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 1g30_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF GE 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.050 0.000 1.063 16 I CA 0.000 61.330 61.300 0.050 0.000 1.566 16 I CB 0.000 38.015 38.000 0.025 0.000 1.214 17 V N 6.211 126.160 119.914 0.059 0.000 2.432 17 V HA 0.398 4.463 4.120 -0.092 0.000 0.275 17 V C 0.834 176.963 176.094 0.058 0.000 1.043 17 V CA -0.229 62.103 62.300 0.054 0.000 0.925 17 V CB 1.007 32.862 31.823 0.053 0.000 0.985 17 V HN 0.855 nan 8.190 nan 0.000 0.466 18 E N 1.660 121.888 120.200 0.046 0.000 2.637 18 E HA -0.171 4.124 4.350 -0.092 0.000 0.265 18 E C 0.552 177.182 176.600 0.050 0.000 1.073 18 E CA 0.998 57.425 56.400 0.045 0.000 0.778 18 E CB -1.278 28.452 29.700 0.050 0.000 1.362 18 E HN 0.991 nan 8.360 nan 0.000 0.413 19 G N -0.070 108.755 108.800 0.041 0.000 2.702 19 G HA2 0.714 4.619 3.960 -0.092 0.000 0.254 19 G HA3 0.714 4.619 3.960 -0.092 0.000 0.254 19 G C -0.066 174.846 174.900 0.020 0.000 1.380 19 G CA 0.339 45.459 45.100 0.034 0.000 1.042 19 G HN 0.345 nan 8.290 nan 0.000 0.557 20 S N -1.195 114.510 115.700 0.008 0.000 2.618 20 S HA 0.490 4.905 4.470 -0.092 0.000 0.277 20 S C -1.549 173.047 174.600 -0.008 0.000 1.138 20 S CA -0.895 57.309 58.200 0.005 0.000 0.844 20 S CB 2.003 65.210 63.200 0.012 0.000 1.127 20 S HN 0.386 nan 8.310 nan 0.000 0.474 21 D N 1.660 122.060 120.400 0.001 0.000 2.455 21 D HA 0.461 5.046 4.640 -0.092 0.000 0.241 21 D C 0.559 176.871 176.300 0.020 0.000 1.138 21 D CA 0.456 54.458 54.000 0.003 0.000 0.877 21 D CB 0.740 41.560 40.800 0.035 0.000 1.187 21 D HN 0.858 nan 8.370 nan 0.000 0.451 22 A N 2.738 125.571 122.820 0.022 0.000 2.386 22 A HA 0.167 4.432 4.320 -0.092 0.000 0.248 22 A C 0.545 178.199 177.584 0.117 0.000 1.082 22 A CA -0.315 51.741 52.037 0.031 0.000 0.789 22 A CB 0.317 19.305 19.000 -0.020 0.000 1.025 22 A HN 0.539 nan 8.150 nan 0.000 0.490 23 E N 0.161 120.364 120.200 0.005 0.000 2.349 23 E HA 0.297 4.592 4.350 -0.092 0.000 0.265 23 E C -0.743 175.790 176.600 -0.111 0.000 1.064 23 E CA -0.495 55.882 56.400 -0.039 0.000 0.886 23 E CB 0.727 30.395 29.700 -0.055 0.000 1.036 23 E HN 0.505 nan 8.360 nan 0.000 0.413 24 I N 1.844 122.297 120.570 -0.196 0.000 2.668 24 I HA 0.030 4.145 4.170 -0.092 0.000 0.285 24 I C 1.364 177.418 176.117 -0.105 0.000 1.168 24 I CA 1.428 62.587 61.300 -0.235 0.000 1.424 24 I CB 0.199 38.070 38.000 -0.215 0.000 1.377 24 I HN 0.803 nan 8.210 nan 0.000 0.560 25 G N 4.967 113.728 108.800 -0.066 0.000 2.162 25 G HA2 -0.361 3.544 3.960 -0.092 0.000 0.260 25 G HA3 -0.361 3.544 3.960 -0.092 0.000 0.260 25 G C 1.058 175.797 174.900 -0.268 0.000 0.976 25 G CA 0.549 45.571 45.100 -0.131 0.000 0.655 25 G HN 0.620 nan 8.290 nan 0.000 0.533 26 M N 0.139 119.584 119.600 -0.259 0.000 2.296 26 M HA 0.207 4.632 4.480 -0.092 0.000 0.265 26 M C 1.367 177.311 176.300 -0.594 0.000 1.064 26 M CA 1.921 57.017 55.300 -0.340 0.000 1.109 26 M CB 0.218 32.681 32.600 -0.227 0.000 1.396 26 M HN 0.398 nan 8.290 nan 0.000 0.430 27 S N 0.433 115.738 115.700 -0.657 0.000 2.359 27 S HA 0.326 4.741 4.470 -0.092 0.000 0.148 27 S C -1.961 172.009 174.600 -1.051 0.000 1.610 27 S CA -1.236 56.337 58.200 -1.046 0.000 1.274 27 S CB 0.575 63.411 63.200 -0.608 0.000 1.380 27 S HN 0.213 nan 8.310 nan 0.000 0.380 28 P HA -0.005 nan 4.420 nan 0.000 0.228 28 P C 0.684 177.779 177.300 -0.342 0.000 1.151 28 P CA 0.584 63.342 63.100 -0.571 0.000 0.770 28 P CB -0.321 31.132 31.700 -0.411 0.000 0.786 29 W N -0.939 120.340 121.300 -0.034 0.000 3.290 29 W HA 0.404 5.014 4.660 -0.083 0.000 0.287 29 W C 0.664 177.204 176.519 0.036 0.000 1.288 29 W CA -0.642 56.700 57.345 -0.006 0.000 1.725 29 W CB -1.423 28.027 29.460 -0.016 0.000 1.103 29 W HN -0.154 nan 8.180 nan 0.000 0.670 30 Q N 2.208 121.993 119.800 -0.026 0.000 2.274 30 Q HA 0.279 4.564 4.340 -0.092 0.000 0.280 30 Q C -0.724 175.401 176.000 0.207 0.000 1.047 30 Q CA 0.324 56.169 55.803 0.070 0.000 0.907 30 Q CB 0.810 29.472 28.738 -0.125 0.000 1.171 30 Q HN 0.115 nan 8.270 nan 0.000 0.381 31 V N 5.516 125.593 119.914 0.272 0.000 2.769 31 V HA 0.467 4.532 4.120 -0.092 0.000 0.312 31 V C -0.431 175.894 176.094 0.384 0.000 1.061 31 V CA -0.894 61.582 62.300 0.294 0.000 0.931 31 V CB 1.975 33.937 31.823 0.231 0.000 1.010 31 V HN 0.922 nan 8.190 nan 0.000 0.433 32 M N 4.519 124.305 119.600 0.311 0.000 2.167 32 M HA 0.568 4.992 4.480 -0.092 0.000 0.333 32 M C -1.533 174.887 176.300 0.199 0.000 1.030 32 M CA -0.866 54.592 55.300 0.263 0.000 0.963 32 M CB 1.352 33.924 32.600 -0.046 0.000 1.589 32 M HN 0.603 nan 8.290 nan 0.000 0.431 33 L N 6.305 127.654 121.223 0.210 0.000 2.281 33 L HA 0.459 4.744 4.340 -0.092 0.000 0.285 33 L C -1.878 175.120 176.870 0.214 0.000 1.074 33 L CA 0.444 55.388 54.840 0.173 0.000 0.817 33 L CB 0.486 42.620 42.059 0.125 0.000 1.168 33 L HN 0.682 nan 8.230 nan 0.000 0.434 34 F N 5.247 125.205 119.950 0.013 0.000 2.507 34 F HA 0.555 5.039 4.527 -0.072 0.000 0.325 34 F C 0.370 176.165 175.800 -0.008 0.000 1.116 34 F CA -0.702 57.292 58.000 -0.009 0.000 0.930 34 F CB 1.127 40.109 39.000 -0.029 0.000 1.146 34 F HN 0.563 nan 8.300 nan 0.000 0.447 35 R N 1.745 121.927 120.500 -0.530 0.000 2.527 35 R HA 0.410 4.695 4.340 -0.092 0.000 0.236 35 R C -0.267 175.751 176.300 -0.470 0.000 1.257 35 R CA -0.572 55.299 56.100 -0.382 0.000 1.088 35 R CB 0.759 30.867 30.300 -0.321 0.000 1.396 35 R HN 0.675 nan 8.270 nan 0.000 0.571 36 S N 2.430 118.065 115.700 -0.108 0.000 2.571 36 S HA 0.070 4.485 4.470 -0.092 0.000 0.297 36 S C -1.899 172.643 174.600 -0.097 0.000 1.234 36 S CA -0.867 57.279 58.200 -0.090 0.000 1.120 36 S CB 0.209 63.376 63.200 -0.055 0.000 0.923 36 S HN 0.346 nan 8.310 nan 0.000 0.504 37 P HA 0.166 nan 4.420 nan 0.000 0.277 37 P C -0.797 176.384 177.300 -0.199 0.000 1.240 37 P CA -0.634 62.400 63.100 -0.110 0.000 0.798 37 P CB 0.557 32.207 31.700 -0.083 0.000 0.979 38 Q N 1.493 121.185 119.800 -0.181 0.000 2.244 38 Q HA 0.100 4.385 4.340 -0.092 0.000 0.276 38 Q C 0.266 176.007 176.000 -0.432 0.000 1.122 38 Q CA 0.718 56.314 55.803 -0.345 0.000 0.920 38 Q CB 0.135 28.910 28.738 0.061 0.000 1.186 38 Q HN 0.500 nan 8.270 nan 0.000 0.393 39 E N 1.425 121.089 120.200 -0.893 0.000 2.416 39 E HA 0.331 4.626 4.350 -0.092 0.000 0.280 39 E C -1.533 174.801 176.600 -0.442 0.000 1.055 39 E CA -1.065 55.066 56.400 -0.448 0.000 0.825 39 E CB 0.625 30.194 29.700 -0.218 0.000 1.312 39 E HN 0.268 nan 8.360 nan 0.000 0.452 40 L N 2.020 123.219 121.223 -0.040 0.000 2.360 40 L HA 0.159 4.444 4.340 -0.092 0.000 0.276 40 L C -0.418 176.470 176.870 0.031 0.000 1.121 40 L CA -0.138 54.757 54.840 0.092 0.000 0.845 40 L CB 0.733 42.876 42.059 0.139 0.000 1.143 40 L HN 0.777 nan 8.230 nan 0.000 0.452 41 L N 4.586 125.837 121.223 0.046 0.000 2.269 41 L HA 0.312 4.597 4.340 -0.092 0.000 0.200 41 L C 0.491 177.411 176.870 0.084 0.000 1.069 41 L CA 0.733 55.594 54.840 0.036 0.000 0.804 41 L CB -0.155 41.909 42.059 0.009 0.000 0.987 41 L HN 0.783 nan 8.230 nan 0.000 0.468 42 c N -3.084 115.589 118.600 0.121 0.000 3.249 42 c HA 0.658 5.173 4.570 -0.092 0.000 0.350 42 c C 0.324 174.532 174.090 0.196 0.000 1.431 42 c CA -0.820 55.592 56.329 0.138 0.000 1.209 42 c CB 0.974 43.526 42.510 0.071 0.000 1.546 42 c HN 0.431 nan 8.230 nan 0.000 0.450 43 G N -0.031 108.885 108.800 0.194 0.000 2.511 43 G HA2 0.899 4.803 3.960 -0.092 0.000 0.316 43 G HA3 0.899 4.803 3.960 -0.092 0.000 0.316 43 G C -0.677 174.341 174.900 0.195 0.000 1.210 43 G CA 0.445 45.684 45.100 0.232 0.000 0.969 43 G HN 1.689 nan 8.290 nan 0.000 0.492 44 A N -0.841 122.108 122.820 0.215 0.000 2.467 44 A HA 0.861 5.126 4.320 -0.092 0.000 0.301 44 A C -0.493 177.228 177.584 0.227 0.000 1.126 44 A CA 0.176 52.334 52.037 0.202 0.000 0.632 44 A CB 0.964 20.079 