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 2ody_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVID 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 0.000 176.161 176.117 0.074 0.000 1.063 16 I CA 0.000 61.343 61.300 0.072 0.000 1.566 16 I CB 0.000 38.021 38.000 0.035 0.000 1.214 17 V N 5.863 125.828 119.914 0.085 0.000 2.481 17 V HA 0.429 4.549 4.120 0.000 0.000 0.286 17 V C 0.856 176.995 176.094 0.075 0.000 1.042 17 V CA -0.302 62.045 62.300 0.079 0.000 0.928 17 V CB 1.261 33.132 31.823 0.080 0.000 0.986 17 V HN 0.856 nan 8.190 nan 0.000 0.462 18 E N 1.390 121.626 120.200 0.061 0.000 2.637 18 E HA -0.183 4.167 4.350 0.000 0.000 0.265 18 E C 0.525 177.158 176.600 0.055 0.000 1.073 18 E CA 0.994 57.426 56.400 0.053 0.000 0.778 18 E CB -1.212 28.521 29.700 0.055 0.000 1.362 18 E HN 0.994 nan 8.360 nan 0.000 0.413 19 G N -0.624 108.204 108.800 0.047 0.000 2.671 19 G HA2 0.578 4.538 3.960 0.000 0.000 0.275 19 G HA3 0.578 4.538 3.960 0.000 0.000 0.275 19 G C -0.093 174.820 174.900 0.020 0.000 1.368 19 G CA -0.379 44.742 45.100 0.036 0.000 1.044 19 G HN -0.040 nan 8.290 nan 0.000 0.543 20 Q N -0.539 119.266 119.800 0.007 0.000 2.484 20 Q HA 0.287 4.627 4.340 0.000 0.000 0.285 20 Q C -1.501 174.491 176.000 -0.014 0.000 1.097 20 Q CA -0.855 54.950 55.803 0.003 0.000 0.802 20 Q CB 1.749 30.493 28.738 0.009 0.000 1.444 20 Q HN 0.467 nan 8.270 nan 0.000 0.429 21 D N 1.327 121.723 120.400 -0.006 0.000 2.487 21 D HA 0.217 4.857 4.640 0.000 0.000 0.243 21 D C -0.214 176.091 176.300 0.009 0.000 1.154 21 D CA 0.398 54.392 54.000 -0.010 0.000 0.876 21 D CB 0.513 41.329 40.800 0.027 0.000 1.161 21 D HN 0.514 nan 8.370 nan 0.000 0.478 22 A N 3.348 126.160 122.820 -0.014 0.000 2.425 22 A HA 0.142 4.463 4.320 0.000 0.000 0.249 22 A C 0.599 178.263 177.584 0.134 0.000 1.084 22 A CA -0.400 51.642 52.037 0.008 0.000 0.781 22 A CB 0.242 19.199 19.000 -0.071 0.000 1.019 22 A HN 0.541 nan 8.150 nan 0.000 0.490 23 E N 0.542 120.765 120.200 0.039 0.000 2.418 23 E HA 0.185 4.535 4.350 0.000 0.000 0.261 23 E C -0.300 176.273 176.600 -0.045 0.000 1.070 23 E CA -0.237 56.163 56.400 -0.000 0.000 0.931 23 E CB 0.525 30.198 29.700 -0.044 0.000 0.954 23 E HN 0.416 nan 8.360 nan 0.000 0.439 24 V N 2.630 122.430 119.914 -0.191 0.000 2.557 24 V HA 0.062 4.182 4.120 0.000 0.000 0.301 24 V C 1.365 177.406 176.094 -0.088 0.000 1.026 24 V CA 1.825 63.995 62.300 -0.217 0.000 1.137 24 V CB 0.223 31.909 31.823 -0.229 0.000 0.917 24 V HN 1.037 nan 8.190 nan 0.000 0.484 25 G N 4.193 112.969 108.800 -0.041 0.000 2.162 25 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 25 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 25 G C 0.646 175.387 