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 3k3u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKWF NLMMEVADRA TDCVPLASDA NTLVQMKQHS SLTTGNFEKL DATA SEQUENCE FVALVEYMRA SGQSFDSQSW DRFGKNLVSA LSSAGMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.924 3.960 -0.060 0.000 0.244 1 G C 0.000 175.028 174.900 0.213 0.000 0.946 1 G CA 0.000 45.188 45.100 0.147 0.000 0.502 2 F N 1.050 121.008 119.950 0.012 0.000 2.126 2 F HA 0.030 4.518 4.527 -0.063 0.000 0.299 2 F C 2.672 178.473 175.800 0.002 0.000 1.096 2 F CA 2.206 60.165 58.000 -0.069 0.000 1.255 2 F CB 0.221 39.042 39.000 -0.299 0.000 0.997 2 F HN 0.218 nan 8.300 nan 0.000 0.479 3 K N 0.046 120.505 120.400 0.097 0.000 2.057 3 K HA -0.218 4.066 4.320 -0.060 0.000 0.207 3 K C 2.039 178.643 176.600 0.006 0.000 1.049 3 K CA 1.481 57.774 56.287 0.011 0.000 0.931 3 K CB -0.819 31.710 32.500 0.049 0.000 0.714 3 K HN 0.334 nan 8.250 nan 0.000 0.440 4 Q N 1.779 121.605 119.800 0.043 0.000 2.124 4 Q HA -0.147 4.157 4.340 -0.060 0.000 0.202 4 Q C 1.228 177.254 176.000 0.043 0.000 0.977 4 Q CA 1.787 57.610 55.803 0.033 0.000 0.850 4 Q CB -0.178 28.577 28.738 0.027 0.000 0.901 4 Q HN 0.193 nan 8.270 nan 0.000 0.429 5 D N -0.132 120.340 120.400 0.120 0.000 2.144 5 D HA -0.141 4.463 4.640 -0.060 0.000 0.199 5 D C 1.846 178.233 176.300 0.145 0.000 0.984 5 D CA 1.281 55.421 54.000 0.233 0.000 0.834 5 D CB -0.193 40.985 40.800 0.630 0.000 0.955 5 D HN 0.400 nan 8.370 nan 0.000 0.465 6 I N 1.153 121.763 120.570 0.066 0.000 2.226 6 I HA -0.265 3.869 4.170 -0.060 0.000 0.245 6 I C 2.483 178.609 176.117 0.016 0.000 1.100 6 I CA 1.113 62.425 61.300 0.021 0.000 1.374 6 I CB -0.237 37.718 38.000 -0.075 0.000 1.057 6 I HN -0.066 nan 8.210 nan 0.000 0.413 7 A N 0.282 123.109 122.820 0.012 0.000 1.902 7 A HA -0.188 4.096 4.320 -0.060 0.000 0.217 7 A C 2.391 179.984 177.584 0.015 0.000 1.181 7 A CA 2.351 54.397 52.037 0.015 0.000 0.623 7 A CB -1.062 17.945 19.000 0.012 0.000 0.818 7 A HN 0.371 nan 8.150 nan 0.000 0.443 8 T N 0.467 115.018 114.554 -0.005 0.000 2.652 8 T HA -0.143 4.171 4.350 -0.060 0.000 0.267 8 T C 1.817 176.494 174.700 -0.039 0.000 1.039 8 T CA 1.706 63.790 62.100 -0.027 0.000 1.153 8 T CB -0.438 68.356 68.868 -0.124 0.000 0.863 8 T HN 0.423 nan 8.240 nan 0.000 0.428 9 I N 0.468 120.951 120.570 -0.146 0.000 2.179 9 I HA -0.181 3.953 4.170 -0.060 0.000 0.242 9 I C 2.831 178.979 176.117 0.052 0.000 1.088 9 I CA 1.385 62.557 61.300 -0.213 0.000 1.357 9 I CB -0.339 37.516 38.000 -0.242 0.000 1.051 9 I HN 0.120 nan 8.210 nan 0.000 0.409 10 R N 0.610 121.138 120.500 0.048 0.000 2.127 10 R HA -0.137 4.167 4.340 -0.060 0.000 0.238 10 R C 2.391 178.741 176.300 0.085 0.000 1.134 10 R CA 1.361 57.504 56.100 0.071 0.000 0.975 10 R CB -0.709 29.623 30.300 0.053 0.000 0.865 10 R HN 0.490 nan 8.270 nan 0.000 0.447 11 G N 0.322 109.178 108.800 0.092 0.000 2.442 11 G HA2 -0.249 3.675 3.960 -0.060 0.000 0.219 11 G HA3 -0.249 3.675 3.960 -0.060 0.000 0.219 11 G C 0.613 175.576 174.900 0.106 0.000 1.141 11 G CA 0.966 46.121 45.100 0.092 0.000 0.763 11 G HN 0.236 nan 8.290 nan 0.000 0.554 12 D N -0.933 119.574 120.400 0.178 0.000 2.861 12 D HA 0.187 4.791 4.640 -0.060 0.000 0.357 12 D C 1.466 177.855 176.300 0.149 0.000 1.250 12 D CA -0.630 53.445 54.000 0.125 0.000 0.802 12 D CB 0.196 41.036 40.800 0.068 0.000 1.141 12 D HN -0.024 nan 8.370 nan 0.000 0.489 13 L N 1.210 122.499 121.223 0.109 0.000 2.042 13 L HA 0.014 4.318 4.340 -0.060 0.000 0.210 13 L C 2.215 179.081 176.870 -0.006 0.000 1.076 13 L CA 1.823 56.715 54.840 0.087 0.000 0.749 13 L CB -0.329 41.776 42.059 0.077 0.000 0.893 13 L HN 0.178 nan 8.230 nan 0.000 0.432 14 R N -1.553 118.926 120.500 -0.035 0.000 2.096 14 R HA -0.138 4.166 4.340 -0.060 0.000 0.235 14 R C 2.013 178.219 176.300 -0.157 0.000 1.127 14 R CA 1.864 57.905 56.100 -0.098 0.000 0.968 14 R CB -0.283 29.974 30.300 -0.071 0.000 0.861 14 R HN 0.422 nan 8.270 nan 0.000 0.440 15 T N -0.109 114.355 114.554 -0.151 0.000 2.737 15 T HA -0.140 4.175 4.350 -0.060 0.000 0.265 15 T C 1.385 175.908 174.700 -0.296 0.000 1.038 15 T CA 1.479 63.444 62.100 -0.224 0.000 1.144 15 T CB -0.412 68.291 68.868 -0.275 0.000 0.866 15 T HN 0.258 nan 8.240 nan 0.000 0.434 16 Y N 1.598 121.773 120.300 -0.209 0.000 2.181 16 Y HA 0.016 4.530 4.550 -0.060 0.000 0.288 16 Y C 2.746 178.235 175.900 -0.685 0.000 1.146 16 Y CA 0.541 58.440 58.100 -0.335 0.000 1.164 16 Y CB -0.955 37.369 38.460 -0.227 0.000 0.982 16 Y HN 0.196 nan 8.280 nan 0.000 0.515 17 A N -0.055 122.396 122.820 -0.616 0.000 1.883 17 A HA -0.287 3.997 4.320 -0.060 0.000 0.217 17 A C 2.114 179.156 177.584 -0.903 0.000 1.186 17 A CA 2.053 53.338 52.037 -1.253 0.000 0.624 17 A CB -0.785 17.816 19.000 -0.666 0.000 0.822 17 A HN 0.545 nan 8.150 nan 