19.000 0.190 0.000 1.331 44 A HN 2.186 nan 8.150 nan 0.000 0.482 45 S N -0.406 115.433 115.700 0.230 0.000 2.541 45 S HA 0.680 5.094 4.470 -0.092 0.000 0.271 45 S C -1.149 173.598 174.600 0.246 0.000 1.133 45 S CA -0.618 57.737 58.200 0.260 0.000 0.876 45 S CB 1.421 64.770 63.200 0.248 0.000 1.105 45 S HN 1.188 nan 8.310 nan 0.000 0.470 46 L N 3.688 125.071 121.223 0.267 0.000 2.278 46 L HA 0.443 4.728 4.340 -0.092 0.000 0.287 46 L C 0.631 177.617 176.870 0.193 0.000 1.072 46 L CA -0.526 54.453 54.840 0.233 0.000 0.819 46 L CB 0.759 42.946 42.059 0.214 0.000 1.176 46 L HN 0.963 nan 8.230 nan 0.000 0.435 47 I N 0.876 121.564 120.570 0.197 0.000 4.057 47 I HA 0.227 4.342 4.170 -0.092 0.000 0.334 47 I C 0.516 176.728 176.117 0.158 0.000 1.308 47 I CA -0.075 61.310 61.300 0.142 0.000 1.125 47 I CB 0.534 38.612 38.000 0.130 0.000 1.034 47 I HN 0.545 nan 8.210 nan 0.000 0.401 48 S N 0.449 116.298 115.700 0.249 0.000 2.683 48 S HA 0.166 4.581 4.470 -0.092 0.000 0.269 48 S C -0.198 174.643 174.600 0.401 0.000 1.165 48 S CA -0.021 58.371 58.200 0.319 0.000 0.840 48 S CB 0.846 64.241 63.200 0.325 0.000 1.169 48 S HN 0.251 nan 8.310 nan 0.000 0.490 49 D N 0.032 120.657 120.400 0.376 0.000 2.350 49 D HA 0.017 4.602 4.640 -0.092 0.000 0.216 49 D C 1.104 177.465 176.300 0.101 0.000 0.968 49 D CA 0.684 54.802 54.000 0.196 0.000 0.894 49 D CB -0.180 40.521 40.800 -0.165 0.000 0.909 49 D HN 0.547 nan 8.370 nan 0.000 0.520 50 R N -1.849 118.707 120.500 0.094 0.000 2.549 50 R HA 0.225 4.510 4.340 -0.092 0.000 0.361 50 R C -0.831 175.282 176.300 -0.312 0.000 0.969 50 R CA -0.409 55.618 56.100 -0.121 0.000 1.158 50 R CB 0.528 30.691 30.300 -0.229 0.000 1.456 50 R HN 0.075 nan 8.270 nan 0.000 0.540 51 W N 0.594 121.958 121.300 0.107 0.000 2.683 51 W HA 0.472 5.077 4.660 -0.092 0.000 0.329 51 W C -0.662 175.929 176.519 0.121 0.000 1.037 51 W CA -0.703 56.705 57.345 0.104 0.000 1.232 51 W CB 1.827 31.329 29.460 0.070 0.000 1.390 51 W HN -0.348 nan 8.180 nan 0.000 0.465 52 V N 4.992 125.118 119.914 0.353 0.000 2.540 52 V HA 0.446 4.510 4.120 -0.092 0.000 0.302 52 V C -0.762 175.509 176.094 0.296 0.000 1.035 52 V CA -1.026 61.439 62.300 0.275 0.000 0.873 52 V CB 1.495 33.440 31.823 0.204 0.000 0.992 52 V HN 0.378 nan 8.190 nan 0.000 0.428 53 L N 4.518 125.896 121.223 0.259 0.000 2.325 53 L HA 0.905 5.190 4.340 -0.092 0.000 0.278 53 L C -0.043 176.956 176.870 0.215 0.000 1.023 53 L CA 0.907 55.897 54.840 0.250 0.000 0.811 53 L CB 1.964 44.160 42.059 0.228 0.000 1.249 53 L HN 0.845 nan 8.230 nan 0.000 0.431 54 T N 2.671 117.343 114.554 0.197 0.000 2.671 54 T HA 0.779 5.074 4.350 -0.092 0.000 0.300 54 T C -1.407 173.341 174.700 0.080 0.000 1.238 54 T CA -0.065 62.114 62.100 0.131 0.000 1.020 54 T CB 1.094 70.021 68.868 0.099 0.000 1.503 54 T HN 0.892 nan 8.240 nan 0.000 0.497 55 A N 0.728 123.529 122.820 -0.032 0.000 2.331 55 A HA 0.706 4.970 4.320 -0.092 0.000 0.283 55 A C 1.534 178.974 177.584 -0.240 0.000 1.142 55 A CA 0.297 52.263 52.037 -0.119 0.000 0.812 55 A CB 0.206 19.075 19.000 -0.220 0.000 1.074 55 A HN 1.231 nan 8.150 nan 0.000 0.497 56 A N 1.365 124.009 122.820 -0.294 0.000 1.978 56 A HA -0.190 4.074 4.320 -0.092 0.000 0.220 56 A C 1.807 179.168 177.584 -0.373 0.000 1.170 56 A CA 1.866 53.630 52.037 -0.454 0.000 0.636 56 A CB -1.072 17.317 19.000 -1.019 0.000 0.810 56 A HN 1.114 nan 8.150 nan 0.000 0.448 57 H N -1.831 117.091 119.070 -0.245 0.000 2.518 57 H HA -0.098 4.403 4.556 -0.092 0.000 0.289 57 H C 1.787 177.129 175.328 0.023 0.000 1.051 57 H CA 1.393 57.452 56.048 0.019 0.000 1.280 57 H CB -0.687 29.156 29.762 0.134 0.000 1.380 57 H HN 0.432 nan 8.280 nan 0.000 0.566 58 c N 1.177 119.546 118.600 -0.385 0.000 2.446 58 c HA 0.191 4.706 4.570 -0.092 0.000 0.279 58 c C 1.500 175.552 174.090 -0.063 0.000 1.366 58 c CA -0.153 56.052 56.329 -0.207 0.000 1.763 58 c CB -0.686 41.689 42.510 -0.226 0.000 1.929 58 c HN 0.338 nan 8.230 nan 0.000 0.509 59 L N 0.474 121.661 121.223 -0.060 0.000 2.358 59 L HA 0.419 4.704 4.340 -0.092 0.000 0.268 59 L C 0.569 177.428 176.870 -0.018 0.000 1.032 59 L CA -0.126 54.698 54.840 -0.027 0.000 0.805 59 L CB 1.083 43.133 42.059 -0.015 0.000 1.253 59 L HN 0.113 nan 8.230 nan 0.000 0.452 60 T N -3.257 111.274 114.554 -0.037 0.000 2.943 60 T HA 0.274 4.569 4.350 -0.092 0.000 0.284 60 T C 0.729 175.405 174.700 -0.041 0.000 1.015 60 T CA -0.767 61.308 62.100 -0.043 0.000 1.042 60 T CB 1.789 70.632 68.868 -0.042 0.000 1.055 60 T HN 0.534 nan 8.240 nan 0.000 0.500 61 E N 1.271 121.440 120.200 -0.052 0.000 2.086 61 E HA -0.230 4.065 4.350 -0.092 0.000 0.205 61 E C 1.815 178.396 176.600 -0.032 0.000 1.027 61 E CA 2.073 58.444 56.400 -0.047 0.000 0.830 61 E CB -0.586 29.074 29.700 -0.066 0.000 0.751 61 E HN 0.758 nan 8.360 nan 0.000 0.456 62 N N 0.305 118.985 118.700 -0.033 0.000 2.519 62 N HA -0.107 4.578 4.740 -0.092 0.000 0.186 62 N C 0.470 175.967 175.510 -0.022 0.000 1.062 62 N CA 1.034 54.069 53.050 -0.025 0.000 0.910 62 N CB 0.109 38.580 38.487 -0.027 0.000 0.958 62 N HN 0.179 nan 8.380 nan 0.000 0.445 63 D N -0.326 120.059 120.400 -0.026 0.000 2.333 63 D HA 0.081 4.666 4.640 -0.092 0.000 0.208 63 D C 0.214 176.498 176.300 -0.027 0.000 0.984 63 D CA 0.470 54.452 54.000 -0.032 0.000 0.873 63 D CB 0.329 41.106 40.800 -0.038 0.000 0.935 63 D HN 0.227 nan 8.370 nan 0.000 0.521 64 L N 0.020 121.237 121.223 -0.010 0.000 2.334 64 L HA 0.543 4.828 4.340 -0.092 0.000 0.270 64 L C -0.708 176.190 176.870 0.047 0.000 1.018 64 L CA -0.988 53.861 54.840 0.015 0.000 0.811 64 L CB 1.549 43.619 42.059 0.018 0.000 1.271 64 L HN -0.240 nan 8.230 nan 0.000 0.443 65 L N 1.099 122.380 121.223 0.098 0.000 2.455 65 L HA 0.550 4.835 4.340 -0.092 0.000 0.264 65 L C -0.919 176.039 176.870 0.146 0.000 0.968 65 L CA -0.246 54.670 54.840 0.126 0.000 0.827 65 L CB 2.357 44.532 42.059 0.193 0.000 1.317 65 L HN 0.200 nan 8.230 nan 0.000 0.407 66 V N 4.618 124.594 119.914 0.103 0.000 2.370 66 V HA 0.552 4.617 4.120 -0.092 0.000 0.283 66 V C -0.212 175.927 176.094 0.076 0.000 1.023 66 V CA -0.575 61.788 62.300 0.105 0.000 0.857 66 V CB 1.601 33.482 31.823 0.097 0.000 0.985 66 V HN 0.624 nan 8.190 nan 0.000 0.443 67 R N 6.141 126.675 120.500 0.056 0.000 2.246 67 R HA 0.641 4.926 4.340 -0.092 0.000 0.332 67 R C -1.049 175.280 176.300 0.049 0.000 0.974 67 R CA -0.372 55.724 56.100 -0.007 0.000 0.837 67 R CB 1.486 31.692 30.300 -0.157 0.000 1.145 67 R HN 0.579 nan 8.270 nan 0.000 0.467 68 I N 0.754 121.365 120.570 0.069 0.000 2.493 68 I HA 0.416 4.531 4.170 -0.092 0.000 0.298 68 I C 1.071 177.247 176.117 0.097 0.000 0.998 68 I CA -0.359 61.010 61.300 0.115 0.000 1.137 68 I CB 2.061 40.141 38.000 0.133 0.000 1.310 68 I HN 0.879 nan 8.210 nan 0.000 0.445 69 G N 3.507 112.384 108.800 0.128 0.000 2.157 69 G HA2 -0.211 3.694 3.960 -0.092 0.000 0.239 69 G HA3 -0.211 3.694 3.960 -0.092 0.000 0.239 69 G C 0.188 175.145 174.900 0.094 0.000 0.982 69 G CA -0.451 44.723 45.100 0.123 0.000 0.650 69 G HN 0.571 nan 8.290 nan 0.000 0.527 70 K N -0.917 119.569 120.400 0.143 0.000 2.219 70 K HA 0.531 4.796 4.320 -0.092 0.000 0.258 70 K C 0.786 177.630 176.600 0.406 0.000 1.008 70 K CA 0.135 56.516 56.287 0.157 0.000 0.928 70 K CB 0.958 33.435 32.500 -0.039 0.000 0.983 70 K HN 0.377 nan 8.250 nan 0.000 0.484 71 H N -0.392 118.805 119.070 0.211 0.000 1.955 71 H HA 0.086 4.573 4.556 -0.114 0.000 0.196 71 H C 0.124 175.659 175.328 0.345 0.000 0.891 71 H CA 0.271 56.469 56.048 0.250 0.000 1.001 71 H CB 0.221 30.015 29.762 0.053 0.000 1.195 71 H HN 0.488 nan 8.280 nan 0.000 0.384 72 S N 0.717 116.464 115.700 0.078 0.000 2.576 72 S HA 0.109 4.523 4.470 -0.092 0.000 0.276 72 S C 1.436 175.928 174.600 -0.181 0.000 1.339 72 S CA -0.205 57.971 58.200 -0.040 0.000 1.039 72 S CB 1.071 64.242 63.200 -0.048 0.000 0.902 72 