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 1gsu_1_A DATA FIRST_RESID 1 DATA SEQUENCE VVTLGYWDIR GLAHAIRLLL EYTETPYQER RYKAGPAPDF DPSDWTNEKE DATA SEQUENCE KLGLDFPNLP YLIDGDVKLT QSNAILRYIA RKHNMCGETE VEKQRVDVLE DATA SEQUENCE NHLMDLRMAF ARLCYSPDFE KLKPAYLEQL PGKLRQLSRF LGSRSWFVGD DATA SEQUENCE KLTFVDFLAY DVLDQQRMFV PDCPELQGNL SQFLQRFEAL EKISAYMRSG DATA SEQUENCE RFMKAPIFWY TALWNNK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.146 176.094 0.087 0.000 1.182 1 V CA 0.000 62.341 62.300 0.068 0.000 1.235 1 V CB 0.000 31.849 31.823 0.043 0.000 1.184 2 V N 1.305 121.295 119.914 0.128 0.000 2.713 2 V HA 0.823 4.944 4.120 0.001 0.000 0.307 2 V C 0.278 176.459 176.094 0.145 0.000 1.052 2 V CA 0.152 62.529 62.300 0.129 0.000 0.967 2 V CB 2.331 34.236 31.823 0.138 0.000 1.019 2 V HN 1.199 nan 8.190 nan 0.000 0.459 3 T N 6.263 120.891 114.554 0.122 0.000 2.792 3 T HA 0.462 4.813 4.350 0.001 0.000 0.280 3 T C -0.666 174.071 174.700 0.063 0.000 0.990 3 T CA -0.221 61.948 62.100 0.116 0.000 0.960 3 T CB 1.001 69.956 68.868 0.145 0.000 0.939 3 T HN 0.485 nan 8.240 nan 0.000 0.439 4 L N 3.219 124.450 121.223 0.012 0.000 2.305 4 L HA 0.736 5.077 4.340 0.001 0.000 0.284 4 L C 0.167 176.848 176.870 -0.315 0.000 1.013 4 L CA -0.493 54.267 54.840 -0.132 0.000 0.819 4 L CB 0.953 42.989 42.059 -0.038 0.000 1.227 4 L HN 0.806 nan 8.230 nan 0.000 0.417 5 G N 3.173 111.505 108.800 -0.779 0.000 2.416 5 G HA2 0.542 4.503 3.960 0.001 0.000 0.324 5 G HA3 0.542 4.503 3.960 0.001 0.000 0.324 5 G C -2.004 172.606 174.900 -0.482 0.000 1.194 5 G CA -0.169 44.422 45.100 -0.848 0.000 0.922 5 G HN 0.520 nan 8.290 nan 0.000 0.467 6 Y N 0.546 120.608 120.300 -0.397 0.000 2.741 6 Y HA 0.457 5.008 4.550 0.001 0.000 0.339 6 Y C -1.186 174.575 175.900 -0.231 0.000 1.226 6 Y CA -1.998 55.870 58.100 -0.386 0.000 1.072 6 Y CB 0.814 39.134 38.460 -0.234 0.000 1.331 6 Y HN 0.678 nan 8.280 nan 0.000 0.453 7 W N 2.297 123.047 121.300 -0.915 0.000 2.148 7 W HA 0.184 4.845 4.660 0.001 0.000 0.347 7 W C 0.410 176.745 176.519 -0.306 0.000 1.288 7 W CA 0.167 57.133 57.345 -0.631 0.000 1.252 7 W CB 0.350 29.195 29.460 -1.025 0.000 1.156 7 W HN 0.486 nan 8.180 nan 0.000 0.580 8 D N 2.720 123.192 120.400 0.120 0.000 2.600 8 D HA 0.259 4.900 4.640 0.001 0.000 0.226 8 D C -0.843 175.526 176.300 0.115 0.000 1.119 8 D CA 0.475 54.545 54.000 0.117 0.000 1.051 8 D CB -0.746 40.143 40.800 0.149 0.000 1.106 8 D HN 0.223 nan 8.370 nan 0.000 0.491 9 I N 0.765 121.385 120.570 0.084 0.000 2.984 9 I HA 0.211 4.382 4.170 0.001 0.000 0.303 9 I C 0.990 177.181 176.117 0.124 0.000 1.381 9 I CA -1.001 60.328 61.300 0.050 0.000 0.988 9 I CB 1.898 39.832 38.000 -0.110 0.000 1.307 9 I HN -0.072 nan 8.210 nan 0.000 0.460 10 R N 2.508 123.031 120.500 0.038 0.000 2.092 10 R HA 0.024 4.365 4.340 0.001 0.000 0.226 10 R C 1.159 177.518 176.300 0.098 0.000 1.140 10 R CA 1.842 57.947 56.100 0.009 0.000 0.910 10 R CB -0.769 29.416 30.300 -0.190 0.000 0.822 10 R HN 0.978 nan 8.270 nan 0.000 0.433 11 G N 0.655 109.469 108.800 0.022 0.000 2.596 11 G HA2 -0.355 3.606 3.960 0.001 0.000 0.334 11 G HA3 -0.355 3.606 3.960 0.001 0.000 0.334 11 G C 0.779 175.684 174.900 0.008 0.000 1.351 11 G CA 0.620 45.774 45.100 0.089 0.000 0.965 11 G HN 0.436 nan 8.290 nan 0.000 0.533 12 L N 1.119 122.302 121.223 -0.067 0.000 2.549 12 L HA 0.146 4.486 4.340 0.001 0.000 0.229 12 L C 3.014 179.662 176.870 -0.369 0.000 1.158 12 L CA 1.193 55.910 54.840 -0.205 0.000 0.842 12 L CB -0.435 41.507 42.059 -0.194 0.000 0.952 12 L HN 0.679 nan 8.230 nan 0.000 0.452 13 A N -1.890 120.621 122.820 -0.514 0.000 2.220 13 A HA -0.097 4.224 4.320 0.001 0.000 0.211 13 A C 1.841 179.406 177.584 -0.032 0.000 1.176 13 A CA 0.154 51.976 52.037 -0.358 0.000 0.834 13 A CB -0.363 18.377 19.000 -0.433 0.000 0.868 13 A HN 0.359 nan 8.150 nan 0.000 0.488 14 H N 0.986 120.028 119.070 -0.045 0.000 2.265 14 H HA -0.152 4.405 4.556 0.001 0.000 0.295 14 H C 2.224 177.646 175.328 0.157 0.000 1.084 14 H CA 2.355 58.445 56.048 0.071 0.000 1.261 14 H CB -0.217 29.583 29.762 0.063 0.000 1.360 14 H HN 0.392 nan 8.280 nan 0.000 0.487 15 A N 0.231 123.153 122.820 0.170 0.000 2.019 15 A HA -0.094 4.227 4.320 0.001 0.000 0.219 15 A C 2.585 180.242 177.584 0.121 0.000 1.164 15 A CA 1.585 53.741 52.037 0.198 0.000 0.644 15 A CB -0.716 18.418 19.000 0.222 0.000 0.805 15 A HN 0.530 nan 8.150 nan 0.000 0.449 16 I N -1.345 119.231 120.570 0.010 0.000 2.353 16 I HA -0.188 3.982 4.170 0.001 0.000 0.248 16 I C 2.678 178.717 176.117 -0.131 0.000 1.119 16 I CA 0.977 62.229 61.300 -0.079 0.000 1.417 16 I CB -0.385 37.541 38.000 -0.123 0.000 1.078 16 I HN 0.265 nan 8.210 nan 0.000 0.421 17 R N 0.776 121.227 120.500 -0.081 0.000 2.092 17 R HA -0.052 4.289 4.340 0.001 0.000 0.231 17 R C 2.330 178.527 176.300 -0.171 0.000 1.119 17 R CA 1.105 57.130 56.100 -0.124 0.000 0.970 17 R CB -0.241 30.117 30.300 0.095 0.000 0.864 17 R HN 0.331 nan 8.270 nan 0.000 0.440 18 L N 0.225 121.464 121.223 0.028 0.000 2.093 18 L HA -0.159 4.181 4.340 0.001 0.000 0.208 18 L C 2.309 179.321 176.870 0.238 0.000 1.085 18 L CA 0.599 55.545 54.840 0.176 0.000 0.755 18 L CB -0.341 41.964 42.059 0.411 0.000 0.904 18 L HN 0.158 nan 8.230 nan 0.000 0.435 19 L N -0.689 120.595 121.223 0.102 0.000 2.056 19 L HA -0.160 4.181 4.340 0.001 0.000 0.207 19 L C 2.257 178.995 176.870 -0.221 0.000 1.078 19 L CA 1.554 56.230 54.840 -0.274 0.000 0.749 19 L CB -0.435 41.307 42.059 -0.528 0.000 0.901 19 L HN 0.052 nan 8.230 nan 0.000 0.433 20 L N -0.279 120.767 121.223 -0.295 0.000 2.042 20 L HA -0.183 4.158 4.340 0.001 0.000 0.210 20 L C 2.602 179.266 176.870 -0.344 0.000 1.076 20 L CA 1.667 56.251 54.840 -0.426 0.000 0.749 20 L CB -1.013 40.535 42.059 -0.852 0.000 0.893 20 L HN 0.366 nan 8.230 nan 0.000 0.432 21 E N -1.818 118.187 120.200 -0.325 0.000 2.072 21 E HA -0.252 4.099 4.350 0.001 0.000 0.191 21 E C 2.138 178.680 176.600 -0.097 0.000 0.985 21 E CA 1.260 57.519 56.400 -0.236 0.000 0.801 21 E CB -0.336 29.020 29.700 -0.573 0.000 0.750 21 E HN 0.573 nan 8.360 nan 0.000 0.452 22 Y N 2.001 122.218 120.300 -0.138 0.000 2.163 22 Y HA -0.182 4.369 4.550 0.002 0.000 0.288 22 Y C 2.450 178.244 175.900 -0.176 0.000 1.136 22 Y CA 2.251 60.293 58.100 -0.097 0.000 1.147 22 Y CB -0.422 38.078 38.460 0.067 0.000 0.987 22 Y HN 0.018 nan 8.280 nan 0.000 0.509 23 T N -1.762 112.675 114.554 -0.195 0.000 3.163 23 T HA -0.024 4.326 4.350 0.001 0.000 0.260 23 T C 0.454 174.928 174.700 -0.376 0.000 1.156 23 T CA 0.798 62.595 62.100 -0.506 0.000 1.072 23 T CB -0.752 67.583 68.868 -0.889 0.000 0.937 23 T HN 0.596 nan 8.240 nan 0.000 0.528 24 E N 0.264 120.325 120.200 -0.233 0.000 2.586 24 E HA -0.140 4.211 4.350 0.001 0.000 0.259 24 E C -0.786 175.794 176.600 -0.033 0.000 1.107 24 E CA 0.504 56.835 56.400 -0.115 0.000 0.754 24 E CB -2.328 27.303 29.700 -0.114 0.000 1.335 24 E HN 0.558 nan 8.360 nan 0.000 0.411 25 T N 1.842 116.376 114.554 -0.032 0.000 2.779 25 T HA 0.275 4.625 4.350 0.001 0.000 0.296 25 T C -2.188 172.610 174.700 0.163 0.000 0.938 25 T CA -1.058 61.071 62.100 0.049 0.000 1.119 25 T CB 0.780 69.655 68.868 0.011 0.000 0.891 25 T HN -0.063 nan 8.240 nan 0.000 0.526 26 P HA 0.222 nan 4.420 nan 0.000 0.270 26 P C -1.081 176.359 177.300 0.233 0.000 1.242 26 P CA -0.093 63.098 63.100 0.151 0.000 0.768 26 P CB -0.042 31.706 31.700 0.078 0.000 0.820 27 Y N 1.183 121.482 120.300 -0.001 0.000 2.625 27 Y HA 0.648 5.199 4.550 0.002 0.000 0.338 27 Y C -1.134 174.767 175.900 0.002 0.000 1.123 