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 3ghq_1_L DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNFGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.095 176.300 -0.341 0.000 1.140 1 M CA 0.000 55.079 55.300 -0.368 0.000 0.988 1 M CB 0.000 32.325 32.600 -0.458 0.000 1.302 2 K N 2.505 122.796 120.400 -0.181 0.000 2.402 2 K HA 0.307 4.626 4.320 -0.003 0.000 0.285 2 K C 0.352 176.882 176.600 -0.117 0.000 1.054 2 K CA 0.300 56.508 56.287 -0.131 0.000 1.001 2 K CB 0.709 33.164 32.500 -0.075 0.000 0.946 2 K HN 0.798 nan 8.250 nan 0.000 0.473 3 G N 2.545 111.278 108.800 -0.111 0.000 2.547 3 G HA2 -0.005 3.954 3.960 -0.003 0.000 0.291 3 G HA3 -0.005 3.954 3.960 -0.003 0.000 0.291 3 G C -0.689 174.204 174.900 -0.012 0.000 1.211 3 G CA -0.532 44.532 45.100 -0.060 0.000 0.950 3 G HN 0.704 nan 8.290 nan 0.000 0.504 4 D N -1.262 119.152 120.400 0.024 0.000 2.425 4 D HA 0.201 4.839 4.640 -0.003 0.000 0.247 4 D C 1.668 178.013 176.300 0.076 0.000 1.147 4 D CA 0.169 54.208 54.000 0.064 0.000 0.879 4 D CB 0.803 41.668 40.800 0.108 0.000 1.179 4 D HN 0.154 nan 8.370 nan 0.000 0.456 5 T N 3.180 117.766 114.554 0.053 0.000 2.684 5 T HA -0.218 4.130 4.350 -0.003 0.000 0.267 5 T C 1.678 176.390 174.700 0.019 0.000 1.036 5 T CA 1.290 63.404 62.100 0.023 0.000 1.148 5 T CB -0.150 68.719 68.868 0.002 0.000 0.863 5 T HN 0.463 nan 8.240 nan 0.000 0.436 6 K N 0.539 120.965 120.400 0.044 0.000 2.148 6 K HA -0.036 4.282 4.320 -0.003 0.000 0.204 6 K C 2.158 178.799 176.600 0.068 0.000 1.050 6 K CA 0.670 56.919 56.287 -0.063 0.000 0.942 6 K CB -0.179 32.195 32.500 -0.211 0.000 0.724 6 K HN 0.129 nan 8.250 nan 0.000 0.446 7 V N 1.513 121.599 119.914 0.285 0.000 2.295 7 V HA -0.269 3.850 4.120 -0.003 0.000 0.246 7 V C 2.177 178.384 176.094 0.189 0.000 1.049 7 V CA 1.783 64.279 62.300 0.327 0.000 1.024 7 V CB -0.330 31.645 31.823 0.254 0.000 0.648 7 V HN 0.320 nan 8.190 nan 0.000 0.447 8 I N 0.685 121.317 120.570 0.103 0.000 2.208 8 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 8 I C 2.354 178.479 176.117 0.013 0.000 1.097 8 I CA 1.605 62.939 61.300 0.056 0.000 1.363 8 I CB -0.595 37.421 38.000 0.026 0.000 1.051 8 I HN 0.378 nan 8.210 nan 0.000 0.413 9 N N 0.269 118.941 118.700 -0.047 0.000 2.120 9 N HA -0.214 4.525 4.740 -0.003 0.000 0.188 9 N C 1.815 177.243 175.510 -0.138 0.000 1.024 9 N CA 1.506 54.476 53.050 -0.133 0.000 0.852 9 N CB -0.662 37.686 38.487 -0.231 0.000 1.003 9 N HN 0.337 nan 8.380 nan 0.000 0.424 10 Y N 0.950 121.202 120.300 -0.080 0.000 2.128 10 Y HA -0.091 4.457 4.550 -0.003 0.000 0.284 10 Y C 2.139 177.966 175.900 -0.122 0.000 1.154 10 Y CA 0.697 58.746 58.100 -0.086 0.000 1.149 10 Y CB -0.589 37.846 38.460 -0.041 0.000 0.976 10 Y HN -0.030 nan 8.280 nan 0.000 0.505 11 L N 0.227 121.497 121.223 0.080 0.000 2.042 11 L HA -0.242 4.097 4.340 -0.003 0.000 0.210 11 L C 2.044 178.800 176.870 -0.189 0.000 1.076 11 L CA 1.563 56.368 54.840 -0.058 0.000 0.749 11 L CB -1.241 40.875 42.059 0.095 0.000 0.893 11 L HN 0.271 nan 8.230 nan 0.000 0.432 12 N N -0.418 118.229 118.700 -0.088 0.000 2.188 12 N HA -0.197 4.541 4.740 -0.003 0.000 0.184 12 N C 1.886 177.325 175.510 -0.120 0.000 1.018 12 N CA 0.990 53.986 53.050 -0.090 0.000 0.858 12 N CB 0.010 38.464 38.487 -0.056 0.000 0.989 12 N HN 0.379 nan 8.380 nan 0.000 0.426 13 K N 1.034 121.367 120.400 -0.112 0.000 2.057 13 K HA -0.014 4.304 4.320 -0.003 0.000 0.206 13 K C 2.080 178.604 176.600 -0.127 0.000 1.050 13 K CA 0.750 56.981 56.287 -0.093 0.000 0.935 13 K CB -0.062 32.401 32.500 -0.061 0.000 0.715 13 K HN 0.060 nan 8.250 nan 0.000 0.439 14 L N 0.836 121.920 121.223 -0.231 0.000 2.046 14 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 14 L C 2.493 179.117 176.870 -0.410 0.000 1.077 14 L CA 0.553 55.173 54.840 -0.366 0.000 0.747 14 L CB -0.592 41.080 42.059 -0.644 0.000 0.896 14 L HN 0.271 nan 8.230 nan 0.000 0.432 15 L N 0.621 121.540 121.223 -0.508 0.000 2.081 15 L HA -0.126 4.212 4.340 -0.003 0.000 0.212 15 L C 2.314 179.159 176.870 -0.041 0.000 1.080 15 L CA 2.187 56.926 54.840 -0.169 0.000 0.754 15 L CB -1.188 40.825 42.059 -0.077 0.000 0.893 15 L HN 0.150 nan 8.230 nan 0.000 0.433 16 G N -0.657 108.101 108.800 -0.069 0.000 2.446 16 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.217 16 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.217 16 G C 1.438 176.334 174.900 -0.007 0.000 1.168 16 G CA 0.875 45.956 45.100 -0.032 0.000 0.771 16 G HN 0.491 nan 8.290 nan 0.000 0.551 17 N N 0.945 119.640 118.700 -0.008 0.000 2.069 17 N HA -0.083 4.656 4.740 -0.003 0.000 0.191 17 N C 2.160 177.714 175.510 0.073 0.000 1.031 17 N CA 1.245 54.312 53.050 0.029 0.000 0.852 17 N CB -0.303 38.207 38.487 0.039 0.000 1.018 17 N HN 0.321 nan 8.380 nan 0.000 0.423 18 E N 0.645 120.914 120.200 0.114 0.000 2.077 18 E HA -0.105 4.243 4.350 -0.003 0.000 0.193 18 E C 2.047 178.716 176.600 0.115 0.000 0.989 18 E CA 0.456 56.962 56.400 0.177 0.000 0.800 18 E CB -0.394 29.467 29.700 0.268 0.000 0.746 18 E HN 0.194 nan 8.360 nan 0.000 0.452 19 L N 0.717 121.984 121.223 0.074 0.000 2.042 19 L HA -0.158 4.181 4.340 -0.003 0.000 0.210 19 L C 2.550 179.433 176.870 0.022 0.000 1.076 19 L CA 1.122 55.985 54.840 0.039 0.000 0.749 19 L CB -1.343 40.728 42.059 0.020 0.000 0.893 19 L HN -0.026 nan 8.230 nan 0.000 0.432 20 V N -0.283 119.640 119.914 0.015 0.000 2.261 20 V HA -0.290 3.828 4.120 -0.003 0.000 0.246 20 V C 2.724 178.806 176.094 -0.021 0.000 1.047 20 V CA 1.656 63.949 62.300 -0.011 0.000 1.015 20 V CB -1.136 30.676 31.823 -0.018 0.000 0.642 20 V HN 0.500 