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 3lb2_1_B DATA FIRST_RESID 1 DATA SEQUENCE GFKQDIATIR GDLRTYAQDI FLAFLNKYPD ERRYFKNYVG KSDQELKSMA DATA SEQUENCE KFGDHTEKVF 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 175.025 174.900 0.208 0.000 0.946 1 G CA 0.000 45.188 45.100 0.147 0.000 0.502 2 F N 0.812 120.764 119.950 0.003 0.000 2.102 2 F HA 0.070 4.598 4.527 0.001 0.000 0.298 2 F C 2.651 178.432 175.800 -0.032 0.000 1.105 2 F CA 2.386 60.324 58.000 -0.103 0.000 1.239 2 F CB 0.181 38.977 39.000 -0.340 0.000 0.991 2 F HN 0.318 nan 8.300 nan 0.000 0.474 3 K N 0.196 120.620 120.400 0.041 0.000 2.032 3 K HA -0.255 4.067 4.320 0.002 0.000 0.209 3 K C 2.159 178.739 176.600 -0.032 0.000 1.048 3 K CA 1.813 58.076 56.287 -0.040 0.000 0.927 3 K CB -0.546 31.973 32.500 0.031 0.000 0.712 3 K HN 0.329 nan 8.250 nan 0.000 0.441 4 Q N 1.285 121.099 119.800 0.024 0.000 2.119 4 Q HA -0.121 4.220 4.340 0.002 0.000 0.201 4 Q C 1.354 177.385 176.000 0.052 0.000 0.972 4 Q CA 1.766 57.587 55.803 0.031 0.000 0.847 4 Q CB -0.179 28.579 28.738 0.033 0.000 0.903 4 Q HN 0.216 nan 8.270 nan 0.000 0.433 5 D N -0.152 120.324 120.400 0.126 0.000 2.149 5 D HA -0.159 4.482 4.640 0.002 0.000 0.198 5 D C 1.778 178.184 176.300 0.177 0.000 0.990 5 D CA 1.218 55.373 54.000 0.258 0.000 0.839 5 D CB -0.183 41.001 40.800 0.639 0.000 0.948 5 D HN 0.381 nan 8.370 nan 0.000 0.460 6 I N 1.072 121.689 120.570 0.078 0.000 2.163 6 I HA -0.291 3.880 4.170 0.002 0.000 0.243 6 I C 2.470 178.602 176.117 0.026 0.000 1.085 6 I CA 1.207 62.522 61.300 0.025 0.000 1.347 6 I CB -0.253 37.684 38.000 -0.106 0.000 1.044 6 I HN -0.058 nan 8.210 nan 0.000 0.408 7 A N 0.242 123.073 122.820 0.020 0.000 1.902 7 A HA -0.194 4.127 4.320 0.002 0.000 0.217 7 A C 2.384 179.994 177.584 0.043 0.000 1.181 7 A CA 2.375 54.428 52.037 0.027 0.000 0.623 7 A CB -1.068 17.943 19.000 0.019 0.000 0.818 7 A HN 0.388 nan 8.150 nan 0.000 0.443 8 T N 0.634 115.211 114.554 0.040 0.000 2.652 8 T HA -0.137 4.214 4.350 0.002 0.000 0.267 8 T C 1.820 176.568 174.700 0.080 0.000 1.039 8 T CA 1.559 63.685 62.100 0.044 0.000 1.153 8 T CB -0.318 68.528 68.868 -0.037 0.000 0.863 8 T HN 0.313 nan 8.240 nan 0.000 0.428 9 I N 1.253 121.815 120.570 -0.013 0.000 2.163 9 I HA -0.131 4.040 4.170 0.002 0.000 0.243 9 I C 2.552 178.745 176.117 0.126 0.000 1.085 9 I CA 1.538 62.805 61.300 -0.056 0.000 1.347 9 I CB -1.023 36.888 38.000 -0.148 0.000 1.044 9 I HN 0.241 nan 8.210 nan 0.000 0.408 10 R N 0.403 120.953 120.500 0.084 0.000 2.127 10 R HA -0.119 4.222 4.340 0.002 0.000 0.238 10 R C 2.279 178.637 176.300 0.096 0.000 1.134 10 R CA 1.250 57.401 56.100 0.085 0.000 0.975 10 R CB -0.608 29.727 30.300 0.059 0.000 0.865 10 R HN 0.472 nan 8.270 nan 0.000 0.447 11 G N -0.440 108.426 108.800 0.111 0.000 2.559 11 G HA2 -0.167 3.795 3.960 0.002 0.000 0.216 11 G HA3 -0.167 3.795 3.960 0.002 0.000 0.216 11 G C 0.457 175.424 174.900 0.111 0.000 1.126 11 G CA 0.484 45.644 45.100 0.100 0.000 0.778 11 G HN 0.185 nan 8.290 nan 0.000 0.543 12 D N -0.748 119.755 120.400 0.172 0.000 3.220 12 D HA 0.091 4.732 4.640 0.002 0.000 0.309 12 D C 1.340 177.712 176.300 0.120 0.000 1.276 12 D CA -0.359 53.698 54.000 0.094 0.000 0.736 12 D CB 0.322 41.120 40.800 -0.004 0.000 1.304 12 D HN 0.117 nan 8.370 nan 0.000 0.582 13 L N 0.696 121.985 121.223 0.109 0.000 2.056 13 L HA -0.082 4.259 4.340 0.002 0.000 0.207 13 L C 2.442 179.313 176.870 0.001 0.000 1.078 13 L CA 1.360 56.258 54.840 0.096 0.000 0.749 13 L CB 0.131 42.240 42.059 0.083 0.000 0.901 13 L HN 0.007 nan 8.230 nan 0.000 0.433 14 R N -0.501 119.986 120.500 -0.021 0.000 2.091 14 R HA -0.159 4.182 4.340 0.002 0.000 0.238 14 R C 2.050 178.289 176.300 -0.102 0.000 1.136 14 R CA 2.454 58.519 56.100 -0.058 0.000 0.959 14 R CB -0.963 29.319 30.300 -0.031 0.000 0.856 14 R HN 0.351 nan 8.270 nan 0.000 0.437 15 T N -0.172 114.311 114.554 -0.117 0.000 2.701 15 T HA -0.114 4.237 4.350 0.002 0.000 0.263 15 T C 1.427 175.991 174.700 -0.226 0.000 1.040 15 T CA 1.656 63.648 62.100 -0.180 0.000 1.147 15 T CB -0.467 68.251 68.868 -0.249 0.000 0.865 15 T HN 0.184 nan 8.240 nan 0.000 0.426 16 Y N 1.579 121.781 120.300 -0.164 0.000 2.181 16 Y HA 0.043 4.594 4.550 0.002 0.000 0.288 16 Y C 2.743 178.287 175.900 -0.592 0.000 1.146 16 Y CA 0.423 58.352 58.100 -0.285 0.000 1.164 16 Y CB -1.024 37.319 38.460 -0.194 0.000 0.982 16 Y HN 0.194 nan 8.280 nan 0.000 0.515 17 A N -0.067 122.444 122.820 -0.515 0.000 1.883 17 A HA -0.274 4.047 4.320 0.002 0.000 0.217 17 A C 2.142 179.303 177.584 -0.705 0.000 1.186 17 A CA 1.993 53.353 52.037 -1.127 0.000 0.624 17 A CB -0.787 17.789 19.000 -0.706 0.000 0.822 17 A HN 0.539 nan 8.150 nan 0.000 0.444 18 Q N -0.709 118.894 119.800 -0.328 0.000 2.084 