27 Y CA -1.397 56.704 58.100 0.001 0.000 1.046 27 Y CB 1.300 39.755 38.460 -0.008 0.000 1.299 27 Y HN 0.443 nan 8.280 nan 0.000 0.464 28 Q N 0.384 120.155 119.800 -0.048 0.000 2.484 28 Q HA 0.749 5.090 4.340 0.001 0.000 0.285 28 Q C -1.659 174.344 176.000 0.005 0.000 1.097 28 Q CA -1.118 54.608 55.803 -0.129 0.000 0.802 28 Q CB 3.435 32.140 28.738 -0.056 0.000 1.444 28 Q HN 0.782 nan 8.270 nan 0.000 0.429 29 E N 0.555 120.735 120.200 -0.033 0.000 2.288 29 E HA 0.459 4.810 4.350 0.001 0.000 0.268 29 E C -1.029 175.518 176.600 -0.089 0.000 0.885 29 E CA -1.134 55.259 56.400 -0.011 0.000 0.767 29 E CB 1.944 31.663 29.700 0.032 0.000 1.220 29 E HN 0.240 nan 8.360 nan 0.000 0.427 30 R N 2.351 122.749 120.500 -0.170 0.000 2.272 30 R HA 0.310 4.650 4.340 0.001 0.000 0.323 30 R C -0.688 175.319 176.300 -0.488 0.000 1.002 30 R CA -0.415 55.485 56.100 -0.333 0.000 0.900 30 R CB 0.656 30.773 30.300 -0.304 0.000 1.151 30 R HN 0.425 nan 8.270 nan 0.000 0.507 31 R N 3.561 123.844 120.500 -0.362 0.000 2.280 31 R HA 0.214 4.554 4.340 0.001 0.000 0.326 31 R C -0.615 175.543 176.300 -0.237 0.000 1.080 31 R CA -0.552 55.407 56.100 -0.236 0.000 1.002 31 R CB 0.643 30.908 30.300 -0.058 0.000 1.136 31 R HN 0.355 nan 8.270 nan 0.000 0.509 32 Y N 2.912 123.180 120.300 -0.053 0.000 2.569 32 Y HA -0.042 4.509 4.550 0.001 0.000 0.332 32 Y C 0.859 176.885 175.900 0.209 0.000 1.120 32 Y CA -0.006 58.116 58.100 0.038 0.000 1.416 32 Y CB 0.227 38.599 38.460 -0.148 0.000 1.210 32 Y HN 0.319 nan 8.280 nan 0.000 0.528 33 K N 2.035 122.648 120.400 0.355 0.000 2.090 33 K HA 0.851 5.172 4.320 0.001 0.000 0.249 33 K C -0.289 176.575 176.600 0.441 0.000 0.995 33 K CA -0.937 55.562 56.287 0.354 0.000 0.914 33 K CB 1.077 33.718 32.500 0.235 0.000 1.057 33 K HN 0.524 nan 8.250 nan 0.000 0.462 34 A N 0.601 123.692 122.820 0.451 0.000 2.298 34 A HA 0.733 5.054 4.320 0.001 0.000 0.302 34 A C 0.362 178.123 177.584 0.296 0.000 1.177 34 A CA -0.041 52.271 52.037 0.458 0.000 0.912 34 A CB 0.749 20.108 19.000 0.599 0.000 1.331 34 A HN 0.826 nan 8.150 nan 0.000 0.504 35 G N -1.429 107.520 108.800 0.250 0.000 2.844 35 G HA2 0.526 4.487 3.960 0.001 0.000 0.204 35 G HA3 0.526 4.487 3.960 0.001 0.000 0.204 35 G C -2.431 172.534 174.900 0.108 0.000 1.815 35 G CA -0.300 44.897 45.100 0.162 0.000 0.739 35 G HN 0.638 nan 8.290 nan 0.000 0.807 36 P HA 0.460 nan 4.420 nan 0.000 0.277 36 P C -0.269 177.055 177.300 0.039 0.000 1.354 36 P CA 0.078 63.211 63.100 0.056 0.000 0.891 36 P CB 0.911 32.642 31.700 0.051 0.000 1.058 37 A N 6.421 129.248 122.820 0.013 0.000 2.445 37 A HA 0.398 4.719 4.320 0.001 0.000 0.242 37 A C -1.589 175.980 177.584 -0.026 0.000 1.075 37 A CA -0.730 51.296 52.037 -0.019 0.000 0.777 37 A CB -0.570 18.403 19.000 -0.045 0.000 1.013 37 A HN 0.453 nan 8.150 nan 0.000 0.493 38 P HA 0.241 nan 4.420 nan 0.000 0.216 38 P C -0.937 176.304 177.300 -0.098 0.000 1.866 38 P CA -0.170 62.877 63.100 -0.088 0.000 1.054 38 P CB 0.341 31.981 31.700 -0.100 0.000 1.821 39 D N -0.612 119.764 120.400 -0.039 0.000 2.462 39 D HA 0.053 4.694 4.640 0.001 0.000 0.221 39 D C -0.128 176.238 176.300 0.111 0.000 1.173 39 D CA -0.835 53.165 54.000 0.001 0.000 0.831 39 D CB -0.008 40.808 40.800 0.026 0.000 1.001 39 D HN -0.108 nan 8.370 nan 0.000 0.499 40 F N 3.126 123.016 119.950 -0.101 0.000 2.110 40 F HA -0.189 4.339 4.527 0.001 0.000 0.384 40 F C -0.568 175.236 175.800 0.006 0.000 1.145 40 F CA -0.332 57.588 58.000 -0.134 0.000 1.279 40 F CB -1.058 37.830 39.000 -0.187 0.000 1.963 40 F HN 0.207 nan 8.300 nan 0.000 0.745 41 D N 6.260 126.841 120.400 0.301 0.000 2.502 41 D HA 0.209 4.850 4.640 0.001 0.000 0.301 41 D C -1.929 174.569 176.300 0.331 0.000 1.202 41 D CA -1.023 53.125 54.000 0.247 0.000 0.878 41 D CB 1.136 42.062 40.800 0.209 0.000 1.062 41 D HN 0.246 nan 8.370 nan 0.000 0.499 42 P HA -0.050 nan 4.420 nan 0.000 0.242 42 P C 1.252 178.785 177.300 0.387 0.000 1.197 42 P CA 0.156 63.574 63.100 0.529 0.000 0.765 42 P CB 0.431 32.442 31.700 0.517 0.000 0.936 43 S N 1.142 116.987 115.700 0.241 0.000 2.399 43 S HA -0.265 4.206 4.470 0.001 0.000 0.235 43 S C 1.714 176.402 174.600 0.147 0.000 1.063 43 S CA 2.158 60.444 58.200 0.144 0.000 1.070 43 S CB -1.237 62.036 63.200 0.122 0.000 0.904 43 S HN 0.311 nan 8.310 nan 0.000 0.456 44 D N -0.098 120.451 120.400 0.249 0.000 2.123 44 D HA -0.145 4.496 4.640 0.001 0.000 0.196 44 D C 1.534 178.007 176.300 0.288 0.000 0.992 44 D CA 1.325 55.499 54.000 0.289 0.000 0.833 44 D CB -0.172 40.856 40.800 0.381 0.000 0.954 44 D HN 0.688 nan 8.370 nan 0.000 0.455 45 W N 0.259 121.520 121.300 -0.065 0.000 2.480 45 W HA -0.111 4.550 4.660 0.001 0.000 0.299 45 W C 1.601 177.932 176.519 -0.312 0.000 1.187 45 W CA 1.153 58.172 57.345 -0.544 0.000 1.347 45 W CB -0.270 28.665 29.460 -0.875 0.000 1.121 45 W HN -0.114 nan 8.180 nan 0.000 0.533 46 T N 1.361 115.663 114.554 -0.419 0.000 2.759 46 T HA -0.268 4.082 4.350 0.001 0.000 0.269 46 T C 1.473 175.945 174.700 -0.379 0.000 1.042 46 T CA 1.569 63.386 62.100 -0.471 0.000 1.140 46 T CB -0.668 68.110 68.868 -0.150 0.000 0.864 46 T HN 0.247 nan 8.240 nan 0.000 0.455 47 N N 0.522 119.093 118.700 -0.215 0.000 2.550 47 N HA -0.038 4.703 4.740 0.001 0.000 0.186 47 N C 1.671 177.071 175.510 -0.184 0.000 1.110 47 N CA 0.694 53.660 53.050 -0.141 0.000 0.912 47 N CB 0.170 38.636 38.487 -0.036 0.000 0.968 47 N HN 0.590 nan 8.380 nan 0.000 0.448 48 E N 0.087 120.097 120.200 -0.315 0.000 2.508 48 E HA 0.036 4.387 4.350 0.001 0.000 0.217 48 E C 1.655 177.923 176.600 -0.554 0.000 0.896 48 E CA -0.174 56.054 56.400 -0.286 0.000 1.118 48 E CB 0.326 30.011 29.700 -0.025 0.000 1.133 48 E HN 0.028 nan 8.360 nan 0.000 0.526 49 K N 0.983 120.718 120.400 -1.108 0.000 2.059 49 K HA -0.170 4.151 4.320 0.001 0.000 0.212 49 K C 0.833 177.101 176.600 -0.553 0.000 1.050 49 K CA 1.569 57.075 56.287 -1.301 0.000 0.927 49 K CB 0.098 31.700 32.500 -1.496 0.000 0.714 49 K HN -0.004 nan 8.250 nan 0.000 0.447 50 E N 0.459 120.418 120.200 -0.400 0.000 2.335 50 E HA 0.036 4.386 4.350 0.001 0.000 0.191 50 E C -0.301 176.185 176.600 -0.190 0.000 1.077 50 E CA 0.325 56.580 56.400 -0.242 0.000 1.010 50 E CB 0.662 30.246 29.700 -0.194 0.000 1.141 50 E HN 0.324 nan 8.360 nan 0.000 0.452 51 K N 0.197 120.478 120.400 -0.198 0.000 2.734 51 K HA 0.290 4.611 4.320 0.001 0.000 0.200 51 K C 0.870 177.393 176.600 -0.128 0.000 1.120 51 K CA 0.033 56.236 56.287 -0.140 0.000 1.067 51 K CB 0.839 33.268 32.500 -0.118 0.000 0.771 51 K HN -0.052 nan 8.250 nan 0.000 0.481 52 L N -0.309 120.819 121.223 -0.158 0.000 2.731 52 L HA 0.251 4.592 4.340 0.001 0.000 0.240 52 L C 0.991 177.773 176.870 -0.148 0.000 1.120 52 L CA 0.175 54.917 54.840 -0.164 0.000 0.913 52 L CB 0.831 42.731 42.059 -0.266 0.000 1.213 52 L HN 0.452 nan 8.230 nan 0.000 0.515 53 G N 1.119 109.839 108.800 -0.134 0.000 2.147 53 G HA2 -0.256 3.704 3.960 0.001 0.000 0.244 53 G HA3 -0.256 3.704 3.960 0.001 0.000 0.244 53 G C 0.115 174.936 174.900 -0.132 0.000 1.005 53 G CA -0.129 44.899 45.100 -0.120 0.000 0.713 53 G HN 0.190 nan 8.290 nan 0.000 0.515 54 L N 0.175 121.311 121.223 -0.144 0.000 2.395 54 L HA 0.352 4.693 4.340 0.001 0.000 0.269 54 L C 1.182 177.950 176.870 -0.170 0.000 1.133 54 L CA -0.824 53.937 54.840 -0.132 0.000 0.812 54 L CB 0.630 42.630 42.059 -0.099 0.000 1.125 54 L HN -0.007 nan 8.230 nan 0.000 0.452 55 D N 1.491 121.742 120.400 -0.249 0.000 2.162 55 D HA -0.034 4.607 4.640 0.001 0.000 0.203 55 D C -0.042 175.857 176.300 -0.668 0.000 0.967 55 