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 2q7b_1_A DATA FIRST_RESID -2 DATA SEQUENCE FQGXEIKEYE NNPYHLAQLV DLINYCQNIE AKLDIKXAEQ DDIFQIENYY DATA SEQUENCE QNRKGQFWIA LENEKVVGSI ALLRIDDKTA VLKKFFTYPK YRGNPVRLGR DATA SEQUENCE KLFERFXLFA RASKFTRIVL DTPEKEKRSH FFYENQGFKQ ITRDELDVDY DATA SEQUENCE IFPDRDSRIY VKLL 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 -2 F HA 0.000 nan 4.527 nan 0.000 0.279 -2 F C 0.000 175.832 175.800 0.054 0.000 0.967 -2 F CA 0.000 58.033 58.000 0.055 0.000 1.383 -2 F CB 0.000 39.045 39.000 0.075 0.000 1.145 -1 Q N 2.710 122.434 119.800 -0.126 0.000 2.263 -1 Q HA 0.457 4.798 4.340 0.001 0.000 0.289 -1 Q C 0.770 176.870 176.000 0.166 0.000 1.061 -1 Q CA 0.714 56.518 55.803 0.002 0.000 0.927 -1 Q CB -0.493 28.186 28.738 -0.099 0.000 1.154 -1 Q HN 2.352 nan 8.270 nan 0.000 0.378 3 I N 1.888 122.493 120.570 0.058 0.000 2.433 3 I HA 0.480 4.650 4.170 0.001 0.000 0.292 3 I C -0.454 175.745 176.117 0.136 0.000 1.001 3 I CA -0.557 60.789 61.300 0.077 0.000 1.119 3 I CB 1.506 39.528 38.000 0.037 0.000 1.289 3 I HN 0.593 nan 8.210 nan 0.000 0.438 4 K N 4.244 124.759 120.400 0.191 0.000 2.533 4 K HA 0.538 4.858 4.320 0.001 0.000 0.272 4 K C -1.217 175.539 176.600 0.260 0.000 0.985 4 K CA -1.015 55.407 56.287 0.225 0.000 0.876 4 K CB 1.616 34.191 32.500 0.126 0.000 1.452 4 K HN 0.341 nan 8.250 nan 0.000 0.439 5 E N 1.074 121.373 120.200 0.165 0.000 2.384 5 E HA -0.051 4.299 4.350 0.001 0.000 0.266 5 E C -0.913 175.713 176.600 0.043 0.000 1.012 5 E CA -0.211 56.167 56.400 -0.036 0.000 0.901 5 E CB 0.285 29.919 29.700 -0.110 0.000 0.967 5 E HN 0.388 nan 8.360 nan 0.000 0.435 6 Y N 2.544 122.821 120.300 -0.038 0.000 2.597 6 Y HA -0.049 4.501 4.550 0.001 0.000 0.336 6 Y C -0.078 175.816 175.900 -0.009 0.000 1.216 6 Y CA 0.669 58.769 58.100 0.000 0.000 1.463 6 Y CB 0.505 38.928 38.460 -0.062 0.000 1.303 6 Y HN 0.444 nan 8.280 nan 0.000 0.576 7 E N 3.768 123.505 120.200 -0.770 0.000 2.314 7 E HA 0.202 4.553 4.350 0.001 0.000 0.272 7 E C -1.245 174.867 176.600 -0.813 0.000 0.884 7 E CA -1.329 54.766 56.400 -0.508 0.000 0.753 7 E CB 1.007 30.568 29.700 -0.231 0.000 1.213 7 E HN 0.592 nan 8.360 nan 0.000 0.432 8 N N 3.117 121.615 118.700 -0.336 0.000 2.365 8 N HA -0.010 4.730 4.740 0.001 0.000 0.265 8 N C -0.789 174.628 175.510 -0.156 0.000 1.288 8 N CA 0.634 53.607 53.050 -0.129 0.000 0.869 8 N CB 0.030 38.537 38.487 0.032 0.000 1.071 8 N HN 0.434 nan 8.380 nan 0.000 0.480 9 N N 3.225 121.867 118.700 -0.097 0.000 2.752 9 N HA 0.146 4.886 4.740 0.001 0.000 0.268 9 N C -2.423 173.113 175.510 0.044 0.000 1.190 9 N CA -1.266 51.732 53.050 -0.086 0.000 0.897 9 N CB 1.807 40.154 38.487 -0.234 0.000 1.515 9 N HN 0.101 nan 8.380 nan 0.000 0.567 10 P HA -0.139 nan 4.420 nan 0.000 0.220 10 P C 1.216 178.602 177.300 0.144 0.000 1.148 10 P CA 0.887 64.055 63.100 0.113 0.000 0.803 10 P CB 0.240 31.994 31.700 0.089 0.000 0.782 11 Y N 1.082 121.367 120.300 -0.025 0.000 2.114 11 Y HA -0.219 4.331 4.550 0.000 0.000 0.284 11 Y C 2.605 178.561 175.900 0.093 0.000 1.143 11 Y CA 1.855 59.948 58.100 -0.012 0.000 1.135 11 Y CB -1.185 37.213 38.460 -0.103 0.000 0.980 11 Y HN 0.070 nan 8.280 nan 0.000 0.499 12 H N -1.499 117.620 119.070 0.081 0.000 2.389 12 H HA -0.120 4.437 4.556 0.001 0.000 0.299 12 H C 2.013 177.387 175.328 0.077 0.000 1.081 12 H CA 0.789 56.855 56.048 0.030 0.000 1.345 12 H CB -0.008 29.812 29.762 0.097 0.000 1.393 12 H HN 0.335 nan 8.280 nan 0.000 0.520 13 L N 1.102 122.478 121.223 0.255 0.000 2.046 13 L HA -0.094 4.246 4.340 0.001 0.000 0.208 13 L C 2.435 179.352 176.870 0.079 0.000 1.077 13 L CA 1.677 56.614 54.840 0.162 0.000 0.747 13 L CB -0.798 41.366 42.059 0.176 0.000 0.896 13 L HN 0.202 nan 8.230 nan 0.000 0.432 14 A N -1.038 121.831 122.820 0.082 0.000 1.877 14 A HA -0.272 4.049 4.320 0.001 0.000 0.216 14 A C 2.188 179.786 177.584 0.023 0.000 1.186 14 A CA 1.897 53.967 52.037 0.056 0.000 0.620 14 A CB -0.612 18.416 19.000 0.045 0.000 0.822 14 A HN 0.646 nan 8.150 nan 0.000 0.443 15 Q N -1.148 118.646 119.800 -0.010 0.000 2.124 15 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 15 Q C 2.057 178.067 176.000 0.018 0.000 0.977 15 Q CA 1.356 57.155 55.803 -0.007 0.000 0.850 15 Q CB -0.320 28.384 28.738 -0.057 0.000 0.901 15 Q HN 0.584 nan 8.270 nan 0.000 0.429 16 L N 0.075 121.307 121.223 0.014 0.000 2.017 16 L HA -0.142 4.199 4.340 0.001 0.000 0.208 16 L C 2.060 178.890 176.870 -0.066 0.000 1.073 16 L CA 1.459 56.288 54.840 -0.018 0.000 0.745 16 L CB -0.515 41.528 42.059 -0.027 0.000 0.894 16 L HN -0.004 nan 8.230 nan 0.000 0.432 17 V N 0.088 119.969 119.914 -0.055 0.000 2.332 17 V HA -0.307 3.813 4.120 0.001 0.000 0.248 17 V C 2.295 178.375 176.094 -0.023 0.000 1.055 17 V CA 2.006 64.280 62.300 -0.044 0.000 1.038 17 V CB -0.867 30.982 31.823 0.043 0.000 0.651 17 V HN 0.470 nan 8.190 nan 0.000 0.450 18 D N -0.214 120.198 120.400 0.021 0.000 2.117 18 D HA -0.138 4.502 4.640 0.001 0.000 0.197 18 D C 1.984 178.338 176.300 0.089 0.000 0.987 18 D CA 1.167 55.212 54.000 0.075 0.000 0.829 18 D CB -0.257 40.610 40.800 0.111 0.000 0.961 18 D HN 0.385 nan 8.370 nan 0.000 0.460 19 L N 0.902 122.113 121.223 -0.021 0.000 2.017 19 L HA -0.106 4.234 4.340 0.001 0.000 0.208 19 L C 2.148 178.809 176.870 -0.348 0.000 1.073 19 L CA 1.411 56.072 54.840 -0.299 0.000 0.745 19 L CB -0.551 41.247 42.059 -0.434 0.000 0.894 