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 3hx5_1_H DATA FIRST_RESID 2 DATA SEQUENCE SSQIRQNYST DVEAAVNSLV NLYLQASYTY LSLGFYFDRD DVALEGVSHF DATA SEQUENCE FRELAEEKRE GYERLLKMQN QRGGRALFQD IKKPAEDEWG KTPDAMKAAM DATA SEQUENCE ALEKKLNQAL LDLHALGSAR TDPHLCDFLE THFLDEEVKL IKKMGDHLTN DATA SEQUENCE LHRL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 S N 1.270 116.969 115.700 -0.001 0.000 2.457 3 S HA 0.230 4.700 4.470 0.000 0.000 0.289 3 S C 1.214 175.805 174.600 -0.013 0.000 1.163 3 S CA -0.474 57.721 58.200 -0.009 0.000 1.078 3 S CB 0.663 63.857 63.200 -0.009 0.000 0.987 3 S HN 0.731 nan 8.310 nan 0.000 0.482 4 Q N 4.299 124.088 119.800 -0.018 0.000 2.508 4 Q HA -0.046 4.294 4.340 0.000 0.000 0.214 4 Q C 1.267 177.250 176.000 -0.027 0.000 0.979 4 Q CA 1.478 57.270 55.803 -0.020 0.000 0.911 4 Q CB -0.618 28.108 28.738 -0.019 0.000 0.969 4 Q HN 0.940 nan 8.270 nan 0.000 0.504 5 I N -3.434 117.114 120.570 -0.037 0.000 4.323 5 I HA 0.269 4.439 4.170 0.000 0.000 0.328 5 I C 0.861 176.942 176.117 -0.060 0.000 1.310 5 I CA -0.811 60.457 61.300 -0.053 0.000 1.186 5 I CB 0.236 38.195 38.000 -0.069 0.000 1.130 5 I HN -0.111 nan 8.210 nan 0.000 0.411 6 R N 3.097 123.571 120.500 -0.044 0.000 2.537 6 R HA 0.076 4.416 4.340 0.000 0.000 0.281 6 R C -0.384 175.910 176.300 -0.010 0.000 0.988 6 R CA 0.731 56.815 56.100 -0.026 0.000 1.077 6 R CB 0.281 30.593 30.300 0.020 0.000 0.932 6 R HN 0.581 nan 8.270 nan 0.000 0.409 7 Q N 3.828 123.628 119.800 -0.001 0.000 2.364 7 Q HA 0.045 4.386 4.340 0.000 0.000 0.251 7 Q C -1.175 174.846 176.000 0.036 0.000 0.927 7 Q CA -0.539 55.268 55.803 0.007 0.000 0.924 7 Q CB 0.912 29.636 28.738 -0.023 0.000 1.419 7 Q HN 0.820 nan 8.270 nan 0.000 0.427 8 N N 2.464 121.196 118.700 0.054 0.000 2.776 8 N HA -0.240 4.500 4.740 0.000 0.000 0.249 8 N C -2.145 173.452 175.510 0.145 0.000 1.111 8 N CA 0.967 54.058 53.050 0.069 0.000 0.711 8 N CB -1.068 37.448 38.487 0.049 0.000 1.065 8 N HN 0.605 nan 8.380 nan 0.000 0.556 9 Y N 1.101 121.385 120.300 -0.027 0.000 2.712 9 Y HA 0.431 4.981 4.550 0.000 0.000 0.328 9 Y C 0.084 175.967 175.900 -0.028 0.000 0.995 9 Y CA -0.847 57.236 58.100 -0.029 0.000 1.283 9 Y CB 0.140 38.577 38.460 -0.039 0.000 1.092 9 Y HN 0.212 nan 8.280 nan 0.000 0.519 10 S N 1.170 116.758 115.700 -0.187 0.000 2.549 10 S HA -0.011 4.459 4.470 0.000 0.000 0.286 10 S C 1.391 175.811 174.600 -0.300 0.000 1.314 10 S CA 0.106 58.191 58.200 -0.191 0.000 1.062 10 S CB 0.982 64.095 63.200 -0.145 0.000 0.865 10 S HN 0.782 nan 8.310 nan 0.000 0.498 11 T N -0.598 113.847 114.554 -0.183 0.000 2.946 11 T HA -0.149 4.201 4.350 0.000 0.000 0.271 11 T C 0.702 175.298 174.700 -0.174 0.000 1.104 11 T CA 1.520 63.519 62.100 -0.169 0.000 1.114 11 T CB -0.623 68.190 68.868 -0.092 0.000 0.867 11 T HN 0.639 nan 8.240 nan 0.000 0.513 12 D N 0.907 121.209 120.400 -0.164 0.000 2.123 12 D HA 0.014 4.654 4.640 0.000 0.000 0.200 12 D C 2.210 178.410 176.300 -0.167 0.000 0.976 12 D CA 0.639 54.560 54.000 -0.131 0.000 0.831 12 D CB -0.303 40.439 40.800 -0.098 0.000 0.974 12 D HN 0.291 nan 8.370 nan 0.000 0.469 13 V N 0.677 120.436 119.914 -0.258 0.000 2.379 13 V HA -0.179 3.941 4.120 0.000 0.000 0.245 13 V C 2.333 178.219 176.094 -0.347 0.000 1.044 13 V CA 1.538 63.662 62.300 -0.293 0.000 1.036 13 V CB -0.392 31.215 31.823 -0.360 0.000 0.664 13 V HN 0.236 nan 8.190 nan 0.000 0.453 14 E N 0.690 120.556 120.200 -0.557 0.000 2.070 14 E HA -0.290 4.060 4.350 0.000 0.000 0.197 14 E C 2.157 178.682 176.600 -0.125 0.000 1.004 14 E CA 1.826 58.027 56.400 -0.331 0.000 0.805 14 E CB -0.246 29.305 29.700 -0.249 0.000 0.744 14 E HN 0.548 nan 8.360 nan 0.000 0.451 15 A N 0.809 123.552 122.820 -0.127 0.000 2.015 15 A HA 0.006 4.327 4.320 0.000 0.000 0.219 15 A C 2.312 179.863 177.584 -0.056 0.000 1.163 15 A CA 1.553 53.543 52.037 -0.078 0.000 0.646 15 A CB -0.528 18.428 19.000 -0.072 0.000 0.806 15 A HN 0.433 nan 8.150 nan 0.000 0.448 16 A N -0.564 122.217 122.820 -0.065 0.000 1.929 16 A HA 0.069 4.389 4.320 0.000 0.000 0.216 16 A C 2.184 179.763 177.584 -0.008 0.000 1.176 16 A CA 1.577 53.594 52.037 -0.034 0.000 0.628 16 A CB -0.735 18.240 19.000 -0.041 0.000 0.816 16 A HN 0.325 nan 8.150 nan 0.000 0.444 17 V N 1.141 121.049 119.914 -0.011 0.000 2.307 17 V HA -0.252 3.868 4.120 0.000 0.000 0.245 17 V C 2.168 178.277 176.094 0.025 0.000 1.045 17 V CA 2.014 64.327 62.300 0.020 0.000 1.024 17 V CB -0.897 30.955 31.823 0.050 0.000 0.651 17 V HN 0.579 nan 8.190 nan 0.000 0.449 18 N N -0.101 118.596 118.700 -0.005 0.000 2.364 18 N HA -0.153 4.587 4.740 0.000 0.000 0.183 18 N C 2.088 177.604 175.510 0.010 0.000 1.022 18 N CA 1.629 54.663 53.050 -0.028 0.000 0.883 18 N CB -0.040 38.397 38.487 -0.082 0.000 0.965 18 N HN 0.511 nan 8.380 nan 0.000 0.438 19 S N 0.791 116.503 115.700 0.020 0.000 2.371 19 S HA -0.006 4.464 4.470 0.000 0.000 0.221 19 S C 1.837 176.484 174.600 0.079 0.000 1.036 19 S CA 0.137 58.359 58.200 0.038 0.000 0.965 19 S CB -0.144 63.069 63.200 0.022 0.000 0.845 19 S HN 0.128 nan 8.310 nan 0.000 0.475 20 L N 1.978 123.257 121.223 0.094 0.000 2.191 20 L HA 0.075 4.415 4.340 0.000 0.000 0.212 20 L C 2.211 179.234 176.870 0.256 0.000 1.103 20 L CA 1.295 56.238 54.840 0.171 0.000 0.769 20 L CB -0.718 41.420 42.059 0.131 0.000 0.908 20 L HN 0.228 nan 8.230 nan 0.000 0.438 21 V N -0.103 119.915 119.914 