0.000 0.444 18 Q N -0.663 118.832 119.800 -0.509 0.000 2.079 18 Q HA -0.166 4.138 4.340 -0.060 0.000 0.200 18 Q C 1.491 177.378 176.000 -0.188 0.000 0.974 18 Q CA 1.479 57.105 55.803 -0.295 0.000 0.840 18 Q CB -0.179 28.486 28.738 -0.122 0.000 0.898 18 Q HN 0.594 nan 8.270 nan 0.000 0.430 19 D N 0.324 120.559 120.400 -0.275 0.000 2.149 19 D HA -0.068 4.536 4.640 -0.060 0.000 0.201 19 D C 1.770 177.826 176.300 -0.407 0.000 0.972 19 D CA 0.864 54.722 54.000 -0.237 0.000 0.835 19 D CB 0.026 40.740 40.800 -0.144 0.000 0.966 19 D HN 0.248 nan 8.370 nan 0.000 0.476 20 I N 0.011 120.197 120.570 -0.640 0.000 2.286 20 I HA -0.191 3.943 4.170 -0.060 0.000 0.245 20 I C 2.143 178.156 176.117 -0.173 0.000 1.104 20 I CA 0.414 61.359 61.300 -0.592 0.000 1.397 20 I CB -0.139 37.482 38.000 -0.631 0.000 1.072 20 I HN -0.123 nan 8.210 nan 0.000 0.417 21 F N 1.786 121.536 119.950 -0.334 0.000 2.126 21 F HA -0.211 4.279 4.527 -0.062 0.000 0.299 21 F C 2.159 177.936 175.800 -0.039 0.000 1.096 21 F CA 1.683 59.581 58.000 -0.171 0.000 1.255 21 F CB -0.332 38.423 39.000 -0.408 0.000 0.997 21 F HN -0.108 nan 8.300 nan 0.000 0.479 22 L N -0.340 120.802 121.223 -0.135 0.000 2.093 22 L HA -0.170 4.134 4.340 -0.060 0.000 0.208 22 L C 2.764 179.546 176.870 -0.146 0.000 1.085 22 L CA 1.075 55.806 54.840 -0.182 0.000 0.755 22 L CB -1.132 40.886 42.059 -0.068 0.000 0.904 22 L HN 0.230 nan 8.230 nan 0.000 0.435 23 A N -0.083 122.692 122.820 -0.075 0.000 1.933 23 A HA -0.269 4.015 4.320 -0.060 0.000 0.218 23 A C 2.153 179.758 177.584 0.035 0.000 1.175 23 A CA 1.515 53.552 52.037 0.000 0.000 0.628 23 A CB -0.769 18.276 19.000 0.075 0.000 0.814 23 A HN 0.414 nan 8.150 nan 0.000 0.444 24 F N 0.845 120.731 119.950 -0.108 0.000 2.075 24 F HA -0.145 4.348 4.527 -0.058 0.000 0.297 24 F C 1.856 177.631 175.800 -0.042 0.000 1.113 24 F CA 1.753 59.739 58.000 -0.023 0.000 1.218 24 F CB -0.532 38.440 39.000 -0.047 0.000 0.984 24 F HN 0.136 nan 8.300 nan 0.000 0.472 25 L N 0.222 121.152 121.223 -0.488 0.000 2.131 25 L HA -0.224 4.080 4.340 -0.060 0.000 0.210 25 L C 2.125 178.814 176.870 -0.302 0.000 1.092 25 L CA 1.092 55.616 54.840 -0.528 0.000 0.759 25 L CB -0.876 40.875 42.059 -0.513 0.000 0.903 25 L HN 0.208 nan 8.230 nan 0.000 0.435 26 N N 0.301 118.867 118.700 -0.223 0.000 2.216 26 N HA -0.167 4.537 4.740 -0.060 0.000 0.183 26 N C 1.771 177.167 175.510 -0.190 0.000 1.017 26 N CA 1.050 54.001 53.050 -0.165 0.000 0.861 26 N CB -0.085 38.333 38.487 -0.115 0.000 0.986 26 N HN 0.303 nan 8.380 nan 0.000 0.428 27 K N -0.404 119.853 120.400 -0.237 0.000 2.155 27 K HA -0.057 4.227 4.320 -0.060 0.000 0.203 27 K C -0.265 175.942 176.600 -0.655 0.000 1.052 27 K CA 0.985 57.006 56.287 -0.444 0.000 0.948 27 K CB 0.137 32.336 32.500 -0.502 0.000 0.728 27 K HN 0.124 nan 8.250 nan 0.000 0.448 28 Y N -0.367 119.825 120.300 -0.179 0.000 2.584 28 Y HA 0.288 4.804 4.550 -0.055 0.000 0.358 28 Y C -2.238 173.519 175.900 -0.238 0.000 1.028 28 Y CA -2.514 55.474 58.100 -0.188 0.000 1.148 28 Y CB 1.443 39.773 38.460 -0.217 0.000 1.126 28 Y HN 0.095 nan 8.280 nan 0.000 0.658 29 P HA -0.183 nan 4.420 nan 0.000 0.219 29 P C 1.492 178.770 177.300 -0.036 0.000 1.146 29 P CA 1.469 64.520 63.100 -0.080 0.000 0.808 29 P CB 0.500 32.161 31.700 -0.064 0.000 0.779 30 D N -0.370 120.032 120.400 0.003 0.000 2.182 30 D HA -0.179 4.425 4.640 -0.060 0.000 0.201 30 D C 1.512 177.825 176.300 0.022 0.000 0.986 30 D CA 0.940 54.947 54.000 0.012 0.000 0.847 30 D CB 0.049 40.875 40.800 0.043 0.000 0.942 30 D HN 0.187 nan 8.370 nan 0.000 0.467 31 E N 0.402 120.635 120.200 0.055 0.000 2.338 31 E HA -0.144 4.170 4.350 -0.060 0.000 0.197 31 E C 2.003 178.817 176.600 0.356 0.000 1.007 31 E CA 0.100 56.636 56.400 0.225 0.000 0.849 31 E CB -0.159 29.524 29.700 -0.029 0.000 0.774 31 E HN 0.346 nan 8.360 nan 0.000 0.506 32 R N 1.618 122.230 120.500 0.187 0.000 2.193 32 R HA -0.120 4.185 4.340 -0.060 0.000 0.229 32 R C 2.340 178.810 176.300 0.283 0.000 1.110 32 R CA 1.069 57.360 56.100 0.319 0.000 0.988 32 R CB -0.068 30.321 30.300 0.150 0.000 0.871 32 R HN 0.113 nan 8.270 nan 0.000 0.458 33 R N -0.955 119.569 120.500 0.040 0.000 2.200 33 R HA -0.171 4.133 4.340 -0.060 0.000 0.234 33 R C 0.843 177.027 176.300 -0.193 0.000 1.127 33 R CA 1.542 57.568 56.100 -0.123 0.000 0.989 33 R CB -0.564 29.571 30.300 -0.275 0.000 0.869 33 R HN 0.302 nan 8.270 nan 0.000 0.459 34 Y N 0.023 120.308 120.300 -0.025 0.000 2.583 34 Y HA 0.131 4.649 4.550 -0.052 0.000 0.293 34 Y C 0.104 175.678 175.900 -0.544 0.000 1.157 34 Y CA 0.179 58.091 58.100 -0.314 0.000 1.315 34 Y CB 0.217 38.392 38.460 -0.474 0.000 1.021 34 Y HN -0.054 nan 8.280 nan 0.000 0.536 35 F N 0.553 120.606 119.950 0.172 0.000 2.550 35 F HA 0.280 4.772 4.527 -0.059 0.000 0.348 35 F C 1.165 176.905 