S HN 0.545 nan 8.310 nan 0.000 0.516 73 R N 1.468 121.849 120.500 -0.199 0.000 2.055 73 R HA -0.053 4.232 4.340 -0.092 0.000 0.228 73 R C 2.090 178.172 176.300 -0.364 0.000 1.143 73 R CA 2.054 57.869 56.100 -0.474 0.000 0.945 73 R CB -0.914 29.308 30.300 -0.130 0.000 0.841 73 R HN 0.874 nan 8.270 nan 0.000 0.429 74 T N -1.850 112.600 114.554 -0.173 0.000 3.065 74 T HA 0.206 4.500 4.350 -0.092 0.000 0.252 74 T C 0.526 175.166 174.700 -0.098 0.000 1.099 74 T CA -0.232 61.803 62.100 -0.108 0.000 1.063 74 T CB 0.080 68.927 68.868 -0.035 0.000 0.948 74 T HN 0.047 nan 8.240 nan 0.000 0.506 75 R N 0.933 121.367 120.500 -0.110 0.000 2.357 75 R HA 0.510 4.795 4.340 -0.092 0.000 0.296 75 R C -0.213 176.028 176.300 -0.098 0.000 1.052 75 R CA -0.778 55.278 56.100 -0.075 0.000 0.988 75 R CB 0.358 30.620 30.300 -0.062 0.000 1.025 75 R HN 0.319 nan 8.270 nan 0.000 0.469 76 Y N 2.019 122.235 120.300 -0.140 0.000 2.433 76 Y HA 0.337 4.857 4.550 -0.050 0.000 0.411 76 Y C -0.093 175.736 175.900 -0.118 0.000 1.383 76 Y CA -0.341 57.667 58.100 -0.153 0.000 1.896 76 Y CB 0.674 39.058 38.460 -0.126 0.000 1.750 76 Y HN 0.430 nan 8.280 nan 0.000 0.627 77 R N 0.864 120.980 120.500 -0.641 0.000 2.633 77 R HA 0.186 4.471 4.340 -0.092 0.000 0.256 77 R C -0.879 175.286 176.300 -0.225 0.000 1.131 77 R CA 0.100 55.971 56.100 -0.382 0.000 0.994 77 R CB 0.504 30.740 30.300 -0.107 0.000 1.261 77 R HN 0.979 nan 8.270 nan 0.000 0.446 78 N N 1.838 120.451 118.700 -0.145 0.000 2.909 78 N HA -0.247 4.438 4.740 -0.092 0.000 0.242 78 N C 0.338 175.788 175.510 -0.100 0.000 0.975 78 N CA 1.280 54.282 53.050 -0.080 0.000 0.921 78 N CB -0.676 37.779 38.487 -0.054 0.000 1.112 78 N HN 0.486 nan 8.380 nan 0.000 0.581 79 I N -0.015 120.445 120.570 -0.183 0.000 3.669 79 I HA 0.019 4.134 4.170 -0.092 0.000 0.255 79 I C 1.027 177.071 176.117 -0.121 0.000 1.144 79 I CA -0.151 61.021 61.300 -0.212 0.000 1.447 79 I CB 0.089 37.837 38.000 -0.421 0.000 1.622 79 I HN 0.150 nan 8.210 nan 0.000 0.435 80 E N 3.229 123.319 120.200 -0.183 0.000 2.374 80 E HA 0.323 4.618 4.350 -0.092 0.000 0.260 80 E C -0.799 175.777 176.600 -0.039 0.000 1.101 80 E CA -0.441 55.897 56.400 -0.103 0.000 0.907 80 E CB 1.006 30.606 29.700 -0.167 0.000 1.014 80 E HN 0.121 nan 8.360 nan 0.000 0.427 81 K N 1.875 122.287 120.400 0.020 0.000 2.397 81 K HA 0.428 4.693 4.320 -0.092 0.000 0.253 81 K C -0.914 175.718 176.600 0.052 0.000 0.932 81 K CA -0.563 55.755 56.287 0.051 0.000 0.795 81 K CB 1.745 34.286 32.500 0.069 0.000 1.159 81 K HN 0.480 nan 8.250 nan 0.000 0.424 82 I N 2.109 122.715 120.570 0.060 0.000 2.330 82 I HA 0.245 4.360 4.170 -0.092 0.000 0.289 82 I C -0.257 175.884 176.117 0.041 0.000 1.001 82 I CA -0.460 60.867 61.300 0.045 0.000 1.193 82 I CB 1.737 39.762 38.000 0.042 0.000 1.345 82 I HN 0.458 nan 8.210 nan 0.000 0.461 83 S N 6.688 122.413 115.700 0.042 0.000 2.621 83 S HA 0.675 5.090 4.470 -0.092 0.000 0.302 83 S C -0.268 174.348 174.600 0.027 0.000 1.093 83 S CA -0.833 57.385 58.200 0.030 0.000 1.017 83 S CB 1.957 65.175 63.200 0.031 0.000 1.077 83 S HN 0.459 nan 8.310 nan 0.000 0.517 84 M N 1.898 121.503 119.600 0.009 0.000 2.478 84 M HA 0.466 4.891 4.480 -0.092 0.000 0.327 84 M C -1.029 175.263 176.300 -0.014 0.000 1.187 84 M CA -0.569 54.732 55.300 0.002 0.000 1.022 84 M CB 0.808 33.404 32.600 -0.006 0.000 1.629 84 M HN 0.344 nan 8.290 nan 0.000 0.461 85 L N 1.491 122.703 121.223 -0.017 0.000 2.290 85 L HA 0.216 4.501 4.340 -0.092 0.000 0.284 85 L C 1.174 178.008 176.870 -0.061 0.000 1.078 85 L CA -0.013 54.805 54.840 -0.038 0.000 0.815 85 L CB 0.909 42.952 42.059 -0.027 0.000 1.162 85 L HN 0.865 nan 8.230 nan 0.000 0.435 86 E N 2.573 122.722 120.200 -0.086 0.000 2.075 86 E HA -0.022 4.273 4.350 -0.092 0.000 0.190 86 E C 0.111 176.641 176.600 -0.117 0.000 0.969 86 E CA 0.711 57.057 56.400 -0.090 0.000 0.815 86 E CB 0.637 30.278 29.700 -0.099 0.000 0.776 86 E HN 0.444 nan 8.360 nan 0.000 0.457 87 K N -0.157 120.153 120.400 -0.149 0.000 2.551 87 K HA 0.437 4.701 4.320 -0.092 0.000 0.269 87 K C -1.814 174.590 176.600 -0.326 0.000 0.949 87 K CA -0.418 55.694 56.287 -0.292 0.000 0.849 87 K CB 1.567 33.825 32.500 -0.404 0.000 1.411 87 K HN -0.001 nan 8.250 nan 0.000 0.432 88 I N 3.660 123.967 120.570 -0.438 0.000 2.441 88 I HA 0.416 4.530 4.170 -0.092 0.000 0.295 88 I C -1.120 174.748 176.117 -0.415 0.000 0.994 88 I CA -0.880 60.281 61.300 -0.233 0.000 1.144 88 I CB 1.273 39.214 38.000 -0.099 0.000 1.314 88 I HN 0.550 nan 8.210 nan 0.000 0.445 89 Y N 6.270 126.707 120.300 0.229 0.000 2.329 89 Y HA 0.559 5.054 4.550 -0.093 0.000 0.328 89 Y C -0.327 175.843 175.900 0.449 0.000 0.992 89 Y CA -0.581 57.715 58.100 0.325 0.000 1.151 89 Y CB 1.481 40.164 38.460 0.372 0.000 1.150 89 Y HN 0.299 nan 8.280 nan 0.000 0.450 90 I N 3.012 123.854 120.570 0.453 0.000 2.441 90 I HA 0.206 4.321 4.170 -0.092 0.000 0.295 90 I C 0.167 176.377 176.117 0.155 0.000 0.994 90 I CA -1.014 60.448 61.300 0.269 0.000 1.144 90 I CB 1.066 39.166 38.000 0.167 0.000 1.314 90 I HN 0.618 nan 8.210 nan 0.000 0.445 91 H N 8.312 127.115 119.070 -0.444 0.000 3.167 91 H HA -0.004 4.497 4.556 -0.092 0.000 0.306 91 H C -1.576 173.616 175.328 -0.226 0.000 0.965 91 H CA -0.714 54.796 56.048 -0.897 0.000 1.408 91 H CB 1.120 30.294 29.762 -0.980 0.000 1.406 91 H HN 0.370 nan 8.280 nan 0.000 0.576 92 P HA -0.119 nan 4.420 nan 0.000 0.223 92 P C 0.506 177.890 177.300 0.139 0.000 1.144 92 P CA 1.225 64.348 63.100 0.038 0.000 0.783 92 P CB 0.250 31.963 31.700 0.022 0.000 0.771 93 R N -1.868 118.833 120.500 0.335 0.000 2.509 93 R HA 0.124 4.408 4.340 -0.092 0.000 0.300 93 R C 0.277 176.650 176.300 0.122 0.000 0.985 93 R CA -0.685 55.541 56.100 0.211 0.000 1.092 93 R CB -0.215 30.191 30.300 0.175 0.000 1.237 93 R HN 0.131 nan 8.270 nan 0.000 0.546 94 Y N 2.225 122.551 120.300 0.043 0.000 2.721 94 Y HA -0.032 4.464 4.550 -0.091 0.000 0.329 94 Y C -0.236 175.664 175.900 -0.001 0.000 1.211 94 Y CA -0.701 57.391 58.100 -0.012 0.000 1.512 94 Y CB 0.115 38.614 38.460 0.065 0.000 1.249 94 Y HN -0.094 nan 8.280 nan 0.000 0.549 95 N N 8.307 126.819 118.700 -0.313 0.000 2.699 95 N HA 0.111 4.796 4.740 -0.092 0.000 0.232 95 N C -0.566 174.559 175.510 -0.641 0.000 1.027 95 N CA -0.822 51.921 53.050 -0.510 0.000 0.920 95 N CB -0.047 38.259 38.487 -0.302 0.000 1.148 95 N HN 0.713 nan 8.380 nan 0.000 0.509 96 W N 3.753 124.560 121.300 -0.822 0.000 3.043 96 W HA 0.254 4.859 4.660 -0.091 0.000 0.435 96 W C 0.749 177.088 176.519 -0.300 0.000 0.851 96 W CA -0.587 56.418 57.345 -0.567 0.000 2.031 96 W CB -0.642 28.511 29.460 -0.512 0.000 0.919 96 W HN 0.586 nan 8.180 nan 0.000 0.796 97 E N 2.987 122.981 120.200 -0.344 0.000 2.335 97 E HA -0.357 3.938 4.350 -0.092 0.000 0.236 97 E C 0.804 177.256 176.600 -0.248 0.000 1.103 97 E CA 2.839 59.089 56.400 -0.251 0.000 1.010 97 E CB -0.157 29.413 29.700 -0.216 0.000 0.859 97 E HN 0.479 nan 8.360 nan 0.000 0.473 98 N N -1.539 117.008 118.700 -0.255 0.000 2.453 98 N HA 0.030 4.715 4.740 -0.092 0.000 0.267 98 N C -0.099 175.250 175.510 -0.267 0.000 1.482 98 N CA 0.080 52.949 53.050 -0.301 0.000 0.841 98 N CB -0.442 37.882 38.487 -0.272 0.000 1.408 98 N HN 0.258 nan 8.380 nan 0.000 0.490 99 L N -0.133 120.997 121.223 -0.155 0.000 3.717 99 L HA -0.238 4.047 4.340 -0.092 0.000 0.414 99 L C -0.640 176.321 176.870 0.152 0.000 1.228 99 L CA 0.814 55.697 54.840 0.071 0.000 0.918 99 L CB -1.260 40.821 42.059 0.036 0.000 1.865 99 L HN 0.336 nan 8.230 nan 0.000 0.922 100 D N 0.992 121.421 120.400 0.049 0.000 2.304 100 D HA 0.321 4.906 4.640 -0.092 0.000 0.250 100 D C 0.814 177.173 176.300 0.099 0.000 1.107 100 D CA 0.129 54.164 54.000 0.057 0.000 0.885 100 D CB 0.532 41.313 40.800 -0.030 0.000 1.192 100 D HN 0.196 nan 8.370 nan 0.000 0.436 101 R N 1.777 122.296 120.500 0.030 0.000 