19 L HN -0.036 nan 8.230 nan 0.000 0.432 20 I N -0.118 120.202 120.570 -0.416 0.000 2.179 20 I HA -0.315 3.855 4.170 0.001 0.000 0.242 20 I C 2.331 178.163 176.117 -0.475 0.000 1.088 20 I CA 1.752 62.597 61.300 -0.757 0.000 1.357 20 I CB -0.594 37.089 38.000 -0.528 0.000 1.051 20 I HN 0.441 nan 8.210 nan 0.000 0.409 21 N N 0.527 119.104 118.700 -0.206 0.000 2.104 21 N HA -0.296 4.444 4.740 0.001 0.000 0.190 21 N C 1.975 177.439 175.510 -0.077 0.000 1.024 21 N CA 1.579 54.569 53.050 -0.101 0.000 0.853 21 N CB -0.360 38.119 38.487 -0.014 0.000 1.008 21 N HN 0.380 nan 8.380 nan 0.000 0.424 22 Y N 0.457 120.701 120.300 -0.093 0.000 2.097 22 Y HA -0.241 4.310 4.550 0.001 0.000 0.282 22 Y C 2.388 178.252 175.900 -0.061 0.000 1.152 22 Y CA 1.864 59.953 58.100 -0.017 0.000 1.136 22 Y CB -0.810 37.736 38.460 0.143 0.000 0.975 22 Y HN 0.197 nan 8.280 nan 0.000 0.498 23 C N 0.574 119.764 119.300 -0.185 0.000 2.432 23 C HA -0.189 4.271 4.460 0.001 0.000 0.277 23 C C 2.621 177.498 174.990 -0.189 0.000 1.249 23 C CA 1.500 60.405 59.018 -0.188 0.000 1.725 23 C CB -1.160 26.551 27.740 -0.049 0.000 2.028 23 C HN 0.649 nan 8.230 nan 0.000 0.477 24 Q N 0.263 119.943 119.800 -0.201 0.000 2.083 24 Q HA -0.061 4.279 4.340 0.001 0.000 0.198 24 Q C 1.625 177.561 176.000 -0.107 0.000 0.969 24 Q CA 1.099 56.844 55.803 -0.096 0.000 0.838 24 Q CB -0.055 28.633 28.738 -0.083 0.000 0.900 24 Q HN 0.681 nan 8.270 nan 0.000 0.436 25 N N -0.732 117.882 118.700 -0.144 0.000 2.397 25 N HA 0.157 4.897 4.740 0.001 0.000 0.190 25 N C 1.531 176.957 175.510 -0.139 0.000 1.099 25 N CA 0.406 53.390 53.050 -0.110 0.000 0.876 25 N CB 0.766 39.211 38.487 -0.069 0.000 1.143 25 N HN 0.158 nan 8.380 nan 0.000 0.468 26 I N 0.807 121.235 120.570 -0.236 0.000 2.556 26 I HA -0.000 4.170 4.170 0.001 0.000 0.251 26 I C 2.356 178.272 176.117 -0.336 0.000 1.105 26 I CA 0.658 61.805 61.300 -0.254 0.000 1.436 26 I CB 0.152 38.013 38.000 -0.232 0.000 1.139 26 I HN 0.041 nan 8.210 nan 0.000 0.438 27 E N 1.469 121.328 120.200 -0.567 0.000 2.033 27 E HA -0.108 4.242 4.350 0.001 0.000 0.189 27 E C 2.067 178.540 176.600 -0.211 0.000 0.979 27 E CA 1.142 57.292 56.400 -0.416 0.000 0.802 27 E CB 0.061 29.444 29.700 -0.528 0.000 0.763 27 E HN 0.387 nan 8.360 nan 0.000 0.449 28 A N 0.387 123.098 122.820 -0.182 0.000 2.238 28 A HA 0.056 4.376 4.320 0.001 0.000 0.210 28 A C 0.312 177.852 177.584 -0.073 0.000 1.179 28 A CA 0.145 52.122 52.037 -0.099 0.000 0.827 28 A CB 0.123 19.085 19.000 -0.063 0.000 0.856 28 A HN 0.194 nan 8.150 nan 0.000 0.488 29 K N -0.844 119.504 120.400 -0.087 0.000 3.035 29 K HA -0.195 4.125 4.320 0.001 0.000 0.262 29 K C 0.347 176.927 176.600 -0.032 0.000 1.024 29 K CA 0.960 57.213 56.287 -0.057 0.000 0.748 29 K CB -2.474 29.999 32.500 -0.046 0.000 1.247 29 K HN 0.584 nan 8.250 nan 0.000 0.482 30 L N -0.215 120.992 121.223 -0.026 0.000 2.509 30 L HA 0.004 4.345 4.340 0.001 0.000 0.222 30 L C 0.669 177.541 176.870 0.003 0.000 1.123 30 L CA 0.361 55.200 54.840 -0.002 0.000 0.856 30 L CB -0.172 41.897 42.059 0.016 0.000 0.985 30 L HN 0.276 nan 8.230 nan 0.000 0.456 31 D N 1.289 121.684 120.400 -0.008 0.000 2.697 31 D HA -0.223 4.417 4.640 0.001 0.000 0.238 31 D C -0.276 176.030 176.300 0.009 0.000 1.152 31 D CA 0.498 54.497 54.000 -0.002 0.000 0.666 31 D CB -0.942 39.858 40.800 -0.000 0.000 1.037 31 D HN 0.237 nan 8.370 nan 0.000 0.423 32 I N 1.103 121.680 120.570 0.012 0.000 2.331 32 I HA 0.195 4.365 4.170 0.001 0.000 0.292 32 I C 1.185 177.317 176.117 0.025 0.000 0.998 32 I CA -0.822 60.494 61.300 0.027 0.000 1.267 32 I CB 1.106 39.132 38.000 0.044 0.000 1.386 32 I HN -0.128 nan 8.210 nan 0.000 0.476 36 E N 0.717 120.952 120.200 0.059 0.000 2.502 36 E HA 0.006 4.357 4.350 0.001 0.000 0.194 36 E C 0.319 176.955 176.600 0.060 0.000 1.062 36 E CA 0.912 57.344 56.400 0.053 0.000 0.867 36 E CB 0.002 29.732 29.700 0.050 0.000 0.888 36 E HN 0.782 nan 8.360 nan 0.000 0.510 37 Q N -0.144 119.699 119.800 0.072 0.000 2.781 37 Q HA 0.062 4.402 4.340 0.001 0.000 0.316 37 Q C -0.706 175.321 176.000 0.045 0.000 0.768 37 Q CA -0.135 55.697 55.803 0.048 0.000 1.035 37 Q CB 0.068 28.852 28.738 0.076 0.000 1.466 37 Q HN 0.031 nan 8.270 nan 0.000 0.379 38 D N 0.442 120.885 120.400 0.072 0.000 2.371 38 D HA -0.217 4.423 4.640 0.001 0.000 0.221 38 D C 1.218 177.540 176.300 0.037 0.000 0.986 38 D CA 1.126 55.240 54.000 0.191 0.000 0.899 38 D CB 0.105 40.996 40.800 0.151 0.000 0.902 38 D HN 0.499 nan 8.370 nan 0.000 0.530 39 D N 1.328 121.588 120.400 -0.234 0.000 2.228 39 D HA -0.217 4.423 4.640 0.001 0.000 0.203 39 D C 1.789 177.936 176.300 -0.255 0.000 0.988 39 D CA 0.524 54.220 54.000 -0.507 0.000 0.864 39 D CB -0.149 39.862 40.800 -1.315 0.000 0.928 39 D HN 0.244 nan 8.370 nan 0.000 0.469 40 I N 0.345 120.735 120.570 -0.300 0.000 2.423 40 I HA -0.197 3.973 4.170 0.001 0.000 0.254 40 I C 1.670 177.319 176.117 -0.779 0.000 1.151 40 I CA 0.810 61.754 61.300 -0.594 0.000 1.421 40 I CB -1.077 36.479 38.000 -0.740 0.000 1.079 40 I HN -0.052 nan 8.210 nan 0.000 0.431 41 F N 0.632 120.500 119.950 -0.136 0.000 2.727 41 F HA 0.089 4.617 4.527 0.001 0.000 0.302 41 F C 1.258 177.021 175.800 -0.062 0.000 1.097 41 F CA -0.045 57.900 58.000 -0.092 0.000 1.330 41 F CB -0.219 38.749 39.000 -0.053 0.000 1.084 41 F HN 0.249 nan 8.300 nan 0.000 0.578 42 Q N -0.928 118.876 119.800 0.008 0.000 2.706 42 Q HA 0.285 