175.800 -0.099 0.000 1.219 35 F CA -1.303 56.681 58.000 -0.027 0.000 1.203 35 F CB 0.481 39.505 39.000 0.041 0.000 1.436 35 F HN -0.094 nan 8.300 nan 0.000 0.541 36 K N -0.590 119.828 120.400 0.031 0.000 2.209 36 K HA -0.148 4.136 4.320 -0.060 0.000 0.204 36 K C 0.717 177.351 176.600 0.058 0.000 1.048 36 K CA 1.570 57.880 56.287 0.039 0.000 0.940 36 K CB 0.001 32.511 32.500 0.016 0.000 0.729 36 K HN 0.299 nan 8.250 nan 0.000 0.451 37 N N -0.097 118.614 118.700 0.018 0.000 2.467 37 N HA -0.059 4.645 4.740 -0.060 0.000 0.184 37 N C 0.434 176.119 175.510 0.291 0.000 1.106 37 N CA 0.703 53.817 53.050 0.106 0.000 0.892 37 N CB 0.094 38.651 38.487 0.116 0.000 0.969 37 N HN 0.336 nan 8.380 nan 0.000 0.454 38 Y N 0.349 120.774 120.300 0.209 0.000 2.462 38 Y HA 0.251 4.765 4.550 -0.060 0.000 0.261 38 Y C 0.914 176.865 175.900 0.084 0.000 1.146 38 Y CA -1.058 57.132 58.100 0.150 0.000 1.283 38 Y CB -0.489 38.109 38.460 0.230 0.000 1.090 38 Y HN -0.281 nan 8.280 nan 0.000 0.526 39 V N 0.876 120.922 119.914 0.220 0.000 2.585 39 V HA 0.290 4.374 4.120 -0.060 0.000 0.296 39 V C 1.326 177.468 176.094 0.080 0.000 1.035 39 V CA 0.904 63.278 62.300 0.123 0.000 1.084 39 V CB 0.298 32.173 31.823 0.086 0.000 0.953 39 V HN 0.679 nan 8.190 nan 0.000 0.483 40 G N 3.623 112.449 108.800 0.044 0.000 2.160 40 G HA2 -0.213 3.711 3.960 -0.060 0.000 0.251 40 G HA3 -0.213 3.711 3.960 -0.060 0.000 0.251 40 G C 0.073 174.976 174.900 0.005 0.000 1.008 40 G CA 0.034 45.145 45.100 0.018 0.000 0.724 40 G HN 0.561 nan 8.290 nan 0.000 0.514 41 K N 0.868 121.267 120.400 -0.003 0.000 2.292 41 K HA 0.562 4.846 4.320 -0.060 0.000 0.257 41 K C 0.739 177.284 176.600 -0.092 0.000 0.940 41 K CA 0.001 56.262 56.287 -0.043 0.000 0.811 41 K CB 1.894 34.368 32.500 -0.043 0.000 1.120 41 K HN 0.508 nan 8.250 nan 0.000 0.428 42 S N 1.050 116.690 115.700 -0.100 0.000 2.596 42 S HA 0.035 4.469 4.470 -0.060 0.000 0.260 42 S C 0.655 175.141 174.600 -0.190 0.000 1.336 42 S CA -0.087 58.041 58.200 -0.119 0.000 0.993 42 S CB 0.597 63.741 63.200 -0.094 0.000 0.923 42 S HN 0.443 nan 8.310 nan 0.000 0.567 43 D N 0.610 120.898 120.400 -0.186 0.000 2.123 43 D HA -0.099 4.505 4.640 -0.060 0.000 0.196 43 D C 1.951 178.099 176.300 -0.254 0.000 0.992 43 D CA 1.489 55.343 54.000 -0.243 0.000 0.833 43 D CB -0.382 40.322 40.800 -0.159 0.000 0.954 43 D HN 0.601 nan 8.370 nan 0.000 0.455 44 Q N 0.232 119.931 119.800 -0.168 0.000 2.119 44 Q HA -0.128 4.176 4.340 -0.060 0.000 0.201 44 Q C 1.855 177.764 176.000 -0.150 0.000 0.972 44 Q CA 1.302 57.025 55.803 -0.135 0.000 0.847 44 Q CB -0.190 28.494 28.738 -0.090 0.000 0.903 44 Q HN 0.245 nan 8.270 nan 0.000 0.433 45 E N -0.187 119.919 120.200 -0.157 0.000 2.077 45 E HA -0.157 4.157 4.350 -0.060 0.000 0.193 45 E C 1.705 178.176 176.600 -0.215 0.000 0.989 45 E CA 1.253 57.568 56.400 -0.142 0.000 0.800 45 E CB -0.400 29.234 29.700 -0.109 0.000 0.746 45 E HN 0.419 nan 8.360 nan 0.000 0.452 46 L N 0.107 121.092 121.223 -0.397 0.000 2.042 46 L HA -0.174 4.130 4.340 -0.060 0.000 0.210 46 L C 2.481 178.994 176.870 -0.594 0.000 1.076 46 L CA 1.686 56.075 54.840 -0.751 0.000 0.749 46 L CB -0.357 40.786 42.059 -1.527 0.000 0.893 46 L HN 0.100 nan 8.230 nan 0.000 0.432 47 K N -0.313 119.853 120.400 -0.390 0.000 2.442 47 K HA -0.087 4.197 4.320 -0.060 0.000 0.198 47 K C 2.055 178.641 176.600 -0.023 0.000 1.042 47 K CA 1.225 57.466 56.287 -0.077 0.000 0.958 47 K CB -0.034 32.437 32.500 -0.049 0.000 0.766 47 K HN 0.332 nan 8.250 nan 0.000 0.474 48 S N -0.159 115.502 115.700 -0.064 0.000 2.558 48 S HA 0.101 4.535 4.470 -0.060 0.000 0.217 48 S C 0.654 175.254 174.600 0.001 0.000 0.975 48 S CA -0.171 58.013 58.200 -0.027 0.000 0.912 48 S CB -0.023 63.154 63.200 -0.038 0.000 0.776 48 S HN 0.060 nan 8.310 nan 0.000 0.526 49 M N 1.619 121.229 119.600 0.016 0.000 2.088 49 M HA 0.507 4.951 4.480 -0.060 0.000 0.346 49 M C 1.294 177.651 176.300 0.095 0.000 1.111 49 M CA -0.339 54.999 55.300 0.064 0.000 1.017 49 M CB 1.657 34.315 32.600 0.096 0.000 1.568 49 M HN 0.246 nan 8.290 nan 0.000 0.445 50 A N 3.985 126.839 122.820 0.057 0.000 1.917 50 A HA -0.163 4.121 4.320 -0.060 0.000 0.219 50 A C 1.930 179.515 177.584 0.003 0.000 1.182 50 A CA 1.740 53.794 52.037 0.027 0.000 0.633 50 A CB -0.308 18.696 19.000 0.007 0.000 0.819 50 A HN 0.852 nan 8.150 nan 0.000 0.448 51 K N -1.838 118.561 120.400 -0.003 0.000 2.288 51 K HA -0.025 4.259 4.320 -0.060 0.000 0.201 51 K C 1.686 178.290 176.600 0.006 0.000 1.048 51 K CA 1.075 57.261 56.287 -0.169 0.000 0.956 51 K CB -0.254 32.098 32.500 -0.247 0.000 0.746 51 K HN 0.534 nan 8.250 nan 0.000 0.461 52 F N 1.590 121.559 119.950 0.032 0.000 2.051 52 F HA -0.141 4.351 4.527 -0.058 0.000 0.296 52 F C 2.176 177.916 175.800 -0.100 0.000 1.122 52 F CA 1.972 