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 1gqo_1_Y DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.081 177.300 -0.365 0.000 1.155 1 P CA 0.000 62.908 63.100 -0.320 0.000 0.800 1 P CB 0.000 31.349 31.700 -0.584 0.000 0.726 2 H N 0.389 119.164 119.070 -0.492 0.000 2.800 2 H HA 0.556 5.112 4.556 -0.000 0.000 0.322 2 H C -1.072 174.116 175.328 -0.233 0.000 0.979 2 H CA -0.450 55.436 56.048 -0.271 0.000 1.277 2 H CB 0.506 30.260 29.762 -0.013 0.000 1.484 2 H HN 0.125 nan 8.280 nan 0.000 0.512 3 F N 4.065 124.109 119.950 0.156 0.000 2.507 3 F HA 0.306 4.833 4.527 -0.000 0.000 0.327 3 F C -0.351 175.188 175.800 -0.434 0.000 1.068 3 F CA -1.115 56.823 58.000 -0.103 0.000 0.965 3 F CB 1.935 40.900 39.000 -0.058 0.000 1.192 3 F HN 0.247 nan 8.300 nan 0.000 0.476 4 L N 4.440 125.411 121.223 -0.420 0.000 2.282 4 L HA 0.467 4.807 4.340 -0.000 0.000 0.288 4 L C -1.072 175.599 176.870 -0.331 0.000 1.033 4 L CA -0.797 53.628 54.840 -0.693 0.000 0.807 4 L CB 0.968 42.464 42.059 -0.937 0.000 1.209 4 L HN 0.468 nan 8.230 nan 0.000 0.423 5 I N 6.950 127.315 120.570 -0.343 0.000 2.307 5 I HA 0.266 4.436 4.170 -0.000 0.000 0.287 5 I C -0.051 176.030 176.117 -0.060 0.000 1.054 5 I CA -0.281 60.893 61.300 -0.209 0.000 1.218 5 I CB 1.075 38.860 38.000 -0.358 0.000 1.398 5 I HN 0.495 nan 8.210 nan 0.000 0.475 6 L N 7.117 128.340 121.223 0.000 0.000 2.265 6 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 6 L C -0.335 176.565 176.870 0.049 0.000 1.033 6 L CA -0.263 54.609 54.840 0.052 0.000 0.814 6 L CB 0.686 42.768 42.059 0.039 0.000 1.203 6 L HN 0.519 nan 8.230 nan 0.000 0.423 7 N N 3.179 121.893 118.700 0.023 0.000 2.372 7 N HA 0.380 5.120 4.740 -0.000 0.000 0.291 7 N C 0.062 175.533 175.510 -0.064 0.000 1.024 7 N CA -0.228 52.820 53.050 -0.003 0.000 0.873 7 N CB 2.398 40.889 38.487 0.007 0.000 1.206 7 N HN 0.687 nan 8.380 nan 0.000 0.486 8 G N 1.503 110.272 108.800 -0.051 0.000 2.510 8 G HA2 0.342 4.302 3.960 -0.000 0.000 0.280 8 G HA3 0.342 4.302 3.960 -0.000 0.000 0.280 8 G C -2.527 172.337 174.900 -0.060 0.000 1.386 8 G CA -0.983 44.081 45.100 -0.059 0.000 1.047 8 G HN 0.286 nan 8.290 nan 0.000 0.527 9 P HA -0.002 nan 4.420 nan 0.000 0.264 9 P C -0.060 177.220 177.300 -0.034 0.000 1.183 9 P CA 0.344 63.417 63.100 -0.045 0.000 0.763 9 P CB 0.400 32.080 31.700 -0.032 0.000 0.807 10 N N -0.158 118.513 118.700 -0.049 0.000 2.929 10 N HA -0.169 4.571 4.740 -0.000 0.000 0.234 10 N C 0.985 176.446 175.510 -0.081 0.000 0.908 10 N CA 1.111 54.124 53.050 -0.062 0.000 0.993 10 N CB -2.043 36.413 38.487 -0.051 0.000 1.075 10 N HN 0.214 nan 8.380 nan 0.000 0.603 11 V N 2.574 122.450 119.914 -0.063 0.000 2.469 11 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 11 V C 2.367 178.417 176.094 -0.073 0.000 1.064 11 V CA 2.264 64.532 62.300 -0.054 0.000 1.066 11 V CB -0.523 31.291 31.823 -0.014 0.000 0.667 11 V HN 0.571 nan 8.190 nan 0.000 0.461 12 N N 1.087 119.737 118.700 -0.084 0.000 2.364 12 N HA -0.222 4.518 4.740 -0.000 0.000 0.183 12 N C 1.525 176.980 175.510 -0.091 0.000 1.022 12 N CA 1.104 54.100 53.050 -0.089 0.000 0.883 12 N CB -0.413 38.021 38.487 -0.089 0.000 0.965 12 N HN 0.394 nan 8.380 nan 0.000 0.438 13 R N -0.026 120.412 120.500 -0.104 0.000 2.320 13 R HA 0.185 4.525 4.340 -0.000 0.000 0.211 13 R C 0.018 176.229 176.300 -0.147 0.000 0.931 13 R CA -0.616 55.416 56.100 -0.114 0.000 1.071 13 R CB -0.455 29.775 30.300 -0.117 0.000 1.025 13 R HN 0.169 nan 8.270 nan 0.000 0.495 14 L N 1.148 122.280 121.223 -0.152 0.000 2.578 14 L HA 0.036 4.376 4.340 -0.000 0.000 0.279 14 L C 1.330 178.151 176.870 -0.082 0.000 1.227 14 L CA 1.405 56.155 54.840 -0.150 0.000 0.900 14 L CB -0.156 41.859 42.059 -0.074 0.000 1.144 14 L HN 0.667 nan 8.230 nan 0.000 0.496 15 G N 2.077 110.845 108.800 -0.054 0.000 2.130 15 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.216 15 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.216 15 G C 0.410 175.301 174.900 -0.015 0.000 0.999 15 G CA 0.319 45.413 45.100 -0.009 0.000 0.686 15 G HN 0.900 nan 8.290 nan 0.000 0.515 16 S N -1.017 114.664 115.700 -0.032 0.000 2.846 16 S HA 0.618 5.088 4.470 -0.000 0.000 0.249 16 S C 0.329 174.924 174.600 -0.009 0.000 1.028 16 S CA 0.466 58.651 58.200 -0.025 0.000 1.043 16 S CB 0.508 63.681 63.200 -0.046 0.000 0.990 16 S HN 1.652 nan 8.310 nan 0.000 0.564 17 R N -1.783 118.727 120.500 0.016 0.000 2.829 17 R HA 0.530 4.870 4.340 -0.000 0.000 0.283 17 R C -0.857 175.520 176.300 0.129 0.000 1.013 17 R CA -0.326 55.809 56.100 0.057 0.000 0.848 17 R CB -0.697 29.632 30.300 0.049 0.000 1.291 17 R HN 0.136 nan 8.270 nan 0.000 0.496 18 E N 0.342 120.624 120.200 0.135 0.000 0.804 18 E HA -0.124 4.226 4.350 -0.000 0.000 0.289 18 E C -2.027 174.680 176.600 0.178 0.000 0.679 18 E CA 0.884 57.370 56.400 0.143 0.000 1.015 18 E CB -1.270 28.523 29.700 0.155 0.000 0.772 18 E HN 0.487 nan 8.360 nan 0.000 0.308 19 P HA -0.111 nan 4.420 nan 