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 1abi_1_H 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 0.000 176.150 176.117 0.055 0.000 1.063 16 I CA 0.000 61.335 61.300 0.058 0.000 1.566 16 I CB 0.000 38.020 38.000 0.034 0.000 1.214 17 V N 5.998 125.950 119.914 0.063 0.000 2.328 17 V HA 0.489 4.560 4.120 -0.082 0.000 0.278 17 V C 0.519 176.651 176.094 0.062 0.000 1.021 17 V CA -0.294 62.041 62.300 0.058 0.000 0.838 17 V CB 0.997 32.854 31.823 0.057 0.000 0.999 17 V HN 0.856 nan 8.190 nan 0.000 0.447 18 E N 1.670 121.900 120.200 0.049 0.000 2.833 18 E HA -0.140 4.161 4.350 -0.082 0.000 0.289 18 E C 0.503 177.135 176.600 0.053 0.000 0.980 18 E CA 0.912 57.341 56.400 0.048 0.000 0.897 18 E CB -1.158 28.576 29.700 0.056 0.000 1.440 18 E HN 0.950 nan 8.360 nan 0.000 0.410 19 G N -0.427 108.400 108.800 0.044 0.000 2.521 19 G HA2 0.648 4.559 3.960 -0.082 0.000 0.323 19 G HA3 0.648 4.559 3.960 -0.082 0.000 0.323 19 G C -0.156 174.756 174.900 0.020 0.000 1.211 19 G CA -0.048 45.074 45.100 0.036 0.000 0.979 19 G HN 0.047 nan 8.290 nan 0.000 0.490 20 S N -0.983 114.724 115.700 0.011 0.000 2.715 20 S HA 0.495 4.916 4.470 -0.082 0.000 0.307 20 S C -1.071 173.524 174.600 -0.008 0.000 1.119 20 S CA -0.610 57.594 58.200 0.006 0.000 0.937 20 S CB 1.575 64.782 63.200 0.012 0.000 1.150 20 S HN 0.543 nan 8.310 nan 0.000 0.521 21 D N 1.782 122.182 120.400 0.000 0.000 2.345 21 D HA 0.483 5.074 4.640 -0.082 0.000 0.247 21 D C 0.084 176.391 176.300 0.011 0.000 1.108 21 D CA -0.030 53.969 54.000 -0.001 0.000 0.894 21 D CB 0.816 41.634 40.800 0.029 0.000 1.203 21 D HN 0.594 nan 8.370 nan 0.000 0.430 22 A N 2.375 125.199 122.820 0.006 0.000 2.445 22 A HA 0.155 4.426 4.320 -0.082 0.000 0.242 22 A C 0.553 178.203 177.584 0.110 0.000 1.075 22 A CA -0.199 51.846 52.037 0.014 0.000 0.777 22 A CB 0.212 19.200 19.000 -0.019 0.000 1.013 22 A HN 0.533 nan 8.150 nan 0.000 0.493 23 E N 0.646 120.847 120.200 0.001 0.000 2.342 23 E HA 0.272 4.573 4.350 -0.082 0.000 0.257 23 E C -0.222 176.292 176.600 -0.144 0.000 1.150 23 E CA -0.658 55.709 56.400 -0.055 0.000 0.926 23 E CB 0.577 30.237 29.700 -0.067 0.000 1.074 23 E HN 0.504 nan 8.360 nan 0.000 0.449 24 I N 1.477 121.905 120.570 -0.235 0.000 2.556 24 I HA 0.032 4.153 4.170 -0.082 0.000 0.284 24 I C 1.391 177.435 176.117 -0.122 0.000 1.114 24 I CA 0.737 61.888 61.300 -0.248 0.000 1.418 24 I CB -0.242 37.641 38.000 -0.196 0.000 1.394 24 I HN 0.902 nan 8.210 nan 0.000 0.552 25 G N 5.400 114.151 108.800 -0.083 0.000 2.168 25 G HA2 -0.327 3.584 3.960 -0.082 0.000 0.257 25 G HA3 -0.327 3.584 3.960 -0.082 0.000 0.257 25 G C 0.918 175.656 174.900 -0.270 0.000 0.997 25 G CA 0.634 45.648 45.100 -0.144 0.000 0.708 25 G HN 0.655 nan 8.290 nan 0.000 0.520 26 M N -0.097 119.335 119.600 -0.279 0.000 2.349 26 M HA 0.230 4.661 4.480 -0.082 0.000 0.266 26 M C 1.330 177.256 176.300 -0.624 0.000 1.076 26 M CA 1.783 56.869 55.300 -0.357 0.000 1.126 26 M CB 0.306 32.761 32.600 -0.242 0.000 1.392 26 M HN 0.483 nan 8.290 nan 0.000 0.440 27 S N 0.460 115.738 115.700 -0.703 0.000 2.440 27 S HA 0.342 4.763 4.470 -0.082 0.000 0.142 27 S C -2.299 171.583 174.600 -1.197 0.000 1.578 27 S CA -1.177 56.297 58.200 -1.211 0.000 1.260 27 S CB 0.584 63.391 63.200 -0.655 0.000 1.407 27 S HN 0.118 nan 8.310 nan 0.000 0.392 28 P HA 0.088 nan 4.420 nan 0.000 0.237 28 P C 0.668 177.782 177.300 -0.310 0.000 1.178 28 P CA 0.385 63.147 63.100 -0.564 0.000 0.766 28 P CB -0.389 31.106 31.700 -0.342 0.000 0.876 29 W N -0.930 120.360 121.300 -0.017 0.000 3.197 29 W HA 0.377 4.993 4.660 -0.073 0.000 0.274 29 W C 0.573 177.124 176.519 0.053 0.000 1.297 29 W CA -0.559 56.789 57.345 0.004 0.000 1.662 29 W CB -1.435 28.016 29.460 -0.015 0.000 1.106 29 W HN -0.147 nan 8.180 nan 0.000 0.663 30 Q N 2.270 122.060 119.800 -0.017 0.000 2.311 30 Q HA 0.304 4.595 4.340 -0.082 0.000 0.272 30 Q C -0.666 175.487 176.000 0.256 0.000 1.012 30 Q CA 0.233 56.109 55.803 0.122 0.000 0.891 30 Q CB 0.914 29.602 28.738 -0.084 0.000 1.201 30 Q HN 0.110 nan 8.270 nan 0.000 0.391 31 V N 5.268 125.374 119.914 0.321 0.000 2.815 31 V HA 0.476 4.547 4.120 -0.082 0.000 0.314 31 V C -0.372 175.952 176.094 0.384 0.000 1.064 31 V CA -0.958 61.530 62.300 0.314 0.000 0.952 31 V CB 1.903 33.871 31.823 0.241 0.000 1.020 31 V HN 0.955 nan 8.190 nan 0.000 0.439 32 M N 4.155 123.891 119.600 0.227 0.000 2.227 32 M HA 0.517 4.948 4.480 -0.082 0.000 0.335 32 M C -1.572 174.821 176.300 0.156 0.000 1.053 32 M CA -0.497 54.882 55.300 0.131 0.000 0.973 32 M CB 1.020 33.512 32.600 -0.180 0.000 1.623 32 M HN 0.477 nan 8.290 nan 0.000 0.434 33 L N 5.973 127.300 121.223 0.173 0.000 2.261 33 L HA 0.402 4.693 4.340 -0.082 0.000 0.289 33 L C -1.344 175.621 176.870 0.159 0.000 1.059 33 L CA -0.135 54.793 54.840 0.146 0.000 0.816 33 L CB 0.524 42.645 42.059 0.103 0.000 1.191 33 L HN 0.714 nan 8.230 nan 0.000 0.431 34 F N 4.221 124.165 119.950 -0.010 0.000 2.482 34 F HA 0.463 4.952 4.527 -0.063 0.000 0.331 34 F C 0.653 176.440 175.800 -0.021 0.000 1.115 34 F CA -0.549 57.433 58.000 -0.029 0.000 0.955 34 F CB 1.419 40.390 39.000 -0.049 0.000 1.136 34 F HN 0.408 nan 8.300 nan 0.000 0.452 35 R N 1.301 121.429 120.500 -0.621 0.000 2.650 35 R HA 0.344 4.635 4.340 -0.082 0.000 0.232 35 R C -0.432 175.655 176.300 -0.355 0.000 1.247 35 R CA -0.407 55.456 56.100 -0.394 0.000 1.061 35 R CB 0.788 30.876 30.300 -0.353 0.000 1.279 35 R HN 0.620 nan 8.270 nan 0.000 0.549 36 S N 1.558 117.209 115.700 -0.081 0.000 2.439 36 S HA 0.275 4.696 4.470 -0.082 0.000 0.282 36 S C -2.080 172.473 174.600 -0.077 0.000 1.170 36 S CA -1.544 56.614 58.200 -0.069 0.000 1.054 36 S CB 0.564 63.742 63.200 -0.037 0.000 0.956 36 S HN 0.293 nan 8.310 nan 0.000 0.490 37 P HA 0.076 nan 4.420 nan 0.000 0.266 37 P C -0.645 176.551 177.300 -0.173 0.000 1.195 37 P CA -0.085 62.957 63.100 -0.097 0.000 0.768 37 P CB 0.287 31.933 31.700 -0.089 0.000 0.838 38 Q N 2.433 122.148 119.800 -0.143 0.000 2.271 38 Q HA 0.124 4.415 4.340 -0.082 0.000 0.273 38 Q C 0.335 176.056 176.000 -0.466 0.000 1.051 38 Q CA 0.589 56.244 55.803 -0.247 0.000 0.901 38 Q CB 0.382 29.208 28.738 0.147 0.000 1.174 38 Q HN 0.614 nan 8.270 nan 0.000 0.385 39 E N 1.399 120.974 120.200 -1.041 0.000 2.388 39 E HA 0.310 4.611 4.350 -0.082 0.000 0.282 39 E C -1.402 174.817 176.600 -0.635 0.000 1.026 39 E CA -0.850 55.187 56.400 -0.605 0.000 0.820 39 E CB 0.737 30.265 29.700 -0.287 0.000 1.226 39 E HN 0.434 nan 8.360 nan 0.000 0.432 40 L N 3.265 124.364 121.223 -0.208 0.000 2.513 40 L HA 0.094 4.385 4.340 -0.082 0.000 0.272 40 L C -0.327 176.508 176.870 -0.058 0.000 1.187 40 L CA -0.145 54.676 54.840 -0.031 0.000 0.895 40 L CB 0.552 42.651 42.059 0.067 0.000 1.147 40 L HN 0.813 nan 8.230 nan 0.000 0.483 41 L N 5.121 126.327 121.223 -0.028 0.000 2.276 41 L HA 0.309 4.600 4.340 -0.082 0.000 0.194 41 L C 0.212 177.111 176.870 0.049 0.000 1.099 41 L CA 1.006 55.838 54.840 -0.012 0.000 0.800 41 L CB 0.437 42.474 42.059 -0.038 0.000 0.994 41 L HN 0.774 nan 8.230 nan 0.000 0.475 42 c N -2.886 115.765 118.600 0.085 0.000 3.272 42 c HA 0.683 5.204 4.570 -0.082 0.000 0.363 42 c C 0.256 174.457 174.090 0.185 0.000 1.514 42 c CA -0.849 55.551 56.329 0.118 0.000 1.185 42 c CB 0.758 43.300 42.510 0.054 0.000 1.716 42 c HN 0.467 nan 8.230 nan 0.000 0.440 43 G N -0.197 108.723 108.800 0.200 0.000 2.511 43 G HA2 0.849 4.760 3.960 -0.082 0.000 0.316 43 G HA3 0.849 4.760 3.960 -0.082 0.000 0.316 43 G C -0.641 174.380 174.900 0.201 0.000 1.210 43 G CA 0.474 45.727 45.100 0.255 0.000 0.969 43 G HN 1.600 nan 8.290 nan 0.000 0.492 44 A N -0.831 122.127 122.820 0.229 0.000 2.467 44 A HA 0.883 5.154 4.320 -0.082 0.000 0.301 44 A C -0.452 177.276 177.584 0.240 0.000 1.126 44 A CA 0.189 52.350 52.037 0.207 0.000 0.632 44 A CB 1.087 20.200 19.000 0.189 0.000 