D CA 1.681 55.367 54.000 -0.524 0.000 0.840 55 D CB 0.198 40.537 40.800 -0.768 0.000 0.972 55 D HN 0.236 nan 8.370 nan 0.000 0.482 56 F N 0.494 120.441 119.950 -0.006 0.000 2.769 56 F HA 0.341 4.869 4.527 0.002 0.000 0.358 56 F C -2.415 173.404 175.800 0.032 0.000 1.285 56 F CA -2.462 55.544 58.000 0.010 0.000 1.199 56 F CB 1.209 40.218 39.000 0.015 0.000 1.558 56 F HN -0.377 nan 8.300 nan 0.000 0.583 57 P HA 0.062 nan 4.420 nan 0.000 0.264 57 P C -0.068 177.383 177.300 0.252 0.000 1.179 57 P CA 0.618 63.813 63.100 0.157 0.000 0.763 57 P CB 0.562 32.298 31.700 0.059 0.000 0.806 58 N N 1.583 120.478 118.700 0.324 0.000 3.717 58 N HA 0.328 5.069 4.740 0.001 0.000 0.239 58 N C -2.172 173.370 175.510 0.053 0.000 1.388 58 N CA -0.480 52.711 53.050 0.236 0.000 0.828 58 N CB 0.482 39.066 38.487 0.163 0.000 1.468 58 N HN 0.108 nan 8.380 nan 0.000 0.445 59 L N 1.752 122.908 121.223 -0.111 0.000 2.385 59 L HA 0.606 4.947 4.340 0.001 0.000 0.273 59 L C -2.145 174.775 176.870 0.083 0.000 0.990 59 L CA -1.466 53.237 54.840 -0.227 0.000 0.821 59 L CB 2.511 44.079 42.059 -0.818 0.000 1.279 59 L HN 0.468 nan 8.230 nan 0.000 0.412 60 P HA 0.325 nan 4.420 nan 0.000 0.278 60 P C -1.762 175.512 177.300 -0.044 0.000 1.258 60 P CA -0.296 62.759 63.100 -0.075 0.000 0.811 60 P CB 1.225 32.773 31.700 -0.252 0.000 1.063 61 Y N -0.485 119.779 120.300 -0.060 0.000 2.605 61 Y HA 0.814 5.365 4.550 0.001 0.000 0.343 61 Y C -1.859 174.024 175.900 -0.029 0.000 1.036 61 Y CA -1.789 56.290 58.100 -0.034 0.000 1.065 61 Y CB 1.108 39.569 38.460 0.002 0.000 1.288 61 Y HN 0.271 nan 8.280 nan 0.000 0.481 62 L N 2.765 124.112 121.223 0.208 0.000 2.470 62 L HA 0.659 5.000 4.340 0.001 0.000 0.268 62 L C -1.845 175.106 176.870 0.135 0.000 0.964 62 L CA -0.597 54.301 54.840 0.097 0.000 0.839 62 L CB 1.832 43.874 42.059 -0.028 0.000 1.276 62 L HN 0.779 nan 8.230 nan 0.000 0.403 63 I N 3.776 124.443 120.570 0.162 0.000 2.378 63 I HA 0.404 4.575 4.170 0.001 0.000 0.291 63 I C -1.070 175.077 176.117 0.050 0.000 0.992 63 I CA -0.364 60.989 61.300 0.089 0.000 1.154 63 I CB 1.817 39.890 38.000 0.122 0.000 1.315 63 I HN 0.548 nan 8.210 nan 0.000 0.448 64 D N 5.408 125.811 120.400 0.004 0.000 2.429 64 D HA 0.453 5.094 4.640 0.001 0.000 0.255 64 D C 0.367 176.685 176.300 0.029 0.000 1.257 64 D CA 0.588 54.611 54.000 0.038 0.000 0.890 64 D CB 0.820 41.661 40.800 0.068 0.000 1.267 64 D HN 0.811 nan 8.370 nan 0.000 0.521 65 G N 3.359 112.177 108.800 0.030 0.000 2.536 65 G HA2 -0.315 3.646 3.960 0.001 0.000 0.280 65 G HA3 -0.315 3.646 3.960 0.001 0.000 0.280 65 G C 0.612 175.513 174.900 0.002 0.000 1.152 65 G CA 0.262 45.374 45.100 0.021 0.000 0.970 65 G HN 0.462 nan 8.290 nan 0.000 0.549 66 D N 0.685 121.083 120.400 -0.002 0.000 2.328 66 D HA 0.249 4.890 4.640 0.001 0.000 0.226 66 D C 0.883 177.161 176.300 -0.036 0.000 1.066 66 D CA 0.469 54.458 54.000 -0.018 0.000 0.861 66 D CB 0.357 41.149 40.800 -0.013 0.000 0.912 66 D HN 0.272 nan 8.370 nan 0.000 0.521 67 V N 1.752 121.637 119.914 -0.048 0.000 2.385 67 V HA 0.167 4.288 4.120 0.001 0.000 0.269 67 V C 0.328 176.341 176.094 -0.134 0.000 1.043 67 V CA -0.233 61.999 62.300 -0.114 0.000 0.906 67 V CB 1.160 32.866 31.823 -0.195 0.000 0.995 67 V HN -0.142 nan 8.190 nan 0.000 0.467 68 K N 6.681 127.010 120.400 -0.118 0.000 2.535 68 K HA 0.672 4.993 4.320 0.001 0.000 0.253 68 K C -1.346 175.207 176.600 -0.078 0.000 0.953 68 K CA -0.499 55.737 56.287 -0.085 0.000 0.863 68 K CB 2.075 34.529 32.500 -0.075 0.000 1.111 68 K HN 0.479 nan 8.250 nan 0.000 0.431 69 L N 1.539 122.723 121.223 -0.065 0.000 2.341 69 L HA 0.590 4.931 4.340 0.001 0.000 0.267 69 L C 0.174 177.078 176.870 0.056 0.000 1.009 69 L CA -0.828 53.992 54.840 -0.033 0.000 0.819 69 L CB 2.267 44.253 42.059 -0.121 0.000 1.323 69 L HN 0.685 nan 8.230 nan 0.000 0.425 70 T N -1.597 113.007 114.554 0.084 0.000 2.901 70 T HA 0.643 4.994 4.350 0.001 0.000 0.293 70 T C -1.187 173.552 174.700 0.065 0.000 1.084 70 T CA -0.773 61.393 62.100 0.110 0.000 1.008 70 T CB 2.005 70.971 68.868 0.163 0.000 1.170 70 T HN 0.464 nan 8.240 nan 0.000 0.509 71 Q N 0.699 120.523 119.800 0.041 0.000 2.061 71 Q HA -0.115 4.226 4.340 0.001 0.000 0.282 71 Q C 1.185 177.174 176.000 -0.017 0.000 0.870 71 Q CA 0.667 56.476 55.803 0.011 0.000 0.536 71 Q CB -1.807 26.934 28.738 0.005 0.000 0.679 71 Q HN 1.290 nan 8.270 nan 0.000 0.322 72 S N 1.101 116.781 115.700 -0.034 0.000 2.381 72 S HA -0.314 4.157 4.470 0.001 0.000 0.230 72 S C 1.220 175.789 174.600 -0.053 0.000 1.052 72 S CA 2.056 60.218 58.200 -0.063 0.000 1.068 72 S CB -0.196 62.958 63.200 -0.077 0.000 0.918 72 S HN 0.669 nan 8.310 nan 0.000 0.448 73 N N 1.778 120.462 118.700 -0.027 0.000 2.166 73 N HA 0.041 4.782 4.740 0.001 0.000 0.186 73 N C 2.024 177.466 175.510 -0.113 0.000 1.019 73 N CA 0.952 53.984 53.050 -0.031 0.000 0.856 73 N CB -0.402 38.103 38.487 0.029 0.000 0.993 73 N HN 0.645 nan 8.380 nan 0.000 0.426 74 A N 0.757 123.535 122.820 -0.069 0.000 1.968 74 A HA -0.040 4.281 4.320 0.001 0.000 0.217 74 A C 2.045 179.594 177.584 -0.058 0.000 1.169 74 A CA 0.836 52.837 52.037 -0.060 0.000 0.638 74 A CB -0.378 18.610 19.000 -0.020 0.000 0.812 74 A HN 0.181 nan 8.150 nan 0.000 0.446 75 I N -0.507 120.025 120.570 -0.064 0.000 2.286 75 I HA -0.216 3.955 4.170 0.001 0.000 0.245 75 I C 2.362 178.443 176.117 -0.060 0.000 1.104 75 I CA 0.852 62.128 61.300 -0.041 0.000 1.397 75 I CB -0.243 37.718 38.000 -0.064 0.000 1.072 75 I HN 0.281 nan 8.210 nan 0.000 0.417 76 L N 0.186 121.303 121.223 -0.176 0.000 1.976 76 L HA -0.218 4.122 4.340 0.001 0.000 0.209 76 L C 2.743 179.300 176.870 -0.522 0.000 1.071 76 L CA 1.581 56.227 54.840 -0.322 0.000 0.746 76 L CB -0.586 41.266 42.059 -0.346 0.000 0.890 76 L HN 0.131 nan 8.230 nan 0.000 0.432 77 R N -1.287 118.809 120.500 -0.673 0.000 2.159 77 R HA -0.241 4.100 4.340 0.001 0.000 0.237 77 R C 2.215 178.378 176.300 -0.229 0.000 1.131 77 R CA 1.788 57.541 56.100 -0.577 0.000 0.982 77 R CB -0.542 29.527 30.300 -0.385 0.000 0.868 77 R HN 0.369 nan 8.270 nan 0.000 0.453 78 Y N 1.288 121.454 120.300 -0.224 0.000 2.153 78 Y HA -0.155 4.396 4.550 0.001 0.000 0.289 78 Y C 2.055 177.889 175.900 -0.109 0.000 1.127 78 Y CA 1.275 59.297 58.100 -0.130 0.000 1.131 78 Y CB -0.032 38.372 38.460 -0.093 0.000 0.995 78 Y HN -0.159 nan 8.280 nan 0.000 0.505 79 I N 0.921 121.430 120.570 -0.102 0.000 2.179 79 I HA -0.292 3.879 4.170 0.001 0.000 0.242 79 I C 2.701 178.772 176.117 -0.077 0.000 1.088 79 I CA 1.601 62.830 61.300 -0.119 0.000 1.357 79 I CB -2.041 35.921 38.000 -0.063 0.000 1.051 79 I HN 0.396 nan 8.210 nan 0.000 0.409 80 A N 0.849 123.598 122.820 -0.119 0.000 1.940 80 A HA -0.216 4.105 4.320 0.001 0.000 0.219 80 A C 2.447 180.013 177.584 -0.029 0.000 1.176 80 A CA 1.442 53.458 52.037 -0.036 0.000 0.631 80 A CB -0.641 18.350 19.000 -0.015 0.000 0.814 80 A HN 0.354 nan 8.150 nan 0.000 0.446 81 R N -0.387 120.038 120.500 -0.126 0.000 2.148 81 R HA -0.074 4.267 4.340 0.001 0.000 0.227 81 R C 1.593 177.775 176.300 -0.198 0.000 1.103 81 R CA 1.415 57.436 56.100 -0.131 0.000 0.983 81 R CB -0.190 30.022 30.300 -0.147 0.000 0.874 81 R HN 0.513 nan 8.270 nan 0.000 0.451 82 K N -0.458 119.747 120.400 -0.325 0.000 2.486 82 K HA -0.015 4.306 4.320 0.001 0.000 0.194 82 K C 0.492 176.676 176.600 -0.694 0.000 1.033 82 K CA 0.673 56.650 56.287 -0.516 0.000 1.004 82 K CB 0.287 32.383 32.500 -0.673 0.000 0.798 82 K HN 0.355 nan 8.250 nan 0.000 0.495 83 H N -0.742 118.269 119.070 -0.098 0.000 2.865 83 H HA 