0.174 0.000 2.244 21 V HA -0.287 3.833 4.120 0.000 0.000 0.244 21 V C 2.436 178.633 176.094 0.171 0.000 1.042 21 V CA 2.000 64.419 62.300 0.198 0.000 1.006 21 V CB -0.808 31.121 31.823 0.176 0.000 0.641 21 V HN 0.591 nan 8.190 nan 0.000 0.446 22 N N 0.014 118.792 118.700 0.130 0.000 2.348 22 N HA -0.174 4.566 4.740 0.000 0.000 0.185 22 N C 1.725 177.287 175.510 0.087 0.000 1.019 22 N CA 1.292 54.397 53.050 0.091 0.000 0.880 22 N CB -0.081 38.456 38.487 0.083 0.000 0.965 22 N HN 0.377 nan 8.380 nan 0.000 0.437 23 L N -0.046 121.253 121.223 0.128 0.000 2.131 23 L HA -0.013 4.327 4.340 0.000 0.000 0.206 23 L C 1.697 178.631 176.870 0.106 0.000 1.087 23 L CA 1.321 56.220 54.840 0.098 0.000 0.767 23 L CB -0.744 41.373 42.059 0.096 0.000 0.917 23 L HN 0.086 nan 8.230 nan 0.000 0.441 24 Y N -0.964 119.394 120.300 0.096 0.000 2.263 24 Y HA -0.136 4.414 4.550 0.000 0.000 0.292 24 Y C 2.312 178.279 175.900 0.112 0.000 1.130 24 Y CA 1.372 59.572 58.100 0.167 0.000 1.179 24 Y CB -0.220 38.416 38.460 0.294 0.000 0.998 24 Y HN 0.086 nan 8.280 nan 0.000 0.532 25 L N -0.488 120.769 121.223 0.058 0.000 2.131 25 L HA -0.262 4.078 4.340 0.000 0.000 0.210 25 L C 2.463 179.344 176.870 0.018 0.000 1.092 25 L CA 1.407 56.136 54.840 -0.185 0.000 0.759 25 L CB -0.429 41.437 42.059 -0.321 0.000 0.903 25 L HN 0.201 nan 8.230 nan 0.000 0.435 26 Q N 0.056 119.890 119.800 0.056 0.000 2.020 26 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 26 Q C 2.271 178.308 176.000 0.062 0.000 0.982 26 Q CA 2.141 57.990 55.803 0.077 0.000 0.838 26 Q CB -0.281 28.480 28.738 0.038 0.000 0.899 26 Q HN 0.427 nan 8.270 nan 0.000 0.423 27 A N -0.243 122.587 122.820 0.016 0.000 1.883 27 A HA -0.219 4.101 4.320 0.000 0.000 0.217 27 A C 2.297 179.930 177.584 0.082 0.000 1.186 27 A CA 2.063 54.063 52.037 -0.062 0.000 0.624 27 A CB -1.383 17.577 19.000 -0.066 0.000 0.822 27 A HN 0.514 nan 8.150 nan 0.000 0.444 28 S N -1.662 114.182 115.700 0.241 0.000 2.368 28 S HA -0.261 4.209 4.470 0.000 0.000 0.226 28 S C 1.985 176.753 174.600 0.280 0.000 1.044 28 S CA 1.964 60.352 58.200 0.312 0.000 1.062 28 S CB -0.633 62.774 63.200 0.345 0.000 0.931 28 S HN 0.595 nan 8.310 nan 0.000 0.440 29 Y N 2.341 122.680 120.300 0.065 0.000 2.165 29 Y HA -0.084 4.466 4.550 0.000 0.000 0.286 29 Y C 2.753 178.657 175.900 0.006 0.000 1.155 29 Y CA 1.852 59.975 58.100 0.038 0.000 1.164 29 Y CB -1.342 37.128 38.460 0.016 0.000 0.978 29 Y HN 0.346 nan 8.280 nan 0.000 0.513 30 T N -0.238 114.332 114.554 0.027 0.000 2.674 30 T HA -0.221 4.129 4.350 0.000 0.000 0.265 30 T C 1.655 176.147 174.700 -0.346 0.000 1.039 30 T CA 1.833 63.792 62.100 -0.234 0.000 1.150 30 T CB -0.683 67.964 68.868 -0.369 0.000 0.864 30 T HN 0.287 nan 8.240 nan 0.000 0.427 31 Y N 0.955 121.122 120.300 -0.222 0.000 2.256 31 Y HA -0.038 4.512 4.550 0.000 0.000 0.288 31 Y C 2.140 177.985 175.900 -0.090 0.000 1.155 31 Y CA 0.190 58.123 58.100 -0.279 0.000 1.203 31 Y CB -0.793 37.560 38.460 -0.177 0.000 0.980 31 Y HN 0.118 nan 8.280 nan 0.000 0.530 32 L N -0.969 120.388 121.223 0.223 0.000 1.994 32 L HA -0.182 4.158 4.340 0.000 0.000 0.208 32 L C 2.616 179.687 176.870 0.334 0.000 1.071 32 L CA 2.156 57.186 54.840 0.318 0.000 0.745 32 L CB -1.244 41.019 42.059 0.340 0.000 0.892 32 L HN 0.148 nan 8.230 nan 0.000 0.431 33 S N -0.926 114.884 115.700 0.183 0.000 2.370 33 S HA -0.189 4.281 4.470 0.000 0.000 0.226 33 S C 2.073 176.769 174.600 0.161 0.000 1.033 33 S CA 1.735 60.055 58.200 0.200 0.000 1.011 33 S CB -0.461 62.840 63.200 0.168 0.000 0.852 33 S HN 0.471 nan 8.310 nan 0.000 0.457 34 L N 0.721 121.795 121.223 -0.247 0.000 2.017 34 L HA -0.038 4.303 4.340 0.000 0.000 0.208 34 L C 2.792 179.951 176.870 0.481 0.000 1.073 34 L CA 1.325 56.005 54.840 -0.266 0.000 0.745 34 L CB -1.035 40.517 42.059 -0.844 0.000 0.894 34 L HN 0.484 nan 8.230 nan 0.000 0.432 35 G N -0.482 108.557 108.800 0.399 0.000 2.453 35 G HA2 -0.277 3.683 3.960 0.000 0.000 0.215 35 G HA3 -0.277 3.683 3.960 0.000 0.000 0.215 35 G C 1.289 176.359 174.900 0.282 0.000 1.201 35 G CA 0.529 45.842 45.100 0.355 0.000 0.784 35 G HN 0.233 nan 8.290 nan 0.000 0.545 36 F N -0.452 119.668 119.950 0.283 0.000 2.546 36 F HA 0.100 4.627 4.527 0.000 0.000 0.298 36 F C 2.093 178.070 175.800 0.295 0.000 1.120 36 F CA 0.361 58.510 58.000 0.248 0.000 1.456 36 F CB -0.190 38.931 39.000 0.200 0.000 1.088 36 F HN 0.264 nan 8.300 nan 0.000 0.572 37 Y N -0.623 119.930 120.300 0.423 0.000 2.206 37 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 37 Y C 1.725 177.755 175.900 0.218 0.000 1.123 37 Y CA 1.365 59.672 58.100 0.346 0.000 1.142 37 Y CB -0.811 37.925 38.460 0.460 0.000 1.006 37 Y HN 0.010 nan 8.280 nan 0.000 0.518 38 F N 0.185 120.171 119.950 0.060 0.000 2.771 38 F HA -0.021 4.506 4.527 0.000 0.000 0.299 38 F C 1.660 177.401 175.800 -0.099 0.000 1.177 38 F CA 1.095 59.043 58.000 -0.087 0.000 1.450 38 F CB -0.124 38.884 39.000 0.013 0.000 1.114 38 F HN 0.150 nan 8.300 nan 0.000 0.587 39 D N -0.172 120.277 120.400 0.083 0.000 2.349 39 D HA 0.012 4.652 4.640 0.000 0.000 0.215 39 D C 0.773 177.074 176.300 0.002 0.000 1.016 39 D CA 0.074 54.083 54.000 0.015 0.000 0.870 39 D CB 0.265 41.035 40.800 -0.050 0.000 0.917 39 D HN 0.034 nan 8.370 nan 0.000 0.524 40 R N 0.331 120.805 120.500 -0.045 0.000 2.679 40 R HA 0.085 4.425 4.340 0.000 0.000 0.268 40 R C 