3.332 101 R HA -0.201 4.084 4.340 -0.092 0.000 0.263 101 R C -0.797 175.510 176.300 0.012 0.000 1.053 101 R CA 0.397 56.422 56.100 -0.125 0.000 0.705 101 R CB -1.605 28.419 30.300 -0.460 0.000 1.166 101 R HN 0.421 nan 8.270 nan 0.000 0.427 102 D N 1.400 121.870 120.400 0.115 0.000 2.545 102 D HA 0.314 4.899 4.640 -0.092 0.000 0.227 102 D C -0.215 176.066 176.300 -0.031 0.000 1.150 102 D CA 0.171 54.198 54.000 0.046 0.000 1.046 102 D CB 0.115 41.062 40.800 0.245 0.000 1.098 102 D HN 0.392 nan 8.370 nan 0.000 0.502 103 I N 0.958 121.449 120.570 -0.132 0.000 2.752 103 I HA 0.678 4.793 4.170 -0.092 0.000 0.295 103 I C -1.789 174.335 176.117 0.011 0.000 1.219 103 I CA -0.614 60.688 61.300 0.003 0.000 1.030 103 I CB 1.767 39.833 38.000 0.109 0.000 1.259 103 I HN 0.250 nan 8.210 nan 0.000 0.423 104 A N 7.079 130.037 122.820 0.229 0.000 2.574 104 A HA 0.788 5.053 4.320 -0.092 0.000 0.297 104 A C -2.099 175.773 177.584 0.480 0.000 1.062 104 A CA -0.510 51.763 52.037 0.394 0.000 0.686 104 A CB 1.628 20.734 19.000 0.177 0.000 1.285 104 A HN 0.621 nan 8.150 nan 0.000 0.403 105 L N 1.443 123.024 121.223 0.596 0.000 2.334 105 L HA 0.697 4.982 4.340 -0.092 0.000 0.276 105 L C -0.456 176.759 176.870 0.574 0.000 1.014 105 L CA -0.340 54.823 54.840 0.539 0.000 0.815 105 L CB 1.962 44.282 42.059 0.434 0.000 1.268 105 L HN 0.751 nan 8.230 nan 0.000 0.428 106 M N 3.545 123.428 119.600 0.472 0.000 2.142 106 M HA 0.364 4.788 4.480 -0.092 0.000 0.299 106 M C -0.772 175.584 176.300 0.094 0.000 0.960 106 M CA -0.465 54.993 55.300 0.263 0.000 0.920 106 M CB 2.215 34.909 32.600 0.157 0.000 1.541 106 M HN 0.372 nan 8.290 nan 0.000 0.429 107 K N 4.109 124.421 120.400 -0.147 0.000 2.258 107 K HA 0.555 4.820 4.320 -0.092 0.000 0.284 107 K C -1.021 175.386 176.600 -0.323 0.000 1.051 107 K CA -0.401 55.487 56.287 -0.665 0.000 0.923 107 K CB 0.885 32.883 32.500 -0.835 0.000 1.046 107 K HN 0.708 nan 8.250 nan 0.000 0.474 108 L N 4.570 125.613 121.223 -0.299 0.000 2.418 108 L HA 0.149 4.434 4.340 -0.092 0.000 0.265 108 L C 1.554 178.338 176.870 -0.143 0.000 1.143 108 L CA -0.301 54.450 54.840 -0.149 0.000 0.809 108 L CB 0.747 42.753 42.059 -0.088 0.000 1.124 108 L HN 0.729 nan 8.230 nan 0.000 0.456 109 K N 1.127 121.476 120.400 -0.086 0.000 2.063 109 K HA -0.118 4.147 4.320 -0.092 0.000 0.208 109 K C 0.076 176.637 176.600 -0.064 0.000 1.048 109 K CA 1.470 57.715 56.287 -0.069 0.000 0.928 109 K CB 0.063 32.536 32.500 -0.044 0.000 0.713 109 K HN 0.553 nan 8.250 nan 0.000 0.442 110 K N 0.311 120.677 120.400 -0.057 0.000 2.508 110 K HA 0.343 4.607 4.320 -0.092 0.000 0.260 110 K C -3.045 173.524 176.600 -0.051 0.000 0.949 110 K CA -2.108 54.149 56.287 -0.050 0.000 0.834 110 K CB 1.798 34.278 32.500 -0.034 0.000 1.365 110 K HN -0.273 nan 8.250 nan 0.000 0.437 111 P HA -0.085 nan 4.420 nan 0.000 0.265 111 P C -0.168 177.097 177.300 -0.058 0.000 1.193 111 P CA -0.335 62.727 63.100 -0.064 0.000 0.765 111 P CB 0.888 32.537 31.700 -0.086 0.000 0.823 112 V N 3.230 123.125 119.914 -0.032 0.000 2.607 112 V HA 0.452 4.517 4.120 -0.092 0.000 0.289 112 V C 0.203 176.249 176.094 -0.080 0.000 1.053 112 V CA -0.524 61.782 62.300 0.009 0.000 0.996 112 V CB 0.974 32.866 31.823 0.115 0.000 0.995 112 V HN 0.760 nan 8.190 nan 0.000 0.476 113 A N 6.670 129.470 122.820 -0.033 0.000 2.320 113 A HA 0.648 4.913 4.320 -0.092 0.000 0.287 113 A C -0.406 177.244 177.584 0.109 0.000 1.181 113 A CA -0.391 51.599 52.037 -0.078 0.000 0.831 113 A CB -0.023 18.963 19.000 -0.023 0.000 1.102 113 A HN 0.658 nan 8.150 nan 0.000 0.513 114 F N 1.636 121.605 119.950 0.033 0.000 2.444 114 F HA 0.508 4.978 4.527 -0.095 0.000 0.331 114 F C 1.350 177.182 175.800 0.053 0.000 1.167 114 F CA 0.005 58.032 58.000 0.046 0.000 1.262 114 F CB 0.839 39.860 39.000 0.034 0.000 1.196 114 F HN 0.795 nan 8.300 nan 0.000 0.583 115 S N -0.652 115.203 115.700 0.258 0.000 2.800 115 S HA 0.312 4.727 4.470 -0.092 0.000 0.293 115 S C 0.003 174.571 174.600 -0.053 0.000 1.209 115 S CA -0.699 57.560 58.200 0.098 0.000 0.884 115 S CB 1.082 64.355 63.200 0.121 0.000 1.244 115 S HN 0.310 nan 8.310 nan 0.000 0.540 116 D N -0.001 120.207 120.400 -0.320 0.000 2.264 116 D HA 0.108 4.693 4.640 -0.092 0.000 0.208 116 D C 0.718 176.597 176.300 -0.703 0.000 0.966 116 D CA 1.347 54.990 54.000 -0.595 0.000 0.864 116 D CB -0.265 39.971 40.800 -0.939 0.000 0.933 116 D HN 0.573 nan 8.370 nan 0.000 0.499 117 Y N -0.647 119.637 120.300 -0.026 0.000 2.444 117 Y HA 0.370 4.889 4.550 -0.052 0.000 0.249 117 Y C 0.673 176.550 175.900 -0.039 0.000 1.134 117 Y CA -0.257 57.809 58.100 -0.057 0.000 1.261 117 Y CB 0.751 39.186 38.460 -0.042 0.000 1.143 117 Y HN -0.195 nan 8.280 nan 0.000 0.523 118 I N 0.469 121.097 120.570 0.096 0.000 2.439 118 I HA 0.369 4.484 4.170 -0.092 0.000 0.285 118 I C -1.250 174.886 176.117 0.032 0.000 1.021 118 I CA -0.515 60.850 61.300 0.108 0.000 1.091 118 I CB 1.582 39.709 38.000 0.212 0.000 1.242 118 I HN 0.051 nan 8.210 nan 0.000 0.439 119 H N 7.040 125.990 119.070 -0.200 0.000 3.123 119 H HA 0.387 4.887 4.556 -0.094 0.000 0.346 119 H C -2.922 172.308 175.328 -0.165 0.000 1.138 119 H CA -0.932 54.869 56.048 -0.412 0.000 1.273 119 H CB 3.116 32.752 29.762 -0.209 0.000 1.926 119 H HN 0.224 nan 8.280 nan 0.000 0.524 120 P HA 0.130 nan 4.420 nan 0.000 0.277 120 P C -0.699 176.657 177.300 0.094 0.000 1.240 120 P CA -0.317 62.720 63.100 -0.105 0.000 0.798 120 P CB 1.984 33.545 31.700 -0.232 0.000 0.979 121 V N 2.682 122.555 119.914 -0.067 0.000 2.837 121 V HA 0.281 4.345 4.120 -0.092 0.000 0.310 121 V C -0.040 175.852 176.094 -0.336 0.000 1.059 121 V CA -0.457 61.501 62.300 -0.569 0.000 1.004 121 V CB 1.389 32.506 31.823 -1.178 0.000 1.045 121 V HN 0.713 nan 8.190 nan 0.000 0.465 122 C N 4.975 124.013 119.300 -0.436 0.000 2.459 122 C HA 0.511 4.916 4.460 -0.092 0.000 0.374 122 C C 0.158 175.074 174.990 -0.123 0.000 1.241 122 C CA -0.887 57.923 59.018 -0.347 0.000 2.352 122 C CB 0.152 27.428 27.740 -0.773 0.000 2.490 122 C HN 0.713 nan 8.230 nan 0.000 0.583 123 L N 4.320 125.575 121.223 0.053 0.000 2.307 123 L HA 0.409 4.694 4.340 -0.092 0.000 0.282 123 L C -1.818 175.264 176.870 0.353 0.000 1.051 123 L CA -1.330 53.621 54.840 0.185 0.000 0.804 123 L CB 1.460 43.602 42.059 0.139 0.000 1.197 123 L HN 0.469 nan 8.230 nan 0.000 0.431 124 P HA 0.084 nan 4.420 nan 0.000 0.275 124 P C -1.453 175.940 177.300 0.156 0.000 1.228 124 P CA -0.376 62.847 63.100 0.205 0.000 0.786 124 P CB 0.940 32.676 31.700 0.061 0.000 0.927 125 D N 1.667 122.032 120.400 -0.058 0.000 2.387 125 D HA 0.165 4.750 4.640 -0.092 0.000 0.255 125 D C 1.111 177.096 176.300 -0.526 0.000 1.081 125 D CA -0.836 53.113 54.000 -0.085 0.000 0.994 125 D CB 1.589 42.358 40.800 -0.052 0.000 1.127 125 D HN 0.307 nan 8.370 nan 0.000 0.513 126 R N 0.007 120.165 120.500 -0.570 0.000 2.113 126 R HA -0.234 4.050 4.340 -0.092 0.000 0.244 126 R C 1.535 177.496 176.300 -0.565 0.000 1.142 126 R CA 1.996 57.578 56.100 -0.863 0.000 0.953 126 R CB -0.009 30.154 30.300 -0.228 0.000 0.860 126 R HN 0.430 nan 8.270 nan 0.000 0.438 127 E N -0.193 119.804 120.200 -0.338 0.000 2.072 127 E HA -0.039 4.256 4.350 -0.092 0.000 0.191 127 E C 0.340 176.764 176.600 -0.293 0.000 0.985 127 E CA 1.147 57.395 56.400 -0.253 0.000 0.801 127 E CB -0.186 29.413 29.700 -0.169 0.000 0.750 127 E HN 0.184 nan 8.360 nan 0.000 0.452 128 T N 1.671 116.010 114.554 -0.357 0.000 2.792 128 T HA 0.118 4.412 4.350 -0.092 0.000 0.286 128 T C 0.921 175.393 174.700 -0.379 0.000 0.970 128 T CA 0.608 62.455 62.100 -0.421 0.000 1.187 128 T CB 0.041 68.504 68.868 -0.675 0.000 0.915 128 T HN 0.231 nan 8.240 nan 0.000 0.529 129 L N 1.147 122.290 121.223 -0.134 0.000 2.143 129 L HA -0.131 4.154 4.340 -0.092 0.000 0.481 129 L C 0.562 177.307 176.870 -0.208 0.000 0.721 129 L CA 0.145 54.961 