683 nan 8.230 nan 0.000 0.439 121 D N 1.413 121.888 120.400 0.125 0.000 2.345 121 D HA 0.032 4.670 4.640 -0.003 0.000 0.247 121 D C 0.972 177.337 176.300 0.109 0.000 1.108 121 D CA -0.092 53.976 54.000 0.114 0.000 0.894 121 D CB 1.131 41.980 40.800 0.082 0.000 1.203 121 D HN 0.674 nan 8.370 nan 0.000 0.430 122 D N 2.862 123.331 120.400 0.115 0.000 2.221 122 D HA -0.200 4.438 4.640 -0.003 0.000 0.204 122 D C 0.971 177.322 176.300 0.086 0.000 0.982 122 D CA 1.443 55.501 54.000 0.096 0.000 0.857 122 D CB 0.027 40.882 40.800 0.092 0.000 0.934 122 D HN 0.389 nan 8.370 nan 0.000 0.475 123 K N -0.705 119.754 120.400 0.098 0.000 2.329 123 K HA 0.278 4.596 4.320 -0.003 0.000 0.198 123 K C 2.174 178.822 176.600 0.079 0.000 1.085 123 K CA -0.047 56.292 56.287 0.088 0.000 0.961 123 K CB 0.509 33.070 32.500 0.102 0.000 0.971 123 K HN 0.094 nan 8.250 nan 0.000 0.502 124 L N 0.399 121.671 121.223 0.082 0.000 2.375 124 L HA 0.109 4.447 4.340 -0.003 0.000 0.215 124 L C 1.124 178.026 176.870 0.053 0.000 1.108 124 L CA 0.411 55.286 54.840 0.059 0.000 0.830 124 L CB -0.411 41.662 42.059 0.023 0.000 0.959 124 L HN 0.344 nan 8.230 nan 0.000 0.457 125 G N 0.668 109.505 108.800 0.062 0.000 2.593 125 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.237 125 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.237 125 G C -0.333 174.623 174.900 0.093 0.000 1.312 125 G CA -0.556 44.580 45.100 0.061 0.000 0.896 125 G HN 0.291 nan 8.290 nan 0.000 0.574 126 E N 0.963 121.218 120.200 0.092 0.000 2.493 126 E HA 0.403 4.751 4.350 -0.003 0.000 0.255 126 E C 0.551 177.297 176.600 0.244 0.000 0.999 126 E CA 1.043 57.562 56.400 0.198 0.000 0.934 126 E CB 0.354 30.079 29.700 0.043 0.000 0.940 126 E HN 1.022 nan 8.360 nan 0.000 0.473 127 S N 0.567 116.445 115.700 0.296 0.000 2.587 127 S HA 0.450 4.918 4.470 -0.003 0.000 0.269 127 S C -0.874 173.755 174.600 0.048 0.000 1.154 127 S CA -1.098 57.190 58.200 0.147 0.000 0.824 127 S CB 1.282 64.484 63.200 0.003 0.000 1.118 127 S HN 0.160 nan 8.310 nan 0.000 0.462 128 V N 2.129 122.024 119.914 -0.032 0.000 2.398 128 V HA 0.778 4.896 4.120 -0.003 0.000 0.286 128 V C 0.057 175.990 176.094 -0.267 0.000 1.026 128 V CA -0.157 62.053 62.300 -0.149 0.000 0.868 128 V CB 1.240 32.988 31.823 -0.124 0.000 0.982 128 V HN 1.156 nan 8.190 nan 0.000 0.443 129 T N 1.680 116.028 114.554 -0.343 0.000 2.861 129 T HA 0.859 5.207 4.350 -0.003 0.000 0.287 129 T C -0.494 173.907 174.700 -0.497 0.000 1.003 129 T CA -0.668 61.073 62.100 -0.598 0.000 0.977 129 T CB 1.983 70.385 68.868 -0.775 0.000 0.996 129 T HN 0.966 nan 8.240 nan 0.000 0.448 130 A N 2.581 124.928 122.820 -0.788 0.000 2.331 130 A HA 0.773 5.090 4.320 -0.003 0.000 0.320 130 A C -1.445 175.709 177.584 -0.716 0.000 1.138 130 A CA -0.934 50.695 52.037 -0.679 0.000 0.790 130 A CB 0.693 19.050 19.000 -1.073 0.000 1.206 130 A HN 0.853 nan 8.150 nan 0.000 0.470 131 Y N 1.425 121.781 120.300 0.093 0.000 2.425 131 Y HA 0.604 5.152 4.550 -0.002 0.000 0.344 131 Y C -0.154 176.043 175.900 0.494 0.000 0.969 131 Y CA -0.673 57.630 58.100 0.339 0.000 1.052 131 Y CB 1.993 40.626 38.460 0.287 0.000 1.215 131 Y HN 0.549 nan 8.280 nan 0.000 0.451 132 L N 2.968 124.502 121.223 0.518 0.000 2.334 132 L HA 0.569 4.907 4.340 -0.003 0.000 0.273 132 L C -0.670 176.240 176.870 0.067 0.000 1.013 132 L CA -0.737 54.247 54.840 0.241 0.000 0.816 132 L CB 1.837 43.843 42.059 -0.090 0.000 1.278 132 L HN 0.664 nan 8.230 nan 0.000 0.431 133 N N 0.128 118.759 118.700 -0.115 0.000 2.331 133 N HA 0.236 4.974 4.740 -0.003 0.000 0.280 133 N C -1.128 174.240 175.510 -0.237 0.000 1.155 133 N CA -0.550 52.285 53.050 -0.357 0.000 0.822 133 N CB 2.018 39.906 38.487 -0.998 0.000 