1.016 177.274 176.300 -0.071 0.000 1.044 40 R CA 0.565 56.630 56.100 -0.057 0.000 1.105 40 R CB 0.475 30.693 30.300 -0.137 0.000 0.989 40 R HN 0.292 nan 8.270 nan 0.000 0.447 41 D N 0.413 120.791 120.400 -0.036 0.000 2.263 41 D HA -0.194 4.446 4.640 0.000 0.000 0.208 41 D C 0.461 176.730 176.300 -0.052 0.000 0.971 41 D CA 1.317 55.297 54.000 -0.033 0.000 0.867 41 D CB 0.016 40.808 40.800 -0.013 0.000 0.929 41 D HN 0.637 nan 8.370 nan 0.000 0.492 42 D N -0.281 120.074 120.400 -0.074 0.000 2.339 42 D HA -0.014 4.626 4.640 0.000 0.000 0.217 42 D C 1.391 177.611 176.300 -0.132 0.000 1.050 42 D CA -0.024 53.927 54.000 -0.081 0.000 0.856 42 D CB 0.412 41.175 40.800 -0.062 0.000 0.922 42 D HN 0.366 nan 8.370 nan 0.000 0.518 43 V N -0.326 119.473 119.914 -0.193 0.000 3.250 43 V HA 0.349 4.469 4.120 0.000 0.000 0.240 43 V C 1.125 177.128 176.094 -0.151 0.000 1.275 43 V CA -0.037 62.099 62.300 -0.272 0.000 1.206 43 V CB -0.453 30.995 31.823 -0.625 0.000 0.976 43 V HN 0.275 nan 8.190 nan 0.000 0.467 44 A N 1.539 124.296 122.820 -0.105 0.000 1.896 44 A HA -0.211 4.109 4.320 0.000 0.000 0.250 44 A C 0.006 177.595 177.584 0.008 0.000 1.254 44 A CA 1.091 53.107 52.037 -0.035 0.000 0.757 44 A CB -1.516 17.466 19.000 -0.031 0.000 1.154 44 A HN 0.526 nan 8.150 nan 0.000 0.306 45 L N 1.046 122.312 121.223 0.071 0.000 2.470 45 L HA 0.219 4.559 4.340 0.000 0.000 0.253 45 L C 1.351 178.262 176.870 0.069 0.000 1.163 45 L CA -0.067 54.836 54.840 0.104 0.000 0.932 45 L CB 0.996 43.203 42.059 0.246 0.000 1.213 45 L HN 0.857 nan 8.230 nan 0.000 0.485 46 E N 1.725 121.934 120.200 0.016 0.000 2.160 46 E HA -0.195 4.155 4.350 0.000 0.000 0.195 46 E C 1.808 178.394 176.600 -0.022 0.000 0.991 46 E CA 1.643 58.037 56.400 -0.009 0.000 0.810 46 E CB 0.294 29.975 29.700 -0.031 0.000 0.742 46 E HN 0.820 nan 8.360 nan 0.000 0.466 47 G N 0.480 109.253 108.800 -0.044 0.000 2.446 47 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 47 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 47 G C 1.633 176.459 174.900 -0.124 0.000 1.168 47 G CA 1.040 46.102 45.100 -0.065 0.000 0.771 47 G HN 0.250 nan 8.290 nan 0.000 0.551 48 V N 0.568 120.332 119.914 -0.250 0.000 2.379 48 V HA -0.130 3.990 4.120 0.000 0.000 0.245 48 V C 3.006 178.761 176.094 -0.564 0.000 1.044 48 V CA 2.026 63.974 62.300 -0.587 0.000 1.036 48 V CB -0.172 31.104 31.823 -0.911 0.000 0.664 48 V HN 0.492 nan 8.190 nan 0.000 0.453 49 S N -0.765 114.771 115.700 -0.273 0.000 2.365 49 S HA -0.340 4.130 4.470 0.000 0.000 0.225 49 S C 2.140 176.710 174.600 -0.050 0.000 1.039 49 S CA 2.230 60.374 58.200 -0.093 0.000 1.033 49 S CB -0.578 62.630 63.200 0.014 0.000 0.887 49 S HN 0.769 nan 8.310 nan 0.000 0.447 50 H N -0.945 118.057 119.070 -0.113 0.000 2.353 50 H HA -0.129 4.427 4.556 0.000 0.000 0.300 50 H C 2.096 177.389 175.328 -0.058 0.000 1.090 50 H CA 1.854 57.855 56.048 -0.078 0.000 1.327 50 H CB -0.509 29.217 29.762 -0.060 0.000 1.383 50 H HN 0.594 nan 8.280 nan 0.000 0.508 51 F N 0.695 120.510 119.950 -0.225 0.000 2.126 51 F HA -0.227 4.300 4.527 0.000 0.000 0.299 51 F C 2.103 177.801 175.800 -0.171 0.000 1.096 51 F CA 1.597 59.435 58.000 -0.270 0.000 1.255 51 F CB -0.787 37.976 39.000 -0.394 0.000 0.997 51 F HN 0.087 nan 8.300 nan 0.000 0.479 52 F N 0.054 119.910 119.950 -0.157 0.000 2.259 52 F HA -0.098 4.429 4.527 0.000 0.000 0.298 52 F C 2.428 178.064 175.800 -0.273 0.000 1.088 52 F CA 0.408 58.273 58.000 -0.224 0.000 1.358 52 F CB -0.306 38.660 39.000 -0.056 0.000 1.040 52 F HN -0.158 nan 8.300 nan 0.000 0.505 53 R N 0.496 120.968 120.500 -0.046 0.000 2.148 53 R HA -0.131 4.209 4.340 0.000 0.000 0.227 53 R C 1.789 177.962 176.300 -0.212 0.000 1.103 53 R CA 1.111 57.156 56.100 -0.091 0.000 0.983 53 R CB -0.339 29.893 30.300 -0.113 0.000 0.874 53 R HN 0.422 nan 8.270 nan 0.000 0.451 54 E N 0.789 120.769 120.200 -0.366 0.000 2.072 54 E HA -0.127 4.223 4.350 0.000 0.000 0.191 54 E C 2.047 178.415 176.600 -0.387 0.000 0.985 54 E CA 0.877 57.043 56.400 -0.390 0.000 0.801 54 E CB -0.025 29.393 29.700 -0.469 0.000 0.750 54 E HN 0.285 nan 8.360 nan 0.000 0.452 55 L N 0.620 121.510 121.223 -0.556 0.000 2.141 55 L HA -0.135 4.205 4.340 0.000 0.000 0.209 55 L C 2.567 179.123 176.870 -0.524 0.000 1.094 55 L CA 0.793 55.204 54.840 -0.715 0.000 0.763 55 L CB -0.441 40.827 42.059 -1.318 0.000 0.908 55 L HN 0.127 nan 8.230 nan 0.000 0.437 56 A N -0.321 122.306 122.820 -0.322 0.000 1.972 56 A HA -0.224 4.096 4.320 0.000 0.000 0.219 56 A C 2.176 179.767 177.584 0.012 0.000 1.169 56 A CA 1.774 53.807 52.037 -0.007 0.000 0.635 56 A CB -0.288 18.772 19.000 0.101 0.000 0.810 56 A HN 0.327 nan 8.150 nan 0.000 0.446 57 E N -0.111 120.044 120.200 -0.076 0.000 2.122 57 E HA -0.028 4.322 4.350 0.000 0.000 0.190 57 E C 1.895 178.439 176.600 -0.093 0.000 0.977 57 E CA 0.921 57.279 56.400 -0.070 0.000 0.820 57 E CB -0.161 29.485 29.700 -0.090 0.000 0.770 57 E HN 0.687 nan 8.360 nan 0.000 0.462 58 E N 0.087 120.212 120.200 -0.125 0.000 2.160 58 E HA -0.184 4.166 4.350 0.000 0.000 0.195 58 E C 1.620 178.214 176.600 -0.010 0.000 0.991 58 E CA 0.853 57.188 56.400 -0.107 0.000 0.810 58 E CB 0.099 29.709 29.700 -0.150 0.000 0.742 58 E HN 0.014 nan 8.360 nan 0.000 0.466 59 K N 0.500 120.951 120.400 0.086 0.000 2.155 59 K HA -0.066 4.254 4.320 0.000 0.000 0.203 59 K C 1.951 178.689 176.600 0.230 0.000 