0.000 0.221 19 P C 0.970 178.303 177.300 0.055 0.000 1.150 19 P CA 1.342 64.502 63.100 0.100 0.000 0.800 19 P CB 0.327 32.065 31.700 0.063 0.000 0.787 20 E N -0.932 119.279 120.200 0.018 0.000 2.482 20 E HA -0.037 4.313 4.350 -0.000 0.000 0.196 20 E C 1.437 177.982 176.600 -0.091 0.000 1.047 20 E CA 0.606 56.991 56.400 -0.024 0.000 0.869 20 E CB -1.271 28.416 29.700 -0.022 0.000 0.836 20 E HN 0.107 nan 8.360 nan 0.000 0.520 21 V N -1.052 118.768 119.914 -0.156 0.000 2.922 21 V HA 0.124 4.244 4.120 -0.000 0.000 0.242 21 V C 1.101 176.805 176.094 -0.649 0.000 1.094 21 V CA 0.828 62.864 62.300 -0.441 0.000 1.106 21 V CB -0.240 31.218 31.823 -0.607 0.000 0.799 21 V HN 0.191 nan 8.190 nan 0.000 0.474 22 F N 0.205 120.160 119.950 0.007 0.000 2.680 22 F HA 0.640 5.167 4.527 -0.000 0.000 0.290 22 F C 1.220 177.031 175.800 0.018 0.000 1.114 22 F CA 0.698 58.706 58.000 0.014 0.000 1.333 22 F CB 0.708 39.719 39.000 0.018 0.000 1.091 22 F HN 0.257 nan 8.300 nan 0.000 0.606 23 G N -0.010 108.890 108.800 0.167 0.000 2.459 23 G HA2 0.218 4.178 3.960 -0.000 0.000 0.685 23 G HA3 0.218 4.178 3.960 -0.000 0.000 0.685 23 G C 0.330 175.293 174.900 0.105 0.000 1.303 23 G CA -0.439 44.726 45.100 0.109 0.000 0.907 23 G HN 0.250 nan 8.290 nan 0.000 0.632 24 R N 0.146 120.687 120.500 0.068 0.000 2.090 24 R HA 0.192 4.532 4.340 -0.000 0.000 0.228 24 R C 1.831 178.154 176.300 0.039 0.000 1.110 24 R CA 2.335 58.464 56.100 0.050 0.000 0.973 24 R CB -1.290 29.031 30.300 0.036 0.000 0.869 24 R HN 1.401 nan 8.270 nan 0.000 0.440 25 Q N 0.836 120.658 119.800 0.037 0.000 2.651 25 Q HA 0.228 4.568 4.340 -0.000 0.000 0.224 25 Q C -0.226 175.777 176.000 0.006 0.000 1.094 25 Q CA 0.437 56.251 55.803 0.019 0.000 1.018 25 Q CB 0.159 28.912 28.738 0.025 0.000 1.292 25 Q HN 0.460 nan 8.270 nan 0.000 0.588 26 T N -2.848 111.695 114.554 -0.019 0.000 2.940 26 T HA 0.313 4.663 4.350 -0.000 0.000 0.288 26 T C 0.713 175.376 174.700 -0.062 0.000 1.045 26 T CA -0.920 61.156 62.100 -0.042 0.000 1.018 26 T CB 1.052 69.888 68.868 -0.055 0.000 1.151 26 T HN 0.537 nan 8.240 nan 0.000 0.529 27 L N 1.028 122.203 121.223 -0.081 0.000 2.131 27 L HA 0.028 4.368 4.340 -0.000 0.000 0.210 27 L C 2.462 179.225 176.870 -0.178 0.000 1.092 27 L CA 2.075 56.843 54.840 -0.119 0.000 0.759 27 L CB -1.290 40.703 42.059 -0.110 0.000 0.903 27 L HN 0.960 nan 8.230 nan 0.000 0.435 28 T N -0.799 113.660 114.554 -0.159 0.000 2.777 28 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 28 T C 1.459 176.052 174.700 -0.179 0.000 1.040 28 T CA 1.363 63.350 62.100 -0.189 0.000 1.141 28 T CB -0.348 68.436 68.868 -0.141 0.000 0.868 28 T HN 0.357 nan 8.240 nan 0.000 0.444 29 D N 1.164 121.492 120.400 -0.120 0.000 2.106 29 D HA -0.071 4.569 4.640 -0.000 0.000 0.191 29 D C 2.059 178.298 176.300 -0.102 0.000 0.997 29 D CA 0.956 54.905 54.000 -0.087 0.000 0.834 29 D CB -0.475 40.296 40.800 -0.048 0.000 0.956 29 D HN 0.347 nan 8.370 nan 0.000 0.448 30 I N 0.657 121.156 120.570 -0.119 0.000 2.163 30 I HA -0.257 3.913 4.170 -0.000 0.000 0.243 30 I C 2.450 178.437 176.117 -0.216 0.000 1.085 30 I CA 1.147 62.369 61.300 -0.131 0.000 1.347 30 I CB -0.218 37.688 38.000 -0.157 0.000 1.044 30 I HN 0.018 nan 8.210 nan 0.000 0.408 31 E N 0.459 120.428 120.200 -0.386 0.000 2.085 31 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 31 E C 2.061 178.416 176.600 -0.408 0.000 0.994 31 E CA 2.026 57.994 56.400 -0.719 0.000 0.801 31 E CB 0.061 29.163 29.700 -0.997 0.000 0.743 31 E HN 0.406 nan 8.360 nan 0.000 0.453 32 T N 0.989 115.389 114.554 -0.256 0.000 2.684 32 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 32 T C 1.139 175.862 174.700 0.038 0.000 1.036 32 T CA 1.562 63.602 62.100 -0.101 0.000 1.148 32 T CB -0.392 68.425 68.868 -0.084 0.000 0.863 32 T HN 0.228 nan 8.240 nan 0.000 0.436 33 D N 0.951 121.362 120.400 0.018 0.000 2.117 33 D HA 0.012 4.652 4.640 -0.000 0.000 0.198 33 D C 2.031 178.416 176.300 0.142 0.000 0.982 33 D CA 0.595 54.645 54.000 0.083 0.000 0.828 33 D CB -0.492 40.340 40.800 0.054 0.000 0.967 33 D HN 0.254 nan 8.370 nan 0.000 0.464 34 L N -0.477 120.816 121.223 0.117 0.000 2.201 34 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 34 L C 2.047 179.131 176.870 0.357 0.000 1.105 34 L CA 0.521 55.461 54.840 0.166 0.000 0.775 34 L CB -0.127 42.051 42.059 0.198 0.000 0.913 34 L HN -0.059 nan 8.230 nan 0.000 0.440 35 F N 0.332 120.379 119.950 0.163 0.000 2.146 35 F HA -0.222 4.305 4.527 0.000 0.000 0.298 35 F C 2.563 178.460 175.800 0.162 0.000 1.096 35 F CA 1.339 59.443 58.000 0.173 0.000 1.275 35 F CB -0.421 38.641 39.000 0.102 0.000 1.008 35 F HN 0.111 nan 8.300 nan 0.000 0.480 36 Q N -0.950 119.021 119.800 0.285 0.000 2.045 36 Q HA -0.290 4.050 4.340 -0.000 0.000 0.206 36 Q C 2.322 178.442 176.000 0.201 0.000 0.991 36 Q CA 2.318 58.234 55.803 0.189 0.000 0.851 36 Q CB -0.790 28.050 28.738 0.170 0.000 0.911 36 Q HN 0.531 nan 8.270 nan 0.000 0.418 37 F N 0.777 