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 3ix4_1_D DATA FIRST_RESID 3 DATA SEQUENCE LVDGFLELER SSGKLEWSAI LQKMASDLGF SKILFGLLPK DSQDYENAFI DATA SEQUENCE VGNYPAAWRE HYDRAGYARV DPTVSHCTQS VLPIFWEPSI YQTRKQHEFF DATA SEQUENCE EEASAAGLVY GLTMPLHGAR GELGALSLSV EAENRAEANR FMESVLPTLW DATA SEQUENCE MLKDYALQSG AGLAFE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.685 176.870 -0.309 0.000 1.165 3 L CA 0.000 54.766 54.840 -0.124 0.000 0.813 3 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 4 V N 0.731 120.488 119.914 -0.262 0.000 2.332 4 V HA -0.298 3.821 4.120 -0.002 0.000 0.248 4 V C 2.113 178.156 176.094 -0.086 0.000 1.055 4 V CA 2.474 64.637 62.300 -0.228 0.000 1.038 4 V CB -0.613 31.180 31.823 -0.050 0.000 0.651 4 V HN 0.664 nan 8.190 nan 0.000 0.450 5 D N 0.425 120.784 120.400 -0.068 0.000 2.228 5 D HA -0.118 4.521 4.640 -0.002 0.000 0.203 5 D C 1.676 177.931 176.300 -0.075 0.000 0.988 5 D CA 1.632 55.602 54.000 -0.051 0.000 0.864 5 D CB -0.206 40.569 40.800 -0.042 0.000 0.928 5 D HN 0.456 nan 8.370 nan 0.000 0.469 6 G N -2.202 106.540 108.800 -0.096 0.000 3.829 6 G HA2 0.037 3.996 3.960 -0.002 0.000 0.279 6 G HA3 0.037 3.996 3.960 -0.002 0.000 0.279 6 G C 0.619 175.445 174.900 -0.123 0.000 1.008 6 G CA -0.090 44.941 45.100 -0.115 0.000 0.840 6 G HN 0.188 nan 8.290 nan 0.000 0.474 7 F N 1.820 121.600 119.950 -0.284 0.000 2.379 7 F HA -0.413 4.113 4.527 -0.002 0.000 0.267 7 F C 2.378 178.110 175.800 -0.114 0.000 1.168 7 F CA 2.500 60.360 58.000 -0.234 0.000 1.513 7 F CB -0.575 38.173 39.000 -0.421 0.000 0.811 7 F HN 0.119 nan 8.300 nan 0.000 0.507 8 L N -0.708 120.355 121.223 -0.266 0.000 2.083 8 L HA -0.217 4.122 4.340 -0.002 0.000 0.209 8 L C 2.426 179.153 176.870 -0.237 0.000 1.083 8 L CA 1.733 56.395 54.840 -0.297 0.000 0.752 8 L CB -0.742 41.247 42.059 -0.117 0.000 0.899 8 L HN 0.372 nan 8.230 nan 0.000 0.433 9 E N 0.222 120.315 120.200 -0.179 0.000 2.051 9 E HA -0.218 4.131 4.350 -0.002 0.000 0.192 9 E C 2.369 178.870 176.600 -0.165 0.000 0.991 9 E CA 1.148 57.460 56.400 -0.145 0.000 0.799 9 E CB -0.134 29.490 29.700 -0.126 0.000 0.748 9 E HN 0.457 nan 8.360 nan 0.000 0.449 10 L N 1.181 122.263 121.223 -0.235 0.000 2.012 10 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 10 L C 2.499 179.351 176.870 -0.031 0.000 1.073 10 L CA 1.105 55.802 54.840 -0.239 0.000 0.748 10 L CB -0.427 41.422 42.059 -0.351 0.000 0.891 10 L HN 0.089 nan 8.230 nan 0.000 0.431 11 E N 0.117 120.187 120.200 -0.217 0.000 2.110 11 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 11 E C 2.167 178.714 176.600 -0.089 0.000 0.988 11 E CA 1.008 57.292 56.400 -0.194 0.000 0.804 11 E CB -0.085 29.358 29.700 -0.429 0.000 0.745 11 E HN 0.461 nan 8.360 nan 0.000 0.458 12 R N 1.044 121.489 120.500 -0.092 0.000 2.300 12 R HA 0.078 4.417 4.340 -0.002 0.000 0.199 12 R C 1.072 177.363 176.300 -0.015 0.000 0.920 12 R CA 0.074 56.142 56.100 -0.052 0.000 1.046 12 R CB -0.132 30.131 30.300 -0.062 0.000 0.984 12 R HN 0.036 nan 8.270 nan 0.000 0.493 13 S N 1.487 117.196 115.700 0.016 0.000 2.560 13 S HA 0.039 4.508 4.470 -0.002 0.000 0.284 13 S C 0.524 175.156 174.600 0.053 0.000 1.327 13 S CA -0.544 57.686 58.200 0.050 0.000 1.055 13 S CB 1.056 64.326 63.200 0.117 0.000 0.868 13 S HN 0.236 nan 8.310 nan 0.000 0.506 14 S N 2.004 117.728 115.700 0.040 0.000 2.592 14 S HA 0.644 5.113 4.470 -0.002 0.000 0.305 14 S C 0.676 175.302 174.600 0.044 0.000 1.118 14 S CA -0.194 58.024 58.200 0.029 0.000 1.075 14 S CB -0.740 62.470 63.200 0.017 0.000 1.107 14 S HN 2.187 nan 8.310 nan 0.000 0.503 15 G N 2.528 111.355 108.800 0.046 0.000 2.663 15 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.686 15 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.686 15 G C 0.168 175.124 174.900 0.092 0.000 1.288 15 G CA -0.234 44.892 45.100 0.044 0.000 0.836 15 G HN 0.635 nan 8.290 nan 0.000 0.584 16 K N -0.365 120.082 120.400 0.078 0.000 2.097 16 K HA -0.063 4.256 4.320 -0.002 0.000 0.206 16 K C 2.685 179.378 176.600 0.154 0.000 1.049 16 K CA 1.969 58.330 56.287 0.124 0.000 0.933 16 K CB -0.195 32.365 32.500 0.100 0.000 0.717 16 K HN 0.503 nan 8.250 nan 0.000 0.442 17 L N 1.885 123.167 121.223 0.098 0.000 1.989 17 L HA -0.206 4.133 4.340 -0.002 0.000 0.211 17 L C 2.277 179.204 176.870 0.095 0.000 1.071 17 L CA 2.035 56.923 54.840 0.081 0.000 0.749 17 L CB -0.580 41.510 42.059 0.051 0.000 0.890 17 L HN 0.272 nan 8.230 nan 0.000 0.431 18 E N -1.594 118.663 120.200 0.095 0.000 2.077 18 E HA -0.305 4.044 4.350 -0.002 0.000 0.193 18 E C 2.075 178.737 176.600 0.103 0.000 0.989 18 E CA 1.520 57.966 56.400 0.076 0.000 0.800 18 E CB -0.491 29.244 29.700 0.059 0.000 0.746 18 E HN 0.629 nan 8.360 nan 0.000 0.452 19 W N 1.545 122.826 121.300 -0.032 0.000 2.335 19 W HA -0.274 4.386 4.660 -0.001 0.000 0.311 19 W C 2.790 179.275 176.519 -0.057 0.000 1.213 19 W CA 2.816 60.131 57.345 -0.050 0.000 1.274 19 W CB -0.412 29.021 29.460 -0.045 0.000 1.148 19 W HN 0.200 nan 8.180 nan 0.000 0.498 20 S N 0.276 116.164 115.700 0.312 0.000 2.370 20 S HA -0.228 4.241 4.470 -0.002 0.000 0.226 20 S C 1.976 176.582 174.600 0.010 0.000 1.033 20 S CA 1.625 59.921 58.200 0.160 0.000 1.011 20 S CB -1.264 62.026 63.200 0.150 0.000 0.852 20 S HN 0.327 nan 8.310 nan 0.000 0.457 21 A N 1.947 124.774 122.820 0.012 0.000 1.902 21 A HA 0.059 4.378 4.320 -0.002 0.000 0.217 21 A C 2.254 179.798 177.584 -0.066 0.000 1.181 21 A CA 1.561 53.589 52.037 -0.015 0.000 0.623 21 A CB -0.865 18.135 19.000 -0.000 0.000 0.818 21 A HN 0.596 nan 8.150 nan 0.000 0.443 22 I N -1.036 119.459 120.570 -0.125 0.000 2.179 22 I HA -0.221 3.949 4.170 -0.002 0.000 0.242 22 I C 2.423 178.399 176.117 -0.234 0.000 1.088 22 I CA 1.232 62.421 61.300 -0.185 0.000 1.357 22 I CB -0.289 37.558 38.000 -0.254 0.000 1.051 22 I HN 0.381 nan 8.210 