18 Q HA -0.202 4.139 4.340 0.002 0.000 0.202 18 Q C 1.707 177.659 176.000 -0.079 0.000 0.978 18 Q CA 1.514 57.266 55.803 -0.084 0.000 0.844 18 Q CB -0.280 28.490 28.738 0.053 0.000 0.898 18 Q HN 0.598 nan 8.270 nan 0.000 0.426 19 D N 0.388 120.668 120.400 -0.199 0.000 2.104 19 D HA -0.156 4.485 4.640 0.002 0.000 0.194 19 D C 1.688 177.751 176.300 -0.395 0.000 0.994 19 D CA 1.092 54.949 54.000 -0.238 0.000 0.830 19 D CB -0.072 40.556 40.800 -0.287 0.000 0.959 19 D HN 0.120 nan 8.370 nan 0.000 0.452 20 I N -0.090 120.123 120.570 -0.595 0.000 2.286 20 I HA -0.148 4.024 4.170 0.002 0.000 0.245 20 I C 2.005 178.099 176.117 -0.038 0.000 1.104 20 I CA 0.550 61.562 61.300 -0.480 0.000 1.397 20 I CB -0.546 37.157 38.000 -0.496 0.000 1.072 20 I HN -0.046 nan 8.210 nan 0.000 0.417 21 F N 0.963 120.810 119.950 -0.171 0.000 2.134 21 F HA -0.161 4.367 4.527 0.002 0.000 0.299 21 F C 2.205 178.077 175.800 0.119 0.000 1.097 21 F CA 1.528 59.554 58.000 0.044 0.000 1.264 21 F CB -0.542 38.426 39.000 -0.054 0.000 1.001 21 F HN -0.043 nan 8.300 nan 0.000 0.479 22 L N -0.272 120.941 121.223 -0.016 0.000 2.046 22 L HA -0.199 4.142 4.340 0.002 0.000 0.208 22 L C 2.776 179.596 176.870 -0.082 0.000 1.077 22 L CA 1.195 55.968 54.840 -0.112 0.000 0.747 22 L CB -1.197 40.831 42.059 -0.051 0.000 0.896 22 L HN 0.200 nan 8.230 nan 0.000 0.432 23 A N -0.080 122.737 122.820 -0.004 0.000 1.908 23 A HA -0.280 4.041 4.320 0.002 0.000 0.218 23 A C 2.170 179.810 177.584 0.093 0.000 1.181 23 A CA 1.707 53.776 52.037 0.053 0.000 0.627 23 A CB -0.834 18.239 19.000 0.121 0.000 0.818 23 A HN 0.420 nan 8.150 nan 0.000 0.445 24 F N 0.764 120.715 119.950 0.002 0.000 2.075 24 F HA -0.151 4.377 4.527 0.002 0.000 0.297 24 F C 1.893 177.729 175.800 0.060 0.000 1.113 24 F CA 1.836 59.899 58.000 0.105 0.000 1.218 24 F CB -0.482 38.604 39.000 0.143 0.000 0.984 24 F HN 0.138 nan 8.300 nan 0.000 0.472 25 L N 0.253 121.264 121.223 -0.353 0.000 2.083 25 L HA -0.241 4.101 4.340 0.002 0.000 0.209 25 L C 2.207 178.905 176.870 -0.287 0.000 1.083 25 L CA 1.251 55.812 54.840 -0.464 0.000 0.752 25 L CB -0.878 40.881 42.059 -0.501 0.000 0.899 25 L HN 0.228 nan 8.230 nan 0.000 0.433 26 N N 0.141 118.715 118.700 -0.211 0.000 2.270 26 N HA -0.157 4.584 4.740 0.002 0.000 0.181 26 N C 1.789 177.183 175.510 -0.194 0.000 1.016 26 N CA 0.986 53.936 53.050 -0.166 0.000 0.870 26 N CB -0.009 38.405 38.487 -0.122 0.000 0.979 26 N HN 0.323 nan 8.380 nan 0.000 0.431 27 K N -0.178 120.072 120.400 -0.249 0.000 2.103 27 K HA -0.070 4.251 4.320 0.002 0.000 0.204 27 K C -0.202 176.008 176.600 -0.651 0.000 1.052 27 K CA 1.027 57.036 56.287 -0.465 0.000 0.945 27 K CB 0.151 32.313 32.500 -0.564 0.000 0.722 27 K HN 0.131 nan 8.250 nan 0.000 0.443 28 Y N 0.072 120.244 120.300 -0.213 0.000 2.562 28 Y HA 0.257 4.808 4.550 0.002 0.000 0.363 28 Y C -2.069 173.685 175.900 -0.242 0.000 0.991 28 Y CA -2.384 55.584 58.100 -0.219 0.000 1.121 28 Y CB 1.307 39.597 38.460 -0.283 0.000 1.159 28 Y HN 0.097 nan 8.280 nan 0.000 0.651 29 P HA -0.147 nan 4.420 nan 0.000 0.219 29 P C 0.447 177.744 177.300 -0.005 0.000 1.146 29 P CA 1.467 64.530 63.100 -0.062 0.000 0.808 29 P CB 0.536 32.203 31.700 -0.055 0.000 0.779 30 D N -0.516 119.902 120.400 0.031 0.000 2.371 30 D HA -0.086 4.555 4.640 0.002 0.000 0.221 30 D C 1.789 178.143 176.300 0.089 0.000 0.986 30 D CA 0.541 54.568 54.000 0.045 0.000 0.899 30 D CB -0.330 40.495 40.800 0.043 0.000 0.902 30 D HN 0.160 nan 8.370 nan 0.000 0.530 31 E N 0.262 120.539 120.200 0.129 0.000 2.338 31 E HA -0.092 4.259 4.350 0.002 0.000 0.197 31 E C 1.665 178.544 176.600 0.466 0.000 1.007 31 E CA 0.286 56.877 56.400 0.319 0.000 0.849 31 E CB 0.004 29.773 29.700 0.115 0.000 0.774 31 E HN 0.410 nan 8.360 nan 0.000 0.506 32 R N 0.777 121.447 120.500 0.283 0.000 2.241 32 R HA -0.110 4.231 4.340 0.002 0.000 0.224 32 R C 2.357 178.858 176.300 0.335 0.000 1.101 32 R CA 1.039 57.373 56.100 0.390 0.000 0.995 32 R CB -0.312 30.113 30.300 0.209 0.000 0.870 32 R HN 0.180 nan 8.270 nan 0.000 0.463 33 R N -0.327 120.231 120.500 0.098 0.000 2.241 33 R HA -0.140 4.201 4.340 0.002 0.000 0.224 33 R C 0.737 176.913 176.300 -0.206 0.000 1.101 33 R CA 1.388 57.420 56.100 -0.113 0.000 0.995 33 R CB -0.311 29.818 30.300 -0.286 0.000 0.870 33 R HN 0.261 nan 8.270 nan 0.000 0.463 34 Y N -0.145 120.180 120.300 0.041 0.000 2.546 34 Y HA 0.237 4.788 4.550 0.002 0.000 0.287 34 Y C 0.211 175.854 175.900 -0.427 0.000 1.158 34 Y CA -0.032 57.938 58.100 -0.217 0.000 1.307 34 Y CB 0.152 38.413 38.460 -0.332 0.000 1.036 34 Y HN -0.093 nan 8.280 nan 0.000 0.532 35 F N -0.447 119.611 119.950 0.181 0.000 2.572 35 F HA 0.529 5.057 4.527 0.002 0.000 0.342 35 F C 0.031 175.784 175.800 -0.078 0.000 1.064 35 F CA -1.466 