nan 8.190 nan 0.000 0.446 21 A N -0.331 122.496 122.820 0.012 0.000 1.933 21 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 21 A C 2.193 179.847 177.584 0.118 0.000 1.175 21 A CA 1.932 53.972 52.037 0.004 0.000 0.628 21 A CB -0.589 18.493 19.000 0.135 0.000 0.814 21 A HN 0.505 nan 8.150 nan 0.000 0.444 22 I N 0.087 120.732 120.570 0.126 0.000 2.118 22 I HA -0.355 3.814 4.170 -0.003 0.000 0.241 22 I C 2.365 178.553 176.117 0.117 0.000 1.070 22 I CA 1.946 63.319 61.300 0.122 0.000 1.327 22 I CB -0.501 37.529 38.000 0.050 0.000 1.034 22 I HN 0.483 nan 8.210 nan 0.000 0.405 23 N N -0.183 118.541 118.700 0.041 0.000 2.106 23 N HA -0.249 4.490 4.740 -0.003 0.000 0.188 23 N C 1.879 177.387 175.510 -0.004 0.000 1.029 23 N CA 0.892 53.954 53.050 0.021 0.000 0.848 23 N CB -0.125 38.347 38.487 -0.025 0.000 1.007 23 N HN 0.414 nan 8.380 nan 0.000 0.423 24 Q N 0.082 119.821 119.800 -0.102 0.000 2.119 24 Q HA -0.172 4.166 4.340 -0.003 0.000 0.201 24 Q C 1.397 177.208 176.000 -0.315 0.000 0.972 24 Q CA 1.335 56.954 55.803 -0.308 0.000 0.847 24 Q CB 0.012 28.533 28.738 -0.361 0.000 0.903 24 Q HN 0.396 nan 8.270 nan 0.000 0.433 25 Y N -0.712 119.535 120.300 -0.088 0.000 2.220 25 Y HA -0.152 4.397 4.550 -0.003 0.000 0.291 25 Y C 1.845 177.760 175.900 0.025 0.000 1.129 25 Y CA 0.976 59.074 58.100 -0.002 0.000 1.161 25 Y CB -0.493 37.970 38.460 0.004 0.000 0.997 25 Y HN 0.197 nan 8.280 nan 0.000 0.522 26 F N -0.461 119.546 119.950 0.095 0.000 2.102 26 F HA -0.236 4.290 4.527 -0.002 0.000 0.298 26 F C 2.387 178.206 175.800 0.031 0.000 1.105 26 F CA 1.264 59.298 58.000 0.057 0.000 1.239 26 F CB -0.495 38.515 39.000 0.017 0.000 0.991 26 F HN -0.028 nan 8.300 nan 0.000 0.474 27 L N -0.506 120.823 121.223 0.175 0.000 1.989 27 L HA -0.329 4.010 4.340 -0.003 0.000 0.211 27 L C 2.460 179.301 176.870 -0.048 0.000 1.071 27 L CA 2.054 56.918 54.840 0.041 0.000 0.749 27 L CB -0.767 41.271 42.059 -0.035 0.000 0.890 27 L HN 0.272 nan 8.230 nan 0.000 0.431 28 H N -1.046 117.950 119.070 -0.123 0.000 2.319 28 H HA -0.209 4.346 4.556 -0.002 0.000 0.297 28 H C 2.273 177.334 175.328 -0.445 0.000 1.097 28 H CA 0.950 56.787 56.048 -0.353 0.000 1.285 28 H CB -0.003 29.657 29.762 -0.170 0.000 1.368 28 H HN 0.543 nan 8.280 nan 0.000 0.495 29 A N 1.462 124.292 122.820 0.017 0.000 1.884 29 A HA -0.231 4.087 4.320 -0.003 0.000 0.219 29 A C 2.269 179.817 177.584 -0.059 0.000 1.197 29 A CA 1.759 53.830 52.037 0.057 0.000 0.637 29 A CB -0.298 18.660 19.000 -0.069 0.000 0.827 29 A HN 0.310 nan 8.150 nan 0.000 0.450 30 R N -1.116 119.283 120.500 -0.169 0.000 2.193 30 R HA 0.103 4.441 4.340 -0.003 0.000 0.213 30 R C 2.093 178.272 176.300 -0.202 0.000 1.055 30 R CA 1.011 57.022 56.100 -0.148 0.000 0.995 30 R CB -0.541 29.701 30.300 -0.097 0.000 0.893 30 R HN 0.633 nan 8.270 nan 0.000 0.459 31 M N -0.252 119.151 119.600 -0.329 0.000 2.077 31 M HA -0.085 4.393 4.480 -0.003 0.000 0.261 31 M C 1.960 177.804 176.300 -0.761 0.000 1.070 31 M CA 1.865 56.794 55.300 -0.618 0.000 1.125 31 M CB -0.429 31.775 32.600 -0.660 0.000 1.339 31 M HN 0.011 nan 8.290 nan 0.000 0.409 32 F N 0.495 120.268 119.950 -0.294 0.000 2.120 32 F HA -0.312 4.213 4.527 -0.003 0.000 0.300 32 F C 2.627 178.404 175.800 -0.039 0.000 1.095 32 F CA 1.277 59.239 58.000 -0.062 0.000 1.249 32 F CB -0.444 38.599 39.000 0.070 0.000 0.995 32 F HN 0.149 nan 8.300 nan 0.000 0.480 33 K N 0.870 121.329 120.400 0.099 0.000 2.026 33 K HA -0.250 4.068 4.320 -0.003 0.000 0.208 33 K C 2.055 178.671 176.600 0.027 0.000 1.048 33 K CA 1.650 57.964 56.287 0.045 0.000 0.929 33 K CB -0.388 32.100 32.500 -0.018 0.000 0.713 33 K HN 0.175 nan 8.250 nan 0.000 0.439 34 N N -0.230 118.438 118.700 -0.053 0.000 2.104 34 N HA -0.165 4.574 4.740 -0.003 0.000 0.190 34 N C 1.542 177.119 175.510 0.111 0.000 1.024 34 N CA 1.256 54.288 53.050 -0.030 0.000 0.853 34 N CB -0.098 38.316 38.487 -0.122 0.000 1.008 34 N HN 0.129 nan 8.380 nan 0.000 0.424 35 F N 0.528 120.533 119.950 0.091 0.000 2.408 35 F HA 0.066 4.593 4.527 0.000 0.000 0.300 35 F C 2.135 177.982 175.800 0.078 0.000 1.090 35 F CA 1.007 59.067 58.000 0.099 0.000 1.427 35 F CB -0.978 38.118 39.000 0.161 0.000 1.070 35 F HN 0.289 nan 8.300 nan 0.000 0.549 36 G N -0.327 108.615 108.800 0.237 0.000 2.141 36 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.242 36 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.242 36 G C 0.137 175.107 174.900 0.116 0.000 0.982 36 G CA -0.155 45.028 45.100 0.138 0.000 0.662 36 G HN 0.144 nan 8.290 nan 0.000 0.527 37 L N 0.991 122.316 121.223 0.170 0.000 2.480 37 L HA 0.419 4.757 4.340 -0.003 0.000 0.243 37 L C 1.752 178.653 176.870 0.052 0.000 1.315 37 L CA 0.278 55.176 54.840 0.097 0.000 1.231 37 L CB 0.216 42.360 42.059 0.141 0.000 1.444 37 L HN 0.255 nan 8.230 nan 0.000 0.409 38 K N 0.233 120.650 120.400 0.028 0.000 2.127 38 K HA -0.184 4.134 4.320 -0.003 0.000 0.208 38 K C 2.237 178.833 176.600 -0.007 0.000 1.047 38 K CA 1.335 57.628 56.287 0.009 0.000 0.927 38 K CB 0.074 32.570 32.500 -0.007 0.000 0.716 38 K HN 0.255 nan 8.250 nan 0.000 0.450 39 R N -0.028 120.455 120.500 -0.028 0.000 2.090 39 R HA -0.061 4.278 4.340 -0.003 0.000 0.228 39 R C 1.767 178.058 176.300 -0.015 0.000 1.110 39 R CA 0.973 57.054 56.100 -0.031 0.000 0.973 39 R CB -0.205 30.065 30.300 -0.051 0.000 0.869 39 R HN 0.167 nan 8.270 nan 0.000 0.440 40 L N 1.188 122.378 121.223 -0.054 0.000 2.179 40 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 40 L C 2.031 178.956 176.870 0.091 0.000 1.096 40 L CA 1.533 56.315 54.840 -0.096 0.000 0.779 40 L CB -1.220 40.453 42.059 -0.645 0.000 0.922 40 L HN 0.232 nan 8.230 nan 0.000 0.443 41 N N -0.366 118.417 118.700 0.137 0.000 2.120 41 N HA -0.205 4.533 4.740 -0.003 0.000 0.188 41 N C 1.442 176.996 175.510 0.073 0.000 1.024 41 N CA 1.653 54.797 53.050 0.157 0.000 0.852 41 N CB 0.047 38.580 38.487 0.076 0.000 1.003 41 N HN 0.219 nan 8.380 nan 0.000 0.424 42 D N -0.288 120.120 120.400 0.014 0.000 2.097 42 D HA -0.110 4.529 4.640 -0.003 0.000 0.195 42 D C 2.088 178.389 176.300 0.002 0.000 0.989 42 D CA 0.991 54.986 54.000 -0.008 0.000 0.827 42 D CB -0.575 40.198 40.800 -0.046 0.000 0.966 42 D HN 0.145 nan 8.370 nan 0.000 0.456 43 V N 1.580 121.446 119.914 -0.080 0.000 2.295 43 V HA -0.184 3.934 4.120 -0.003 0.000 0.246 43 V C 2.382 178.329 176.094 -0.245 0.000 1.049 43 V CA 1.555 63.696 62.300 -0.265 0.000 1.024 43 V CB -0.348 31.146 31.823 -0.547 0.000 0.648 43 V HN 0.179 nan 8.190 nan 0.000 0.447 44 E N -0.783 119.375 120.200 -0.071 0.000 2.106 44 E HA -0.237 4.112 4.350 -0.003 0.000 0.192 44 E C 2.062 178.612 176.600 -0.084 0.000 0.984 44 E CA 1.514 57.901 56.400 -0.022 0.000 0.806 44 E CB -0.311 29.592 29.700 0.339 0.000 0.750 44 E HN 0.770 nan 8.360 nan 0.000 0.458 45 Y N 1.405 121.624 120.300 -0.136 0.000 2.097 45 Y HA -0.323 4.225 4.550 -0.003 0.000 0.282 45 Y C 2.554 178.375 175.900 -0.131 0.000 1.152 45 Y CA 2.428 60.423 58.100 -0.175 0.000 1.136 45 Y CB -0.558 37.798 38.460 -0.173 0.000 0.975 45 Y HN 0.157 nan 8.280 nan 0.000 0.498 46 H N -0.099 118.906 119.070 -0.109 0.000 2.353 46 H HA -0.189 4.365 4.556 -0.003 0.000 0.298 46 H C 2.046 177.155 175.328 -0.364 0.000 1.103 46 H CA 2.464 58.390 56.048 -0.204 0.000 1.293 46 H CB -0.197 29.464 29.762 -0.169 0.000 1.372 46 H HN 0.542 nan 8.280 nan 0.000 0.501 47 E N -0.912 118.975 120.200 -0.522 0.000 2.152 47 E HA -0.117 4.232 4.350 -0.003 0.000 0.192 47 E C 2.412 178.586 176.600 -0.709 0.000 0.983 47 E CA 0.739 56.649 56.400 -0.816 0.000 0.818 47 E CB -0.045 28.913 29.700 -1.237 0.000 0.758 47 E HN 0.354 nan 8.360 nan 0.000 0.467 48 S N 0.319 115.724 115.700 -0.492 0.000 2.359 48 S HA -0.157 4.312 4.470 -0.003 0.000 0.224 48 S C 1.862 176.312 174.600 -0.249 0.000 1.035 48 S CA 0.925 59.007 58.200 -0.197 0.000 1.018 48 S CB -0.127 63.069 63.200 -0.006 0.000 0.876 48 S HN 0.176 nan 8.310 nan 0.000 0.448 49 I N 1.833 122.157 120.570 -0.410 0.000 2.208 49 I HA -0.155 4.013 4.170 -0.003 0.000 0.245 49 I C 2.185 178.092 176.117 -0.350 0.000 1.097 49 I CA 1.499 62.581 61.300 -0.364 0.000 1.363 49 I CB -1.714 36.043 38.000 -0.405 0.000 1.051 49 I HN 0.323 nan 8.210 nan 0.000 0.413 50 D N 0.570 120.694 120.400 -0.460 0.000 2.117 50 D HA -0.181 4.457 4.640 -0.003 0.000 0.197 50 D C 2.087 178.064 176.300 -0.538 0.000 0.987 50 D CA 1.074 54.787 54.000 -0.478 0.000 0.829 50 D CB 0.168 40.729 40.800 -0.398 0.000 0.961 50 D HN 0.218 nan 8.370 nan 0.000 0.460 51 E N -0.369 119.657 120.200 -0.290 0.000 2.208 51 E HA -0.104 4.245 4.350 -0.003 0.000 0.193 51 E C 2.148 178.719 176.600 -0.048 0.000 0.988 51 E CA 0.452 56.803 56.400 -0.082 0.000 0.828 51 E CB -0.221 29.559 29.700 0.133 0.000 0.763 51 E HN 0.495 nan 8.360 nan 0.000 0.478 52 M N 0.569 120.108 119.600 -0.102 0.000 2.086 52 M HA -0.150 4.329 4.480 -0.003 0.000 0.261 52 M C 2.152 178.415 176.300 -0.061 0.000 1.067 52 M CA 1.440 56.702 55.300 -0.063 0.000 1.116 52 M CB -0.241 32.305 32.600 -0.089 0.000 1.348 52 M HN -0.048 nan 8.290 nan 0.000 0.407 53 K N -0.481 119.837 120.400 -0.138 0.000 2.063 53 K HA -0.190 4.128 4.320 -0.003 0.000 0.208 53 K C 1.693 178.282 176.600 -0.017 0.000 1.048 53 K CA 1.641 57.865 56.287 -0.106 0.000 0.928 53 K CB -0.489 31.913 32.500 -0.164 0.000 0.713 53 K HN 0.592 nan 8.250 nan 0.000 0.442 54 H N 0.108 119.150 119.070 -0.047 0.000 2.321 54 H HA -0.074 4.480 4.556 -0.003 0.000 0.300 54 H C 2.291 177.588 175.328 -0.052 0.000 1.087 54 H CA 0.688 56.678 56.048 -0.097 0.000 1.319 54 H CB -0.016 29.753 29.762 0.013 0.000 1.379 54 H HN 0.274 nan 8.280 nan 0.000 0.501 55 A N 1.153 124.108 122.820 0.224 0.000 1.892 55 A HA -0.285 4.033 4.320 -0.003 0.000 0.218 55 A C 2.058 179.733 177.584 0.152 0.000 1.188 55 A CA 2.112 54.293 52.037 0.240 0.000 0.631 55 A CB -0.585 18.505 19.000 0.151 0.000 0.822 55 A HN 0.428 nan 8.150 nan 0.000 0.447 56 D N -0.654 119.788 120.400 0.070 0.000 2.104 56 D HA -0.171 4.468 4.640 -0.003 0.000 0.194 56 D C 2.166 178.483 176.300 0.028 0.000 0.994 56 D CA 1.511 55.535 54.000 0.039 0.000 0.830 56 D CB -0.238 40.567 40.800 0.008 0.000 0.959 56 D HN 0.475 nan 8.370 nan 0.000 0.452 57 R N -1.252 119.230 120.500 -0.029 0.000 2.081 57 R HA -0.150 4.189 4.340 -0.003 0.000 0.235 57 R C 2.466 178.733 176.300 -0.054 0.000 1.131 57 R CA 1.205 57.251 56.100 -0.090 0.000 0.960 57 R CB -0.424 29.766 30.300 -0.183 0.000 0.856 57 R HN 0.328 nan 8.270 nan 0.000 0.436 58 Y N 0.747 121.085 120.300 0.065 0.000 2.181 58 Y HA -0.161 4.387 4.550 -0.003 0.000 0.288 58 Y C 2.164 178.101 175.900 0.062 0.000 1.146 58 Y CA 0.958 59.096 58.100 0.063 0.000 1.164 58 Y CB -0.445 38.052 38.460 0.061 0.000 0.982 58 Y HN -0.016 nan 8.280 nan 0.000 0.515 59 I N -0.090 120.607 120.570 0.211 0.000 2.208 59 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 59 I C 2.165 178.351 176.117 0.116 0.000 1.097 59 I CA 1.592 62.974 61.300 0.136 0.000 1.363 59 I CB -0.341 37.717 38.000 0.096 0.000 1.051 59 I HN 0.277 nan 8.210 nan 0.000 0.413 60 E N 0.084 120.344 120.200 0.100 0.000 2.107 60 E HA -0.232 4.116 4.350 -0.003 0.000 0.191 60 E C 2.207 178.892 176.600 0.141 0.000 0.982 60 E CA 0.711 57.166 