120.773 119.950 0.077 0.000 2.171 37 F HA -0.215 4.312 4.527 0.000 0.000 0.300 37 F C 2.121 177.945 175.800 0.040 0.000 1.090 37 F CA 0.992 59.032 58.000 0.068 0.000 1.293 37 F CB -0.031 39.028 39.000 0.099 0.000 1.013 37 F HN 0.044 nan 8.300 nan 0.000 0.486 38 A N 0.128 123.180 122.820 0.387 0.000 1.930 38 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 38 A C 1.969 179.535 177.584 -0.031 0.000 1.175 38 A CA 1.733 53.875 52.037 0.175 0.000 0.627 38 A CB -1.016 18.001 19.000 0.029 0.000 0.815 38 A HN 0.416 nan 8.150 nan 0.000 0.443 39 E N -0.701 119.428 120.200 -0.119 0.000 2.028 39 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 39 E C 2.404 178.964 176.600 -0.067 0.000 0.988 39 E CA 0.934 57.239 56.400 -0.159 0.000 0.799 39 E CB -0.832 28.776 29.700 -0.153 0.000 0.755 39 E HN 0.817 nan 8.360 nan 0.000 0.447 40 A N -0.305 122.506 122.820 -0.014 0.000 2.234 40 A HA 0.087 4.407 4.320 -0.000 0.000 0.216 40 A C 1.878 179.454 177.584 -0.013 0.000 1.167 40 A CA 1.744 53.781 52.037 0.001 0.000 0.698 40 A CB -0.614 18.380 19.000 -0.010 0.000 0.779 40 A HN 0.719 nan 8.150 nan 0.000 0.475 41 L N -3.759 117.470 121.223 0.009 0.000 3.439 41 L HA 0.537 4.877 4.340 -0.000 0.000 0.313 41 L C 0.792 177.737 176.870 0.125 0.000 1.292 41 L CA 0.589 55.429 54.840 -0.001 0.000 1.020 41 L CB -1.621 40.367 42.059 -0.119 0.000 1.424 41 L HN 0.533 nan 8.230 nan 0.000 0.612 42 H N -0.114 118.933 119.070 -0.037 0.000 2.921 42 H HA -0.164 4.392 4.556 0.000 0.000 0.281 42 H C 0.345 175.649 175.328 -0.041 0.000 1.165 42 H CA 1.580 57.603 56.048 -0.040 0.000 1.151 42 H CB -1.126 28.614 29.762 -0.036 0.000 1.311 42 H HN 0.900 nan 8.280 nan 0.000 0.361 43 I N -2.777 117.782 120.570 -0.018 0.000 3.067 43 I HA 0.505 4.675 4.170 -0.000 0.000 0.312 43 I C -0.227 175.828 176.117 -0.104 0.000 1.073 43 I CA -1.351 59.925 61.300 -0.039 0.000 1.016 43 I CB 2.147 40.180 38.000 0.054 0.000 1.227 43 I HN -0.075 nan 8.210 nan 0.000 0.456 44 Q N 2.861 122.591 119.800 -0.117 0.000 2.312 44 Q HA 0.718 5.058 4.340 -0.000 0.000 0.263 44 Q C -1.364 174.716 176.000 0.134 0.000 0.995 44 Q CA -0.708 55.027 55.803 -0.113 0.000 0.853 44 Q CB 3.076 31.596 28.738 -0.362 0.000 1.300 44 Q HN 0.498 nan 8.270 nan 0.000 0.448 45 L N 1.358 122.695 121.223 0.191 0.000 2.381 45 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 45 L C -0.560 176.438 176.870 0.213 0.000 0.997 45 L CA -0.700 54.243 54.840 0.172 0.000 0.818 45 L CB 2.511 44.601 42.059 0.052 0.000 1.310 45 L HN 0.591 nan 8.230 nan 0.000 0.416 46 T N 2.060 116.599 114.554 -0.024 0.000 2.841 46 T HA 0.571 4.921 4.350 -0.000 0.000 0.285 46 T C -0.718 173.808 174.700 -0.289 0.000 0.991 46 T CA -0.321 61.802 62.100 0.038 0.000 0.966 46 T CB 0.789 69.758 68.868 0.169 0.000 0.962 46 T HN 0.085 nan 8.240 nan 0.000 0.438 47 F N 2.852 122.846 119.950 0.072 0.000 2.399 47 F HA 0.752 5.279 4.527 -0.000 0.000 0.334 47 F C -0.217 175.664 175.800 0.134 0.000 1.097 47 F CA -1.126 56.895 58.000 0.036 0.000 1.076 47 F CB 1.125 40.101 39.000 -0.040 0.000 1.162 47 F HN 0.464 nan 8.300 nan 0.000 0.495 48 F N 3.565 123.572 119.950 0.094 0.000 2.605 48 F HA 0.345 4.872 4.527 -0.000 0.000 0.320 48 F C -1.394 174.427 175.800 0.034 0.000 1.159 48 F CA -0.522 57.507 58.000 0.047 0.000 0.999 48 F CB 1.301 40.307 39.000 0.009 0.000 1.258 48 F HN 0.397 nan 8.300 nan 0.000 0.464 49 Q N 4.166 123.566 119.800 -0.668 0.000 2.377 49 Q HA 0.711 5.051 4.340 -0.000 0.000 0.271 49 Q C -1.745 173.755 176.000 -0.833 0.000 1.077 49 Q CA -0.327 55.138 55.803 -0.563 0.000 0.820 49 Q CB 2.363 30.942 28.738 -0.264 0.000 1.347 49 Q HN 0.808 nan 8.270 nan 0.000 0.444 50 S N 2.352 117.754 115.700 -0.497 0.000 2.537 50 S HA 0.403 4.873 4.470 -0.000 0.000 0.271 50 S C -0.558 173.992 174.600 -0.083 0.000 1.148 50 S CA -0.530 57.509 58.200 -0.269 0.000 0.868 50 S CB 0.838 63.932 63.200 -0.178 0.000 1.115 50 S HN 0.694 nan 8.310 nan 0.000 0.461 51 N N 1.809 120.515 118.700 0.010 0.000 2.336 51 N HA 0.084 4.824 4.740 -0.000 0.000 0.189 51 N C -0.455 174.996 175.510 -0.098 0.000 1.113 51 N CA 0.303 53.324 53.050 -0.048 0.000 0.858 51 N CB -0.041 38.389 38.487 -0.096 0.000 0.970 51 N HN 0.594 nan 8.380 nan 0.000 0.471 52 H N 0.644 119.697 119.070 -0.028 0.000 2.488 52 H HA 0.078 4.634 4.556 -0.000 0.000 0.322 52 H C 0.939 176.262 175.328 -0.008 0.000 1.078 52 H CA -0.227 55.818 56.048 -0.006 0.000 1.260 52 H CB 2.284 32.055 29.762 0.014 0.000 1.425 52 H HN 0.205 nan 8.280 nan 0.000 0.471 53 E N 3.300 123.543 120.200 0.072 0.000 2.058 53 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 53 E C 2.011 178.633 176.600 0.037 0.000 0.997 53 E CA 1.284 57.694 56.400 0.016 0.000 0.801 53 E CB -0.190 29.496 29.700 -0.024 0.000 0.746 53 E HN 0.917 nan 8.360 nan 0.000 0.450 54 G N 0.729 109.569 108.800 0.066 0.000 2.442 54 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.219 54 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.219 54 