nan 0.000 0.409 23 L N 0.567 121.569 121.223 -0.368 0.000 2.046 23 L HA -0.250 4.089 4.340 -0.002 0.000 0.208 23 L C 2.514 179.296 176.870 -0.146 0.000 1.077 23 L CA 1.889 56.512 54.840 -0.361 0.000 0.747 23 L CB -0.668 41.038 42.059 -0.588 0.000 0.896 23 L HN 0.234 nan 8.230 nan 0.000 0.432 24 Q N -0.664 119.085 119.800 -0.084 0.000 2.096 24 Q HA -0.284 4.055 4.340 -0.002 0.000 0.204 24 Q C 2.274 178.281 176.000 0.012 0.000 0.982 24 Q CA 2.110 57.911 55.803 -0.003 0.000 0.850 24 Q CB -0.210 28.540 28.738 0.021 0.000 0.901 24 Q HN 0.503 nan 8.270 nan 0.000 0.422 25 K N 0.510 120.900 120.400 -0.016 0.000 2.057 25 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 25 K C 2.039 178.645 176.600 0.010 0.000 1.050 25 K CA 1.012 57.298 56.287 -0.001 0.000 0.935 25 K CB 0.040 32.529 32.500 -0.019 0.000 0.715 25 K HN 0.125 nan 8.250 nan 0.000 0.439 26 M N 0.349 119.938 119.600 -0.017 0.000 2.082 26 M HA -0.200 4.279 4.480 -0.002 0.000 0.258 26 M C 2.373 178.718 176.300 0.074 0.000 1.069 26 M CA 1.941 57.244 55.300 0.005 0.000 1.102 26 M CB -0.375 32.201 32.600 -0.040 0.000 1.336 26 M HN 0.307 nan 8.290 nan 0.000 0.404 27 A N -0.886 121.984 122.820 0.084 0.000 1.898 27 A HA -0.159 4.160 4.320 -0.002 0.000 0.216 27 A C 2.258 179.997 177.584 0.258 0.000 1.181 27 A CA 2.133 54.284 52.037 0.190 0.000 0.620 27 A CB -0.896 18.185 19.000 0.135 0.000 0.819 27 A HN 0.464 nan 8.150 nan 0.000 0.442 28 S N -0.240 115.553 115.700 0.155 0.000 2.356 28 S HA -0.185 4.284 4.470 -0.002 0.000 0.223 28 S C 1.657 176.315 174.600 0.096 0.000 1.032 28 S CA 1.703 59.974 58.200 0.118 0.000 1.005 28 S CB -0.530 62.713 63.200 0.071 0.000 0.867 28 S HN 0.548 nan 8.310 nan 0.000 0.449 29 D N 0.872 121.323 120.400 0.085 0.000 2.182 29 D HA -0.063 4.576 4.640 -0.002 0.000 0.201 29 D C 1.701 178.064 176.300 0.105 0.000 0.986 29 D CA 0.613 54.656 54.000 0.071 0.000 0.847 29 D CB -0.357 40.474 40.800 0.052 0.000 0.942 29 D HN 0.317 nan 8.370 nan 0.000 0.467 30 L N -0.844 120.479 121.223 0.168 0.000 2.313 30 L HA 0.165 4.504 4.340 -0.002 0.000 0.214 30 L C 1.584 178.610 176.870 0.259 0.000 1.119 30 L CA 1.517 56.493 54.840 0.226 0.000 0.809 30 L CB 0.068 42.326 42.059 0.332 0.000 0.933 30 L HN 0.229 nan 8.230 nan 0.000 0.449 31 G N -2.731 106.167 108.800 0.163 0.000 2.227 31 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.168 31 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.168 31 G C 0.035 174.731 174.900 -0.340 0.000 1.006 31 G CA -0.307 44.735 45.100 -0.096 0.000 0.684 31 G HN 0.123 nan 8.290 nan 0.000 0.489 32 F N 2.190 122.209 119.950 0.114 0.000 2.404 32 F HA 0.510 5.037 4.527 -0.000 0.000 0.354 32 F C 1.625 177.455 175.800 0.050 0.000 1.122 32 F CA 0.007 58.053 58.000 0.078 0.000 1.080 32 F CB 1.959 41.039 39.000 0.133 0.000 1.131 32 F HN 0.097 nan 8.300 nan 0.000 0.471 33 S N 1.385 117.191 115.700 0.176 0.000 2.446 33 S HA 0.134 4.603 4.470 -0.002 0.000 0.225 33 S C 0.506 175.204 174.600 0.164 0.000 1.016 33 S CA 0.344 58.617 58.200 0.122 0.000 0.943 33 S CB 0.064 63.296 63.200 0.053 0.000 0.786 33 S HN 0.340 nan 8.310 nan 0.000 0.508 34 K N 1.570 122.105 120.400 0.226 0.000 2.378 34 K HA 0.618 4.937 4.320 -0.002 0.000 0.252 34 K C -0.600 176.228 176.600 0.379 0.000 0.931 34 K CA -0.618 55.846 56.287 0.294 0.000 0.794 34 K CB 2.113 34.778 32.500 0.274 0.000 1.181 34 K HN 0.544 nan 8.250 nan 0.000 0.425 35 I N -0.772 119.997 120.570 0.332 0.000 2.865 35 I HA 0.632 4.801 4.170 -0.002 0.000 0.302 35 I C -1.335 174.725 176.117 -0.095 0.000 1.140 35 I CA -1.309 60.103 61.300 0.186 0.000 1.021 35 I CB 2.386 40.441 38.000 0.092 0.000 1.233 35 I HN 0.491 nan 8.210 nan 0.000 0.427 36 L N 4.488 125.529 121.223 -0.303 0.000 2.438 36 L HA 0.580 4.919 4.340 -0.002 0.000 0.270 36 L C -1.915 174.908 176.870 -0.078 0.000 0.972 36 L CA -0.557 54.021 54.840 -0.437 0.000 0.831 36 L CB 1.999 43.430 42.059 -1.047 0.000 1.273 36 L HN 0.725 nan 8.230 nan 0.000 0.405 37 F N 4.493 124.380 119.950 -0.106 0.000 2.402 37 F HA 0.792 5.318 4.527 -0.002 0.000 0.355 37 F C 0.146 175.935 175.800 -0.018 0.000 1.123 37 F CA -0.367 57.641 58.000 0.013 0.000 1.021 37 F CB 1.436 40.544 39.000 0.181 0.000 1.160 37 F HN 0.433 nan 8.300 nan 0.000 0.451 38 G N 6.470 115.029 108.800 -0.402 0.000 2.513 38 G HA2 0.642 4.601 3.960 -0.002 0.000 0.317 38 G HA3 0.642 4.601 3.960 -0.002 0.000 0.317 38 G C -2.453 172.246 174.900 -0.335 0.000 1.277 38 G CA -0.683 44.269 45.100 -0.248 0.000 0.955 38 G HN 0.657 nan 8.290 nan 0.000 0.484 39 L N 1.347 122.535 121.223 -0.058 0.000 2.455 39 L HA 0.693 5.032 4.340 -0.002 0.000 0.264 39 L C -1.072 175.940 176.870 0.238 0.000 0.968 39 L CA -0.564 54.296 54.840 0.033 0.000 0.827 39 L CB 2.101 44.203 42.059 0.073 0.000 1.317 39 L HN 0.485 nan 8.230 nan 0.000 0.407 40 L N 5.607 126.954 121.223 0.206 0.000 2.341 40 L HA 0.721 5.060 4.340 -0.002 0.000 0.267 40 L C -2.201 174.691 176.870 0.037 0.000 1.009 40 L CA -1.751 53.193 54.840 0.173 0.000 0.819 40 L CB 2.442 44.482 42.059 -0.032 0.000 1.323 40 L HN 0.467 nan 8.230 nan 0.000 0.425 41 P HA 0.049 nan 4.420 nan 0.000 0.274 41 P C -1.088 176.016 177.300 -0.327 0.000 1.256 41 P CA -0.624 62.042 63.100 -0.722 0.000 0.795 41 P CB 0.683 31.864 31.700 -0.864 0.000 1.038 42 K N 0.863 121.093 120.400 -0.284 0.000 2.524 42 K HA -0.105 4.214 4.320 -0.002 0.000 0.279 42 K C -0.020 176.497 176.600 -0.139 0.000 0.993 42 K CA 0.694 56.886 56.287 -0.157 0.000 1.030 42 K CB -0.496 31.927 32.500 -0.128 0.000 0.891 42 K HN 0.427 nan 8.250 nan 0.000 0.488 43 D N 0.669 121.010 120.400 -0.097 0.000 3.041 43 D HA -0.160 4.479 4.640 -0.002 0.000 0.220 43 D C -0.794 175.445 176.300 -0.103 0.000 1.157 43 D CA 1.098 55.047 54.000 -0.085 0.000 0.876 43 D CB -1.189 39.566 40.800 -0.075 0.000 1.107 43 D HN 0.394 nan 8.370 nan 0.000 0.422 44 S N -0.766 114.855 115.700 -0.131 0.000 2.509 44 S HA 0.480 4.949 4.470 -0.002 0.000 0.297 44 S C 0.620 175.078 174.600 -0.237 0.000 1.118 44 S CA -0.312 57.792 58.200 -0.161 0.000 1.074 44 S CB 1.634 64.737 63.200 -0.161 0.000 1.038 44 S HN 0.113 nan 8.310 nan 0.000 0.498 45 Q N 1.693 121.331 119.800 -0.270 0.000 2.135 45 Q HA 0.186 4.525 4.340 -0.002 0.000 0.222 45 Q C -1.005 174.676 176.000 -0.532 0.000 0.808 45 Q CA -0.148 55.387 55.803 -0.447 0.000 1.049 45 Q CB 0.609 29.239 28.738 -0.180 0.000 1.168 45 Q HN 0.588 nan 8.270 nan 0.000 0.483 46 D N -0.205 119.978 120.400 -0.361 0.000 2.713 46 D HA 0.016 4.655 4.640 -0.002 0.000 0.229 46 D C 0.249 176.463 176.300 -0.143 0.000 1.136 46 D CA -0.110 53.782 54.000 -0.180 0.000 1.010 46 D CB -0.192 40.553 40.800 -0.091 0.000 1.084 46 D HN 0.208 nan 8.370 nan 0.000 0.495 47 Y N 0.546 120.866 120.300 0.034 0.000 2.256 47 Y HA -0.188 4.361 4.550 -0.002 0.000 0.288 47 Y C 1.880 177.810 175.900 0.050 0.000 1.155 47 Y CA 0.854 58.984 58.100 0.049 0.000 1.203 47 Y CB 0.015 38.522 38.460 0.077 0.000 0.980 47 Y HN 0.244 nan 8.280 nan 0.000 0.530 48 E N -0.465 119.840 120.200 0.176 0.000 2.409 48 E HA -0.099 4.250 4.350 -0.002 0.000 0.198 48 E C 0.607 177.246 176.600 0.066 0.000 1.024 48 E CA 0.766 57.231 56.400 0.108 0.000 0.861 48 E CB -0.156 29.587 29.700 0.071 0.000 0.788 48 E HN 0.391 nan 8.360 nan 0.000 0.521 49 N N -0.018 118.717 118.700 0.059 0.000 2.291 49 N HA 0.235 4.974 4.740 -0.002 0.000 0.244 49 N C -0.555 174.999 175.510 0.075 0.000 1.216 49 N CA 0.065 53.146 53.050 0.051 0.000 0.879 49 N CB 0.855 39.364 38.487 0.037 0.000 1.167 49 N HN 0.069 nan 8.380 nan 0.000 0.515 50 A N 0.622 123.491 122.820 0.082 0.000 2.448 50 A HA 0.188 4.507 4.320 -0.002 0.000 0.239 50 A C -0.143 177.518 177.584 0.129 0.000 1.080 50 A CA -0.213 51.893 52.037 0.114 0.000 0.779 50 A CB -0.019 19.044 19.000 0.106 0.000 1.026 50 A HN 0.298 nan 8.150 nan 0.000 0.499 51 F N 2.025 121.984 119.950 0.014 0.000 2.471 51 F HA 0.524 5.050 4.527 -0.002 0.000 0.365 51 F C -0.269 175.525 175.800 -0.010 0.000 1.095 51 F CA -0.261 57.715 58.000 -0.039 0.000 1.174 51 F CB 0.040 38.947 39.000 -0.154 0.000 1.105 51 F HN 0.334 nan 8.300 nan 0.000 0.535 52 I N 6.998 127.252 120.570 -0.527 0.000 2.465 52 I HA 0.442 4.611 4.170 -0.002 0.000 0.291 52 I C -1.081 174.757 176.117 -0.464 0.000 1.014 52 I CA -1.035 60.048 61.300 -0.363 0.000 1.093 52 I CB 1.938 39.820 38.000 -0.198 0.000 1.267 52 I HN 0.252 nan 8.210 nan 0.000 0.431 53 V N 4.469 124.265 119.914 -0.196 0.000 2.735 53 V HA 0.989 5.108 4.120 -0.002 0.000 0.310 53 V C 0.256 176.362 176.094 0.020 0.000 1.061 53 V CA -0.149 62.111 62.300 -0.067 0.000 0.913 53 V CB 1.701 33.605 31.823 0.137 0.000 1.005 53 V HN 1.073 nan 8.190 nan 0.000 0.428 54 G N 3.756 112.569 108.800 0.022 0.000 2.340 54 G HA2 0.083 4.042 3.960 -0.002 0.000 0.282 54 G HA3 0.083 4.042 3.960 -0.002 0.000 0.282 54 G C -0.753 174.189 174.900 0.071 0.000 1.312 54 G CA -0.074 45.050 45.100 0.039 0.000 0.942 54 G HN 0.976 nan 8.290 nan 0.000 0.495 55 N N -1.035 117.745 118.700 0.133 0.000 2.291 55 N HA 0.184 4.923 4.740 -0.002 0.000 0.244 55 N C -0.091 175.595 175.510 0.293 0.000 1.216 55 N CA -0.540 52.614 53.050 0.174 0.000 0.879 55 N CB -0.067 38.502 38.487 0.137 0.000 1.167 55 N HN 0.639 nan 8.380 nan 0.000 0.515 56 Y N 1.341 121.716 120.300 0.125 0.000 2.805 56 Y HA 0.046 4.595 4.550 -0.002 0.000 0.337 56 Y C -1.452 174.545 175.900 0.160 0.000 1.252 56 Y CA -1.651 56.553 58.100 0.173 0.000 1.515 56 Y CB 0.319 38.929 38.460 0.250 0.000 1.305 56 Y HN -0.019 nan 8.280 nan 0.000 0.600 57 P HA -0.093 nan 4.420 nan 0.000 0.262 57 P C -0.162 177.281 177.300 0.239 0.000 1.182 57 P CA 0.487 63.706 63.100 0.197 0.000 0.761 57 P CB 0.851 32.634 31.700 0.140 0.000 0.795 58 A N 4.727 127.643 122.820 0.160 0.000 1.908 58 A HA -0.210 4.109 4.320 -0.002 0.000 0.218 58 A C 2.130 179.794 177.584 0.133 0.000 1.181 58 A CA 2.168 54.281 52.037 0.128 0.000 0.627 58 A CB -1.464 17.585 19.000 0.082 0.000 0.818 58 A HN 0.547 nan 8.150 nan 0.000 0.445 59 A N -1.410 121.495 122.820 0.142 0.000 1.972 59 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 59 A C 2.079 179.802 177.584 0.231 0.000 1.169 59 A CA 1.276 53.397 52.037 0.140 0.000 0.635 59 A CB -0.824 18.240 19.000 0.106 0.000 0.810 59 A HN 0.893 nan 8.150 nan 0.000 0.446 60 W N 0.811 122.168 121.300 0.096 0.000 2.379 60 W HA -0.170 4.490 4.660 -0.001 0.000 0.307 60 W C 2.172 178.825 176.519 0.224 0.000 1.200 60 W CA 1.443 58.879 57.345 0.151 0.000 1.297 60 W CB -0.251 29.246 29.460 0.062 0.000 1.140 60 W HN 0.302 nan 8.180 nan 0.000 0.507 61 R N 0.445 120.958 120.500 0.022 0.000 2.091 61 R HA -0.205 4.134 4.340 -0.002 0.000 0.238 61 R C 2.137 178.391 176.300 -0.076 0.000 1.136 61 R CA 2.256 58.298 56.100 -0.097 0.000 0.959 61 R CB -0.557 29.760 30.300 0.028 0.000 0.856 61 R HN 0.312 nan 8.270 nan 0.000 0.437 62 E N -0.822 119.379 120.200 0.001 0.000 2.077 62 E HA -0.227 4.122 4.350 -0.002 0.000 0.193 62 E C 1.909 178.510 176.600 0.001 0.000 0.989 62 E CA 1.263 57.669 56.400 0.011 0.000 0.800 62 E CB -0.160 29.563 29.700 0.039 0.000 0.746 62 E HN 0.373 nan 8.360 nan 0.000 0.452 63 H N -0.026 118.975 119.070 -0.115 0.000 2.321 63 H HA -0.197 4.358 4.556 -0.002 0.000 0.300 63 H C 1.816 176.941 175.328 -0.337 0.000 1.087 63 H CA 1.870 57.813 56.048 -0.174 0.000 1.319 63 H CB -0.496 29.232 29.762 -0.057 0.000 1.379 63 H HN 0.261 nan 8.280 nan 0.000 0.501 64 Y N 0.910 120.813 120.300 -0.662 0.000 2.165 64 Y HA -0.248 4.301 4.550 -0.002 0.000 0.286 64 Y C 2.027 177.680 175.900 -0.411 0.000 1.155 64 Y CA 2.017 59.746 58.100 -0.619 0.000 1.164 64 Y CB -0.105 38.001 38.460 -0.590 0.000 0.978 64 Y HN 0.280 nan 8.280 nan 0.000 0.513 65 D N -0.359 120.025 120.400 -0.028 0.000 2.097 65 D HA -0.168 