1.052 59 K CA 0.567 57.054 56.287 0.335 0.000 0.948 59 K CB -0.212 32.545 32.500 0.429 0.000 0.728 59 K HN 0.064 nan 8.250 nan 0.000 0.448 60 R N 1.453 121.941 120.500 -0.021 0.000 2.092 60 R HA -0.082 4.258 4.340 0.000 0.000 0.231 60 R C 1.702 177.624 176.300 -0.630 0.000 1.119 60 R CA 1.286 57.056 56.100 -0.550 0.000 0.970 60 R CB 0.122 30.269 30.300 -0.254 0.000 0.864 60 R HN 0.227 nan 8.270 nan 0.000 0.440 61 E N -0.932 119.093 120.200 -0.292 0.000 2.072 61 E HA -0.117 4.233 4.350 0.000 0.000 0.191 61 E C 1.854 178.314 176.600 -0.233 0.000 0.985 61 E CA 1.102 57.356 56.400 -0.244 0.000 0.801 61 E CB -0.167 29.426 29.700 -0.179 0.000 0.750 61 E HN 0.543 nan 8.360 nan 0.000 0.452 62 G N 1.063 109.761 108.800 -0.171 0.000 2.433 62 G HA2 -0.298 3.662 3.960 0.000 0.000 0.216 62 G HA3 -0.298 3.662 3.960 0.000 0.000 0.216 62 G C 1.515 176.380 174.900 -0.057 0.000 1.186 62 G CA 1.245 46.259 45.100 -0.143 0.000 0.779 62 G HN 0.439 nan 8.290 nan 0.000 0.543 63 Y N 0.280 120.550 120.300 -0.050 0.000 2.352 63 Y HA 0.219 4.769 4.550 0.000 0.000 0.292 63 Y C 2.285 178.226 175.900 0.069 0.000 1.136 63 Y CA 1.221 59.330 58.100 0.015 0.000 1.227 63 Y CB -0.404 38.130 38.460 0.125 0.000 0.991 63 Y HN 0.306 nan 8.280 nan 0.000 0.545 64 E N 0.569 120.692 120.200 -0.129 0.000 2.152 64 E HA -0.122 4.228 4.350 0.000 0.000 0.192 64 E C 2.219 178.836 176.600 0.029 0.000 0.983 64 E CA 0.583 56.955 56.400 -0.048 0.000 0.818 64 E CB -0.114 29.463 29.700 -0.205 0.000 0.758 64 E HN 0.479 nan 8.360 nan 0.000 0.467 65 R N 0.748 121.264 120.500 0.027 0.000 2.092 65 R HA -0.100 4.240 4.340 0.000 0.000 0.231 65 R C 2.239 178.708 176.300 0.281 0.000 1.119 65 R CA 0.819 56.983 56.100 0.107 0.000 0.970 65 R CB -0.045 30.276 30.300 0.035 0.000 0.864 65 R HN 0.143 nan 8.270 nan 0.000 0.440 66 L N 0.457 121.864 121.223 0.307 0.000 1.988 66 L HA -0.196 4.144 4.340 0.000 0.000 0.207 66 L C 2.457 179.392 176.870 0.109 0.000 1.071 66 L CA 1.244 56.231 54.840 0.245 0.000 0.744 66 L CB -0.529 41.624 42.059 0.157 0.000 0.893 66 L HN 0.261 nan 8.230 nan 0.000 0.433 67 L N -0.131 121.179 121.223 0.144 0.000 2.129 67 L HA -0.268 4.072 4.340 0.000 0.000 0.212 67 L C 2.653 179.557 176.870 0.058 0.000 1.087 67 L CA 1.117 56.031 54.840 0.123 0.000 0.757 67 L CB -0.386 41.806 42.059 0.222 0.000 0.896 67 L HN 0.225 nan 8.230 nan 0.000 0.434 68 K N -0.027 120.404 120.400 0.050 0.000 2.007 68 K HA -0.162 4.158 4.320 0.000 0.000 0.206 68 K C 2.030 178.598 176.600 -0.053 0.000 1.047 68 K CA 1.329 57.622 56.287 0.010 0.000 0.937 68 K CB -0.303 32.210 32.500 0.021 0.000 0.718 68 K HN 0.025 nan 8.250 nan 0.000 0.438 69 M N 0.786 120.323 119.600 -0.105 0.000 2.358 69 M HA -0.177 4.303 4.480 0.000 0.000 0.264 69 M C 1.734 177.868 176.300 -0.277 0.000 1.064 69 M CA 1.675 56.798 55.300 -0.296 0.000 1.093 69 M CB -0.299 31.820 32.600 -0.802 0.000 1.401 69 M HN 0.221 nan 8.290 nan 0.000 0.440 70 Q N 0.891 120.596 119.800 -0.159 0.000 2.016 70 Q HA -0.128 4.212 4.340 0.000 0.000 0.200 70 Q C 1.432 177.341 176.000 -0.151 0.000 0.978 70 Q CA 2.390 58.122 55.803 -0.119 0.000 0.833 70 Q CB -0.255 28.468 28.738 -0.026 0.000 0.895 70 Q HN 0.543 nan 8.270 nan 0.000 0.427 71 N N -0.209 118.431 118.700 -0.100 0.000 2.309 71 N HA -0.120 4.620 4.740 0.000 0.000 0.182 71 N C 1.487 176.920 175.510 -0.128 0.000 1.018 71 N CA 1.139 54.135 53.050 -0.089 0.000 0.876 71 N CB -0.050 38.410 38.487 -0.045 0.000 0.972 71 N HN 0.348 nan 8.380 nan 0.000 0.434 72 Q N -0.163 119.543 119.800 -0.157 0.000 2.167 72 Q HA 0.026 4.367 4.340 0.000 0.000 0.202 72 Q C 1.326 177.174 176.000 -0.254 0.000 0.970 72 Q CA 0.821 56.522 55.803 -0.170 0.000 0.855 72 Q CB 0.142 28.792 28.738 -0.147 0.000 0.911 72 Q HN 0.297 nan 8.270 nan 0.000 0.438 73 R N -1.112 119.152 120.500 -0.393 0.000 2.161 73 R HA 0.037 4.377 4.340 0.000 0.000 0.213 73 R C 1.543 177.588 176.300 -0.425 0.000 1.055 73 R CA 1.039 56.779 56.100 -0.599 0.000 0.996 73 R CB 0.165 29.650 30.300 -1.358 0.000 0.901 73 R HN 0.465 nan 8.270 nan 0.000 0.456 74 G N -0.885 107.749 108.800 -0.275 0.000 2.284 74 G HA2 -0.188 3.772 3.960 0.000 0.000 0.201 74 G HA3 -0.188 3.772 3.960 0.000 0.000 0.201 74 G C 0.601 175.480 174.900 -0.035 0.000 0.998 74 G CA -0.198 44.832 45.100 -0.117 0.000 0.651 74 G HN 0.613 nan 8.290 nan 0.000 0.489 75 G N -0.032 108.758 108.800 -0.017 0.000 2.732 75 G HA2 0.425 4.385 3.960 0.000 0.000 0.244 75 G HA3 0.425 4.385 3.960 0.000 0.000 0.244 75 G C -0.130 174.787 174.900 0.028 0.000 1.226 75 G CA -0.068 45.114 45.100 0.136 0.000 0.860 75 G HN 0.355 nan 8.290 nan 0.000 0.583 76 R N 0.072 120.581 120.500 0.015 0.000 2.451 76 R HA 0.488 4.828 4.340 0.000 0.000 0.307 76 R C 0.123 176.367 176.300 -0.093 0.000 0.965 76 R CA -0.701 55.377 56.100 -0.037 0.000 0.865 76 R CB 1.325 31.605 30.300 -0.034 0.000 1.174 76 R HN 0.677 nan 8.270 nan 0.000 0.455 77 A N 4.455 127.185 122.820 -0.150 0.000 2.477 77 A HA 0.406 4.726 4.320 0.000 0.000 0.246 77 A C -0.162 177.139 177.584 -0.471 0.000 1.078 77 A CA 0.076 51.915 52.037 -0.329 0.000 0.770 77 A CB 0.336 19.099 19.000 -0.394 0.000 1.011 77 A HN 0.634 nan 8.150 nan 0.000 0.494 78 L N 2.341 123.239 121.223 -0.542 0.000 2.409 78 L HA 0.491 4.831 4.340 0.000 0.000 0.272 78 L C -1.407 175.167 176.870 -0.495 0.000 0.980 78 L CA -0.380 54.207 54.840 -0.422 0.000 0.826 78 L CB 1.700 43.647 