G C 1.199 176.118 174.900 0.031 0.000 1.141 54 G CA 1.093 46.216 45.100 0.037 0.000 0.763 54 G HN 0.275 nan 8.290 nan 0.000 0.554 55 D N 0.405 120.859 120.400 0.090 0.000 2.144 55 D HA -0.041 4.599 4.640 -0.000 0.000 0.200 55 D C 2.687 179.081 176.300 0.156 0.000 0.978 55 D CA 0.345 54.426 54.000 0.135 0.000 0.833 55 D CB -0.215 40.729 40.800 0.239 0.000 0.961 55 D HN 0.281 nan 8.370 nan 0.000 0.470 56 L N 0.357 121.655 121.223 0.124 0.000 2.083 56 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 56 L C 2.483 179.347 176.870 -0.009 0.000 1.083 56 L CA 0.797 55.692 54.840 0.091 0.000 0.752 56 L CB -0.401 41.681 42.059 0.038 0.000 0.899 56 L HN 0.039 nan 8.230 nan 0.000 0.433 57 I N -0.118 120.406 120.570 -0.076 0.000 2.315 57 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 57 I C 2.156 178.028 176.117 -0.408 0.000 1.117 57 I CA 1.076 62.239 61.300 -0.228 0.000 1.404 57 I CB -0.303 37.565 38.000 -0.220 0.000 1.071 57 I HN 0.233 nan 8.210 nan 0.000 0.419 58 D N 1.096 121.355 120.400 -0.235 0.000 2.097 58 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 58 D C 2.277 178.513 176.300 -0.106 0.000 0.989 58 D CA 1.646 55.546 54.000 -0.167 0.000 0.827 58 D CB -0.190 40.564 40.800 -0.077 0.000 0.966 58 D HN 0.327 nan 8.370 nan 0.000 0.456 59 A N 0.473 123.242 122.820 -0.085 0.000 1.933 59 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 59 A C 2.382 179.966 177.584 0.001 0.000 1.175 59 A CA 0.898 52.895 52.037 -0.068 0.000 0.628 59 A CB -0.649 18.316 19.000 -0.058 0.000 0.814 59 A HN 0.202 nan 8.150 nan 0.000 0.444 60 I N -1.238 119.327 120.570 -0.008 0.000 2.202 60 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 60 I C 2.410 178.614 176.117 0.145 0.000 1.091 60 I CA 1.516 62.847 61.300 0.052 0.000 1.368 60 I CB -0.627 37.395 38.000 0.037 0.000 1.058 60 I HN 0.468 nan 8.210 nan 0.000 0.410 61 H N 0.391 119.477 119.070 0.026 0.000 2.319 61 H HA -0.196 4.360 4.556 -0.000 0.000 0.299 61 H C 1.899 177.237 175.328 0.016 0.000 1.092 61 H CA 1.370 57.429 56.048 0.020 0.000 1.302 61 H CB -0.013 29.757 29.762 0.013 0.000 1.373 61 H HN 0.381 nan 8.280 nan 0.000 0.497 62 E N 0.360 120.642 120.200 0.137 0.000 2.418 62 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 62 E C 2.228 178.867 176.600 0.064 0.000 1.026 62 E CA 0.362 56.802 56.400 0.066 0.000 0.862 62 E CB 0.157 29.869 29.700 0.021 0.000 0.799 62 E HN 0.436 nan 8.360 nan 0.000 0.518 63 A N 1.160 124.057 122.820 0.128 0.000 1.969 63 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 63 A C 2.012 179.676 177.584 0.132 0.000 1.169 63 A CA 1.526 53.703 52.037 0.234 0.000 0.635 63 A CB -0.315 18.835 19.000 0.250 0.000 0.810 63 A HN 0.180 nan 8.150 nan 0.000 0.445 64 E N 0.500 120.751 120.200 0.086 0.000 2.097 64 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 64 E C 1.604 178.210 176.600 0.009 0.000 1.000 64 E CA 1.878 58.309 56.400 0.052 0.000 0.804 64 E CB -0.190 29.535 29.700 0.043 0.000 0.740 64 E HN 0.726 nan 8.360 nan 0.000 0.454 65 E N -1.043 119.141 120.200 -0.026 0.000 2.479 65 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 65 E C 1.341 177.861 176.600 -0.134 0.000 1.049 65 E CA 0.146 56.510 56.400 -0.061 0.000 0.870 65 E CB 0.333 30.000 29.700 -0.056 0.000 0.944 65 E HN 0.314 nan 8.360 nan 0.000 0.492 66 Q N -0.926 118.734 119.800 -0.233 0.000 2.279 66 Q HA 0.091 4.431 4.340 -0.000 0.000 0.261 66 Q C -0.466 175.170 176.000 -0.607 0.000 0.796 66 Q CA 0.003 55.512 55.803 -0.490 0.000 0.971 66 Q CB 0.724 29.003 28.738 -0.764 0.000 1.179 66 Q HN 0.090 nan 8.270 nan 0.000 0.505 67 Y N -0.573 119.688 120.300 -0.066 0.000 2.630 67 Y HA 0.379 4.929 4.550 -0.000 0.000 0.337 67 Y C 0.846 176.749 175.900 0.005 0.000 1.051 67 Y CA -0.520 57.528 58.100 -0.087 0.000 1.121 67 Y CB 1.940 40.317 38.460 -0.138 0.000 1.299 67 Y HN 0.015 nan 8.280 nan 0.000 0.498 68 S N -1.308 114.531 115.700 0.231 0.000 2.559 68 S HA 0.629 5.099 4.470 -0.000 0.000 0.226 68 S C 0.262 175.078 174.600 0.360 0.000 1.000 68 S CA 0.139 58.473 58.200 0.222 0.000 0.948 68 S CB 0.379 63.666 63.200 0.145 0.000 0.870 68 S HN 1.042 nan 8.310 nan 0.000 0.497 69 G N 0.610 109.685 108.800 0.459 0.000 2.519 69 G HA2 0.565 4.525 3.960 -0.000 0.000 0.292 69 G HA3 0.565 4.525 3.960 -0.000 0.000 0.292 69 G C -1.893 173.103 174.900 0.161 0.000 1.507 69 G CA -0.902 44.375 45.100 0.295 0.000 0.806 69 G HN 0.246 nan 8.290 nan 0.000 0.523 70 I N 0.339 120.918 120.570 0.015 0.000 2.545 70 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 70 I C -0.497 175.576 176.117 -0.073 0.000 1.040 70 I CA -1.243 60.030 61.300 -0.045 0.000 1.068 70 I CB 2.497 40.479 38.000 -0.031 0.000 1.251 70 I HN 0.199 nan 8.210 nan 0.000 0.424 71 V N 6.440 126.307 119.914 -0.079 0.000 2.328 71 V HA 0.368 4.488 4.120 -0.000 0.000 0.278 71 V C -0.482 175.600 176.094 -0.021 0.000 1.021 71 V CA -0.539 61.730 62.300 -0.052 0.000 0.838 71 V CB 1.538 33.356 31.823 -0.009 0.000 0.999 71 V