54.840 -0.040 0.000 3.051 129 L CB -0.993 41.041 42.059 -0.042 0.000 0.790 129 L HN 0.418 nan 8.230 nan 0.000 0.723 130 L N 3.145 124.187 121.223 -0.302 0.000 2.436 130 L HA 0.209 4.494 4.340 -0.092 0.000 0.244 130 L C 0.487 177.100 176.870 -0.429 0.000 1.396 130 L CA 1.466 56.064 54.840 -0.402 0.000 1.217 130 L CB -0.807 40.996 42.059 -0.427 0.000 1.420 130 L HN 0.188 nan 8.230 nan 0.000 0.434 131 Q N 0.736 120.197 119.800 -0.565 0.000 2.375 131 Q HA 0.649 4.934 4.340 -0.092 0.000 0.271 131 Q C -0.139 175.603 176.000 -0.431 0.000 1.074 131 Q CA -0.954 54.478 55.803 -0.618 0.000 0.808 131 Q CB 2.090 30.200 28.738 -1.046 0.000 1.327 131 Q HN 0.442 nan 8.270 nan 0.000 0.441 132 A N 0.789 123.451 122.820 -0.263 0.000 2.566 132 A HA 0.389 4.654 4.320 -0.092 0.000 0.245 132 A C 1.185 178.748 177.584 -0.035 0.000 1.056 132 A CA 1.318 53.273 52.037 -0.137 0.000 0.757 132 A CB -0.735 18.198 19.000 -0.112 0.000 0.979 132 A HN 1.052 nan 8.150 nan 0.000 0.508 133 G N 1.206 110.023 108.800 0.029 0.000 2.308 133 G HA2 -0.218 3.686 3.960 -0.092 0.000 0.221 133 G HA3 -0.218 3.686 3.960 -0.092 0.000 0.221 133 G C 0.093 175.122 174.900 0.215 0.000 1.032 133 G CA 0.173 45.343 45.100 0.116 0.000 0.623 133 G HN 0.771 nan 8.290 nan 0.000 0.506 134 Y N 2.471 122.738 120.300 -0.055 0.000 2.526 134 Y HA 0.502 4.997 4.550 -0.092 0.000 0.330 134 Y C 1.217 177.102 175.900 -0.025 0.000 1.156 134 Y CA -0.407 57.663 58.100 -0.050 0.000 1.419 134 Y CB 0.534 38.951 38.460 -0.073 0.000 1.250 134 Y HN 0.152 nan 8.280 nan 0.000 0.540 135 K N 1.985 122.431 120.400 0.077 0.000 2.143 135 K HA 0.610 4.875 4.320 -0.092 0.000 0.272 135 K C 0.441 177.027 176.600 -0.025 0.000 1.001 135 K CA -0.456 55.852 56.287 0.035 0.000 0.915 135 K CB 1.226 33.726 32.500 -0.001 0.000 1.047 135 K HN 0.860 nan 8.250 nan 0.000 0.458 136 G N 1.066 109.771 108.800 -0.158 0.000 2.932 136 G HA2 0.535 4.440 3.960 -0.092 0.000 0.283 136 G HA3 0.535 4.440 3.960 -0.092 0.000 0.283 136 G C -1.340 173.195 174.900 -0.608 0.000 1.336 136 G CA -0.643 44.019 45.100 -0.730 0.000 1.056 136 G HN 0.531 nan 8.290 nan 0.000 0.522 137 R N -0.587 119.533 120.500 -0.633 0.000 2.532 137 R HA 0.596 4.880 4.340 -0.092 0.000 0.297 137 R C -1.627 174.545 176.300 -0.213 0.000 0.984 137 R CA -0.427 55.526 56.100 -0.245 0.000 0.884 137 R CB 2.058 32.352 30.300 -0.009 0.000 1.182 137 R HN 0.335 nan 8.270 nan 0.000 0.442 138 V N 3.208 123.090 119.914 -0.053 0.000 2.513 138 V HA 0.571 4.636 4.120 -0.092 0.000 0.299 138 V C -0.167 175.946 176.094 0.031 0.000 1.035 138 V CA -0.615 61.733 62.300 0.080 0.000 0.889 138 V CB 1.844 33.808 31.823 0.235 0.000 0.988 138 V HN 0.999 nan 8.190 nan 0.000 0.440 139 T N 0.363 114.926 114.554 0.015 0.000 2.903 139 T HA 0.960 5.255 4.350 -0.092 0.000 0.299 139 T C -0.210 174.406 174.700 -0.140 0.000 1.093 139 T CA -0.328 61.712 62.100 -0.100 0.000 1.002 139 T CB 2.155 70.920 68.868 -0.172 0.000 1.127 139 T HN 1.465 nan 8.240 nan 0.000 0.488 140 G N -0.329 108.299 108.800 -0.286 0.000 2.328 140 G HA2 0.401 4.306 3.960 -0.092 0.000 0.295 140 G HA3 0.401 4.306 3.960 -0.092 0.000 0.295 140 G C -1.415 173.297 174.900 -0.314 0.000 1.413 140 G CA -0.855 44.074 45.100 -0.285 0.000 0.817 140 G HN 0.671 nan 8.290 nan 0.000 0.546 141 W N 1.223 122.548 121.300 0.041 0.000 2.926 141 W HA 0.414 5.022 4.660 -0.087 0.000 0.419 141 W C 0.979 177.522 176.519 0.039 0.000 0.993 141 W CA -0.207 57.153 57.345 0.025 0.000 2.025 141 W CB 0.872 30.346 29.460 0.023 0.000 1.152 141 W HN 0.808 nan 8.180 nan 0.000 0.659 142 G N 1.321 110.240 108.800 0.199 0.000 2.621 142 G HA2 0.051 3.956 3.960 -0.092 0.000 0.271 142 G HA3 0.051 3.956 3.960 -0.092 0.000 0.271 142 G C 0.308 175.277 174.900 0.114 0.000 1.236 142 G CA -0.549 44.642 45.100 0.152 0.000 0.958 142 G HN -0.101 nan 8.290 nan 0.000 0.512 143 N N -0.487 118.270 118.700 0.094 0.000 2.353 143 N HA -0.024 4.661 4.740 -0.092 0.000 0.248 143 N C 1.348 176.896 175.510 0.063 0.000 1.240 143 N CA -0.024 53.070 53.050 0.073 0.000 0.862 143 N CB 1.116 39.641 38.487 0.063 0.000 1.086 143 N HN 0.336 nan 8.380 nan 0.000 0.453 144 L N 0.470 121.725 121.223 0.054 0.000 2.418 144 L HA 0.089 4.373 4.340 -0.092 0.000 0.218 144 L C 0.555 177.449 176.870 0.041 0.000 1.125 144 L CA 0.965 55.832 54.840 0.046 0.000 0.835 144 L CB -0.073 42.010 42.059 0.040 0.000 0.953 144 L HN 0.367 nan 8.230 nan 0.000 0.454 145 K N -0.975 119.450 120.400 0.040 0.000 2.512 145 K HA 0.163 4.427 4.320 -0.092 0.000 0.263 145 K C 0.207 176.829 176.600 0.036 0.000 0.966 145 K CA -0.583 55.725 56.287 0.035 0.000 0.851 145 K CB 2.376 34.893 32.500 0.029 0.000 1.395 145 K HN -0.244 nan 8.250 nan 0.000 0.440 146 E N 0.310 120.530 120.200 0.033 0.000 2.150 146 E HA -0.110 4.185 4.350 -0.092 0.000 0.193 146 E C 0.180 176.799 176.600 0.030 0.000 0.985 146 E CA 1.240 57.660 56.400 0.033 0.000 0.814 146 E CB 0.458 30.176 29.700 0.029 0.000 0.752 146 E HN 0.465 nan 8.360 nan 0.000 0.466 151 Q N 1.539 121.369 119.800 0.050 0.000 2.222 151 Q HA 0.504 4.789 4.340 -0.092 0.000 0.252 151 Q C -2.112 173.929 176.000 0.067 0.000 0.926 151 Q CA -1.478 54.365 55.803 0.067 0.000 0.899 151 Q CB 2.060 30.839 28.738 0.067 0.000 1.250 151 Q HN 0.406 nan 8.270 nan 0.000 0.441 152 P HA 0.120 nan 4.420 nan 0.000 0.278 152 P C 0.140 177.492 177.300 0.087 0.000 1.258 152 P CA -0.154 62.997 63.100 0.084 0.000 0.811 152 P CB 1.275 33.034 31.700 0.098 0.000 1.063 153 S N 0.268 116.001 115.700 0.055 0.000 2.456 153 S HA 0.112 4.526 4.470 -0.092 0.000 0.224 153 S C 0.676 175.294 174.600 0.029 0.000 1.035 153 S CA 0.287 58.507 58.200 0.033 0.000 0.940 153 S CB -0.067 63.142 63.200 0.016 0.000 0.799 153 S HN 0.311 nan 8.310 nan 0.000 0.508 154 V N 1.461 121.385 119.914 0.017 0.000 3.102 154 V HA 0.501 4.566 4.120 -0.092 0.000 0.312 154 V C -0.639 175.430 176.094 -0.041 0.000 1.135 154 V CA -1.143 61.098 62.300 -0.099 0.000 1.022 154 V CB 1.834 33.481 31.823 -0.293 0.000 1.056 154 V HN 0.451 nan 8.190 nan 0.000 0.436 155 L N 3.485 124.605 121.223 -0.172 0.000 2.578 155 L HA 0.124 4.409 4.340 -0.092 0.000 0.279 155 L C 0.095 176.775 176.870 -0.316 0.000 1.227 155 L CA 1.021 55.537 54.840 -0.541 0.000 0.900 155 L CB 0.152 41.862 42.059 -0.582 0.000 1.144 155 L HN 0.613 nan 8.230 nan 0.000 0.496 156 Q N 3.873 123.491 119.800 -0.304 0.000 2.226 156 Q HA 0.612 4.897 4.340 -0.092 0.000 0.256 156 Q C -1.070 174.842 176.000 -0.146 0.000 0.962 156 Q CA -0.516 55.196 55.803 -0.151 0.000 0.887 156 Q CB 2.326 31.018 28.738 -0.077 0.000 1.282 156 Q HN 0.576 nan 8.270 nan 0.000 0.449 157 V N 1.229 121.095 119.914 -0.079 0.000 2.888 157 V HA 0.759 4.824 4.120 -0.092 0.000 0.309 157 V C -1.596 174.494 176.094 -0.006 0.000 1.114 157 V CA -0.650 61.615 62.300 -0.058 0.000 0.940 157 V CB 2.324 34.101 31.823 -0.076 0.000 1.021 157 V HN 0.528 nan 8.190 nan 0.000 0.426 158 V N 5.926 125.850 119.914 0.017 0.000 2.932 158 V HA 0.660 4.725 4.120 -0.092 0.000 0.307 158 V C -1.304 174.823 176.094 0.056 0.000 1.147 158 V CA -0.679 61.655 62.300 0.058 0.000 0.951 158 V CB 2.680 34.558 31.823 0.092 0.000 1.031 158 V HN 0.986 nan 8.190 nan 0.000 0.426 159 N N 6.082 124.830 118.700 0.080 0.000 2.425 159 N HA 0.629 5.314 4.740 -0.092 0.000 0.268 159 N C -1.126 174.431 175.510 0.078 0.000 0.991 159 N CA -0.129 52.953 53.050 0.054 0.000 0.931 159 N CB 1.750 40.280 38.487 0.073 0.000 1.130 159 N HN 0.576 nan 8.380 nan 0.000 0.493 160 L N 3.256 124.486 121.223 0.011 0.000 2.365 160 L HA 0.553 4.838 4.340 -0.092 0.000 0.273 160 L C -2.255 174.572 176.870 -0.071 0.000 1.000 160 L CA -1.969 52.828 54.840 -0.072 0.000 0.819 160 L CB 2.869 44.964 42.059 0.060 0.000 1.284 160 L HN 0.233 nan 8.230 nan 0.000 0.418 161 P HA 0.211 nan 4.420 nan 0.000 0.279 161 P C -0.405 176.864 177.300 -0.051 0.000 1.239 161 P CA -0.238 