59.939 58.000 -0.055 0.000 1.201 52 F CB -0.741 38.099 39.000 -0.267 0.000 0.978 52 F HN -0.016 nan 8.300 nan 0.000 0.472 53 G N -0.859 107.897 108.800 -0.075 0.000 2.418 53 G HA2 -0.321 3.603 3.960 -0.060 0.000 0.217 53 G HA3 -0.321 3.603 3.960 -0.060 0.000 0.217 53 G C 1.224 176.031 174.900 -0.155 0.000 1.158 53 G CA 1.086 46.078 45.100 -0.180 0.000 0.771 53 G HN 0.465 nan 8.290 nan 0.000 0.545 54 D N -0.481 119.865 120.400 -0.090 0.000 2.084 54 D HA -0.085 4.519 4.640 -0.060 0.000 0.196 54 D C 2.133 178.453 176.300 0.034 0.000 0.985 54 D CA 1.033 55.005 54.000 -0.047 0.000 0.826 54 D CB -0.204 40.549 40.800 -0.078 0.000 0.978 54 D HN 0.551 nan 8.370 nan 0.000 0.456 55 H N -1.260 117.826 119.070 0.026 0.000 2.352 55 H HA -0.081 4.442 4.556 -0.056 0.000 0.299 55 H C 1.923 177.304 175.328 0.088 0.000 1.097 55 H CA 1.516 57.624 56.048 0.101 0.000 1.311 55 H CB 0.100 29.974 29.762 0.186 0.000 1.377 55 H HN 0.151 nan 8.280 nan 0.000 0.504 56 T N -0.165 114.339 114.554 -0.084 0.000 2.857 56 T HA -0.143 4.171 4.350 -0.060 0.000 0.266 56 T C 1.826 176.527 174.700 0.001 0.000 1.048 56 T CA 1.273 63.181 62.100 -0.319 0.000 1.139 56 T CB -0.065 68.238 68.868 -0.941 0.000 0.874 56 T HN 0.456 nan 8.240 nan 0.000 0.455 57 E N 1.402 121.580 120.200 -0.037 0.000 2.051 57 E HA -0.180 4.135 4.350 -0.060 0.000 0.192 57 E C 2.045 178.754 176.600 0.182 0.000 0.991 57 E CA 1.199 57.633 56.400 0.057 0.000 0.799 57 E CB -0.006 29.698 29.700 0.007 0.000 0.748 57 E HN 0.380 nan 8.360 nan 0.000 0.449 58 K N 0.042 120.553 120.400 0.184 0.000 2.097 58 K HA -0.161 4.124 4.320 -0.060 0.000 0.205 58 K C 1.937 178.678 176.600 0.234 0.000 1.050 58 K CA 1.119 57.516 56.287 0.183 0.000 0.938 58 K CB -0.388 32.207 32.500 0.159 0.000 0.718 58 K HN 0.359 nan 8.250 nan 0.000 0.442 59 W N 1.106 122.437 121.300 0.052 0.000 2.298 59 W HA -0.270 4.366 4.660 -0.040 0.000 0.328 59 W C 1.607 178.091 176.519 -0.058 0.000 1.259 59 W CA 1.695 59.035 57.345 -0.008 0.000 1.251 59 W CB -0.769 28.688 29.460 -0.006 0.000 1.161 59 W HN 0.007 nan 8.180 nan 0.000 0.466 60 F N 0.560 120.713 119.950 0.339 0.000 2.325 60 F HA -0.176 4.321 4.527 -0.051 0.000 0.299 60 F C 2.227 178.108 175.800 0.135 0.000 1.090 60 F CA 1.690 59.806 58.000 0.194 0.000 1.392 60 F CB -1.041 37.990 39.000 0.051 0.000 1.053 60 F HN -0.044 nan 8.300 nan 0.000 0.521 61 N N 0.878 119.736 118.700 0.263 0.000 2.069 61 N HA -0.210 4.494 4.740 -0.060 0.000 0.191 61 N C 1.818 177.409 175.510 0.135 0.000 1.031 61 N CA 1.241 54.391 53.050 0.167 0.000 0.852 61 N CB -0.353 38.211 38.487 0.128 0.000 1.018 61 N HN 0.175 nan 8.380 nan 0.000 0.423 62 L N 0.463 121.755 121.223 0.116 0.000 2.046 62 L HA 0.001 4.305 4.340 -0.060 0.000 0.208 62 L C 2.294 179.237 176.870 0.121 0.000 1.077 62 L CA 1.586 56.478 54.840 0.088 0.000 0.747 62 L CB -0.808 41.276 42.059 0.042 0.000 0.896 62 L HN 0.418 nan 8.230 nan 0.000 0.432 63 M N -1.693 117.982 119.600 0.124 0.000 2.108 63 M HA -0.274 4.170 4.480 -0.060 0.000 0.261 63 M C 1.991 178.445 176.300 0.257 0.000 1.066 63 M CA 1.876 57.300 55.300 0.207 0.000 1.107 63 M CB -0.032 32.629 32.600 0.102 0.000 1.356 63 M HN 0.293 nan 8.290 nan 0.000 0.406 64 M N -0.061 119.657 119.600 0.196 0.000 2.229 64 M HA -0.132 4.312 4.480 -0.060 0.000 0.264 64 M C 1.844 178.209 176.300 0.109 0.000 1.063 64 M CA 1.396 56.788 55.300 0.153 0.000 1.114 64 M CB -1.403 31.274 32.600 0.129 0.000 1.387 64 M HN 0.272 nan 8.290 nan 0.000 0.420 65 E N 0.125 120.393 120.200 0.113 0.000 2.077 65 E HA -0.115 4.199 4.350 -0.060 0.000 0.193 65 E C 2.278 178.945 176.600 0.112 0.000 0.989 65 E CA 1.192 57.647 56.400 0.092 0.000 0.800 65 E CB -0.324 29.424 29.700 0.081 0.000 0.746 65 E HN 0.319 nan 8.360 nan 0.000 0.452 66 V N 1.651 121.664 119.914 0.167 0.000 2.358 66 V HA -0.235 3.849 4.120 -0.060 0.000 0.246 66 V C 2.486 178.738 176.094 0.264 0.000 1.047 66 V CA 1.756 64.197 62.300 0.234 0.000 1.035 66 V CB -0.866 31.144 31.823 0.312 0.000 0.658 66 V HN 0.238 nan 8.190 nan 0.000 0.452 67 A N 0.100 123.020 122.820 0.166 0.000 1.902 67 A HA -0.303 3.981 4.320 -0.060 0.000 0.217 67 A C 2.052 179.628 177.584 -0.013 0.000 1.181 67 A CA 2.248 54.181 52.037 -0.173 0.000 0.623 67 A CB -0.702 18.029 19.000 -0.449 0.000 0.818 67 A HN 0.574 nan 8.150 nan 0.000 0.443 68 D N -1.020 119.384 120.400 0.007 0.000 2.219 68 D HA -0.071 4.533 4.640 -0.060 0.000 0.205 68 D C 2.096 178.427 176.300 0.053 0.000 0.970 68 D CA 0.866 54.879 54.000 0.022 0.000 0.851 68 D CB -0.089 40.721 40.800 0.018 0.000 0.943 68 D HN 0.385 nan 8.370 nan 0.000 0.488 69 R N -0.092 120.450 120.500 0.070 0.000 2.240 69 R HA 0.260 4.564 4.340 -0.060 0.000 0.203 69 R C 0.730 177.072 176.300 0.070 0.000 1.011 69 R CA 0.215 56.354 56.100 0.065 0.000 1.007 69 R CB 0.105 30.445 30.300 