0.080 4.636 4.556 0.001 0.000 0.247 83 H C -0.455 174.857 175.328 -0.026 0.000 1.181 83 H CA -0.468 55.546 56.048 -0.056 0.000 0.975 83 H CB 0.263 29.997 29.762 -0.046 0.000 1.899 83 H HN 0.109 nan 8.280 nan 0.000 0.651 84 N N 1.574 120.295 118.700 0.035 0.000 2.686 84 N HA -0.207 4.534 4.740 0.001 0.000 0.261 84 N C -0.090 175.465 175.510 0.074 0.000 1.001 84 N CA 0.406 53.480 53.050 0.041 0.000 0.764 84 N CB -1.157 37.346 38.487 0.028 0.000 0.898 84 N HN 0.482 nan 8.380 nan 0.000 0.544 85 M N -0.512 119.146 119.600 0.096 0.000 2.673 85 M HA 0.204 4.684 4.480 0.001 0.000 0.334 85 M C -0.262 176.149 176.300 0.185 0.000 1.211 85 M CA -0.398 54.967 55.300 0.109 0.000 0.962 85 M CB 0.293 32.941 32.600 0.079 0.000 1.343 85 M HN 0.283 nan 8.290 nan 0.000 0.511 86 C N -0.514 118.891 119.300 0.175 0.000 2.547 86 C HA 0.826 5.287 4.460 0.001 0.000 0.411 86 C C 1.459 176.521 174.990 0.119 0.000 1.424 86 C CA -0.863 58.292 59.018 0.228 0.000 1.848 86 C CB 0.915 28.780 27.740 0.209 0.000 2.062 86 C HN 0.622 nan 8.230 nan 0.000 0.504 87 G N -0.142 108.719 108.800 0.102 0.000 2.683 87 G HA2 0.381 4.342 3.960 0.001 0.000 0.260 87 G HA3 0.381 4.342 3.960 0.001 0.000 0.260 87 G C 0.167 175.104 174.900 0.061 0.000 1.238 87 G CA 0.153 45.295 45.100 0.069 0.000 0.934 87 G HN 0.866 nan 8.290 nan 0.000 0.534 88 E N -1.708 118.521 120.200 0.049 0.000 2.717 88 E HA 0.057 4.407 4.350 0.001 0.000 0.204 88 E C 0.567 177.189 176.600 0.036 0.000 0.911 88 E CA 0.134 56.559 56.400 0.041 0.000 1.370 88 E CB 0.595 30.317 29.700 0.037 0.000 1.315 88 E HN 0.441 nan 8.360 nan 0.000 0.643 89 T N 1.355 115.930 114.554 0.035 0.000 2.849 89 T HA 0.014 4.364 4.350 0.001 0.000 0.284 89 T C 0.919 175.639 174.700 0.035 0.000 1.004 89 T CA -0.079 62.040 62.100 0.031 0.000 1.021 89 T CB 1.532 70.417 68.868 0.028 0.000 1.013 89 T HN 0.080 nan 8.240 nan 0.000 0.527 90 E N 0.939 121.158 120.200 0.032 0.000 2.051 90 E HA -0.118 4.233 4.350 0.001 0.000 0.192 90 E C 1.878 178.501 176.600 0.039 0.000 0.991 90 E CA 1.399 57.819 56.400 0.035 0.000 0.799 90 E CB -0.738 28.980 29.700 0.029 0.000 0.748 90 E HN 0.395 nan 8.360 nan 0.000 0.449 91 V N 1.113 121.048 119.914 0.034 0.000 2.490 91 V HA -0.243 3.877 4.120 0.001 0.000 0.250 91 V C 2.159 178.278 176.094 0.043 0.000 1.061 91 V CA 2.271 64.593 62.300 0.036 0.000 1.064 91 V CB -0.579 31.258 31.823 0.024 0.000 0.670 91 V HN 0.329 nan 8.190 nan 0.000 0.461 92 E N -0.232 119.992 120.200 0.040 0.000 2.107 92 E HA -0.190 4.161 4.350 0.001 0.000 0.191 92 E C 2.299 178.932 176.600 0.056 0.000 0.982 92 E CA 0.921 57.348 56.400 0.045 0.000 0.809 92 E CB -0.110 29.616 29.700 0.044 0.000 0.756 92 E HN 0.562 nan 8.360 nan 0.000 0.459 93 K N 0.728 121.163 120.400 0.057 0.000 2.057 93 K HA -0.160 4.161 4.320 0.001 0.000 0.206 93 K C 2.249 178.892 176.600 0.070 0.000 1.050 93 K CA 1.147 57.473 56.287 0.066 0.000 0.935 93 K CB -0.010 32.528 32.500 0.063 0.000 0.715 93 K HN 0.113 nan 8.250 nan 0.000 0.439 94 Q N 0.267 120.108 119.800 0.069 0.000 2.050 94 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 94 Q C 2.118 178.182 176.000 0.107 0.000 0.980 94 Q CA 1.359 57.207 55.803 0.076 0.000 0.840 94 Q CB -0.057 28.723 28.738 0.071 0.000 0.898 94 Q HN 0.226 nan 8.270 nan 0.000 0.424 95 R N -0.105 120.475 120.500 0.134 0.000 2.105 95 R HA -0.126 4.215 4.340 0.001 0.000 0.239 95 R C 2.296 178.707 176.300 0.184 0.000 1.135 95 R CA 1.282 57.527 56.100 0.241 0.000 0.967 95 R CB -0.350 30.056 30.300 0.178 0.000 0.861 95 R HN 0.108 nan 8.270 nan 0.000 0.442 96 V N 1.371 121.333 119.914 0.080 0.000 2.307 96 V HA -0.228 3.893 4.120 0.001 0.000 0.245 96 V C 1.525 177.624 176.094 0.008 0.000 1.045 96 V CA 1.960 64.248 62.300 -0.020 0.000 1.024 96 V CB -0.405 31.385 31.823 -0.056 0.000 0.651 96 V HN 0.244 nan 8.190 nan 0.000 0.449 97 D N 0.151 120.587 120.400 0.060 0.000 2.092 97 D HA -0.148 4.493 4.640 0.001 0.000 0.193 97 D C 2.171 178.500 176.300 0.048 0.000 0.994 97 D CA 1.408 55.451 54.000 0.072 0.000 0.828 97 D CB -0.577 40.266 40.800 0.071 0.000 0.963 97 D HN 0.275 nan 8.370 nan 0.000 0.450 98 V N 0.936 120.871 119.914 0.036 0.000 2.332 98 V HA -0.194 3.927 4.120 0.001 0.000 0.248 98 V C 2.516 178.584 176.094 -0.045 0.000 1.055 98 V CA 1.138 63.430 62.300 -0.013 0.000 1.038 98 V CB -0.295 31.500 31.823 -0.047 0.000 0.651 98 V HN 0.259 nan 8.190 nan 0.000 0.450 99 L N -0.250 120.949 121.223 -0.040 0.000 2.131 99 L HA -0.101 4.240 4.340 0.001 0.000 0.206 99 L C 2.635 179.491 176.870 -0.025 0.000 1.087 99 L CA 1.709 56.511 54.840 -0.064 0.000 0.767 99 L CB -0.387 41.649 42.059 -0.038 0.000 0.917 99 L HN 0.511 nan 8.230 nan 0.000 0.441 100 E N 0.186 120.380 120.200 -0.010 0.000 2.085 100 E HA -0.254 4.097 4.350 0.001 0.000 0.194 100 E C 1.658 178.292 176.600 0.056 0.000 0.994 100 E CA 1.334 57.759 56.400 0.041 0.000 0.801 100 E CB 0.065 29.847 29.700 0.136 0.000 0.743 100 E HN 0.514 nan 8.360 nan 0.000 0.453 101 N N -0.339 118.393 118.700 0.054 0.000 2.171 101 N HA -0.164 4.577 4.740 0.001 0.000 0.184 101 N C 1.912 177.446 175.510 0.039 0.000 1.021 101 N CA 1.309 54.387 53.050 0.047 0.000 0.854 101 N CB -0.428 38.087 38.487 0.046 0.000 0.994 101 N HN 0.345 nan 8.380 nan 0.000 0.426 102 H N 1.303 120.335 119.070 -0.065 0.000 2.357 102 H HA 0.099 4.656 4.556 0.001 0.000 0.301 102 H C 2.153 177.437 175.328 -0.074 0.000 1.082 102 H CA 1.198 57.194 56.048 -0.087 0.000 1.342 102 H CB -0.250 29.419 29.762 -0.155 0.000 1.389 102 H HN 0.058 nan 8.280 nan 0.000 0.511 103 L N -0.586 120.603 121.223 -0.057 0.000 2.191 103 L HA -0.159 4.182 4.340 0.001 0.000 0.212 103 L C 2.383 179.208 176.870 -0.075 0.000 1.103 103 L CA 1.111 55.892 54.840 -0.099 0.000 0.769 103 L CB -0.287 41.727 42.059 -0.075 0.000 0.908 103 L HN 0.398 nan 8.230 nan 0.000 0.438 104 M N -0.117 119.459 119.600 -0.040 0.000 2.156 104 M HA -0.150 4.331 4.480 0.001 0.000 0.264 104 M C 1.695 177.980 176.300 -0.025 0.000 1.067 104 M CA 1.714 57.011 55.300 -0.005 0.000 1.131 104 M CB -0.351 32.260 32.600 0.019 0.000 1.368 104 M HN 0.039 nan 8.290 nan 0.000 0.416 105 D N 0.118 120.467 120.400 -0.085 0.000 2.133 105 D HA -0.155 4.485 4.640 0.001 0.000 0.195 105 D C 2.031 178.277 176.300 -0.092 0.000 0.997 105 D CA 1.517 55.462 54.000 -0.092 0.000 0.840 105 D CB -0.314 40.392 40.800 -0.158 0.000 0.947 105 D HN 0.407 nan 8.370 nan 0.000 0.452 106 L N 0.152 121.275 121.223 -0.167 0.000 2.217 106 L HA -0.034 4.307 4.340 0.001 0.000 0.211 106 L C 2.593 179.489 176.870 0.042 0.000 1.107 106 L CA 0.512 55.299 54.840 -0.087 0.000 0.783 106 L CB -0.270 41.691 42.059 -0.163 0.000 0.919 106 L HN -0.038 nan 8.230 nan 0.000 0.442 107 R N 0.132 120.658 120.500 0.043 0.000 2.066 107 R HA -0.135 4.206 4.340 0.001 0.000 0.232 107 R C 2.366 178.782 176.300 0.194 0.000 1.131 107 R CA 1.219 57.400 56.100 0.135 0.000 0.955 107 R CB 0.015 30.374 30.300 0.099 0.000 0.851 107 R HN 0.180 nan 8.270 nan 0.000 0.432 108 M N 0.558 120.234 119.600 0.125 0.000 2.117 108 M HA -0.054 4.427 4.480 0.001 0.000 0.262 108 M C 2.448 178.820 176.300 0.121 0.000 1.065 108 M CA 1.642 57.015 55.300 0.121 0.000 1.114 108 M CB -1.237 31.408 32.600 0.076 0.000 1.361 108 M HN 0.285 nan 8.290 nan 0.000 0.408 109 A N 0.008 122.901 122.820 0.122 0.000 1.873 109 A HA -0.236 4.085 4.320 0.001 0.000 0.218 109 A C 2.144 179.823 177.584 0.157 0.000 1.193 109 A CA 1.812 53.938 52.037 0.147 0.000 0.629 109 A CB -1.214 17.895 19.000 0.182 0.000 0.826 109 A HN 0.418 nan 8.150 nan 0.000 0.447 110 F N 0.856 120.809 