62.789 63.100 -0.123 0.000 0.789 161 P CB 1.212 32.786 31.700 -0.210 0.000 0.933 162 I N 2.301 122.879 120.570 0.014 0.000 2.692 162 I HA 0.059 4.173 4.170 -0.092 0.000 0.284 162 I C 0.635 176.682 176.117 -0.116 0.000 1.159 162 I CA -0.112 61.157 61.300 -0.052 0.000 1.423 162 I CB 0.641 38.584 38.000 -0.095 0.000 1.380 162 I HN 0.068 nan 8.210 nan 0.000 0.580 163 V N 5.497 125.300 119.914 -0.184 0.000 2.630 163 V HA 0.185 4.250 4.120 -0.092 0.000 0.305 163 V C -0.111 175.852 176.094 -0.218 0.000 1.046 163 V CA -0.884 61.261 62.300 -0.260 0.000 0.934 163 V CB 1.752 33.257 31.823 -0.530 0.000 1.003 163 V HN 0.644 nan 8.190 nan 0.000 0.451 164 E N 2.645 122.737 120.200 -0.180 0.000 2.452 164 E HA 0.073 4.368 4.350 -0.092 0.000 0.261 164 E C 1.149 177.677 176.600 -0.121 0.000 0.987 164 E CA 0.146 56.471 56.400 -0.125 0.000 0.926 164 E CB 0.326 29.973 29.700 -0.089 0.000 0.934 164 E HN 0.394 nan 8.360 nan 0.000 0.452 165 R N 3.701 124.158 120.500 -0.071 0.000 2.103 165 R HA -0.162 4.123 4.340 -0.092 0.000 0.242 165 R C -0.798 175.500 176.300 -0.004 0.000 1.142 165 R CA 1.557 57.642 56.100 -0.025 0.000 0.960 165 R CB -1.329 28.979 30.300 0.013 0.000 0.858 165 R HN 0.474 nan 8.270 nan 0.000 0.439 166 P HA -0.108 nan 4.420 nan 0.000 0.216 166 P C 1.482 178.789 177.300 0.011 0.000 1.150 166 P CA 1.031 64.138 63.100 0.011 0.000 0.837 166 P CB 0.039 31.742 31.700 0.004 0.000 0.786 167 V N -0.722 119.171 119.914 -0.036 0.000 2.343 167 V HA -0.280 3.785 4.120 -0.092 0.000 0.247 167 V C 2.510 178.571 176.094 -0.055 0.000 1.051 167 V CA 1.951 64.219 62.300 -0.055 0.000 1.036 167 V CB -1.497 30.239 31.823 -0.145 0.000 0.654 167 V HN 0.212 nan 8.190 nan 0.000 0.451 168 c N 0.033 118.563 118.600 -0.117 0.000 2.413 168 c HA -0.183 4.332 4.570 -0.092 0.000 0.276 168 c C 2.766 177.013 174.090 0.262 0.000 1.236 168 c CA 1.170 57.493 56.329 -0.010 0.000 1.735 168 c CB -1.030 41.438 42.510 -0.070 0.000 2.031 168 c HN 0.553 nan 8.230 nan 0.000 0.474 169 K N 0.633 121.146 120.400 0.187 0.000 2.057 169 K HA -0.136 4.129 4.320 -0.092 0.000 0.207 169 K C 1.288 177.982 176.600 0.157 0.000 1.049 169 K CA 1.538 57.935 56.287 0.183 0.000 0.931 169 K CB -0.299 32.274 32.500 0.122 0.000 0.714 169 K HN 0.439 nan 8.250 nan 0.000 0.440 170 D N 0.173 120.649 120.400 0.127 0.000 2.378 170 D HA -0.060 4.525 4.640 -0.092 0.000 0.227 170 D C 1.439 177.830 176.300 0.152 0.000 1.012 170 D CA 0.764 54.833 54.000 0.116 0.000 0.905 170 D CB 0.126 40.979 40.800 0.088 0.000 0.895 170 D HN 0.203 nan 8.370 nan 0.000 0.532 171 S N -1.779 114.053 115.700 0.219 0.000 2.535 171 S HA 0.100 4.515 4.470 -0.092 0.000 0.214 171 S C 0.875 175.609 174.600 0.224 0.000 0.980 171 S CA -0.233 58.124 58.200 0.262 0.000 0.907 171 S CB 0.690 64.162 63.200 0.453 0.000 0.790 171 S HN 0.080 nan 8.310 nan 0.000 0.510 172 T N 0.091 114.765 114.554 0.200 0.000 2.816 172 T HA 0.489 4.784 4.350 -0.092 0.000 0.299 172 T C -0.320 174.441 174.700 0.102 0.000 1.230 172 T CA -0.795 61.402 62.100 0.161 0.000 1.007 172 T CB 1.582 70.577 68.868 0.213 0.000 1.289 172 T HN 0.109 nan 8.240 nan 0.000 0.508 173 R N 0.825 121.362 120.500 0.060 0.000 2.312 173 R HA 0.315 4.600 4.340 -0.092 0.000 0.205 173 R C 0.500 176.792 176.300 -0.013 0.000 0.904 173 R CA -0.146 55.967 56.100 0.022 0.000 1.052 173 R CB 0.159 30.463 30.300 0.006 0.000 1.014 173 R HN 0.455 nan 8.270 nan 0.000 0.503 174 I N 2.116 122.671 120.570 -0.026 0.000 2.575 174 I HA 0.033 4.148 4.170 -0.092 0.000 0.285 174 I C 0.797 176.884 176.117 -0.050 0.000 1.085 174 I CA -0.174 61.055 61.300 -0.119 0.000 1.403 174 I CB 0.501 38.323 38.000 -0.297 0.000 1.409 174 I HN 0.050 nan 8.210 nan 0.000 0.557 175 R N 6.381 126.835 120.500 -0.077 0.000 2.288 175 R HA 0.242 4.527 4.340 -0.092 0.000 0.330 175 R C -0.746 175.563 176.300 0.016 0.000 1.069 175 R CA -0.598 55.488 56.100 -0.023 0.000 0.941 175 R CB 0.360 30.633 30.300 -0.044 0.000 0.998 175 R HN 0.358 nan 8.270 nan 0.000 0.452 176 I N 4.373 125.000 120.570 0.095 0.000 2.474 176 I HA 0.099 4.214 4.170 -0.092 0.000 0.287 176 I C 1.148 177.350 176.117 0.142 0.000 1.048 176 I CA -0.080 61.331 61.300 0.184 0.000 1.383 176 I CB 0.995 39.166 38.000 0.284 0.000 1.412 176 I HN 0.689 nan 8.210 nan 0.000 0.531 177 T N 0.383 115.033 114.554 0.160 0.000 2.937 177 T HA 0.354 4.649 4.350 -0.092 0.000 0.283 177 T C 0.631 175.414 174.700 0.139 0.000 1.012 177 T CA -0.675 61.491 62.100 0.110 0.000 0.997 177 T CB 1.712 70.623 68.868 0.072 0.000 1.136 177 T HN 0.462 nan 8.240 nan 0.000 0.551 178 D N 0.408 120.864 120.400 0.093 0.000 2.312 178 D HA -0.034 4.550 4.640 -0.092 0.000 0.211 178 D C 1.056 177.426 176.300 0.117 0.000 0.964 178 D CA 0.600 54.658 54.000 0.096 0.000 0.877 178 D CB -0.100 40.719 40.800 0.032 0.000 0.924 178 D HN 0.471 nan 8.370 nan 0.000 0.515 179 N N 0.094 118.858 118.700 0.108 0.000 2.370 179 N HA 0.064 4.749 4.740 -0.092 0.000 0.198 179 N C 0.215 175.887 175.510 0.270 0.000 1.156 179 N CA 0.281 53.409 53.050 0.130 0.000 0.839 179 N CB 0.483 38.998 38.487 0.046 0.000 0.989 179 N HN 0.297 nan 8.380 nan 0.000 0.468 180 M N 0.084 119.872 119.600 0.314 0.000 2.572 180 M HA 0.467 4.892 4.480 -0.092 0.000 0.299 180 M C -1.160 175.350 176.300 0.351 0.000 1.205 180 M CA -1.036 54.453 55.300 0.316 0.000 0.876 180 M CB 2.562 35.389 32.600 0.379 0.000 1.728 180 M HN -0.063 nan 8.290 nan 0.000 0.458 181 F N 0.034 120.024 119.950 0.067 0.000 2.626 181 F HA 0.892 5.364 4.527 -0.092 0.000 0.311 181 F C -1.025 174.590 175.800 -0.308 0.000 1.088 181 F CA -1.372 56.555 58.000 -0.123 0.000 0.949 181 F CB 0.925 39.786 39.000 -0.232 0.000 1.322 181 F HN 0.834 nan 8.300 nan 0.000 0.461 182 c N 1.903 120.272 118.600 -0.385 0.000 2.667 182 c HA 1.024 5.539 4.570 -0.092 0.000 0.323 182 c C -0.553 173.341 174.090 -0.327 0.000 1.214 182 c CA -0.041 55.844 56.329 -0.739 0.000 1.721 182 c CB 0.748 42.373 42.510 -1.476 0.000 2.275 182 c HN 1.539 nan 8.230 nan 0.000 0.491 183 A N 1.681 124.402 122.820 -0.164 0.000 2.486 183 A HA 0.745 5.010 4.320 -0.092 0.000 0.300 183 A C -1.466 176.197 177.584 0.133 0.000 1.048 183 A CA -0.469 51.543 52.037 -0.041 0.000 0.696 183 A CB 0.658 19.602 19.000 -0.093 0.000 1.278 183 A HN 0.904 nan 8.150 nan 0.000 0.405 184 Y N 1.170 121.586 120.300 0.194 0.000 2.326 184 Y HA 0.233 4.727 4.550 -0.093 0.000 0.333 184 Y C 1.558 177.575 175.900 0.194 0.000 1.240 184 Y CA 0.280 58.482 58.100 0.169 0.000 1.365 184 Y CB 1.042 39.558 38.460 0.093 0.000 1.289 184 Y HN 0.739 nan 8.280 nan 0.000 0.548 185 K N 1.325 121.951 120.400 0.376 0.000 2.418 185 K HA 0.007 4.272 4.320 -0.092 0.000 0.195 185 K C 0.015 176.718 176.600 0.170 0.000 1.035 185 K CA 0.177 56.637 56.287 0.288 0.000 1.003 185 K CB -0.005 32.642 32.500 0.245 0.000 0.793 185 K HN 0.621 nan 8.250 nan 0.000 0.494 186 K N 1.300 121.486 120.400 -0.357 0.000 2.406 186 K HA -0.279 3.986 4.320 -0.092 0.000 0.443 186 K C 0.103 176.439 176.600 -0.440 0.000 2.139 186 K CA 1.277 57.203 56.287 -0.601 0.000 1.603 186 K CB -0.203 31.510 32.500 -1.312 0.000 0.989 186 K HN 0.382 nan 8.250 nan 0.000 0.477 187 R N -0.603 119.781 120.500 -0.193 0.000 2.962 187 R HA 0.802 5.086 4.340 -0.092 0.000 0.256 187 R C -0.357 176.071 176.300 0.213 0.000 1.199 187 R CA -0.743 55.419 56.100 0.104 0.000 1.012 187 R CB 1.601 31.929 30.300 0.046 0.000 1.289 187 R HN 0.989 nan 8.270 nan 0.000 0.462 188 G N 0.155 109.064 108.800 0.181 0.000 2.402 188 G HA2 0.297 4.202 3.960 -0.092 0.000 0.666 188 G HA3 0.297 4.202 3.960 -0.092 0.000 0.666 188 G C -2.020 172.973 174.900 0.155 0.000 1.402 188 G CA -0.104 45.093 45.100 0.162 0.000 0.920 188 G HN 0.825 nan 8.290 nan 0.000 0.651 189 D N -0.914 119.562 120.400 0.126 0.000 2.755 189 D HA 0.731 5.316 4.640 -0.092 0.000 0.277 189 D C 0.289 176.657 176.300 0.114 0.000 1.261 189 D CA 0.691 54.766 