0.067 0.000 0.911 69 R HN 0.072 nan 8.270 nan 0.000 0.468 70 A N 1.015 123.895 122.820 0.100 0.000 2.425 70 A HA 0.177 4.461 4.320 -0.060 0.000 0.242 70 A C -0.077 177.524 177.584 0.028 0.000 1.077 70 A CA 0.341 52.430 52.037 0.087 0.000 0.781 70 A CB 0.472 19.557 19.000 0.143 0.000 1.020 70 A HN 0.053 nan 8.150 nan 0.000 0.494 71 T N 1.709 116.260 114.554 -0.005 0.000 2.779 71 T HA 0.460 4.774 4.350 -0.060 0.000 0.280 71 T C -0.796 173.856 174.700 -0.079 0.000 0.987 71 T CA 0.044 62.125 62.100 -0.031 0.000 0.966 71 T CB 0.735 69.589 68.868 -0.023 0.000 0.933 71 T HN 0.694 nan 8.240 nan 0.000 0.442 72 D N 1.333 121.665 120.400 -0.113 0.000 2.692 72 D HA -0.183 4.422 4.640 -0.060 0.000 0.233 72 D C 0.769 176.916 176.300 -0.254 0.000 1.172 72 D CA 0.613 54.508 54.000 -0.174 0.000 0.636 72 D CB -1.745 38.986 40.800 -0.114 0.000 1.028 72 D HN 0.912 nan 8.370 nan 0.000 0.419 73 C N -2.755 116.317 119.300 -0.381 0.000 4.392 73 C HA -0.206 4.218 4.460 -0.060 0.000 0.280 73 C C 0.839 175.782 174.990 -0.078 0.000 1.381 73 C CA 0.283 59.057 59.018 -0.406 0.000 1.871 73 C CB -2.317 25.082 27.740 -0.568 0.000 1.323 73 C HN 0.473 nan 8.230 nan 0.000 0.772 74 V N 2.935 122.811 119.914 -0.063 0.000 2.333 74 V HA 0.420 4.504 4.120 -0.060 0.000 0.274 74 V C -1.160 174.946 176.094 0.019 0.000 1.028 74 V CA -0.889 61.387 62.300 -0.040 0.000 0.851 74 V CB 1.325 33.111 31.823 -0.060 0.000 1.000 74 V HN 0.217 nan 8.190 nan 0.000 0.456 75 P HA 0.284 nan 4.420 nan 0.000 0.276 75 P C -0.351 176.957 177.300 0.012 0.000 1.244 75 P CA -0.523 62.623 63.100 0.077 0.000 0.801 75 P CB 1.217 32.933 31.700 0.026 0.000 1.006 76 L N 1.420 122.662 121.223 0.030 0.000 2.490 76 L HA 0.039 4.343 4.340 -0.060 0.000 0.274 76 L C 2.029 178.886 176.870 -0.021 0.000 1.201 76 L CA -0.234 54.608 54.840 0.004 0.000 0.869 76 L CB 0.180 42.248 42.059 0.016 0.000 1.123 76 L HN 0.473 nan 8.230 nan 0.000 0.484 77 A N 2.282 125.083 122.820 -0.033 0.000 1.940 77 A HA -0.189 4.095 4.320 -0.060 0.000 0.219 77 A C 2.333 179.892 177.584 -0.042 0.000 1.176 77 A CA 1.898 53.907 52.037 -0.047 0.000 0.631 77 A CB -0.566 18.407 19.000 -0.046 0.000 0.814 77 A HN 0.909 nan 8.150 nan 0.000 0.446 78 S N 0.167 115.851 115.700 -0.027 0.000 2.382 78 S HA -0.200 4.234 4.470 -0.060 0.000 0.228 78 S C 1.435 176.023 174.600 -0.020 0.000 1.027 78 S CA 1.457 59.644 58.200 -0.022 0.000 0.991 78 S CB -0.487 62.706 63.200 -0.012 0.000 0.823 78 S HN 0.533 nan 8.310 nan 0.000 0.469 79 D N 2.314 122.707 120.400 -0.010 0.000 2.117 79 D HA 0.110 4.714 4.640 -0.060 0.000 0.198 79 D C 2.346 178.628 176.300 -0.028 0.000 0.982 79 D CA 1.370 55.370 54.000 0.000 0.000 0.828 79 D CB -0.705 40.117 40.800 0.037 0.000 0.967 79 D HN 0.529 nan 8.370 nan 0.000 0.464 80 A N 1.075 123.858 122.820 -0.061 0.000 1.908 80 A HA -0.247 4.037 4.320 -0.060 0.000 0.218 80 A C 2.069 179.590 177.584 -0.106 0.000 1.181 80 A CA 1.858 53.826 52.037 -0.116 0.000 0.627 80 A CB -0.707 18.207 19.000 -0.143 0.000 0.818 80 A HN 0.158 nan 8.150 nan 0.000 0.445 81 N N -0.532 118.123 118.700 -0.075 0.000 2.188 81 N HA -0.104 4.600 4.740 -0.060 0.000 0.184 81 N C 1.697 177.176 175.510 -0.052 0.000 1.018 81 N CA 1.996 55.007 53.050 -0.065 0.000 0.858 81 N CB -0.524 37.933 38.487 -0.051 0.000 0.989 81 N HN 0.421 nan 8.380 nan 0.000 0.426 82 T N 1.039 115.569 114.554 -0.041 0.000 2.665 82 T HA -0.131 4.183 4.350 -0.060 0.000 0.268 82 T C 1.884 176.565 174.700 -0.031 0.000 1.035 82 T CA 1.255 63.334 62.100 -0.035 0.000 1.151 82 T CB -0.357 68.497 68.868 -0.024 0.000 0.862 82 T HN 0.200 nan 8.240 nan 0.000 0.438 83 L N 0.586 121.799 121.223 -0.017 0.000 2.083 83 L HA -0.070 4.234 4.340 -0.060 0.000 0.209 83 L C 2.653 179.579 176.870 0.092 0.000 1.083 83 L CA 0.801 55.681 54.840 0.066 0.000 0.752 83 L CB -0.669 41.386 42.059 -0.008 0.000 0.899 83 L HN 0.159 nan 8.230 nan 0.000 0.433 84 V N -0.878 119.010 119.914 -0.043 0.000 2.358 84 V HA -0.214 3.870 4.120 -0.060 0.000 0.246 84 V C 2.365 178.452 176.094 -0.010 0.000 1.047 84 V CA 1.341 63.611 62.300 -0.050 0.000 1.035 84 V CB -0.435 31.331 31.823 -0.095 0.000 0.658 84 V HN 0.456 nan 8.190 nan 0.000 0.452 85 Q N -0.914 118.869 119.800 -0.028 0.000 2.435 85 Q HA 0.163 4.467 4.340 -0.060 0.000 0.207 85 Q C 0.974 176.941 176.000 -0.054 0.000 0.956 85 Q CA 0.222 56.003 55.803 -0.036 0.000 0.917 85 Q CB -0.253 28.461 28.738 -0.040 0.000 0.997 85 Q HN 0.546 nan 8.270 nan 0.000 0.497 86 M N 1.157 120.706 119.600 -0.085 0.000 2.284 86 M HA -0.065 4.379 4.480 -0.060 0.000 0.351 86 M C 1.529 177.739 176.300 -0.150 0.000 1.443 86 M CA 0.398 55.588 55.300 -0.183 0.000 1.031 86 M CB 0.486 32.831 32.600 -0.426 0.000 1.893 86 M HN -0.051 nan 8.290 nan 0.000 0.456 87 K N 2.332 122.657 120.400 -0.126 0.000 2.103 87 K HA -0.236 4.048 