4.625 4.340 0.001 0.000 0.335 42 Q C 0.540 176.569 176.000 0.047 0.000 0.796 42 Q CA 0.068 55.902 55.803 0.051 0.000 1.046 42 Q CB -0.596 28.198 28.738 0.093 0.000 1.448 42 Q HN 0.381 nan 8.270 nan 0.000 0.385 43 I N 0.617 121.149 120.570 -0.062 0.000 2.208 43 I HA -0.303 3.867 4.170 0.001 0.000 0.245 43 I C 2.442 178.657 176.117 0.164 0.000 1.097 43 I CA 1.877 63.171 61.300 -0.011 0.000 1.363 43 I CB 0.055 37.703 38.000 -0.587 0.000 1.051 43 I HN 0.560 nan 8.210 nan 0.000 0.413 44 E N 1.075 121.350 120.200 0.125 0.000 2.051 44 E HA -0.254 4.096 4.350 0.001 0.000 0.192 44 E C 1.873 178.545 176.600 0.120 0.000 0.991 44 E CA 1.605 58.085 56.400 0.133 0.000 0.799 44 E CB 0.081 29.851 29.700 0.117 0.000 0.748 44 E HN 0.430 nan 8.360 nan 0.000 0.449 45 N N -0.627 118.140 118.700 0.112 0.000 2.216 45 N HA -0.128 4.612 4.740 0.001 0.000 0.183 45 N C 1.421 176.979 175.510 0.080 0.000 1.017 45 N CA 0.882 53.984 53.050 0.087 0.000 0.861 45 N CB -0.386 38.149 38.487 0.081 0.000 0.986 45 N HN 0.285 nan 8.380 nan 0.000 0.428 46 Y N -0.380 119.893 120.300 -0.044 0.000 2.243 46 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 46 Y C 1.356 177.092 175.900 -0.274 0.000 1.124 46 Y CA 1.402 59.389 58.100 -0.188 0.000 1.159 46 Y CB -0.031 38.258 38.460 -0.284 0.000 1.008 46 Y HN -0.028 nan 8.280 nan 0.000 0.527 47 Y N -0.807 119.625 120.300 0.219 0.000 2.333 47 Y HA 0.006 4.556 4.550 0.001 0.000 0.287 47 Y C 2.482 178.406 175.900 0.039 0.000 1.149 47 Y CA 0.939 59.118 58.100 0.131 0.000 1.193 47 Y CB -0.667 37.897 38.460 0.173 0.000 1.175 47 Y HN -0.098 nan 8.280 nan 0.000 0.518 48 Q N 0.161 120.084 119.800 0.205 0.000 2.119 48 Q HA -0.138 4.203 4.340 0.001 0.000 0.201 48 Q C 1.268 177.318 176.000 0.083 0.000 0.972 48 Q CA 1.343 57.204 55.803 0.096 0.000 0.847 48 Q CB -0.165 28.615 28.738 0.069 0.000 0.903 48 Q HN 0.376 nan 8.270 nan 0.000 0.433 49 N N 0.356 119.101 118.700 0.074 0.000 2.467 49 N HA -0.011 4.729 4.740 0.001 0.000 0.184 49 N C 0.133 175.667 175.510 0.039 0.000 1.106 49 N CA 0.599 53.681 53.050 0.052 0.000 0.892 49 N CB 0.341 38.853 38.487 0.042 0.000 0.969 49 N HN 0.140 nan 8.380 nan 0.000 0.454 50 R N 0.577 121.099 120.500 0.037 0.000 2.865 50 R HA 0.229 4.569 4.340 0.001 0.000 0.370 50 R C -0.187 176.159 176.300 0.077 0.000 1.168 50 R CA -0.184 55.928 56.100 0.020 0.000 1.058 50 R CB 0.269 30.535 30.300 -0.058 0.000 1.419 50 R HN -0.017 nan 8.270 nan 0.000 0.580 51 K N -0.778 119.696 120.400 0.123 0.000 3.209 51 K HA -0.202 4.118 4.320 0.001 0.000 0.289 51 K C 0.496 177.303 176.600 0.346 0.000 1.191 51 K CA 0.861 57.274 56.287 0.210 0.000 0.851 51 K CB -1.143 31.454 32.500 0.162 0.000 1.242 51 K HN 0.575 nan 8.250 nan 0.000 0.480 52 G N -0.008 108.939 108.800 0.245 0.000 2.938 52 G HA2 0.619 4.580 3.960 0.001 0.000 0.258 52 G HA3 0.619 4.580 3.960 0.001 0.000 0.258 52 G C -0.984 173.874 174.900 -0.070 0.000 1.356 52 G CA -0.070 45.156 45.100 0.210 0.000 1.052 52 G HN 0.043 nan 8.290 nan 0.000 0.550 53 Q N -2.202 117.408 119.800 -0.316 0.000 2.633 53 Q HA 0.622 4.962 4.340 0.001 0.000 0.289 53 Q C -2.434 173.089 176.000 -0.795 0.000 0.940 53 Q CA -0.723 54.586 55.803 -0.824 0.000 0.785 53 Q CB 1.931 29.561 28.738 -1.847 0.000 1.467 53 Q HN 0.467 nan 8.270 nan 0.000 0.401 54 F N 2.205 121.563 119.950 -0.986 0.000 2.585 54 F HA 0.725 5.252 4.527 0.001 0.000 0.319 54 F C -1.707 173.759 175.800 -0.556 0.000 1.165 54 F CA -0.388 57.207 58.000 -0.675 0.000 0.949 54 F CB 1.113 39.781 39.000 -0.553 0.000 1.218 54 F HN 0.460 nan 8.300 nan 0.000 0.453 55 W N 8.043 129.282 121.300 -0.102 0.000 2.627 55 W HA 0.668 5.328 4.660 0.001 0.000 0.339 55 W C -0.671 175.900 176.519 0.086 0.000 1.058 55 W CA -1.012 56.349 57.345 0.026 0.000 1.223 55 W CB 2.022 31.444 29.460 -0.064 0.000 1.389 55 W HN 0.442 nan 8.180 nan 0.000 0.541 56 I N 0.535 121.314 120.570 0.348 0.000 2.569 56 I HA 0.807 4.977 4.170 0.001 0.000 0.296 56 I C -0.364 175.819 176.117 0.109 0.000 1.028 56 I CA -1.071 60.359 61.300 0.216 0.000 1.082 56 I CB 1.779 39.890 38.000 0.185 0.000 1.264 56 I HN 0.277 nan 8.210 nan 0.000 0.429 57 A N 7.176 130.018 122.820 0.037 0.000 2.290 57 A HA 0.812 5.132 4.320 0.001 0.000 0.310 57 A C -0.651 176.885 177.584 -0.080 0.000 1.202 57 A CA -0.539 51.483 52.037 -0.025 0.000 0.837 57 A CB 0.694 19.652 19.000 -0.069 0.000 1.139 57 A HN 0.766 nan 8.150 nan 0.000 0.509 58 L N 1.934 123.116 121.223 -0.068 0.000 2.333 58 L HA 0.509 4.850 4.340 0.001 0.000 0.280 58 L C 0.121 176.968 176.870 -0.038 0.000 1.004 58 L CA -0.240 54.557 54.840 -0.071 0.000 0.820 58 L CB 1.946 43.969 42.059 -0.059 0.000 1.247 58 L HN 0.819 nan 8.230 nan 0.000 0.416 59 E N 4.061 124.239 120.200 -0.036 0.000 2.155 59 E HA 0.220 4.570 4.350 0.001 0.000 0.264 59 E C -0.710 175.937 176.600 0.078 0.000 0.886 59 E CA -0.513 55.908 56.400 0.036 0.000 0.752 59 E CB 0.684 30.420 29.700 0.060 0.000 1.133 59 E HN 0.614 nan 8.360 nan 0.000 0.414 60 N N 4.657 123.414 118.700 0.095 0.000 2.738 60 N HA -0.192 4.549 4.740 0.001 0.000 0.249 60 N C -0.717 174.870 175.510 0.129 0.000 1.047 60 N CA 1.295 54.408 53.050 0.105 0.000 0.707 60 N CB -0.797 37.753 38.487 0.104 0.000 0.937 60 N HN 0.779 nan 8.380 nan 0.000 0.545 61 E N -2.857 117.421 120.200 0.130 0.000 2.883 61 E HA -0.248 4.103 4.350 0.001 0.000 0.271 61 E C -0.403 176.340 176.600 0.238 0.000 1.049 61 E CA 1.192 57.715 56.400 0.206 