1.619 133 N HN 0.580 nan 8.380 nan 0.000 0.476 134 D N 0.695 120.988 120.400 -0.178 0.000 2.462 134 D HA 0.272 4.910 4.640 -0.003 0.000 0.221 134 D C 1.034 177.286 176.300 -0.079 0.000 1.173 134 D CA 0.279 54.221 54.000 -0.097 0.000 0.831 134 D CB -0.342 40.409 40.800 -0.082 0.000 1.001 134 D HN 0.812 nan 8.370 nan 0.000 0.499 135 G N 0.581 109.312 108.800 -0.115 0.000 2.205 135 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.261 135 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.261 135 G C 1.262 176.128 174.900 -0.056 0.000 0.980 135 G CA 1.022 46.082 45.100 -0.066 0.000 0.632 135 G HN 0.618 nan 8.290 nan 0.000 0.533 136 T N -1.654 112.861 114.554 -0.065 0.000 3.043 136 T HA 0.375 4.723 4.350 -0.003 0.000 0.263 136 T C 0.841 175.517 174.700 -0.040 0.000 1.094 136 T CA 1.542 63.615 62.100 -0.045 0.000 1.127 136 T CB 0.023 68.865 68.868 -0.043 0.000 0.905 136 T HN 1.091 nan 8.240 nan 0.000 0.490 137 K N 0.027 120.396 120.400 -0.052 0.000 2.536 137 K HA 0.514 4.832 4.320 -0.003 0.000 0.269 137 K C -2.104 174.478 176.600 -0.031 0.000 0.965 137 K CA -1.029 55.238 56.287 -0.033 0.000 0.860 137 K CB 1.124 33.608 32.500 -0.027 0.000 1.423 137 K HN -0.274 nan 8.250 nan 0.000 0.438 138 D N 1.697 122.097 120.400 -0.001 0.000 2.434 138 D HA 0.058 4.696 4.640 -0.003 0.000 0.252 138 D C -0.519 175.802 176.300 0.034 0.000 1.185 138 D CA -0.069 53.948 54.000 0.029 0.000 0.886 138 D CB 0.532 41.352 40.800 0.033 0.000 1.148 138 D HN 0.397 nan 8.370 nan 0.000 0.483 139 L N 3.420 124.682 121.223 0.065 0.000 2.418 139 L HA 0.090 4.428 4.340 -0.003 0.000 0.274 139 L C 0.038 176.966 176.870 0.096 0.000 1.135 139 L CA 0.132 55.029 54.840 0.096 0.000 0.870 139 L CB 0.542 42.713 42.059 0.188 0.000 1.154 139 L HN 0.191 nan 8.230 nan 0.000 0.462 140 D N 4.791 125.237 120.400 0.076 0.000 2.365 140 D HA 0.034 4.672 4.640 -0.003 0.000 0.237 140 D C 0.810 177.153 176.300 0.071 0.000 1.190 140 D CA -0.211 53.828 54.000 0.065 0.000 0.867 140 D CB 0.807 41.639 40.800 0.053 0.000 1.050 140 D HN 0.545 nan 8.370 nan 0.000 0.491 141 I N 3.613 124.217 120.570 0.056 0.000 3.605 141 I HA -0.028 4.140 4.170 -0.003 0.000 0.301 141 I C 1.296 177.476 176.117 0.105 0.000 1.267 141 I CA 0.633 61.963 61.300 0.049 0.000 1.236 141 I CB -0.127 37.925 38.000 0.086 0.000 1.010 141 I HN 0.325 nan 8.210 nan 0.000 0.491 142 E N -1.094 119.159 120.200 0.089 0.000 2.372 142 E HA 0.130 4.478 4.350 -0.003 0.000 0.201 142 E C 1.899 178.559 176.600 0.100 0.000 0.938 142 E CA 0.957 57.413 56.400 0.095 0.000 0.944 142 E CB 0.313 30.050 29.700 0.061 0.000 0.937 142 E HN 0.474 nan 8.360 nan 0.000 0.495 143 S N -0.824 114.931 115.700 0.092 0.000 2.653 143 S HA 0.138 4.606 4.470 -0.003 0.000 0.259 143 S C 0.733 175.378 174.600 0.075 0.000 1.076 143 S CA -0.336 57.908 58.200 0.074 0.000 1.051 143 S CB 0.240 63.469 63.200 0.048 0.000 0.994 143 S HN -0.095 nan 8.310 nan 0.000 0.552 144 S N 4.887 120.653 115.700 0.109 0.000 2.516 144 S HA 0.382 4.850 4.470 -0.003 0.000 0.282 144 S C -2.485 172.203 174.600 0.146 0.000 1.286 144 S CA -0.543 57.732 58.200 0.125 0.000 1.066 144 S CB 0.500 63.801 63.200 0.169 0.000 0.884 144 S HN 0.497 nan 8.310 nan 0.000 0.491 145 P HA 0.138 nan 4.420 nan 0.000 0.271 145 P C -0.716 176.499 177.300 -0.142 0.000 1.216 145 P CA -0.379 62.593 63.100 -0.214 0.000 0.776 145 P CB 0.110 31.673 31.700 -0.228 0.000 0.881 146 Y N 0.402 120.576 120.300 -0.210 0.000 2.314 146 Y HA 0.304 4.851 4.550 -0.004 0.000 0.334 146 Y C 1.568 177.281 175.900 -0.311 0.000 1.266 146 Y CA -0.939 56.795 58.100 -0.610 0.000 1.391 146 Y CB -0.303 37.538 38.460 -1.032 0.000 1.306 146 Y HN 0.400 nan 8.280 nan 0.000 0.558 147 F N -0.740 119.097 