42.059 -0.187 0.000 1.268 78 L HN 0.668 nan 8.230 nan 0.000 0.407 79 F N 1.932 121.882 119.950 -0.001 0.000 2.421 79 F HA 0.524 5.051 4.527 0.000 0.000 0.337 79 F C 0.372 176.166 175.800 -0.011 0.000 1.105 79 F CA -0.652 57.342 58.000 -0.011 0.000 1.049 79 F CB 1.520 40.510 39.000 -0.017 0.000 1.139 79 F HN 0.342 nan 8.300 nan 0.000 0.479 80 Q N 0.982 120.891 119.800 0.182 0.000 2.359 80 Q HA 0.306 4.646 4.340 0.000 0.000 0.275 80 Q C -1.043 175.005 176.000 0.080 0.000 1.082 80 Q CA -1.109 54.752 55.803 0.097 0.000 0.849 80 Q CB 1.702 30.477 28.738 0.061 0.000 1.377 80 Q HN 0.551 nan 8.270 nan 0.000 0.452 81 D N 0.746 121.178 120.400 0.053 0.000 2.515 81 D HA 0.023 4.663 4.640 0.000 0.000 0.232 81 D C -0.220 176.105 176.300 0.042 0.000 1.157 81 D CA 0.781 54.805 54.000 0.039 0.000 0.871 81 D CB 0.410 41.232 40.800 0.036 0.000 1.200 81 D HN 0.253 nan 8.370 nan 0.000 0.466 82 I N 2.252 122.845 120.570 0.038 0.000 2.307 82 I HA 0.138 4.308 4.170 0.000 0.000 0.289 82 I C 0.506 176.700 176.117 0.128 0.000 1.021 82 I CA -0.752 60.586 61.300 0.063 0.000 1.224 82 I CB 0.774 38.783 38.000 0.015 0.000 1.376 82 I HN 0.048 nan 8.210 nan 0.000 0.470 83 K N 6.765 127.229 120.400 0.106 0.000 2.401 83 K HA 0.085 4.405 4.320 0.000 0.000 0.278 83 K C 0.263 176.931 176.600 0.114 0.000 1.018 83 K CA -0.327 56.014 56.287 0.090 0.000 0.981 83 K CB 0.687 33.215 32.500 0.046 0.000 0.933 83 K HN 0.554 nan 8.250 nan 0.000 0.477 84 K N 2.829 123.264 120.400 0.058 0.000 2.344 84 K HA 0.104 4.424 4.320 0.000 0.000 0.260 84 K C -2.422 174.090 176.600 -0.147 0.000 0.988 84 K CA -1.177 55.040 56.287 -0.117 0.000 0.909 84 K CB -0.208 32.232 32.500 -0.100 0.000 0.968 84 K HN 0.157 nan 8.250 nan 0.000 0.505 85 P HA -0.034 nan 4.420 nan 0.000 0.271 85 P C 0.083 177.377 177.300 -0.010 0.000 1.233 85 P CA -0.020 63.057 63.100 -0.037 0.000 0.789 85 P CB 0.611 32.374 31.700 0.104 0.000 0.951 86 A N 0.721 123.569 122.820 0.047 0.000 1.940 86 A HA -0.140 4.180 4.320 0.000 0.000 0.219 86 A C 0.944 178.353 177.584 -0.291 0.000 1.176 86 A CA 1.657 53.641 52.037 -0.088 0.000 0.631 86 A CB -0.499 18.476 19.000 -0.042 0.000 0.814 86 A HN 0.540 nan 8.150 nan 0.000 0.446 87 E N -1.920 117.927 120.200 -0.589 0.000 2.412 87 E HA 0.394 4.744 4.350 0.000 0.000 0.255 87 E C -0.650 175.604 176.600 -0.577 0.000 0.933 87 E CA -0.551 55.342 56.400 -0.846 0.000 0.823 87 E CB 0.643 29.355 29.700 -1.646 0.000 1.352 87 E HN 0.199 nan 8.360 nan 0.000 0.406 88 D N -0.203 119.872 120.400 -0.542 0.000 2.448 88 D HA 0.135 4.775 4.640 0.000 0.000 0.256 88 D C -0.494 175.661 176.300 -0.241 0.000 1.108 88 D CA 0.378 54.245 54.000 -0.221 0.000 0.848 88 D CB 1.387 42.111 40.800 -0.125 0.000 1.281 88 D HN 0.268 nan 8.370 nan 0.000 0.509 89 E N -0.260 119.594 120.200 -0.577 0.000 2.256 89 E HA 0.264 4.614 4.350 0.000 0.000 0.268 89 E C -0.647 175.326 176.600 -1.046 0.000 0.877 89 E CA -0.592 55.448 56.400 -0.601 0.000 0.757 89 E CB 1.816 31.386 29.700 -0.216 0.000 1.183 89 E HN -0.012 nan 8.360 nan 0.000 0.418 90 W N 2.079 122.691 121.300 -1.146 0.000 3.102 90 W HA 0.321 4.981 4.660 0.000 0.000 0.401 90 W C 1.146 177.500 176.519 -0.275 0.000 1.070 90 W CA 0.218 57.221 57.345 -0.570 0.000 1.921 90 W CB 0.465 29.719 29.460 -0.344 0.000 1.118 90 W HN 0.979 nan 8.180 nan 0.000 0.647 91 G N 1.637 110.366 108.800 -0.120 0.000 2.622 91 G HA2 -0.342 3.618 3.960 0.000 0.000 0.307 91 G HA3 -0.342 3.618 3.960 0.000 0.000 0.307 91 G C 0.440 175.464 174.900 0.206 0.000 1.226 91 G CA 0.427 45.581 45.100 0.092 0.000 0.997 91 G HN 0.183 nan 8.290 nan 0.000 0.551 92 K N -0.319 120.193 120.400 0.187 0.000 2.132 92 K HA 0.575 4.896 4.320 0.000 0.000 0.241 92 K C 1.780 178.582 176.600 0.338 0.000 1.000 92 K CA -0.051 56.358 56.287 0.204 0.000 0.911 92 K CB 0.933 33.515 32.500 0.136 0.000 1.093 92 K HN 0.426 nan 8.250 nan 0.000 0.460 93 T N 1.995 116.771 114.554 0.369 0.000 2.597 93 T HA -0.134 4.216 4.350 0.000 0.000 0.267 93 T C -1.160 173.703 174.700 0.271 0.000 1.053 93 T CA 1.687 64.025 62.100 0.397 0.000 1.165 93 T CB -0.851 68.159 68.868 0.237 0.000 0.863 93 T HN 0.470 nan 8.240 nan 0.000 0.427 94 P HA -0.057 nan 4.420 nan 0.000 0.219 94 P C 0.954 178.367 177.300 0.187 0.000 1.146 94 P CA 1.042 64.241 63.100 0.165 0.000 0.808 94 P CB -0.080 31.704 31.700 0.141 0.000 0.779 95 D N -0.617 119.909 120.400 0.212 0.000 2.084 95 D HA -0.096 4.544 4.640 0.000 0.000 0.196 95 D C 2.032 178.496 176.300 0.272 0.000 0.985 95 D CA 1.596 55.719 54.000 0.206 0.000 0.826 95 D CB -0.879 40.032 40.800 0.184 0.000 0.978 95 D HN 0.058 nan 8.370 nan 0.000 0.456 96 A N 0.594 123.651 122.820 0.396 0.000 1.969 96 A HA -0.115 4.205 4.320 0.000 0.000 0.218 96 A C 2.106 179.919 177.584 0.381 0.000 1.169 96 A CA 1.307 53.628 52.037 0.474 0.000 0.635 96 A CB -0.415 19.049 19.000 0.774 0.000 0.810 96 A HN 0.127 nan 8.150 nan 0.000 0.445 97 M N -0.088 119.722 119.600 0.349 0.000 2.175 97 M HA -0.035 4.445 4.480 0.000 0.000 0.264 97 M C 1.726 178.151 176.300 0.207 0.000 1.063 97 M CA 1.695 57.165 55.300 0.283 0.000 1.119 97 M CB -0.390 32.309 32.600 0.165 0.000 1.377 97 M HN 0.342 nan 8.290 nan 0.000 0.415 98 K N -0.701 119.804 120.400 0.176 0.000 2.103 98 K HA 0.042 4.362 4.320 0.000 0.000 0.204 98 K C 1.954 178.622 176.600 0.115 0.000 1.052 98 K CA 1.115 57.480 56.287 0.130 0.000 0.945 98 K CB -0.307 32.260 