119.950 0.005 0.000 2.134 110 F HA -0.050 4.478 4.527 0.001 0.000 0.299 110 F C 2.586 178.286 175.800 -0.166 0.000 1.097 110 F CA 0.910 58.809 58.000 -0.168 0.000 1.264 110 F CB -0.744 38.217 39.000 -0.064 0.000 1.001 110 F HN 0.265 nan 8.300 nan 0.000 0.479 111 A N 0.415 123.249 122.820 0.025 0.000 1.865 111 A HA -0.249 4.072 4.320 0.001 0.000 0.217 111 A C 2.244 179.752 177.584 -0.128 0.000 1.191 111 A CA 2.029 54.044 52.037 -0.037 0.000 0.623 111 A CB -0.776 18.391 19.000 0.278 0.000 0.826 111 A HN 0.335 nan 8.150 nan 0.000 0.444 112 R N -0.884 119.604 120.500 -0.019 0.000 2.103 112 R HA -0.150 4.191 4.340 0.001 0.000 0.242 112 R C 2.045 178.282 176.300 -0.105 0.000 1.142 112 R CA 1.595 57.690 56.100 -0.008 0.000 0.960 112 R CB -0.956 29.354 30.300 0.017 0.000 0.858 112 R HN 0.578 nan 8.270 nan 0.000 0.439 113 L N -0.275 120.808 121.223 -0.233 0.000 1.973 113 L HA -0.161 4.180 4.340 0.001 0.000 0.208 113 L C 1.687 178.291 176.870 -0.444 0.000 1.073 113 L CA 1.828 56.503 54.840 -0.274 0.000 0.746 113 L CB -0.750 41.066 42.059 -0.403 0.000 0.891 113 L HN 0.220 nan 8.230 nan 0.000 0.433 114 C N -0.640 118.110 119.300 -0.917 0.000 2.443 114 C HA -0.092 4.369 4.460 0.001 0.000 0.290 114 C C 2.209 176.575 174.990 -1.039 0.000 1.476 114 C CA 0.246 58.526 59.018 -1.231 0.000 1.772 114 C CB -1.797 24.916 27.740 -1.713 0.000 1.714 114 C HN 0.609 nan 8.230 nan 0.000 0.562 115 Y N 0.017 119.972 120.300 -0.575 0.000 2.522 115 Y HA 0.188 4.739 4.550 0.001 0.000 0.277 115 Y C 1.857 177.619 175.900 -0.230 0.000 1.104 115 Y CA 0.345 58.219 58.100 -0.377 0.000 1.260 115 Y CB -0.553 37.731 38.460 -0.293 0.000 1.151 115 Y HN 0.118 nan 8.280 nan 0.000 0.539 116 S N 2.605 118.289 115.700 -0.026 0.000 2.560 116 S HA 0.031 4.502 4.470 0.001 0.000 0.284 116 S C -1.283 173.329 174.600 0.021 0.000 1.327 116 S CA -1.146 57.059 58.200 0.007 0.000 1.055 116 S CB 0.661 63.875 63.200 0.022 0.000 0.868 116 S HN 0.107 nan 8.310 nan 0.000 0.506 117 P HA 0.008 nan 4.420 nan 0.000 0.226 117 P C -0.069 177.267 177.300 0.060 0.000 1.153 117 P CA 0.756 63.871 63.100 0.025 0.000 0.777 117 P CB 0.065 31.766 31.700 0.002 0.000 0.794 118 D N -0.758 119.680 120.400 0.063 0.000 2.434 118 D HA 0.028 4.669 4.640 0.001 0.000 0.232 118 D C 1.223 177.588 176.300 0.108 0.000 1.166 118 D CA -0.433 53.606 54.000 0.064 0.000 0.830 118 D CB -0.597 40.225 40.800 0.038 0.000 0.960 118 D HN 0.024 nan 8.370 nan 0.000 0.497 119 F N 2.828 122.758 119.950 -0.033 0.000 2.027 119 F HA -0.279 4.249 4.527 0.001 0.000 0.297 119 F C 1.943 177.741 175.800 -0.003 0.000 1.129 119 F CA 1.699 59.676 58.000 -0.038 0.000 1.195 119 F CB 0.017 38.995 39.000 -0.037 0.000 0.960 119 F HN -0.102 nan 8.300 nan 0.000 0.485 120 E N 0.245 120.285 120.200 -0.266 0.000 2.209 120 E HA -0.253 4.097 4.350 0.001 0.000 0.196 120 E C 2.140 178.624 176.600 -0.194 0.000 0.993 120 E CA 1.407 57.585 56.400 -0.372 0.000 0.819 120 E CB -0.408 29.179 29.700 -0.189 0.000 0.745 120 E HN 0.479 nan 8.360 nan 0.000 0.477 121 K N 0.545 120.891 120.400 -0.089 0.000 2.167 121 K HA 0.024 4.345 4.320 0.001 0.000 0.203 121 K C 2.070 178.654 176.600 -0.027 0.000 1.052 121 K CA 0.364 56.626 56.287 -0.043 0.000 0.956 121 K CB 0.119 32.612 32.500 -0.011 0.000 0.735 121 K HN 0.021 nan 8.250 nan 0.000 0.451 122 L N 0.355 121.570 121.223 -0.014 0.000 2.307 122 L HA 0.058 4.399 4.340 0.001 0.000 0.211 122 L C 2.317 179.217 176.870 0.050 0.000 1.099 122 L CA 0.456 55.316 54.840 0.033 0.000 0.816 122 L CB -0.246 41.853 42.059 0.068 0.000 0.952 122 L HN 0.121 nan 8.230 nan 0.000 0.455 123 K N 0.912 121.285 120.400 -0.046 0.000 2.089 123 K HA -0.189 4.132 4.320 0.001 0.000 0.210 123 K C -0.497 176.162 176.600 0.098 0.000 1.048 123 K CA 1.736 58.022 56.287 -0.002 0.000 0.926 123 K CB -0.711 31.630 32.500 -0.266 0.000 0.714 123 K HN 0.231 nan 8.250 nan 0.000 0.448 124 P HA -0.113 nan 4.420 nan 0.000 0.216 124 P C 1.123 178.462 177.300 0.065 0.000 1.153 124 P CA 1.712 64.835 63.100 0.038 0.000 0.844 124 P CB -0.020 31.680 31.700 -0.000 0.000 0.787 125 A N -0.340 122.525 122.820 0.074 0.000 1.877 125 A HA -0.230 4.091 4.320 0.001 0.000 0.216 125 A C 2.417 180.055 177.584 0.090 0.000 1.186 125 A CA 1.587 53.664 52.037 0.067 0.000 0.620 125 A CB -2.040 17.001 19.000 0.067 0.000 0.822 125 A HN 0.127 nan 8.150 nan 0.000 0.443 126 Y N 0.558 120.884 120.300 0.042 0.000 2.040 126 Y HA -0.243 4.308 4.550 0.001 0.000 0.275 126 Y C 1.958 177.899 175.900 0.069 0.000 1.171 126 Y CA 2.209 60.347 58.100 0.064 0.000 1.123 126 Y CB -0.470 38.053 38.460 0.104 0.000 0.963 126 Y HN 0.211 nan 8.280 nan 0.000 0.493 127 L N 0.209 121.511 121.223 0.132 0.000 2.353 127 L HA -0.161 4.179 4.340 0.001 0.000 0.220 127 L C 2.336 179.176 176.870 -0.049 0.000 1.133 127 L CA 1.446 56.308 54.840 0.036 0.000 0.798 127 L CB -0.468 41.666 42.059 0.125 0.000 0.922 127 L HN 0.280 nan 8.230 nan 0.000 0.445 128 E N 0.063 120.240 120.200 -0.037 0.000 2.072 128 E HA -0.192 4.159 4.350 0.001 0.000 0.190 128 E C 1.994 178.549 176.600 -0.075 0.000 0.982 128 E CA 1.217 57.594 56.400 -0.039 0.000 0.803 128 E CB 0.127 29.817 29.700 -0.017 0.000 0.755 128 E HN 0.326 nan 8.360 nan 0.000 0.453 129 Q N -0.149 119.570 119.800 -0.135 0.000 2.319 129 Q HA 0.116 4.457 4.340 0.001 0.000 0.202 129 Q C 2.019 177.898 176.000 -0.202 0.000 0.896 129 Q CA -0.161 55.560 55.803 -0.136 0.000 0.942 129 Q CB 0.346 29.015 28.738 -0.115 0.000 1.083 129 Q HN 0.366 nan 8.270 nan 0.000 0.510 130 L N 1.291 122.324 121.223 -0.317 0.000 1.963 130 L HA -0.227 4.114 4.340 0.001 0.000 0.220 130 L C -0.647 176.140 176.870 -0.137 0.000 1.076 130 L CA 2.243 56.908 54.840 -0.292 0.000 0.772 130 L CB -1.499 40.399 42.059 -0.269 0.000 0.892 130 L HN 0.114 nan 8.230 nan 0.000 0.435 131 P HA -0.210 nan 4.420 nan 0.000 0.219 131 P C 1.364 178.642 177.300 -0.037 0.000 1.158 131 P CA 2.091 65.162 63.100 -0.047 0.000 0.895 131 P CB -0.288 31.390 31.700 -0.037 0.000 0.792 132 G N -0.586 108.188 108.800 -0.044 0.000 2.408 132 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 132 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 132 G C 1.404 176.294 174.900 -0.017 0.000 1.150 132 G CA 0.718 45.802 45.100 -0.028 0.000 0.776 132 G HN 0.294 nan 8.290 nan 0.000 0.542 133 K N -0.053 120.328 120.400 -0.032 0.000 2.057 133 K HA 0.087 4.408 4.320 0.001 0.000 0.207 133 K C 2.444 179.054 176.600 0.016 0.000 1.049 133 K CA 0.737 57.022 56.287 -0.004 0.000 0.931 133 K CB -0.285 32.186 32.500 -0.049 0.000 0.714 133 K HN 0.259 nan 8.250 nan 0.000 0.440 134 L N 0.517 121.737 121.223 -0.005 0.000 2.093 134 L HA -0.124 4.217 4.340 0.001 0.000 0.208 134 L C 2.586 179.473 176.870 0.029 0.000 1.085 134 L CA 1.066 55.915 54.840 0.015 0.000 0.755 134 L CB -0.348 41.712 42.059 0.003 0.000 0.904 134 L HN 0.150 nan 8.230 nan 0.000 0.435 135 R N -0.233 120.277 120.500 0.016 0.000 2.096 135 R HA -0.175 4.166 4.340 0.001 0.000 0.235 135 R C 2.361 178.679 176.300 0.031 0.000 1.127 135 R CA 1.353 57.464 56.100 0.019 0.000 0.968 135 R CB -0.170 30.134 30.300 0.006 0.000 0.861 135 R HN 0.503 nan 8.270 nan 0.000 0.440 136 Q N 0.290 120.106 119.800 0.027 0.000 2.050 136 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 136 Q C 2.261 178.300 176.000 0.064 0.000 0.980 136 Q CA 1.297 57.112 55.803 0.020 0.000 0.840 136 Q CB -0.111 28.618 28.738 -0.016 0.000 0.898 136 Q HN 0.355 nan 8.270 nan 0.000 0.424 137 L N 0.130 121.410 121.223 0.094 0.000 2.083 137 L HA -0.191 4.150 4.340 0.001 0.000 0.209 137 L C 2.673 179.680 