4.471 4.640 -0.002 0.000 0.197 65 D C 2.230 178.447 176.300 -0.139 0.000 0.984 65 D CA 1.395 55.381 54.000 -0.023 0.000 0.826 65 D CB -0.397 40.408 40.800 0.008 0.000 0.973 65 D HN 0.315 nan 8.370 nan 0.000 0.460 66 R N 0.509 120.910 120.500 -0.165 0.000 2.096 66 R HA -0.028 4.311 4.340 -0.002 0.000 0.235 66 R C 1.795 177.938 176.300 -0.262 0.000 1.127 66 R CA 1.419 57.428 56.100 -0.153 0.000 0.968 66 R CB -0.085 30.173 30.300 -0.071 0.000 0.861 66 R HN 0.082 nan 8.270 nan 0.000 0.440 67 A N -0.225 122.279 122.820 -0.527 0.000 2.238 67 A HA 0.202 4.521 4.320 -0.002 0.000 0.208 67 A C 1.224 178.452 177.584 -0.592 0.000 1.177 67 A CA 0.617 52.220 52.037 -0.724 0.000 0.804 67 A CB -0.285 17.787 19.000 -1.546 0.000 0.823 67 A HN 0.560 nan 8.150 nan 0.000 0.482 68 G N -1.516 107.021 108.800 -0.438 0.000 2.273 68 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.280 68 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.280 68 G C 0.400 175.122 174.900 -0.295 0.000 1.047 68 G CA 0.542 45.480 45.100 -0.270 0.000 0.869 68 G HN 0.407 nan 8.290 nan 0.000 0.502 69 Y N -0.483 119.437 120.300 -0.633 0.000 2.483 69 Y HA 0.094 4.643 4.550 -0.002 0.000 0.291 69 Y C 2.892 178.266 175.900 -0.878 0.000 1.143 69 Y CA 0.779 58.344 58.100 -0.891 0.000 1.289 69 Y CB -0.689 36.998 38.460 -1.288 0.000 0.983 69 Y HN 0.539 nan 8.280 nan 0.000 0.556 70 A N 0.212 122.754 122.820 -0.463 0.000 2.076 70 A HA -0.204 4.115 4.320 -0.002 0.000 0.220 70 A C 2.256 179.662 177.584 -0.296 0.000 1.160 70 A CA 1.391 53.255 52.037 -0.288 0.000 0.653 70 A CB -0.439 18.456 19.000 -0.176 0.000 0.801 70 A HN 0.429 nan 8.150 nan 0.000 0.455 71 R N -1.286 119.094 120.500 -0.199 0.000 2.297 71 R HA 0.158 4.497 4.340 -0.002 0.000 0.197 71 R C 1.112 177.320 176.300 -0.155 0.000 0.943 71 R CA 0.771 56.792 56.100 -0.131 0.000 1.038 71 R CB 0.141 30.402 30.300 -0.064 0.000 0.957 71 R HN 0.427 nan 8.270 nan 0.000 0.484 72 V N -0.244 119.522 119.914 -0.246 0.000 2.911 72 V HA -0.035 4.084 4.120 -0.002 0.000 0.237 72 V C 0.460 176.270 176.094 -0.474 0.000 1.156 72 V CA -0.010 62.122 62.300 -0.281 0.000 1.180 72 V CB 0.068 31.753 31.823 -0.230 0.000 0.932 72 V HN 0.138 nan 8.190 nan 0.000 0.483 73 D N 3.200 123.110 120.400 -0.816 0.000 2.554 73 D HA -0.043 4.596 4.640 -0.002 0.000 0.251 73 D C -1.264 174.807 176.300 -0.382 0.000 1.213 73 D CA -1.183 52.241 54.000 -0.961 0.000 0.900 73 D CB 1.430 41.788 40.800 -0.737 0.000 1.135 73 D HN 0.199 nan 8.370 nan 0.000 0.522 74 P HA -0.146 nan 4.420 nan 0.000 0.225 74 P C 1.192 178.456 177.300 -0.060 0.000 1.148 74 P CA 1.083 64.106 63.100 -0.128 0.000 0.779 74 P CB -0.130 31.477 31.700 -0.155 0.000 0.780 75 T N -3.072 111.460 114.554 -0.036 0.000 2.951 75 T HA -0.045 4.304 4.350 -0.002 0.000 0.268 75 T C 1.872 176.608 174.700 0.061 0.000 1.073 75 T CA 0.799 62.931 62.100 0.055 0.000 1.134 75 T CB -1.353 67.588 68.868 0.121 0.000 0.884 75 T HN -0.117 nan 8.240 nan 0.000 0.479 76 V N 2.974 122.866 119.914 -0.037 0.000 2.237 76 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 76 V C 3.248 179.325 176.094 -0.029 0.000 1.046 76 V CA 2.219 64.458 62.300 -0.102 0.000 1.007 76 V CB -1.295 30.340 31.823 -0.314 0.000 0.638 76 V HN 0.781 nan 8.190 nan 0.000 0.445 77 S N -0.316 115.368 115.700 -0.027 0.000 2.370 77 S HA -0.357 4.112 4.470 -0.002 0.000 0.226 77 S C 2.043 176.677 174.600 0.057 0.000 1.033 77 S CA 1.976 60.186 58.200 0.017 0.000 1.011 77 S CB -0.987 62.215 63.200 0.004 0.000 0.852 77 S HN 0.767 nan 8.310 nan 0.000 0.457 78 H N 0.904 119.973 119.070 -0.001 0.000 2.319 78 H HA -0.119 4.436 4.556 -0.001 0.000 0.299 78 H C 2.038 177.397 175.328 0.052 0.000 1.092 78 H CA 2.040 58.100 56.048 0.020 0.000 1.302 78 H CB -0.687 29.083 29.762 0.014 0.000 1.373 78 H HN 0.535 nan 8.280 nan 0.000 0.497 79 C N 0.849 120.187 119.300 0.063 0.000 2.411 79 C HA -0.125 4.334 4.460 -0.002 0.000 0.279 79 C C 3.022 178.087 174.990 0.125 0.000 1.288 79 C CA 1.660 60.710 59.018 0.053 0.000 1.764 79 C CB -1.274 26.495 27.740 0.048 0.000 1.974 79 C HN 0.827 nan 8.230 nan 0.000 0.498 80 T N -1.481 113.129 114.554 0.094 0.000 3.035 80 T HA -0.131 4.218 4.350 -0.002 0.000 0.268 80 T C 1.379 176.094 174.700 0.025 0.000 1.109 80 T CA 1.320 63.489 62.100 0.115 0.000 1.119 80 T CB -0.280 68.644 68.868 0.092 0.000 0.900 80 T HN 0.717 nan 8.240 nan 0.000 0.503 81 Q N -0.185 119.580 119.800 -0.059 0.000 2.316 81 Q HA 0.410 4.749 4.340 -0.002 0.000 0.235 81 Q C 0.502 176.398 176.000 -0.174 0.000 0.863 81 Q CA -0.135 55.602 55.803 -0.111 0.000 0.939 81 Q CB 0.937 29.619 28.738 -0.093 0.000 1.108 81 Q HN 0.414 nan 8.270 nan 0.000 0.522 82 S N -0.430 115.127 115.700 -0.238 0.000 2.564 82 S HA 0.327 4.796 4.470 -0.002 0.000 0.274 82 S C 0.114 174.682 174.600 -0.052 0.000 1.124 82 S CA -0.708 57.360 58.200 -0.220 0.000 0.869 82 S CB 1.916 64.855 63.200 -0.435 0.000 1.105 82 S HN 0.070 nan 8.310 nan 0.000 0.472 83 V N 1.791 121.714 119.914 0.016 0.000 3.621 83 V HA 0.517 4.636 4.120 -0.002 0.000 0.285 83 V C 0.167 176.318 176.094 0.095 0.000 1.346 83 V CA 0.124 62.495 62.300 0.119 0.000 1.104 83 V CB -0.827 31.073 31.823 0.128 0.000 0.913 83 V HN 0.575 nan 8.190 nan 0.000 0.432 84 L N 2.235 123.529 121.223 0.119 0.000 2.379 84 L HA 0.521 4.860 4.340 -0.002 0.000 0.269 84 L C -2.109 174.818 176.870 0.096 0.000 1.084 84 L CA -2.004 52.922 54.840 0.143 0.000 0.802 84 L CB 1.287 43.502 42.059 0.259 0.000 1.175 84 L HN 0.031 nan 8.230 nan 0.000 0.448 85 P HA 0.129 nan 4.420 nan 0.000 0.272 85 P C -0.890 176.255 177.300 -0.259 0.000 1.230 85 P CA -0.072 62.843 63.100 -0.310 0.000 0.788 85 P CB 1.363 32.682 31.700 -0.635 0.000 0.949 86 I N 1.978 122.321 120.570 -0.378 0.000 2.382 86 I HA 0.347 4.516 4.170 -0.002 0.000 0.286 86 I C -0.794 175.188 176.117 -0.226 0.000 1.002 86 I CA -1.195 