32.500 0.112 0.000 0.722 98 K HN 0.412 nan 8.250 nan 0.000 0.443 99 A N 1.413 124.316 122.820 0.139 0.000 1.933 99 A HA -0.143 4.177 4.320 0.000 0.000 0.218 99 A C 2.304 179.895 177.584 0.011 0.000 1.175 99 A CA 1.937 54.042 52.037 0.114 0.000 0.628 99 A CB -0.581 18.564 19.000 0.241 0.000 0.814 99 A HN 0.337 nan 8.150 nan 0.000 0.444 100 A N -0.967 121.856 122.820 0.006 0.000 1.897 100 A HA 0.009 4.329 4.320 0.000 0.000 0.215 100 A C 2.164 179.793 177.584 0.074 0.000 1.181 100 A CA 1.920 53.948 52.037 -0.015 0.000 0.620 100 A CB -0.489 18.596 19.000 0.142 0.000 0.821 100 A HN 0.595 nan 8.150 nan 0.000 0.443 101 M N 0.529 120.196 119.600 0.113 0.000 2.149 101 M HA -0.112 4.368 4.480 0.000 0.000 0.261 101 M C 2.040 178.377 176.300 0.061 0.000 1.064 101 M CA 1.960 57.322 55.300 0.104 0.000 1.102 101 M CB -0.432 32.229 32.600 0.102 0.000 1.369 101 M HN 0.360 nan 8.290 nan 0.000 0.408 102 A N -0.158 122.686 122.820 0.041 0.000 1.873 102 A HA -0.091 4.229 4.320 0.000 0.000 0.215 102 A C 2.087 179.667 177.584 -0.005 0.000 1.186 102 A CA 1.666 53.715 52.037 0.020 0.000 0.616 102 A CB -1.160 17.852 19.000 0.020 0.000 0.823 102 A HN 0.553 nan 8.150 nan 0.000 0.442 103 L N -0.131 121.069 121.223 -0.039 0.000 2.079 103 L HA -0.150 4.190 4.340 0.000 0.000 0.210 103 L C 2.181 179.020 176.870 -0.051 0.000 1.081 103 L CA 2.148 56.934 54.840 -0.090 0.000 0.752 103 L CB -0.657 41.266 42.059 -0.227 0.000 0.896 103 L HN 0.350 nan 8.230 nan 0.000 0.433 104 E N -0.197 120.010 120.200 0.011 0.000 2.072 104 E HA -0.180 4.170 4.350 0.000 0.000 0.190 104 E C 2.214 178.830 176.600 0.027 0.000 0.982 104 E CA 0.946 57.370 56.400 0.040 0.000 0.803 104 E CB -0.163 29.594 29.700 0.094 0.000 0.755 104 E HN 0.521 nan 8.360 nan 0.000 0.453 105 K N 0.897 121.313 120.400 0.028 0.000 2.057 105 K HA -0.142 4.178 4.320 0.000 0.000 0.207 105 K C 2.205 178.813 176.600 0.013 0.000 1.049 105 K CA 1.121 57.423 56.287 0.025 0.000 0.931 105 K CB -0.077 32.437 32.500 0.024 0.000 0.714 105 K HN -0.026 nan 8.250 nan 0.000 0.440 106 K N 1.417 121.815 120.400 -0.003 0.000 2.001 106 K HA -0.176 4.144 4.320 0.000 0.000 0.214 106 K C 2.101 178.691 176.600 -0.016 0.000 1.050 106 K CA 1.408 57.687 56.287 -0.013 0.000 0.934 106 K CB -0.171 32.310 32.500 -0.031 0.000 0.718 106 K HN 0.053 nan 8.250 nan 0.000 0.443 107 L N 1.062 122.258 121.223 -0.046 0.000 2.046 107 L HA -0.221 4.119 4.340 0.000 0.000 0.208 107 L C 2.512 179.398 176.870 0.027 0.000 1.077 107 L CA 1.415 56.216 54.840 -0.064 0.000 0.747 107 L CB -0.727 41.205 42.059 -0.212 0.000 0.896 107 L HN 0.391 nan 8.230 nan 0.000 0.432 108 N N 0.048 118.773 118.700 0.041 0.000 2.149 108 N HA -0.267 4.473 4.740 0.000 0.000 0.188 108 N C 1.858 177.401 175.510 0.055 0.000 1.019 108 N CA 1.536 54.627 53.050 0.068 0.000 0.857 108 N CB -0.039 38.482 38.487 0.057 0.000 0.997 108 N HN 0.198 nan 8.380 nan 0.000 0.426 109 Q N 0.132 119.955 119.800 0.037 0.000 2.046 109 Q HA 0.128 4.468 4.340 0.000 0.000 0.200 109 Q C 1.947 177.971 176.000 0.041 0.000 0.975 109 Q CA 1.948 57.771 55.803 0.032 0.000 0.836 109 Q CB -0.829 27.922 28.738 0.022 0.000 0.896 109 Q HN 0.405 nan 8.270 nan 0.000 0.428 110 A N 0.236 123.081 122.820 0.042 0.000 1.948 110 A HA -0.188 4.132 4.320 0.000 0.000 0.220 110 A C 2.123 179.747 177.584 0.066 0.000 1.177 110 A CA 1.594 53.661 52.037 0.051 0.000 0.636 110 A CB -0.828 18.206 19.000 0.056 0.000 0.815 110 A HN 0.460 nan 8.150 nan 0.000 0.449 111 L N -0.991 120.280 121.223 0.081 0.000 2.005 111 L HA -0.157 4.183 4.340 0.000 0.000 0.207 111 L C 2.550 179.472 176.870 0.087 0.000 1.072 111 L CA 1.210 56.097 54.840 0.079 0.000 0.744 111 L CB -0.592 41.529 42.059 0.104 0.000 0.895 111 L HN 0.364 nan 8.230 nan 0.000 0.433 112 L N -0.355 120.912 121.223 0.073 0.000 2.127 112 L HA -0.258 4.082 4.340 0.000 0.000 0.211 112 L C 2.104 179.027 176.870 0.087 0.000 1.089 112 L CA 1.031 55.910 54.840 0.064 0.000 0.757 112 L CB -0.594 41.481 42.059 0.028 0.000 0.899 112 L HN 0.337 nan 8.230 nan 0.000 0.434 113 D N -0.394 120.048 120.400 0.069 0.000 2.162 113 D HA -0.111 4.529 4.640 0.000 0.000 0.203 113 D C 2.110 178.447 176.300 0.062 0.000 0.967 113 D CA 0.808 54.843 54.000 0.058 0.000 0.840 113 D CB 0.077 40.900 40.800 0.039 0.000 0.972 113 D HN 0.177 nan 8.370 nan 0.000 0.482 114 L N 0.746 122.009 121.223 0.067 0.000 2.141 114 L HA -0.114 4.226 4.340 0.000 0.000 0.209 114 L C 2.159 179.069 176.870 0.066 0.000 1.094 114 L CA 1.576 56.446 54.840 0.050 0.000 0.763 114 L CB -0.519 41.564 42.059 0.040 0.000 0.908 114 L HN 0.102 nan 8.230 nan 0.000 0.437 115 H N -0.493 118.590 119.070 0.021 0.000 2.389 115 H HA -0.047 4.509 4.556 0.000 0.000 0.299 115 H C 1.922 177.264 175.328 0.024 0.000 1.081 115 H CA 1.379 57.444 56.048 0.029 0.000 1.345 115 H CB 0.282 30.062 29.762 0.031 0.000 1.393 115 H HN 0.436 nan 8.280 nan 0.000 0.520 116 A N 1.466 124.394 122.820 0.180 0.000 1.858 116 A HA -0.145 4.175 4.320 0.000 0.000 0.216 116 A C 2.501 180.104 177.584 0.031 0.000 1.190 116 A CA 1.456 53.563 52.037 0.116 0.000 0.617 116 A CB -0.974 18.080 19.000 0.090 0.000 0.827 116 A HN 0.421 nan 8.150 nan 0.000 0.443 117 L N 0.325 121.557 121.223 0.014 0.000 2.187 117 L HA -0.044 4.296 4.340 0.000 0.000 0.213 117 L C 2.178 179.024 176.870 -0.040 0.000 1.100 117 L CA 2.191 57.022 54.840 -0.015 0.000 0.765 117 L CB -1.005 41.042 