174.900 -0.264 0.000 0.976 25 G CA 0.507 45.528 45.100 -0.132 0.000 0.655 25 G HN 0.821 nan 8.290 nan 0.000 0.533 26 L N 0.668 121.747 121.223 -0.240 0.000 2.127 26 L HA 0.313 4.654 4.340 0.000 0.000 0.211 26 L C 1.744 178.267 176.870 -0.578 0.000 1.089 26 L CA 2.697 57.344 54.840 -0.322 0.000 0.757 26 L CB 0.189 42.116 42.059 -0.220 0.000 0.899 26 L HN 0.487 nan 8.230 nan 0.000 0.434 27 S N -0.896 114.424 115.700 -0.632 0.000 2.359 27 S HA 0.377 4.847 4.470 0.000 0.000 0.148 27 S C -1.975 171.992 174.600 -1.055 0.000 1.610 27 S CA -0.930 56.656 58.200 -1.024 0.000 1.274 27 S CB 0.338 63.201 63.200 -0.562 0.000 1.380 27 S HN 0.141 nan 8.310 nan 0.000 0.380 28 P HA 0.047 nan 4.420 nan 0.000 0.234 28 P C 0.676 177.842 177.300 -0.223 0.000 1.167 28 P CA 0.369 63.180 63.100 -0.481 0.000 0.763 28 P CB -0.358 31.150 31.700 -0.321 0.000 0.835 29 W N -0.979 120.355 121.300 0.057 0.000 3.290 29 W HA 0.397 5.058 4.660 0.000 0.000 0.287 29 W C 0.604 177.178 176.519 0.091 0.000 1.288 29 W CA -0.620 56.772 57.345 0.077 0.000 1.725 29 W CB -1.428 28.072 29.460 0.068 0.000 1.103 29 W HN -0.155 nan 8.180 nan 0.000 0.670 30 Q N 2.138 121.980 119.800 0.071 0.000 2.311 30 Q HA 0.320 4.660 4.340 0.000 0.000 0.272 30 Q C -0.814 175.343 176.000 0.262 0.000 1.012 30 Q CA 0.245 56.139 55.803 0.151 0.000 0.891 30 Q CB 0.943 29.658 28.738 -0.038 0.000 1.201 30 Q HN 0.109 nan 8.270 nan 0.000 0.391 31 V N 5.624 125.728 119.914 0.317 0.000 2.656 31 V HA 0.397 4.517 4.120 0.000 0.000 0.307 31 V C -0.462 175.865 176.094 0.389 0.000 1.051 31 V CA -0.823 61.662 62.300 0.308 0.000 0.893 31 V CB 1.866 33.828 31.823 0.232 0.000 0.999 31 V HN 0.928 nan 8.190 nan 0.000 0.426 32 M N 5.117 124.888 119.600 0.285 0.000 2.080 32 M HA 0.535 5.016 4.480 0.000 0.000 0.350 32 M C -1.245 175.152 176.300 0.161 0.000 1.173 32 M CA -0.787 54.628 55.300 0.191 0.000 1.052 32 M CB 1.065 33.554 32.600 -0.186 0.000 1.577 32 M HN 0.629 nan 8.290 nan 0.000 0.455 33 L N 6.688 128.021 121.223 0.182 0.000 2.281 33 L HA 0.460 4.801 4.340 0.000 0.000 0.285 33 L C -1.821 175.153 176.870 0.173 0.000 1.074 33 L CA 0.400 55.332 54.840 0.154 0.000 0.817 33 L CB 0.534 42.661 42.059 0.113 0.000 1.168 33 L HN 0.675 nan 8.230 nan 0.000 0.434 34 F N 5.384 125.327 119.950 -0.012 0.000 2.518 34 F HA 0.556 5.083 4.527 0.000 0.000 0.323 34 F C 0.156 175.938 175.800 -0.030 0.000 1.129 34 F CA -0.673 57.305 58.000 -0.036 0.000 0.920 34 F CB 1.088 40.050 39.000 -0.063 0.000 1.160 34 F HN 0.574 nan 8.300 nan 0.000 0.440 35 R N 2.905 123.085 120.500 -0.534 0.000 2.517 35 R HA 0.435 4.775 4.340 0.000 0.000 0.250 35 R C 0.868 176.921 176.300 -0.412 0.000 1.213 35 R CA 0.520 56.403 56.100 -0.362 0.000 1.146 