59.879 61.300 -0.377 0.000 1.135 86 I CB 0.396 38.014 38.000 -0.637 0.000 1.288 86 I HN 0.052 nan 8.210 nan 0.000 0.448 87 F N 6.365 126.317 119.950 0.003 0.000 2.399 87 F HA 0.217 4.743 4.527 -0.002 0.000 0.342 87 F C -0.200 175.750 175.800 0.250 0.000 1.106 87 F CA -0.088 57.951 58.000 0.066 0.000 1.196 87 F CB 0.557 39.586 39.000 0.047 0.000 1.163 87 F HN 0.420 nan 8.300 nan 0.000 0.547 88 W N 3.986 125.451 121.300 0.274 0.000 2.081 88 W HA 0.262 4.921 4.660 -0.001 0.000 0.433 88 W C -0.140 176.551 176.519 0.287 0.000 0.876 88 W CA -0.823 56.683 57.345 0.268 0.000 1.631 88 W CB -1.023 28.643 29.460 0.343 0.000 1.757 88 W HN 0.380 nan 8.180 nan 0.000 0.298 89 E N 1.922 122.331 120.200 0.349 0.000 2.221 89 E HA 0.240 4.589 4.350 -0.002 0.000 0.268 89 E C -1.720 174.955 176.600 0.126 0.000 0.933 89 E CA -1.957 54.580 56.400 0.228 0.000 0.809 89 E CB 1.732 31.521 29.700 0.149 0.000 1.190 89 E HN -0.125 nan 8.360 nan 0.000 0.406 90 P HA -0.215 nan 4.420 nan 0.000 0.217 90 P C 1.432 178.757 177.300 0.042 0.000 1.148 90 P CA 1.677 64.791 63.100 0.023 0.000 0.828 90 P CB 0.148 31.836 31.700 -0.020 0.000 0.783 91 S N -0.219 115.485 115.700 0.007 0.000 2.442 91 S HA -0.162 4.307 4.470 -0.002 0.000 0.236 91 S C 1.869 176.426 174.600 -0.071 0.000 1.007 91 S CA 1.164 59.358 58.200 -0.011 0.000 0.965 91 S CB -1.615 61.585 63.200 0.001 0.000 0.773 91 S HN 0.362 nan 8.310 nan 0.000 0.504 92 I N -2.343 118.104 120.570 -0.206 0.000 2.928 92 I HA 0.203 4.372 4.170 -0.002 0.000 0.266 92 I C -0.202 175.674 176.117 -0.402 0.000 1.234 92 I CA -0.011 61.082 61.300 -0.345 0.000 1.483 92 I CB -0.397 37.331 38.000 -0.454 0.000 1.097 92 I HN 0.103 nan 8.210 nan 0.000 0.455 93 Y N 2.114 122.420 120.300 0.010 0.000 2.700 93 Y HA 0.417 4.966 4.550 -0.002 0.000 0.333 93 Y C 1.139 177.068 175.900 0.048 0.000 1.036 93 Y CA -0.554 57.566 58.100 0.033 0.000 1.287 93 Y CB 0.785 39.255 38.460 0.017 0.000 1.132 93 Y HN 0.088 nan 8.280 nan 0.000 0.510 94 Q N 0.836 120.717 119.800 0.134 0.000 2.287 94 Q HA 0.019 4.358 4.340 -0.002 0.000 0.201 94 Q C 0.951 177.005 176.000 0.091 0.000 0.946 94 Q CA 0.773 56.627 55.803 0.086 0.000 0.868 94 Q CB 0.357 29.119 28.738 0.040 0.000 0.967 94 Q HN 0.702 nan 8.270 nan 0.000 0.516 95 T N -1.874 112.736 114.554 0.093 0.000 2.849 95 T HA 0.188 4.537 4.350 -0.002 0.000 0.284 95 T C 0.793 175.563 174.700 0.117 0.000 1.004 95 T CA -0.657 61.491 62.100 0.080 0.000 1.021 95 T CB 1.648 70.552 68.868 0.059 0.000 1.013 95 T HN 0.124 nan 8.240 nan 0.000 0.527 96 R N 0.625 121.180 120.500 0.091 0.000 2.091 96 R HA -0.108 4.231 4.340 -0.002 0.000 0.238 96 R C 2.310 178.698 176.300 0.146 0.000 1.136 96 R CA 1.503 57.671 56.100 0.113 0.000 0.959 96 R CB -0.277 30.066 30.300 0.072 0.000 0.856 96 R HN 0.716 nan 8.270 nan 0.000 0.437 97 K N 0.224 120.691 120.400 0.112 0.000 2.020 97 K HA -0.236 4.083 4.320 -0.002 0.000 0.212 97 K C 2.274 178.946 176.600 0.121 0.000 1.050 97 K CA 2.185 58.537 56.287 0.108 0.000 0.929 97 K CB -0.129 32.413 32.500 0.070 0.000 0.714 97 K HN 0.388 nan 8.250 nan 0.000 0.443 98 Q N -0.691 119.191 119.800 0.136 0.000 2.119 98 Q HA -0.179 4.160 4.340 -0.002 0.000 0.201 98 Q C 2.214 178.381 176.000 0.279 0.000 0.972 98 Q CA 1.099 57.029 55.803 0.213 0.000 0.847 98 Q CB -0.166 28.706 28.738 0.224 0.000 0.903 98 Q HN 0.445 nan 8.270 nan 0.000 0.433 99 H N 0.779 119.945 119.070 0.160 0.000 2.353 99 H HA -0.104 4.451 4.556 -0.002 0.000 0.300 99 H C 1.545 176.930 175.328 0.094 0.000 1.090 99 H CA 1.246 57.362 56.048 0.114 0.000 1.327 99 H CB 0.579 30.394 29.762 0.088 0.000 1.383 99 H HN 0.189 nan 8.280 nan 0.000 0.508 100 E N 0.331 120.613 120.200 0.137 0.000 2.150 100 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 100 E C 2.123 178.697 176.600 -0.044 0.000 0.985 100 E CA 0.301 56.739 56.400 0.063 0.000 0.814 100 E CB -0.721 29.063 29.700 0.141 0.000 0.752 100 E HN 0.461 nan 8.360 nan 0.000 0.466 101 F N 1.305 121.123 119.950 -0.218 0.000 2.095 101 F HA -0.266 4.260 4.527 -0.001 0.000 0.298 101 F C 2.179 177.755 175.800 -0.374 0.000 1.104 101 F CA 1.455 59.199 58.000 -0.426 0.000 1.232 101 F CB -0.535 38.152 39.000 -0.523 0.000 0.987 101 F HN 0.044 nan 8.300 nan 0.000 0.475 102 F N 1.593 121.089 119.950 -0.757 0.000 2.126 102 F HA -0.184 4.342 4.527 -0.002 0.000 0.299 102 F C 2.258 177.566 175.800 -0.821 0.000 1.096 102 F CA 2.099 59.429 58.000 -1.116 0.000 1.255 102 F CB -0.665 37.423 39.000 -1.520 0.000 0.997 102 F HN -0.007 nan 8.300 nan 0.000 0.479 103 E N 0.628 120.329 120.200 -0.833 0.000 2.106 103 E HA -0.199 4.150 4.350 -0.002 0.000 0.192 103 E C 2.116 178.343 176.600 -0.621 0.000 0.984 103 E CA 1.668 57.622 56.400 -0.743 0.000 0.806 103 E CB -0.412 29.095 29.700 -0.321 0.000 0.750 103 E HN 0.661 nan 8.360 nan 0.000 0.458 104 E N 0.717 120.636 120.200 -0.467 0.000 2.107 104 E HA -0.046 4.303 4.350 -0.002 0.000 0.191 104 E C 2.048 178.212 176.600 -0.726 0.000 0.982 104 E CA 0.771 56.990 56.400 -0.302 0.000 0.809 104 E CB -0.054 29.748 29.700 0.171 0.000 0.756 104 E HN 0.179 nan 8.360 nan 0.000 0.459 105 A N 0.960 123.081 122.820 -1.165 0.000 1.902 105 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 105 A C 2.324 179.211 177.584 -1.162 0.000 1.181 105 A CA 1.668 52.711 52.037 -1.657 0.000 0.623 105 A CB -0.505 17.623 19.000 -1.453 0.000 0.818 105 A HN 0.116 nan 8.150 nan 0.000 0.443 106 S N -0.188 114.894 115.700 -1.031 0.000 2.368 106 S HA -0.062 4.407 4.470 -0.002 0.000 0.225 106 S C 2.291 176.534 174.600 -0.595 0.000 1.030 106 S CA 1.176 58.878 58.200 -0.830 0.000 0.999 106 S CB -0.482 62.108 63.200 -1.017 0.000 0.844 106 S HN 0.816 nan 8.310 nan 0.000 0.459 107 A N 1.227 123.719 122.820 -0.547 0.000 1.978 107 A HA 0.088 4.407 4.320 -0.002 0.000 0.220 107 A C 2.140 179.515 177.584 -0.348 0.000 1.170 107 A CA 1.607 