0.000 0.817 61 E CB -1.056 28.803 29.700 0.266 0.000 1.407 61 E HN 0.646 nan 8.360 nan 0.000 0.434 62 K N 0.230 120.694 120.400 0.107 0.000 2.244 62 K HA 0.475 4.795 4.320 0.001 0.000 0.260 62 K C 0.098 176.683 176.600 -0.024 0.000 0.951 62 K CA -0.779 55.532 56.287 0.040 0.000 0.826 62 K CB 2.373 34.900 32.500 0.046 0.000 1.108 62 K HN -0.198 nan 8.250 nan 0.000 0.433 63 V N 3.606 123.489 119.914 -0.052 0.000 2.485 63 V HA -0.029 4.092 4.120 0.001 0.000 0.287 63 V C 1.032 177.127 176.094 0.003 0.000 1.022 63 V CA 0.177 62.440 62.300 -0.061 0.000 1.067 63 V CB 0.693 32.492 31.823 -0.041 0.000 0.967 63 V HN 0.755 nan 8.190 nan 0.000 0.479 64 V N 1.876 121.739 119.914 -0.085 0.000 3.398 64 V HA 0.750 4.870 4.120 0.001 0.000 0.298 64 V C 0.552 176.503 176.094 -0.240 0.000 1.496 64 V CA 0.574 62.806 62.300 -0.113 0.000 1.044 64 V CB 0.277 31.850 31.823 -0.417 0.000 0.880 64 V HN 0.898 nan 8.190 nan 0.000 0.443 65 G N 0.080 108.785 108.800 -0.158 0.000 2.673 65 G HA2 0.660 4.621 3.960 0.001 0.000 0.292 65 G HA3 0.660 4.621 3.960 0.001 0.000 0.292 65 G C -1.118 173.799 174.900 0.029 0.000 1.450 65 G CA 0.095 45.149 45.100 -0.077 0.000 0.837 65 G HN 1.033 nan 8.290 nan 0.000 0.505 66 S N -0.825 114.934 115.700 0.098 0.000 2.570 66 S HA 0.853 5.323 4.470 0.001 0.000 0.270 66 S C -1.187 173.437 174.600 0.040 0.000 1.149 66 S CA -0.769 57.489 58.200 0.096 0.000 0.837 66 S CB 2.019 65.330 63.200 0.186 0.000 1.124 66 S HN 1.413 nan 8.310 nan 0.000 0.465 67 I N 0.378 120.863 120.570 -0.142 0.000 2.908 67 I HA 0.761 4.932 4.170 0.001 0.000 0.300 67 I C -1.571 174.351 176.117 -0.326 0.000 1.385 67 I CA -0.676 60.510 61.300 -0.191 0.000 1.004 67 I CB 2.021 39.905 38.000 -0.193 0.000 1.309 67 I HN 1.241 nan 8.210 nan 0.000 0.449 68 A N 6.320 128.971 122.820 -0.282 0.000 2.539 68 A HA 0.796 5.116 4.320 0.001 0.000 0.296 68 A C -2.154 175.557 177.584 0.212 0.000 1.073 68 A CA -0.528 51.309 52.037 -0.334 0.000 0.700 68 A CB 1.936 20.396 19.000 -0.899 0.000 1.296 68 A HN 0.706 nan 8.150 nan 0.000 0.405 69 L N 1.868 123.222 121.223 0.218 0.000 2.333 69 L HA 0.782 5.122 4.340 0.001 0.000 0.280 69 L C -1.660 175.375 176.870 0.274 0.000 1.004 69 L CA -0.931 54.091 54.840 0.304 0.000 0.820 69 L CB 1.497 43.572 42.059 0.027 0.000 1.247 69 L HN 0.731 nan 8.230 nan 0.000 0.416 70 L N 5.501 126.865 121.223 0.234 0.000 2.305 70 L HA 0.513 4.853 4.340 0.001 0.000 0.284 70 L C -0.268 176.579 176.870 -0.039 0.000 1.013 70 L CA -0.213 54.719 54.840 0.153 0.000 0.819 70 L CB 1.369 43.512 42.059 0.140 0.000 1.227 70 L HN 0.682 nan 8.230 nan 0.000 0.417 71 R N 4.675 125.170 120.500 -0.009 0.000 2.347 71 R HA 0.231 4.571 4.340 0.001 0.000 0.304 71 R C 0.184 176.454 176.300 -0.049 0.000 1.072 71 R CA -0.376 55.701 56.100 -0.039 0.000 0.980 71 R CB 0.608 31.030 30.300 0.204 0.000 0.986 71 R HN 0.763 nan 8.270 nan 0.000 0.448 72 I N 2.518 123.040 120.570 -0.080 0.000 2.729 72 I HA 0.071 4.241 4.170 0.001 0.000 0.256 72 I C 0.393 176.528 176.117 0.030 0.000 1.115 72 I CA 0.928 62.208 61.300 -0.033 0.000 1.446 72 I CB -0.905 37.060 38.000 -0.058 0.000 1.176 72 I HN 0.735 nan 8.210 nan 0.000 0.446 73 D N -2.013 118.435 120.400 0.081 0.000 2.768 73 D HA 0.101 4.742 4.640 0.001 0.000 0.327 73 D C 0.133 176.573 176.300 0.234 0.000 1.302 73 D CA -0.487 53.585 54.000 0.119 0.000 0.897 73 D CB 0.388 41.234 40.800 0.077 0.000 1.420 73 D HN -0.311 nan 8.370 nan 0.000 0.494 74 D N -1.031 119.464 120.400 0.159 0.000 2.221 74 D HA -0.083 4.557 4.640 0.001 0.000 0.204 74 D C 1.715 178.135 176.300 0.200 0.000 0.982 74 D CA 2.475 56.548 54.000 0.121 0.000 0.857 74 D CB -0.122 40.692 40.800 0.023 0.000 0.934 74 D HN 0.542 nan 8.370 nan 0.000 0.475 75 K N -0.127 120.412 120.400 0.232 0.000 2.313 75 K HA 0.149 4.470 4.320 0.001 0.000 0.197 75 K C 1.170 177.938 176.600 0.280 0.000 1.061 75 K CA 0.508 56.934 56.287 0.231 0.000 0.980 75 K CB 0.031 32.602 32.500 0.117 0.000 0.888 75 K HN 0.087 nan 8.250 nan 0.000 0.502 76 T N 0.680 115.343 114.554 0.181 0.000 2.829 76 T HA 0.699 5.050 4.350 0.001 0.000 0.280 76 T C -0.843 173.683 174.700 -0.289 0.000 0.999 76 T CA -0.131 61.965 62.100 -0.008 0.000 0.983 76 T CB 1.512 70.387 68.868 0.012 0.000 0.968 76 T HN 0.544 nan 8.240 nan 0.000 0.446 77 A N 2.332 124.899 122.820 -0.421 0.000 2.454 77 A HA 0.854 5.174 4.320 0.001 0.000 0.302 77 A C -0.911 176.573 177.584 -0.167 0.000 1.079 77 A CA -0.690 51.044 52.037 -0.506 0.000 0.731 77 A CB 1.409 19.837 19.000 -0.952 0.000 1.299 77 A HN 0.649 nan 8.150 nan 0.000 0.413 78 V N 1.667 121.496 119.914 -0.142 0.000 2.483 78 V HA 0.429 4.549 4.120 0.001 0.000 0.295 78 V C -0.121 176.045 176.094 0.121 0.000 1.035 78 V CA -0.474 61.770 62.300 -0.095 0.000 0.896 78 V CB 1.453 33.010 31.823 -0.443 0.000 0.986 78 V HN 0.789 nan 8.190 nan 0.000 0.447 79 L N 5.732 127.012 121.223 0.095 0.000 2.260 79 L HA 0.528 4.868 4.340 0.001 0.000 0.289 79 L C -0.123 176.733 176.870 -0.023 0.000 1.057 79 L CA 0.099 54.912 54.840 -0.046 0.000 0.811 79 L CB 0.333 42.123 42.059 -0.449 0.000 1.184 79 L HN 0.682 nan 8.230 nan 0.000 0.429 80 K N 3.896 124.313 120.400 0.029 0.000 2.433 80 K HA 0.455 4.775 4.320 0.001 0.000 0.252 80 K C -0.646 175.912 176.600 -0.070 0.000 1.015 80 K CA -1.079 55.240 56.287 0.053 0.000 0.860 80 K CB 1.582 34.215 32.500 0.223 0.000 1.359 80 K HN 0.263 nan 8.250 nan 0.000 0.452 81 K N 0.886 121.243 120.400 -0.072 0.000 3.156 81 K HA -0.206 4.114 4.320 0.001 0.000 0.266 81 K C -0.740 175.624 176.600 -0.393 0.000 0.966 81 K CA 0.600 56.802 56.287 -0.142 0.000 0.719 81 K CB -1.427 31.120 32.500 0.078 0.000 1.333 81 K HN 0.505 nan 8.250 nan 0.000 0.468 82 F N 1.561 121.017 119.950 -0.824 0.000 2.368 82 F HA 0.486 5.013 4.527 0.000 0.000 0.362 82 F C -0.573 174.699 175.800 -0.881 0.000 1.137 82 F CA -1.540 56.083 58.000 -0.628 0.000 1.161 82 F CB 0.026 38.809 39.000 -0.361 0.000 1.265 82 F HN 0.029 nan 8.300 nan 0.000 0.530 83 F N 2.001 121.914 119.950 -0.061 0.000 2.588 83 F HA 0.629 5.156 4.527 0.000 0.000 0.310 83 F C -0.171 175.475 175.800 -0.256 0.000 1.082 83 F CA -0.861 56.993 58.000 -0.242 0.000 0.929 83 F CB 2.322 41.225 39.000 -0.162 0.000 1.254 83 F HN 0.351 nan 8.300 nan 0.000 0.455 84 T N -1.718 112.773 114.554 -0.105 0.000 2.956 84 T HA 0.545 4.895 4.350 0.001 0.000 0.312 84 T C -1.381 173.291 174.700 -0.047 0.000 1.151 84 T CA -0.824 61.207 62.100 -0.115 0.000 1.024 84 T CB 1.027 69.816 68.868 -0.131 0.000 1.140 84 T HN 0.282 nan 8.240 nan 0.000 0.473 85 Y N 2.731 123.090 120.300 0.099 0.000 2.497 85 Y HA 0.272 4.823 4.550 0.000 0.000 0.334 85 Y C -1.319 174.645 175.900 0.108 0.000 1.199 85 Y CA -1.398 56.765 58.100 0.105 0.000 1.425 85 Y CB 0.354 38.889 38.460 0.126 0.000 1.291 85 Y HN 0.496 nan 8.280 nan 0.000 0.562 86 P HA -0.259 nan 4.420 nan 0.000 0.216 86 P C 1.000 178.284 177.300 -0.028 0.000 1.154 86 P CA 2.515 65.657 63.100 0.070 0.000 0.865 86 P CB 0.143 31.887 31.700 0.074 0.000 0.789 87 K N -1.853 118.467 120.400 -0.134 0.000 2.442 87 K HA -0.120 4.200 4.320 0.001 0.000 0.198 87 K C 1.034 177.384 176.600 -0.417 0.000 1.042 87 K CA 1.319 57.418 56.287 -0.314 0.000 0.958 87 K CB -0.791 31.444 32.500 -0.441 0.000 0.766 87 K HN 0.193 nan 8.250 nan 0.000 0.474 88 Y N 1.518 121.770 120.300 -0.080 0.000 2.457 88 Y HA 0.221 4.772 4.550 0.000 0.000 0.263 88 Y C 0.370 176.198 175.900 -0.121 0.000 1.164 88 Y CA -0.544 57.482 58.100 -0.122 0.000 1.274 88 Y CB 0.283 38.693 38.460 -0.084 0.000 1.097 88 Y HN -0.131 nan 8.280 nan 0.000 0.523 89 R N 0.471 120.968 120.500 -0.005 0.000 2.441 89 R HA 0.412 4.752 4.340 0.001 0.000 0.284 89 R C 0.932 177.207 176.300 -0.043 0.000 1.070 89 R CA 0.339 56.405 56.100 -0.057 0.000 1.047 89 R CB 0.491 30.730 30.300 -0.101 0.000 1.016 89 R HN 0.375 nan 8.270 nan 0.000 0.477 90 G N 2.530 111.323 108.800 -0.012 0.000 2.641 90 G HA2 -0.308 3.652 3.960 0.001 0.000 0.254 90 G HA3 -0.308 3.652 3.960 0.001 0.000 0.254 90 G C -0.548 174.355 174.900 0.004 0.000 1.315 90 G CA -0.664 44.446 45.100 0.017 0.000 0.907 90 G HN 0.671 nan 8.290 nan 0.000 0.572 91 N N 1.978 120.686 118.700 0.014 0.000 2.454 91 N HA 0.249 4.990 4.740 0.001 0.000 0.254 91 N C -0.762 174.739 175.510 -0.016 0.000 1.228 91 N CA 0.028 53.088 53.050 0.017 0.000 0.900 91 N CB 1.207 39.712 38.487 0.031 0.000 1.089 91 N HN 0.449 nan 8.380 nan 0.000 0.449 92 P HA 0.085 nan 4.420 nan 0.000 0.245 92 P C 1.040 178.340 177.300 0.001 0.000 1.199 92 P CA 0.287 63.423 63.100 0.059 0.000 0.807 92 P CB 0.556 32.372 31.700 0.194 0.000 1.002 93 V N 0.946 120.731 119.914 -0.216 0.000 2.488 93 V HA -0.032 4.088 4.120 0.001 0.000 0.246 93 V C 1.082 177.149 176.094 -0.045 0.000 1.046 93 V CA 0.551 62.663 62.300 -0.314 0.000 1.053 93 V CB -1.225 30.348 31.823 -0.417 0.000 0.679 93 V HN 0.148 nan 8.190 nan 0.000 0.458 94 R N -0.818 119.679 120.500 -0.004 0.000 3.333 94 R HA -0.234 4.107 4.340 0.001 0.000 0.256 94 R C 1.036 177.384 176.300 0.081 0.000 1.010 94 R CA 0.603 56.739 56.100 0.060 0.000 0.680 94 R CB -2.111 28.243 30.300 0.090 0.000 1.102 94 R HN 0.400 nan 8.270 nan 0.000 0.440 95 L N 0.382 121.636 121.223 0.051 0.000 2.079 95 L HA -0.064 4.277 4.340 0.001 0.000 0.210 95 L C 2.385 179.317 176.870 0.103 0.000 1.081 95 L CA 2.560 57.433 54.840 0.055 0.000 0.752 95 L CB -0.589 41.486 42.059 0.027 0.000 0.896 95 L HN 0.437 nan 8.230 nan 0.000 0.433 96 G N -1.478 107.363 108.800 0.069 0.000 2.418 96 G HA2 -0.270 3.691 3.960 0.001 0.000 0.217 96 G HA3 -0.270 3.691 3.960 0.001 0.000 0.217 96 G C 1.742 176.954 174.900 0.520 0.000 1.158 96 G CA 0.846 46.045 45.100 0.165 0.000 0.771 96 G HN 0.333 nan 8.290 nan 0.000 0.545 97 R N 0.272 121.055 120.500 0.471 0.000 2.081 97 R HA 0.052 4.392 4.340 0.001 0.000 0.235 97 R C 2.687 179.144 176.300 0.261 0.000 1.131 97 R CA 1.603 57.940 56.100 0.396 0.000 0.960 97 R CB -0.804 29.639 30.300 0.238 0.000 0.856 97 R HN 0.544 nan 8.270 nan 0.000 0.436 98 K N 0.359 120.861 120.400 0.170 0.000 2.097 98 K HA 0.035 4.356 4.320 0.001 0.000 0.205 98 K C 2.269 178.881 176.600 0.020 0.000 1.050 98 K CA 1.366 57.704 56.287 0.084 0.000 0.938 98 K CB -0.269 32.272 32.500 0.068 0.000 0.718 98 K HN 0.183 nan 8.250 nan 0.000 0.442 99 L N -0.287 120.965 121.223 0.048 0.000 2.027 99 L HA -0.144 4.196 4.340 0.001 0.000 0.206 99 L C 2.306 179.066 176.870 -0.183 0.000 1.074 99 L CA 0.975 55.771 54.840 -0.073 0.000 0.745 99 L CB -0.355 41.724 42.059 0.033 0.000 0.898 99 L HN 0.097 nan 8.230 nan 0.000 0.433 100 F N 1.077 120.899 119.950 -0.214 0.000 2.161 100 F HA -0.237 4.290 4.527 0.000 0.000 0.300 100 F C 2.367 178.117 175.800 -0.083 0.000 1.089 100 F CA 1.685 59.552 58.000 -0.221 0.000 1.282 100 F CB -0.106 38.853 39.000 -0.069 0.000 1.010 100 F HN 0.079 nan 8.300 nan 0.000 0.485 101 E N -0.463 119.688 120.200 -0.083 0.000 2.072 