176.870 0.229 0.000 1.083 137 L CA 1.016 55.979 54.840 0.205 0.000 0.752 137 L CB -0.465 41.696 42.059 0.171 0.000 0.899 137 L HN 0.221 nan 8.230 nan 0.000 0.433 138 S N -0.024 115.746 115.700 0.116 0.000 2.368 138 S HA -0.232 4.239 4.470 0.001 0.000 0.224 138 S C 2.151 176.770 174.600 0.031 0.000 1.029 138 S CA 1.449 59.680 58.200 0.052 0.000 0.988 138 S CB -0.080 63.140 63.200 0.033 0.000 0.838 138 S HN 0.313 nan 8.310 nan 0.000 0.462 139 R N -0.108 120.429 120.500 0.060 0.000 2.092 139 R HA 0.008 4.349 4.340 0.001 0.000 0.231 139 R C 1.913 178.268 176.300 0.091 0.000 1.119 139 R CA 1.718 57.849 56.100 0.052 0.000 0.970 139 R CB -1.031 29.301 30.300 0.053 0.000 0.864 139 R HN 0.495 nan 8.270 nan 0.000 0.440 140 F N 0.307 120.242 119.950 -0.026 0.000 2.084 140 F HA -0.106 4.422 4.527 0.001 0.000 0.296 140 F C 1.768 177.522 175.800 -0.077 0.000 1.111 140 F CA 1.417 59.408 58.000 -0.015 0.000 1.224 140 F CB -0.733 38.297 39.000 0.051 0.000 0.991 140 F HN 0.150 nan 8.300 nan 0.000 0.471 141 L N 0.397 121.530 121.223 -0.150 0.000 2.042 141 L HA 0.090 4.431 4.340 0.001 0.000 0.210 141 L C 1.792 178.454 176.870 -0.347 0.000 1.076 141 L CA 1.699 56.222 54.840 -0.528 0.000 0.749 141 L CB -1.350 40.267 42.059 -0.736 0.000 0.893 141 L HN 0.508 nan 8.230 nan 0.000 0.432 142 G N -0.925 107.756 108.800 -0.199 0.000 2.591 142 G HA2 -0.430 3.531 3.960 0.001 0.000 0.298 142 G HA3 -0.430 3.531 3.960 0.001 0.000 0.298 142 G C 0.657 175.464 174.900 -0.155 0.000 1.195 142 G CA 1.145 46.157 45.100 -0.147 0.000 0.989 142 G HN 0.984 nan 8.290 nan 0.000 0.551 143 S N 0.384 115.997 115.700 -0.144 0.000 2.568 143 S HA 0.424 4.895 4.470 0.001 0.000 0.232 143 S C 0.898 175.403 174.600 -0.159 0.000 0.975 143 S CA 0.367 58.487 58.200 -0.133 0.000 0.949 143 S CB 0.308 63.450 63.200 -0.096 0.000 0.829 143 S HN 0.772 nan 8.310 nan 0.000 0.479 144 R N 1.051 121.432 120.500 -0.198 0.000 2.679 144 R HA 0.381 4.722 4.340 0.001 0.000 0.269 144 R C 0.824 176.969 176.300 -0.258 0.000 1.076 144 R CA 0.090 56.071 56.100 -0.198 0.000 1.160 144 R CB 0.241 30.418 30.300 -0.204 0.000 1.054 144 R HN 0.140 nan 8.270 nan 0.000 0.507 145 S N 0.232 115.754 115.700 -0.297 0.000 2.395 145 S HA -0.015 4.456 4.470 0.001 0.000 0.225 145 S C -0.174 173.980 174.600 -0.742 0.000 1.027 145 S CA 0.911 58.759 58.200 -0.588 0.000 0.965 145 S CB 0.077 62.838 63.200 -0.732 0.000 0.812 145 S HN 0.434 nan 8.310 nan 0.000 0.482 146 W N -1.363 119.960 121.300 0.039 0.000 2.902 146 W HA 0.503 5.163 4.660 0.001 0.000 0.346 146 W C 0.095 176.577 176.519 -0.062 0.000 1.139 146 W CA -1.118 56.307 57.345 0.134 0.000 1.139 146 W CB 0.262 29.829 29.460 0.178 0.000 1.439 146 W HN -0.139 nan 8.180 nan 0.000 0.558 147 F N 0.463 120.564 119.950 0.252 0.000 2.494 147 F HA -0.122 4.406 4.527 0.001 0.000 0.298 147 F C 1.613 177.379 175.800 -0.057 0.000 1.106 147 F CA 1.153 59.162 58.000 0.015 0.000 1.452 147 F CB -0.242 38.773 39.000 0.024 0.000 1.085 147 F HN 0.088 nan 8.300 nan 0.000 0.569 148 V N -2.187 117.823 119.914 0.162 0.000 3.307 148 V HA 0.482 4.603 4.120 0.001 0.000 0.244 148 V C 1.183 177.300 176.094 0.038 0.000 1.196 148 V CA 0.927 63.270 62.300 0.071 0.000 1.132 148 V CB 0.572 32.453 31.823 0.097 0.000 0.875 148 V HN 0.365 nan 8.190 nan 0.000 0.468 149 G N -0.451 108.410 108.800 0.101 0.000 2.600 149 G HA2 0.008 3.969 3.960 0.001 0.000 0.103 149 G HA3 0.008 3.969 3.960 0.001 0.000 0.103 149 G C -0.490 174.522 174.900 0.186 0.000 1.090 149 G CA 0.487 45.637 45.100 0.083 0.000 1.090 149 G HN -0.004 nan 8.290 nan 0.000 0.500 150 D N 0.306 120.818 120.400 0.188 0.000 2.350 150 D HA 0.145 4.786 4.640 0.001 0.000 0.213 150 D C 0.679 177.201 176.300 0.370 0.000 1.031 150 D CA 0.333 54.499 54.000 0.277 0.000 0.861 150 D CB 0.200 41.089 40.800 0.149 0.000 0.926 150 D HN 0.298 nan 8.370 nan 0.000 0.520 151 K N 0.937 121.478 120.400 0.236 0.000 2.183 151 K HA 0.235 4.556 4.320 0.001 0.000 0.274 151 K C -0.493 176.087 176.600 -0.034 0.000 1.009 151 K CA -0.625 55.719 56.287 0.094 0.000 0.888 151 K CB 1.004 33.544 32.500 0.067 0.000 1.078 151 K HN 0.037 nan 8.250 nan 0.000 0.459 152 L N 4.458 125.472 121.223 -0.349 0.000 2.349 152 L HA 0.248 4.589 4.340 0.001 0.000 0.275 152 L C 0.036 176.802 176.870 -0.173 0.000 1.115 152 L CA 0.193 54.663 54.840 -0.618 0.000 0.820 152 L CB 1.106 42.601 42.059 -0.940 0.000 1.135 152 L HN 0.930 nan 8.230 nan 0.000 0.445 153 T N -0.137 114.401 114.554 -0.026 0.000 2.831 153 T HA 0.293 4.643 4.350 0.001 0.000 0.287 153 T C 0.761 175.536 174.700 0.124 0.000 1.070 153 T CA -0.544 61.578 62.100 0.036 0.000 1.010 153 T CB 0.910 69.766 68.868 -0.019 0.000 1.264 153 T HN 0.459 nan 8.240 nan 0.000 0.532 154 F N 1.036 120.998 119.950 0.019 0.000 2.269 154 F HA 0.034 4.562 4.527 0.001 0.000 0.301 154 F C 2.038 177.933 175.800 0.159 0.000 1.082 154 F CA 0.976 58.963 58.000 -0.022 0.000 1.360 154 F CB -1.341 37.599 39.000 -0.099 0.000 1.041 154 F HN 0.349 nan 8.300 nan 0.000 0.512 155 V N -1.651 117.946 119.914 -0.528 0.000 3.078 155 V HA -0.155 3.966 4.120 0.001 0.000 0.265 155 V C 1.583 177.685 176.094 0.013 0.000 1.122 155 V CA 1.946 64.050 62.300 -0.326 0.000 1.141 155 V CB -0.853 30.716 31.823 -0.424 0.000 0.735 155 V HN 0.351 nan 8.190 nan 0.000 0.498 156 D N 0.130 120.678 120.400 0.247 0.000 2.249 156 D HA -0.005 4.636 4.640 0.001 0.000 0.205 156 D C 1.820 178.273 176.300 0.255 0.000 0.962 156 D CA 1.120 55.374 54.000 0.423 0.000 0.860 156 D CB -0.002 41.144 40.800 0.576 0.000 0.955 156 D HN 0.573 nan 8.370 nan 0.000 0.505 157 F N 0.636 120.653 119.950 0.112 0.000 2.259 157 F HA -0.060 4.468 4.527 0.001 0.000 0.298 157 F C 2.145 177.973 175.800 0.047 0.000 1.088 157 F CA 0.179 58.214 58.000 0.059 0.000 1.358 157 F CB -0.491 38.628 39.000 0.199 0.000 1.040 157 F HN -0.074 nan 8.300 nan 0.000 0.505 158 L N 0.275 121.643 121.223 0.242 0.000 2.005 158 L HA -0.094 4.247 4.340 0.001 0.000 0.207 158 L C 2.604 179.480 176.870 0.011 0.000 1.072 158 L CA 1.934 56.846 54.840 0.121 0.000 0.744 158 L CB -1.590 40.523 42.059 0.090 0.000 0.895 158 L HN 0.101 nan 8.230 nan 0.000 0.433 159 A N -1.662 121.107 122.820 -0.084 0.000 1.917 159 A HA -0.327 3.994 4.320 0.001 0.000 0.219 159 A C 2.330 179.908 177.584 -0.010 0.000 1.182 159 A CA 2.078 53.980 52.037 -0.226 0.000 0.633 159 A CB -1.126 17.484 19.000 -0.650 0.000 0.819 159 A HN 0.557 nan 8.150 nan 0.000 0.448 160 Y N 0.760 121.031 120.300 -0.048 0.000 2.163 160 Y HA -0.170 4.381 4.550 0.001 0.000 0.288 160 Y C 2.041 177.934 175.900 -0.013 0.000 1.136 160 Y CA 1.883 59.937 58.100 -0.076 0.000 1.147 160 Y CB -0.486 37.514 38.460 -0.765 0.000 0.987 160 Y HN 0.437 nan 8.280 nan 0.000 0.509 161 D N -0.394 119.976 120.400 -0.049 0.000 2.088 161 D HA -0.200 4.441 4.640 0.001 0.000 0.191 161 D C 2.239 178.472 176.300 -0.113 0.000 0.992 161 D CA 2.269 56.251 54.000 -0.030 0.000 0.831 161 D CB -0.464 40.428 40.800 0.153 0.000 0.973 161 D HN 0.196 nan 8.370 nan 0.000 0.447 162 V N 0.373 120.246 119.914 -0.069 0.000 2.370 162 V HA -0.246 3.875 4.120 0.001 0.000 0.252 162 V C 2.467 178.481 176.094 -0.135 0.000 1.068 162 V CA 1.184 63.428 62.300 -0.093 0.000 1.061 162 V CB -0.457 31.318 31.823 -0.081 0.000 0.656 162 V HN 0.295 nan 8.190 nan 0.000 0.455 163 L N 0.061 121.214 121.223 -0.116 0.000 2.131 163 L HA -0.057 4.284 4.340 0.001 0.000 0.206 163 L C 2.193 178.997 176.870 -0.109 0.000 1.087 163 L CA 2.054 56.848 54.840 -0.077 0.000 0.767 163 L CB -1.225 40.853 42.059 0.032 0.000 0.917 163 L HN 0.458 nan 