56.400 0.092 0.000 0.809 60 E CB -0.028 29.700 29.700 0.047 0.000 0.756 60 E HN 0.233 nan 8.360 nan 0.000 0.459 61 R N 1.306 121.897 120.500 0.152 0.000 2.066 61 R HA -0.060 4.279 4.340 -0.003 0.000 0.232 61 R C 2.062 178.492 176.300 0.217 0.000 1.131 61 R CA 1.091 57.319 56.100 0.212 0.000 0.955 61 R CB -0.452 29.960 30.300 0.186 0.000 0.851 61 R HN 0.113 nan 8.270 nan 0.000 0.432 62 I N 0.158 120.830 120.570 0.170 0.000 2.208 62 I HA -0.286 3.883 4.170 -0.003 0.000 0.245 62 I C 1.665 177.838 176.117 0.095 0.000 1.097 62 I CA 0.827 62.198 61.300 0.119 0.000 1.363 62 I CB -0.298 37.762 38.000 0.099 0.000 1.051 62 I HN 0.169 nan 8.210 nan 0.000 0.413 63 L N -0.146 121.145 121.223 0.114 0.000 2.046 63 L HA -0.221 4.118 4.340 -0.003 0.000 0.208 63 L C 2.315 179.264 176.870 0.132 0.000 1.077 63 L CA 1.809 56.710 54.840 0.101 0.000 0.747 63 L CB -1.312 40.808 42.059 0.102 0.000 0.896 63 L HN 0.218 nan 8.230 nan 0.000 0.432 64 F N 0.166 120.136 119.950 0.034 0.000 2.134 64 F HA -0.175 4.351 4.527 -0.003 0.000 0.299 64 F C 2.034 177.852 175.800 0.030 0.000 1.097 64 F CA 1.420 59.438 58.000 0.029 0.000 1.264 64 F CB -0.376 38.642 39.000 0.030 0.000 1.001 64 F HN -0.006 nan 8.300 nan 0.000 0.479 65 L N 0.377 121.485 121.223 -0.192 0.000 2.610 65 L HA -0.004 4.335 4.340 -0.003 0.000 0.232 65 L C 0.426 177.194 176.870 -0.169 0.000 1.149 65 L CA 0.824 55.496 54.840 -0.280 0.000 0.872 65 L CB -0.865 41.142 42.059 -0.087 0.000 0.992 65 L HN 0.243 nan 8.230 nan 0.000 0.447 66 E N -1.007 119.129 120.200 -0.106 0.000 2.957 66 E HA -0.151 4.198 4.350 -0.003 0.000 0.287 66 E C 0.655 177.237 176.600 -0.030 0.000 0.976 66 E CA 0.230 56.593 56.400 -0.061 0.000 0.907 66 E CB -1.686 27.963 29.700 -0.084 0.000 1.456 66 E HN 0.620 nan 8.360 nan 0.000 0.421 67 G N -0.130 108.664 108.800 -0.011 0.000 2.557 67 G HA2 0.600 4.559 3.960 -0.003 0.000 0.302 67 G HA3 0.600 4.559 3.960 -0.003 0.000 0.302 67 G C -0.705 174.200 174.900 0.009 0.000 1.311 67 G CA -0.780 44.319 45.100 -0.001 0.000 1.030 67 G HN -0.022 nan 8.290 nan 0.000 0.509 68 L N 1.658 122.884 121.223 0.005 0.000 2.283 68 L HA 0.391 4.730 4.340 -0.003 0.000 0.281 68 L C -2.034 174.843 176.870 0.011 0.000 1.033 68 L CA -2.289 52.556 54.840 0.007 0.000 0.848 68 L CB 1.021 43.079 42.059 -0.002 0.000 1.226 68 L HN 0.204 nan 8.230 nan 0.000 0.429 69 P HA 0.076 nan 4.420 nan 0.000 0.268 69 P C -0.430 176.878 177.300 0.012 0.000 1.204 69 P CA -0.043 63.073 63.100 0.027 0.000 0.768 69 P CB 0.472 32.198 31.700 0.044 0.000 0.842 70 N N 3.191 121.893 118.700 0.003 0.000 2.546 70 N HA 0.176 4.915 4.740 -0.003 0.000 0.238 70 N C -0.438 175.070 175.510 -0.003 0.000 0.984 70 N CA -0.228 52.818 53.050 -0.006 0.000 0.935 70 N CB 0.002 38.477 38.487 -0.018 0.000 1.122 70 N HN 0.130 nan 8.380 nan 0.000 0.510 71 L N 2.672 123.895 121.223 -0.000 0.000 2.769 71 L HA 0.288 4.626 4.340 -0.003 0.000 0.240 71 L C 1.793 178.658 176.870 -0.007 0.000 1.163 71 L CA 0.126 54.966 54.840 0.000 0.000 0.962 71 L CB 0.345 42.407 42.059 0.005 0.000 1.258 71 L HN 0.518 nan 8.230 nan 0.000 0.513 72 Q N -0.045 119.749 119.800 -0.010 0.000 2.165 72 Q HA 0.041 4.380 4.340 -0.003 0.000 0.197 72 Q C -0.027 175.964 176.000 -0.015 0.000 0.952 72 Q CA 1.009 56.804 55.803 -0.013 0.000 0.848 72 Q CB 0.474 29.204 28.738 -0.013 0.000 0.931 72 Q HN 0.274 nan 8.270 nan 0.000 0.470 73 D N 0.738 121.127 120.400 -0.017 0.000 2.264 73 D HA 0.278 4.917 4.640 -0.003 0.000 0.250 73 D C -1.000 175.289 176.300 -0.019 0.000 1.113 73 D CA -0.223 53.766 54.000 -0.019 0.000 0.871 73 D CB 1.494 42.280 40.800 -0.023 0.000 1.167 73 D HN 0.121 nan 8.370 nan 0.000 0.447 74 L N 2.097 123.309 121.223 -0.018 0.000 2.349 74 L HA 0.493 4.831 4.340 -0.003 0.000 0.278 74 L C 0.552 177.411 176.870 -0.019 0.000 0.996 74 L CA -0.368 54.461 54.840 -0.018 0.000 0.825 74 L CB 1.661 43.709 42.059 -0.019 0.000 1.243 74 L HN 0.418 nan 8.230 nan 0.000 0.412 75 G N 2.887 111.676 108.800 -0.018 0.000 2.631 75 G HA2 0.086 4.044 3.960 -0.003 0.000 0.271 75 G HA3 0.086 4.044 3.960 -0.003 0.000 0.271 75 G C -0.487 174.402 174.900 -0.019 0.000 1.302 75 G CA -0.617 44.472 45.100 -0.018 0.000 1.002 75 G HN 0.628 nan 8.290 nan 0.000 0.519 76 K N -0.186 120.204 120.400 -0.017 0.000 2.383 76 K HA 0.158 4.476 4.320 -0.003 0.000 0.286 76 K C -0.489 176.096 176.600 -0.025 0.000 1.051 76 K CA -0.501 55.775 56.287 -0.018 0.000 0.974 76 K CB 0.347 32.840 32.500 -0.012 0.000 0.968 76 K HN 0.050 nan 8.250 nan 0.000 0.475 77 L N 3.805 125.009 121.223 -0.031 0.000 2.380 77 L HA 0.118 4.457 4.340 -0.003 0.000 0.273 77 L C 0.212 177.063 176.870 -0.031 0.000 1.138 77 L CA 0.334 55.145 54.840 -0.048 0.000 0.832 77 L CB 0.577 42.602 42.059 -0.056 0.000 1.124 77 L HN 0.544 nan 8.230 nan 0.000 0.454 78 N N 3.356 122.040 118.700 -0.028 0.000 2.524 78 N HA 0.301 5.039 4.740 -0.003 0.000 0.261 78 N C 0.229 175.767 175.510 0.048 0.000 0.998 78 N CA -0.409 52.648 53.050 0.010 0.000 0.915 78 N CB 0.775 39.274 38.487 0.020 0.000 1.187 78 N HN 0.348 nan 8.380 nan 0.000 0.507 79 I N 1.394 122.004 120.570 0.067 0.000 2.499 79 I HA 0.328 4.497 4.170 -0.003 0.000 0.243 79 I C 1.407 177.668 176.117 0.240 0.000 1.085 79 I CA 1.189 62.584 61.300 0.159 0.000 1.422 79 I CB -1.713 36.328 38.000 0.068 0.000 1.165 79 I HN 0.721 nan 8.210 nan 0.000 0.440 80 G N 1.213 110.085 108.800 0.120 0.000 2.758 80 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.686 80 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.686 80 G C 0.153 175.106 174.900 0.089 0.000 1.389 80 G CA 0.017 45.170 45.100 0.089 0.000 0.845 