119.950 -0.190 0.000 2.698 147 F HA 0.736 5.261 4.527 -0.004 0.000 0.295 147 F C 0.388 176.064 175.800 -0.207 0.000 1.124 147 F CA -0.225 57.670 58.000 -0.175 0.000 1.426 147 F CB -0.104 38.797 39.000 -0.166 0.000 1.120 147 F HN 0.598 nan 8.300 nan 0.000 0.583 148 A N 0.186 122.475 122.820 -0.886 0.000 2.612 148 A HA 0.745 5.063 4.320 -0.003 0.000 0.293 148 A C -0.788 176.392 177.584 -0.672 0.000 1.075 148 A CA -0.047 51.518 52.037 -0.786 0.000 0.680 148 A CB 0.814 18.977 19.000 -1.395 0.000 1.279 148 A HN 0.661 nan 8.150 nan 0.000 0.411 149 S N -1.084 114.398 115.700 -0.363 0.000 2.567 149 S HA 0.788 5.256 4.470 -0.003 0.000 0.270 149 S C -0.490 174.065 174.600 -0.075 0.000 1.152 149 S CA -0.213 57.809 58.200 -0.297 0.000 0.835 149 S CB 0.769 63.717 63.200 -0.421 0.000 1.115 149 S HN 2.562 nan 8.310 nan 0.000 0.459 150 c N 0.768 119.343 118.600 -0.043 0.000 3.241 150 c HA 0.821 5.389 4.570 -0.003 0.000 0.312 150 c C -0.853 173.271 174.090 0.056 0.000 1.350 150 c CA -1.168 55.180 56.329 0.033 0.000 1.415 150 c CB -0.108 42.450 42.510 0.080 0.000 1.770 150 c HN 1.029 nan 8.230 nan 0.000 0.466 151 L N 1.610 122.890 121.223 0.095 0.000 2.326 151 L HA 0.684 5.022 4.340 -0.003 0.000 0.278 151 L C -0.587 176.433 176.870 0.250 0.000 1.092 151 L CA 0.084 55.002 54.840 0.130 0.000 0.810 151 L CB 1.007 43.114 42.059 0.080 0.000 1.153 151 L HN 0.763 nan 8.230 nan 0.000 0.439 152 F N 2.432 122.436 119.950 0.090 0.000 2.670 152 F HA 0.194 4.718 4.527 -0.004 0.000 0.332 152 F C -0.648 175.275 175.800 0.205 0.000 1.179 152 F CA -0.575 57.506 58.000 0.135 0.000 1.076 152 F CB 1.388 40.478 39.000 0.150 0.000 1.322 152 F HN 0.373 nan 8.300 nan 0.000 0.515 153 Q N 5.443 124.946 119.800 -0.496 0.000 2.294 153 Q HA 0.185 4.523 4.340 -0.003 0.000 0.257 153 Q C -0.781 174.982 176.000 -0.396 0.000 0.955 153 Q CA 0.089 55.676 55.803 -0.360 0.000 0.936 153 Q CB 0.985 29.537 28.738 -0.310 0.000 1.188 153 Q HN 0.924 nan 8.270 nan 0.000 0.420 154 Y N 1.014 121.270 120.300 -0.072 0.000 2.435 154 Y HA 0.339 4.886 4.550 -0.004 0.000 0.270 154 Y C 0.275 176.255 175.900 0.132 0.000 1.093 154 Y CA -0.548 57.633 58.100 0.135 0.000 1.226 154 Y CB 0.348 39.117 38.460 0.515 0.000 1.289 154 Y HN 0.370 nan 8.280 nan 0.000 0.529 155 Q N 2.528 121.949 119.800 -0.631 0.000 2.364 155 Q HA 0.018 4.356 4.340 -0.003 0.000 0.267 155 Q C -0.415 175.506 176.000 -0.132 0.000 0.999 155 Q CA 0.830 56.423 55.803 -0.349 0.000 0.886 155 Q CB 0.432 28.919 28.738 -0.418 0.000 1.243 155 Q HN 0.398 nan 8.270 nan 0.000 0.415 156 D N 0.796 121.179 120.400 -0.028 0.000 2.697 156 D HA -0.172 4.466 4.640 -0.003 0.000 0.235 156 D C -1.268 175.040 176.300 0.014 0.000 1.167 156 D CA 0.831 54.837 54.000 0.009 0.000 0.656 156 D CB -0.663 40.102 40.800 -0.057 0.000 1.025 156 D HN 0.315 nan 8.370 nan 0.000 0.419 157 S N 0.326 116.061 115.700 0.058 0.000 2.437 157 S HA 0.403 4.871 4.470 -0.003 0.000 0.305 157 S C 1.473 176.086 174.600 0.021 0.000 1.109 157 S CA -0.889 57.324 58.200 0.022 0.000 1.099 157 S CB 0.800 64.013 63.200 0.022 0.000 1.004 157 S HN 0.189 nan 8.310 nan 0.000 0.475 158 M N 3.625 123.213 119.600 -0.020 0.000 2.319 158 M HA 0.104 4.582 4.480 -0.003 0.000 0.265 158 M C 0.345 176.601 176.300 -0.074 0.000 1.068 158 M CA 0.736 56.001 55.300 -0.058 0.000 1.118 158 M CB -0.829 31.739 32.600 -0.054 0.000 1.395 158 M HN 0.351 nan 8.290 nan 0.000 0.435 159 V N 3.815 123.695 119.914 -0.057 0.000 2.383 159 V HA 0.246 4.364 4.120 -0.003 0.000 0.275 159 V C -1.871 174.179 176.094 -0.073 0.000 1.036 159 V CA -1.519 60.743 62.300 -0.063 0.000 0.889 159 V CB 1.016 32.806 31.823 -0.054 0.000 0.985 159 V HN 0.131 nan 8.190 nan 0.000 0.459 160 P HA 0.287 