8.230 nan 0.000 0.441 164 D N -1.084 119.179 120.400 -0.229 0.000 2.219 164 D HA -0.194 4.447 4.640 0.001 0.000 0.205 164 D C 2.104 178.335 176.300 -0.114 0.000 0.970 164 D CA 1.066 54.923 54.000 -0.239 0.000 0.851 164 D CB 0.228 40.696 40.800 -0.553 0.000 0.943 164 D HN 0.351 nan 8.370 nan 0.000 0.488 165 Q N -0.840 118.880 119.800 -0.132 0.000 2.046 165 Q HA -0.117 4.223 4.340 0.001 0.000 0.200 165 Q C 2.158 178.088 176.000 -0.117 0.000 0.975 165 Q CA 0.969 56.731 55.803 -0.068 0.000 0.836 165 Q CB 0.032 28.703 28.738 -0.111 0.000 0.896 165 Q HN 0.331 nan 8.270 nan 0.000 0.428 166 Q N 0.213 119.869 119.800 -0.241 0.000 2.226 166 Q HA -0.161 4.180 4.340 0.001 0.000 0.204 166 Q C 1.865 177.864 176.000 -0.001 0.000 0.975 166 Q CA 1.151 56.830 55.803 -0.207 0.000 0.866 166 Q CB -0.266 28.368 28.738 -0.173 0.000 0.915 166 Q HN 0.318 nan 8.270 nan 0.000 0.440 167 R N -0.302 120.208 120.500 0.016 0.000 2.148 167 R HA -0.052 4.289 4.340 0.001 0.000 0.223 167 R C 2.037 178.411 176.300 0.123 0.000 1.088 167 R CA 0.824 56.962 56.100 0.064 0.000 0.985 167 R CB -0.011 30.321 30.300 0.053 0.000 0.880 167 R HN 0.090 nan 8.270 nan 0.000 0.451 168 M N -0.136 119.570 119.600 0.177 0.000 2.099 168 M HA -0.056 4.425 4.480 0.001 0.000 0.262 168 M C 1.627 178.185 176.300 0.430 0.000 1.067 168 M CA 1.525 57.022 55.300 0.329 0.000 1.124 168 M CB -0.457 32.419 32.600 0.460 0.000 1.353 168 M HN 0.174 nan 8.290 nan 0.000 0.410 169 F N -0.520 119.478 119.950 0.080 0.000 2.046 169 F HA -0.054 4.474 4.527 0.001 0.000 0.297 169 F C 0.921 176.682 175.800 -0.064 0.000 1.123 169 F CA 1.389 59.242 58.000 -0.244 0.000 1.199 169 F CB -0.172 38.601 39.000 -0.378 0.000 0.972 169 F HN -0.068 nan 8.300 nan 0.000 0.474 170 V N 3.068 123.002 119.914 0.034 0.000 2.320 170 V HA 0.302 4.423 4.120 0.001 0.000 0.268 170 V C -1.626 174.485 176.094 0.027 0.000 1.021 170 V CA -1.573 60.699 62.300 -0.046 0.000 0.813 170 V CB 1.001 32.800 31.823 -0.040 0.000 1.054 170 V HN 0.092 nan 8.190 nan 0.000 0.444 171 P HA -0.134 nan 4.420 nan 0.000 0.218 171 P C 0.238 177.562 177.300 0.041 0.000 1.146 171 P CA 1.479 64.612 63.100 0.055 0.000 0.813 171 P CB 0.123 31.862 31.700 0.064 0.000 0.778 172 D N -1.483 118.932 120.400 0.024 0.000 3.010 172 D HA 0.121 4.762 4.640 0.001 0.000 0.347 172 D C -0.603 175.705 176.300 0.015 0.000 1.340 172 D CA -0.816 53.196 54.000 0.021 0.000 0.858 172 D CB -1.275 39.534 40.800 0.016 0.000 1.111 172 D HN -0.033 nan 8.370 nan 0.000 0.482 173 C N 2.351 121.663 119.300 0.020 0.000 2.482 173 C HA 0.314 4.774 4.460 0.001 0.000 0.378 173 C C -0.575 174.425 174.990 0.016 0.000 1.284 173 C CA -1.646 57.382 59.018 0.016 0.000 1.826 173 C CB 0.664 28.418 27.740 0.022 0.000 2.473 173 C HN 0.378 nan 8.230 nan 0.000 0.562 174 P HA -0.174 nan 4.420 nan 0.000 0.216 174 P C 1.069 178.377 177.300 0.013 0.000 1.157 174 P CA 1.859 64.966 63.100 0.010 0.000 0.880 174 P CB 0.198 31.900 31.700 0.004 0.000 0.791 175 E N -0.569 119.637 120.200 0.011 0.000 2.265 175 E HA -0.078 4.273 4.350 0.001 0.000 0.196 175 E C 2.089 178.704 176.600 0.025 0.000 0.996 175 E CA 0.520 56.928 56.400 0.014 0.000 0.832 175 E CB -0.969 28.735 29.700 0.006 0.000 0.756 175 E HN 0.245 nan 8.360 nan 0.000 0.491 176 L N 0.467 121.708 121.223 0.030 0.000 2.291 176 L HA -0.104 4.237 4.340 0.001 0.000 0.214 176 L C 0.680 177.582 176.870 0.053 0.000 1.120 176 L CA 0.384 55.251 54.840 0.045 0.000 0.799 176 L CB -0.015 42.072 42.059 0.046 0.000 0.925 176 L HN 0.142 nan 8.230 nan 0.000 0.446 177 Q N -0.245 119.579 119.800 0.040 0.000 2.382 177 Q HA 0.474 4.814 4.340 0.001 0.000 0.229 177 Q C 0.685 176.705 176.000 0.034 0.000 1.006 177 Q CA 0.690 56.515 55.803 0.037 0.000 0.916 177 Q CB 0.770 29.524 28.738 0.026 0.000 1.235 177 Q HN 0.276 nan 8.270 nan 0.000 0.512 178 G N 1.499 110.316 108.800 0.029 0.000 2.443 178 G HA2 -0.278 3.682 3.960 0.001 0.000 0.209 178 G HA3 -0.278 3.682 3.960 0.001 0.000 0.209 178 G C 0.483 175.397 174.900 0.024 0.000 1.176 178 G CA 0.070 45.182 45.100 0.019 0.000 1.074 178 G HN 0.634 nan 8.290 nan 0.000 0.577 179 N N 1.098 119.805 118.700 0.012 0.000 2.309 179 N HA -0.009 4.732 4.740 0.001 0.000 0.182 179 N C 2.374 177.920 175.510 0.060 0.000 1.018 179 N CA 2.168 55.221 53.050 0.005 0.000 0.876 179 N CB -0.445 38.017 38.487 -0.041 0.000 0.972 179 N HN 0.649 nan 8.380 nan 0.000 0.434 180 L N -0.034 121.238 121.223 0.081 0.000 2.056 180 L HA -0.043 4.298 4.340 0.001 0.000 0.207 180 L C 2.406 179.406 176.870 0.218 0.000 1.078 180 L CA 0.985 55.919 54.840 0.157 0.000 0.749 180 L CB -0.441 41.690 42.059 0.121 0.000 0.901 180 L HN 0.170 nan 8.230 nan 0.000 0.433 181 S N -0.595 115.188 115.700 0.138 0.000 2.355 181 S HA -0.194 4.277 4.470 0.001 0.000 0.222 181 S C 1.909 176.577 174.600 0.115 0.000 1.031 181 S CA 1.146 59.421 58.200 0.126 0.000 0.993 181 S CB -0.121 63.126 63.200 0.079 0.000 0.859 181 S HN 0.446 nan 8.310 nan 0.000 0.453 182 Q N -0.293 119.554 119.800 0.078 0.000 2.181 182 Q HA -0.145 4.196 4.340 0.001 0.000 0.205 182 Q C 1.888 177.901 176.000 0.022 0.000 0.980 182 Q CA 1.418 57.237 55.803 0.027 0.000 0.862 182 Q CB -0.349 28.384 28.738 -0.009 0.000 0.905 182 Q HN 0.614 nan 8.270 nan 0.000 0.429 183 F N 1.415 121.354 119.950 -0.018 0.000 2.102 183 F HA -0.188 4.340 4.527 0.002 0.000 0.298 183 F C 1.771 177.649 175.800 0.131 0.000 1.105 183 F CA 1.238 59.238 58.000 0.001 0.000 1.239 183 F CB -0.195 38.840 39.000 0.059 0.000 0.991 183 F HN -0.060 nan 8.300 nan 0.000 0.474 184 L N 0.077 121.381 121.223 0.135 0.000 2.012 184 L HA -0.277 4.064 4.340 0.001 0.000 0.210 184 L C 2.540 179.442 176.870 0.054 0.000 1.073 184 L CA 1.848 56.791 54.840 0.171 0.000 0.748 184 L CB -0.963 41.277 42.059 0.302 0.000 0.891 184 L HN 0.250 nan 8.230 nan 0.000 0.431 185 Q N -0.696 119.121 119.800 0.028 0.000 2.170 185 Q HA -0.223 4.118 4.340 0.001 0.000 0.203 185 Q C 2.265 178.223 176.000 -0.069 0.000 0.976 185 Q CA 1.200 57.001 55.803 -0.003 0.000 0.858 185 Q CB -0.157 28.581 28.738 -0.000 0.000 0.907 185 Q HN 0.375 nan 8.270 nan 0.000 0.433 186 R N -0.115 120.299 120.500 -0.144 0.000 2.073 186 R HA -0.123 4.218 4.340 0.001 0.000 0.229 186 R C 1.901 178.141 176.300 -0.099 0.000 1.120 186 R CA 0.999 56.984 56.100 -0.192 0.000 0.967 186 R CB -0.130 29.921 30.300 -0.416 0.000 0.862 186 R HN 0.221 nan 8.270 nan 0.000 0.436 187 F N 1.793 121.520 119.950 -0.370 0.000 2.113 187 F HA -0.087 4.441 4.527 0.002 0.000 0.297 187 F C 1.679 177.239 175.800 -0.400 0.000 1.103 187 F CA 1.657 59.411 58.000 -0.410 0.000 1.248 187 F CB 0.089 38.636 39.000 -0.756 0.000 0.999 187 F HN 0.056 nan 8.300 nan 0.000 0.475 188 E N -0.157 119.939 120.200 -0.173 0.000 2.409 188 E HA -0.089 4.262 4.350 0.001 0.000 0.198 188 E C 1.799 178.307 176.600 -0.152 0.000 1.024 188 E CA 0.588 56.885 56.400 -0.172 0.000 0.861 188 E CB -0.237 29.439 29.700 -0.040 0.000 0.788 188 E HN 0.453 nan 8.360 nan 0.000 0.521 189 A N 0.824 123.566 122.820 -0.130 0.000 2.275 189 A HA 0.130 4.451 4.320 0.001 0.000 0.212 189 A C 0.867 178.396 177.584 -0.092 0.000 1.201 189 A CA -0.236 51.747 52.037 -0.089 0.000 0.843 189 A CB -0.030 18.935 19.000 -0.058 0.000 0.873 189 A HN 0.078 nan 8.150 nan 0.000 0.492 190 L N 0.992 122.120 121.223 -0.158 0.000 2.499 190 L HA 0.020 4.361 4.340 0.001 0.000 0.273 190 L C 1.361 178.182 176.870 -0.083 0.000 1.195 190 L CA -0.713 54.055 54.840 -0.120 0.000 0.882 190 L CB 0.356 42.258 42.059 -0.261 0.000 1.133 190 L HN 0.328 nan 8.230 nan 0.000 0.483 191 E N 2.931 123.109 