80 G HN 0.375 nan 8.290 nan 0.000 0.572 81 E N -0.223 120.027 120.200 0.083 0.000 2.364 81 E HA 0.197 4.546 4.350 -0.003 0.000 0.203 81 E C 0.572 177.267 176.600 0.157 0.000 0.888 81 E CA 0.733 57.203 56.400 0.117 0.000 0.989 81 E CB 0.391 30.142 29.700 0.086 0.000 0.985 81 E HN 0.818 nan 8.360 nan 0.000 0.499 82 D N -1.034 119.425 120.400 0.099 0.000 2.340 82 D HA 0.186 4.824 4.640 -0.003 0.000 0.243 82 D C 1.002 177.386 176.300 0.139 0.000 0.988 82 D CA -0.762 53.288 54.000 0.084 0.000 0.959 82 D CB 1.514 42.319 40.800 0.009 0.000 1.226 82 D HN -0.282 nan 8.370 nan 0.000 0.509 83 V N 0.245 120.280 119.914 0.200 0.000 2.231 83 V HA -0.329 3.790 4.120 -0.003 0.000 0.250 83 V C 2.360 178.540 176.094 0.144 0.000 1.058 83 V CA 2.438 64.925 62.300 0.311 0.000 1.022 83 V CB -0.836 31.149 31.823 0.270 0.000 0.640 83 V HN 0.775 nan 8.190 nan 0.000 0.445 84 E N -0.317 119.900 120.200 0.029 0.000 2.038 84 E HA -0.316 4.033 4.350 -0.003 0.000 0.195 84 E C 2.336 178.935 176.600 -0.002 0.000 1.000 84 E CA 1.848 58.228 56.400 -0.033 0.000 0.803 84 E CB -0.152 29.507 29.700 -0.068 0.000 0.750 84 E HN 0.722 nan 8.360 nan 0.000 0.448 85 E N -0.047 120.161 120.200 0.012 0.000 2.118 85 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 85 E C 2.262 178.869 176.600 0.013 0.000 0.992 85 E CA 1.947 58.357 56.400 0.017 0.000 0.804 85 E CB -0.080 29.635 29.700 0.025 0.000 0.741 85 E HN 0.396 nan 8.360 nan 0.000 0.458 86 M N -0.775 118.811 119.600 -0.022 0.000 2.200 86 M HA -0.064 4.414 4.480 -0.003 0.000 0.265 86 M C 1.934 178.188 176.300 -0.077 0.000 1.066 86 M CA 0.847 56.020 55.300 -0.211 0.000 1.127 86 M CB -0.316 31.851 32.600 -0.722 0.000 1.379 86 M HN 0.064 nan 8.290 nan 0.000 0.420 87 L N 0.995 122.257 121.223 0.065 0.000 2.046 87 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 87 L C 2.794 179.723 176.870 0.098 0.000 1.077 87 L CA 1.790 56.711 54.840 0.135 0.000 0.747 87 L CB -1.191 40.913 42.059 0.074 0.000 0.896 87 L HN 0.355 nan 8.230 nan 0.000 0.432 88 R N -1.466 119.063 120.500 0.048 0.000 2.096 88 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 88 R C 2.579 178.915 176.300 0.059 0.000 1.127 88 R CA 1.352 57.474 56.100 0.038 0.000 0.968 88 R CB -0.149 30.159 30.300 0.014 0.000 0.861 88 R HN 0.301 nan 8.270 nan 0.000 0.440 89 S N 0.359 116.104 115.700 0.076 0.000 2.368 89 S HA -0.133 4.335 4.470 -0.003 0.000 0.224 89 S C 1.228 175.875 174.600 0.079 0.000 1.029 89 S CA 1.494 59.746 58.200 0.087 0.000 0.988 89 S CB -0.166 63.113 63.200 0.131 0.000 0.838 89 S HN 0.311 nan 8.310 nan 0.000 0.462 90 D N 1.193 121.661 120.400 0.114 0.000 2.117 90 D HA -0.088 4.551 4.640 -0.003 0.000 0.197 90 D C 1.920 178.269 176.300 0.083 0.000 0.987 90 D CA 0.937 54.956 54.000 0.031 0.000 0.829 90 D CB -0.586 40.299 40.800 0.141 0.000 0.961 90 D HN 0.368 nan 8.370 nan 0.000 0.460 91 L N 1.160 122.460 121.223 0.128 0.000 1.989 91 L HA -0.110 4.228 4.340 -0.003 0.000 0.211 91 L C 2.159 179.082 176.870 0.088 0.000 1.071 91 L CA 2.051 56.967 54.840 0.125 0.000 0.749 91 L CB -0.939 41.179 42.059 0.099 0.000 0.890 91 L HN -0.013 nan 8.230 nan 0.000 0.431 92 A N -0.689 122.168 122.820 0.062 0.000 1.940 92 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 92 A C 2.262 179.872 177.584 0.044 0.000 1.176 92 A CA 2.070 54.135 52.037 0.047 0.000 0.631 92 A CB -1.043 17.977 19.000 0.035 0.000 0.814 92 A HN 0.528 nan 8.150 nan 0.000 0.446 93 L N -0.553 120.691 121.223 0.034 0.000 2.109 93 L HA -0.049 4.289 4.340 -0.003 0.000 0.207 93 L C 2.153 179.058 176.870 0.057 0.000 1.086 93 L CA 2.568 57.420 54.840 0.021 0.000 0.760 93 L CB -0.492 41.546 42.059 -0.034 0.000 0.910 93 L HN 0.439 nan 8.230 nan 0.000 0.437 94 E N -0.880 119.376 120.200 0.094 0.000 2.107 94 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 94 E C 2.026 178.698 176.600 0.120 0.000 0.982 94 E CA 0.935 57.428 56.400 0.155 0.000 0.809 94 E CB -0.225 29.613 29.700 0.230 0.000 0.756 94 E HN 0.311 nan 8.360 nan 0.000 0.459 95 L N 1.251 122.531 121.223 0.095 0.000 2.046 95 L HA -0.160 4.179 4.340 -0.003 0.000 0.208 95 L C 1.664 178.568 176.870 0.057 0.000 1.077 95 L CA 1.779 56.662 54.840 0.072 0.000 0.747 95 L CB -0.817 41.278 42.059 0.060 0.000 0.896 95 L HN 0.185 nan 8.230 nan 0.000 0.432 96 D N -0.961 119.470 120.400 0.051 0.000 2.178 96 D HA -0.103 4.536 4.640 -0.003 0.000 0.202 96 D C 2.105 178.433 176.300 0.047 0.000 0.974 96 D CA 1.316 55.340 54.000 0.041 0.000 0.841 96 D CB -0.128 40.691 40.800 0.032 0.000 0.953 96 D HN 0.396 nan 8.370 nan 0.000 0.478 97 G N 0.737 109.573 108.800 0.061 0.000 2.403 97 G HA2 -0.111 3.848 3.960 -0.003 0.000 0.216 97 G HA3 -0.111 3.848 3.960 -0.003 0.000 0.216 97 G C 1.717 176.654 174.900 0.063 0.000 1.154 97 G CA 0.919 46.060 45.100 0.068 0.000 0.784 97 G HN 0.357 nan 8.290 nan 0.000 0.538 98 A N 0.674 123.533 122.820 0.065 0.000 1.933 98 A HA 0.005 4.323 4.320 -0.003 0.000 0.218 98 A C 2.181 179.785 177.584 0.034 0.000 1.175 98 A CA 2.092 54.158 52.037 0.049 0.000 0.628 98 A CB -0.387 18.645 19.000 0.053 0.000 0.814 98 A HN 0.388 nan 8.150 nan 0.000 0.444 99 K N 0.007 120.428 120.400 0.036 0.000 2.009 99 K HA -0.191 4.127 4.320 -0.003 0.000 0.210 99 K C 1.789 178.405 176.600 0.027 0.000 1.049 99 K CA 1.931 58.235 56.287 0.029 0.000 0.929 99 K CB -0.310 32.209 32.500 0.031 0.000 0.714 99 K HN 0.687 nan 8.250 nan 0.000 0.440 100 N N 0.336 119.058 118.700 0.036 0.000 2.166 100 N HA -0.145 4.594 4.740 -0.003 0.000 0.186 100 N C 1.867 177.381 175.510 0.007 0.000 1.019 100 N CA 0.828 53.905 53.050 0.045 0.000 0.856 100 N CB -0.044 