56.570 58.000 0.060 0.000 1.008 35 F CB 0.970 40.050 39.000 0.133 0.000 1.303 35 F HN -0.460 nan 8.300 nan 0.000 0.492 36 K N 1.114 121.499 120.400 -0.025 0.000 2.270 36 K HA 0.267 4.588 4.320 0.002 0.000 0.255 36 K C -0.438 176.039 176.600 -0.205 0.000 0.936 36 K CA -0.628 55.612 56.287 -0.077 0.000 0.809 36 K CB 1.323 33.803 32.500 -0.034 0.000 1.131 36 K HN 0.734 nan 8.250 nan 0.000 0.427 37 N N 0.234 118.908 118.700 -0.042 0.000 2.708 37 N HA -0.246 4.495 4.740 0.002 0.000 0.249 37 N C -0.402 175.235 175.510 0.212 0.000 1.097 37 N CA 1.159 54.239 53.050 0.049 0.000 0.710 37 N CB -1.988 36.532 38.487 0.055 0.000 1.032 37 N HN 0.553 nan 8.380 nan 0.000 0.551 38 Y N -0.682 119.689 120.300 0.119 0.000 2.507 38 Y HA 0.313 4.864 4.550 0.002 0.000 0.263 38 Y C 1.624 177.532 175.900 0.013 0.000 1.093 38 Y CA -0.063 58.081 58.100 0.072 0.000 1.285 38 Y CB -0.366 38.160 38.460 0.109 0.000 1.115 38 Y HN 0.433 nan 8.280 nan 0.000 0.533 39 V N -1.185 118.833 119.914 0.173 0.000 2.924 39 V HA 0.581 4.702 4.120 0.002 0.000 0.305 39 V C 1.291 177.413 176.094 0.046 0.000 1.073 39 V CA -0.057 62.292 62.300 0.082 0.000 1.098 39 V CB 0.640 32.498 31.823 0.060 0.000 1.000 39 V HN 0.585 nan 8.190 nan 0.000 0.484 40 G N 2.094 110.901 108.800 0.012 0.000 2.143 40 G HA2 -0.230 3.731 3.960 0.002 0.000 0.248 40 G HA3 -0.230 3.731 3.960 0.002 0.000 0.248 40 G C -0.011 174.877 174.900 -0.020 0.000 0.991 40 G CA 0.602 45.699 45.100 -0.004 0.000 0.689 40 G HN 0.984 nan 8.290 nan 0.000 0.522 41 K N 0.358 120.736 120.400 -0.038 0.000 2.422 41 K HA 0.611 4.932 4.320 0.002 0.000 0.251 41 K C 0.525 177.056 176.600 -0.115 0.000 0.933 41 K CA -0.145 56.098 56.287 -0.074 0.000 0.798 41 K CB 1.914 34.365 32.500 -0.081 0.000 1.238 41 K HN 0.350 nan 8.250 nan 0.000 0.428 42 S N 0.056 115.685 115.700 -0.118 0.000 2.624 42 S HA -0.008 4.463 4.470 0.002 0.000 0.263 42 S C 0.961 175.443 174.600 -0.198 0.000 1.287 42 S CA -0.143 57.977 58.200 -0.134 0.000 0.990 42 S CB 1.038 64.176 63.200 -0.103 0.000 0.950 42 S HN 0.803 nan 8.310 nan 0.000 0.561 43 D N 0.338 120.622 120.400 -0.192 0.000 2.116 43 D HA -0.212 4.429 4.640 0.002 0.000 0.193 43 D C 1.842 177.988 176.300 -0.256 0.000 0.998 43 D CA 1.758 55.614 54.000 -0.239 0.000 0.836 43 D CB -0.241 40.464 40.800 -0.159 0.000 0.951 43 D HN 0.545 nan 8.370 nan 0.000 0.449 44 Q N -0.054 119.641 119.800 -0.175 0.000 2.167 44 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 44 Q C 2.280 178.180 176.000 -0.167 0.000 0.970 44 Q CA 0.976 56.690 55.803 -0.148 0.000 0.855 44 Q CB -0.189 28.491 28.738 -0.098 0.000 0.911 44 Q HN 0.599 nan 8.270 nan 0.000 0.438 45 E N 0.480 120.577 120.200 -0.171 0.000 2.051 45 E HA -0.134 4.217 4.350 0.002 0.000 0.192 45 E C 2.187 178.643 176.600 -0.241 0.000 0.991 45 E CA 0.723 57.028 56.400 -0.159 0.000 0.799 45 E CB -0.066 29.560 29.700 -0.124 0.000 0.748 45 E HN 0.233 nan 8.360 nan 0.000 0.449 46 L N 0.895 121.870 121.223 -0.414 0.000 2.012 46 L HA -0.222 4.119 4.340 0.002 0.000 0.210 46 L C 2.304 178.707 176.870 -0.778 0.000 1.073 46 L CA 1.336 55.709 54.840 -0.779 0.000 0.748 46 L CB -0.335 40.930 42.059 -1.323 0.000 0.891 46 L HN 0.031 nan 8.230 nan 0.000 0.431 47 K N -0.861 119.209 120.400 -0.551 0.000 2.362 47 K HA -0.069 4.252 4.320 0.002 0.000 0.200 47 K C 1.914 178.471 176.600 -0.072 0.000 1.046 47 K CA 0.863 57.023 56.287 -0.211 0.000 0.952 47 K CB -0.018 32.411 32.500 -0.118 0.000 0.753 47 K HN 0.095 nan 8.250 nan 0.000 0.466 48 S N 0.370 116.009 115.700 -0.103 0.000 2.556 48 S HA 0.203 4.674 4.470 0.002 0.000 0.216 48 S C 0.439 175.030 174.600 -0.015 0.000 0.970 48 S CA -0.173 58.001 58.200 -0.043 0.000 0.912 48 S CB 0.153 63.324 63.200 -0.048 0.000 0.790 48 S HN 0.178 nan 8.310 nan 0.000 0.504 49 M N 0.631 120.224 119.600 -0.011 0.000 2.245 49 M HA 0.174 4.655 4.480 0.002 0.000 0.330 49 M C 1.656 177.999 176.300 0.071 0.000 1.098 49 M CA -0.179 55.151 55.300 0.050 0.000 1.172 49 M CB 0.409 33.077 32.600 0.113 0.000 1.467 49 M HN 0.211 nan 8.290 nan 0.000 0.454 50 A N 2.180 125.033 122.820 0.055 0.000 1.908 50 A HA -0.121 4.200 4.320 0.002 0.000 0.218 50 A C 1.696 179.285 177.584 0.008 0.000 1.181 50 A CA 1.642 53.698 52.037 0.031 0.000 0.627 50 A CB -0.117 18.897 19.000 0.023 0.000 0.818 50 A HN 0.726 nan 8.150 nan 0.000 0.445 51 K N -2.242 118.149 120.400 -0.016 0.000 2.438 51 K HA 0.243 4.564 4.320 0.002 0.000 0.206 51 K C 0.946 177.448 176.600 -0.163 0.000 1.081 51 K CA -0.260 55.898 56.287 -0.214 0.000 1.053 51 K CB -0.150 32.024 32.500 -0.543 0.000 0.908 51 K HN 0.458 nan 8.250 nan 0.000 0.556 52 F N 1.888 121.815 119.950 -0.039 0.000 2.046 52 F HA -0.183 4.345 4.527 0.002 0.000 0.297 52 F C 2.019 177.825 175.800 0.009 0.000 1.123 52 F CA 2.318 60.336 