54.000 0.125 0.000 0.759 189 D CB 1.216 42.065 40.800 0.083 0.000 1.279 189 D HN 1.355 nan 8.370 nan 0.000 0.420 190 A N -0.039 122.851 122.820 0.116 0.000 2.259 190 A HA 0.742 5.006 4.320 -0.092 0.000 0.278 190 A C 0.082 177.706 177.584 0.066 0.000 1.107 190 A CA -0.054 52.041 52.037 0.097 0.000 0.828 190 A CB 0.647 19.701 19.000 0.090 0.000 1.111 190 A HN 0.714 nan 8.150 nan 0.000 0.498 191 c N -1.258 117.384 118.600 0.070 0.000 3.292 191 c HA 0.519 5.034 4.570 -0.092 0.000 0.369 191 c C -0.163 173.975 174.090 0.080 0.000 1.664 191 c CA -0.522 55.847 56.329 0.066 0.000 1.204 191 c CB 0.731 43.279 42.510 0.063 0.000 1.978 191 c HN 1.024 nan 8.230 nan 0.000 0.435 192 E N 0.108 120.355 120.200 0.077 0.000 2.529 192 E HA 0.349 4.644 4.350 -0.092 0.000 0.259 192 E C 1.048 177.711 176.600 0.105 0.000 0.966 192 E CA 1.568 58.020 56.400 0.087 0.000 0.937 192 E CB 0.139 29.882 29.700 0.071 0.000 0.923 192 E HN 1.405 nan 8.360 nan 0.000 0.468 193 G N 4.447 113.322 108.800 0.126 0.000 2.234 193 G HA2 -0.238 3.667 3.960 -0.092 0.000 0.235 193 G HA3 -0.238 3.667 3.960 -0.092 0.000 0.235 193 G C 0.625 175.630 174.900 0.174 0.000 0.997 193 G CA 0.301 45.491 45.100 0.149 0.000 0.623 193 G HN 0.668 nan 8.290 nan 0.000 0.514 194 D N 0.944 121.434 120.400 0.150 0.000 2.327 194 D HA 0.154 4.739 4.640 -0.092 0.000 0.205 194 D C 1.811 178.206 176.300 0.158 0.000 0.989 194 D CA 0.959 55.046 54.000 0.144 0.000 0.873 194 D CB 0.145 41.013 40.800 0.114 0.000 0.955 194 D HN 0.676 nan 8.370 nan 0.000 0.515 195 S N -0.556 115.252 115.700 0.179 0.000 2.558 195 S HA 0.345 4.760 4.470 -0.092 0.000 0.288 195 S C 1.446 176.144 174.600 0.164 0.000 1.318 195 S CA 0.312 58.651 58.200 0.232 0.000 1.056 195 S CB 1.493 64.953 63.200 0.434 0.000 0.853 195 S HN 0.367 nan 8.310 nan 0.000 0.505 196 G N 1.959 110.839 108.800 0.132 0.000 2.258 196 G HA2 -0.115 3.790 3.960 -0.092 0.000 0.233 196 G HA3 -0.115 3.790 3.960 -0.092 0.000 0.233 196 G C 0.559 175.547 174.900 0.147 0.000 1.006 196 G CA 0.004 45.145 45.100 0.067 0.000 0.620 196 G HN 1.429 nan 8.290 nan 0.000 0.511 197 G N 1.100 110.004 108.800 0.173 0.000 2.667 197 G HA2 0.553 4.458 3.960 -0.092 0.000 0.250 197 G HA3 0.553 4.458 3.960 -0.092 0.000 0.250 197 G C -1.957 173.085 174.900 0.237 0.000 1.212 197 G CA -0.045 45.169 45.100 0.191 0.000 0.874 197 G HN 0.411 nan 8.290 nan 0.000 0.561 198 P HA 0.345 nan 4.420 nan 0.000 0.290 198 P C -1.501 175.990 177.300 0.319 0.000 1.275 198 P CA -0.588 62.679 63.100 0.279 0.000 0.841 198 P CB 1.643 33.494 31.700 0.251 0.000 1.042 199 F N 4.220 124.281 119.950 0.186 0.000 2.382 199 F HA 0.413 4.885 4.527 -0.091 0.000 0.361 199 F C -0.706 175.178 175.800 0.140 0.000 1.109 199 F CA -0.703 57.366 58.000 0.114 0.000 1.031 199 F CB 0.843 39.822 39.000 -0.035 0.000 1.234 199 F HN 0.181 nan 8.300 nan 0.000 0.445 200 V N 4.042 123.902 119.914 -0.089 0.000 2.994 200 V HA 0.733 4.798 4.120 -0.092 0.000 0.318 200 V C -0.678 175.434 176.094 0.031 0.000 1.085 200 V CA -0.952 61.395 62.300 0.079 0.000 0.998 200 V CB 2.109 34.053 31.823 0.203 0.000 1.063 200 V HN 0.819 nan 8.190 nan 0.000 0.447 201 M N 2.131 121.825 119.600 0.157 0.000 2.433 201 M HA 0.515 4.939 4.480 -0.092 0.000 0.290 201 M C -0.958 175.253 176.300 -0.149 0.000 1.173 201 M CA -0.532 54.773 55.300 0.009 0.000 0.905 201 M CB 2.747 35.342 32.600 -0.008 0.000 1.692 201 M HN 0.786 nan 8.290 nan 0.000 0.462 202 K N 1.482 121.523 120.400 -0.598 0.000 2.264 202 K HA 0.363 4.628 4.320 -0.092 0.000 0.277 202 K C 0.258 176.600 176.600 -0.430 0.000 1.067 202 K CA -0.109 55.616 56.287 -0.935 0.000 0.900 202 K CB 1.407 32.927 32.500 -1.632 0.000 1.124 202 K HN 0.765 nan 8.250 nan 0.000 0.469 203 S N 3.944 119.518 115.700 -0.211 0.000 2.118 203 S HA -0.200 4.214 4.470 -0.092 0.000 0.160 203 S C 0.885 175.390 174.600 -0.158 0.000 1.407 203 S CA 1.444 59.563 58.200 -0.136 0.000 2.425 203 S CB -0.400 62.781 63.200 -0.032 0.000 0.270 203 S HN 1.042 nan 8.310 nan 0.000 0.349 204 N N 0.450 119.136 118.700 -0.023 0.000 2.231 204 N HA -0.369 4.315 4.740 -0.092 0.000 0.232 204 N C -0.335 175.168 175.510 -0.011 0.000 1.357 204 N CA 1.137 54.187 53.050 0.001 0.000 0.795 204 N CB -1.606 36.906 38.487 0.042 0.000 1.266 204 N HN 0.614 nan 8.380 nan 0.000 0.616 205 N N -0.853 117.814 118.700 -0.054 0.000 2.725 205 N HA -0.174 4.510 4.740 -0.092 0.000 0.249 205 N C -0.889 174.558 175.510 -0.106 0.000 1.103 205 N CA 1.344 54.333 53.050 -0.102 0.000 0.707 205 N CB -0.853 37.595 38.487 -0.065 0.000 1.043 205 N HN 0.609 nan 8.380 nan 0.000 0.553 206 R N -1.075 119.376 120.500 -0.081 0.000 2.732 206 R HA 0.461 4.746 4.340 -0.092 0.000 0.278 206 R C -0.460 175.724 176.300 -0.192 0.000 0.976 206 R CA -0.635 55.408 56.100 -0.095 0.000 0.963 206 R CB 0.879 31.098 30.300 -0.134 0.000 1.150 206 R HN 0.094 nan 8.270 nan 0.000 0.478 207 W N 1.534 122.706 121.300 -0.214 0.000 2.351 207 W HA 0.318 4.927 4.660 -0.085 0.000 0.311 207 W C -0.515 175.702 176.519 -0.503 0.000 1.168 207 W CA 0.035 57.226 57.345 -0.256 0.000 1.200 207 W CB 0.588 29.855 29.460 -0.323 0.000 1.221 207 W HN 0.393 nan 8.180 nan 0.000 0.519 208 Y N 1.112 121.392 120.300 -0.033 0.000 2.446 208 Y HA 0.222 4.717 4.550 -0.091 0.000 0.345 208 Y C 0.088 175.970 175.900 -0.030 0.000 0.984 208 Y CA -1.353 56.707 58.100 -0.068 0.000 1.058 208 Y CB 1.954 40.387 38.460 -0.045 0.000 1.220 208 Y HN 0.297 nan 8.280 nan 0.000 0.455 209 Q N 3.373 123.236 119.800 0.104 0.000 2.361 209 Q HA 0.195 4.480 4.340 -0.092 0.000 0.250 209 Q C 0.048 176.200 176.000 0.254 0.000 1.023 209 Q CA -0.389 55.500 55.803 0.143 0.000 0.915 209 Q CB 0.597 29.387 28.738 0.087 0.000 1.238 209 Q HN 0.753 nan 8.270 nan 0.000 0.451 210 M N 1.801 121.598 119.600 0.328 0.000 2.394 210 M HA 0.260 4.685 4.480 -0.092 0.000 0.266 210 M C 0.789 177.348 176.300 0.432 0.000 1.098 210 M CA 0.589 56.067 55.300 0.297 0.000 1.149 210 M CB -0.174 32.541 32.600 0.192 0.000 1.369 210 M HN 0.545 nan 8.290 nan 0.000 0.450 211 G N 0.134 109.279 108.800 0.575 0.000 2.672 211 G HA2 0.728 4.633 3.960 -0.092 0.000 0.292 211 G HA3 0.728 4.633 3.960 -0.092 0.000 0.292 211 G C -1.467 173.682 174.900 0.415 0.000 1.375 211 G CA -0.583 44.809 45.100 0.487 0.000 0.890 211 G HN 0.133 nan 8.290 nan 0.000 0.476 212 I N 0.659 121.430 120.570 0.335 0.000 2.436 212 I HA 0.243 4.358 4.170 -0.092 0.000 0.289 212 I C 0.024 176.292 176.117 0.252 0.000 1.010 212 I CA -1.033 60.445 61.300 0.295 0.000 1.098 212 I CB 2.375 40.509 38.000 0.224 0.000 1.266 212 I HN 0.138 nan 8.210 nan 0.000 0.434 213 V N 5.257 125.315 119.914 0.240 0.000 2.475 213 V HA -0.066 3.999 4.120 -0.092 0.000 0.292 213 V C 0.963 177.092 176.094 0.058 0.000 1.003 213 V CA 0.792 63.089 62.300 -0.004 0.000 1.120 213 V CB 0.612 32.485 31.823 0.084 0.000 0.937 213 V HN 0.977 nan 8.190 nan 0.000 0.476 214 S N 5.455 121.107 115.700 -0.081 0.000 2.655 214 S HA 0.284 4.699 4.470 -0.092 0.000 0.231 214 S C 0.118 174.812 174.600 0.158 0.000 1.044 214 S CA 0.000 58.293 58.200 0.155 0.000 0.910 214 S CB 0.442 63.759 63.200 0.196 0.000 0.833 214 S HN 0.875 nan 8.310 nan 0.000 0.581 215 W N -0.279 120.951 121.300 -0.116 0.000 3.025 215 W HA 0.650 5.255 4.660 -0.092 0.000 0.343 215 W C -0.655 175.840 176.519 -0.041 0.000 1.246 215 W CA -0.678 56.599 57.345 -0.114 0.000 1.178 215 W CB 0.425 29.805 29.460 -0.134 0.000 1.463 215 W HN 0.442 nan 8.180 nan 0.000 0.578 216 G N 0.520 109.501 108.800 0.303 0.000 2.579 216 G HA2 0.455 4.359 3.960 -0.092 0.000 0.292 216 G HA3 0.455 4.359 3.960 -0.092 0.000 0.292 216 G C -1.973 173.076 174.900 0.247 0.000 1.484 216 G CA -0.837 44.368 45.100 0.174 0.000 0.813 216 G HN 0.494 nan 8.290 nan 0.000 0.515 220 c N 0.634 119.255 118.600 0.035 0.000 3.246 220 c HA 0.775 5.290 4.570 -0.092 0.000 0.204 220 c C 0.148 174.254 174.090 