HN 0.398 nan 8.190 nan 0.000 0.447 72 L N 5.300 126.491 121.223 -0.053 0.000 2.325 72 L HA 0.650 4.990 4.340 -0.000 0.000 0.281 72 L C -0.389 176.399 176.870 -0.137 0.000 1.004 72 L CA -0.038 54.768 54.840 -0.057 0.000 0.823 72 L CB 1.669 43.694 42.059 -0.057 0.000 1.236 72 L HN 0.581 nan 8.230 nan 0.000 0.415 73 N N 6.776 125.398 118.700 -0.130 0.000 2.706 73 N HA 0.447 5.187 4.740 -0.000 0.000 0.240 73 N C -2.276 173.141 175.510 -0.155 0.000 1.039 73 N CA -2.098 50.798 53.050 -0.256 0.000 0.888 73 N CB 1.580 39.955 38.487 -0.188 0.000 1.128 73 N HN 0.457 nan 8.380 nan 0.000 0.512 74 P HA 0.172 nan 4.420 nan 0.000 0.255 74 P C 0.765 178.036 177.300 -0.049 0.000 1.248 74 P CA 0.332 63.380 63.100 -0.087 0.000 0.807 74 P CB 0.136 31.779 31.700 -0.094 0.000 1.150 75 G N 1.339 110.136 108.800 -0.005 0.000 2.575 75 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.267 75 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.267 75 G C 1.109 176.067 174.900 0.096 0.000 1.264 75 G CA 0.254 45.401 45.100 0.078 0.000 0.935 75 G HN 0.306 nan 8.290 nan 0.000 0.568 76 A N -0.771 122.130 122.820 0.136 0.000 2.186 76 A HA 0.170 4.490 4.320 -0.000 0.000 0.219 76 A C 2.576 180.205 177.584 0.076 0.000 1.159 76 A CA 2.136 54.313 52.037 0.233 0.000 0.680 76 A CB -0.406 18.819 19.000 0.375 0.000 0.787 76 A HN 1.024 nan 8.150 nan 0.000 0.467 77 L N -0.809 120.331 121.223 -0.138 0.000 2.265 77 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 77 L C 2.772 179.392 176.870 -0.416 0.000 1.117 77 L CA 1.160 55.733 54.840 -0.445 0.000 0.782 77 L CB -0.522 41.318 42.059 -0.365 0.000 0.914 77 L HN 0.496 nan 8.230 nan 0.000 0.441 78 S N -0.452 115.036 115.700 -0.353 0.000 2.392 78 S HA -0.238 4.232 4.470 -0.000 0.000 0.232 78 S C 1.942 176.300 174.600 -0.403 0.000 1.041 78 S CA 1.472 59.444 58.200 -0.380 0.000 1.026 78 S CB -0.308 62.590 63.200 -0.503 0.000 0.845 78 S HN 0.531 nan 8.310 nan 0.000 0.465 79 H N -1.020 118.082 119.070 0.053 0.000 2.548 79 H HA 0.121 4.677 4.556 -0.000 0.000 0.268 79 H C 1.253 176.653 175.328 0.120 0.000 0.975 79 H CA 1.351 57.474 56.048 0.125 0.000 1.195 79 H CB -0.157 29.784 29.762 0.299 0.000 1.397 79 H HN 0.914 nan 8.280 nan 0.000 0.572 80 Y N -2.929 117.305 120.300 -0.111 0.000 2.617 80 Y HA 0.360 4.910 4.550 -0.000 0.000 0.280 80 Y C 0.748 176.484 175.900 -0.273 0.000 1.005 80 Y CA -0.358 57.623 58.100 -0.197 0.000 1.194 80 Y CB 0.123 38.546 38.460 -0.062 0.000 1.405 80 Y HN -0.111 nan 8.280 nan 0.000 0.580 81 S N 1.658 117.047 115.700 -0.518 0.000 3.517 81 S HA 0.164 4.634 4.470 -0.000 0.000 0.284 81 S C 0.414 174.897 174.600 -0.195 0.000 1.260 81 S CA -0.353 57.632 58.200 -0.358 0.000 0.975 81 S CB -0.905 62.073 63.200 -0.370 0.000 1.540 81 S HN 0.498 nan 8.310 nan 0.000 0.506 82 Y N 2.217 122.513 120.300 -0.008 0.000 2.333 82 Y HA -0.151 4.399 4.550 -0.000 0.000 0.290 82 Y C 2.456 178.361 175.900 0.009 0.000 1.144 82 Y CA 0.950 59.059 58.100 0.014 0.000 1.228 82 Y CB -0.132 38.350 38.460 0.037 0.000 0.985 82 Y HN 0.770 nan 8.280 nan 0.000 0.542 83 A N -0.099 122.797 122.820 0.127 0.000 2.014 83 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 83 A C 2.088 179.701 177.584 0.049 0.000 1.163 83 A CA 1.188 53.276 52.037 0.085 0.000 0.652 83 A CB -0.734 18.301 19.000 0.058 0.000 0.808 83 A HN 0.513 nan 8.150 nan 0.000 0.449 84 I N -1.187 119.386 120.570 0.005 0.000 2.333 84 I HA -0.166 4.004 4.170 -0.000 0.000 0.246 84 I C 2.650 178.780 176.117 0.022 0.000 1.106 84 I CA 1.029 62.321 61.300 -0.013 0.000 1.411 84 I CB -0.287 37.675 38.000 -0.063 0.000 1.082 84 I HN 0.359 nan 8.210 nan 0.000 0.420 85 R N 1.244 121.766 120.500 0.037 0.000 2.094 85 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 85 R C 1.676 178.028 176.300 0.087 0.000 1.137 85 R CA 2.356 58.498 56.100 0.071 0.000 0.943 85 R CB -0.329 30.044 30.300 0.121 0.000 0.850 85 R HN 0.274 nan 8.270 nan 0.000 0.433 86 D N 0.059 120.520 120.400 0.102 0.000 2.178 86 D HA -0.069 4.571 4.640 -0.000 0.000 0.202 86 D C 1.682 178.050 176.300 0.115 0.000 0.974 86 D CA 1.303 55.361 54.000 0.098 0.000 0.841 86 D CB -0.155 40.702 40.800 0.095 0.000 0.953 86 D HN 0.404 nan 8.370 nan 0.000 0.478 87 A N 0.453 123.355 122.820 0.137 0.000 1.873 87 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 87 A C 2.475 180.147 177.584 0.147 0.000 1.186 87 A CA 1.132 53.293 52.037 0.207 0.000 0.616 87 A CB -0.769 18.306 19.000 0.125 0.000 0.823 87 A HN 0.128 nan 8.150 nan 0.000 0.442 88 V N 0.190 120.158 119.914 0.091 0.000 2.332 88 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 88 V C 2.653 178.787 176.094 0.067 0.000 1.055 88 V CA 2.362 64.704 62.300 0.071 0.000 1.038 88 V CB -0.887 30.965 31.823 0.047 0.000 0.651 88 V HN 0.534 nan 8.190 nan 0.000 0.450 89 S N 0.450 116.189 115.700 0.065 0.000 2.474 89 S HA -0.105 4.365 4.470 -0.000 0.000 0.235 89 S C 1.911 176.536 174.600 0.042 0.000 0.997 89 S CA 1.303 59.535 58.200 0.052 0.000 