1.331 44 A HN 2.213 nan 8.150 nan 0.000 0.482 45 S N -0.783 115.058 115.700 0.235 0.000 2.541 45 S HA 0.636 5.057 4.470 -0.082 0.000 0.271 45 S C -1.506 173.239 174.600 0.243 0.000 1.133 45 S CA -0.504 57.855 58.200 0.265 0.000 0.876 45 S CB 1.334 64.683 63.200 0.248 0.000 1.105 45 S HN 1.794 nan 8.310 nan 0.000 0.470 46 L N 3.894 125.278 121.223 0.269 0.000 2.260 46 L HA 0.538 4.829 4.340 -0.082 0.000 0.289 46 L C 0.816 177.790 176.870 0.173 0.000 1.057 46 L CA -0.341 54.635 54.840 0.225 0.000 0.811 46 L CB 0.659 42.846 42.059 0.214 0.000 1.184 46 L HN 0.863 nan 8.230 nan 0.000 0.429 47 I N 1.095 121.770 120.570 0.175 0.000 4.057 47 I HA 0.349 4.470 4.170 -0.082 0.000 0.334 47 I C 0.369 176.566 176.117 0.134 0.000 1.308 47 I CA 0.336 61.708 61.300 0.120 0.000 1.125 47 I CB 0.290 38.354 38.000 0.107 0.000 1.034 47 I HN 0.634 nan 8.210 nan 0.000 0.401 48 S N 1.050 116.878 115.700 0.213 0.000 2.694 48 S HA 0.143 4.564 4.470 -0.082 0.000 0.273 48 S C -0.068 174.756 174.600 0.374 0.000 1.180 48 S CA 0.149 58.514 58.200 0.275 0.000 0.864 48 S CB 0.807 64.208 63.200 0.336 0.000 1.198 48 S HN 0.368 nan 8.310 nan 0.000 0.499 49 D N 0.080 120.722 120.400 0.402 0.000 2.347 49 D HA 0.102 4.693 4.640 -0.082 0.000 0.213 49 D C 1.148 177.525 176.300 0.129 0.000 0.985 49 D CA 0.347 54.523 54.000 0.293 0.000 0.879 49 D CB -0.027 40.772 40.800 -0.001 0.000 0.919 49 D HN 0.364 nan 8.370 nan 0.000 0.526 50 R N -1.215 119.340 120.500 0.091 0.000 2.509 50 R HA 0.163 4.454 4.340 -0.082 0.000 0.297 50 R C -0.756 175.356 176.300 -0.313 0.000 0.951 50 R CA -0.173 55.839 56.100 -0.146 0.000 1.103 50 R CB 0.562 30.671 30.300 -0.318 0.000 1.283 50 R HN 0.075 nan 8.270 nan 0.000 0.534 51 W N 0.173 121.531 121.300 0.097 0.000 2.702 51 W HA 0.498 5.109 4.660 -0.082 0.000 0.331 51 W C -0.439 176.143 176.519 0.105 0.000 1.049 51 W CA -0.691 56.707 57.345 0.088 0.000 1.230 51 W CB 1.748 31.243 29.460 0.057 0.000 1.408 51 W HN -0.412 nan 8.180 nan 0.000 0.492 52 V N 4.193 124.335 119.914 0.379 0.000 2.735 52 V HA 0.470 4.541 4.120 -0.082 0.000 0.310 52 V C -1.058 175.207 176.094 0.285 0.000 1.061 52 V CA -1.104 61.364 62.300 0.281 0.000 0.913 52 V CB 1.831 33.780 31.823 0.210 0.000 1.005 52 V HN 0.342 nan 8.190 nan 0.000 0.428 53 L N 3.844 125.212 121.223 0.240 0.000 2.322 53 L HA 0.859 5.150 4.340 -0.082 0.000 0.281 53 L C -0.078 176.909 176.870 0.196 0.000 1.014 53 L CA 0.844 55.817 54.840 0.222 0.000 0.815 53 L CB 1.792 43.971 42.059 0.201 0.000 1.247 53 L HN 0.860 nan 8.230 nan 0.000 0.421 54 T N 2.913 117.573 114.554 0.177 0.000 2.754 54 T HA 0.821 5.121 4.350 -0.082 0.000 0.296 54 T C -1.357 173.392 174.700 0.081 0.000 1.205 54 T CA -0.095 62.078 62.100 0.122 0.000 1.009 54 T CB 1.346 70.270 68.868 0.094 0.000 1.368 54 T HN 0.793 nan 8.240 nan 0.000 0.509 55 A N 0.828 123.645 122.820 -0.004 0.000 2.301 55 A HA 0.709 4.980 4.320 -0.082 0.000 0.298 55 A C 1.462 178.927 177.584 -0.198 0.000 1.185 55 A CA 0.221 52.212 52.037 -0.076 0.000 0.830 55 A CB 0.309 19.243 19.000 -0.109 0.000 1.112 55 A HN 1.164 nan 8.150 nan 0.000 0.508 56 A N 1.674 124.323 122.820 -0.285 0.000 1.940 56 A HA -0.204 4.067 4.320 -0.082 0.000 0.219 56 A C 1.813 179.190 177.584 -0.345 0.000 1.176 56 A CA 1.878 53.636 52.037 -0.466 0.000 0.631 56 A CB -1.083 17.223 19.000 -1.157 0.000 0.814 56 A HN 1.145 nan 8.150 nan 0.000 0.446 57 H N -1.540 117.410 119.070 -0.199 0.000 2.557 57 H HA -0.105 4.402 4.556 -0.082 0.000 0.287 57 H C 1.621 176.976 175.328 0.045 0.000 1.043 57 H CA 1.384 57.474 56.048 0.070 0.000 1.226 57 H CB -0.689 29.179 29.762 0.177 0.000 1.361 57 H HN 0.443 nan 8.280 nan 0.000 0.592 58 c N 0.980 119.353 118.600 -0.378 0.000 2.495 58 c HA 0.241 4.762 4.570 -0.082 0.000 0.275 58 c C 1.494 175.541 174.090 -0.071 0.000 1.392 58 c CA -0.281 55.921 56.329 -0.213 0.000 1.766 58 c CB -0.555 41.834 42.510 -0.201 0.000 1.933 58 c HN 0.344 nan 8.230 nan 0.000 0.519 59 L N 0.276 121.465 121.223 -0.056 0.000 2.365 59 L HA 0.458 4.749 4.340 -0.082 0.000 0.267 59 L C 0.672 177.538 176.870 -0.006 0.000 1.033 59 L CA -0.227 54.600 54.840 -0.022 0.000 0.802 59 L CB 0.751 42.803 42.059 -0.013 0.000 1.267 59 L HN 0.088 nan 8.230 nan 0.000 0.457 60 T N -3.705 110.830 114.554 -0.032 0.000 2.912 60 T HA 0.242 4.543 4.350 -0.082 0.000 0.280 60 T C 0.711 175.392 174.700 -0.032 0.000 0.989 60 T CA -0.674 61.404 62.100 -0.036 0.000 0.995 60 T CB 1.410 70.256 68.868 -0.037 0.000 1.077 60 T HN 0.530 nan 8.240 nan 0.000 0.531 61 E N 0.502 120.678 120.200 -0.040 0.000 2.171 61 E HA -0.153 4.148 4.350 -0.082 0.000 0.197 61 E C 2.069 178.655 176.600 -0.023 0.000 0.997 61 E CA 1.249 57.628 56.400 -0.035 0.000 0.810 61 E CB -0.211 29.458 29.700 -0.051 0.000 0.738 61 E HN 0.507 nan 8.360 nan 0.000 0.467 62 N N 0.966 119.651 118.700 -0.025 0.000 2.120 62 N HA -0.136 4.555 4.740 -0.082 0.000 0.188 62 N C 0.876 176.376 175.510 -0.016 0.000 1.024 62 N CA 1.272 54.310 53.050 -0.020 0.000 0.852 62 N CB -0.231 38.242 38.487 -0.025 0.000 1.003 62 N HN 0.229 nan 8.380 nan 0.000 0.424 63 D N 0.733 121.121 120.400 -0.020 0.000 2.371 63 D HA 0.046 4.637 4.640 -0.082 0.000 0.221 63 D C 0.445 176.734 176.300 -0.018 0.000 0.986 63 D CA 0.490 54.475 54.000 -0.025 0.000 0.899 63 D CB 0.187 40.967 40.800 -0.033 0.000 0.902 63 D HN 0.300 nan 8.370 nan 0.000 0.530 64 L N -0.608 120.615 121.223 0.000 0.000 2.376 64 L HA 0.461 4.752 4.340 -0.082 0.000 0.258 64 L C -0.794 176.109 176.870 0.055 0.000 1.013 64 L CA -1.118 53.737 54.840 0.025 0.000 0.822 64 L CB 1.721 43.794 42.059 0.024 0.000 1.388 64 L HN -0.341 nan 8.230 nan 0.000 0.413 65 L N 1.293 122.581 121.223 0.109 0.000 2.330 65 L HA 0.710 5.001 4.340 -0.082 0.000 0.271 65 L C -0.431 176.521 176.870 0.136 0.000 1.013 65 L CA -0.643 54.272 54.840 0.125 0.000 0.816 65 L CB 2.138 44.304 42.059 0.179 0.000 1.287 65 L HN 0.342 nan 8.230 nan 0.000 0.435 66 V N 2.989 122.959 119.914 0.093 0.000 2.487 66 V HA 0.551 4.622 4.120 -0.082 0.000 0.298 66 V C -0.458 175.673 176.094 0.063 0.000 1.028 66 V CA -0.712 61.644 62.300 0.093 0.000 0.860 66 V CB 2.061 33.937 31.823 0.088 0.000 0.991 66 V HN 0.659 nan 8.190 nan 0.000 0.427 67 R N 6.189 126.716 120.500 0.046 0.000 2.337 67 R HA 0.662 4.953 4.340 -0.082 0.000 0.319 67 R C -1.149 175.179 176.300 0.047 0.000 0.954 67 R CA -0.437 55.661 56.100 -0.003 0.000 0.840 67 R CB 1.684 31.907 30.300 -0.127 0.000 1.164 67 R HN 0.568 nan 8.270 nan 0.000 0.472 68 I N 0.630 121.241 120.570 0.069 0.000 2.493 68 I HA 0.440 4.560 4.170 -0.082 0.000 0.298 68 I C 1.036 177.212 176.117 0.099 0.000 0.998 68 I CA -0.539 60.829 61.300 0.113 0.000 1.137 68 I CB 2.016 40.099 38.000 0.139 0.000 1.310 68 I HN 0.873 nan 8.210 nan 0.000 0.445 69 G N 3.300 112.179 108.800 0.131 0.000 2.132 69 G HA2 -0.211 3.700 3.960 -0.082 0.000 0.228 69 G HA3 -0.211 3.700 3.960 -0.082 0.000 0.228 69 G C 0.095 175.047 174.900 0.086 0.000 1.000 69 G CA -0.424 44.753 45.100 0.128 0.000 0.693 69 G HN 0.591 nan 8.290 nan 0.000 0.515 70 K N -1.145 119.340 120.400 0.143 0.000 2.154 70 K HA 0.539 4.810 4.320 -0.082 0.000 0.264 70 K C 0.784 177.605 176.600 0.368 0.000 1.008 70 K CA -0.187 56.193 56.287 0.155 0.000 0.937 70 K CB 1.072 33.578 32.500 0.010 0.000 1.002 70 K HN 0.381 nan 8.250 nan 0.000 0.469 71 H N -0.349 118.831 119.070 0.184 0.000 1.920 71 H HA 0.106 4.602 4.556 -0.101 0.000 0.186 71 H C -0.009 175.493 175.328 0.289 0.000 0.924 71 H CA 0.196 56.367 56.048 0.206 0.000 1.039 71 H CB 0.262 30.047 29.762 0.039 0.000 1.126 71 H HN 0.485 nan 8.280 nan 0.000 0.379 72 S N 1.215 116.965 115.700 0.085 0.000 2.549 72 S HA 0.026 4.446 4.470 -0.082 0.000 0.286 72 S C 1.526 176.085 174.600 -0.069 0.000 1.314 72 S CA -0.014 58.189 58.200 0.005 0.000 1.062 72 S CB 0.522 63.709 63.200 -0.022 0.000 0.865 72 S HN 0.531 nan 8.310 nan 