58.000 0.029 0.000 1.199 52 F CB -0.437 38.529 39.000 -0.056 0.000 0.972 52 F HN 0.108 nan 8.300 nan 0.000 0.474 53 G N -0.454 108.417 108.800 0.118 0.000 2.418 53 G HA2 -0.262 3.699 3.960 0.002 0.000 0.217 53 G HA3 -0.262 3.699 3.960 0.002 0.000 0.217 53 G C 1.308 176.181 174.900 -0.045 0.000 1.158 53 G CA 1.063 46.165 45.100 0.004 0.000 0.771 53 G HN 0.360 nan 8.290 nan 0.000 0.545 54 D N 0.182 120.576 120.400 -0.011 0.000 2.097 54 D HA -0.077 4.565 4.640 0.002 0.000 0.195 54 D C 2.244 178.619 176.300 0.125 0.000 0.989 54 D CA 0.966 54.989 54.000 0.039 0.000 0.827 54 D CB -0.380 40.444 40.800 0.041 0.000 0.966 54 D HN 0.275 nan 8.370 nan 0.000 0.456 55 H N 0.078 119.128 119.070 -0.032 0.000 2.357 55 H HA 0.005 4.562 4.556 0.002 0.000 0.301 55 H C 2.202 177.449 175.328 -0.136 0.000 1.082 55 H CA 1.468 57.486 56.048 -0.049 0.000 1.342 55 H CB -0.798 28.970 29.762 0.009 0.000 1.389 55 H HN 0.097 nan 8.280 nan 0.000 0.511 56 T N 0.353 114.820 114.554 -0.146 0.000 2.788 56 T HA -0.143 4.208 4.350 0.002 0.000 0.268 56 T C 1.919 176.606 174.700 -0.022 0.000 1.044 56 T CA 1.429 63.381 62.100 -0.246 0.000 1.139 56 T CB -0.015 68.552 68.868 -0.502 0.000 0.867 56 T HN 0.434 nan 8.240 nan 0.000 0.454 57 E N 1.000 121.186 120.200 -0.024 0.000 2.077 57 E HA -0.137 4.214 4.350 0.002 0.000 0.193 57 E C 2.243 178.888 176.600 0.075 0.000 0.989 57 E CA 1.001 57.421 56.400 0.034 0.000 0.800 57 E CB 0.050 29.761 29.700 0.018 0.000 0.746 57 E HN 0.375 nan 8.360 nan 0.000 0.452 58 K N -0.057 120.375 120.400 0.054 0.000 2.063 58 K HA -0.143 4.178 4.320 0.002 0.000 0.208 58 K C 2.149 178.765 176.600 0.026 0.000 1.048 58 K CA 1.330 57.639 56.287 0.038 0.000 0.928 58 K CB -0.104 32.407 32.500 0.018 0.000 0.713 58 K HN 0.072 nan 8.250 nan 0.000 0.442 59 V N 0.766 120.689 119.914 0.014 0.000 2.261 59 V HA -0.238 3.884 4.120 0.002 0.000 0.246 59 V C 1.999 178.043 176.094 -0.083 0.000 1.047 59 V CA 1.822 64.092 62.300 -0.051 0.000 1.015 59 V CB -0.497 31.253 31.823 -0.122 0.000 0.642 59 V HN 0.186 nan 8.190 nan 0.000 0.446 60 F N 0.267 120.172 119.950 -0.076 0.000 2.325 60 F HA -0.061 4.467 4.527 0.001 0.000 0.299 60 F C 2.363 178.160 175.800 -0.005 0.000 1.090 60 F CA 0.990 58.960 58.000 -0.049 0.000 1.392 60 F CB -0.422 38.527 39.000 -0.085 0.000 1.053 60 F HN 0.172 nan 8.300 nan 0.000 0.521 61 N N 0.491 119.274 118.700 0.138 0.000 2.069 61 N HA -0.190 4.551 4.740 0.002 0.000 0.191 61 N C 1.895 177.445 175.510 0.066 0.000 1.031 61 N CA 1.198 54.301 53.050 0.088 0.000 0.852 61 N CB -0.735 37.790 38.487 0.064 0.000 1.018 61 N HN 0.207 nan 8.380 nan 0.000 0.423 62 L N 0.862 122.113 121.223 0.045 0.000 2.056 62 L HA 0.063 4.404 4.340 0.002 0.000 0.207 62 L C 2.246 179.159 176.870 0.071 0.000 1.078 62 L CA 1.301 56.169 54.840 0.047 0.000 0.749 62 L CB -0.652 41.427 42.059 0.033 0.000 0.901 62 L HN 0.170 nan 8.230 nan 0.000 0.433 63 M N -1.591 118.029 119.600 0.034 0.000 2.106 63 M HA -0.272 4.209 4.480 0.002 0.000 0.259 63 M C 1.997 178.402 176.300 0.175 0.000 1.068 63 M CA 1.850 57.209 55.300 0.098 0.000 1.100 63 M CB -0.030 32.500 32.600 -0.118 0.000 1.351 63 M HN 0.292 nan 8.290 nan 0.000 0.404 64 M N -0.014 119.658 119.600 0.120 0.000 2.229 64 M HA -0.135 4.346 4.480 0.002 0.000 0.264 64 M C 1.823 178.164 176.300 0.068 0.000 1.063 64 M CA 1.378 56.739 55.300 0.103 0.000 1.114 64 M CB -1.421 31.233 32.600 0.090 0.000 1.387 64 M HN 0.220 nan 8.290 nan 0.000 0.420 65 E N 0.238 120.483 120.200 0.075 0.000 2.051 65 E HA -0.109 4.242 4.350 0.002 0.000 0.192 65 E C 2.350 179.001 176.600 0.085 0.000 0.991 65 E CA 1.125 57.564 56.400 0.064 0.000 0.799 65 E CB -0.644 29.091 29.700 0.058 0.000 0.748 65 E HN 0.316 nan 8.360 nan 0.000 0.449 66 V N 1.732 121.729 119.914 0.138 0.000 2.343 66 V HA -0.243 3.878 4.120 0.002 0.000 0.247 66 V C 2.470 178.702 176.094 0.231 0.000 1.051 66 V CA 1.807 64.232 62.300 0.207 0.000 1.036 66 V CB -0.916 31.080 31.823 0.289 0.000 0.654 66 V HN 0.251 nan 8.190 nan 0.000 0.451 67 A N 0.091 122.983 122.820 0.122 0.000 1.902 67 A HA -0.281 4.041 4.320 0.002 0.000 0.217 67 A C 1.925 179.465 177.584 -0.073 0.000 1.181 67 A CA 2.287 54.186 52.037 -0.230 0.000 0.623 67 A CB -0.706 17.980 19.000 -0.523 0.000 0.818 67 A HN 0.572 nan 8.150 nan 0.000 0.443 68 D N -0.997 119.381 120.400 -0.037 0.000 2.178 68 D HA -0.059 4.582 4.640 0.002 0.000 0.202 68 D C 2.126 178.442 176.300 0.027 0.000 0.974 68 D CA 0.907 54.898 54.000 -0.016 0.000 0.841 68 D CB -0.110 40.687 40.800 -0.005 0.000 0.953 68 D HN 0.374 nan 8.370 nan 0.000 0.478 69 R N 0.329 120.858 120.500 0.049 0.000 2.276 69 R HA 0.256 4.597 4.340 0.002 0.000 0.203 69 R C 0.645 176.982 176.300 0.061 0.000 1.017 69 R CA -0.031 56.100 56.100 0.052 0.000 1.010 69 R CB 0.151 