0.949 89 S CB -0.215 63.015 63.200 0.050 0.000 0.766 89 S HN 0.824 nan 8.310 nan 0.000 0.517 90 S N 0.917 116.645 115.700 0.047 0.000 2.577 90 S HA 0.308 4.778 4.470 -0.000 0.000 0.219 90 S C 0.428 175.032 174.600 0.008 0.000 0.962 90 S CA -0.758 57.448 58.200 0.011 0.000 0.921 90 S CB -0.667 62.518 63.200 -0.025 0.000 0.789 90 S HN 0.575 nan 8.310 nan 0.000 0.497 91 I N -1.376 119.218 120.570 0.041 0.000 2.910 91 I HA 0.647 4.817 4.170 -0.000 0.000 0.310 91 I C 0.905 177.048 176.117 0.043 0.000 1.043 91 I CA -0.853 60.474 61.300 0.044 0.000 1.053 91 I CB 1.960 40.004 38.000 0.073 0.000 1.242 91 I HN 0.054 nan 8.210 nan 0.000 0.452 92 S N 3.282 119.007 115.700 0.042 0.000 2.548 92 S HA 0.320 4.790 4.470 -0.000 0.000 0.215 92 S C 0.599 175.233 174.600 0.057 0.000 0.976 92 S CA -0.427 57.799 58.200 0.044 0.000 0.908 92 S CB -0.440 62.781 63.200 0.035 0.000 0.781 92 S HN 0.551 nan 8.310 nan 0.000 0.519 93 L N 2.995 124.259 121.223 0.070 0.000 2.439 93 L HA 0.369 4.709 4.340 -0.000 0.000 0.269 93 L C -2.148 174.770 176.870 0.081 0.000 1.179 93 L CA -2.057 52.834 54.840 0.086 0.000 0.828 93 L CB -0.054 42.068 42.059 0.106 0.000 1.106 93 L HN 0.083 nan 8.230 nan 0.000 0.467 94 P HA 0.130 nan 4.420 nan 0.000 0.271 94 P C -0.851 176.492 177.300 0.071 0.000 1.220 94 P CA -0.068 63.087 63.100 0.091 0.000 0.768 94 P CB 1.166 32.932 31.700 0.111 0.000 0.848 95 V N 4.304 124.251 119.914 0.054 0.000 2.604 95 V HA 0.360 4.480 4.120 -0.000 0.000 0.305 95 V C 0.099 176.191 176.094 -0.003 0.000 1.043 95 V CA -0.755 61.556 62.300 0.020 0.000 0.888 95 V CB 2.461 34.294 31.823 0.017 0.000 0.995 95 V HN 0.268 nan 8.190 nan 0.000 0.429 96 V N 3.336 123.228 119.914 -0.037 0.000 2.487 96 V HA 0.430 4.550 4.120 -0.000 0.000 0.298 96 V C -0.084 175.955 176.094 -0.091 0.000 1.028 96 V CA -0.654 61.598 62.300 -0.080 0.000 0.860 96 V CB 1.714 33.474 31.823 -0.105 0.000 0.991 96 V HN 0.952 nan 8.190 nan 0.000 0.427 97 E N 3.360 123.508 120.200 -0.087 0.000 2.283 97 E HA 0.612 4.962 4.350 -0.000 0.000 0.278 97 E C -1.514 174.999 176.600 -0.145 0.000 1.027 97 E CA -0.333 56.007 56.400 -0.100 0.000 0.843 97 E CB 1.721 31.404 29.700 -0.028 0.000 1.062 97 E HN 0.493 nan 8.360 nan 0.000 0.401 98 V N 5.257 124.997 119.914 -0.291 0.000 2.638 98 V HA 0.332 4.452 4.120 -0.000 0.000 0.306 98 V C -0.827 174.899 176.094 -0.614 0.000 1.052 98 V CA -0.779 61.297 62.300 -0.372 0.000 0.885 98 V CB 1.901 33.431 31.823 -0.490 0.000 0.999 98 V HN 0.714 nan 8.190 nan 0.000 0.424 99 H N 4.485 123.435 119.070 -0.200 0.000 2.679 99 H HA 0.424 4.980 4.556 -0.000 0.000 0.360 99 H C -0.092 175.157 175.328 -0.132 0.000 1.105 99 H CA -0.557 55.406 56.048 -0.143 0.000 1.196 99 H CB 2.760 32.458 29.762 -0.106 0.000 1.636 99 H HN 0.408 nan 8.280 nan 0.000 0.531 100 L N 1.556 122.799 121.223 0.033 0.000 2.102 100 L HA -0.058 4.282 4.340 -0.000 0.000 0.202 100 L C 1.305 178.183 176.870 0.015 0.000 1.076 100 L CA 0.975 55.834 54.840 0.031 0.000 0.761 100 L CB -0.232 41.903 42.059 0.127 0.000 0.921 100 L HN 0.512 nan 8.230 nan 0.000 0.444 101 S N -0.548 115.157 115.700 0.008 0.000 2.614 101 S HA 0.119 4.589 4.470 -0.000 0.000 0.265 101 S C 0.314 174.831 174.600 -0.139 0.000 1.303 101 S CA -0.701 57.416 58.200 -0.138 0.000 1.000 101 S CB 0.462 63.465 63.200 -0.328 0.000 0.935 101 S HN 0.218 nan 8.310 nan 0.000 0.551 102 N N 1.112 119.714 118.700 -0.165 0.000 2.466 102 N HA 0.115 4.855 4.740 -0.000 0.000 0.263 102 N C 0.879 176.237 175.510 -0.255 0.000 1.178 102 N CA -0.262 52.687 53.050 -0.168 0.000 0.983 102 N CB -0.672 37.756 38.487 -0.097 0.000 1.331 102 N HN 0.693 nan 8.380 nan 0.000 0.500 103 L N 2.775 123.751 121.223 -0.412 0.000 2.129 103 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 103 L C 1.286 177.920 176.870 -0.393 0.000 1.087 103 L CA 1.348 55.911 54.840 -0.463 0.000 0.757 103 L CB -0.575 41.113 42.059 -0.619 0.000 0.896 103 L HN 0.569 nan 8.230 nan 0.000 0.434 104 Y N -0.174 119.980 120.300 -0.243 0.000 2.333 104 Y HA -0.140 4.410 4.550 -0.000 0.000 0.290 104 Y C 2.475 178.144 175.900 -0.386 0.000 1.144 104 Y CA 0.379 58.165 58.100 -0.523 0.000 1.228 104 Y CB -0.355 37.867 38.460 -0.397 0.000 0.985 104 Y HN 0.159 nan 8.280 nan 0.000 0.542 105 A N -0.022 122.747 122.820 -0.086 0.000 2.251 105 A HA 0.147 4.467 4.320 -0.000 0.000 0.209 105 A C 1.161 178.733 177.584 -0.020 0.000 1.187 105 A CA -0.082 51.927 52.037 -0.046 0.000 0.823 105 A CB -0.168 18.795 19.000 -0.062 0.000 0.846 105 A HN 0.273 nan 8.150 nan 0.000 0.486 106 R N -0.280 120.217 120.500 -0.005 0.000 2.917 106 R HA 0.462 4.802 4.340 -0.000 0.000 0.220 106 R C -0.599 175.676 176.300 -0.040 0.000 1.485 106 R CA -0.924 55.144 56.100 -0.054 0.000 1.037 106 R CB 0.088 30.304 30.300 -0.140 0.000 1.929 106 R HN 0.215 nan 8.270 nan 0.000 0.526 107 E N 1.315 121.388 120.200 -0.211 0.000 2.418 107 E HA -0.092 4.258 4.350 -0.000 0.000 0.261 107 E C 0.551 176.798 176.600 -0.588 0.000 