101 E HA -0.250 4.101 4.350 0.001 0.000 0.191 101 E C 2.204 178.660 176.600 -0.240 0.000 0.985 101 E CA 1.102 57.420 56.400 -0.137 0.000 0.801 101 E CB -0.169 29.520 29.700 -0.018 0.000 0.750 101 E HN 0.182 nan 8.360 nan 0.000 0.452 102 R N 0.577 120.885 120.500 -0.321 0.000 2.075 102 R HA -0.078 4.262 4.340 0.001 0.000 0.232 102 R C 0.827 176.691 176.300 -0.727 0.000 1.126 102 R CA 0.627 56.428 56.100 -0.498 0.000 0.963 102 R CB -0.704 29.199 30.300 -0.662 0.000 0.858 102 R HN 0.048 nan 8.270 nan 0.000 0.435 106 F N 1.895 121.793 119.950 -0.086 0.000 2.163 106 F HA 0.225 4.752 4.527 0.000 0.000 0.297 106 F C 2.375 178.163 175.800 -0.020 0.000 1.094 106 F CA 2.058 60.069 58.000 0.018 0.000 1.290 106 F CB -0.130 39.010 39.000 0.234 0.000 1.017 106 F HN 0.108 nan 8.300 nan 0.000 0.483 107 A N 0.684 123.543 122.820 0.066 0.000 1.902 107 A HA -0.195 4.125 4.320 0.001 0.000 0.217 107 A C 2.312 179.920 177.584 0.040 0.000 1.181 107 A CA 1.829 53.939 52.037 0.121 0.000 0.623 107 A CB -0.706 18.277 19.000 -0.028 0.000 0.818 107 A HN 0.441 nan 8.150 nan 0.000 0.443 108 R N -0.714 119.764 120.500 -0.037 0.000 2.075 108 R HA -0.017 4.324 4.340 0.001 0.000 0.232 108 R C 2.484 178.698 176.300 -0.143 0.000 1.126 108 R CA 1.122 57.181 56.100 -0.068 0.000 0.963 108 R CB -0.466 29.803 30.300 -0.052 0.000 0.858 108 R HN 0.497 nan 8.270 nan 0.000 0.435 109 A N 0.600 123.314 122.820 -0.176 0.000 1.972 109 A HA -0.119 4.202 4.320 0.001 0.000 0.219 109 A C 1.978 179.357 177.584 -0.342 0.000 1.169 109 A CA 1.582 53.483 52.037 -0.226 0.000 0.635 109 A CB -0.238 18.632 19.000 -0.216 0.000 0.810 109 A HN 0.212 nan 8.150 nan 0.000 0.446 110 S N -0.544 114.862 115.700 -0.490 0.000 2.603 110 S HA 0.068 4.539 4.470 0.001 0.000 0.220 110 S C 0.280 174.446 174.600 -0.724 0.000 0.967 110 S CA 0.521 58.305 58.200 -0.694 0.000 0.920 110 S CB 0.049 62.671 63.200 -0.964 0.000 0.773 110 S HN 0.518 nan 8.310 nan 0.000 0.529 111 K N 0.164 120.297 120.400 -0.446 0.000 3.230 111 K HA -0.141 4.179 4.320 0.001 0.000 0.285 111 K C -0.716 175.727 176.600 -0.262 0.000 1.196 111 K CA 0.471 56.580 56.287 -0.296 0.000 0.838 111 K CB -2.658 29.694 32.500 -0.246 0.000 1.262 111 K HN 0.347 nan 8.250 nan 0.000 0.492 112 F N 1.035 120.946 119.950 -0.064 0.000 2.418 112 F HA 0.131 4.658 4.527 0.000 0.000 0.341 112 F C 2.237 178.024 175.800 -0.021 0.000 1.120 112 F CA 0.560 58.542 58.000 -0.031 0.000 1.232 112 F CB 0.717 39.708 39.000 -0.015 0.000 1.175 112 F HN 0.136 nan 8.300 nan 0.000 0.569 113 T N -1.404 113.269 114.554 0.198 0.000 3.010 113 T HA 0.263 4.613 4.350 0.001 0.000 0.257 113 T C 0.390 175.143 174.700 0.087 0.000 1.020 113 T CA -0.366 61.794 62.100 0.101 0.000 0.938 113 T CB 0.132 69.038 68.868 0.063 0.000 1.049 113 T HN 0.529 nan 8.240 nan 0.000 0.522 114 R N 0.696 121.263 120.500 0.111 0.000 2.548 114 R HA 0.587 4.927 4.340 0.001 0.000 0.280 114 R C -1.987 174.362 176.300 0.081 0.000 1.061 114 R CA -0.799 55.347 56.100 0.077 0.000 0.915 114 R CB 1.227 31.570 30.300 0.071 0.000 1.210 114 R HN 0.117 nan 8.270 nan 0.000 0.442 115 I N 5.872 126.504 120.570 0.105 0.000 2.436 115 I HA 0.337 4.507 4.170 0.001 0.000 0.289 115 I C 0.024 176.306 176.117 0.275 0.000 1.010 115 I CA -0.816 60.603 61.300 0.198 0.000 1.098 115 I CB 1.546 39.748 38.000 0.336 0.000 1.266 115 I HN 0.477 nan 8.210 nan 0.000 0.434 116 V N 5.680 125.734 119.914 0.233 0.000 2.919 116 V HA 0.947 5.068 4.120 0.001 0.000 0.316 116 V C -0.736 175.477 176.094 0.199 0.000 1.077 116 V CA -0.680 61.773 62.300 0.254 0.000 0.977 116 V CB 2.225 34.215 31.823 0.278 0.000 1.039 116 V HN 0.689 nan 8.190 nan 0.000 0.441 117 L N 0.262 121.566 121.223 0.134 0.000 2.775 117 L HA 0.909 5.249 4.340 0.001 0.000 0.263 117 L C -1.381 175.450 176.870 -0.065 0.000 1.017 117 L CA -0.551 54.303 54.840 0.024 0.000 0.891 117 L CB 1.925 43.817 42.059 -0.279 0.000 1.482 117 L HN 0.948 nan 8.230 nan 0.000 0.410 118 D N -0.584 119.808 120.400 -0.013 0.000 2.419 118 D HA 0.743 5.383 4.640 0.001 0.000 0.234 118 D C -1.087 175.213 176.300 -0.001 0.000 1.014 118 D CA -0.311 53.637 54.000 -0.087 0.000 0.919 118 D CB 2.401 43.139 40.800 -0.103 0.000 1.366 118 D HN 0.813 nan 8.370 nan 0.000 0.490 119 T N -0.401 114.192 114.554 0.066 0.000 2.956 119 T HA 0.491 4.841 4.350 0.001 0.000 0.312 119 T C -3.017 171.812 174.700 0.214 0.000 1.151 119 T CA -1.553 60.652 62.100 0.175 0.000 1.024 119 T CB 1.522 70.588 68.868 0.328 0.000 1.140 119 T HN 0.124 nan 8.240 nan 0.000 0.473 120 P HA 0.131 nan 4.420 nan 0.000 0.266 120 P C 0.715 178.165 177.300 0.250 0.000 1.195 120 P CA 0.067 63.257 63.100 0.150 0.000 0.768 120 P CB 0.510 32.263 31.700 0.088 0.000 0.838 121 E N 3.433 123.746 120.200 0.189 0.000 2.265 121 E HA -0.196 4.154 4.350 0.001 0.000 0.196 121 E C 1.276 178.028 176.600 0.253 0.000 0.996 121 E CA 1.199 57.739 56.400 0.234 0.000 0.832 121 E CB 0.083 29.844 29.700 0.100 0.000 0.756 121 E HN 0.520 nan 8.360 nan 0.000 0.491 122 K N 0.149 120.619 120.400 0.117 0.000 2.444 122 K HA 0.065 4.386 4.320 0.001 0.000 0.193 122 K C 0.587 177.153 176.600 -0.056 0.000 1.024 122 K CA 0.160 56.472 56.287 0.041 0.000 1.077 122 K CB 0.157 32.667 32.500 0.015 0.000 0.833 122 K HN -0.152 nan 8.250 nan 0.000 0.517 123 E N 1.957 122.059 120.200 -0.164 0.000 1.964 123 E HA -0.016 4.335 4.350 0.001 0.000 0.264 123 E C 0.439 176.618 176.600 -0.702 0.000 1.120 123 E CA -0.314 55.892 56.400 -0.322 0.000 1.061 123 E CB 0.917 30.491 29.700 -0.210 0.000 1.190 123 E HN 0.152 nan 8.360 nan 0.000 0.459 124 K N 1.865 122.042 120.400 -0.371 0.000 2.057 124 K HA -0.208 4.112 4.320 0.001 0.000 0.207 124 K C 2.346 178.865 176.600 -0.136 0.000 1.049 124 K CA 1.882 58.042 56.287 -0.212 0.000 0.931 124 K CB -0.391 32.075 32.500 -0.057 0.000 0.714 124 K HN 0.549 nan 8.250 nan 0.000 0.440 125 R N 0.701 121.121 120.500 -0.134 0.000 2.083 125 R HA -0.075 4.266 4.340 0.001 0.000 0.237 125 R C 2.675 178.925 176.300 -0.083 0.000 1.137 125 R CA 2.578 58.635 56.100 -0.072 0.000 0.951 125 R CB -1.772 28.467 30.300 -0.103 0.000 0.851 125 R HN 0.634 nan 8.270 nan 0.000 0.434 126 S N -0.077 115.499 115.700 -0.206 0.000 2.383 126 S HA -0.130 4.341 4.470 0.001 0.000 0.227 126 S C 1.879 176.427 174.600 -0.087 0.000 1.026 126 S CA 1.273 59.312 58.200 -0.269 0.000 0.981 126 S CB -0.393 62.675 63.200 -0.220 0.000 0.818 126 S HN 0.859 nan 8.310 nan 0.000 0.472 127 H N -0.833 118.282 119.070 0.076 0.000 2.387 127 H HA -0.049 4.507 4.556 0.001 0.000 0.299 127 H C 1.881 177.267 175.328 0.097 0.000 1.090 127 H CA 1.373 57.485 56.048 0.107 0.000 1.332 127 H CB -0.127 29.774 29.762 0.231 0.000 1.386 127 H HN 0.305 nan 8.280 nan 0.000 0.516 128 F N 0.506 120.497 119.950 0.068 0.000 2.234 128 F HA -0.104 4.423 4.527 0.000 0.000 0.296 128 F C 2.145 177.908 175.800 -0.062 0.000 1.089 128 F CA 0.531 58.540 58.000 0.014 0.000 1.343 128 F CB -0.455 38.553 39.000 0.014 0.000 1.040 128 F HN 0.034 nan 8.300 nan 0.000 0.498 129 F N -0.253 119.592 119.950 -0.174 0.000 2.069 129 F HA -0.297 4.230 4.527 0.000 0.000 0.298 129 F C 2.049 177.586 175.800 -0.437 0.000 1.113 129 F CA 1.913 59.696 58.000 -0.360 0.000 1.214 129 F CB -0.960 37.762 39.000 -0.463 0.000 0.978 129 F HN -0.025 nan 8.300 nan 0.000 0.474 130 Y N 0.920 121.049 120.300 -0.285 0.000 2.224 130 Y HA -0.180 4.371 4.550 0.001 0.000 0.289 130 Y C 2.451 178.124 175.900 -0.377 0.000 1.146 130 Y CA 1.762 59.560 58.100 -0.504 0.000 1.182 130 Y CB -1.111 36.904 38.460 -0.742 0.000 0.983 130 Y HN 0.219 nan 8.280 nan 0.000 0.524 131 E N -0.164 119.928 120.200 -0.180 0.000 2.106 131 E HA -0.194 4.156 4.350 0.001 0.000 0.192 131 E C 1.563 178.017 176.600 -0.242 0.000 0.984 131 E CA 1.242 57.570 56.400 -0.121 0.000 0.806 131 E CB -0.346 29.324 29.700 -0.049 0.000 0.750 131 E HN 0.595 nan 8.360 nan 0.000 0.458 132 N N 0.234 118.671 118.700 -0.437 0.000 2.512 132 N HA -0.091 4.649 4.740 0.001 0.000 0.183 132 N C 0.966 176.228 175.510 -0.413 0.000 1.073 132 N CA 0.368 53.144 53.050 -0.457 0.000 0.911 132 N CB 0.291 38.444 38.487 -0.556 0.000 0.964 132 N HN 0.036 nan 8.380 nan 0.000 0.447 133 Q N -0.549 118.970 119.800 -0.468 0.000 2.280 133 Q HA 0.234 4.574 4.340 0.001 0.000 0.201 133 Q C 0.939 176.859 176.000 -0.133 0.000 0.890 133 Q CA 0.072 55.619 55.803 -0.426 0.000 0.947 133 Q CB 0.688 28.791 28.738 -1.058 0.000 1.081 133 Q HN 0.353 nan 8.270 nan 0.000 0.502 134 G N 0.703 109.440 108.800 -0.105 0.000 2.141 134 G HA2 -0.260 3.700 3.960 0.001 0.000 0.242 134 G HA3 -0.260 3.700 3.960 0.001 0.000 0.242 134 G C -0.271 174.575 174.900 -0.090 0.000 0.982 134 G CA -0.377 44.673 45.100 -0.083 0.000 0.662 134 G HN 0.260 nan 8.290 nan 0.000 0.527 135 F N 1.170 121.087 119.950 -0.055 0.000 2.399 135 F HA 0.628 5.155 4.527 0.000 0.000 0.342 135 F C 0.744 176.623 175.800 0.131 0.000 1.106 135 F CA 0.518 58.538 58.000 0.033 0.000 1.196 135 F CB 1.197 40.182 39.000 -0.025 0.000 1.163 135 F HN 0.322 nan 8.300 nan 0.000 0.547 136 K N 2.927 123.529 120.400 0.337 0.000 2.207 136 K HA 0.468 4.789 4.320 0.001 0.000 0.255 136 K C -0.507 176.236 176.600 0.238 0.000 0.941 136 K CA -1.004 55.441 56.287 0.262 0.000 0.825 136 K CB 1.333 33.898 32.500 0.107 0.000 1.119 136 K HN 0.758 nan 8.250 nan 0.000 0.430 137 Q N 0.694 120.502 119.800 0.013 0.000 2.417 137 Q HA 0.659 4.999 4.340 0.001 0.000 0.241 137 Q C -0.685 175.180 176.000 -0.226 0.000 1.008 137 Q CA -0.133 55.402 55.803 -0.447 0.000 0.901 137 Q CB 0.577 28.974 28.738 -0.568 0.000 1.259 137 Q HN 0.702 nan 8.270 nan 0.000 0.489 138 I N 0.444 120.853 120.570 -0.269 0.000 3.004 138 I HA 0.284 4.454 4.170 0.001 0.000 0.305 138 I C -1.041 174.976 176.117 -0.166 0.000 1.312 138 I CA -0.623 60.587 61.300 -0.150 0.000 0.992 138 I CB 2.674 40.628 38.000 -0.076 0.000 1.282 138 I HN 0.653 nan 8.210 nan 0.000 0.449 139 T N 4.074 118.567 114.554 -0.101 0.000 2.910 139 T HA 0.246 4.596 4.350 0.001 0.000 0.293 139 T C 0.891 175.554 174.700 -0.061 0.000 1.015 139 T CA -0.367 61.682 62.100 -0.085 0.000 1.094 139 T CB 1.546 70.384 68.868 -0.049 0.000 0.968 139 T HN 0.624 nan 8.240 nan 0.000 0.521 140 R N 1.321 121.786 120.500 -0.058 0.000 2.073 140 R HA -0.095 4.246 4.340 0.001 0.000 0.229 140 R C 1.836 178.162 176.300 0.044 0.000 1.120 140 R CA 1.675 57.771 56.100 -0.006 0.000 0.967 140 R CB -0.360 29.937 30.300 -0.006 0.000 0.862 140 R HN 0.641 nan 8.270 nan 0.000 0.436 141 D N -0.182 120.231 120.400 0.022 0.000 2.312 141 D HA -0.050 4.590 4.640 0.001 0.000 0.211 141 D C 1.020 177.337 176.300 0.027 0.000 0.964 141 D CA 1.078 55.094 54.000 0.027 0.000 0.877 141 D CB 0.140 40.948 40.800 0.014 0.000 0.924 141 D HN 0.550 nan 8.370 nan 0.000 0.515 142 E N -0.926 119.285 120.200 0.019 0.000 2.476 142 E HA 0.148 4.498 4.350 0.001 0.000 0.199 142 E C 0.165 176.785 176.600 0.034 0.000 