42.059 -0.020 0.000 0.904 117 L HN 0.288 nan 8.230 nan 0.000 0.437 118 G N -1.787 106.975 108.800 -0.063 0.000 2.394 118 G HA2 -0.183 3.777 3.960 0.000 0.000 0.214 118 G HA3 -0.183 3.777 3.960 0.000 0.000 0.214 118 G C 1.556 176.398 174.900 -0.097 0.000 1.176 118 G CA 0.671 45.714 45.100 -0.094 0.000 0.786 118 G HN 0.451 nan 8.290 nan 0.000 0.533 119 S N 1.051 116.682 115.700 -0.114 0.000 2.368 119 S HA -0.041 4.429 4.470 0.000 0.000 0.225 119 S C 2.778 177.364 174.600 -0.022 0.000 1.030 119 S CA 1.238 59.401 58.200 -0.061 0.000 0.999 119 S CB -0.354 62.842 63.200 -0.007 0.000 0.844 119 S HN 0.567 nan 8.310 nan 0.000 0.459 120 A N 1.736 124.546 122.820 -0.016 0.000 1.902 120 A HA -0.063 4.257 4.320 0.000 0.000 0.217 120 A C 1.922 179.496 177.584 -0.016 0.000 1.181 120 A CA 1.110 53.141 52.037 -0.010 0.000 0.623 120 A CB -0.267 18.728 19.000 -0.008 0.000 0.818 120 A HN 0.253 nan 8.150 nan 0.000 0.443 121 R N 0.451 120.936 120.500 -0.026 0.000 2.335 121 R HA 0.049 4.389 4.340 0.000 0.000 0.223 121 R C 0.165 176.456 176.300 -0.015 0.000 0.940 121 R CA 0.842 56.926 56.100 -0.026 0.000 1.086 121 R CB -1.328 28.945 30.300 -0.045 0.000 1.073 121 R HN 0.720 nan 8.270 nan 0.000 0.504 122 T N -0.163 114.384 114.554 -0.013 0.000 3.044 122 T HA -0.213 4.137 4.350 0.000 0.000 0.450 122 T C -0.294 174.412 174.700 0.010 0.000 0.774 122 T CA 0.703 62.801 62.100 -0.003 0.000 2.290 122 T CB -1.213 67.657 68.868 0.004 0.000 1.648 122 T HN 0.162 nan 8.240 nan 0.000 0.569 123 D N 2.478 122.884 120.400 0.009 0.000 2.456 123 D HA 0.321 4.961 4.640 0.000 0.000 0.287 123 D C -0.731 175.598 176.300 0.048 0.000 1.186 123 D CA -2.432 51.598 54.000 0.050 0.000 0.916 123 D CB 1.311 42.153 40.800 0.068 0.000 1.029 123 D HN 0.241 nan 8.370 nan 0.000 0.498 124 P HA -0.189 nan 4.420 nan 0.000 0.223 124 P C 1.236 178.594 177.300 0.097 0.000 1.144 124 P CA 0.883 64.015 63.100 0.054 0.000 0.783 124 P CB 0.238 31.974 31.700 0.060 0.000 0.771 125 H N 0.129 119.227 119.070 0.047 0.000 2.333 125 H HA -0.038 4.518 4.556 0.000 0.000 0.302 125 H C 1.971 177.369 175.328 0.117 0.000 1.075 125 H CA 0.893 56.983 56.048 0.070 0.000 1.348 125 H CB -0.315 29.466 29.762 0.033 0.000 1.393 125 H HN -0.027 nan 8.280 nan 0.000 0.509 126 L N 0.891 122.156 121.223 0.070 0.000 2.131 126 L HA -0.168 4.172 4.340 0.000 0.000 0.210 126 L C 2.559 179.473 176.870 0.072 0.000 1.092 126 L CA 1.393 56.273 54.840 0.067 0.000 0.759 126 L CB -0.743 41.376 42.059 0.100 0.000 0.903 126 L HN 0.346 nan 8.230 nan 0.000 0.435 127 C N -0.578 118.713 119.300 -0.016 0.000 2.453 127 C HA -0.128 4.332 4.460 0.000 0.000 0.277 127 C C 2.469 177.516 174.990 0.094 0.000 1.262 127 C CA 0.908 59.882 59.018 -0.073 0.000 1.718 127 C CB -1.047 26.572 27.740 -0.201 0.000 2.031 127 C HN 0.669 nan 8.230 nan 0.000 0.480 128 D N -0.180 120.259 120.400 0.064 0.000 2.144 128 D HA -0.167 4.473 4.640 0.000 0.000 0.199 128 D C 1.840 178.188 176.300 0.079 0.000 0.984 128 D CA 0.997 55.036 54.000 0.064 0.000 0.834 128 D CB -0.324 40.502 40.800 0.044 0.000 0.955 128 D HN 0.508 nan 8.370 nan 0.000 0.465 129 F N 0.527 120.424 119.950 -0.090 0.000 2.095 129 F HA -0.129 4.398 4.527 0.000 0.000 0.298 129 F C 1.845 177.766 175.800 0.201 0.000 1.104 129 F CA 1.337 59.347 58.000 0.016 0.000 1.232 129 F CB -0.096 38.829 39.000 -0.125 0.000 0.987 129 F HN -0.017 nan 8.300 nan 0.000 0.475 130 L N -0.043 121.250 121.223 0.118 0.000 2.109 130 L HA -0.136 4.204 4.340 0.000 0.000 0.207 130 L C 2.363 179.305 176.870 0.120 0.000 1.086 130 L CA 1.320 56.209 54.840 0.081 0.000 0.760 130 L CB -0.784 41.363 42.059 0.147 0.000 0.910 130 L HN 0.165 nan 8.230 nan 0.000 0.437 131 E N -0.299 119.970 120.200 0.115 0.000 2.058 131 E HA -0.190 4.160 4.350 0.000 0.000 0.194 131 E C 2.110 178.699 176.600 -0.019 0.000 0.997 131 E CA 1.895 58.334 56.400 0.065 0.000 0.801 131 E CB -0.070 29.676 29.700 0.077 0.000 0.746 131 E HN 0.412 nan 8.360 nan 0.000 0.450 132 T N -0.086 114.412 114.554 -0.094 0.000 2.732 132 T HA -0.080 4.270 4.350 0.000 0.000 0.261 132 T C 1.403 175.865 174.700 -0.396 0.000 1.040 132 T CA 0.974 62.908 62.100 -0.278 0.000 1.145 132 T CB -0.137 68.483 68.868 -0.415 0.000 0.866 132 T HN 0.278 nan 8.240 nan 0.000 0.427 133 H N -1.304 117.650 119.070 -0.193 0.000 2.551 133 H HA 0.299 4.855 4.556 0.000 0.000 0.271 133 H C 0.794 175.814 175.328 -0.515 0.000 0.984 133 H CA 0.336 56.165 56.048 -0.365 0.000 1.164 133 H CB 0.395 29.830 29.762 -0.546 0.000 1.437 133 H HN 0.379 nan 8.280 nan 0.000 0.550 134 F N -0.723 119.168 119.950 -0.098 0.000 2.455 134 F HA 0.102 4.629 4.527 0.000 0.000 0.278 134 F C 2.152 177.953 175.800 0.001 0.000 0.887 134 F CA -0.142 57.838 58.000 -0.033 0.000 1.104 134 F CB 0.020 39.003 39.000 -0.027 0.000 0.949 134 F HN -0.127 nan 8.300 nan 0.000 0.750 135 L N 0.459 121.794 121.223 0.186 0.000 1.971 135 L HA -0.262 4.078 4.340 0.000 0.000 0.215 135 L C 1.962 178.864 176.870 0.054 0.000 1.072 135 L CA 2.116 57.015 54.840 0.098 0.000 0.758 135 L CB -0.589 41.496 42.059 0.044 0.000 0.889 135 L HN 0.152 nan 8.230 nan 0.000 0.433 136 D N -0.660 119.751 120.400 0.019 0.000 2.219 136 D HA -0.155 4.485 4.640 0.000 0.000 0.205 136 D C 2.129 178.430 176.300 0.003 0.000 0.970 136 D CA 0.628 54.628 54.000 0.001 0.000 0.851 136 D CB 0.164 40.951 40.800 -0.022 0.000 0.943 136 D HN 0.169 nan 8.370 nan 