53.423 52.037 -0.368 0.000 0.636 107 A CB -0.745 18.085 19.000 -0.284 0.000 0.810 107 A HN 0.523 nan 8.150 nan 0.000 0.448 108 A N -2.056 120.464 122.820 -0.500 0.000 2.238 108 A HA 0.407 4.726 4.320 -0.002 0.000 0.208 108 A C 1.767 179.111 177.584 -0.400 0.000 1.177 108 A CA 1.227 52.989 52.037 -0.458 0.000 0.804 108 A CB -0.816 17.738 19.000 -0.743 0.000 0.823 108 A HN 1.863 nan 8.150 nan 0.000 0.482 109 G N -1.601 106.966 108.800 -0.389 0.000 2.176 109 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.232 109 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.232 109 G C 0.046 174.779 174.900 -0.280 0.000 0.986 109 G CA 0.119 45.052 45.100 -0.277 0.000 0.643 109 G HN 0.503 nan 8.290 nan 0.000 0.522 110 L N 1.294 122.261 121.223 -0.427 0.000 2.417 110 L HA 0.594 4.933 4.340 -0.002 0.000 0.258 110 L C 1.361 178.069 176.870 -0.269 0.000 1.088 110 L CA -0.428 54.233 54.840 -0.299 0.000 0.975 110 L CB 1.280 43.010 42.059 -0.549 0.000 1.341 110 L HN 0.089 nan 8.230 nan 0.000 0.431 111 V N 2.051 121.862 119.914 -0.173 0.000 2.908 111 V HA 0.214 4.333 4.120 -0.002 0.000 0.240 111 V C 0.066 176.144 176.094 -0.026 0.000 1.117 111 V CA 0.506 62.624 62.300 -0.303 0.000 1.133 111 V CB 0.358 31.788 31.823 -0.655 0.000 0.857 111 V HN 0.457 nan 8.190 nan 0.000 0.478 112 Y N 0.252 120.766 120.300 0.356 0.000 2.377 112 Y HA 0.800 5.350 4.550 -0.001 0.000 0.339 112 Y C 0.604 176.565 175.900 0.102 0.000 1.011 112 Y CA 0.025 58.309 58.100 0.306 0.000 1.093 112 Y CB 1.928 40.490 38.460 0.169 0.000 1.201 112 Y HN 0.354 nan 8.280 nan 0.000 0.455 113 G N 1.729 110.500 108.800 -0.048 0.000 2.360 113 G HA2 0.439 4.398 3.960 -0.002 0.000 0.276 113 G HA3 0.439 4.398 3.960 -0.002 0.000 0.276 113 G C -2.093 172.096 174.900 -1.184 0.000 1.256 113 G CA -0.565 44.048 45.100 -0.812 0.000 0.890 113 G HN 0.869 nan 8.290 nan 0.000 0.486 114 L N -3.096 117.277 121.223 -1.417 0.000 2.671 114 L HA 0.955 5.294 4.340 -0.002 0.000 0.259 114 L C -1.163 175.449 176.870 -0.431 0.000 1.021 114 L CA -0.939 53.354 54.840 -0.911 0.000 0.871 114 L CB 1.896 43.477 42.059 -0.797 0.000 1.472 114 L HN 0.606 nan 8.230 nan 0.000 0.410 115 T N 2.743 117.235 114.554 -0.104 0.000 2.812 115 T HA 0.606 4.955 4.350 -0.002 0.000 0.282 115 T C -0.440 174.181 174.700 -0.133 0.000 0.990 115 T CA -0.464 61.662 62.100 0.044 0.000 0.960 115 T CB 1.418 70.460 68.868 0.290 0.000 0.948 115 T HN 0.444 nan 8.240 nan 0.000 0.438 116 M N 4.437 123.935 119.600 -0.171 0.000 2.080 116 M HA 0.349 4.828 4.480 -0.002 0.000 0.350 116 M C -2.582 173.634 176.300 -0.140 0.000 1.173 116 M CA -3.225 51.936 55.300 -0.233 0.000 1.052 116 M CB 0.567 32.983 32.600 -0.306 0.000 1.577 116 M HN 0.141 nan 8.290 nan 0.000 0.455 117 P HA 0.229 nan 4.420 nan 0.000 0.269 117 P C -0.856 176.329 177.300 -0.192 0.000 1.209 117 P CA -0.016 63.016 63.100 -0.112 0.000 0.776 117 P CB 0.490 32.195 31.700 0.009 0.000 0.876 118 L N 3.815 124.838 121.223 -0.334 0.000 2.333 118 L HA 0.442 4.781 4.340 -0.002 0.000 0.280 118 L C -0.155 176.409 176.870 -0.510 0.000 1.004 118 L CA -0.508 54.166 54.840 -0.277 0.000 0.820 118 L CB 1.129 43.074 42.059 -0.190 0.000 1.247 118 L HN 0.476 nan 8.230 nan 0.000 0.416 119 H N 1.562 120.638 119.070 0.010 0.000 2.860 119 H HA 0.437 4.992 4.556 -0.002 0.000 0.312 119 H C 0.357 175.703 175.328 0.031 0.000 0.995 119 H CA -0.389 55.668 56.048 0.015 0.000 1.311 119 H CB 1.750 31.514 29.762 0.004 0.000 1.478 119 H HN 0.738 nan 8.280 nan 0.000 0.508 120 G N 0.774 109.644 108.800 0.116 0.000 2.537 120 G HA2 0.365 4.325 3.960 -0.002 0.000 0.273 120 G HA3 0.365 4.325 3.960 -0.002 0.000 0.273 120 G C 0.958 175.909 174.900 0.086 0.000 1.189 120 G CA -0.136 45.026 45.100 0.103 0.000 0.881 120 G HN 0.723 nan 8.290 nan 0.000 0.535 121 A N 0.279 123.144 122.820 0.075 0.000 2.070 121 A HA -0.007 4.312 4.320 -0.002 0.000 0.220 121 A C 2.072 179.679 177.584 0.039 0.000 1.159 121 A CA 0.944 53.013 52.037 0.054 0.000 0.656 121 A CB -0.091 18.942 19.000 0.054 0.000 0.800 121 A HN 0.566 nan 8.150 nan 0.000 0.453 122 R N -1.666 118.856 120.500 0.038 0.000 2.609 122 R HA 0.325 4.664 4.340 -0.002 0.000 0.326 122 R C 0.971 177.262 176.300 -0.014 0.000 1.090 122 R CA 0.456 56.561 56.100 0.009 0.000 1.072 122 R CB 0.166 30.470 30.300 0.007 0.000 1.330 122 R HN 0.580 nan 8.270 nan 0.000 0.572 123 G N 1.023 109.827 108.800 0.008 0.000 2.176 123 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.253 123 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.253 123 G C -0.191 174.707 174.900 -0.003 0.000 0.979 123 G CA -0.199 44.901 45.100 0.001 0.000 0.641 123 G HN 0.364 nan 8.290 nan 0.000 0.530 124 E N -0.540 119.665 120.200 0.008 0.000 2.437 124 E HA 0.499 4.848 4.350 -0.002 0.000 0.263 124 E C 0.181 176.796 176.600 0.025 0.000 1.030 124 E CA 0.019 56.431 56.400 0.021 0.000 0.934 124 E CB 1.072 30.851 29.700 0.133 0.000 0.943 124 E HN 0.550 nan 8.360 nan 0.000 0.444 125 L N 1.686 122.908 121.223 -0.002 0.000 2.381 125 L HA 0.775 5.114 4.340 -0.002 0.000 0.274 125 L C -0.177 176.643 176.870 -0.083 0.000 0.988 125 L CA 0.079 54.883 54.840 -0.060 0.000 0.824 125 L CB 1.605 43.663 42.059 -0.001 0.000 1.263 125 L HN 0.523 nan 8.230 nan 0.000 0.410 126 G N 2.781 111.464 108.800 -0.195 0.000 2.706 126 G HA2 0.881 4.840 3.960 -0.002 0.000 0.307 126 G HA3 0.881 4.840 3.960 -0.002 0.000 0.307 126 G C -2.056 172.707 174.900 -0.228 0.000 1.307 126 G CA -0.251 44.725 45.100 -0.206 0.000 0.790 126 G HN 1.032 nan 8.290 nan 0.000 0.503 127 A N -0.976 121.689 122.820 -0.259 0.000 2.547 127 A HA 0.680 4.999 4.320 -0.002 0.000 0.297 127 A C -1.919 175.546 177.584 -0.200 0.000 1.056 127 A CA -0.498 51.434 52.037 -0.175 0.000 0.688 127 A CB 1.926 20.883 19.000 -0.072 0.000 1.282 127 A HN 1.592 nan 8.150 nan 0.000 0.400 128 L N 1.877 123.038 121.223 -0.103 0.000 2.294 128 L HA 0.692 5.031 4.340 -0.002 0.000 0.283 128 L C -0.393 176.464 176.870 -0.021 0.000 1.015 128 L CA 0.245 55.076 54.840 -0.015 0.000 0.831 128 L CB 1.344 43.439 42.059 0.061 0.000 1.217 128 L HN 0.529 nan 8.230 nan 0.000 0.420 129 S N 5.582 121.307 115.700 0.042 0.000 2.489 129 S HA 0.835 5.304 4.470 -0.002 0.000 0.291 129 S C -0.823 173.846 174.600 0.116 0.000 1.151 129 S CA -0.410 57.898 58.200 0.181 0.000 1.082 129 S CB 1.155 64.637 63.200 0.470 0.000 1.019 129 S HN 0.457 nan 8.310 nan 0.000 0.492 130 L N 2.001 123.181 121.223 -0.071 0.000 2.436 130 L HA 0.609 4.948 4.340 -0.002 0.000 0.268 130 L C -0.046 176.724 176.870 -0.168 0.000 0.974 130 L CA -0.301 54.432 54.840 -0.177 0.000 0.826 130 L CB 2.037 43.615 42.059 -0.802 0.000 1.291 130 L HN 0.564 nan 8.230 nan 0.000 0.406 131 S N 1.456 117.253 115.700 0.163 0.000 2.549 131 S HA 0.819 5.288 4.470 -0.002 0.000 0.297 131 S C -1.097 173.699 174.600 0.326 0.000 1.115 131 S CA -0.559 57.737 58.200 0.160 0.000 1.059 131 S CB 1.765 65.140 63.200 0.292 0.000 1.046 131 S HN 0.479 nan 8.310 nan 0.000 0.506 132 V N 4.103 124.164 119.914 0.245 0.000 2.540 132 V HA 0.529 4.648 4.120 -0.002 0.000 0.302 132 V C -0.698 175.444 176.094 0.079 0.000 1.035 132 V CA -0.688 61.657 62.300 0.074 0.000 0.873 132 V CB 1.719 33.494 31.823 -0.080 0.000 0.992 132 V HN 1.026 nan 8.190 nan 0.000 0.428 133 E N 5.183 125.367 120.200 -0.027 0.000 2.166 133 E HA 0.582 4.931 4.350 -0.002 0.000 0.279 133 E C -0.174 176.397 176.600 -0.049 0.000 1.095 133 E CA 0.070 56.473 56.400 0.006 0.000 0.888 133 E CB 1.253 30.931 29.700 -0.035 0.000 1.041 133 E HN 0.869 nan 8.360 nan 0.000 0.414 134 A N 3.112 125.966 122.820 0.056 0.000 2.469 134 A HA 0.309 4.628 4.320 -0.002 0.000 0.299 134 A C 0.583 178.163 177.584 -0.006 0.000 1.098 134 A CA -0.687 51.304 52.037 -0.077 0.000 0.737 134 A CB 1.245 20.084 19.000 -0.268 0.000 1.312 134 A HN 0.513 nan 8.150 nan 0.000 0.414 135 E N 0.843 121.007 120.200 -0.060 0.000 2.150 135 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 135 E C 0.247 176.849 176.600 0.003 0.000 0.985 135 E CA 1.446 57.839 56.400 -0.011 0.000 0.814 135 E CB -0.017 29.665 29.700 -0.029 0.000 0.752 135 E HN 0.780 nan 8.360 nan 0.000 0.466 136 N N -1.835 116.782 118.700 -0.140 0.000 3.020 136 N HA 0.130 4.869 4.740 -0.002 0.000 0.248 136 N C 0.519 175.722 175.510 -0.512 0.000 1.480 136 N CA -0.615 52.340 53.050 -0.158 0.000 0.874 136 N CB 1.465 39.930 38.487 -0.038 0.000 1.433 136 N HN -0.226 nan 8.380 nan 0.000 0.530 137 R N 0.169 120.482 120.500 -0.311 0.000 2.083 137 R HA -0.083 4.256 4.340 -0.002 0.000 0.237 137 R C 2.061 178.251 176.300 -0.182 0.000 1.137 137 R CA 2.295 58.239 56.100 -0.259 0.000 0.951 137 R CB -0.635 29.713 30.300 0.079 0.000 0.851 137 R HN 0.678 nan 8.270 nan 0.000 0.434 138 A N 0.772 123.527 122.820 -0.107 0.000 1.908 138 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 138 A C 2.065 179.596 177.584 -0.088 0.000 1.181 138 A CA 1.814 53.806 52.037 -0.075 0.000 0.627 138 A CB -0.665 18.308 19.000 -0.046 0.000 0.818 138 A HN 0.647 nan 8.150 nan 0.000 0.445 139 E N -0.195 119.932 120.200 -0.121 0.000 2.072 139 E HA -0.094 4.255 4.350 -0.002 0.000 0.191 139 E C 2.157 178.702 176.600 -0.092 0.000 0.985 139 E CA 0.997 57.337 56.400 -0.101 0.000 0.801 139 E CB -0.287 29.342 29.700 -0.119 0.000 0.750 139 E HN 0.518 nan 8.360 nan 0.000 0.452 140 A N 1.515 124.209 122.820 -0.210 0.000 1.883 140 A HA -0.242 4.077 4.320 -0.002 0.000 0.217 140 A C 1.991 179.597 177.584 0.037 0.000 1.186 140 A CA 1.846 53.803 52.037 -0.132 0.000 0.624 140 A CB -0.730 18.052 19.000 -0.364 0.000 0.822 140 A HN 0.296 nan 8.150 nan 0.000 0.444 141 N N -0.715 117.970 118.700 -0.025 0.000 2.188 141 N HA -0.140 4.599 4.740 -0.002 0.000 0.184 141 N C 1.853 177.344 175.510 -0.031 0.000 1.018 141 N CA 1.364 54.394 53.050 -0.034 0.000 0.858 141 N CB -0.458 37.978 38.487 -0.085 0.000 0.989 141 N HN 0.663 nan 8.380 nan 0.000 0.426 142 R N 0.085 120.576 120.500 -0.014 0.000 2.073 142 R HA -0.118 4.221 4.340 -0.002 0.000 0.234 142 R C 2.177 178.485 176.300 0.014 0.000 1.134 142 R CA 1.062 57.157 56.100 -0.008 0.000 0.952 142 R CB -0.516 29.782 30.300 -0.003 0.000 0.850 142 R HN 0.156 nan 8.270 nan 0.000 0.433 143 F N 1.263 121.168 119.950 -0.074 0.000 2.065 143 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 143 F C 2.095 177.865 175.800 -0.049 0.000 1.112 143 F CA 1.942 59.890 58.000 -0.088 0.000 1.212 143 F CB -0.282 38.630 39.000 -0.147 0.000 0.975 143 F HN 0.010 nan 8.300 nan 0.000 0.476 144 M N 0.005 119.511 119.600 -0.156 0.000 2.159 144 M HA -0.225 4.254 4.480 -0.002 0.000 0.263 144 M C 2.293 178.542 176.300 -0.085 0.000 1.063 144 M CA 2.097 57.326 55.300 -0.118 0.000 1.110 144 M CB -0.690 32.070 32.600 0.267 0.000 1.374 144 M HN 0.341 nan 8.290 nan 0.000 0.411 145 E N 0.411 120.569 120.200 -0.070 0.000 2.118 145 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 145 E C 1.930 178.486 176.600 -0.072 0.000 0.992 145 E CA 1.805 58.180 56.400 -0.042 0.000 0.804 145 E CB 0.069 29.737 29.700 -0.054 0.000 0.741 145 E HN 0.518 nan 8.360 nan 0.000 0.458 146 S N -0.272 115.335 115.700 -0.154 0.000 2.447 146 S HA -0.109 4.360 4.470 -0.002 0.000 0.233 146 S C 1.863 176.364 174.600 -0.165 0.000 1.006 146 S CA 1.066 59.179 58.200 -0.145 0.000 0.957 146 S CB 0.108 63.223 63.200 -0.143 0.000 0.773 146 S HN 0.290 nan 8.310 nan 0.000 0.507 147 V N -2.136 117.620 119.914 -0.263 0.000 3.528 147 V HA 0.436 4.555 4.120 -0.002 0.000 0.294 147 V C 1.789 177.898 176.094 0.024 0.000 1.404 147 V CA 0.080 62.288 62.300 -0.154 0.000 1.065 147 V CB -0.355 31.294 31.823 -0.290 0.000 0.904 147 V HN 0.312 nan 8.190 nan 0.000 0.435 148 L N 1.804 123.066 121.223 0.066 0.000 2.043 148 L HA 0.031 4.370 4.340 -0.002 0.000 