38.477 38.487 0.056 0.000 0.993 100 N HN 0.097 nan 8.380 nan 0.000 0.426 101 L N 0.985 122.212 121.223 0.008 0.000 2.017 101 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 101 L C 2.485 179.330 176.870 -0.041 0.000 1.073 101 L CA 1.244 56.079 54.840 -0.007 0.000 0.745 101 L CB -0.185 41.885 42.059 0.019 0.000 0.894 101 L HN 0.145 nan 8.230 nan 0.000 0.432 102 R N -0.520 119.966 120.500 -0.024 0.000 2.091 102 R HA -0.224 4.115 4.340 -0.003 0.000 0.238 102 R C 2.230 178.495 176.300 -0.058 0.000 1.136 102 R CA 1.700 57.783 56.100 -0.028 0.000 0.959 102 R CB -0.303 29.993 30.300 -0.007 0.000 0.856 102 R HN 0.403 nan 8.270 nan 0.000 0.437 103 E N 0.391 120.550 120.200 -0.068 0.000 2.047 103 E HA -0.179 4.170 4.350 -0.003 0.000 0.191 103 E C 1.939 178.347 176.600 -0.320 0.000 0.987 103 E CA 1.133 57.470 56.400 -0.105 0.000 0.799 103 E CB -0.017 29.673 29.700 -0.017 0.000 0.752 103 E HN 0.370 nan 8.360 nan 0.000 0.449 104 A N 0.979 123.503 122.820 -0.493 0.000 1.933 104 A HA -0.150 4.168 4.320 -0.003 0.000 0.218 104 A C 2.133 179.524 177.584 -0.322 0.000 1.175 104 A CA 1.131 52.697 52.037 -0.784 0.000 0.628 104 A CB -0.566 18.132 19.000 -0.504 0.000 0.814 104 A HN 0.306 nan 8.150 nan 0.000 0.444 105 I N -0.300 120.170 120.570 -0.167 0.000 2.226 105 I HA -0.210 3.959 4.170 -0.003 0.000 0.245 105 I C 2.675 178.747 176.117 -0.076 0.000 1.100 105 I CA 1.161 62.412 61.300 -0.082 0.000 1.374 105 I CB -0.520 37.454 38.000 -0.044 0.000 1.057 105 I HN 0.398 nan 8.210 nan 0.000 0.413 106 G N -0.277 108.479 108.800 -0.073 0.000 2.422 106 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.218 106 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.218 106 G C 1.625 176.495 174.900 -0.050 0.000 1.146 106 G CA 0.681 45.754 45.100 -0.045 0.000 0.769 106 G HN 0.384 nan 8.290 nan 0.000 0.547 107 Y N 1.834 122.035 120.300 -0.164 0.000 2.184 107 Y HA 0.184 4.733 4.550 -0.003 0.000 0.290 107 Y C 2.890 178.726 175.900 -0.107 0.000 1.129 107 Y CA 1.129 59.161 58.100 -0.114 0.000 1.144 107 Y CB -0.374 38.030 38.460 -0.093 0.000 0.995 107 Y HN 0.233 nan 8.280 nan 0.000 0.513 108 A N 0.032 122.747 122.820 -0.175 0.000 1.917 108 A HA -0.291 4.028 4.320 -0.003 0.000 0.219 108 A C 1.921 179.285 177.584 -0.367 0.000 1.182 108 A CA 2.236 54.139 52.037 -0.223 0.000 0.633 108 A CB -1.250 17.703 19.000 -0.078 0.000 0.819 108 A HN 0.650 nan 8.150 nan 0.000 0.448 109 D N -0.226 120.004 120.400 -0.284 0.000 2.123 109 D HA -0.158 4.480 4.640 -0.003 0.000 0.196 109 D C 2.198 178.221 176.300 -0.462 0.000 0.992 109 D CA 1.982 55.803 54.000 -0.299 0.000 0.833 109 D CB 0.014 40.759 40.800 -0.092 0.000 0.954 109 D HN 0.525 nan 8.370 nan 0.000 0.455 110 S N -0.609 114.844 115.700 -0.411 0.000 2.489 110 S HA -0.083 4.386 4.470 -0.003 0.000 0.228 110 S C 1.846 176.197 174.600 -0.415 0.000 0.995 110 S CA 0.744 58.715 58.200 -0.382 0.000 0.934 110 S CB -0.045 63.010 63.200 -0.242 0.000 0.771 110 S HN 0.280 nan 8.310 nan 0.000 0.522 111 V N -2.449 117.159 119.914 -0.510 0.000 3.596 111 V HA 0.436 4.554 4.120 -0.003 0.000 0.289 111 V C 0.358 176.353 176.094 -0.165 0.000 1.336 111 V CA -0.041 62.093 62.300 -0.275 0.000 1.137 111 V CB -1.883 29.742 31.823 -0.330 0.000 0.966 111 V HN 0.514 nan 8.190 nan 0.000 0.428 112 H N -0.889 117.849 119.070 -0.552 0.000 3.109 112 H HA -0.148 4.407 4.556 -0.002 0.000 0.245 112 H C 0.499 175.347 175.328 -0.800 0.000 1.187 112 H CA 1.097 56.613 56.048 -0.886 0.000 1.136 112 H CB -1.879 27.682 29.762 -0.335 0.000 1.243 112 H HN 0.637 nan 8.280 nan 0.000 0.328 113 D N 0.285 120.406 120.400 -0.465 0.000 2.688 113 D HA 0.037 4.675 4.640 -0.003 0.000 0.228 113 D C 0.691 176.884 176.300 -0.177 0.000 1.116 113 D CA -0.029 53.844 54.000 -0.212 0.000 1.023 113 D CB -0.445 40.303 40.800 -0.086 0.000 1.100 113 D HN 0.390 nan 8.370 nan 0.000 0.487 114 Y N 0.541 120.859 120.300 0.030 0.000 2.293 114 Y HA -0.149 4.399 4.550 -0.003 0.000 0.291 114 Y C 2.367 178.280 175.900 0.023 0.000 1.137 114 Y CA 0.795 58.903 58.100 0.012 0.000 1.202 114 Y CB -0.545 37.924 38.460 0.016 0.000 0.990 114 Y HN 0.294 nan 8.280 nan 0.000 0.537 115 V N -1.548 118.470 119.914 0.174 0.000 2.453 115 V HA -0.185 3.933 4.120 -0.003 0.000 0.247 115 V C 2.027 178.177 176.094 0.093 0.000 1.048 115 V CA 2.248 64.620 62.300 0.119 0.000 1.049 115 V CB -0.626 31.258 31.823 0.102 0.000 0.672 115 V HN 0.341 nan 8.190 nan 0.000 0.457 116 S N 0.296 116.055 115.700 0.098 0.000 2.370 116 S HA -0.231 4.237 4.470 -0.003 0.000 0.226 116 S C 2.013 176.655 174.600 0.070 0.000 1.033 116 S CA 2.156 60.412 58.200 0.094 0.000 1.011 116 S CB -0.564 62.698 63.200 0.103 0.000 0.852 116 S HN 0.759 nan 8.310 nan 0.000 0.457 117 R N 1.178 121.712 120.500 0.056 0.000 2.073 117 R HA -0.158 4.181 4.340 -0.003 0.000 0.234 117 R C 1.988 178.314 176.300 0.044 0.000 1.134 117 R CA 1.956 58.083 56.100 0.045 0.000 0.952 117 R CB -0.470 29.866 30.300 0.060 0.000 0.850 117 R HN 0.335 nan 8.270 nan 0.000 0.433 118 D N 0.008 120.442 120.400 0.057 0.000 2.104 118 D HA -0.245 4.394 4.640 -0.003 0.000 0.194 118 D C 2.059 178.362 176.300 0.005 0.000 0.994 118 D CA 1.833 55.853 54.000 0.033 0.000 0.830 118 D CB -0.073 40.751 40.800 0.040 0.000 0.959 118 D HN 0.286 nan 8.370 nan 0.000 0.452 119 M N -0.493 119.109 119.600 0.003 0.000 2.080 119 M HA -0.222 4.256 4.480 -0.003 0.000 0.260 119 M C 1.972 178.238 176.300 -0.058 0.000 1.068 119 M CA 1.526 56.805 55.300 -0.036 0.000 1.109 119 M CB -0.145 32.433 32.600 -0.037 0.000 1.342 119 M HN 0.124 nan 8.290 nan 0.000 0.405 120 M N -0.064 119.531 119.600 -0.009 0.000 2.175 120 M HA -0.164 4.314 4.480 -0.003 0.000 0.264 120 M C 2.027 178.311 176.300 -0.027 0.000 1.063 120 M CA 1.458 56.761 55.300 0.005 0.000 1.119 120 M CB -0.470 32.166 32.600 0.059 0.000 1.377 120 M HN 0.354 nan 8.290 nan 0.000 0.415 121 I N 0.105 120.663 120.570 -0.020 0.000 2.315 121 I HA -0.258 3.911 4.170 -0.003 0.000 0.248 121 I C 2.203 178.295 176.117 -0.040 0.000 1.117 121 I CA 1.319 62.606 61.300 -0.023 0.000 1.404 121 I CB -0.308 37.686 38.000 -0.009 0.000 1.071 121 I HN 0.322 nan 8.210 nan 0.000 0.419 122 E N 0.807 120.977 120.200 -0.050 0.000 2.077 122 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 122 E C 2.298 178.839 176.600 -0.099 0.000 0.989 122 E CA 1.313 57.679 56.400 -0.057 0.000 0.800 122 E CB -0.076 29.596 29.700 -0.047 0.000 0.746 122 E HN 0.483 nan 8.360 nan 0.000 0.452 123 I N 0.718 121.180 120.570 -0.180 0.000 2.226 123 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 123 I C 2.447 178.424 176.117 -0.233 0.000 1.100 123 I CA 0.478 61.552 61.300 -0.376 0.000 1.374 123 I CB -0.135 37.551 38.000 -0.523 0.000 1.057 123 I HN 0.141 nan 8.210 nan 0.000 0.413 124 L N 1.155 122.307 121.223 -0.119 0.000 2.012 124 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 124 L C 2.637 179.475 176.870 -0.055 0.000 1.073 124 L CA 1.838 56.641 54.840 -0.061 0.000 0.748 124 L CB -0.724 41.317 42.059 -0.029 0.000 0.891 124 L HN 0.113 nan 8.230 nan 0.000 0.431 125 R N -0.611 119.858 120.500 -0.051 0.000 2.103 125 R HA -0.209 4.130 4.340 -0.003 0.000 0.242 125 R C 1.901 178.167 176.300 -0.057 0.000 1.142 125 R CA 2.067 58.145 56.100 -0.036 0.000 0.960 125 R CB -0.367 29.918 30.300 -0.025 0.000 0.858 125 R HN 0.441 nan 8.270 nan 0.000 0.439 126 D N 0.218 120.570 120.400 -0.081 0.000 2.144 126 D HA -0.147 4.492 4.640 -0.003 0.000 0.199 126 D C 1.842 177.930 176.300 -0.353 0.000 0.984 126 D CA 1.062 54.979 54.000 -0.139 0.000 0.834 126 D CB -0.133 40.683 40.800 0.027 0.000 0.955 126 D HN 0.308 nan 8.370 nan 0.000 0.465 127 E N 0.821 120.892 120.200 -0.215 0.000 2.072 127 E HA -0.138 4.210 4.350 -0.003 0.000 0.191 127 E C 2.023 178.596 176.600 -0.046 0.000 0.985 127 E CA 0.530 56.841 56.400 -0.149 0.000 0.801 127 E CB -0.249 29.464 29.700 0.022 0.000 0.750 127 E HN 0.482 nan 8.360 nan 0.000 0.452 128 E N 0.252 120.439 120.200 -0.021 0.000 2.118 128 E HA -0.136 4.213 4.350 -0.003 0.000 0.195 128 E C 2.088 178.726 176.600 0.062 0.000 0.992 128 E CA 0.921 57.341 56.400 0.033 0.000 0.804 128 E CB -0.243 29.471 29.700 0.023 0.000 0.741 128 E HN 0.311 nan 8.360 nan 0.000 0.458 129 G N 0.184 108.996 108.800 0.020 0.000 2.446 129 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.217 129 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.217 129 G C 1.046 176.084 174.900 0.230 0.000 1.168 129 G CA 1.307 46.458 45.100 0.086 0.000 0.771 129 G HN 0.390 nan 8.290 nan 0.000 0.551 130 H N 0.104 119.288 119.070 0.189 0.000 2.321 130 H HA -0.001 4.554 4.556 -0.003 0.000 0.300 130 H C 2.670 178.189 175.328 0.318 0.000 1.087 130 H CA 0.827 57.030 56.048 0.260 0.000 1.319 130 H CB -0.024 29.894 29.762 0.260 0.000 1.379 130 H HN 0.304 nan 8.280 nan 0.000 0.501 131 I N 0.739 121.519 120.570 0.351 0.000 2.127 131 I HA -0.299 3.869 4.170 -0.003 0.000 0.241 131 I C 2.452 178.697 176.117 0.214 0.000 1.075 131 I CA 1.381 62.831 61.300 0.250 0.000 1.334 131 I CB -0.219 37.881 38.000 0.166 0.000 1.040 131 I HN 0.287 nan 8.210 nan 0.000 0.405 132 D N 0.060 120.580 120.400 0.200 0.000 2.116 132 D HA -0.279 4.359 4.640 -0.003 0.000 0.193 132 D C 1.895 178.313 176.300 0.196 0.000 0.998 132 D CA 1.484 55.583 54.000 0.166 0.000 0.836 132 D CB -0.268 40.626 40.800 0.157 0.000 0.951 132 D HN 0.428 nan 8.370 nan 0.000 0.449 133 W N 0.432 121.800 121.300 0.114 0.000 2.354 133 W HA -0.167 4.492 4.660 -0.001 0.000 0.315 133 W C 2.075 178.659 176.519 0.108 0.000 1.206 133 W CA 0.855 58.265 57.345 0.109 0.000 1.290 133 W CB -0.534 29.001 29.460 0.125 0.000 1.152 133 W HN -0.015 nan 8.180 nan 0.000 0.489 134 L N 1.115 122.453 121.223 0.192 0.000 2.012 134 L HA -0.223 4.115 4.340 -0.003 0.000 0.210 134 L C 2.311 179.105 176.870 -0.127 0.000 1.073 134 L CA 2.153 56.983 54.840 -0.015 0.000 0.748 134 L CB -1.714 40.477 42.059 0.220 0.000 0.891 134 L HN 0.169 nan 8.230 nan 0.000 0.431 135 E N -1.304 118.878 120.200 -0.030 0.000 2.058 135 E HA -0.205 4.144 4.350 -0.003 0.000 0.194 135 E C 1.962 178.495 176.600 -0.112 0.000 0.997 135 E CA 1.842 58.213 56.400 -0.048 0.000 0.801 135 E CB -0.138 29.562 29.700 0.001 0.000 0.746 135 E HN 0.493 nan 8.360 nan 0.000 0.450 136 T N 1.379 115.852 114.554 -0.135 0.000 2.684 136 T HA -0.154 4.194 4.350 -0.003 0.000 0.267 136 T C 1.606 176.168 174.700 -0.231 0.000 1.036 136 T CA 1.120 63.128 62.100 -0.153 0.000 1.148 136 T CB -0.173 68.618 68.868 -0.128 0.000 0.863 136 T HN 0.105 nan 8.240 nan 0.000 0.436 137 E N 1.194 121.147 120.200 -0.412 0.000 2.085 137 E HA -0.049 4.300 4.350 -0.003 0.000 0.194 137 E C 2.336 178.721 176.600 -0.359 0.000 0.994 137 E CA 0.836 56.995 56.400 -0.402 0.000 0.801 137 E CB -0.541 28.758 29.700 -0.667 0.000 0.743 137 E HN 0.468 nan 8.360 nan 0.000 0.453 138 L N 1.126 122.169 121.223 -0.300 0.000 2.083 138 L HA -0.189 4.150 4.340 -0.003 0.000 0.209 138 L C 2.000 178.745 176.870 -0.209 0.000 1.083 138 L CA 1.046 55.733 54.840 -0.256 0.000 0.752 138 L CB -0.307 41.655 42.059 -0.161 0.000 0.899 138 L HN -0.006 nan 8.230 nan 0.000 0.433 139 D N 0.022 120.329 120.400 -0.156 0.000 2.149 139 D HA -0.117 4.521 4.640 -0.003 0.000 0.201 139 D C 2.411 178.647 