nan 4.420 nan 0.000 0.274 160 P C -0.437 176.739 177.300 -0.207 0.000 1.256 160 P CA -0.247 62.759 63.100 -0.157 0.000 0.795 160 P CB 0.834 32.458 31.700 -0.127 0.000 1.038 161 S N -0.874 114.554 115.700 -0.452 0.000 2.607 161 S HA 0.568 5.036 4.470 -0.003 0.000 0.303 161 S C -0.519 173.856 174.600 -0.375 0.000 1.086 161 S CA -0.425 57.547 58.200 -0.380 0.000 0.995 161 S CB 1.250 64.272 63.200 -0.296 0.000 1.084 161 S HN 0.380 nan 8.310 nan 0.000 0.507 162 T N 2.341 116.825 114.554 -0.117 0.000 2.786 162 T HA 0.443 4.791 4.350 -0.003 0.000 0.283 162 T C -0.703 174.000 174.700 0.004 0.000 0.992 162 T CA -0.371 61.715 62.100 -0.023 0.000 0.954 162 T CB 0.553 69.400 68.868 -0.035 0.000 0.934 162 T HN 0.466 nan 8.240 nan 0.000 0.440 163 L N 4.272 125.527 121.223 0.054 0.000 2.264 163 L HA 0.630 4.968 4.340 -0.003 0.000 0.289 163 L C 0.030 176.837 176.870 -0.105 0.000 1.044 163 L CA -0.730 54.051 54.840 -0.099 0.000 0.807 163 L CB 0.607 42.483 42.059 -0.305 0.000 1.192 163 L HN 0.495 nan 8.230 nan 0.000 0.425 164 R N 5.427 125.848 120.500 -0.133 0.000 2.360 164 R HA 0.464 4.802 4.340 -0.003 0.000 0.318 164 R C -1.810 174.408 176.300 -0.135 0.000 0.950 164 R CA -0.765 55.266 56.100 -0.114 0.000 0.837 164 R CB 1.431 31.665 30.300 -0.111 0.000 1.165 164 R HN 0.645 nan 8.270 nan 0.000 0.458 165 L N 3.858 125.023 121.223 -0.097 0.000 2.287 165 L HA 0.468 4.806 4.340 -0.003 0.000 0.287 165 L C -1.069 175.778 176.870 -0.038 0.000 1.022 165 L CA 0.150 54.943 54.840 -0.079 0.000 0.814 165 L CB 2.084 44.123 42.059 -0.033 0.000 1.217 165 L HN 0.585 nan 8.230 nan 0.000 0.420 166 T N 4.573 119.116 114.554 -0.019 0.000 2.797 166 T HA 0.389 4.737 4.350 -0.003 0.000 0.279 166 T C -1.541 173.249 174.700 0.150 0.000 0.991 166 T CA -0.138 61.978 62.100 0.027 0.000 0.979 166 T CB 0.890 69.749 68.868 -0.015 0.000 0.943 166 T HN 0.363 nan 8.240 nan 0.000 0.444 167 Y N 3.453 123.756 120.300 0.004 0.000 2.338 167 Y HA 0.564 5.113 4.550 -0.003 0.000 0.333 167 Y C -0.730 175.212 175.900 0.071 0.000 0.968 167 Y CA -1.640 56.501 58.100 0.069 0.000 1.123 167 Y CB 1.195 39.682 38.460 0.046 0.000 1.165 167 Y HN 0.536 nan 8.280 nan 0.000 0.452 168 N N 8.761 127.235 118.700 -0.377 0.000 2.804 168 N HA 0.346 5.084 4.740 -0.003 0.000 0.251 168 N C -2.459 172.764 175.510 -0.478 0.000 1.250 168 N CA -2.399 50.448 53.050 -0.337 0.000 0.820 168 N CB 1.607 40.008 38.487 -0.143 0.000 1.156 168 N HN 0.320 nan 8.380 nan 0.000 0.512 169 P HA -0.186 nan 4.420 nan 0.000 0.216 169 P C 1.686 178.655 177.300 -0.553 0.000 1.154 169 P CA 0.673 63.366 63.100 -0.679 0.000 0.865 169 P CB 0.428 31.929 31.700 -0.332 0.000 0.789 170 L N 0.267 121.311 121.223 -0.298 0.000 2.013 170 L HA -0.148 4.189 4.340 -0.003 0.000 0.212 170 L C 0.998 177.767 176.870 -0.169 0.000 1.073 170 L CA 2.026 56.752 54.840 -0.190 0.000 0.753 170 L CB -1.555 40.435 42.059 -0.115 0.000 0.890 170 L HN -0.134 nan 8.230 nan 0.000 0.432 171 D N 0.701 121.006 120.400 -0.158 0.000 3.032 171 D HA 0.004 4.642 4.640 -0.003 0.000 0.241 171 D C -0.050 176.200 176.300 -0.083 0.000 1.196 171 D CA 0.015 53.959 54.000 -0.094 0.000 0.927 171 D CB -1.023 39.739 40.800 -0.063 0.000 1.129 171 D HN 0.347 nan 8.370 nan 0.000 0.458 172 N N 2.406 121.036 118.700 -0.116 0.000 2.714 172 N HA -0.256 4.482 4.740 -0.003 0.000 0.252 172 N C -0.620 174.923 175.510 0.055 0.000 1.014 172 N CA 0.753 53.778 53.050 -0.041 0.000 0.735 172 N CB -0.993 37.513 38.487 0.031 0.000 0.924 172 N HN 0.581 nan 8.380 nan 0.000 0.540 173 H N -3.419 115.657 119.070 0.010 0.000 2.770 173 H HA -0.210 4.344 4.556 -0.003 0.000 0.309 173 H C 0.469 175.899 175.328 0.170 0.000 1.206 173 H CA 0.774 56.862 56.048 0.068 0.000 