0.000 0.498 73 R N 2.831 123.291 120.500 -0.067 0.000 2.066 73 R HA -0.062 4.229 4.340 -0.082 0.000 0.232 73 R C 1.778 177.907 176.300 -0.284 0.000 1.131 73 R CA 1.992 57.898 56.100 -0.323 0.000 0.955 73 R CB -0.724 29.597 30.300 0.036 0.000 0.851 73 R HN 0.677 nan 8.270 nan 0.000 0.432 74 T N -0.117 114.361 114.554 -0.126 0.000 3.014 74 T HA 0.197 4.498 4.350 -0.082 0.000 0.250 74 T C 0.048 174.706 174.700 -0.069 0.000 1.060 74 T CA -0.066 61.989 62.100 -0.075 0.000 1.040 74 T CB 0.248 69.105 68.868 -0.018 0.000 0.971 74 T HN 0.168 nan 8.240 nan 0.000 0.497 75 R N 0.243 120.697 120.500 -0.076 0.000 2.500 75 R HA 0.471 4.762 4.340 -0.082 0.000 0.277 75 R C -0.247 176.014 176.300 -0.064 0.000 1.026 75 R CA -0.676 55.395 56.100 -0.049 0.000 1.058 75 R CB 0.686 30.962 30.300 -0.040 0.000 1.078 75 R HN 0.168 nan 8.270 nan 0.000 0.509 76 Y N 1.073 121.295 120.300 -0.130 0.000 2.823 76 Y HA 0.082 4.605 4.550 -0.045 0.000 0.490 76 Y C 1.380 177.211 175.900 -0.115 0.000 1.448 76 Y CA 0.417 58.431 58.100 -0.144 0.000 2.123 76 Y CB 0.323 38.709 38.460 -0.123 0.000 1.805 76 Y HN 0.514 nan 8.280 nan 0.000 0.665 77 R N -1.206 118.881 120.500 -0.687 0.000 4.126 77 R HA 0.252 4.543 4.340 -0.082 0.000 0.128 77 R C -0.008 176.101 176.300 -0.319 0.000 0.687 77 R CA 0.586 56.378 56.100 -0.513 0.000 1.049 77 R CB -0.033 30.166 30.300 -0.169 0.000 1.559 77 R HN 0.698 nan 8.270 nan 0.000 0.455 78 N N 0.548 119.117 118.700 -0.219 0.000 2.338 78 N HA 0.206 4.897 4.740 -0.082 0.000 0.251 78 N C 0.280 175.713 175.510 -0.128 0.000 1.199 78 N CA -0.148 52.825 53.050 -0.129 0.000 0.879 78 N CB 1.073 39.525 38.487 -0.058 0.000 1.159 78 N HN 0.153 nan 8.380 nan 0.000 0.514 79 I N 0.170 120.608 120.570 -0.220 0.000 2.962 79 I HA 0.048 4.169 4.170 -0.082 0.000 0.246 79 I C 1.200 177.229 176.117 -0.146 0.000 1.091 79 I CA 0.544 61.684 61.300 -0.266 0.000 1.469 79 I CB -1.069 36.639 38.000 -0.487 0.000 1.324 79 I HN 0.239 nan 8.210 nan 0.000 0.461 80 E N 2.900 122.980 120.200 -0.200 0.000 2.373 80 E HA 0.231 4.532 4.350 -0.082 0.000 0.263 80 E C -0.741 175.830 176.600 -0.048 0.000 1.073 80 E CA -0.353 55.978 56.400 -0.115 0.000 0.894 80 E CB 1.054 30.653 29.700 -0.168 0.000 1.008 80 E HN -0.019 nan 8.360 nan 0.000 0.420 81 K N 2.569 122.979 120.400 0.017 0.000 2.345 81 K HA 0.472 4.742 4.320 -0.082 0.000 0.255 81 K C -1.105 175.525 176.600 0.051 0.000 0.934 81 K CA -0.453 55.863 56.287 0.049 0.000 0.801 81 K CB 1.539 34.077 32.500 0.064 0.000 1.137 81 K HN 0.529 nan 8.250 nan 0.000 0.424 82 I N 2.004 122.607 120.570 0.056 0.000 2.460 82 I HA 0.461 4.582 4.170 -0.082 0.000 0.298 82 I C -0.384 175.751 176.117 0.031 0.000 0.989 82 I CA -0.605 60.717 61.300 0.036 0.000 1.173 82 I CB 2.026 40.040 38.000 0.022 0.000 1.338 82 I HN 0.532 nan 8.210 nan 0.000 0.456 83 S N 5.753 121.472 115.700 0.031 0.000 2.627 83 S HA 0.652 5.073 4.470 -0.082 0.000 0.283 83 S C -0.603 174.009 174.600 0.021 0.000 1.127 83 S CA -1.089 57.124 58.200 0.022 0.000 0.863 83 S CB 2.124 65.334 63.200 0.017 0.000 1.121 83 S HN 0.408 nan 8.310 nan 0.000 0.479 84 M N 1.866 121.469 119.600 0.005 0.000 2.277 84 M HA 0.436 4.867 4.480 -0.082 0.000 0.350 84 M C -0.969 175.322 176.300 -0.015 0.000 1.180 84 M CA -0.368 54.931 55.300 -0.003 0.000 1.103 84 M CB 0.453 33.047 32.600 -0.010 0.000 1.577 84 M HN 0.481 nan 8.290 nan 0.000 0.459 85 L N 1.563 122.778 121.223 -0.014 0.000 2.334 85 L HA 0.248 4.539 4.340 -0.082 0.000 0.277 85 L C 1.295 178.137 176.870 -0.048 0.000 1.075 85 L CA -0.090 54.733 54.840 -0.028 0.000 0.804 85 L CB 1.197 43.251 42.059 -0.009 0.000 1.174 85 L HN 0.833 nan 8.230 nan 0.000 0.438 86 E N 1.428 121.585 120.200 -0.071 0.000 2.075 86 E HA -0.022 4.279 4.350 -0.082 0.000 0.190 86 E C -0.010 176.539 176.600 -0.085 0.000 0.969 86 E CA 0.665 57.020 56.400 -0.075 0.000 0.815 86 E CB 0.633 30.279 29.700 -0.091 0.000 0.776 86 E HN 0.392 nan 8.360 nan 0.000 0.457 87 K N -0.118 120.222 120.400 -0.100 0.000 2.551 87 K HA 0.406 4.677 4.320 -0.082 0.000 0.269 87 K C -1.865 174.620 176.600 -0.193 0.000 0.949 87 K CA -0.447 55.721 56.287 -0.198 0.000 0.849 87 K CB 1.276 33.612 32.500 -0.273 0.000 1.411 87 K HN -0.014 nan 8.250 nan 0.000 0.432 88 I N 3.341 123.726 120.570 -0.309 0.000 2.530 88 I HA 0.458 4.579 4.170 -0.082 0.000 0.297 88 I C -1.066 174.878 176.117 -0.288 0.000 1.011 88 I CA -1.030 60.188 61.300 -0.137 0.000 1.107 88 I CB 1.405 39.376 38.000 -0.048 0.000 1.285 88 I HN 0.545 nan 8.210 nan 0.000 0.436 89 Y N 5.738 126.125 120.300 0.145 0.000 2.354 89 Y HA 0.529 5.030 4.550 -0.083 0.000 0.330 89 Y C -0.273 175.849 175.900 0.370 0.000 1.011 89 Y CA -0.628 57.596 58.100 0.208 0.000 1.099 89 Y CB 1.362 39.917 38.460 0.159 0.000 1.179 89 Y HN 0.255 nan 8.280 nan 0.000 0.442 90 I N 3.004 123.829 120.570 0.426 0.000 2.437 90 I HA 0.203 4.324 4.170 -0.082 0.000 0.298 90 I C 0.341 176.564 176.117 0.176 0.000 0.984 90 I CA -1.047 60.423 61.300 0.283 0.000 1.214 90 I CB 1.031 39.133 38.000 0.170 0.000 1.365 90 I HN 0.625 nan 8.210 nan 0.000 0.469 91 H N 7.841 126.687 119.070 -0.374 0.000 3.125 91 H HA 0.014 4.520 4.556 -0.082 0.000 0.310 91 H C -1.686 173.549 175.328 -0.156 0.000 0.980 91 H CA -0.917 54.683 56.048 -0.747 0.000 1.422 91 H CB 1.226 30.504 29.762 -0.807 0.000 1.432 91 H HN 0.330 nan 8.280 nan 0.000 0.577 92 P HA -0.130 nan 4.420 nan 0.000 0.219 92 P C 0.753 178.173 177.300 0.200 0.000 1.146 92 P CA 1.272 64.427 63.100 0.090 0.000 0.808 92 P CB 0.299 32.020 31.700 0.034 0.000 0.779 93 R N -1.677 119.066 120.500 0.405 0.000 2.507 93 R HA 0.125 4.416 4.340 -0.082 0.000 0.298 93 R C 0.240 176.591 176.300 0.084 0.000 0.999 93 R CA -0.710 55.521 56.100 0.218 0.000 1.082 93 R CB -0.612 29.809 30.300 0.202 0.000 1.246 93 R HN 0.223 nan 8.270 nan 0.000 0.553 94 Y N 2.326 122.638 120.300 0.020 0.000 2.721 94 Y HA -0.045 4.456 4.550 -0.081 0.000 0.329 94 Y C 0.106 175.991 175.900 -0.025 0.000 1.211 94 Y CA -0.541 57.546 58.100 -0.020 0.000 1.512 94 Y CB 0.154 38.662 38.460 0.080 0.000 1.249 94 Y HN -0.121 nan 8.280 nan 0.000 0.549 95 N N 8.548 127.100 118.700 -0.247 0.000 2.949 95 N HA 0.032 4.723 4.740 -0.082 0.000 0.243 95 N C -0.187 174.972 175.510 -0.584 0.000 1.113 95 N CA -0.586 52.195 53.050 -0.448 0.000 0.980 95 N CB -0.282 38.038 38.487 -0.279 0.000 1.256 95 N HN 0.813 nan 8.380 nan 0.000 0.508 96 W N 3.752 124.541 121.300 -0.851 0.000 2.888 96 W HA 0.137 4.748 4.660 -0.081 0.000 0.412 96 W C 0.949 177.266 176.519 -0.337 0.000 0.916 96 W CA -0.444 56.500 57.345 -0.669 0.000 2.070 96 W CB -0.585 28.470 29.460 -0.676 0.000 0.838 96 W HN 0.501 nan 8.180 nan 0.000 0.717 97 E N 3.300 123.296 120.200 -0.339 0.000 2.114 97 E HA -0.320 3.981 4.350 -0.082 0.000 0.199 97 E C 0.655 177.083 176.600 -0.286 0.000 1.008 97 E CA 2.219 58.461 56.400 -0.264 0.000 0.810 97 E CB -0.347 29.214 29.700 -0.232 0.000 0.739 97 E HN 0.447 nan 8.360 nan 0.000 0.456 98 N N -0.566 117.955 118.700 -0.297 0.000 2.301 98 N HA 0.043 4.734 4.740 -0.082 0.000 0.247 98 N C 0.067 175.330 175.510 -0.411 0.000 1.347 98 N CA -0.032 52.769 53.050 -0.416 0.000 0.844 98 N CB 0.187 38.479 38.487 -0.325 0.000 1.332 98 N HN 0.116 nan 8.380 nan 0.000 0.494 99 L N 0.325 121.414 121.223 -0.223 0.000 4.232 99 L HA -0.212 4.079 4.340 -0.082 0.000 0.415 99 L C -0.461 176.496 176.870 0.144 0.000 1.168 99 L CA 0.455 55.316 54.840 0.036 0.000 0.966 99 L CB -2.079 39.983 42.059 0.005 0.000 2.052 99 L HN 0.394 nan 8.230 nan 0.000 0.887 100 D N 0.898 121.318 120.400 0.034 0.000 2.493 100 D HA 0.265 4.856 4.640 -0.082 0.000 0.240 100 D C 0.939 177.279 176.300 0.067 0.000 1.142 100 D CA 0.524 54.547 54.000 0.038 0.000 0.872 100 D CB 0.318 41.090 40.800 -0.047 0.000 1.173 100 D HN 0.273 nan 8.370 nan 0.000 0.467 101 R N 1.474 121.980 120.500 0.011 0.000 3.423 101 R HA -0.207 4.084 