1.021 142 E CA -0.261 56.151 56.400 0.019 0.000 0.907 142 E CB 0.524 30.226 29.700 0.003 0.000 0.974 142 E HN 0.225 nan 8.360 nan 0.000 0.489 143 L N 1.998 123.254 121.223 0.055 0.000 2.264 143 L HA 0.253 4.594 4.340 0.001 0.000 0.289 143 L C -0.815 176.117 176.870 0.104 0.000 1.044 143 L CA -0.357 54.535 54.840 0.086 0.000 0.807 143 L CB 1.136 43.269 42.059 0.124 0.000 1.192 143 L HN -0.242 nan 8.230 nan 0.000 0.425 144 D N 4.622 125.073 120.400 0.085 0.000 2.373 144 D HA 0.409 5.050 4.640 0.001 0.000 0.227 144 D C -1.360 174.992 176.300 0.088 0.000 1.091 144 D CA 0.103 54.150 54.000 0.077 0.000 0.840 144 D CB 1.260 42.093 40.800 0.054 0.000 1.060 144 D HN 0.398 nan 8.370 nan 0.000 0.502 145 V N 3.380 123.353 119.914 0.099 0.000 2.932 145 V HA 0.241 4.361 4.120 0.001 0.000 0.307 145 V C -1.043 175.095 176.094 0.073 0.000 1.147 145 V CA -0.879 61.477 62.300 0.094 0.000 0.951 145 V CB 2.360 34.266 31.823 0.138 0.000 1.031 145 V HN 0.404 nan 8.190 nan 0.000 0.426 146 D N 4.256 124.694 120.400 0.062 0.000 2.801 146 D HA 0.257 4.898 4.640 0.001 0.000 0.232 146 D C -1.155 175.198 176.300 0.089 0.000 1.128 146 D CA 0.591 54.621 54.000 0.050 0.000 1.003 146 D CB -0.491 40.332 40.800 0.038 0.000 1.110 146 D HN 0.516 nan 8.370 nan 0.000 0.477 147 Y N 1.096 121.312 120.300 -0.139 0.000 2.521 147 Y HA 0.331 4.882 4.550 0.001 0.000 0.328 147 Y C -1.852 173.846 175.900 -0.336 0.000 1.151 147 Y CA -1.219 56.732 58.100 -0.247 0.000 1.054 147 Y CB 0.992 39.248 38.460 -0.341 0.000 1.338 147 Y HN -0.105 nan 8.280 nan 0.000 0.453 148 I N 6.545 126.591 120.570 -0.874 0.000 2.362 148 I HA 0.279 4.450 4.170 0.001 0.000 0.289 148 I C -0.758 174.869 176.117 -0.817 0.000 0.994 148 I CA -0.680 60.259 61.300 -0.601 0.000 1.158 148 I CB 0.724 38.538 38.000 -0.310 0.000 1.315 148 I HN 0.468 nan 8.210 nan 0.000 0.451 149 F N 6.689 126.524 119.950 -0.191 0.000 2.418 149 F HA 0.362 4.890 4.527 0.001 0.000 0.341 149 F C -1.399 174.373 175.800 -0.046 0.000 1.120 149 F CA -1.741 56.233 58.000 -0.043 0.000 1.232 149 F CB -0.243 38.809 39.000 0.086 0.000 1.175 149 F HN 0.307 nan 8.300 nan 0.000 0.569 150 P HA -0.071 nan 4.420 nan 0.000 0.268 150 P C -0.574 176.786 177.300 0.099 0.000 1.208 150 P CA -0.170 62.990 63.100 0.100 0.000 0.777 150 P CB 0.601 32.368 31.700 0.113 0.000 0.875 151 D N 2.504 122.941 120.400 0.062 0.000 2.551 151 D HA 0.116 4.756 4.640 0.001 0.000 0.223 151 D C 0.023 176.352 176.300 0.048 0.000 1.144 151 D CA 0.114 54.145 54.000 0.051 0.000 1.025 151 D CB -0.361 40.459 40.800 0.033 0.000 1.085 151 D HN 0.237 nan 8.370 nan 0.000 0.506 152 R N 0.660 121.193 120.500 0.056 0.000 2.869 152 R HA 0.295 4.635 4.340 0.001 0.000 0.263 152 R C -0.811 175.513 176.300 0.040 0.000 1.066 152 R CA -0.960 55.170 56.100 0.049 0.000 0.960 152 R CB 0.838 31.175 30.300 0.061 0.000 1.221 152 R HN -0.027 nan 8.270 nan 0.000 0.474 153 D N 1.397 121.818 120.400 0.036 0.000 2.470 153 D HA 0.119 4.759 4.640 0.001 0.000 0.226 153 D C -1.058 175.266 176.300 0.040 0.000 1.196 153 D CA 0.231 54.249 54.000 0.030 0.000 0.979 153 D CB 0.188 41.005 40.800 0.029 0.000 1.059 153 D HN 0.505 nan 8.370 nan 0.000 0.515 154 S N 2.428 118.142 115.700 0.024 0.000 2.595 154 S HA 0.669 5.139 4.470 0.001 0.000 0.281 154 S C -0.240 174.331 174.600 -0.049 0.000 1.117 154 S CA -1.185 57.030 58.200 0.024 0.000 0.873 154 S CB 1.856 65.077 63.200 0.036 0.000 1.108 154 S HN 0.298 nan 8.310 nan 0.000 0.477 155 R N 0.318 120.781 120.500 -0.062 0.000 2.540 155 R HA 0.599 4.940 4.340 0.001 0.000 0.287 155 R C -1.184 174.946 176.300 -0.284 0.000 0.980 155 R CA -0.785 55.186 56.100 -0.214 0.000 0.966 155 R CB 0.974 31.085 30.300 -0.314 0.000 1.106 155 R HN 0.511 nan 8.270 nan 0.000 0.480 156 I N 2.521 122.840 120.570 -0.420 0.000 2.359 156 I HA 0.260 4.430 4.170 0.001 0.000 0.294 156 I C -0.699 175.154 176.117 -0.440 0.000 0.987 156 I CA -0.379 60.644 61.300 -0.462 0.000 1.225 156 I CB 0.771 38.419 38.000 -0.587 0.000 1.366 156 I HN 0.394 nan 8.210 nan 0.000 0.466 157 Y N 4.385 124.568 120.300 -0.194 0.000 2.524 157 Y HA 0.785 5.335 4.550 0.001 0.000 0.344 157 Y C -0.264 175.720 175.900 0.139 0.000 1.012 157 Y CA -0.824 57.247 58.100 -0.049 0.000 1.068 157 Y CB 2.090 40.448 38.460 -0.169 0.000 1.249 157 Y HN 0.190 nan 8.280 nan 0.000 0.468 158 V N 2.491 122.656 119.914 0.417 0.000 2.925 158 V HA 0.500 4.620 4.120 0.001 0.000 0.311 158 V C -1.063 175.086 176.094 0.093 0.000 1.104 158 V CA -1.401 61.073 62.300 0.290 0.000 0.954 158 V CB 2.219 34.119 31.823 0.129 0.000 1.022 158 V HN 0.636 nan 8.190 nan 0.000 0.427 159 K N 3.972 124.262 120.400 -0.182 0.000 2.578 159 K HA 0.614 4.935 4.320 0.001 0.000 0.250 159 K C -1.638 174.853 176.600 -0.182 0.000 0.955 159 K CA -0.604 55.410 56.287 -0.456 0.000 0.825 159 K CB 1.462 33.222 32.500 -1.233 0.000 1.151 159 K HN 0.646 nan 8.250 nan 0.000 0.432 160 L N 6.016 127.175 121.223 -0.106 0.000 2.305 160 L HA 0.370 4.710 4.340 0.001 0.000 0.281 160 L C 0.234 177.080 176.870 -0.040 0.000 1.085 160 L CA -0.751 54.065 54.840 -0.040 0.000 0.813 160 L CB 0.710 42.758 42.059 -0.018 0.000 1.157 160 L HN 0.521 nan 8.230 nan 0.000 0.436 161 L N 0.000 121.218 121.223 -0.009 0.000 2.949 161 L HA 0.000 4.340 4.340 0.001 0.000 0.249 161 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 161 L CB 0.000 42.072 42.059 0.022 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502