1.147 173 H CB -1.344 28.528 29.762 0.183 0.000 1.422 173 H HN 0.379 nan 8.280 nan 0.000 0.420 174 L N 1.083 122.383 121.223 0.129 0.000 2.462 174 L HA 0.239 4.577 4.340 -0.003 0.000 0.272 174 L C 0.002 177.053 176.870 0.303 0.000 1.166 174 L CA 0.040 54.986 54.840 0.177 0.000 0.880 174 L CB 0.304 42.412 42.059 0.081 0.000 1.142 174 L HN 0.289 nan 8.230 nan 0.000 0.473 175 L N 6.424 127.872 121.223 0.374 0.000 2.305 175 L HA 0.541 4.879 4.340 -0.003 0.000 0.284 175 L C -0.703 176.322 176.870 0.258 0.000 1.013 175 L CA -0.090 55.005 54.840 0.426 0.000 0.819 175 L CB 0.968 43.334 42.059 0.511 0.000 1.227 175 L HN 0.745 nan 8.230 nan 0.000 0.417 176 K N 4.715 125.163 120.400 0.080 0.000 2.378 176 K HA 0.655 4.973 4.320 -0.003 0.000 0.252 176 K C -2.055 174.338 176.600 -0.344 0.000 0.931 176 K CA -0.811 55.394 56.287 -0.136 0.000 0.794 176 K CB 1.852 34.312 32.500 -0.066 0.000 1.181 176 K HN 0.572 nan 8.250 nan 0.000 0.425 177 L N 3.459 124.264 121.223 -0.696 0.000 2.349 177 L HA 0.399 4.737 4.340 -0.003 0.000 0.278 177 L C -1.404 175.206 176.870 -0.434 0.000 0.996 177 L CA -0.004 54.446 54.840 -0.651 0.000 0.825 177 L CB 1.891 43.316 42.059 -1.056 0.000 1.243 177 L HN 0.697 nan 8.230 nan 0.000 0.412 178 Q N 5.174 124.806 119.800 -0.280 0.000 2.309 178 Q HA 0.665 5.003 4.340 -0.003 0.000 0.264 178 Q C -1.154 174.723 176.000 -0.205 0.000 1.008 178 Q CA -0.733 54.950 55.803 -0.199 0.000 0.853 178 Q CB 2.456 31.111 28.738 -0.138 0.000 1.314 178 Q HN 0.479 nan 8.270 nan 0.000 0.448 179 M N 2.249 121.732 119.600 -0.196 0.000 2.125 179 M HA 0.216 4.694 4.480 -0.003 0.000 0.321 179 M C -0.999 175.268 176.300 -0.054 0.000 0.983 179 M CA -0.440 54.698 55.300 -0.269 0.000 0.934 179 M CB 1.232 33.427 32.600 -0.675 0.000 1.542 179 M HN 0.639 nan 8.290 nan 0.000 0.424 180 D N 2.473 122.868 120.400 -0.008 0.000 2.686 180 D HA -0.231 4.407 4.640 -0.003 0.000 0.235 180 D C 0.030 176.347 176.300 0.027 0.000 1.160 180 D CA 1.021 55.053 54.000 0.054 0.000 0.645 180 D CB -1.226 39.676 40.800 0.169 0.000 1.039 180 D HN 0.999 nan 8.370 nan 0.000 0.423 181 N N -2.030 116.659 118.700 -0.017 0.000 2.681 181 N HA -0.333 4.405 4.740 -0.003 0.000 0.250 181 N C 0.072 175.574 175.510 -0.014 0.000 1.133 181 N CA 1.416 54.450 53.050 -0.027 0.000 0.732 181 N CB -0.692 37.781 38.487 -0.023 0.000 1.107 181 N HN 0.672 nan 8.380 nan 0.000 0.559 182 R N -1.342 119.158 120.500 -0.000 0.000 2.532 182 R HA 0.664 5.002 4.340 -0.003 0.000 0.295 182 R C -0.684 175.600 176.300 -0.026 0.000 0.968 182 R CA -0.888 55.216 56.100 0.007 0.000 0.916 182 R CB 1.186 31.517 30.300 0.051 0.000 1.124 182 R HN -0.103 nan 8.270 nan 0.000 0.463 183 V N 3.562 123.460 119.914 -0.028 0.000 2.479 183 V HA -0.059 4.058 4.120 -0.003 0.000 0.281 183 V C 1.112 177.182 176.094 -0.039 0.000 1.031 183 V CA -0.268 61.998 62.300 -0.057 0.000 1.038 183 V CB 0.726 32.527 31.823 -0.036 0.000 0.981 183 V HN 1.079 nan 8.190 nan 0.000 0.478 184 c N 6.245 124.784 118.600 -0.101 0.000 2.544 184 c HA 0.330 4.898 4.570 -0.003 0.000 0.280 184 c C 0.588 174.732 174.090 0.089 0.000 1.295 184 c CA 0.522 56.830 56.329 -0.035 0.000 1.702 184 c CB -0.651 41.790 42.510 -0.114 0.000 2.090 184 c HN 0.853 nan 8.230 nan 0.000 0.493 185 F N 0.679 120.606 119.950 -0.037 0.000 2.713 185 F HA 0.614 5.139 4.527 -0.004 0.000 0.311 185 F C -1.356 174.461 175.800 0.028 0.000 1.141 185 F CA -0.935 57.059 58.000 -0.011 0.000 0.939 185 F CB 0.690 39.665 39.000 -0.042 0.000 1.325 185 F HN 0.400 nan 8.300 nan 0.000 0.453 186 Q N 1.058 121.046 119.800 0.314 0.000 2.309 186 Q HA 0.667 5.005 4.340 -0.003 0.000 0.273 186 Q C -1.788 174.411 176.000 0.331 0.000 1.040 186 Q CA -0.867 55.090 55.803 0.257 