4.320 -0.060 0.000 0.207 87 K C 1.381 177.925 176.600 -0.095 0.000 1.048 87 K CA 1.854 58.090 56.287 -0.084 0.000 0.930 87 K CB 0.205 32.664 32.500 -0.067 0.000 0.716 87 K HN 0.632 nan 8.250 nan 0.000 0.444 88 Q N -0.722 118.970 119.800 -0.180 0.000 2.364 88 Q HA -0.105 4.199 4.340 -0.060 0.000 0.209 88 Q C 0.482 176.453 176.000 -0.049 0.000 0.977 88 Q CA 1.301 56.999 55.803 -0.175 0.000 0.885 88 Q CB 0.020 28.583 28.738 -0.292 0.000 0.941 88 Q HN 0.569 nan 8.270 nan 0.000 0.464 89 H N -1.784 117.228 119.070 -0.096 0.000 2.592 89 H HA 0.247 4.755 4.556 -0.079 0.000 0.279 89 H C 1.387 176.690 175.328 -0.041 0.000 1.089 89 H CA -0.014 55.990 56.048 -0.074 0.000 1.150 89 H CB 0.703 30.454 29.762 -0.019 0.000 1.575 89 H HN 0.123 nan 8.280 nan 0.000 0.547 90 S N 0.269 116.008 115.700 0.065 0.000 2.419 90 S HA -0.145 4.289 4.470 -0.060 0.000 0.233 90 S C 2.071 176.695 174.600 0.040 0.000 1.016 90 S CA 1.419 59.641 58.200 0.037 0.000 0.974 90 S CB -0.027 63.181 63.200 0.013 0.000 0.786 90 S HN 0.321 nan 8.310 nan 0.000 0.492 91 S N -0.137 115.592 115.700 0.047 0.000 2.540 91 S HA 0.414 4.848 4.470 -0.060 0.000 0.218 91 S C 0.379 175.012 174.600 0.056 0.000 0.977 91 S CA -0.537 57.704 58.200 0.068 0.000 0.918 91 S CB -0.227 63.041 63.200 0.113 0.000 0.806 91 S HN 0.437 nan 8.310 nan 0.000 0.496 92 L N 1.991 123.215 121.223 0.003 0.000 2.456 92 L HA 0.455 4.759 4.340 -0.060 0.000 0.257 92 L C 0.748 177.644 176.870 0.043 0.000 1.162 92 L CA -0.498 54.319 54.840 -0.039 0.000 0.808 92 L CB 1.019 43.044 42.059 -0.057 0.000 1.136 92 L HN 0.214 nan 8.230 nan 0.000 0.466 93 T N -4.599 109.993 114.554 0.064 0.000 2.864 93 T HA 0.226 4.540 4.350 -0.060 0.000 0.289 93 T C 0.860 175.639 174.700 0.132 0.000 1.082 93 T CA -0.053 62.088 62.100 0.070 0.000 1.009 93 T CB 1.507 70.408 68.868 0.055 0.000 1.234 93 T HN 0.723 nan 8.240 nan 0.000 0.526 94 T N -1.913 112.680 114.554 0.064 0.000 2.881 94 T HA 0.036 4.350 4.350 -0.060 0.000 0.270 94 T C 2.265 177.049 174.700 0.139 0.000 1.068 94 T CA 1.419 63.561 62.100 0.071 0.000 1.131 94 T CB -1.219 67.634 68.868 -0.026 0.000 0.871 94 T HN 0.916 nan 8.240 nan 0.000 0.479 95 G N 1.800 110.656 108.800 0.094 0.000 2.442 95 G HA2 -0.232 3.692 3.960 -0.060 0.000 0.219 95 G HA3 -0.232 3.692 3.960 -0.060 0.000 0.219 95 G C 1.710 176.649 174.900 0.065 0.000 1.141 95 G CA 0.687 45.829 45.100 0.071 0.000 0.763 95 G HN 0.576 nan 8.290 nan 0.000 0.554 96 N N 0.223 118.966 118.700 0.073 0.000 2.120 96 N HA -0.081 4.623 4.740 -0.060 0.000 0.188 96 N C 1.966 177.411 175.510 -0.108 0.000 1.024 96 N CA 1.069 54.103 53.050 -0.027 0.000 0.852 96 N CB -0.320 38.044 38.487 -0.204 0.000 1.003 96 N HN 0.386 nan 8.380 nan 0.000 0.424 97 F N 1.506 121.425 119.950 -0.052 0.000 2.206 97 F HA -0.080 4.432 4.527 -0.025 0.000 0.298 97 F C 2.627 178.505 175.800 0.130 0.000 1.090 97 F CA 0.662 58.664 58.000 0.002 0.000 1.323 97 F CB -0.239 38.764 39.000 0.005 0.000 1.028 97 F HN -0.026 nan 8.300 nan 0.000 0.492 98 E N 1.123 121.471 120.200 0.247 0.000 2.049 98 E HA -0.224 4.090 4.350 -0.060 0.000 0.198 98 E C 1.976 178.664 176.600 0.147 0.000 1.007 98 E CA 1.749 58.261 56.400 0.186 0.000 0.809 98 E CB -0.143 29.618 29.700 0.101 0.000 0.749 98 E HN 0.232 nan 8.360 nan 0.000 0.450 99 K N -0.313 120.088 120.400 0.002 0.000 2.026 99 K HA -0.159 4.125 4.320 -0.060 0.000 0.208 99 K C 2.186 178.862 176.600 0.127 0.000 1.048 99 K CA 1.267 57.447 56.287 -0.179 0.000 0.929 99 K CB -0.378 31.796 32.500 -0.545 0.000 0.713 99 K HN 0.146 nan 8.250 nan 0.000 0.439 100 L N 0.590 121.745 121.223 -0.112 0.000 2.013 100 L HA -0.174 4.130 4.340 -0.060 0.000 0.212 100 L C 1.892 178.623 176.870 -0.232 0.000 1.073 100 L CA 1.769 56.290 54.840 -0.532 0.000 0.753 100 L CB -0.472 41.044 42.059 -0.905 0.000 0.890 100 L HN 0.061 nan 8.230 nan 0.000 0.432 101 F N -1.702 118.280 119.950 0.052 0.000 2.259 101 F HA -0.121 4.366 4.527 -0.066 0.000 0.298 101 F C 2.323 178.235 175.800 0.186 0.000 1.088 101 F CA 1.259 59.344 58.000 0.142 0.000 1.358 101 F CB -0.605 38.487 39.000 0.153 0.000 1.040 101 F HN -0.125 nan 8.300 nan 0.000 0.505 102 V N 0.060 120.185 119.914 0.352 0.000 2.287 102 V HA -0.357 3.727 4.120 -0.060 0.000 0.248 102 V C 2.563 178.846 176.094 0.315 0.000 1.053 102 V CA 1.985 64.484 62.300 0.331 0.000 1.027 102 V CB -1.301 30.743 31.823 0.369 0.000 0.646 102 V HN 0.368 nan 8.190 nan 0.000 0.447 103 A N -0.601 122.440 122.820 0.368 0.000 1.930 103 A HA -0.159 4.125 4.320 -0.060 0.000 0.217 103 A C 2.241 179.946 177.584 0.201 0.000 1.175 103 A CA 1.949 54.169 52.037 0.305 0.000 0.627 103 A CB -0.504 18.757 19.000 0.435 0.000 0.815 103 A HN 0.521 nan 8.150 nan 0.000 0.443 104 L N -0.310 120.992 121.223 0.132 0.000 2.046 104 L HA -0.119 4.185 4.340 -0.060 0.000 0.208 104 