30.483 30.300 0.054 0.000 0.900 69 R HN 0.067 nan 8.270 nan 0.000 0.469 70 A N 0.932 123.806 122.820 0.090 0.000 2.406 70 A HA 0.210 4.531 4.320 0.002 0.000 0.243 70 A C -0.061 177.547 177.584 0.041 0.000 1.082 70 A CA 0.327 52.418 52.037 0.090 0.000 0.786 70 A CB 0.521 19.613 19.000 0.153 0.000 1.029 70 A HN 0.054 nan 8.150 nan 0.000 0.495 71 T N 1.507 116.065 114.554 0.007 0.000 2.792 71 T HA 0.466 4.817 4.350 0.002 0.000 0.280 71 T C -0.794 173.870 174.700 -0.061 0.000 0.990 71 T CA -0.011 62.078 62.100 -0.018 0.000 0.960 71 T CB 0.814 69.672 68.868 -0.016 0.000 0.939 71 T HN 0.700 nan 8.240 nan 0.000 0.439 72 D N 1.319 121.667 120.400 -0.087 0.000 2.701 72 D HA -0.189 4.452 4.640 0.002 0.000 0.235 72 D C 0.711 176.870 176.300 -0.235 0.000 1.155 72 D CA 0.775 54.688 54.000 -0.145 0.000 0.649 72 D CB -1.548 39.192 40.800 -0.099 0.000 1.050 72 D HN 0.964 nan 8.370 nan 0.000 0.425 73 C N -2.798 116.291 119.300 -0.352 0.000 4.392 73 C HA -0.212 4.249 4.460 0.002 0.000 0.280 73 C C 0.862 175.793 174.990 -0.099 0.000 1.381 73 C CA 0.282 59.027 59.018 -0.455 0.000 1.871 73 C CB -2.355 25.012 27.740 -0.622 0.000 1.323 73 C HN 0.447 nan 8.230 nan 0.000 0.772 74 V N 2.966 122.842 119.914 -0.063 0.000 2.333 74 V HA 0.418 4.539 4.120 0.002 0.000 0.274 74 V C -1.245 174.863 176.094 0.023 0.000 1.028 74 V CA -0.975 61.301 62.300 -0.041 0.000 0.851 74 V CB 1.370 33.156 31.823 -0.062 0.000 1.000 74 V HN 0.185 nan 8.190 nan 0.000 0.456 75 P HA 0.230 nan 4.420 nan 0.000 0.274 75 P C -0.294 177.014 177.300 0.013 0.000 1.237 75 P CA -0.416 62.733 63.100 0.081 0.000 0.793 75 P CB 1.105 32.822 31.700 0.029 0.000 0.977 76 L N 1.234 122.474 121.223 0.029 0.000 2.456 76 L HA 0.059 4.400 4.340 0.002 0.000 0.272 76 L C 2.023 178.882 176.870 -0.018 0.000 1.189 76 L CA -0.256 54.587 54.840 0.005 0.000 0.846 76 L CB 0.104 42.172 42.059 0.015 0.000 1.111 76 L HN 0.455 nan 8.230 nan 0.000 0.475 77 A N 2.002 124.805 122.820 -0.029 0.000 1.972 77 A HA -0.167 4.154 4.320 0.002 0.000 0.219 77 A C 2.325 179.888 177.584 -0.034 0.000 1.169 77 A CA 1.753 53.765 52.037 -0.041 0.000 0.635 77 A CB -0.534 18.441 19.000 -0.040 0.000 0.810 77 A HN 0.907 nan 8.150 nan 0.000 0.446 78 S N 0.110 115.798 115.700 -0.020 0.000 2.382 78 S HA -0.189 4.282 4.470 0.002 0.000 0.228 78 S C 1.462 176.055 174.600 -0.012 0.000 1.027 78 S CA 1.392 59.583 58.200 -0.015 0.000 0.991 78 S CB -0.465 62.731 63.200 -0.007 0.000 0.823 78 S HN 0.520 nan 8.310 nan 0.000 0.469 79 D N 2.291 122.689 120.400 -0.004 0.000 2.117 79 D HA 0.076 4.717 4.640 0.002 0.000 0.198 79 D C 2.337 178.627 176.300 -0.017 0.000 0.982 79 D CA 1.394 55.399 54.000 0.008 0.000 0.828 79 D CB -0.639 40.183 40.800 0.037 0.000 0.967 79 D HN 0.533 nan 8.370 nan 0.000 0.464 80 A N 1.011 123.801 122.820 -0.050 0.000 1.883 80 A HA -0.235 4.086 4.320 0.002 0.000 0.217 80 A C 2.009 179.545 177.584 -0.080 0.000 1.186 80 A CA 1.647 53.625 52.037 -0.099 0.000 0.624 80 A CB -0.921 18.003 19.000 -0.128 0.000 0.822 80 A HN 0.274 nan 8.150 nan 0.000 0.444 81 N N -1.120 117.547 118.700 -0.055 0.000 2.104 81 N HA -0.153 4.588 4.740 0.002 0.000 0.190 81 N C 1.684 177.179 175.510 -0.026 0.000 1.024 81 N CA 1.801 54.826 53.050 -0.042 0.000 0.853 81 N CB -0.091 38.376 38.487 -0.033 0.000 1.008 81 N HN 0.467 nan 8.380 nan 0.000 0.424 82 T N 1.645 116.190 114.554 -0.016 0.000 2.684 82 T HA -0.124 4.227 4.350 0.002 0.000 0.267 82 T C 1.953 176.661 174.700 0.012 0.000 1.036 82 T CA 0.928 63.024 62.100 -0.007 0.000 1.148 82 T CB -0.239 68.629 68.868 -0.001 0.000 0.863 82 T HN 0.196 nan 8.240 nan 0.000 0.436 83 L N 0.616 121.860 121.223 0.034 0.000 2.083 83 L HA -0.067 4.274 4.340 0.002 0.000 0.209 83 L C 2.632 179.603 176.870 0.169 0.000 1.083 83 L CA 0.763 55.687 54.840 0.140 0.000 0.752 83 L CB -0.607 41.496 42.059 0.073 0.000 0.899 83 L HN 0.154 nan 8.230 nan 0.000 0.433 84 V N -0.887 119.038 119.914 0.017 0.000 2.427 84 V HA -0.220 3.901 4.120 0.002 0.000 0.248 84 V C 2.385 178.501 176.094 0.037 0.000 1.051 84 V CA 1.396 63.698 62.300 0.004 0.000 1.048 84 V CB -0.409 31.381 31.823 -0.054 0.000 0.666 84 V HN 0.464 nan 8.190 nan 0.000 0.456 85 Q N -1.023 118.785 119.800 0.014 0.000 2.389 85 Q HA 0.168 4.509 4.340 0.002 0.000 0.204 85 Q C 1.029 177.021 176.000 -0.014 0.000 0.944 85 Q CA 0.172 55.974 55.803 -0.001 0.000 0.908 85 Q CB -0.101 28.629 28.738 -0.013 0.000 1.002 85 Q HN 0.535 nan 8.270 nan 0.000 0.493 86 M N 2.069 121.649 119.600 -0.033 0.000 2.290 86 M HA -0.097 4.384 4.480 0.002 0.000 0.356 86 M C 1.513 177.760 176.300 -0.088 0.000 1.448 86 M CA 0.406 55.635 55.300 -0.118 0.000 0.993 86 M CB 0.486 32.894 32.600 -0.321 0.000 1.934 86 M HN 0.062 nan 8.290 nan 0.000 0.461 87 K N 2.136 122.489 120.400 -0.080 0.000 