0.000 0.834 186 Q CB 2.522 31.321 28.738 0.101 0.000 1.345 186 Q HN 0.969 nan 8.270 nan 0.000 0.414 187 T N 0.428 115.197 114.554 0.357 0.000 2.923 187 T HA 0.459 4.807 4.350 -0.003 0.000 0.311 187 T C -0.494 174.338 174.700 0.220 0.000 1.183 187 T CA -0.519 61.748 62.100 0.277 0.000 1.020 187 T CB 1.773 70.839 68.868 0.329 0.000 1.165 187 T HN 0.729 nan 8.240 nan 0.000 0.482 188 R N 1.577 122.168 120.500 0.152 0.000 2.397 188 R HA 0.260 4.598 4.340 -0.003 0.000 0.241 188 R C 0.577 176.930 176.300 0.089 0.000 0.914 188 R CA -0.106 56.077 56.100 0.139 0.000 1.071 188 R CB 0.381 30.748 30.300 0.113 0.000 1.116 188 R HN 0.314 nan 8.270 nan 0.000 0.524 189 K N 1.708 122.130 120.400 0.036 0.000 2.997 189 K HA 0.158 4.476 4.320 -0.003 0.000 0.249 189 K C -1.073 175.423 176.600 -0.174 0.000 1.284 189 K CA 0.026 56.285 56.287 -0.047 0.000 1.245 189 K CB 0.967 33.444 32.500 -0.039 0.000 1.670 189 K HN -0.110 nan 8.250 nan 0.000 0.385 190 V N 1.181 120.998 119.914 -0.161 0.000 2.697 190 V HA 0.328 4.446 4.120 -0.003 0.000 0.296 190 V C -1.846 174.077 176.094 -0.286 0.000 1.140 190 V CA -0.790 61.307 62.300 -0.338 0.000 0.921 190 V CB 1.569 33.122 31.823 -0.450 0.000 1.036 190 V HN 0.191 nan 8.190 nan 0.000 0.438 191 K N 5.642 125.794 120.400 -0.414 0.000 2.340 191 K HA 0.698 5.016 4.320 -0.003 0.000 0.244 191 K C -1.292 175.001 176.600 -0.511 0.000 0.973 191 K CA -0.365 55.713 56.287 -0.348 0.000 0.828 191 K CB 2.453 34.769 32.500 -0.307 0.000 1.226 191 K HN 0.538 nan 8.250 nan 0.000 0.437 192 F N 0.061 120.045 119.950 0.056 0.000 2.712 192 F HA 0.481 5.006 4.527 -0.004 0.000 0.367 192 F C 0.668 176.492 175.800 0.040 0.000 1.132 192 F CA -1.287 56.763 58.000 0.084 0.000 1.066 192 F CB 0.780 39.931 39.000 0.251 0.000 1.416 192 F HN 0.174 nan 8.300 nan 0.000 0.515 193 M N 1.337 121.056 119.600 0.198 0.000 2.307 193 M HA 0.158 4.636 4.480 -0.003 0.000 0.346 193 M C 1.238 177.579 176.300 0.069 0.000 1.552 193 M CA 0.113 55.449 55.300 0.060 0.000 1.116 193 M CB 0.105 32.692 32.600 -0.023 0.000 1.889 193 M HN 0.864 nan 8.290 nan 0.000 0.460 194 G N 1.431 110.293 108.800 0.105 0.000 2.471 194 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.219 194 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.219 194 G C 0.862 175.814 174.900 0.087 0.000 1.125 194 G CA 0.319 45.512 45.100 0.155 0.000 0.775 194 G HN 0.674 nan 8.290 nan 0.000 0.548 195 S N -0.640 115.075 115.700 0.023 0.000 2.809 195 S HA 0.474 4.942 4.470 -0.003 0.000 0.248 195 S C -0.140 174.434 174.600 -0.044 0.000 1.071 195 S CA -0.359 57.839 58.200 -0.003 0.000 1.059 195 S CB 0.840 64.043 63.200 0.006 0.000 0.923 195 S HN 0.198 nan 8.310 nan 0.000 0.516 196 S N 3.048 118.689 115.700 -0.097 0.000 2.536 196 S HA 0.681 5.149 4.470 -0.003 0.000 0.287 196 S C -2.917 171.534 174.600 -0.248 0.000 1.101 196 S CA -1.585 56.535 58.200 -0.134 0.000 0.950 196 S CB 1.340 64.469 63.200 -0.120 0.000 1.056 196 S HN 0.061 nan 8.310 nan 0.000 0.481 197 P HA 0.373 nan 4.420 nan 0.000 0.276 197 P C -1.071 176.094 177.300 -0.224 0.000 1.252 197 P CA -0.407 62.603 63.100 -0.149 0.000 0.802 197 P CB 0.308 32.000 31.700 -0.014 0.000 1.035 198 F N 0.063 120.075 119.950 0.103 0.000 2.399 198 F HA 0.451 4.976 4.527 -0.004 0.000 0.334 198 F C 1.531 177.431 175.800 0.167 0.000 1.097 198 F CA -0.372 57.700 58.000 0.119 0.000 1.076 198 F CB 1.158 40.222 39.000 0.107 0.000 1.162 198 F HN 0.033 nan 8.300 nan 0.000 0.495 199 R N 2.743 123.470 120.500 0.378 0.000 2.346 199 R HA 0.647 4.985 4.340 -0.003 0.000 0.311 199 R C -1.148 175.472 176.300 0.532 0.000 0.983 199 R CA -0.496 55.829 56.100 0.375 0.000 0.880 199 R CB 1.106 31.547 30.300 0.235 0.000 1.100 199 R HN 0.595 