120.200 -0.038 0.000 2.055 191 E HA -0.251 4.099 4.350 0.001 0.000 0.209 191 E C 1.710 178.289 176.600 -0.035 0.000 1.036 191 E CA 1.731 58.108 56.400 -0.038 0.000 0.849 191 E CB -0.067 29.610 29.700 -0.039 0.000 0.767 191 E HN 0.509 nan 8.360 nan 0.000 0.461 192 K N 0.023 120.400 120.400 -0.038 0.000 2.283 192 K HA -0.055 4.266 4.320 0.001 0.000 0.202 192 K C 2.091 178.713 176.600 0.038 0.000 1.048 192 K CA 0.457 56.732 56.287 -0.019 0.000 0.948 192 K CB 0.033 32.480 32.500 -0.089 0.000 0.742 192 K HN 0.131 nan 8.250 nan 0.000 0.458 193 I N 0.761 121.328 120.570 -0.006 0.000 2.277 193 I HA -0.155 4.016 4.170 0.001 0.000 0.243 193 I C 2.095 178.181 176.117 -0.052 0.000 1.094 193 I CA 1.140 62.417 61.300 -0.038 0.000 1.393 193 I CB -1.069 36.752 38.000 -0.299 0.000 1.078 193 I HN 0.003 nan 8.210 nan 0.000 0.417 194 S N 1.664 117.314 115.700 -0.084 0.000 2.359 194 S HA -0.162 4.309 4.470 0.001 0.000 0.224 194 S C 2.278 176.843 174.600 -0.058 0.000 1.035 194 S CA 1.463 59.610 58.200 -0.089 0.000 1.018 194 S CB -0.499 62.660 63.200 -0.068 0.000 0.876 194 S HN 0.525 nan 8.310 nan 0.000 0.448 195 A N 0.735 123.550 122.820 -0.009 0.000 1.940 195 A HA -0.146 4.175 4.320 0.001 0.000 0.219 195 A C 2.016 179.650 177.584 0.083 0.000 1.176 195 A CA 1.705 53.758 52.037 0.026 0.000 0.631 195 A CB -0.944 18.077 19.000 0.035 0.000 0.814 195 A HN 0.557 nan 8.150 nan 0.000 0.446 196 Y N 0.315 120.596 120.300 -0.032 0.000 2.242 196 Y HA -0.117 4.434 4.550 0.001 0.000 0.291 196 Y C 2.209 178.084 175.900 -0.043 0.000 1.137 196 Y CA 1.735 59.850 58.100 0.025 0.000 1.181 196 Y CB -0.405 38.102 38.460 0.078 0.000 0.989 196 Y HN 0.299 nan 8.280 nan 0.000 0.527 197 M N -0.573 118.813 119.600 -0.356 0.000 2.394 197 M HA -0.107 4.374 4.480 0.001 0.000 0.264 197 M C 1.469 177.554 176.300 -0.358 0.000 1.073 197 M CA 1.465 56.292 55.300 -0.788 0.000 1.111 197 M CB -0.141 31.991 32.600 -0.781 0.000 1.401 197 M HN 0.100 nan 8.290 nan 0.000 0.448 198 R N 0.079 120.481 120.500 -0.163 0.000 2.359 198 R HA 0.117 4.458 4.340 0.001 0.000 0.231 198 R C 0.912 177.203 176.300 -0.016 0.000 0.913 198 R CA -0.107 55.952 56.100 -0.068 0.000 1.075 198 R CB 0.212 30.485 30.300 -0.044 0.000 1.087 198 R HN 0.302 nan 8.270 nan 0.000 0.515 199 S N -1.401 114.297 115.700 -0.004 0.000 2.671 199 S HA 0.312 4.783 4.470 0.001 0.000 0.272 199 S C 1.161 175.795 174.600 0.057 0.000 1.174 199 S CA -0.416 57.815 58.200 0.050 0.000 1.004 199 S CB 1.554 64.827 63.200 0.121 0.000 1.077 199 S HN 0.142 nan 8.310 nan 0.000 0.553 200 G N -0.856 107.987 108.800 0.072 0.000 3.189 200 G HA2 0.181 4.142 3.960 0.001 0.000 0.225 200 G HA3 0.181 4.142 3.960 0.001 0.000 0.225 200 G C 1.107 176.058 174.900 0.084 0.000 1.159 200 G CA -0.488 44.653 45.100 0.069 0.000 0.763 200 G HN 0.683 nan 8.290 nan 0.000 0.549 201 R N -0.902 119.668 120.500 0.117 0.000 2.206 201 R HA 0.185 4.526 4.340 0.001 0.000 0.198 201 R C 0.272 176.644 176.300 0.121 0.000 0.986 201 R CA -0.548 55.650 56.100 0.164 0.000 1.029 201 R CB 0.091 30.581 30.300 0.317 0.000 0.966 201 R HN 0.305 nan 8.270 nan 0.000 0.487 202 F N 3.554 123.370 119.950 -0.223 0.000 2.578 202 F HA 0.032 4.560 4.527 0.001 0.000 0.376 202 F C 0.304 176.059 175.800 -0.074 0.000 1.085 202 F CA 0.056 57.833 58.000 -0.372 0.000 1.260 202 F CB 0.486 39.142 39.000 -0.574 0.000 1.095 202 F HN -0.111 nan 8.300 nan 0.000 0.573 203 M N 6.273 125.466 119.600 -0.679 0.000 2.053 203 M HA 0.351 4.832 4.480 0.001 0.000 0.297 203 M C -0.023 175.892 176.300 -0.641 0.000 0.921 203 M CA -0.679 54.361 55.300 -0.433 0.000 0.918 203 M CB 1.824 34.332 32.600 -0.152 0.000 1.499 203 M HN 0.700 nan 8.290 nan 0.000 0.422 204 K N 2.648 122.764 120.400 -0.472 0.000 2.217 204 K HA 0.329 4.650 4.320 0.001 0.000 0.202 204 K C 0.077 176.548 176.600 -0.216 0.000 1.051 204 K CA 1.218 57.344 56.287 -0.269 0.000 0.952 204 K CB 0.300 32.859 32.500 0.099 0.000 0.736 204 K HN 0.901 nan 8.250 nan 0.000 0.453 205 A N 0.914 123.637 122.820 -0.161 0.000 2.599 205 A HA 0.485 4.806 4.320 0.001 0.000 0.290 205 A C -2.841 174.698 177.584 -0.075 0.000 1.101 205 A CA -1.344 50.612 52.037 -0.134 0.000 0.674 205 A CB 1.205 20.141 19.000 -0.108 0.000 1.277 205 A HN 0.047 nan 8.150 nan 0.000 0.419 206 P HA 0.400 nan 4.420 nan 0.000 0.277 206 P C 0.451 177.654 177.300 -0.161 0.000 1.240 206 P CA -0.304 62.741 63.100 -0.093 0.000 0.798 206 P CB 0.849 32.552 31.700 0.005 0.000 0.979 207 I N 0.129 120.531 120.570 -0.281 0.000 2.233 207 I HA -0.131 4.040 4.170 0.001 0.000 0.243 207 I C 0.847 176.626 176.117 -0.563 0.000 1.093 207 I CA 1.404 62.405 61.300 -0.498 0.000 1.380 207 I CB -0.268 37.317 38.000 -0.693 0.000 1.067 207 I HN 0.201 nan 8.210 nan 0.000 0.413 208 F N -1.535 118.353 119.950 -0.104 0.000 2.557 208 F HA 0.299 4.827 4.527 0.001 0.000 0.336 208 F C 0.142 175.918 175.800 -0.041 0.000 1.058 208 F CA -0.949 57.003 58.000 -0.080 0.000 0.988 208 F CB 0.099 38.908 39.000 -0.318 0.000 1.275 208 F HN -0.133 nan 8.300 nan 0.000 0.488 209 W N 0.967 122.292 121.300 0.041 0.000 2.089 209 W HA 0.023 4.684 4.660 0.001 0.000 0.355 209 W C 0.785 177.164 176.519 -0.233 0.000 1.305 209 W CA -1.005 56.148 57.345 -0.320 0.000 1.281 209 W CB 0.006 29.309 29.460 -0.261 0.000 1.183 209 W HN 0.505 nan 8.180 nan 0.000 0.604 210 Y N 0.850 121.282 120.300 0.219 0.000 2.556 210 Y HA -0.159 4.392 4.550 0.002 0.000 0.290 210 Y C 2.411 178.194 175.900 -0.195 0.000 1.149 210 Y CA 1.650 59.730 58.100 -0.035 0.000 1.329 210 Y CB -1.486 36.956 38.460 -0.030 0.000 0.975 210 Y HN 0.189 nan 8.280 nan 0.000 0.561 211 T N -0.392 114.033 114.554 -0.215 0.000 3.100 211 T HA 0.279 4.630 4.350 0.001 0.000 0.253 211 T C 1.010 175.633 174.700 -0.128 0.000 1.118 211 T CA 0.401 62.323 62.100 -0.298 0.000 1.058 211 T CB -0.411 68.084 68.868 -0.622 0.000 0.953 211 T HN 0.287 nan 8.240 nan 0.000 0.515 212 A N 0.749 123.518 122.820 -0.084 0.000 2.440 212 A HA 0.477 4.798 4.320 0.001 0.000 0.251 212 A C 1.065 178.482 177.584 -0.278 0.000 1.089 212 A CA -0.323 51.533 52.037 -0.300 0.000 0.779 212 A CB 0.185 18.815 19.000 -0.615 0.000 1.022 212 A HN 0.271 nan 8.150 nan 0.000 0.492 213 L N 0.764 121.783 121.223 -0.340 0.000 2.093 213 L HA -0.016 4.325 4.340 0.001 0.000 0.208 213 L C 0.809 177.530 176.870 -0.249 0.000 1.085 213 L CA 1.134 55.827 54.840 -0.245 0.000 0.755 213 L CB -0.434 41.503 42.059 -0.202 0.000 0.904 213 L HN 0.792 nan 8.230 nan 0.000 0.435 214 W N 1.030 121.956 121.300 -0.622 0.000 2.376 214 W HA 0.364 5.025 4.660 0.002 0.000 0.312 214 W C 0.217 176.660 176.519 -0.127 0.000 1.060 214 W CA -1.097 56.018 57.345 -0.383 0.000 1.221 214 W CB 0.400 29.535 29.460 -0.543 0.000 1.281 214 W HN 0.037 nan 8.180 nan 0.000 0.456 215 N N 4.229 122.358 118.700 -0.952 0.000 2.467 215 N HA -0.271 4.469 4.740 0.001 0.000 0.294 215 N C -0.072 175.279 175.510 -0.265 0.000 1.361 215 N CA 1.432 54.029 53.050 -0.756 0.000 0.665 215 N CB -0.602 37.137 38.487 -1.246 0.000 0.939 215 N HN 0.700 nan 8.380 nan 0.000 0.520 216 N N 0.136 118.748 118.700 -0.146 0.000 2.118 216 N HA 0.002 4.743 4.740 0.001 0.000 0.226 216 N C -0.117 175.464 175.510 0.118 0.000 1.305 216 N CA -0.294 52.788 53.050 0.053 0.000 0.890 216 N CB 0.412 38.937 38.487 0.063 0.000 1.118 216 N HN 0.517 nan 8.380 nan 0.000 0.511 217 K N 0.000 120.388 120.400 -0.020 0.000 2.780 217 K HA 0.000 4.321 4.320 0.001 0.000 0.191 217 K CA 0.000 56.273 56.287 -0.024 0.000 0.838 217 K CB 0.000 32.459 32.500 -0.068 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543