L C 2.317 179.254 176.870 0.112 0.000 1.077 104 L CA 1.482 56.352 54.840 0.051 0.000 0.747 104 L CB -0.185 41.838 42.059 -0.060 0.000 0.896 104 L HN 0.190 nan 8.230 nan 0.000 0.432 105 V N -0.005 120.029 119.914 0.199 0.000 2.358 105 V HA -0.252 3.832 4.120 -0.060 0.000 0.246 105 V C 2.457 178.647 176.094 0.160 0.000 1.047 105 V CA 1.950 64.374 62.300 0.208 0.000 1.035 105 V CB -0.530 31.457 31.823 0.274 0.000 0.658 105 V HN 0.476 nan 8.190 nan 0.000 0.452 106 E N -0.779 119.521 120.200 0.166 0.000 2.058 106 E HA -0.288 4.026 4.350 -0.060 0.000 0.194 106 E C 2.110 178.779 176.600 0.114 0.000 0.997 106 E CA 2.009 58.487 56.400 0.131 0.000 0.801 106 E CB -0.266 29.510 29.700 0.126 0.000 0.746 106 E HN 0.770 nan 8.360 nan 0.000 0.450 107 Y N 0.865 121.169 120.300 0.007 0.000 2.145 107 Y HA -0.234 4.280 4.550 -0.059 0.000 0.286 107 Y C 2.218 178.093 175.900 -0.042 0.000 1.145 107 Y CA 1.722 59.807 58.100 -0.024 0.000 1.148 107 Y CB -0.116 38.309 38.460 -0.058 0.000 0.981 107 Y HN -0.031 nan 8.280 nan 0.000 0.507 108 M N -0.287 119.307 119.600 -0.009 0.000 2.117 108 M HA -0.229 4.215 4.480 -0.060 0.000 0.262 108 M C 2.250 178.586 176.300 0.060 0.000 1.065 108 M CA 1.865 57.088 55.300 -0.129 0.000 1.114 108 M CB -0.315 32.136 32.600 -0.248 0.000 1.361 108 M HN 0.183 nan 8.290 nan 0.000 0.408 109 R N -0.037 120.500 120.500 0.062 0.000 2.115 109 R HA -0.028 4.276 4.340 -0.060 0.000 0.230 109 R C 2.198 178.515 176.300 0.028 0.000 1.111 109 R CA 1.318 57.464 56.100 0.077 0.000 0.976 109 R CB -0.326 30.025 30.300 0.085 0.000 0.870 109 R HN 0.356 nan 8.270 nan 0.000 0.445 110 A N 0.319 123.119 122.820 -0.034 0.000 2.072 110 A HA 0.025 4.309 4.320 -0.060 0.000 0.216 110 A C 1.107 178.629 177.584 -0.103 0.000 1.156 110 A CA 0.098 52.096 52.037 -0.065 0.000 0.701 110 A CB 0.042 18.994 19.000 -0.080 0.000 0.816 110 A HN 0.203 nan 8.150 nan 0.000 0.458 111 S N -0.535 115.077 115.700 -0.146 0.000 2.572 111 S HA 0.343 4.777 4.470 -0.060 0.000 0.279 111 S C 1.548 176.141 174.600 -0.012 0.000 1.341 111 S CA 0.075 58.204 58.200 -0.119 0.000 1.043 111 S CB 1.025 64.210 63.200 -0.026 0.000 0.887 111 S HN 0.534 nan 8.310 nan 0.000 0.516 112 G N 2.950 111.742 108.800 -0.014 0.000 2.479 112 G HA2 -0.076 3.848 3.960 -0.060 0.000 0.220 112 G HA3 -0.076 3.848 3.960 -0.060 0.000 0.220 112 G C 0.515 175.411 174.900 -0.007 0.000 1.115 112 G CA 0.663 45.758 45.100 -0.008 0.000 0.757 112 G HN 0.735 nan 8.290 nan 0.000 0.560 113 Q N -0.054 119.742 119.800 -0.007 0.000 2.205 113 Q HA 0.457 4.761 4.340 -0.060 0.000 0.249 113 Q C -0.413 175.509 176.000 -0.130 0.000 0.948 113 Q CA -0.588 55.155 55.803 -0.099 0.000 0.895 113 Q CB 1.517 30.132 28.738 -0.204 0.000 1.249 113 Q HN 0.074 nan 8.270 nan 0.000 0.458 114 S N 1.505 117.094 115.700 -0.185 0.000 2.465 114 S HA 0.244 4.678 4.470 -0.060 0.000 0.280 114 S C -0.932 173.452 174.600 -0.360 0.000 1.232 114 S CA 0.034 58.150 58.200 -0.141 0.000 1.066 114 S CB -0.153 62.998 63.200 -0.081 0.000 0.929 114 S HN 0.258 nan 8.310 nan 0.000 0.494 115 F N 1.004 120.996 119.950 0.070 0.000 2.561 115 F HA 0.287 4.779 4.527 -0.058 0.000 0.321 115 F C 0.617 176.534 175.800 0.195 0.000 1.065 115 F CA -1.110 56.964 58.000 0.124 0.000 0.934 115 F CB 1.168 40.216 39.000 0.081 0.000 1.215 115 F HN 0.292 nan 8.300 nan 0.000 0.471 116 D N 0.996 121.707 120.400 0.520 0.000 2.619 116 D HA 0.124 4.728 4.640 -0.060 0.000 0.224 116 D C 0.831 177.449 176.300 0.530 0.000 1.133 116 D CA 0.341 54.593 54.000 0.420 0.000 1.017 116 D CB 0.397 41.411 40.800 0.356 0.000 1.077 116 D HN 0.411 nan 8.370 nan 0.000 0.503 117 S N 1.837 117.795 115.700 0.430 0.000 2.382 117 S HA -0.252 4.182 4.470 -0.060 0.000 0.228 117 S C 1.970 176.786 174.600 0.359 0.000 1.027 117 S CA 1.093 59.542 58.200 0.414 0.000 0.991 117 S CB -0.069 63.297 63.200 0.277 0.000 0.823 117 S HN 0.690 nan 8.310 nan 0.000 0.469 118 Q N 1.099 121.048 119.800 0.248 0.000 2.135 118 Q HA -0.072 4.233 4.340 -0.060 0.000 0.204 118 Q C 1.963 178.048 176.000 0.141 0.000 0.981 118 Q CA 1.742 57.647 55.803 0.170 0.000 0.856 118 Q CB -0.602 28.203 28.738 0.112 0.000 0.902 118 Q HN 0.352 nan 8.270 nan 0.000 0.425 119 S N 0.548 116.328 115.700 0.134 0.000 2.383 119 S HA -0.087 4.347 4.470 -0.060 0.000 0.227 119 S C 1.254 175.832 174.600 -0.036 0.000 1.026 119 S CA 1.104 59.274 58.200 -0.051 0.000 0.981 119 S CB -0.324 62.800 63.200 -0.125 0.000 0.818 119 S HN 0.523 nan 8.310 nan 0.000 0.472 120 W N 2.077 123.573 121.300 0.327 0.000 2.388 120 W HA -0.028 4.594 4.660 -0.064 0.000 0.294 120 W C 2.319 179.044 176.519 0.343 0.000 1.212 120 W CA 0.566 58.182 57.345 0.453 0.000 1.271 120 W CB -0.397 29.312 29.460 0.415 0.000 1.126 120 W HN 0.285 nan 8.180 nan 0.000 0.535 121 D N 0.489 121.134 120.400 0.408 0.000 2.097 121 