nan 8.270 nan 0.000 0.453 200 I N 2.108 122.966 120.570 0.480 0.000 2.433 200 I HA 0.636 4.804 4.170 -0.003 0.000 0.292 200 I C 0.476 176.794 176.117 0.335 0.000 1.001 200 I CA -0.368 61.174 61.300 0.403 0.000 1.119 200 I CB 2.222 40.379 38.000 0.262 0.000 1.289 200 I HN 0.754 nan 8.210 nan 0.000 0.438 201 G N 2.660 111.504 108.800 0.073 0.000 2.489 201 G HA2 0.569 4.527 3.960 -0.003 0.000 0.305 201 G HA3 0.569 4.527 3.960 -0.003 0.000 0.305 201 G C -1.634 172.979 174.900 -0.477 0.000 1.311 201 G CA -0.358 44.495 45.100 -0.411 0.000 0.813 201 G HN 0.492 nan 8.290 nan 0.000 0.480 202 T N -1.259 112.860 114.554 -0.725 0.000 2.894 202 T HA 0.778 5.125 4.350 -0.003 0.000 0.309 202 T C -0.729 173.642 174.700 -0.548 0.000 1.208 202 T CA 0.457 62.070 62.100 -0.812 0.000 1.016 202 T CB 1.462 69.540 68.868 -1.316 0.000 1.192 202 T HN 1.939 nan 8.240 nan 0.000 0.491 203 S N 1.465 116.910 115.700 -0.425 0.000 2.570 203 S HA 0.944 5.412 4.470 -0.003 0.000 0.270 203 S C -1.046 173.372 174.600 -0.305 0.000 1.149 203 S CA -0.462 57.616 58.200 -0.203 0.000 0.837 203 S CB 1.503 64.765 63.200 0.104 0.000 1.124 203 S HN 1.461 nan 8.310 nan 0.000 0.465 204 A N 1.049 123.749 122.820 -0.201 0.000 2.594 204 A HA 0.898 5.216 4.320 -0.003 0.000 0.291 204 A C -1.479 176.074 177.584 -0.053 0.000 1.105 204 A CA -0.789 51.092 52.037 -0.260 0.000 0.694 204 A CB 1.355 20.088 19.000 -0.444 0.000 1.291 204 A HN 1.422 nan 8.150 nan 0.000 0.410 205 I N 1.065 121.633 120.570 -0.002 0.000 2.686 205 I HA 0.513 4.681 4.170 -0.003 0.000 0.295 205 I C -1.225 175.014 176.117 0.203 0.000 1.114 205 I CA -0.681 60.668 61.300 0.082 0.000 1.038 205 I CB 2.160 40.175 38.000 0.024 0.000 1.238 205 I HN 1.011 nan 8.210 nan 0.000 0.420 206 N N 3.843 122.655 118.700 0.185 0.000 3.002 206 N HA 0.586 5.324 4.740 -0.003 0.000 0.331 206 N C -1.400 174.149 175.510 0.064 0.000 1.384 206 N CA -0.464 52.699 53.050 0.188 0.000 0.780 206 N CB 0.829 39.390 38.487 0.123 0.000 1.492 206 N HN 0.593 nan 8.380 nan 0.000 0.608 207 D N -2.326 118.077 120.400 0.006 0.000 2.961 207 D HA 0.485 5.123 4.640 -0.003 0.000 0.257 207 D C 0.356 176.601 176.300 -0.092 0.000 1.211 207 D CA -0.273 53.703 54.000 -0.040 0.000 1.066 207 D CB -0.054 40.721 40.800 -0.040 0.000 1.291 207 D HN 0.556 nan 8.370 nan 0.000 0.629 208 A N -0.465 122.285 122.820 -0.117 0.000 2.169 208 A HA 0.226 4.544 4.320 -0.003 0.000 0.212 208 A C 1.205 178.660 177.584 -0.216 0.000 1.153 208 A CA 0.773 52.732 52.037 -0.131 0.000 0.756 208 A CB -0.984 17.955 19.000 -0.102 0.000 0.813 208 A HN 0.587 nan 8.150 nan 0.000 0.471 209 S N -0.401 115.090 115.700 -0.348 0.000 2.606 209 S HA 0.197 4.665 4.470 -0.003 0.000 0.257 209 S C 0.617 175.001 174.600 -0.360 0.000 1.327 209 S CA 0.171 58.003 58.200 -0.614 0.000 0.984 209 S CB 0.562 63.018 63.200 -1.241 0.000 0.941 209 S HN 0.279 nan 8.310 nan 0.000 0.576 210 K N 0.088 120.313 120.400 -0.290 0.000 2.504 210 K HA 0.119 4.437 4.320 -0.003 0.000 0.195 210 K C 0.555 177.030 176.600 -0.208 0.000 1.036 210 K CA 0.367 56.564 56.287 -0.150 0.000 0.984 210 K CB -0.296 32.180 32.500 -0.039 0.000 0.788 210 K HN 0.736 nan 8.250 nan 0.000 0.488 211 E N 1.738 121.803 120.200 -0.226 0.000 2.729 211 E HA -0.080 4.268 4.350 -0.003 0.000 0.246 211 E C -0.821 175.445 176.600 -0.558 0.000 0.984 211 E CA 0.101 56.282 56.400 -0.364 0.000 0.951 211 E CB 0.282 29.784 29.700 -0.329 0.000 0.914 211 E HN -0.018 nan 8.360 nan 0.000 0.509 212 S N 5.253 120.461 115.700 -0.820 0.000 2.461 212 S HA 0.347 4.815 4.470 -0.003 0.000 0.322 212 S C -1.020 173.160 174.600 -0.699 0.000 1.063 212 S CA -0.702 56.944 58.200 -0.925 0.000 1.120 212 S CB 0.107 62.206 63.200 -1.836 0.000 0.968 