0.026 0.000 1.879 220 c CA -0.499 55.850 56.329 0.034 0.000 1.318 220 c CB -1.295 41.239 42.510 0.041 0.000 2.288 220 c HN 0.577 nan 8.230 nan 0.000 0.530 221 R N 0.532 121.019 120.500 -0.021 0.000 3.737 221 R HA 0.131 4.416 4.340 -0.092 0.000 0.240 221 R C -2.062 174.196 176.300 -0.069 0.000 1.044 221 R CA -0.639 55.444 56.100 -0.028 0.000 1.164 221 R CB 0.808 31.099 30.300 -0.015 0.000 1.244 221 R HN 0.197 nan 8.270 nan 0.000 0.537 222 D N 0.791 121.162 120.400 -0.048 0.000 2.493 222 D HA 0.181 4.766 4.640 -0.092 0.000 0.240 222 D C 1.436 177.682 176.300 -0.089 0.000 1.142 222 D CA 2.233 56.197 54.000 -0.060 0.000 0.872 222 D CB 0.863 41.651 40.800 -0.020 0.000 1.173 222 D HN 0.782 nan 8.370 nan 0.000 0.467 223 G N 1.485 110.192 108.800 -0.155 0.000 2.179 223 G HA2 -0.247 3.657 3.960 -0.092 0.000 0.260 223 G HA3 -0.247 3.657 3.960 -0.092 0.000 0.260 223 G C 0.398 175.153 174.900 -0.242 0.000 0.977 223 G CA 0.193 45.213 45.100 -0.135 0.000 0.641 223 G HN 0.425 nan 8.290 nan 0.000 0.533 224 K N -0.605 119.562 120.400 -0.389 0.000 2.281 224 K HA 0.785 5.050 4.320 -0.092 0.000 0.242 224 K C -0.851 175.356 176.600 -0.655 0.000 0.971 224 K CA -0.649 55.464 56.287 -0.290 0.000 0.834 224 K CB 1.619 34.076 32.500 -0.072 0.000 1.181 224 K HN 0.206 nan 8.250 nan 0.000 0.435 225 Y N -1.568 118.765 120.300 0.055 0.000 2.581 225 Y HA 0.431 4.925 4.550 -0.092 0.000 0.345 225 Y C 0.736 176.554 175.900 -0.136 0.000 1.036 225 Y CA -1.170 56.886 58.100 -0.073 0.000 1.042 225 Y CB 1.970 40.297 38.460 -0.222 0.000 1.289 225 Y HN 0.678 nan 8.280 nan 0.000 0.471 226 G N 1.123 109.903 108.800 -0.034 0.000 2.390 226 G HA2 0.467 4.371 3.960 -0.092 0.000 0.270 226 G HA3 0.467 4.371 3.960 -0.092 0.000 0.270 226 G C -1.436 173.117 174.900 -0.579 0.000 1.211 226 G CA -0.131 44.834 45.100 -0.225 0.000 0.842 226 G HN 0.310 nan 8.290 nan 0.000 0.519 227 F N 0.549 119.948 119.950 -0.918 0.000 2.422 227 F HA 0.577 5.049 4.527 -0.092 0.000 0.333 227 F C -0.348 174.794 175.800 -1.097 0.000 1.095 227 F CA -0.383 57.014 58.000 -1.006 0.000 1.038 227 F CB 1.945 39.955 39.000 -1.651 0.000 1.156 227 F HN 0.335 nan 8.300 nan 0.000 0.483 228 Y N -0.189 119.714 120.300 -0.662 0.000 2.477 228 Y HA 0.389 4.883 4.550 -0.093 0.000 0.347 228 Y C 0.120 175.754 175.900 -0.442 0.000 0.981 228 Y CA -1.410 56.281 58.100 -0.681 0.000 1.033 228 Y CB 1.607 39.247 38.460 -1.367 0.000 1.245 228 Y HN 0.399 nan 8.280 nan 0.000 0.455 229 T N 2.606 117.172 114.554 0.021 0.000 2.888 229 T HA -0.044 4.251 4.350 -0.092 0.000 0.301 229 T C -0.167 174.711 174.700 0.295 0.000 1.001 229 T CA -0.024 62.176 62.100 0.167 0.000 1.147 229 T CB -0.163 68.817 68.868 0.187 0.000 0.931 229 T HN 0.462 nan 8.240 nan 0.000 0.541 230 H N 4.599 123.836 119.070 0.278 0.000 3.205 230 H HA 0.166 4.667 4.556 -0.092 0.000 0.262 230 H C 1.070 176.556 175.328 0.264 0.000 1.333 230 H CA -0.650 55.632 56.048 0.390 0.000 1.499 230 H CB -0.275 29.667 29.762 0.301 0.000 1.609 230 H HN 0.395 nan 8.280 nan 0.000 0.498 231 V N 5.689 125.890 119.914 0.477 0.000 2.282 231 V HA -0.316 3.749 4.120 -0.092 0.000 0.249 231 V C 2.227 178.523 176.094 0.336 0.000 1.057 231 V CA 2.069 64.588 62.300 0.365 0.000 1.032 231 V CB -0.913 31.105 31.823 0.325 0.000 0.645 231 V HN 0.606 nan 8.190 nan 0.000 0.447 232 F N 1.159 121.320 119.950 0.352 0.000 2.171 232 F HA -0.139 4.332 4.527 -0.093 0.000 0.300 232 F C 2.526 178.405 175.800 0.131 0.000 1.090 232 F CA 1.575 59.715 58.000 0.234 0.000 1.293 232 F CB -0.374 38.754 39.000 0.212 0.000 1.013 232 F HN -0.032 nan 8.300 nan 0.000 0.486 233 R N 0.085 120.413 120.500 -0.286 0.000 2.193 233 R HA -0.058 4.227 4.340 -0.092 0.000 0.229 233 R C 1.242 177.371 176.300 -0.285 0.000 1.110 233 R CA 1.249 57.061 56.100 -0.481 0.000 0.988 233 R CB -0.370 29.632 30.300 -0.496 0.000 0.871 233 R HN 0.360 nan 8.270 nan 0.000 0.458 234 L N -0.113 121.049 121.223 -0.101 0.000 2.965 234 L HA 0.191 4.476 4.340 -0.092 0.000 0.254 234 L C 1.710 178.673 176.870 0.154 0.000 1.220 234 L CA -0.141 54.742 54.840 0.071 0.000 1.023 234 L CB 0.313 42.456 42.059 0.139 0.000 1.355 234 L HN -0.056 nan 8.230 nan 0.000 0.545 235 K N 0.744 121.124 120.400 -0.034 0.000 2.148 235 K HA -0.139 4.126 4.320 -0.092 0.000 0.204 235 K C 1.724 178.328 176.600 0.007 0.000 1.050 235 K CA 1.072 57.364 56.287 0.009 0.000 0.942 235 K CB 0.345 32.828 32.500 -0.029 0.000 0.724 235 K HN 0.042 nan 8.250 nan 0.000 0.446 236 K N -0.054 120.338 120.400 -0.013 0.000 2.103 236 K HA -0.182 4.082 4.320 -0.092 0.000 0.207 236 K C 1.371 177.988 176.600 0.028 0.000 1.048 236 K CA 1.399 57.684 56.287 -0.002 0.000 0.930 236 K CB -0.578 31.921 32.500 -0.001 0.000 0.716 236 K HN 0.361 nan 8.250 nan 0.000 0.444 237 W N 1.189 122.468 121.300 -0.035 0.000 2.358 237 W HA -0.079 4.525 4.660 -0.093 0.000 0.303 237 W C 1.458 177.929 176.519 -0.080 0.000 1.208 237 W CA 1.272 58.587 57.345 -0.051 0.000 1.274 237 W CB -0.277 29.187 29.460 0.007 0.000 1.138 237 W HN -0.035 nan 8.180 nan 0.000 0.515 238 I N 0.750 121.193 120.570 -0.210 0.000 2.099 238 I HA -0.413 3.702 4.170 -0.092 0.000 0.239 238 I C 2.597 178.409 176.117 -0.507 0.000 1.066 238 I CA 2.060 63.078 61.300 -0.470 0.000 1.324 238 I CB -0.977 36.947 38.000 -0.127 0.000 1.037 238 I HN 0.079 nan 8.210 nan 0.000 0.401 239 Q N 1.051 120.672 119.800 -0.299 0.000 2.045 239 Q HA -0.277 4.008 4.340 -0.092 0.000 0.206 239 Q C 2.209 178.003 176.000 -0.343 0.000 0.991 239 Q CA 2.407 58.045 55.803 -0.274 0.000 0.851 239 Q CB -0.296 28.351 28.738 -0.151 0.000 0.911 239 Q HN 0.564 nan 8.270 nan 0.000 0.418 240 K N 0.009 120.215 120.400 -0.323 0.000 2.063 240 K HA -0.139 4.125 4.320 -0.092 0.000 0.208 240 K C 1.966 178.290 176.600 -0.461 0.000 1.048 240 K CA 1.751 57.842 56.287 -0.327 0.000 0.928 240 K CB -0.476 31.886 32.500 -0.231 0.000 0.713 240 K HN 0.010 nan 8.250 nan 0.000 0.442 241 V N 2.212 121.738 119.914 -0.647 0.000 2.295 241 V HA -0.209 3.856 4.120 -0.092 0.000 0.246 241 V C 2.421 178.099 176.094 -0.693 0.000 1.049 241 V CA 1.658 63.539 62.300 -0.698 0.000 1.024 241 V CB -0.386 30.845 31.823 -0.986 0.000 0.648 241 V HN 0.330 nan 8.190 nan 0.000 0.447 242 I N 1.426 121.492 120.570 -0.840 0.000 2.493 242 I HA -0.190 3.925 4.170 -0.092 0.000 0.254 242 I C 1.847 177.722 176.117 -0.403 0.000 1.160 242 I CA 1.796 62.577 61.300 -0.864 0.000 1.445 242 I CB -0.501 36.922 38.000 -0.962 0.000 1.086 242 I HN 0.559 nan 8.210 nan 0.000 0.433 243 D N -0.772 119.419 120.400 -0.349 0.000 2.349 243 D HA -0.101 4.484 4.640 -0.092 0.000 0.214 243 D C 1.713 177.869 176.300 -0.241 0.000 1.063 243 D CA 0.102 53.966 54.000 -0.226 0.000 0.847 243 D CB 0.097 40.783 40.800 -0.189 0.000 0.933 243 D HN 0.365 nan 8.370 nan 0.000 0.513 244 Q N -0.718 118.865 119.800 -0.362 0.000 2.389 244 Q HA 0.174 4.459 4.340 -0.092 0.000 0.198 244 Q C 0.586 176.302 176.000 -0.473 0.000 0.967 244 Q CA 0.320 55.804 55.803 -0.532 0.000 0.863 244 Q CB 0.119 28.321 28.738 -0.893 0.000 0.987 244 Q HN 0.321 nan 8.270 nan 0.000 0.557 245 F N 0.394 120.314 119.950 -0.050 0.000 2.678 245 F HA 0.382 4.854 4.527 -0.092 0.000 0.305 245 F C 1.073 177.006 175.800 0.222 0.000 1.090 245 F CA -0.343 57.704 58.000 0.077 0.000 1.272 245 F CB 0.625 39.678 39.000 0.088 0.000 1.060 245 F HN 0.074 nan 8.300 nan 0.000 0.576 246 G N 0.523 109.516 108.800 0.322 0.000 2.634 246 G HA2 0.443 4.348 3.960 -0.092 0.000 0.255 246 G HA3 0.443 4.348 3.960 -0.092 0.000 0.255 246 G C -0.599 174.529 174.900 0.381 0.000 1.205 246 G CA 0.152 45.577 45.100 0.542 0.000 0.884 246 G HN 0.152 nan 8.290 nan 0.000 0.549 247 E N 0.000 120.520 120.200 0.534 0.000 2.725 247 E HA 0.000 4.295 4.350 -0.092 0.000 0.291 247 E CA 0.000 56.575 56.400 0.292 0.000 0.976 247 E CB 0.000 29.789 29.700 0.149 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440