0.212 148 L C -0.079 176.947 176.870 0.260 0.000 1.075 148 L CA 2.726 57.690 54.840 0.206 0.000 0.752 148 L CB -1.373 40.854 42.059 0.280 0.000 0.891 148 L HN 0.298 nan 8.230 nan 0.000 0.432 149 P HA -0.084 nan 4.420 nan 0.000 0.217 149 P C 1.569 178.973 177.300 0.173 0.000 1.150 149 P CA 1.577 64.767 63.100 0.150 0.000 0.832 149 P CB -0.133 31.599 31.700 0.053 0.000 0.787 150 T N 0.183 114.822 114.554 0.141 0.000 2.777 150 T HA -0.082 4.267 4.350 -0.002 0.000 0.266 150 T C 1.689 176.495 174.700 0.176 0.000 1.040 150 T CA 0.718 62.904 62.100 0.144 0.000 1.141 150 T CB -0.894 68.041 68.868 0.112 0.000 0.868 150 T HN 0.039 nan 8.240 nan 0.000 0.444 151 L N -0.245 121.084 121.223 0.177 0.000 2.131 151 L HA -0.103 4.236 4.340 -0.002 0.000 0.210 151 L C 2.331 179.277 176.870 0.127 0.000 1.092 151 L CA 1.560 56.476 54.840 0.127 0.000 0.759 151 L CB -0.412 41.696 42.059 0.080 0.000 0.903 151 L HN 0.503 nan 8.230 nan 0.000 0.435 152 W N 0.520 121.834 121.300 0.024 0.000 2.388 152 W HA -0.199 4.459 4.660 -0.002 0.000 0.294 152 W C 2.428 178.940 176.519 -0.011 0.000 1.212 152 W CA 1.137 58.485 57.345 0.006 0.000 1.271 152 W CB -0.217 29.249 29.460 0.011 0.000 1.126 152 W HN 0.198 nan 8.180 nan 0.000 0.535 153 M N -0.478 119.285 119.600 0.272 0.000 2.123 153 M HA -0.221 4.258 4.480 -0.002 0.000 0.263 153 M C 2.164 178.539 176.300 0.125 0.000 1.069 153 M CA 1.132 56.506 55.300 0.124 0.000 1.133 153 M CB -1.175 31.527 32.600 0.170 0.000 1.356 153 M HN -0.138 nan 8.290 nan 0.000 0.415 154 L N 1.878 123.235 121.223 0.224 0.000 2.021 154 L HA -0.255 4.084 4.340 -0.002 0.000 0.215 154 L C 2.350 179.318 176.870 0.164 0.000 1.074 154 L CA 2.281 57.262 54.840 0.235 0.000 0.760 154 L CB -0.764 41.380 42.059 0.142 0.000 0.889 154 L HN 0.303 nan 8.230 nan 0.000 0.433 155 K N -1.517 118.929 120.400 0.076 0.000 2.103 155 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 155 K C 1.700 178.358 176.600 0.097 0.000 1.048 155 K CA 1.870 58.194 56.287 0.061 0.000 0.930 155 K CB -0.791 31.668 32.500 -0.069 0.000 0.716 155 K HN 0.313 nan 8.250 nan 0.000 0.444 156 D N 0.065 120.477 120.400 0.021 0.000 2.123 156 D HA -0.074 4.565 4.640 -0.002 0.000 0.200 156 D C 1.862 178.144 176.300 -0.030 0.000 0.976 156 D CA 1.050 55.031 54.000 -0.031 0.000 0.831 156 D CB -0.329 40.393 40.800 -0.131 0.000 0.974 156 D HN 0.310 nan 8.370 nan 0.000 0.469 157 Y N 1.430 121.730 120.300 0.000 0.000 2.165 157 Y HA -0.229 4.320 4.550 -0.002 0.000 0.286 157 Y C 2.560 178.590 175.900 0.217 0.000 1.155 157 Y CA 1.099 59.178 58.100 -0.035 0.000 1.164 157 Y CB -0.189 38.245 38.460 -0.043 0.000 0.978 157 Y HN -0.064 nan 8.280 nan 0.000 0.513 158 A N -0.093 122.938 122.820 0.352 0.000 1.902 158 A HA -0.203 4.116 4.320 -0.002 0.000 0.217 158 A C 2.126 180.022 177.584 0.520 0.000 1.181 158 A CA 1.692 53.928 52.037 0.331 0.000 0.623 158 A CB -1.031 18.122 19.000 0.255 0.000 0.818 158 A HN 0.454 nan 8.150 nan 0.000 0.443 159 L N -0.430 121.100 121.223 0.513 0.000 2.017 159 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 159 L C 2.437 179.531 176.870 0.373 0.000 1.073 159 L CA 2.863 57.993 54.840 0.484 0.000 0.745 159 L CB -0.907 41.312 42.059 0.266 0.000 0.894 159 L HN 0.455 nan 8.230 nan 0.000 0.432 160 Q N -0.722 119.267 119.800 0.315 0.000 2.050 160 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 160 Q C 2.527 178.752 176.000 0.375 0.000 0.980 160 Q CA 2.317 58.301 55.803 0.303 0.000 0.840 160 Q CB -0.590 28.301 28.738 0.255 0.000 0.898 160 Q HN 0.616 nan 8.270 nan 0.000 0.424 161 S N -1.208 114.802 115.700 0.517 0.000 2.371 161 S HA -0.017 4.452 4.470 -0.002 0.000 0.224 161 S C 1.897 176.643 174.600 0.243 0.000 1.029 161 S CA 1.121 59.585 58.200 0.440 0.000 0.978 161 S CB -0.794 62.741 63.200 0.558 0.000 0.833 161 S HN 0.626 nan 8.310 nan 0.000 0.466 162 G N 0.866 109.829 108.800 0.272 0.000 2.442 162 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.219 162 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.219 162 G C 1.622 176.367 174.900 -0.258 0.000 1.141 162 G CA 0.968 45.902 45.100 -0.277 0.000 0.763 162 G HN 0.678 nan 8.290 nan 0.000 0.554 163 A N 0.678 123.510 122.820 0.020 0.000 1.972 163 A HA 0.187 4.506 4.320 -0.002 0.000 0.219 163 A C 2.626 180.152 177.584 -0.097 0.000 1.169 163 A CA 1.948 53.990 52.037 0.008 0.000 0.635 163 A CB -0.745 18.358 19.000 0.173 0.000 0.810 163 A HN 0.509 nan 8.150 nan 0.000 0.446 164 G N -0.850 107.894 108.800 -0.094 0.000 2.511 164 G HA2 0.055 4.014 3.960 -0.002 0.000 0.217 164 G HA3 0.055 4.014 3.960 -0.002 0.000 0.217 164 G C 1.384 176.130 174.900 -0.257 0.000 1.133 164 G CA 1.036 46.071 45.100 -0.108 0.000 0.792 164 G HN 0.453 nan 8.290 nan 0.000 0.539 165 L N 0.846 121.790 121.223 -0.465 0.000 2.168 165 L HA 0.447 4.786 4.340 -0.002 0.000 0.203 165 L C 2.913 179.253 176.870 -0.883 0.000 1.078 165 L CA 1.807 56.270 54.840 -0.628 0.000 0.780 165 L CB -0.583 40.945 42.059 -0.886 0.000 0.939 165 L HN 0.143 nan 8.230 nan 0.000 0.451 166 A N -1.330 120.673 122.820 -1.363 0.000 1.930 166 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 166 A C 1.155 177.940 177.584 -1.331 0.000 1.175 166 A CA 1.849 52.721 52.037 -1.942 0.000 0.627 166 A CB -0.472 17.050 19.000 -2.463 0.000 0.815 166 A HN 0.462 nan 8.150 nan 0.000 0.443 167 F N -3.515 116.241 119.950 -0.324 0.000 2.669 167 F HA 0.542 5.068 4.527 -0.002 0.000 0.172 167 F C 0.715 176.434 175.800 -0.135 0.000 1.502 167 F CA -0.396 57.494 58.000 -0.184 0.000 1.099 167 F CB -0.502 38.418 39.000 -0.134 0.000 1.945 167 F HN 0.065 nan 8.300 nan 0.000 0.181 168 E N 0.000 120.295 120.200 0.159 0.000 2.725 168 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 168 E CA 0.000 56.435 56.400 0.059 0.000 0.976 168 E CB 0.000 29.717 29.700 0.029 0.000 0.812 168 E HN 0.000 nan 8.360 nan 0.000 0.440