2.152 87 K HA -0.234 4.087 4.320 0.002 0.000 0.206 87 K C 1.129 177.701 176.600 -0.046 0.000 1.048 87 K CA 1.631 57.890 56.287 -0.046 0.000 0.933 87 K CB -0.179 32.297 32.500 -0.041 0.000 0.721 87 K HN 0.620 nan 8.250 nan 0.000 0.447 88 Q N 0.508 120.239 119.800 -0.114 0.000 2.364 88 Q HA -0.059 4.282 4.340 0.002 0.000 0.207 88 Q C 0.738 176.763 176.000 0.040 0.000 0.970 88 Q CA 1.280 57.026 55.803 -0.095 0.000 0.888 88 Q CB -0.105 28.523 28.738 -0.183 0.000 0.951 88 Q HN 0.658 nan 8.270 nan 0.000 0.469 89 H N -1.259 117.800 119.070 -0.018 0.000 2.542 89 H HA 0.157 4.714 4.556 0.002 0.000 0.283 89 H C 1.520 176.852 175.328 0.006 0.000 1.059 89 H CA 0.148 56.197 56.048 0.001 0.000 1.162 89 H CB 0.618 30.421 29.762 0.068 0.000 1.539 89 H HN 0.280 nan 8.280 nan 0.000 0.543 90 S N -0.141 115.623 115.700 0.107 0.000 2.419 90 S HA -0.134 4.337 4.470 0.002 0.000 0.233 90 S C 1.795 176.433 174.600 0.063 0.000 1.016 90 S CA 1.235 59.475 58.200 0.067 0.000 0.974 90 S CB -0.048 63.175 63.200 0.039 0.000 0.786 90 S HN 0.144 nan 8.310 nan 0.000 0.492 91 S N 1.043 116.785 115.700 0.070 0.000 2.556 91 S HA 0.427 4.898 4.470 0.002 0.000 0.216 91 S C 0.378 175.008 174.600 0.050 0.000 0.970 91 S CA -0.339 57.916 58.200 0.090 0.000 0.912 91 S CB -0.217 63.080 63.200 0.162 0.000 0.790 91 S HN 0.416 nan 8.310 nan 0.000 0.504 92 L N 2.035 123.253 121.223 -0.008 0.000 2.399 92 L HA 0.484 4.825 4.340 0.002 0.000 0.265 92 L C 0.700 177.574 176.870 0.007 0.000 1.089 92 L CA -0.511 54.279 54.840 -0.084 0.000 0.802 92 L CB 1.118 43.121 42.059 -0.093 0.000 1.180 92 L HN 0.129 nan 8.230 nan 0.000 0.454 93 T N -4.314 110.244 114.554 0.007 0.000 2.910 93 T HA 0.224 4.575 4.350 0.002 0.000 0.287 93 T C 0.969 175.730 174.700 0.102 0.000 1.050 93 T CA -0.050 62.074 62.100 0.039 0.000 1.011 93 T CB 1.521 70.406 68.868 0.028 0.000 1.195 93 T HN 0.727 nan 8.240 nan 0.000 0.540 94 T N -1.983 112.601 114.554 0.050 0.000 2.881 94 T HA 0.016 4.367 4.350 0.002 0.000 0.270 94 T C 2.267 177.038 174.700 0.118 0.000 1.068 94 T CA 1.374 63.510 62.100 0.060 0.000 1.131 94 T CB -1.236 67.607 68.868 -0.041 0.000 0.871 94 T HN 0.879 nan 8.240 nan 0.000 0.479 95 G N 1.698 110.538 108.800 0.067 0.000 2.450 95 G HA2 -0.239 3.722 3.960 0.002 0.000 0.220 95 G HA3 -0.239 3.722 3.960 0.002 0.000 0.220 95 G C 1.497 176.411 174.900 0.024 0.000 1.130 95 G CA 0.901 46.028 45.100 0.044 0.000 0.760 95 G HN 0.648 nan 8.290 nan 0.000 0.557 96 N N 0.053 118.753 118.700 0.001 0.000 2.120 96 N HA -0.057 4.684 4.740 0.002 0.000 0.188 96 N C 1.820 177.221 175.510 -0.182 0.000 1.024 96 N CA 1.190 54.165 53.050 -0.124 0.000 0.852 96 N CB -0.313 37.975 38.487 -0.332 0.000 1.003 96 N HN 0.382 nan 8.380 nan 0.000 0.424 97 F N 1.360 121.249 119.950 -0.102 0.000 2.146 97 F HA -0.048 4.480 4.527 0.002 0.000 0.298 97 F C 2.272 178.130 175.800 0.096 0.000 1.096 97 F CA 0.905 58.887 58.000 -0.030 0.000 1.275 97 F CB -0.232 38.748 39.000 -0.032 0.000 1.008 97 F HN 0.046 nan 8.300 nan 0.000 0.480 98 E N 0.466 120.796 120.200 0.217 0.000 2.058 98 E HA -0.248 4.103 4.350 0.002 0.000 0.194 98 E C 2.096 178.784 176.600 0.146 0.000 0.997 98 E CA 1.465 57.965 56.400 0.166 0.000 0.801 98 E CB -0.196 29.559 29.700 0.091 0.000 0.746 98 E HN 0.408 nan 8.360 nan 0.000 0.450 99 K N 0.419 120.829 120.400 0.017 0.000 2.026 99 K HA -0.177 4.144 4.320 0.002 0.000 0.208 99 K C 2.250 178.935 176.600 0.142 0.000 1.048 99 K CA 0.942 57.157 56.287 -0.120 0.000 0.929 99 K CB -0.250 31.949 32.500 -0.501 0.000 0.713 99 K HN 0.034 nan 8.250 nan 0.000 0.439 100 L N 0.555 121.715 121.223 -0.105 0.000 2.012 100 L HA -0.159 4.182 4.340 0.002 0.000 0.210 100 L C 1.890 178.641 176.870 -0.200 0.000 1.073 100 L CA 1.745 56.309 54.840 -0.462 0.000 0.748 100 L CB -0.466 41.075 42.059 -0.864 0.000 0.891 100 L HN 0.053 nan 8.230 nan 0.000 0.431 101 F N -1.654 118.320 119.950 0.040 0.000 2.259 101 F HA -0.118 4.410 4.527 0.002 0.000 0.298 101 F C 2.313 178.219 175.800 0.177 0.000 1.088 101 F CA 1.197 59.273 58.000 0.126 0.000 1.358 101 F CB -0.639 38.438 39.000 0.127 0.000 1.040 101 F HN -0.117 nan 8.300 nan 0.000 0.505 102 V N -0.002 120.112 119.914 0.332 0.000 2.287 102 V HA -0.341 3.780 4.120 0.002 0.000 0.248 102 V C 2.578 178.851 176.094 0.300 0.000 1.053 102 V CA 1.936 64.424 62.300 0.313 0.000 1.027 102 V CB -1.289 30.745 31.823 0.352 0.000 0.646 102 V HN 0.361 nan 8.190 nan 0.000 0.447 103 A N -0.490 122.542 122.820 0.354 0.000 1.902 103 A HA -0.186 4.135 4.320 0.002 0.000 0.217 103 A C 2.244 179.952 177.584 0.208 0.000 1.181 103 A CA 2.056 54.275 52.037 0.305 0.000 0.623 103 A CB -0.547 18.712 19.000 0.433 0.000 0.818 103 A HN 0.515 nan 8.150 nan 0.000 0.443 104 L N -0.246 121.055 121.223 0.131 0.000 2.017 104 L HA -0.139 4.202 4.340 0.002 0.000 0.208 104 L C 2.360 179.299 176.870 0.115 0.000 1.073 104 L CA 1.658 56.528 54.840 0.051 0.000 0.745 104 L CB -0.222 41.787 42.059 -0.083 0.000 0.894 104 L HN 0.193 nan 8.230 nan 0.000 0.432 105 V N 0.069 120.102 119.914 0.198 0.000 2.343 105 V HA -0.300 3.821 4.120 0.002 0.000 0.247 105 V C 2.495 178.688 176.094 0.165 0.000 1.051 105 V CA 2.138 64.564 62.300 0.210 0.000 1.036 105 V CB -0.622 31.360 31.823 0.266 0.000 0.654 105 V HN 0.587 nan 8.190 nan 0.000 0.451 106 E N -0.596 119.706 120.200 0.170 0.000 2.085 106 E HA -0.298 4.053 4.350 0.002 0.000 0.194 106 E C 2.196 178.869 176.600 0.122 0.000 0.994 106 E CA 1.829 58.310 56.400 0.136 0.000 0.801 106 E CB -0.304 29.475 29.700 0.132 0.000 0.743 106 E HN 0.701 nan 8.360 nan 0.000 0.453 107 Y N 0.786 121.102 120.300 0.027 0.000 2.128 107 Y HA -0.247 4.304 4.550 0.002 0.000 0.284 107 Y C 2.212 178.108 175.900 -0.007 0.000 1.154 107 Y CA 2.195 60.297 58.100 0.002 0.000 1.149 107 Y CB -0.162 38.279 38.460 -0.031 0.000 0.976 107 Y HN 0.048 nan 8.280 nan 0.000 0.505 108 M N -0.365 119.257 119.600 0.037 0.000 2.117 108 M HA -0.246 4.235 4.480 0.002 0.000 0.262 108 M C 2.253 178.603 176.300 0.083 0.000 1.065 108 M CA 1.821 57.098 55.300 -0.038 0.000 1.114 108 M CB -0.332 32.183 32.600 -0.142 0.000 1.361 108 M HN 0.195 nan 8.290 nan 0.000 0.408 109 R N -0.094 120.450 120.500 0.074 0.000 2.120 109 R HA -0.059 4.282 4.340 0.002 0.000 0.234 109 R C 2.106 178.423 176.300 0.029 0.000 1.123 109 R CA 1.399 57.546 56.100 0.078 0.000 0.975 109 R CB -0.335 30.015 30.300 0.083 0.000 0.866 109 R HN 0.358 nan 8.270 nan 0.000 0.446 110 A N 0.385 123.186 122.820 -0.033 0.000 2.178 110 A HA 0.038 4.359 4.320 0.002 0.000 0.211 110 A C 1.088 178.605 177.584 -0.110 0.000 1.157 110 A CA -0.009 51.987 52.037 -0.069 0.000 0.780 110 A CB 0.129 19.078 19.000 -0.085 0.000 0.828 110 A HN 0.181 nan 8.150 nan 0.000 0.476 111 S N -0.777 114.840 115.700 -0.139 0.000 2.585 111 S HA 0.379 4.850 4.470 0.002 0.000 0.273 111 S C 1.398 175.997 174.600 -0.002 0.000 1.339 111 S CA 0.076 58.215 58.200 -0.103 0.000 1.028 111 S CB 1.115 64.321 63.200 0.011 0.000 0.906 111 S HN 0.477 nan 8.310 nan 0.000 0.528 112 G N 1.532 110.332 108.800 -0.000 0.000 2.744 112 G HA2 0.036 3.997 3.960 0.002 0.000 0.211 112 G HA3 0.036 3.997 3.960 0.002 0.000 0.211 112 G C 0.458 175.348 174.900 -0.017 0.000 1.143 112 G CA 0.196 45.294 45.100 -0.003 0.000 0.788 112 G HN 0.657 nan 8.290 nan 0.000 0.534 113 Q N 0.970 120.756 119.800 -0.023 0.000 2.243 113 Q HA 0.410 4.751 4.340 0.002 0.000 0.252 113 Q C 0.718 176.563 176.000 -0.258 0.000 0.909 113 Q CA -0.355 55.328 55.803 -0.200 0.000 0.922 113 Q CB 1.305 29.818 28.738 -0.375 0.000 1.215 113 Q HN 0.076 nan 8.270 nan 0.000 0.427 114 S N 3.922 119.467 115.700 -0.258 0.000 3.544 114 S HA 0.210 4.682 4.470 0.002 0.000 0.227 114 S C -0.341 174.208 174.600 -0.085 0.000 1.387 114 S CA -0.532 57.598 58.200 -0.117 0.000 1.182 114 S CB -0.983 62.174 63.200 -0.071 0.000 1.243 114 S HN 0.468 nan 8.310 nan 0.000 0.467 115 F N 1.746 121.733 119.950 0.061 0.000 2.553 115 F HA 0.131 4.659 4.527 0.002 0.000 0.356 115 F C 1.264 177.173 175.800 0.182 0.000 1.142 115 F CA -0.433 57.632 58.000 0.108 0.000 1.322 115 F CB 0.384 39.414 39.000 0.049 0.000 1.126 115 F HN 0.244 nan 8.300 nan 0.000 0.599 116 D N 1.705 122.406 120.400 0.501 0.000 2.619 116 D HA 0.078 4.719 4.640 0.002 0.000 0.224 116 D C 0.858 177.468 176.300 0.516 0.000 1.133 116 D CA 0.156 54.397 54.000 0.402 0.000 1.017 116 D CB 0.174 41.170 40.800 0.327 0.000 1.077 116 D HN 0.406 nan 8.370 nan 0.000 0.503 117 S N 1.610 117.563 115.700 0.421 0.000 2.383 117 S HA -0.186 4.285 4.470 0.002 0.000 0.229 117 S C 1.820 176.632 174.600 0.354 0.000 1.030 117 S CA 0.805 59.246 58.200 0.402 0.000 1.002 117 S CB 0.012 63.371 63.200 0.265 0.000 0.829 117 S HN 0.524 nan 8.310 nan 0.000 0.467 118 Q N 1.169 121.117 119.800 0.246 0.000 2.124 118 Q HA 0.004 4.345 4.340 0.002 0.000 0.202 118 Q C 2.387 178.466 176.000 0.131 0.000 0.977 118 Q CA 1.106 57.008 55.803 0.166 0.000 0.850 118 Q CB -0.648 28.155 28.738 0.109 0.000 0.901 118 Q HN 0.478 nan 8.270 nan 0.000 0.429 119 S N -0.084 115.690 115.700 0.124 0.000 2.383 119 S HA -0.113 4.358 4.470 0.002 0.000 0.227 119 S C 1.503 176.051 174.600 -0.087 0.000 1.026 119 S CA 0.687 58.846 58.200 -0.068 0.000 0.981 119 S CB -0.291 62.829 63.200 -0.133 0.000 0.818 119 S HN 0.457 nan 8.310 nan 0.000 0.472 120 W N 2.505 123.979 121.300 0.291 0.000 2.388 120 W HA -0.102 4.559 4.660 0.002 0.000 0.294 120 W C 2.149 178.857 176.519 0.314 0.000 1.212 120 W CA 1.034 58.625 57.345 0.411 0.000 1.271 120 W CB -0.508 29.183 29.460 0.385 0.000 1.126 120 W HN 0.474 nan 8.180 nan 0.000 0.535 