4.340 -0.082 0.000 0.271 101 R C -0.740 175.564 176.300 0.007 0.000 1.093 101 R CA 0.546 56.581 56.100 -0.109 0.000 0.730 101 R CB -1.748 28.263 30.300 -0.481 0.000 1.190 101 R HN 0.420 nan 8.270 nan 0.000 0.437 102 D N 1.355 121.810 120.400 0.093 0.000 2.498 102 D HA 0.327 4.918 4.640 -0.082 0.000 0.229 102 D C -0.139 176.137 176.300 -0.039 0.000 1.188 102 D CA 0.293 54.313 54.000 0.032 0.000 1.028 102 D CB 0.151 41.091 40.800 0.233 0.000 1.087 102 D HN 0.398 nan 8.370 nan 0.000 0.510 103 I N 0.945 121.429 120.570 -0.142 0.000 2.841 103 I HA 0.665 4.786 4.170 -0.082 0.000 0.298 103 I C -1.976 174.143 176.117 0.003 0.000 1.304 103 I CA -0.613 60.681 61.300 -0.011 0.000 1.019 103 I CB 1.774 39.813 38.000 0.066 0.000 1.282 103 I HN 0.276 nan 8.210 nan 0.000 0.432 104 A N 6.944 129.875 122.820 0.185 0.000 2.566 104 A HA 0.720 4.991 4.320 -0.082 0.000 0.297 104 A C -2.151 175.658 177.584 0.375 0.000 1.059 104 A CA -0.513 51.709 52.037 0.308 0.000 0.691 104 A CB 1.550 20.631 19.000 0.136 0.000 1.282 104 A HN 0.609 nan 8.150 nan 0.000 0.401 105 L N 1.615 123.124 121.223 0.476 0.000 2.331 105 L HA 0.746 5.037 4.340 -0.082 0.000 0.275 105 L C -0.494 176.656 176.870 0.467 0.000 1.022 105 L CA -0.487 54.602 54.840 0.414 0.000 0.812 105 L CB 1.859 44.059 42.059 0.234 0.000 1.257 105 L HN 0.812 nan 8.230 nan 0.000 0.435 106 M N 3.365 123.231 119.600 0.443 0.000 2.267 106 M HA 0.377 4.808 4.480 -0.082 0.000 0.289 106 M C -0.962 175.446 176.300 0.181 0.000 1.043 106 M CA -0.674 54.801 55.300 0.292 0.000 0.928 106 M CB 2.278 34.981 32.600 0.171 0.000 1.613 106 M HN 0.366 nan 8.290 nan 0.000 0.450 107 K N 4.201 124.570 120.400 -0.052 0.000 2.240 107 K HA 0.724 4.995 4.320 -0.082 0.000 0.271 107 K C -1.312 175.101 176.600 -0.311 0.000 1.018 107 K CA -0.575 55.347 56.287 -0.608 0.000 0.874 107 K CB 1.133 32.936 32.500 -1.162 0.000 1.098 107 K HN 0.757 nan 8.250 nan 0.000 0.458 108 L N 3.773 124.816 121.223 -0.300 0.000 2.436 108 L HA 0.165 4.456 4.340 -0.082 0.000 0.265 108 L C 1.482 178.264 176.870 -0.147 0.000 1.168 108 L CA -0.646 54.104 54.840 -0.150 0.000 0.815 108 L CB 0.569 42.570 42.059 -0.097 0.000 1.109 108 L HN 0.784 nan 8.230 nan 0.000 0.462 109 K N 1.182 121.529 120.400 -0.088 0.000 2.097 109 K HA -0.044 4.226 4.320 -0.082 0.000 0.206 109 K C -0.058 176.500 176.600 -0.071 0.000 1.049 109 K CA 1.386 57.630 56.287 -0.073 0.000 0.933 109 K CB 0.096 32.568 32.500 -0.047 0.000 0.717 109 K HN 0.540 nan 8.250 nan 0.000 0.442 110 K N 0.855 121.218 120.400 -0.063 0.000 2.468 110 K HA 0.325 4.596 4.320 -0.082 0.000 0.252 110 K C -2.818 173.748 176.600 -0.057 0.000 0.932 110 K CA -2.141 54.112 56.287 -0.055 0.000 0.794 110 K CB 1.877 34.354 32.500 -0.038 0.000 1.241 110 K HN -0.196 nan 8.250 nan 0.000 0.428 111 P HA -0.011 nan 4.420 nan 0.000 0.266 111 P C -0.277 176.984 177.300 -0.066 0.000 1.195 111 P CA -0.385 62.676 63.100 -0.065 0.000 0.768 111 P CB 0.650 32.302 31.700 -0.080 0.000 0.838 112 V N 2.410 122.300 119.914 -0.041 0.000 2.863 112 V HA 0.578 4.649 4.120 -0.082 0.000 0.307 112 V C -0.033 175.941 176.094 -0.200 0.000 1.061 112 V CA -0.622 61.662 62.300 -0.027 0.000 1.024 112 V CB 1.193 33.073 31.823 0.094 0.000 1.049 112 V HN 0.731 nan 8.190 nan 0.000 0.471 113 A N 5.184 127.921 122.820 -0.139 0.000 2.290 113 A HA 0.733 5.004 4.320 -0.082 0.000 0.310 113 A C -0.581 176.980 177.584 -0.039 0.000 1.202 113 A CA -0.480 51.412 52.037 -0.242 0.000 0.837 113 A CB 0.221 19.154 19.000 -0.112 0.000 1.139 113 A HN 0.631 nan 8.150 nan 0.000 0.509 114 F N 1.584 121.556 119.950 0.037 0.000 2.490 114 F HA 0.511 4.987 4.527 -0.085 0.000 0.336 114 F C 1.354 177.188 175.800 0.057 0.000 1.178 114 F CA 0.204 58.236 58.000 0.054 0.000 1.301 114 F CB 0.626 39.662 39.000 0.059 0.000 1.175 114 F HN 0.782 nan 8.300 nan 0.000 0.593 115 S N -0.714 115.161 115.700 0.292 0.000 2.724 115 S HA 0.310 4.731 4.470 -0.082 0.000 0.278 115 S C -0.064 174.513 174.600 -0.038 0.000 1.190 115 S CA -0.746 57.517 58.200 0.105 0.000 0.860 115 S CB 1.035 64.315 63.200 0.134 0.000 1.206 115 S HN 0.329 nan 8.310 nan 0.000 0.507 116 D N 0.029 120.243 120.400 -0.310 0.000 2.264 116 D HA 0.079 4.670 4.640 -0.082 0.000 0.208 116 D C 0.788 176.732 176.300 -0.594 0.000 0.966 116 D CA 1.461 55.136 54.000 -0.541 0.000 0.864 116 D CB -0.291 39.975 40.800 -0.891 0.000 0.933 116 D HN 0.591 nan 8.370 nan 0.000 0.499 117 Y N -0.572 119.724 120.300 -0.008 0.000 2.442 117 Y HA 0.350 4.874 4.550 -0.043 0.000 0.250 117 Y C 0.737 176.626 175.900 -0.018 0.000 1.113 117 Y CA -0.205 57.872 58.100 -0.038 0.000 1.273 117 Y CB 0.679 39.122 38.460 -0.029 0.000 1.138 117 Y HN -0.183 nan 8.280 nan 0.000 0.522 118 I N 0.594 121.244 120.570 0.134 0.000 2.448 118 I HA 0.343 4.464 4.170 -0.082 0.000 0.281 118 I C -1.249 174.931 176.117 0.105 0.000 1.027 118 I CA -0.483 60.910 61.300 0.155 0.000 1.111 118 I CB 1.323 39.473 38.000 0.251 0.000 1.236 118 I HN 0.048 nan 8.210 nan 0.000 0.452 119 H N 6.963 125.950 119.070 -0.139 0.000 3.029 119 H HA 0.442 4.947 4.556 -0.084 0.000 0.358 119 H C -2.871 172.370 175.328 -0.145 0.000 1.129 119 H CA -1.154 54.683 56.048 -0.353 0.000 1.230 119 H CB 3.081 32.733 29.762 -0.183 0.000 1.827 119 H HN 0.216 nan 8.280 nan 0.000 0.530 120 P HA 0.057 nan 4.420 nan 0.000 0.272 120 P C -0.675 176.674 177.300 0.081 0.000 1.230 120 P CA -0.269 62.735 63.100 -0.161 0.000 0.788 120 P CB 1.139 32.661 31.700 -0.297 0.000 0.949 121 V N 1.572 121.453 119.914 -0.055 0.000 2.966 121 V HA 0.321 4.392 4.120 -0.082 0.000 0.317 121 V C -0.273 175.646 176.094 -0.293 0.000 1.070 121 V CA -0.522 61.486 62.300 -0.486 0.000 1.008 121 V CB 1.489 32.710 31.823 -1.003 0.000 1.070 121 V HN 0.665 nan 8.190 nan 0.000 0.457 122 C N 4.612 123.684 119.300 -0.380 0.000 2.398 122 C HA 0.547 4.958 4.460 -0.082 0.000 0.364 122 C C 0.075 175.034 174.990 -0.051 0.000 1.219 122 C CA -0.905 57.948 59.018 -0.275 0.000 2.312 122 C CB 0.362 27.703 27.740 -0.665 0.000 2.428 122 C HN 0.713 nan 8.230 nan 0.000 0.564 123 L N 3.879 125.165 121.223 0.104 0.000 2.307 123 L HA 0.382 4.673 4.340 -0.082 0.000 0.282 123 L C -1.969 175.124 176.870 0.371 0.000 1.051 123 L CA -1.355 53.612 54.840 0.211 0.000 0.804 123 L CB 1.007 43.152 42.059 0.144 0.000 1.197 123 L HN 0.409 nan 8.230 nan 0.000 0.431 124 P HA 0.090 nan 4.420 nan 0.000 0.272 124 P C -1.454 175.929 177.300 0.139 0.000 1.230 124 P CA -0.375 62.810 63.100 0.142 0.000 0.788 124 P CB 0.548 32.293 31.700 0.075 0.000 0.949 125 D N 0.821 121.157 120.400 -0.107 0.000 2.272 125 D HA 0.205 4.796 4.640 -0.082 0.000 0.247 125 D C 1.013 176.979 176.300 -0.556 0.000 0.990 125 D CA -0.812 53.127 54.000 -0.102 0.000 0.931 125 D CB 1.632 42.390 40.800 -0.071 0.000 1.195 125 D HN 0.209 nan 8.370 nan 0.000 0.477 126 R N 0.293 120.435 120.500 -0.598 0.000 2.140 126 R HA -0.257 4.034 4.340 -0.082 0.000 0.250 126 R C 1.374 177.334 176.300 -0.568 0.000 1.150 126 R CA 2.194 57.764 56.100 -0.884 0.000 0.966 126 R CB -0.018 30.189 30.300 -0.155 0.000 0.869 126 R HN 0.423 nan 8.270 nan 0.000 0.445 127 E N -0.348 119.645 120.200 -0.345 0.000 2.107 127 E HA -0.026 4.274 4.350 -0.082 0.000 0.191 127 E C 0.480 176.905 176.600 -0.291 0.000 0.982 127 E CA 0.904 57.153 56.400 -0.252 0.000 0.809 127 E CB -0.557 29.040 29.700 -0.171 0.000 0.756 127 E HN 0.135 nan 8.360 nan 0.000 0.459 128 T N 1.798 116.126 114.554 -0.377 0.000 2.769 128 T HA 0.302 4.603 4.350 -0.082 0.000 0.293 128 T C 0.956 175.428 174.700 -0.381 0.000 0.931 128 T CA 0.308 62.147 62.100 -0.435 0.000 1.139 128 T CB 0.070 68.508 68.868 -0.715 0.000 0.881 128 T HN 0.221 nan 8.240 nan 0.000 0.532 129 L N 2.173 123.336 121.223 -0.101 0.000 1.988 129 L HA -0.129 4.162 4.340 -0.082 0.000 0.490 129 L C 0.791 177.595 176.870 -0.110 0.000 0.728 129 L CA 0.299 55.144 54.840 0.008 0.000 