0.000 0.488 137 E N 0.502 120.701 120.200 -0.001 0.000 2.051 137 E HA -0.151 4.199 4.350 0.000 0.000 0.192 137 E C 2.002 178.620 176.600 0.031 0.000 0.991 137 E CA 0.790 57.183 56.400 -0.011 0.000 0.799 137 E CB -0.113 29.552 29.700 -0.059 0.000 0.748 137 E HN 0.438 nan 8.360 nan 0.000 0.449 138 E N 0.553 120.797 120.200 0.073 0.000 2.072 138 E HA -0.101 4.249 4.350 0.000 0.000 0.191 138 E C 2.400 179.038 176.600 0.063 0.000 0.985 138 E CA 0.445 56.899 56.400 0.089 0.000 0.801 138 E CB -0.405 29.369 29.700 0.123 0.000 0.750 138 E HN 0.062 nan 8.360 nan 0.000 0.452 139 V N 1.882 121.824 119.914 0.047 0.000 2.252 139 V HA -0.301 3.820 4.120 0.000 0.000 0.249 139 V C 2.355 178.468 176.094 0.032 0.000 1.056 139 V CA 2.061 64.381 62.300 0.033 0.000 1.022 139 V CB -0.408 31.426 31.823 0.019 0.000 0.641 139 V HN 0.249 nan 8.190 nan 0.000 0.445 140 K N -0.663 119.752 120.400 0.025 0.000 2.063 140 K HA -0.212 4.108 4.320 0.000 0.000 0.208 140 K C 2.070 178.696 176.600 0.043 0.000 1.048 140 K CA 1.592 57.893 56.287 0.023 0.000 0.928 140 K CB -0.392 32.114 32.500 0.010 0.000 0.713 140 K HN 0.298 nan 8.250 nan 0.000 0.442 141 L N 1.404 122.659 121.223 0.054 0.000 2.056 141 L HA -0.088 4.252 4.340 0.000 0.000 0.207 141 L C 1.884 178.821 176.870 0.113 0.000 1.078 141 L CA 1.458 56.349 54.840 0.084 0.000 0.749 141 L CB -0.209 41.891 42.059 0.068 0.000 0.901 141 L HN 0.122 nan 8.230 nan 0.000 0.433 142 I N -0.339 120.285 120.570 0.089 0.000 2.226 142 I HA -0.280 3.890 4.170 0.000 0.000 0.245 142 I C 2.454 178.615 176.117 0.074 0.000 1.100 142 I CA 1.427 62.780 61.300 0.088 0.000 1.374 142 I CB -0.368 37.673 38.000 0.067 0.000 1.057 142 I HN 0.273 nan 8.210 nan 0.000 0.413 143 K N 1.775 122.206 120.400 0.051 0.000 2.097 143 K HA -0.213 4.107 4.320 0.000 0.000 0.206 143 K C 2.062 178.674 176.600 0.019 0.000 1.049 143 K CA 1.635 57.938 56.287 0.027 0.000 0.933 143 K CB -0.209 32.300 32.500 0.014 0.000 0.717 143 K HN 0.097 nan 8.250 nan 0.000 0.442 144 K N -0.135 120.291 120.400 0.043 0.000 2.057 144 K HA -0.052 4.269 4.320 0.000 0.000 0.206 144 K C 2.062 178.703 176.600 0.068 0.000 1.050 144 K CA 1.575 57.875 56.287 0.022 0.000 0.935 144 K CB -0.085 32.481 32.500 0.110 0.000 0.715 144 K HN 0.200 nan 8.250 nan 0.000 0.439 145 M N -0.139 119.588 119.600 0.212 0.000 2.279 145 M HA -0.087 4.393 4.480 0.000 0.000 0.264 145 M C 2.125 178.521 176.300 0.160 0.000 1.062 145 M CA 1.494 56.964 55.300 0.283 0.000 1.099 145 M CB -0.270 32.488 32.600 0.263 0.000 1.394 145 M HN 0.359 nan 8.290 nan 0.000 0.426 146 G N 0.369 109.218 108.800 0.083 0.000 2.402 146 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 146 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 146 G C 1.074 175.979 174.900 0.009 0.000 1.162 146 G CA 0.803 45.928 45.100 0.043 0.000 0.777 146 G HN 0.370 nan 8.290 nan 0.000 0.539 147 D N 0.111 120.481 120.400 -0.051 0.000 2.178 147 D HA -0.085 4.555 4.640 0.000 0.000 0.201 147 D C 2.082 178.313 176.300 -0.115 0.000 0.980 147 D CA 0.762 54.697 54.000 -0.109 0.000 0.842 147 D CB -0.258 40.429 40.800 -0.188 0.000 0.948 147 D HN 0.298 nan 8.370 nan 0.000 0.472 148 H N 0.591 119.647 119.070 -0.024 0.000 2.326 148 H HA 0.028 4.584 4.556 0.000 0.000 0.301 148 H C 2.532 177.846 175.328 -0.023 0.000 1.081 148 H CA 0.527 56.536 56.048 -0.064 0.000 1.334 148 H CB -0.334 29.346 29.762 -0.137 0.000 1.385 148 H HN 0.157 nan 8.280 nan 0.000 0.504 149 L N 0.024 121.326 121.223 0.133 0.000 2.083 149 L HA -0.158 4.182 4.340 0.000 0.000 0.209 149 L C 2.533 179.454 176.870 0.085 0.000 1.083 149 L CA 1.367 56.267 54.840 0.101 0.000 0.752 149 L CB -0.473 41.636 42.059 0.083 0.000 0.899 149 L HN 0.222 nan 8.230 nan 0.000 0.433 150 T N -0.789 113.795 114.554 0.050 0.000 2.821 150 T HA -0.125 4.225 4.350 0.000 0.000 0.267 150 T C 1.714 176.464 174.700 0.083 0.000 1.046 150 T CA 1.146 63.272 62.100 0.043 0.000 1.139 150 T CB -0.168 68.705 68.868 0.008 0.000 0.871 150 T HN 0.339 nan 8.240 nan 0.000 0.454 151 N N 0.866 119.602 118.700 0.060 0.000 2.300 151 N HA 0.098 4.838 4.740 0.000 0.000 0.179 151 N C 1.875 177.427 175.510 0.070 0.000 1.016 151 N CA 0.633 53.716 53.050 0.055 0.000 0.876 151 N CB -0.090 38.413 38.487 0.026 0.000 0.979 151 N HN 0.348 nan 8.380 nan 0.000 0.432 152 L N 0.444 121.720 121.223 0.088 0.000 2.056 152 L HA -0.154 4.186 4.340 0.000 0.000 0.207 152 L C 2.561 179.490 176.870 0.098 0.000 1.078 152 L CA 1.028 55.917 54.840 0.081 0.000 0.749 152 L CB -0.712 41.399 42.059 0.087 0.000 0.901 152 L HN 0.321 nan 8.230 nan 0.000 0.433 153 H N 0.955 120.044 119.070 0.032 0.000 2.421 153 H HA -0.178 4.378 4.556 0.000 0.000 0.298 153 H C 2.312 177.653 175.328 0.021 0.000 1.087 153 H CA 1.532 57.597 56.048 0.029 0.000 1.330 153 H CB 0.202 29.982 29.762 0.029 0.000 1.388 153 H HN 0.232 nan 8.280 nan 0.000 0.526 154 R N 0.244 120.793 120.500 0.081 0.000 2.189 154 R HA 0.048 4.388 4.340 0.000 0.000 0.218 154 R C 0.706 176.992 176.300 -0.023 0.000 1.074 154 R CA 0.063 56.178 56.100 0.025 0.000 0.991 154 R CB 0.153 30.491 30.300 0.064 0.000 0.883 154 R HN 0.201 nan 8.270 nan 0.000 0.457 155 L N 0.000 121.213 121.223 -0.016 0.000 2.949 155 L HA 0.000 4.340 4.340 0.000 0.000 0.249 155 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 155 L CB 0.000 42.059 42.059 0.000 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502