121 D N -0.025 120.603 120.400 0.379 0.000 2.117 121 D HA -0.216 4.425 4.640 0.002 0.000 0.198 121 D C 1.955 178.305 176.300 0.084 0.000 0.982 121 D CA 1.295 55.437 54.000 0.238 0.000 0.828 121 D CB -0.718 40.198 40.800 0.194 0.000 0.967 121 D HN -0.075 nan 8.370 nan 0.000 0.464 122 R N -0.295 120.220 120.500 0.025 0.000 2.081 122 R HA -0.037 4.304 4.340 0.002 0.000 0.235 122 R C 2.129 178.352 176.300 -0.128 0.000 1.131 122 R CA 1.216 57.273 56.100 -0.072 0.000 0.960 122 R CB -1.374 28.860 30.300 -0.109 0.000 0.856 122 R HN 0.373 nan 8.270 nan 0.000 0.436 123 F N -0.068 119.696 119.950 -0.309 0.000 2.095 123 F HA -0.085 4.443 4.527 0.002 0.000 0.298 123 F C 1.979 177.535 175.800 -0.407 0.000 1.104 123 F CA 1.974 59.758 58.000 -0.361 0.000 1.232 123 F CB -0.689 38.100 39.000 -0.351 0.000 0.987 123 F HN 0.167 nan 8.300 nan 0.000 0.475 124 G N 0.043 108.493 108.800 -0.584 0.000 2.440 124 G HA2 -0.364 3.597 3.960 0.002 0.000 0.218 124 G HA3 -0.364 3.597 3.960 0.002 0.000 0.218 124 G C 1.588 176.112 174.900 -0.627 0.000 1.154 124 G CA 1.075 45.488 45.100 -1.146 0.000 0.767 124 G HN 0.403 nan 8.290 nan 0.000 0.552 125 K N 0.474 120.678 120.400 -0.327 0.000 2.026 125 K HA -0.099 4.222 4.320 0.002 0.000 0.208 125 K C 2.308 178.751 176.600 -0.262 0.000 1.048 125 K CA 1.548 57.704 56.287 -0.218 0.000 0.929 125 K CB -0.136 32.290 32.500 -0.124 0.000 0.713 125 K HN 0.176 nan 8.250 nan 0.000 0.439 126 N N 0.640 119.157 118.700 -0.305 0.000 2.244 126 N HA -0.141 4.600 4.740 0.002 0.000 0.183 126 N C 1.595 176.888 175.510 -0.362 0.000 1.016 126 N CA 0.845 53.725 53.050 -0.283 0.000 0.866 126 N CB -0.271 38.073 38.487 -0.238 0.000 0.980 126 N HN 0.154 nan 8.380 nan 0.000 0.430 127 L N 0.864 121.744 121.223 -0.571 0.000 2.056 127 L HA -0.030 4.311 4.340 0.002 0.000 0.207 127 L C 1.996 178.612 176.870 -0.424 0.000 1.078 127 L CA 1.188 55.683 54.840 -0.576 0.000 0.749 127 L CB -0.610 40.934 42.059 -0.858 0.000 0.901 127 L HN -0.125 nan 8.230 nan 0.000 0.433 128 V N -0.126 119.560 119.914 -0.380 0.000 2.332 128 V HA -0.297 3.824 4.120 0.002 0.000 0.248 128 V C 2.788 178.750 176.094 -0.219 0.000 1.055 128 V CA 1.856 63.995 62.300 -0.267 0.000 1.038 128 V CB -0.988 30.732 31.823 -0.172 0.000 0.651 128 V HN 0.763 nan 8.190 nan 0.000 0.450 129 S N 1.012 116.593 115.700 -0.199 0.000 2.382 129 S HA -0.162 4.309 4.470 0.002 0.000 0.228 129 S C 2.097 176.602 174.600 -0.157 0.000 1.027 129 S CA 1.376 59.484 58.200 -0.153 0.000 0.991 129 S CB -0.579 62.541 63.200 -0.133 0.000 0.823 129 S HN 0.582 nan 8.310 nan 0.000 0.469 130 A N 2.010 124.717 122.820 -0.189 0.000 1.930 130 A HA 0.183 4.504 4.320 0.002 0.000 0.217 130 A C 2.326 179.802 177.584 -0.181 0.000 1.175 130 A CA 1.292 53.227 52.037 -0.170 0.000 0.627 130 A CB -0.832 18.061 19.000 -0.178 0.000 0.815 130 A HN 0.539 nan 8.150 nan 0.000 0.443 131 L N 0.429 121.506 121.223 -0.244 0.000 2.046 131 L HA -0.204 4.137 4.340 0.002 0.000 0.208 131 L C 3.080 179.838 176.870 -0.186 0.000 1.077 131 L CA 1.666 56.345 54.840 -0.269 0.000 0.747 131 L CB -0.575 41.223 42.059 -0.435 0.000 0.896 131 L HN 0.626 nan 8.230 nan 0.000 0.432 132 S N -1.271 114.333 115.700 -0.160 0.000 2.368 132 S HA -0.173 4.298 4.470 0.002 0.000 0.225 132 S C 2.100 176.646 174.600 -0.091 0.000 1.030 132 S CA 1.421 59.555 58.200 -0.110 0.000 0.999 132 S CB -0.502 62.642 63.200 -0.094 0.000 0.844 132 S HN 0.314 nan 8.310 nan 0.000 0.459 133 S N 2.223 117.866 115.700 -0.095 0.000 2.399 133 S HA 0.146 4.617 4.470 0.002 0.000 0.231 133 S C 2.023 176.581 174.600 -0.071 0.000 1.022 133 S CA 1.016 59.170 58.200 -0.076 0.000 0.983 133 S CB -0.622 62.531 63.200 -0.077 0.000 0.803 133 S HN 0.813 nan 8.310 nan 0.000 0.480 134 A N 0.023 122.792 122.820 -0.085 0.000 2.238 134 A HA 0.505 4.826 4.320 0.002 0.000 0.208 134 A C 1.554 179.098 177.584 -0.065 0.000 1.177 134 A CA 0.810 52.802 52.037 -0.075 0.000 0.804 134 A CB -0.506 18.442 19.000 -0.087 0.000 0.823 134 A HN 0.823 nan 8.150 nan 0.000 0.482 135 G N -1.571 107.189 108.800 -0.067 0.000 2.168 135 G HA2 -0.208 3.753 3.960 0.002 0.000 0.197 135 G HA3 -0.208 3.753 3.960 0.002 0.000 0.197 135 G C 0.196 175.065 174.900 -0.051 0.000 0.997 135 G CA 0.087 45.156 45.100 -0.051 0.000 0.658 135 G HN 0.591 nan 8.290 nan 0.000 0.513 136 M N 1.705 121.260 119.600 -0.074 0.000 2.219 136 M HA 0.459 4.940 4.480 0.002 0.000 0.353 136 M C 0.896 177.165 176.300 -0.052 0.000 1.304 136 M CA 0.025 55.283 55.300 -0.070 0.000 1.115 136 M CB 0.338 32.863 32.600 -0.125 0.000 1.664 136 M HN 0.182 nan 8.290 nan 0.000 0.459 137 K N 0.000 120.384 120.400 -0.027 0.000 2.780 137 K HA 0.000 4.321 4.320 0.002 0.000 0.191 137 K CA 0.000 56.278 56.287 -0.015 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