3.008 129 L CB -1.079 40.964 42.059 -0.027 0.000 0.828 129 L HN 0.500 nan 8.230 nan 0.000 0.711 130 L N 3.084 124.172 121.223 -0.225 0.000 2.388 130 L HA 0.112 4.403 4.340 -0.082 0.000 0.252 130 L C 0.146 176.788 176.870 -0.381 0.000 1.357 130 L CA 0.876 55.517 54.840 -0.330 0.000 1.214 130 L CB -0.185 41.677 42.059 -0.328 0.000 1.392 130 L HN 0.253 nan 8.230 nan 0.000 0.432 131 Q N 1.523 121.011 119.800 -0.521 0.000 2.347 131 Q HA 0.492 4.782 4.340 -0.082 0.000 0.271 131 Q C -0.256 175.455 176.000 -0.483 0.000 1.064 131 Q CA -0.812 54.601 55.803 -0.650 0.000 0.800 131 Q CB 2.666 30.674 28.738 -1.218 0.000 1.304 131 Q HN 0.538 nan 8.270 nan 0.000 0.438 132 A N 0.816 123.450 122.820 -0.310 0.000 2.565 132 A HA 0.367 4.638 4.320 -0.082 0.000 0.237 132 A C 1.251 178.782 177.584 -0.088 0.000 1.053 132 A CA 1.368 53.299 52.037 -0.175 0.000 0.755 132 A CB -0.585 18.335 19.000 -0.133 0.000 0.980 132 A HN 1.091 nan 8.150 nan 0.000 0.506 133 G N 0.670 109.466 108.800 -0.006 0.000 2.299 133 G HA2 -0.244 3.667 3.960 -0.082 0.000 0.237 133 G HA3 -0.244 3.667 3.960 -0.082 0.000 0.237 133 G C 0.165 175.210 174.900 0.241 0.000 1.027 133 G CA 0.440 45.602 45.100 0.103 0.000 0.619 133 G HN 0.845 nan 8.290 nan 0.000 0.513 134 Y N 1.915 122.181 120.300 -0.057 0.000 2.425 134 Y HA 0.532 5.032 4.550 -0.082 0.000 0.331 134 Y C 1.157 177.040 175.900 -0.029 0.000 1.157 134 Y CA -0.653 57.416 58.100 -0.052 0.000 1.372 134 Y CB 0.516 38.932 38.460 -0.074 0.000 1.253 134 Y HN 0.172 nan 8.280 nan 0.000 0.536 135 K N 1.522 121.974 120.400 0.086 0.000 2.143 135 K HA 0.630 4.901 4.320 -0.082 0.000 0.272 135 K C 0.385 176.982 176.600 -0.004 0.000 1.001 135 K CA -0.388 55.923 56.287 0.040 0.000 0.915 135 K CB 1.169 33.673 32.500 0.007 0.000 1.047 135 K HN 0.861 nan 8.250 nan 0.000 0.458 136 G N 1.054 109.800 108.800 -0.090 0.000 2.714 136 G HA2 0.568 4.479 3.960 -0.082 0.000 0.292 136 G HA3 0.568 4.479 3.960 -0.082 0.000 0.292 136 G C -1.433 173.157 174.900 -0.517 0.000 1.308 136 G CA -0.667 44.065 45.100 -0.613 0.000 0.964 136 G HN 0.507 nan 8.290 nan 0.000 0.484 137 R N -0.475 119.679 120.500 -0.577 0.000 2.561 137 R HA 0.638 4.928 4.340 -0.082 0.000 0.297 137 R C -1.416 174.748 176.300 -0.228 0.000 0.969 137 R CA -0.431 55.533 56.100 -0.226 0.000 0.879 137 R CB 2.089 32.372 30.300 -0.028 0.000 1.178 137 R HN 0.363 nan 8.270 nan 0.000 0.445 138 V N 2.510 122.396 119.914 -0.047 0.000 2.715 138 V HA 0.612 4.683 4.120 -0.082 0.000 0.310 138 V C -0.162 175.952 176.094 0.034 0.000 1.054 138 V CA -0.731 61.618 62.300 0.082 0.000 0.928 138 V CB 1.903 33.876 31.823 0.250 0.000 1.007 138 V HN 1.008 nan 8.190 nan 0.000 0.437 139 T N -0.378 114.193 114.554 0.028 0.000 2.896 139 T HA 0.973 5.274 4.350 -0.082 0.000 0.297 139 T C -0.211 174.420 174.700 -0.114 0.000 1.108 139 T CA -0.328 61.718 62.100 -0.090 0.000 1.004 139 T CB 2.099 70.866 68.868 -0.169 0.000 1.159 139 T HN 1.752 nan 8.240 nan 0.000 0.499 140 G N -0.555 108.079 108.800 -0.277 0.000 2.339 140 G HA2 0.324 4.235 3.960 -0.082 0.000 0.302 140 G HA3 0.324 4.235 3.960 -0.082 0.000 0.302 140 G C -1.067 173.683 174.900 -0.251 0.000 1.425 140 G CA -0.848 44.108 45.100 -0.241 0.000 0.899 140 G HN 0.682 nan 8.290 nan 0.000 0.619 141 W N 1.199 122.525 121.300 0.043 0.000 3.330 141 W HA 0.355 4.966 4.660 -0.082 0.000 0.348 141 W C 1.271 177.815 176.519 0.040 0.000 1.205 141 W CA 0.024 57.386 57.345 0.029 0.000 1.841 141 W CB 0.509 29.988 29.460 0.032 0.000 1.084 141 W HN 0.847 nan 8.180 nan 0.000 0.665 142 G N 1.387 110.315 108.800 0.214 0.000 2.631 142 G HA2 -0.078 3.833 3.960 -0.082 0.000 0.271 142 G HA3 -0.078 3.833 3.960 -0.082 0.000 0.271 142 G C 0.191 175.160 174.900 0.115 0.000 1.302 142 G CA -0.433 44.759 45.100 0.154 0.000 1.002 142 G HN -0.095 nan 8.290 nan 0.000 0.519 143 N N -0.431 118.327 118.700 0.095 0.000 2.412 143 N HA 0.016 4.707 4.740 -0.082 0.000 0.258 143 N C 1.486 177.035 175.510 0.065 0.000 1.236 143 N CA -0.062 53.033 53.050 0.075 0.000 0.882 143 N CB 1.186 39.713 38.487 0.066 0.000 1.066 143 N HN 0.345 nan 8.380 nan 0.000 0.465 144 L N 1.151 122.408 121.223 0.057 0.000 2.240 144 L HA 0.062 4.353 4.340 -0.082 0.000 0.211 144 L C 0.915 177.811 176.870 0.043 0.000 1.106 144 L CA 1.002 55.870 54.840 0.048 0.000 0.793 144 L CB 0.037 42.122 42.059 0.043 0.000 0.927 144 L HN 0.364 nan 8.230 nan 0.000 0.446 145 K N -0.623 119.802 120.400 0.042 0.000 2.469 145 K HA 0.124 4.394 4.320 -0.082 0.000 0.254 145 K C 0.233 176.856 176.600 0.039 0.000 0.939 145 K CA -0.387 55.922 56.287 0.037 0.000 0.812 145 K CB 2.643 35.162 32.500 0.031 0.000 1.301 145 K HN -0.187 nan 8.250 nan 0.000 0.433 146 E N 0.421 120.642 120.200 0.036 0.000 2.118 146 E HA -0.142 4.159 4.350 -0.082 0.000 0.195 146 E C 0.212 176.831 176.600 0.032 0.000 0.992 146 E CA 1.355 57.776 56.400 0.035 0.000 0.804 146 E CB 0.397 30.116 29.700 0.031 0.000 0.741 146 E HN 0.480 nan 8.360 nan 0.000 0.458 151 Q N 1.360 121.194 119.800 0.055 0.000 2.340 151 Q HA 0.597 4.887 4.340 -0.082 0.000 0.268 151 Q C -2.905 173.140 176.000 0.076 0.000 1.031 151 Q CA -1.991 53.857 55.803 0.076 0.000 0.804 151 Q CB 2.866 31.648 28.738 0.073 0.000 1.286 151 Q HN 0.301 nan 8.270 nan 0.000 0.448 152 P HA 0.022 nan 4.420 nan 0.000 0.272 152 P C 0.229 177.585 177.300 0.094 0.000 1.240 152 P CA -0.274 62.874 63.100 0.081 0.000 0.791 152 P CB 1.063 32.814 31.700 0.085 0.000 0.978 153 S N -0.218 115.519 115.700 0.061 0.000 2.404 153 S HA 0.085 4.506 4.470 -0.082 0.000 0.223 153 S C 0.724 175.354 174.600 0.050 0.000 1.040 153 S CA 0.334 58.562 58.200 0.047 0.000 0.957 153 S CB -0.007 63.208 63.200 0.025 0.000 0.826 153 S HN 0.258 nan 8.310 nan 0.000 0.491 154 V N 1.706 121.625 119.914 0.007 0.000 2.960 154 V HA 0.497 4.568 4.120 -0.082 0.000 0.315 154 V C -0.428 175.593 176.094 -0.122 0.000 1.087 154 V CA -1.095 61.119 62.300 -0.144 0.000 0.982 154 V CB 1.801 33.480 31.823 -0.239 0.000 1.039 154 V HN 0.494 nan 8.190 nan 0.000 0.437 155 L N 4.024 125.067 121.223 -0.300 0.000 2.578 155 L HA 0.106 4.396 4.340 -0.082 0.000 0.279 155 L C 0.099 176.761 176.870 -0.348 0.000 1.227 155 L CA 1.029 55.490 54.840 -0.631 0.000 0.900 155 L CB 0.231 41.838 42.059 -0.754 0.000 1.144 155 L HN 0.610 nan 8.230 nan 0.000 0.496 156 Q N 3.593 123.205 119.800 -0.312 0.000 2.215 156 Q HA 0.656 4.947 4.340 -0.082 0.000 0.256 156 Q C -1.092 174.824 176.000 -0.140 0.000 0.972 156 Q CA -0.458 55.253 55.803 -0.154 0.000 0.889 156 Q CB 2.191 30.879 28.738 -0.084 0.000 1.281 156 Q HN 0.593 nan 8.270 nan 0.000 0.456 157 V N 0.988 120.859 119.914 -0.071 0.000 3.012 157 V HA 0.795 4.866 4.120 -0.082 0.000 0.307 157 V C -1.614 174.482 176.094 0.002 0.000 1.166 157 V CA -0.615 61.655 62.300 -0.050 0.000 0.974 157 V CB 2.462 34.246 31.823 -0.066 0.000 1.040 157 V HN 0.520 nan 8.190 nan 0.000 0.428 158 V N 5.238 125.167 119.914 0.024 0.000 3.120 158 V HA 0.705 4.776 4.120 -0.082 0.000 0.303 158 V C -1.539 174.592 176.094 0.062 0.000 1.238 158 V CA -0.650 61.690 62.300 0.065 0.000 1.008 158 V CB 2.834 34.714 31.823 0.094 0.000 1.064 158 V HN 0.995 nan 8.190 nan 0.000 0.434 159 N N 4.770 123.521 118.700 0.086 0.000 2.342 159 N HA 0.783 5.474 4.740 -0.082 0.000 0.293 159 N C -1.369 174.183 175.510 0.071 0.000 1.026 159 N CA -0.230 52.856 53.050 0.061 0.000 0.857 159 N CB 2.032 40.567 38.487 0.079 0.000 1.256 159 N HN 0.590 nan 8.380 nan 0.000 0.484 160 L N 1.857 123.078 121.223 -0.003 0.000 2.434 160 L HA 0.592 4.883 4.340 -0.082 0.000 0.260 160 L C -2.559 174.246 176.870 -0.109 0.000 0.983 160 L CA -1.941 52.792 54.840 -0.179 0.000 0.820 160 L CB 3.233 45.290 42.059 -0.004 0.000 1.361 160 L HN 0.237 nan 8.230 nan 0.000 0.410 161 P HA 0.271 nan 4.420 nan 0.000 0.288 161 P C -0.679 176.592 177.300 -0.048 0.000 1.267 161 P CA -0.508 62.535 63.100 -0.095 0.000 