176.300 -0.107 0.000 0.972 139 D CA 0.982 54.917 54.000 -0.109 0.000 0.835 139 D CB -0.098 40.658 40.800 -0.073 0.000 0.966 139 D HN 0.251 nan 8.370 nan 0.000 0.476 140 L N 0.590 121.745 121.223 -0.113 0.000 2.042 140 L HA -0.161 4.178 4.340 -0.003 0.000 0.210 140 L C 2.501 179.322 176.870 -0.082 0.000 1.076 140 L CA 0.763 55.575 54.840 -0.046 0.000 0.749 140 L CB -0.318 41.773 42.059 0.054 0.000 0.893 140 L HN 0.025 nan 8.230 nan 0.000 0.432 141 I N -0.780 119.615 120.570 -0.292 0.000 2.208 141 I HA -0.311 3.858 4.170 -0.003 0.000 0.245 141 I C 2.704 178.729 176.117 -0.154 0.000 1.097 141 I CA 1.144 62.233 61.300 -0.351 0.000 1.363 141 I CB -0.340 37.326 38.000 -0.557 0.000 1.051 141 I HN 0.382 nan 8.210 nan 0.000 0.413 142 Q N 0.901 120.623 119.800 -0.130 0.000 2.079 142 Q HA -0.156 4.182 4.340 -0.003 0.000 0.200 142 Q C 2.171 178.142 176.000 -0.048 0.000 0.974 142 Q CA 1.426 57.182 55.803 -0.078 0.000 0.840 142 Q CB -0.298 28.398 28.738 -0.069 0.000 0.898 142 Q HN 0.545 nan 8.270 nan 0.000 0.430 143 K N 0.495 120.870 120.400 -0.041 0.000 2.062 143 K HA 0.002 4.321 4.320 -0.003 0.000 0.205 143 K C 2.119 178.715 176.600 -0.007 0.000 1.051 143 K CA 1.338 57.613 56.287 -0.021 0.000 0.941 143 K CB -0.062 32.427 32.500 -0.017 0.000 0.719 143 K HN 0.295 nan 8.250 nan 0.000 0.440 144 M N -1.223 118.381 119.600 0.005 0.000 2.441 144 M HA 0.247 4.725 4.480 -0.003 0.000 0.244 144 M C 0.275 176.590 176.300 0.024 0.000 1.122 144 M CA 0.486 55.800 55.300 0.023 0.000 1.041 144 M CB 0.770 33.397 32.600 0.046 0.000 1.438 144 M HN 0.059 nan 8.290 nan 0.000 0.484 145 G N 1.876 110.682 108.800 0.011 0.000 2.705 145 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.686 145 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.686 145 G C -0.350 174.570 174.900 0.034 0.000 1.285 145 G CA -0.275 44.829 45.100 0.007 0.000 0.800 145 G HN 0.369 nan 8.290 nan 0.000 0.611 146 L N 0.725 121.956 121.223 0.013 0.000 2.017 146 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 146 L C 2.853 179.770 176.870 0.078 0.000 1.073 146 L CA 3.137 57.999 54.840 0.038 0.000 0.745 146 L CB -0.770 41.288 42.059 -0.001 0.000 0.894 146 L HN 0.803 nan 8.230 nan 0.000 0.432 147 Q N -0.519 119.305 119.800 0.039 0.000 2.030 147 Q HA -0.244 4.094 4.340 -0.003 0.000 0.204 147 Q C 2.101 178.121 176.000 0.033 0.000 0.986 147 Q CA 2.209 58.029 55.803 0.027 0.000 0.843 147 Q CB -0.397 28.347 28.738 0.010 0.000 0.904 147 Q HN 0.695 nan 8.270 nan 0.000 0.420 148 N N -0.499 118.224 118.700 0.038 0.000 2.166 148 N HA -0.188 4.550 4.740 -0.003 0.000 0.186 148 N C 1.689 177.221 175.510 0.037 0.000 1.019 148 N CA 0.731 53.797 53.050 0.028 0.000 0.856 148 N CB -0.119 38.384 38.487 0.028 0.000 0.993 148 N HN 0.220 nan 8.380 nan 0.000 0.426 149 Y N 1.616 121.894 120.300 -0.037 0.000 2.145 149 Y HA -0.190 4.358 4.550 -0.004 0.000 0.286 149 Y C 2.009 177.882 175.900 -0.045 0.000 1.145 149 Y CA 1.195 59.267 58.100 -0.047 0.000 1.148 149 Y CB -0.295 38.130 38.460 -0.058 0.000 0.981 149 Y HN -0.038 nan 8.280 nan 0.000 0.507 150 L N 0.918 122.163 121.223 0.037 0.000 1.989 150 L HA -0.275 4.063 4.340 -0.003 0.000 0.211 150 L C 2.650 179.459 176.870 -0.101 0.000 1.071 150 L CA 2.193 57.011 54.840 -0.037 0.000 0.749 150 L CB -1.699 40.377 42.059 0.028 0.000 0.890 150 L HN 0.424 nan 8.230 nan 0.000 0.431 151 Q N -0.646 119.115 119.800 -0.065 0.000 2.152 151 Q HA -0.230 4.109 4.340 -0.003 0.000 0.206 151 Q C 1.892 177.830 176.000 -0.102 0.000 0.985 151 Q CA 1.954 57.719 55.803 -0.063 0.000 0.863 151 Q CB -0.048 28.667 28.738 -0.039 0.000 0.904 151 Q HN 0.508 nan 8.270 nan 0.000 0.422 152 A N 0.001 122.724 122.820 -0.162 0.000 2.209 152 A HA -0.091 4.228 4.320 -0.003 0.000 0.212 152 A C 1.456 178.907 177.584 -0.222 0.000 1.158 152 A CA 0.704 52.629 52.037 -0.187 0.000 0.742 152 A CB 0.050 18.918 19.000 -0.221 0.000 0.790 152 A HN 0.393 nan 8.150 nan 0.000 0.472 153 Q N -0.937 118.715 119.800 -0.248 0.000 2.282 153 Q HA 0.297 4.635 4.340 -0.003 0.000 0.206 153 Q C 1.510 177.450 176.000 -0.101 0.000 0.878 153 Q CA 0.054 55.733 55.803 -0.207 0.000 0.944 153 Q CB -0.084 28.492 28.738 -0.269 0.000 1.100 153 Q HN 0.728 nan 8.270 nan 0.000 0.509 154 I N 1.321 121.846 120.570 -0.076 0.000 2.202 154 I HA -0.211 3.958 4.170 -0.003 0.000 0.242 154 I C 0.815 176.915 176.117 -0.029 0.000 1.091 154 I CA 1.110 62.389 61.300 -0.035 0.000 1.368 154 I CB 0.204 38.187 38.000 -0.028 0.000 1.058 154 I HN 0.126 nan 8.210 nan 0.000 0.410 155 R N 2.063 122.540 120.500 -0.038 0.000 2.532 155 R HA 0.351 4.690 4.340 -0.003 0.000 0.295 155 R C -0.451 175.828 176.300 -0.035 0.000 0.968 155 R CA -0.696 55.385 56.100 -0.031 0.000 0.916 155 R CB 0.706 30.990 30.300 -0.028 0.000 1.124 155 R HN 0.108 nan 8.270 nan 0.000 0.463 156 E N 1.959 122.140 120.200 -0.032 0.000 2.418 156 E HA -0.028 4.321 4.350 -0.003 0.000 0.261 156 E C -0.805 175.775 176.600 -0.033 0.000 1.070 156 E CA -0.391 55.988 56.400 -0.035 0.000 0.931 156 E CB 0.802 30.479 29.700 -0.038 0.000 0.954 156 E HN 0.608 nan 8.360 nan 0.000 0.439 157 E N 1.356 121.536 120.200 -0.033 0.000 2.194 157 E HA 0.194 4.542 4.350 -0.003 0.000 0.284 157 E C 0.178 176.758 176.600 -0.033 0.000 1.035 157 E CA -0.411 55.972 56.400 -0.028 0.000 0.836 157 E CB 0.861 30.550 29.700 -0.019 0.000 1.070 157 E HN 0.612 nan 8.360 nan 0.000 0.401 158 G N 0.000 108.784 108.800 -0.027 0.000 5.446 158 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 158 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 158 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925