1.070 107 E CA 0.213 56.437 56.400 -0.293 0.000 0.931 107 E CB 0.451 29.989 29.700 -0.271 0.000 0.954 107 E HN 0.505 nan 8.360 nan 0.000 0.439 108 E N 1.342 121.203 120.200 -0.564 0.000 2.160 108 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 108 E C 1.494 177.706 176.600 -0.646 0.000 0.991 108 E CA 1.251 57.148 56.400 -0.837 0.000 0.810 108 E CB -0.154 29.345 29.700 -0.335 0.000 0.742 108 E HN 0.682 nan 8.360 nan 0.000 0.466 109 F N -0.157 119.568 119.950 -0.374 0.000 2.365 109 F HA 0.011 4.538 4.527 0.000 0.000 0.300 109 F C 1.724 177.223 175.800 -0.503 0.000 1.090 109 F CA 0.514 58.328 58.000 -0.310 0.000 1.408 109 F CB -0.243 38.629 39.000 -0.213 0.000 1.060 109 F HN -0.171 nan 8.300 nan 0.000 0.534 110 R N -0.139 119.643 120.500 -1.197 0.000 2.313 110 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 110 R C 0.919 176.979 176.300 -0.400 0.000 0.958 110 R CA 0.547 55.939 56.100 -1.180 0.000 1.047 110 R CB -0.715 29.068 30.300 -0.860 0.000 0.955 110 R HN 0.573 nan 8.270 nan 0.000 0.481 111 H N 0.173 119.076 119.070 -0.278 0.000 2.547 111 H HA 0.045 4.601 4.556 0.000 0.000 0.266 111 H C 0.598 175.999 175.328 0.121 0.000 0.988 111 H CA -0.184 55.870 56.048 0.011 0.000 1.147 111 H CB 0.387 30.199 29.762 0.084 0.000 1.365 111 H HN 0.118 nan 8.280 nan 0.000 0.589 112 Q N 1.266 121.185 119.800 0.199 0.000 2.375 112 Q HA 0.329 4.669 4.340 -0.000 0.000 0.271 112 Q C -1.341 174.811 176.000 0.253 0.000 1.074 112 Q CA -0.802 55.124 55.803 0.206 0.000 0.808 112 Q CB 2.651 31.484 28.738 0.158 0.000 1.327 112 Q HN 0.048 nan 8.270 nan 0.000 0.441 113 S N 1.792 117.586 115.700 0.157 0.000 2.478 113 S HA 0.366 4.836 4.470 -0.000 0.000 0.312 113 S C 0.593 175.217 174.600 0.041 0.000 1.094 113 S CA -0.279 57.968 58.200 0.078 0.000 1.081 113 S CB 1.104 64.335 63.200 0.051 0.000 1.007 113 S HN 0.634 nan 8.310 nan 0.000 0.475 114 V N 4.149 124.039 119.914 -0.040 0.000 3.623 114 V HA 0.300 4.420 4.120 -0.000 0.000 0.271 114 V C 1.286 177.378 176.094 -0.003 0.000 1.248 114 V CA 0.706 62.973 62.300 -0.055 0.000 1.156 114 V CB -0.906 30.694 31.823 -0.372 0.000 0.870 114 V HN 0.840 nan 8.190 nan 0.000 0.453 115 I N 1.085 121.644 120.570 -0.019 0.000 2.628 115 I HA 0.147 4.317 4.170 -0.000 0.000 0.255 115 I C 2.870 179.001 176.117 0.024 0.000 1.119 115 I CA 1.118 62.418 61.300 0.000 0.000 1.448 115 I CB -0.496 37.490 38.000 -0.024 0.000 1.133 115 I HN 0.273 nan 8.210 nan 0.000 0.438 116 A N 1.861 124.698 122.820 0.029 0.000 1.917 116 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 116 A C -0.019 177.585 177.584 0.033 0.000 1.182 116 A CA 1.873 53.928 52.037 0.031 0.000 0.633 116 A CB -2.075 16.950 19.000 0.041 0.000 0.819 116 A HN 0.275 nan 8.150 nan 0.000 0.448 117 P HA -0.124 nan 4.420 nan 0.000 0.220 117 P C 1.194 178.519 177.300 0.041 0.000 1.144 117 P CA 1.862 64.990 63.100 0.046 0.000 0.800 117 P CB -0.250 31.488 31.700 0.063 0.000 0.772 118 V N -5.915 114.025 119.914 0.043 0.000 3.578 118 V HA 0.574 4.694 4.120 -0.000 0.000 0.290 118 V C 0.791 176.905 176.094 0.034 0.000 1.376 118 V CA -0.048 62.277 62.300 0.042 0.000 1.083 118 V CB -0.650 31.204 31.823 0.051 0.000 0.911 118 V HN -0.036 nan 8.190 nan 0.000 0.433 119 A N 0.550 123.385 122.820 0.025 0.000 2.242 119 A HA 0.618 4.938 4.320 -0.000 0.000 0.304 119 A C 1.310 178.899 177.584 0.009 0.000 1.100 119 A CA -0.489 51.557 52.037 0.015 0.000 0.860 119 A CB 0.743 19.743 19.000 -0.001 0.000 1.168 119 A HN 0.089 nan 8.150 nan 0.000 0.503 120 K N -0.246 120.158 120.400 0.007 0.000 2.057 120 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 120 K C 0.965 177.516 176.600 -0.081 0.000 1.049 120 K CA 1.550 57.835 56.287 -0.003 0.000 0.931 120 K CB -0.345 32.178 32.500 0.039 0.000 0.714 120 K HN 0.991 nan 8.250 nan 0.000 0.440 121 G N -0.627 108.105 108.800 -0.113 0.000 2.342 121 G HA2 0.263 4.223 3.960 -0.000 0.000 0.297 121 G HA3 0.263 4.223 3.960 -0.000 0.000 0.297 121 G C -1.904 172.928 174.900 -0.113 0.000 1.313 121 G CA -0.669 44.350 45.100 -0.135 0.000 0.830 121 G HN 0.040 nan 8.290 nan 0.000 0.506 122 Q N -0.710 119.035 119.800 -0.092 0.000 2.320 122 Q HA 0.640 4.980 4.340 -0.000 0.000 0.272 122 Q C -1.702 174.275 176.000 -0.037 0.000 1.023 122 Q CA -0.735 55.040 55.803 -0.046 0.000 0.855 122 Q CB 2.285 31.037 28.738 0.024 0.000 1.367 122 Q HN 0.558 nan 8.270 nan 0.000 0.406 123 I N 3.352 123.898 120.570 -0.041 0.000 2.418 123 I HA 0.544 4.714 4.170 -0.000 0.000 0.287 123 I C -0.934 175.178 176.117 -0.009 0.000 1.008 123 I CA -0.961 60.318 61.300 -0.036 0.000 1.104 123 I CB 1.959 39.912 38.000 -0.077 0.000 1.264 123 I HN 0.314 nan 8.210 nan 0.000 0.438 124 V N 4.429 124.354 119.914 0.018 0.000 2.686 124 V HA 0.642 4.762 4.120 -0.000 0.000 0.306 124 V C 0.651 176.739 176.094 -0.010 0.000 1.065 124 V CA -0.036 62.265 62.300 0.001 0.000 0.894 124 V CB 1.616 33.408 31.823 -0.051 0.000 1.004 124 V HN 1.029 nan 8.190 nan 0.000 0.424 125 G N 3.725 