212 S HN 0.402 nan 8.310 nan 0.000 0.467 213 F N 4.021 123.927 119.950 -0.073 0.000 2.404 213 F HA 0.454 4.978 4.527 -0.005 0.000 0.345 213 F C 0.857 176.778 175.800 0.202 0.000 1.110 213 F CA -0.526 57.539 58.000 0.107 0.000 1.130 213 F CB 1.142 40.159 39.000 0.027 0.000 1.129 213 F HN 0.588 nan 8.300 nan 0.000 0.500 214 E N 3.013 123.522 120.200 0.516 0.000 2.393 214 E HA 0.633 4.981 4.350 -0.003 0.000 0.273 214 E C -1.723 175.111 176.600 0.389 0.000 0.918 214 E CA -0.971 55.686 56.400 0.428 0.000 0.773 214 E CB 2.527 32.505 29.700 0.463 0.000 1.275 214 E HN 0.288 nan 8.360 nan 0.000 0.451 215 I N 2.873 123.648 120.570 0.342 0.000 2.436 215 I HA 0.168 4.336 4.170 -0.003 0.000 0.289 215 I C 0.165 176.451 176.117 0.281 0.000 1.010 215 I CA -0.723 60.791 61.300 0.357 0.000 1.098 215 I CB 1.387 39.598 38.000 0.353 0.000 1.266 215 I HN 0.690 nan 8.210 nan 0.000 0.434 216 L N 4.931 126.282 121.223 0.213 0.000 2.425 216 L HA 0.293 4.631 4.340 -0.003 0.000 0.215 216 L C 0.646 177.541 176.870 0.041 0.000 1.065 216 L CA 0.838 55.732 54.840 0.090 0.000 0.842 216 L CB 0.043 42.128 42.059 0.043 0.000 1.033 216 L HN 0.554 nan 8.230 nan 0.000 0.474 217 K N -0.185 120.255 120.400 0.067 0.000 2.578 217 K HA 0.492 4.810 4.320 -0.003 0.000 0.269 217 K C -1.866 174.689 176.600 -0.075 0.000 0.941 217 K CA -0.517 55.738 56.287 -0.053 0.000 0.847 217 K CB 1.773 34.210 32.500 -0.105 0.000 1.397 217 K HN -0.206 nan 8.250 nan 0.000 0.422 218 M N 3.817 123.257 119.600 -0.266 0.000 2.277 218 M HA 0.406 4.884 4.480 -0.003 0.000 0.282 218 M C -2.120 173.904 176.300 -0.460 0.000 1.074 218 M CA -0.361 54.642 55.300 -0.495 0.000 0.954 218 M CB 1.874 33.973 32.600 -0.835 0.000 1.672 218 M HN 0.666 nan 8.290 nan 0.000 0.471 219 K N 3.901 124.012 120.400 -0.482 0.000 2.371 219 K HA 0.697 5.014 4.320 -0.003 0.000 0.251 219 K C -1.386 175.004 176.600 -0.349 0.000 0.934 219 K CA -0.791 55.194 56.287 -0.504 0.000 0.798 219 K CB 3.450 35.490 32.500 -0.766 0.000 1.204 219 K HN 0.736 nan 8.250 nan 0.000 0.427 220 L N 2.833 123.893 121.223 -0.272 0.000 2.329 220 L HA 0.514 4.852 4.340 -0.003 0.000 0.279 220 L C -1.622 175.127 176.870 -0.203 0.000 1.014 220 L CA -0.542 54.178 54.840 -0.200 0.000 0.814 220 L CB 0.745 42.657 42.059 -0.246 0.000 1.257 220 L HN 0.567 nan 8.230 nan 0.000 0.424 221 Y N 2.443 122.721 120.300 -0.037 0.000 2.409 221 Y HA 0.297 4.845 4.550 -0.004 0.000 0.339 221 Y C 0.315 176.219 175.900 0.006 0.000 1.033 221 Y CA -0.833 57.289 58.100 0.038 0.000 1.094 221 Y CB 1.485 39.973 38.460 0.047 0.000 1.210 221 Y HN 0.533 nan 8.280 nan 0.000 0.456 222 D N 2.403 122.927 120.400 0.207 0.000 2.504 222 D HA 0.243 4.881 4.640 -0.003 0.000 0.243 222 D C 0.479 176.869 176.300 0.151 0.000 1.203 222 D CA 0.392 54.510 54.000 0.196 0.000 0.847 222 D CB 0.035 40.941 40.800 0.178 0.000 0.973 222 D HN 0.829 nan 8.370 nan 0.000 0.490 223 G N -1.277 107.603 108.800 0.134 0.000 2.428 223 G HA2 0.290 4.248 3.960 -0.003 0.000 0.304 223 G HA3 0.290 4.248 3.960 -0.003 0.000 0.304 223 G C -1.184 173.735 174.900 0.032 0.000 1.303 223 G CA -0.639 44.504 45.100 0.071 0.000 0.825 223 G HN -0.017 nan 8.290 nan 0.000 0.484 224 V N 0.877 120.785 119.914 -0.010 0.000 2.649 224 V HA 0.397 4.515 4.120 -0.003 0.000 0.292 224 V C 0.775 176.817 176.094 -0.087 0.000 1.055 224 V CA -0.183 62.087 62.300 -0.049 0.000 1.023 224 V CB 1.070 32.866 31.823 -0.045 0.000 0.992 224 V HN 0.543 nan 8.190 nan 0.000 0.480 225 I N 0.000 120.478 120.570 -0.153 0.000 2.984 225 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 225 I CA 0.000 61.185 61.300 -0.191 0.000 1.566 225 I CB 0.000 37.809 38.000 -0.319 0.000 1.214 225 I HN 0.000 nan 8.210 nan 0.000 0.494