0.815 161 P CB 0.803 32.431 31.700 -0.120 0.000 0.989 162 I N 2.401 122.965 120.570 -0.010 0.000 2.836 162 I HA 0.064 4.185 4.170 -0.082 0.000 0.285 162 I C 0.610 176.648 176.117 -0.132 0.000 1.174 162 I CA -0.180 61.056 61.300 -0.108 0.000 1.405 162 I CB 0.013 37.897 38.000 -0.193 0.000 1.385 162 I HN 0.097 nan 8.210 nan 0.000 0.594 163 V N 4.325 124.127 119.914 -0.187 0.000 2.715 163 V HA 0.301 4.372 4.120 -0.082 0.000 0.310 163 V C -0.125 175.838 176.094 -0.219 0.000 1.054 163 V CA -1.090 61.067 62.300 -0.239 0.000 0.928 163 V CB 1.874 33.437 31.823 -0.433 0.000 1.007 163 V HN 0.641 nan 8.190 nan 0.000 0.437 164 E N 2.238 122.329 120.200 -0.183 0.000 2.442 164 E HA 0.108 4.409 4.350 -0.082 0.000 0.262 164 E C 1.141 177.666 176.600 -0.125 0.000 1.004 164 E CA 0.079 56.399 56.400 -0.133 0.000 0.928 164 E CB 0.357 29.996 29.700 -0.101 0.000 0.937 164 E HN 0.392 nan 8.360 nan 0.000 0.446 165 R N 3.150 123.608 120.500 -0.070 0.000 2.094 165 R HA -0.146 4.145 4.340 -0.082 0.000 0.239 165 R C -0.832 175.463 176.300 -0.008 0.000 1.137 165 R CA 1.709 57.797 56.100 -0.020 0.000 0.943 165 R CB -1.544 28.765 30.300 0.014 0.000 0.850 165 R HN 0.517 nan 8.270 nan 0.000 0.433 166 P HA -0.125 nan 4.420 nan 0.000 0.215 166 P C 1.682 178.980 177.300 -0.004 0.000 1.157 166 P CA 1.256 64.356 63.100 0.001 0.000 0.874 166 P CB -0.220 31.477 31.700 -0.006 0.000 0.790 167 V N -0.209 119.671 119.914 -0.057 0.000 2.392 167 V HA -0.289 3.782 4.120 -0.082 0.000 0.249 167 V C 2.769 178.798 176.094 -0.107 0.000 1.059 167 V CA 2.079 64.322 62.300 -0.095 0.000 1.051 167 V CB -1.792 29.921 31.823 -0.183 0.000 0.658 167 V HN 0.177 nan 8.190 nan 0.000 0.455 168 c N -0.077 118.443 118.600 -0.133 0.000 2.436 168 c HA -0.164 4.356 4.570 -0.082 0.000 0.277 168 c C 2.778 177.016 174.090 0.247 0.000 1.241 168 c CA 1.058 57.376 56.329 -0.018 0.000 1.721 168 c CB -0.983 41.486 42.510 -0.068 0.000 2.043 168 c HN 0.541 nan 8.230 nan 0.000 0.472 169 K N 0.792 121.293 120.400 0.169 0.000 2.009 169 K HA -0.154 4.117 4.320 -0.082 0.000 0.210 169 K C 1.405 178.091 176.600 0.143 0.000 1.049 169 K CA 1.748 58.131 56.287 0.160 0.000 0.929 169 K CB -0.338 32.224 32.500 0.102 0.000 0.714 169 K HN 0.403 nan 8.250 nan 0.000 0.440 170 D N 0.041 120.509 120.400 0.114 0.000 2.378 170 D HA -0.078 4.513 4.640 -0.082 0.000 0.222 170 D C 1.478 177.866 176.300 0.146 0.000 0.980 170 D CA 0.907 54.972 54.000 0.109 0.000 0.907 170 D CB 0.045 40.893 40.800 0.080 0.000 0.899 170 D HN 0.222 nan 8.370 nan 0.000 0.527 171 S N -2.057 113.770 115.700 0.212 0.000 2.540 171 S HA 0.120 4.540 4.470 -0.082 0.000 0.218 171 S C 0.853 175.596 174.600 0.238 0.000 0.977 171 S CA -0.299 58.057 58.200 0.260 0.000 0.918 171 S CB 0.797 64.249 63.200 0.421 0.000 0.806 171 S HN 0.065 nan 8.310 nan 0.000 0.496 172 T N 0.008 114.689 114.554 0.210 0.000 2.841 172 T HA 0.528 4.829 4.350 -0.082 0.000 0.296 172 T C -0.164 174.592 174.700 0.092 0.000 1.166 172 T CA -0.748 61.453 62.100 0.167 0.000 1.007 172 T CB 1.772 70.773 68.868 0.220 0.000 1.253 172 T HN 0.089 nan 8.240 nan 0.000 0.511 173 R N 0.695 121.222 120.500 0.044 0.000 2.290 173 R HA 0.414 4.705 4.340 -0.082 0.000 0.197 173 R C 0.445 176.722 176.300 -0.039 0.000 0.913 173 R CA 0.012 56.115 56.100 0.005 0.000 1.040 173 R CB 0.146 30.440 30.300 -0.009 0.000 0.992 173 R HN 0.535 nan 8.270 nan 0.000 0.500 174 I N 1.737 122.264 120.570 -0.073 0.000 2.588 174 I HA 0.018 4.139 4.170 -0.082 0.000 0.283 174 I C 0.640 176.692 176.117 -0.108 0.000 1.119 174 I CA -0.097 61.091 61.300 -0.187 0.000 1.419 174 I CB 0.617 38.343 38.000 -0.455 0.000 1.394 174 I HN -0.028 nan 8.210 nan 0.000 0.562 175 R N 6.478 126.905 120.500 -0.121 0.000 2.291 175 R HA 0.215 4.506 4.340 -0.082 0.000 0.333 175 R C -0.511 175.775 176.300 -0.024 0.000 1.082 175 R CA -0.717 55.348 56.100 -0.058 0.000 0.948 175 R CB 0.174 30.429 30.300 -0.075 0.000 1.009 175 R HN 0.422 nan 8.270 nan 0.000 0.460 176 I N 4.159 124.766 120.570 0.061 0.000 2.618 176 I HA 0.001 4.122 4.170 -0.082 0.000 0.284 176 I C 1.172 177.359 176.117 0.116 0.000 1.146 176 I CA 0.472 61.867 61.300 0.158 0.000 1.425 176 I CB 0.632 38.771 38.000 0.232 0.000 1.383 176 I HN 0.645 nan 8.210 nan 0.000 0.562 177 T N 1.068 115.701 114.554 0.130 0.000 2.940 177 T HA 0.363 4.664 4.350 -0.082 0.000 0.288 177 T C 0.607 175.375 174.700 0.113 0.000 1.045 177 T CA -0.699 61.451 62.100 0.084 0.000 1.018 177 T CB 1.893 70.787 68.868 0.044 0.000 1.151 177 T HN 0.452 nan 8.240 nan 0.000 0.529 178 D N 0.538 120.982 120.400 0.073 0.000 2.350 178 D HA -0.009 4.582 4.640 -0.082 0.000 0.216 178 D C 0.932 177.277 176.300 0.075 0.000 0.968 178 D CA 0.571 54.611 54.000 0.067 0.000 0.894 178 D CB -0.056 40.751 40.800 0.011 0.000 0.909 178 D HN 0.470 nan 8.370 nan 0.000 0.520 179 N N 0.105 118.857 118.700 0.088 0.000 2.362 179 N HA 0.076 4.767 4.740 -0.082 0.000 0.204 179 N C 0.176 175.827 175.510 0.235 0.000 1.166 179 N CA 0.247 53.370 53.050 0.122 0.000 0.831 179 N CB 0.430 38.942 38.487 0.043 0.000 1.008 179 N HN 0.313 nan 8.380 nan 0.000 0.472 180 M N -0.117 119.649 119.600 0.277 0.000 2.618 180 M HA 0.529 4.960 4.480 -0.082 0.000 0.281 180 M C -1.252 175.244 176.300 0.328 0.000 1.267 180 M CA -1.134 54.321 55.300 0.258 0.000 0.845 180 M CB 2.519 35.300 32.600 0.302 0.000 1.732 180 M HN -0.075 nan 8.290 nan 0.000 0.461 181 F N -0.149 119.876 119.950 0.125 0.000 2.631 181 F HA 0.882 5.360 4.527 -0.082 0.000 0.308 181 F C -1.173 174.491 175.800 -0.226 0.000 1.097 181 F CA -1.503 56.460 58.000 -0.062 0.000 0.952 181 F CB 0.887 39.788 39.000 -0.165 0.000 1.307 181 F HN 0.940 nan 8.300 nan 0.000 0.450 182 c N 2.085 120.526 118.600 -0.265 0.000 2.614 182 c HA 1.031 5.552 4.570 -0.082 0.000 0.320 182 c C -0.609 173.308 174.090 -0.287 0.000 1.200 182 c CA -0.010 55.901 56.329 -0.697 0.000 1.700 182 c CB 0.697 42.275 42.510 -1.554 0.000 2.275 182 c HN 1.683 nan 8.230 nan 0.000 0.492 183 A N 2.116 124.827 122.820 -0.181 0.000 2.488 183 A HA 0.714 4.985 4.320 -0.082 0.000 0.295 183 A C -1.483 176.175 177.584 0.124 0.000 1.045 183 A CA -0.425 51.587 52.037 -0.042 0.000 0.703 183 A CB 0.583 19.513 19.000 -0.117 0.000 1.271 183 A HN 0.900 nan 8.150 nan 0.000 0.400 184 Y N 1.077 121.478 120.300 0.170 0.000 2.300 184 Y HA 0.312 4.812 4.550 -0.083 0.000 0.328 184 Y C 1.512 177.511 175.900 0.166 0.000 1.270 184 Y CA 0.159 58.347 58.100 0.148 0.000 1.352 184 Y CB 1.126 39.636 38.460 0.082 0.000 1.286 184 Y HN 0.741 nan 8.280 nan 0.000 0.536 185 K N 0.685 121.305 120.400 0.366 0.000 2.426 185 K HA 0.049 4.320 4.320 -0.082 0.000 0.193 185 K C -0.244 176.451 176.600 0.157 0.000 1.028 185 K CA 0.100 56.544 56.287 0.263 0.000 1.047 185 K CB 0.096 32.730 32.500 0.224 0.000 0.821 185 K HN 0.553 nan 8.250 nan 0.000 0.513 186 K N 0.809 121.024 120.400 -0.308 0.000 7.510 186 K HA -0.240 4.031 4.320 -0.082 0.000 0.590 186 K C -0.515 175.843 176.600 -0.404 0.000 2.589 186 K CA 0.842 56.775 56.287 -0.589 0.000 2.013 186 K CB 0.095 31.798 32.500 -1.328 0.000 1.993 186 K HN 0.147 nan 8.250 nan 0.000 0.280 187 R N -0.008 120.398 120.500 -0.157 0.000 3.076 187 R HA 0.778 5.068 4.340 -0.082 0.000 0.239 187 R C -0.235 176.204 176.300 0.232 0.000 1.392 187 R CA -0.499 55.662 56.100 0.101 0.000 1.044 187 R CB 2.091 32.410 30.300 0.032 0.000 1.389 187 R HN 0.912 nan 8.270 nan 0.000 0.498 188 G N 0.945 109.854 108.800 0.181 0.000 2.484 188 G HA2 0.144 4.054 3.960 -0.082 0.000 0.685 188 G HA3 0.144 4.054 3.960 -0.082 0.000 0.685 188 G C -1.752 173.241 174.900 0.154 0.000 1.294 188 G CA -0.279 44.917 45.100 0.160 0.000 0.879 188 G HN 0.657 nan 8.290 nan 0.000 0.646 189 D N -1.032 119.444 120.400 0.127 0.000 2.804 189 D HA 0.744 5.335 4.640 -0.082 0.000 0.309 189 D C 0.239 176.613 176.300 0.122 0.000 1.311 189 D CA 0.742 54.818 54.000 0.128 