112.503 108.800 -0.038 0.000 2.176 125 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.253 125 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.253 125 G C 0.379 175.264 174.900 -0.025 0.000 0.979 125 G CA 0.296 45.371 45.100 -0.041 0.000 0.641 125 G HN 0.676 nan 8.290 nan 0.000 0.530 126 L N 1.197 122.408 121.223 -0.019 0.000 2.688 126 L HA 0.437 4.777 4.340 -0.000 0.000 0.234 126 L C 1.837 178.706 176.870 -0.001 0.000 1.192 126 L CA 0.217 55.052 54.840 -0.008 0.000 0.984 126 L CB -0.894 41.162 42.059 -0.006 0.000 1.232 126 L HN 0.898 nan 8.230 nan 0.000 0.465 127 G N 0.838 109.637 108.800 -0.000 0.000 2.601 127 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.261 127 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.261 127 G C 0.850 175.779 174.900 0.049 0.000 1.289 127 G CA 0.086 45.204 45.100 0.031 0.000 0.920 127 G HN 0.323 nan 8.290 nan 0.000 0.571 128 A N -1.082 121.803 122.820 0.108 0.000 2.067 128 A HA 0.144 4.464 4.320 -0.000 0.000 0.219 128 A C 2.090 179.787 177.584 0.190 0.000 1.158 128 A CA 2.350 54.509 52.037 0.205 0.000 0.661 128 A CB -0.423 18.689 19.000 0.188 0.000 0.801 128 A HN 1.237 nan 8.150 nan 0.000 0.452 129 E N 0.377 120.641 120.200 0.107 0.000 2.209 129 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 129 E C 1.867 178.503 176.600 0.060 0.000 0.993 129 E CA 1.369 57.821 56.400 0.087 0.000 0.819 129 E CB -0.723 29.019 29.700 0.070 0.000 0.745 129 E HN 0.442 nan 8.360 nan 0.000 0.477 130 G N -0.659 108.144 108.800 0.006 0.000 2.469 130 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 130 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 130 G C 1.205 176.054 174.900 -0.085 0.000 1.136 130 G CA 1.131 46.187 45.100 -0.074 0.000 0.759 130 G HN 0.394 nan 8.290 nan 0.000 0.562 131 Y N 0.838 121.114 120.300 -0.040 0.000 2.181 131 Y HA -0.071 4.479 4.550 -0.000 0.000 0.288 131 Y C 2.969 178.800 175.900 -0.115 0.000 1.146 131 Y CA 1.642 59.702 58.100 -0.066 0.000 1.164 131 Y CB 0.021 38.459 38.460 -0.037 0.000 0.982 131 Y HN 0.119 nan 8.280 nan 0.000 0.515 132 K N 0.024 120.442 120.400 0.030 0.000 2.057 132 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 132 K C 1.918 178.524 176.600 0.009 0.000 1.050 132 K CA 1.243 57.445 56.287 -0.142 0.000 0.935 132 K CB -0.329 32.129 32.500 -0.071 0.000 0.715 132 K HN 0.303 nan 8.250 nan 0.000 0.439 133 L N 0.674 121.926 121.223 0.049 0.000 2.042 133 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 133 L C 2.654 179.560 176.870 0.060 0.000 1.076 133 L CA 1.268 56.150 54.840 0.070 0.000 0.749 133 L CB -0.764 41.323 42.059 0.046 0.000 0.893 133 L HN 0.197 nan 8.230 nan 0.000 0.432 134 A N -0.084 122.740 122.820 0.007 0.000 1.877 134 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 134 A C 2.373 179.945 177.584 -0.019 0.000 1.186 134 A CA 1.844 53.877 52.037 -0.007 0.000 0.620 134 A CB -0.918 18.044 19.000 -0.063 0.000 0.822 134 A HN 0.176 nan 8.150 nan 0.000 0.443 135 V N 0.131 120.007 119.914 -0.064 0.000 2.332 135 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 135 V C 2.665 178.766 176.094 0.012 0.000 1.055 135 V CA 2.379 64.606 62.300 -0.122 0.000 1.038 135 V CB -0.857 30.919 31.823 -0.078 0.000 0.651 135 V HN 0.537 nan 8.190 nan 0.000 0.450 136 R N -1.163 119.419 120.500 0.137 0.000 2.083 136 R HA -0.228 4.112 4.340 -0.000 0.000 0.237 136 R C 2.340 178.703 176.300 0.105 0.000 1.137 136 R CA 2.235 58.441 56.100 0.176 0.000 0.951 136 R CB -0.612 29.811 30.300 0.205 0.000 0.851 136 R HN 0.668 nan 8.270 nan 0.000 0.434 137 Y N 1.145 121.440 120.300 -0.009 0.000 2.181 137 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 137 Y C 1.889 177.760 175.900 -0.048 0.000 1.146 137 Y CA 1.293 59.380 58.100 -0.023 0.000 1.164 137 Y CB -0.169 38.267 38.460 -0.040 0.000 0.982 137 Y HN -0.073 nan 8.280 nan 0.000 0.515 138 L N 0.227 121.346 121.223 -0.174 0.000 2.046 138 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 138 L C 2.400 179.173 176.870 -0.162 0.000 1.077 138 L CA 1.501 56.139 54.840 -0.336 0.000 0.747 138 L CB -1.308 40.329 42.059 -0.703 0.000 0.896 138 L HN 0.372 nan 8.230 nan 0.000 0.432 139 L N -0.981 120.231 121.223 -0.018 0.000 2.042 139 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 139 L C 2.561 179.454 176.870 0.038 0.000 1.076 139 L CA 1.678 56.613 54.840 0.157 0.000 0.749 139 L CB -0.671 41.506 42.059 0.196 0.000 0.893 139 L HN 0.434 nan 8.230 nan 0.000 0.432 140 S N -1.517 114.145 115.700 -0.063 0.000 2.522 140 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 140 S C 1.122 175.623 174.600 -0.166 0.000 0.986 140 S CA 0.154 58.296 58.200 -0.097 0.000 0.929 140 S CB 0.049 63.201 63.200 -0.081 0.000 0.769 140 S HN 0.311 nan 8.310 nan 0.000 0.529 141 Q N 0.000 119.646 119.800 -0.257 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.679 55.803 -0.206 0.000 1.022 141 Q CB 0.000 28.552 28.738 -0.310 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481