D HA -0.208 4.397 4.640 -0.060 0.000 0.195 121 D C 2.125 178.481 176.300 0.094 0.000 0.989 121 D CA 1.366 55.515 54.000 0.249 0.000 0.827 121 D CB -0.114 40.805 40.800 0.199 0.000 0.966 121 D HN 0.124 nan 8.370 nan 0.000 0.456 122 R N -0.765 119.763 120.500 0.047 0.000 2.075 122 R HA -0.139 4.165 4.340 -0.060 0.000 0.232 122 R C 2.573 178.812 176.300 -0.102 0.000 1.126 122 R CA 1.108 57.179 56.100 -0.047 0.000 0.963 122 R CB -0.674 29.580 30.300 -0.077 0.000 0.858 122 R HN 0.207 nan 8.270 nan 0.000 0.435 123 F N 0.535 120.324 119.950 -0.268 0.000 2.095 123 F HA -0.123 4.372 4.527 -0.053 0.000 0.298 123 F C 2.007 177.565 175.800 -0.403 0.000 1.104 123 F CA 1.878 59.687 58.000 -0.318 0.000 1.232 123 F CB -0.622 38.212 39.000 -0.275 0.000 0.987 123 F HN 0.144 nan 8.300 nan 0.000 0.475 124 G N 0.122 108.543 108.800 -0.632 0.000 2.446 124 G HA2 -0.388 3.536 3.960 -0.060 0.000 0.217 124 G HA3 -0.388 3.536 3.960 -0.060 0.000 0.217 124 G C 1.537 176.039 174.900 -0.663 0.000 1.168 124 G CA 1.216 45.552 45.100 -1.275 0.000 0.771 124 G HN 0.359 nan 8.290 nan 0.000 0.551 125 K N 0.949 121.145 120.400 -0.340 0.000 2.032 125 K HA -0.078 4.206 4.320 -0.060 0.000 0.209 125 K C 2.283 178.735 176.600 -0.247 0.000 1.048 125 K CA 1.623 57.783 56.287 -0.211 0.000 0.927 125 K CB -0.342 32.087 32.500 -0.119 0.000 0.712 125 K HN 0.207 nan 8.250 nan 0.000 0.441 126 N N 0.413 118.943 118.700 -0.283 0.000 2.188 126 N HA -0.141 4.563 4.740 -0.060 0.000 0.184 126 N C 1.577 176.889 175.510 -0.330 0.000 1.018 126 N CA 1.103 53.997 53.050 -0.259 0.000 0.858 126 N CB -0.314 38.042 38.487 -0.218 0.000 0.989 126 N HN 0.180 nan 8.380 nan 0.000 0.426 127 L N 0.767 121.677 121.223 -0.522 0.000 2.056 127 L HA -0.010 4.294 4.340 -0.060 0.000 0.207 127 L C 1.981 178.627 176.870 -0.373 0.000 1.078 127 L CA 1.085 55.614 54.840 -0.518 0.000 0.749 127 L CB -0.486 41.103 42.059 -0.783 0.000 0.901 127 L HN -0.132 nan 8.230 nan 0.000 0.433 128 V N -1.033 118.681 119.914 -0.333 0.000 2.332 128 V HA -0.299 3.785 4.120 -0.060 0.000 0.248 128 V C 2.773 178.751 176.094 -0.194 0.000 1.055 128 V CA 1.890 64.053 62.300 -0.227 0.000 1.038 128 V CB -0.760 30.981 31.823 -0.137 0.000 0.651 128 V HN 0.642 nan 8.190 nan 0.000 0.450 129 S N -0.232 115.362 115.700 -0.178 0.000 2.370 129 S HA -0.215 4.219 4.470 -0.060 0.000 0.226 129 S C 2.109 176.622 174.600 -0.145 0.000 1.033 129 S CA 1.759 59.876 58.200 -0.139 0.000 1.011 129 S CB -0.341 62.785 63.200 -0.124 0.000 0.852 129 S HN 0.630 nan 8.310 nan 0.000 0.457 130 A N 1.108 123.824 122.820 -0.173 0.000 1.930 130 A HA 0.110 4.394 4.320 -0.060 0.000 0.217 130 A C 2.189 179.668 177.584 -0.174 0.000 1.175 130 A CA 1.225 53.167 52.037 -0.159 0.000 0.627 130 A CB -0.673 18.228 19.000 -0.164 0.000 0.815 130 A HN 0.577 nan 8.150 nan 0.000 0.443 131 L N -0.654 120.430 121.223 -0.232 0.000 2.046 131 L HA -0.168 4.136 4.340 -0.060 0.000 0.208 131 L C 2.941 179.697 176.870 -0.191 0.000 1.077 131 L CA 1.531 56.210 54.840 -0.268 0.000 0.747 131 L CB -0.531 41.269 42.059 -0.431 0.000 0.896 131 L HN 0.520 nan 8.230 nan 0.000 0.432 132 S N -0.761 114.844 115.700 -0.158 0.000 2.359 132 S HA -0.266 4.168 4.470 -0.060 0.000 0.224 132 S C 2.330 176.875 174.600 -0.091 0.000 1.035 132 S CA 1.946 60.080 58.200 -0.110 0.000 1.018 132 S CB -0.301 62.845 63.200 -0.091 0.000 0.876 132 S HN 0.432 nan 8.310 nan 0.000 0.448 133 S N 0.973 116.617 115.700 -0.093 0.000 2.370 133 S HA -0.015 4.419 4.470 -0.060 0.000 0.226 133 S C 1.842 176.398 174.600 -0.073 0.000 1.033 133 S CA 1.437 59.592 58.200 -0.076 0.000 1.011 133 S CB -0.805 62.349 63.200 -0.076 0.000 0.852 133 S HN 0.753 nan 8.310 nan 0.000 0.457 134 A N -0.487 122.280 122.820 -0.089 0.000 2.255 134 A HA 0.463 4.747 4.320 -0.060 0.000 0.206 134 A C 1.554 179.094 177.584 -0.074 0.000 1.193 134 A CA 0.983 52.971 52.037 -0.082 0.000 0.794 134 A CB -1.130 17.812 19.000 -0.096 0.000 0.794 134 A HN 1.393 nan 8.150 nan 0.000 0.481 135 G N -1.946 106.811 108.800 -0.071 0.000 2.192 135 G HA2 -0.210 3.714 3.960 -0.060 0.000 0.193 135 G HA3 -0.210 3.714 3.960 -0.060 0.000 0.193 135 G C 0.231 175.097 174.900 -0.055 0.000 0.999 135 G CA 0.058 45.125 45.100 -0.056 0.000 0.659 135 G HN 0.508 nan 8.290 nan 0.000 0.503 136 M N 1.911 121.465 119.600 -0.077 0.000 2.238 136 M HA 0.381 4.825 4.480 -0.060 0.000 0.350 136 M C 0.833 177.103 176.300 -0.049 0.000 1.321 136 M CA 0.199 55.456 55.300 -0.073 0.000 1.097 136 M CB 0.347 32.871 32.600 -0.127 0.000 1.713 136 M HN 0.115 nan 8.290 nan 0.000 0.455 137 K N 0.000 120.384 120.400 -0.026 0.000 2.780 137 K HA 0.000 4.284 4.320 -0.060 0.000 0.191 137 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 137 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 137 K HN 0.000 nan 8.250 nan 0.000 0.543