0.000 0.765 189 D CB 0.895 41.746 40.800 0.085 0.000 1.293 189 D HN 1.493 nan 8.370 nan 0.000 0.434 190 A N -0.191 122.707 122.820 0.130 0.000 2.257 190 A HA 0.745 5.016 4.320 -0.082 0.000 0.289 190 A C -0.127 177.504 177.584 0.079 0.000 1.095 190 A CA -0.191 51.914 52.037 0.113 0.000 0.836 190 A CB 0.777 19.848 19.000 0.119 0.000 1.111 190 A HN 0.662 nan 8.150 nan 0.000 0.497 191 c N -0.784 117.865 118.600 0.081 0.000 3.340 191 c HA 0.599 5.120 4.570 -0.082 0.000 0.333 191 c C -0.334 173.809 174.090 0.089 0.000 1.464 191 c CA -0.413 55.961 56.329 0.075 0.000 1.337 191 c CB 1.302 43.854 42.510 0.070 0.000 1.740 191 c HN 1.097 nan 8.230 nan 0.000 0.450 192 E N 0.893 121.143 120.200 0.084 0.000 2.442 192 E HA 0.401 4.702 4.350 -0.082 0.000 0.262 192 E C 0.907 177.573 176.600 0.110 0.000 1.004 192 E CA 0.718 57.176 56.400 0.098 0.000 0.928 192 E CB 0.265 30.014 29.700 0.082 0.000 0.937 192 E HN 1.648 nan 8.360 nan 0.000 0.446 193 G N 3.251 112.128 108.800 0.128 0.000 2.268 193 G HA2 -0.291 3.620 3.960 -0.082 0.000 0.240 193 G HA3 -0.291 3.620 3.960 -0.082 0.000 0.240 193 G C 0.653 175.654 174.900 0.168 0.000 1.010 193 G CA 0.284 45.467 45.100 0.139 0.000 0.618 193 G HN 0.638 nan 8.290 nan 0.000 0.516 194 D N 1.447 121.939 120.400 0.153 0.000 2.289 194 D HA 0.136 4.727 4.640 -0.082 0.000 0.207 194 D C 1.848 178.244 176.300 0.161 0.000 0.966 194 D CA 1.009 55.101 54.000 0.154 0.000 0.868 194 D CB -0.143 40.733 40.800 0.127 0.000 0.943 194 D HN 0.679 nan 8.370 nan 0.000 0.514 195 S N -0.416 115.386 115.700 0.170 0.000 2.554 195 S HA 0.243 4.664 4.470 -0.082 0.000 0.290 195 S C 1.556 176.229 174.600 0.122 0.000 1.309 195 S CA 0.263 58.578 58.200 0.192 0.000 1.047 195 S CB 0.878 64.293 63.200 0.359 0.000 0.828 195 S HN 0.412 nan 8.310 nan 0.000 0.509 196 G N 1.435 110.296 108.800 0.102 0.000 2.179 196 G HA2 -0.127 3.784 3.960 -0.082 0.000 0.260 196 G HA3 -0.127 3.784 3.960 -0.082 0.000 0.260 196 G C 0.480 175.472 174.900 0.154 0.000 0.977 196 G CA 0.120 45.267 45.100 0.079 0.000 0.641 196 G HN 1.356 nan 8.290 nan 0.000 0.533 197 G N 0.017 108.926 108.800 0.183 0.000 2.580 197 G HA2 0.637 4.548 3.960 -0.082 0.000 0.278 197 G HA3 0.637 4.548 3.960 -0.082 0.000 0.278 197 G C -2.357 172.695 174.900 0.254 0.000 1.212 197 G CA -0.643 44.583 45.100 0.210 0.000 0.939 197 G HN 0.246 nan 8.290 nan 0.000 0.513 198 P HA 0.274 nan 4.420 nan 0.000 0.290 198 P C -1.274 176.204 177.300 0.298 0.000 1.276 198 P CA -0.442 62.816 63.100 0.263 0.000 0.808 198 P CB 1.191 33.028 31.700 0.228 0.000 0.966 199 F N 5.233 125.282 119.950 0.165 0.000 2.347 199 F HA 0.414 4.892 4.527 -0.081 0.000 0.366 199 F C -0.554 175.311 175.800 0.109 0.000 1.107 199 F CA -0.840 57.209 58.000 0.081 0.000 1.058 199 F CB 0.668 39.588 39.000 -0.133 0.000 1.236 199 F HN 0.145 nan 8.300 nan 0.000 0.456 200 V N 4.524 124.312 119.914 -0.210 0.000 2.769 200 V HA 0.720 4.791 4.120 -0.082 0.000 0.312 200 V C -0.684 175.388 176.094 -0.036 0.000 1.058 200 V CA -0.841 61.457 62.300 -0.003 0.000 0.952 200 V CB 2.001 33.910 31.823 0.145 0.000 1.019 200 V HN 0.849 nan 8.190 nan 0.000 0.445 201 M N 2.738 122.414 119.600 0.128 0.000 2.501 201 M HA 0.511 4.942 4.480 -0.082 0.000 0.293 201 M C -0.789 175.427 176.300 -0.140 0.000 1.192 201 M CA -0.619 54.683 55.300 0.002 0.000 0.886 201 M CB 2.755 35.352 32.600 -0.003 0.000 1.710 201 M HN 0.691 nan 8.290 nan 0.000 0.457 202 K N 1.513 121.570 120.400 -0.571 0.000 2.264 202 K HA 0.309 4.580 4.320 -0.082 0.000 0.277 202 K C 0.097 176.455 176.600 -0.403 0.000 1.067 202 K CA 0.005 55.731 56.287 -0.934 0.000 0.900 202 K CB 1.522 33.121 32.500 -1.502 0.000 1.124 202 K HN 0.817 nan 8.250 nan 0.000 0.469 203 S N 3.587 119.179 115.700 -0.180 0.000 2.154 203 S HA -0.161 4.260 4.470 -0.082 0.000 0.154 203 S C 1.073 175.586 174.600 -0.145 0.000 1.392 203 S CA 1.409 59.553 58.200 -0.095 0.000 2.418 203 S CB -0.325 62.902 63.200 0.045 0.000 0.325 203 S HN 0.970 nan 8.310 nan 0.000 0.348 204 N N 1.186 119.881 118.700 -0.008 0.000 2.178 204 N HA -0.437 4.254 4.740 -0.082 0.000 0.229 204 N C 0.241 175.746 175.510 -0.009 0.000 1.390 204 N CA 1.503 54.560 53.050 0.012 0.000 0.820 204 N CB -2.151 36.369 38.487 0.055 0.000 1.303 204 N HN 0.969 nan 8.380 nan 0.000 0.628 205 N N -1.125 117.543 118.700 -0.053 0.000 2.721 205 N HA -0.288 4.403 4.740 -0.082 0.000 0.249 205 N C -0.867 174.570 175.510 -0.122 0.000 1.072 205 N CA 0.871 53.854 53.050 -0.113 0.000 0.710 205 N CB -0.834 37.602 38.487 -0.086 0.000 0.993 205 N HN 0.540 nan 8.380 nan 0.000 0.547 206 R N -0.694 119.745 120.500 -0.100 0.000 2.720 206 R HA 0.419 4.710 4.340 -0.082 0.000 0.272 206 R C -0.800 175.352 176.300 -0.247 0.000 0.991 206 R CA -0.560 55.464 56.100 -0.127 0.000 1.010 206 R CB 0.641 30.830 30.300 -0.185 0.000 1.141 206 R HN 0.187 nan 8.270 nan 0.000 0.494 207 W N 1.411 122.554 121.300 -0.261 0.000 2.361 207 W HA 0.317 4.932 4.660 -0.075 0.000 0.309 207 W C -0.624 175.557 176.519 -0.563 0.000 1.122 207 W CA -0.099 57.078 57.345 -0.281 0.000 1.208 207 W CB 0.642 29.955 29.460 -0.245 0.000 1.246 207 W HN 0.380 nan 8.180 nan 0.000 0.490 208 Y N 1.343 121.638 120.300 -0.008 0.000 2.429 208 Y HA 0.244 4.746 4.550 -0.081 0.000 0.342 208 Y C 0.190 176.059 175.900 -0.053 0.000 1.004 208 Y CA -1.278 56.787 58.100 -0.058 0.000 1.075 208 Y CB 1.857 40.291 38.460 -0.043 0.000 1.214 208 Y HN 0.313 nan 8.280 nan 0.000 0.455 209 Q N 3.278 123.127 119.800 0.081 0.000 2.349 209 Q HA 0.229 4.519 4.340 -0.082 0.000 0.254 209 Q C -0.126 176.008 176.000 0.225 0.000 0.980 209 Q CA -0.497 55.365 55.803 0.098 0.000 0.924 209 Q CB 0.700 29.458 28.738 0.034 0.000 1.209 209 Q HN 0.757 nan 8.270 nan 0.000 0.445 210 M N 2.089 121.867 119.600 0.297 0.000 2.357 210 M HA 0.274 4.705 4.480 -0.082 0.000 0.266 210 M C 0.821 177.389 176.300 0.446 0.000 1.095 210 M CA 0.775 56.262 55.300 0.311 0.000 1.156 210 M CB -0.325 32.434 32.600 0.265 0.000 1.365 210 M HN 0.603 nan 8.290 nan 0.000 0.447 211 G N 0.041 109.171 108.800 0.550 0.000 2.730 211 G HA2 0.742 4.653 3.960 -0.082 0.000 0.289 211 G HA3 0.742 4.653 3.960 -0.082 0.000 0.289 211 G C -1.358 173.762 174.900 0.366 0.000 1.341 211 G CA -0.585 44.752 45.100 0.395 0.000 0.932 211 G HN 0.142 nan 8.290 nan 0.000 0.481 212 I N 0.377 121.127 120.570 0.300 0.000 2.465 212 I HA 0.249 4.370 4.170 -0.082 0.000 0.291 212 I C -0.122 176.149 176.117 0.255 0.000 1.014 212 I CA -1.054 60.413 61.300 0.279 0.000 1.093 212 I CB 2.458 40.575 38.000 0.195 0.000 1.267 212 I HN 0.101 nan 8.210 nan 0.000 0.431 213 V N 5.289 125.343 119.914 0.234 0.000 2.434 213 V HA -0.022 4.049 4.120 -0.082 0.000 0.281 213 V C 0.834 176.917 176.094 -0.017 0.000 1.005 213 V CA 0.696 62.967 62.300 -0.048 0.000 1.089 213 V CB 0.541 32.416 31.823 0.085 0.000 0.978 213 V HN 0.948 nan 8.190 nan 0.000 0.474 214 S N 5.235 120.815 115.700 -0.200 0.000 2.783 214 S HA 0.358 4.779 4.470 -0.082 0.000 0.205 214 S C 0.146 174.806 174.600 0.101 0.000 0.910 214 S CA 0.063 58.297 58.200 0.055 0.000 0.861 214 S CB 0.426 63.669 63.200 0.072 0.000 0.830 214 S HN 0.879 nan 8.310 nan 0.000 0.630 215 W N -0.558 120.659 121.300 -0.139 0.000 2.923 215 W HA 0.620 5.230 4.660 -0.082 0.000 0.373 215 W C -0.546 175.948 176.519 -0.041 0.000 1.205 215 W CA -0.556 56.707 57.345 -0.135 0.000 1.180 215 W CB 0.381 29.740 29.460 -0.170 0.000 1.477 215 W HN 0.582 nan 8.180 nan 0.000 0.581 216 G N 0.413 109.414 108.800 0.335 0.000 2.355 216 G HA2 0.383 4.294 3.960 -0.082 0.000 0.296 216 G HA3 0.383 4.294 3.960 -0.082 0.000 0.296 216 G C -2.053 172.996 174.900 0.248 0.000 1.507 216 G CA -0.934 44.285 45.100 0.198 0.000 0.823 216 G HN 0.521 nan 8.290 nan 0.000 0.569 220 c N 1.151 119.774 118.600 0.039 0.000 2.975 220 c HA 0.786 5.307 4.570 -0.082 0.000 0.234 220 c C 0.165 174.271 174.090 0.027 0.000 1.666 220 c CA -0.669 55.682 56.329 0.038 0.000 1.534 220 c CB -1.782 40.755 42.510 0.046 0.000 2.642 220 c HN 0.571 nan 8.230 nan 0.000 0.516 221 R N 0.141 120.627 120.500 -0.022 0.000 3.964 221 R HA 0.093 4.384 4.340 -0.082 0.000 0.244 221 R C -2.141 174.117 176.300 -0.070 0.000 1.004 221 R CA -0.539 55.545 56.100 -0.028 0.000 1.148 221 R CB 0.622 30.915 30.300 -0.012 0.000 1.234 221 R HN 0.256 nan 8.270 nan 0.000 0.567 222 D N 0.326 120.695 120.400 -0.053 0.000 2.443 222 D HA 0.295 4.886 4.640 -0.082 0.000 0.239 222 D C 1.360 177.604 176.300 -0.093 0.000 1.136 222 D CA 2.025 55.986 54.000 -0.065 0.000 0.879 222 D CB 0.481 41.269 40.800 -0.020 0.000 1.195 222 D HN 0.751 nan 8.370 nan 0.000 0.443 223 G N 1.085 109.803 108.800 -0.136 0.000 2.168 223 G HA2 -0.305 3.606 3.960 -0.082 0.000 0.263 223 G HA3 -0.305 3.606 3.960 -0.082 0.000 0.263 223 G C 0.185 174.967 174.900 -0.195 0.000 0.977 223 G CA 0.296 45.343 45.100 -0.088 0.000 0.659 223 G HN 0.452 nan 8.290 nan 0.000 0.533 224 K N -1.043 119.095 120.400 -0.437 0.000 2.395 224 K HA 0.710 4.981 4.320 -0.082 0.000 0.247 224 K C -1.032 175.103 176.600 -0.775 0.000 0.973 224 K CA -0.776 55.318 56.287 -0.321 0.000 0.828 224 K CB 1.855 34.320 32.500 -0.057 0.000 1.272 224 K HN 0.131 nan 8.250 nan 0.000 0.439 225 Y N -1.309 119.017 120.300 0.044 0.000 2.605 225 Y HA 0.446 4.947 4.550 -0.082 0.000 0.343 225 Y C 0.625 176.437 175.900 -0.146 0.000 1.036 225 Y CA -1.082 56.955 58.100 -0.104 0.000 1.065 225 Y CB 1.632 39.915 38.460 -0.296 0.000 1.288 225 Y HN 0.702 nan 8.280 nan 0.000 0.481 226 G N 0.464 109.240 108.800 -0.040 0.000 2.448 226 G HA2 0.540 4.451 3.960 -0.082 0.000 0.285 226 G HA3 0.540 4.451 3.960 -0.082 0.000 0.285 226 G C -1.674 172.938 174.900 -0.481 0.000 1.176 226 G CA -0.238 44.762 45.100 -0.167 0.000 0.852 226 G HN 0.306 nan 8.290 nan 0.000 0.530 227 F N -0.139 119.326 119.950 -0.809 0.000 2.520 227 F HA 0.597 5.074 4.527 -0.082 0.000 0.322 227 F C -0.678 174.451 175.800 -1.117 0.000 1.103 227 F CA -0.569 56.856 58.000 -0.957 0.000 0.926 227 F CB 2.381 40.425 39.000 -1.594 0.000 1.154 227 F HN 0.328 nan 8.300 nan 0.000 0.453 228 Y N -0.423 119.532 120.300 -0.575 0.000 2.553 228 Y HA 0.484 4.984 4.550 -0.083 0.000 0.347 228 Y C -0.001 175.621 175.900 -0.463 0.000 1.019 228 Y CA -1.463 56.293 58.100 -0.572 0.000 1.032 228 Y CB 1.801 39.606 38.460 -1.092 0.000 1.284 228 Y HN 0.424 nan 8.280 nan 0.000 0.466 229 T N 1.675 116.205 114.554 -0.040 0.000 2.884 229 T HA 0.007 4.308 4.350 -0.082 0.000 0.298 229 T C -0.272 174.511 174.700 0.139 0.000 0.998 229 T CA -0.274 61.874 62.100 0.080 0.000 1.124 229 T CB 0.080 69.025 68.868 0.128 0.000 0.931 229 T HN 0.476 nan 8.240 nan 0.000 0.531 230 H N 3.815 122.993 119.070 0.180 0.000 3.157 230 H HA 0.165 4.672 4.556 -0.081 0.000 0.260 230 H C 1.023 176.515 175.328 0.274 0.000 1.232 230 H CA -0.587 55.679 56.048 0.364 0.000 1.488 230 H CB -0.131 29.820 29.762 0.314 0.000 1.548 230 H HN 0.402 nan 8.280 nan 0.000 0.487 231 V N 5.888 126.065 119.914 0.439 0.000 2.332 231 V HA -0.299 3.772 4.120 -0.082 0.000 0.248 231 V C 2.241 178.550 176.094 0.358 0.000 1.055 231 V CA 1.807 64.318 62.300 0.353 0.000 1.038 231 V CB -0.945 31.061 31.823 0.305 0.000 0.651 231 V HN 0.539 nan 8.190 nan 0.000 0.450 232 F N 1.363 121.539 119.950 0.377 0.000 2.095 232 F HA -0.159 4.319 4.527 -0.083 0.000 0.298 232 F C 2.630 178.542 175.800 0.186 0.000 1.104 232 F CA 1.716 59.876 58.000 0.267 0.000 1.232 232 F CB -0.433 38.721 39.000 0.255 0.000 0.987 232 F HN -0.043 nan 8.300 nan 0.000 0.475 233 R N -0.025 120.461 120.500 -0.024 0.000 2.159 233 R HA -0.094 4.196 4.340 -0.082 0.000 0.237 233 R C 1.641 177.853 176.300 -0.146 0.000 1.131 233 R CA 1.277 57.234 56.100 -0.239 0.000 0.982 233 R CB -0.473 29.692 30.300 -0.225 0.000 0.868 233 R HN 0.363 nan 8.270 nan 0.000 0.453 234 L N 0.290 121.512 121.223 -0.002 0.000 2.769 234 L HA 0.112 4.403 4.340 -0.082 0.000 0.240 234 L C 1.988 178.940 176.870 0.138 0.000 1.163 234 L CA -0.199 54.706 54.840 0.108 0.000 0.962 234 L CB 0.093 42.255 42.059 0.171 0.000 1.258 234 L HN -0.096 nan 8.230 nan 0.000 0.513 235 K N 1.195 121.570 120.400 -0.042 0.000 2.074 235 K HA -0.201 4.070 4.320 -0.082 0.000 0.209 235 K C 1.760 178.347 176.600 -0.021 0.000 1.048 235 K CA 1.567 57.827 56.287 -0.045 0.000 0.926 235 K CB 0.223 32.598 32.500 -0.209 0.000 0.713 235 K HN 0.117 nan 8.250 nan 0.000 0.444 236 K N -0.639 119.738 120.400 -0.038 0.000 2.147 236 K HA -0.158 4.113 4.320 -0.082 0.000 0.205 236 K C 1.582 178.214 176.600 0.052 0.000 1.049 236 K CA 1.121 57.402 56.287 -0.010 0.000 0.936 236 K CB -0.566 31.928 32.500 -0.010 0.000 0.722 236 K HN 0.309 nan 8.250 nan 0.000 0.446 237 W N 0.937 122.210 121.300 -0.044 0.000 2.418 237 W HA 0.010 4.620 4.660 -0.083 0.000 0.292 237 W C 1.365 177.839 176.519 -0.076 0.000 1.213 237 W CA 0.931 58.248 57.345 -0.045 0.000 1.283 237 W CB -0.159 29.312 29.460 0.019 0.000 1.119 237 W HN -0.055 nan 8.180 nan 0.000 0.542 238 I N 0.651 121.127 120.570 -0.156 0.000 2.142 238 I HA -0.380 3.740 4.170 -0.082 0.000 0.240 238 I C 2.574 178.420 176.117 -0.453 0.000 1.078 238 I CA 1.895 62.959 61.300 -0.393 0.000 1.343 238 I CB -0.832 37.107 38.000 -0.102 0.000 1.046 238 I HN 0.031 nan 8.210 nan 0.000 0.405 239 Q N 0.642 120.277 119.800 -0.274 0.000 2.030 239 Q HA -0.279 4.012 4.340 -0.082 0.000 0.204 239 Q C 2.212 178.033 176.000 -0.299 0.000 0.986 239 Q CA 1.947 57.605 55.803 -0.243 0.000 0.843 239 Q CB -0.109 28.548 28.738 -0.136 0.000 0.904 239 Q HN 0.286 nan 8.270 nan 0.000 0.420 240 K N -0.190 120.039 120.400 -0.284 0.000 2.001 240 K HA -0.238 4.033 4.320 -0.082 0.000 0.223 240 K C 2.038 178.406 176.600 -0.388 0.000 1.055 240 K CA 2.036 58.152 56.287 -0.285 0.000 0.965 240 K CB -0.545 31.822 32.500 -0.221 0.000 0.730 240 K HN 0.270 nan 8.250 nan 0.000 0.449 241 V N -0.036 119.545 119.914 -0.556 0.000 2.490 241 V HA -0.181 3.890 4.120 -0.082 0.000 0.250 241 V C 1.909 177.692 176.094 -0.518 0.000 1.061 241 V CA 1.684 63.686 62.300 -0.497 0.000 1.064 241 V CB -0.366 30.996 31.823 -0.768 0.000 0.670 241 V HN 0.354 nan 8.190 nan 0.000 0.461 242 I N 1.859 122.025 120.570 -0.674 0.000 2.252 242 I HA -0.167 3.954 4.170 -0.082 0.000 0.245 242 I C 2.468 178.431 176.117 -0.257 0.000 1.102 242 I CA 2.172 63.071 61.300 -0.668 0.000 1.385 242 I CB -0.458 37.078 38.000 -0.774 0.000 1.064 242 I HN 0.589 nan 8.210 nan 0.000 0.414 243 D N 0.298 120.538 120.400 -0.268 0.000 2.117 243 D HA -0.298 4.293 4.640 -0.082 0.000 0.198 243 D C 2.061 178.209 176.300 -0.253 0.000 0.982 243 D CA 1.559 55.440 54.000 -0.199 0.000 0.828 243 D CB -0.348 40.344 40.800 -0.179 0.000 0.967 243 D HN 0.414 nan 8.370 nan 0.000 0.464 244 Q N -1.251 118.287 119.800 -0.438 0.000 2.187 244 Q HA -0.003 4.288 4.340 -0.082 0.000 0.199 244 Q C -0.216 175.315 176.000 -0.782 0.000 0.957 244 Q CA 0.654 55.984 55.803 -0.788 0.000 0.857 244 Q CB 0.086 28.065 28.738 -1.265 0.000 0.929 244 Q HN 0.373 nan 8.270 nan 0.000 0.453 245 F N -1.249 118.687 119.950 -0.022 0.000 2.706 245 F HA 0.682 5.160 4.527 -0.082 0.000 0.365 245 F C 0.047 176.016 175.800 0.282 0.000 1.469 245 F CA -0.594 57.473 58.000 0.112 0.000 1.110 245 F CB 0.760 39.860 39.000 0.167 0.000 1.893 245 F HN 0.008 nan 8.300 nan 0.000 0.573 246 G N -0.128 108.942 108.800 0.450 0.000 2.428 246 G HA2 0.484 4.395 3.960 -0.082 0.000 0.305 246 G HA3 0.484 4.395 3.960 -0.082 0.000 0.305 246 G C -0.737 174.376 174.900 0.355 0.000 1.260 246 G CA -0.130 45.283 45.100 0.522 0.000 0.853 246 G HN 0.479 nan 8.290 nan 0.000 0.480 247 E N 0.000 120.439 120.200 0.398 0.000 2.725 247 E HA 0.000 4.301 4.350 -0.082 0.000 0.291 247 E CA 0.000 56.564 56.400 0.274 0.000 0.976 247 E CB 0.000 29.928 29.700 0.381 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440