35 R CB 0.916 31.023 30.300 -0.323 0.000 1.279 35 R HN 1.053 nan 8.270 nan 0.000 0.597 36 S N -0.082 115.577 115.700 -0.067 0.000 4.034 36 S HA -0.231 4.239 4.470 0.000 0.000 0.539 36 S C -2.011 172.538 174.600 -0.086 0.000 1.535 36 S CA 0.714 58.877 58.200 -0.061 0.000 3.789 36 S CB -2.704 60.463 63.200 -0.055 0.000 1.787 36 S HN 0.707 nan 8.310 nan 0.000 0.629 37 P HA 0.163 nan 4.420 nan 0.000 0.247 37 P C -0.415 176.780 177.300 -0.174 0.000 1.147 37 P CA 0.510 63.550 63.100 -0.100 0.000 0.964 37 P CB -0.363 31.286 31.700 -0.085 0.000 0.944 38 Q N 3.419 123.121 119.800 -0.165 0.000 2.275 38 Q HA -0.018 4.322 4.340 0.000 0.000 0.293 38 Q C 0.609 176.391 176.000 -0.365 0.000 1.129 38 Q CA 0.889 56.514 55.803 -0.296 0.000 0.971 38 Q CB 0.042 28.784 28.738 0.006 0.000 1.098 38 Q HN 0.544 nan 8.270 nan 0.000 0.386 39 E N 1.748 121.553 120.200 -0.659 0.000 2.412 39 E HA 0.346 4.696 4.350 0.000 0.000 0.279 39 E C -1.392 174.924 176.600 -0.472 0.000 0.984 39 E CA -1.071 55.087 56.400 -0.405 0.000 0.788 39 E CB 0.841 30.411 29.700 -0.217 0.000 1.277 39 E HN 0.324 nan 8.360 nan 0.000 0.455 40 L N 2.848 123.980 121.223 -0.152 0.000 2.433 40 L HA 0.157 4.497 4.340 0.000 0.000 0.275 40 L C 0.022 176.875 176.870 -0.029 0.000 1.128 40 L CA 0.085 54.914 54.840 -0.020 0.000 0.875 40 L CB 0.153 42.252 42.059 0.068 0.000 1.171 40 L HN 0.782 nan 8.230 nan 0.000 0.463 41 L N 4.069 125.276 121.223 -0.026 0.000 2.102 41 L HA 0.121 4.461 4.340 0.000 0.000 0.202 41 L C 0.564 177.466 176.870 0.053 0.000 1.076 41 L CA 0.439 55.278 54.840 -0.003 0.000 0.761 41 L CB -0.054 41.992 42.059 -0.022 0.000 0.921 41 L HN 0.640 nan 8.230 nan 0.000 0.444 42 c N -2.095 116.559 118.600 0.090 0.000 3.306 42 c HA 0.570 5.140 4.570 0.000 0.000 0.335 42 c C 0.342 174.546 174.090 0.189 0.000 1.382 42 c CA -1.139 55.260 56.329 0.116 0.000 1.254 42 c CB 1.015 43.554 42.510 0.049 0.000 1.555 42 c HN 0.435 nan 8.230 nan 0.000 0.463 43 G N 0.234 109.159 108.800 0.208 0.000 2.547 43 G HA2 0.835 4.795 3.960 0.000 0.000 0.291 43 G HA3 0.835 4.795 3.960 0.000 0.000 0.291 43 G C -0.498 174.528 174.900 0.209 0.000 1.211 43 G CA 0.532 45.787 45.100 0.258 0.000 0.950 43 G HN 1.604 nan 8.290 nan 0.000 0.504 44 A N -0.791 122.170 122.820 0.235 0.000 2.493 44 A HA 0.879 5.199 4.320 0.000 0.000 0.300 44 A C -0.428 177.303 177.584 0.244 0.000 1.152 44 A CA 0.138 52.305 52.037 0.216 0.000 0.643 44 A CB 1.036 20.153 19.000 0.196 0.000 1.316 44 A HN 2.078 nan 8.150 nan 0.000 0.469 45 S N -0.456 115.389 115.700 0.242 0.000 2.546 45 S HA 0.686 5.156 4.470 0.000 0.000 0.274 45 S C -1.141 173.611 174.600 0.253 0.000 1.121 45 S CA -0.621 57.744 58.200 0.275 0.000 0.887 45 S CB 1.411 64.767 63.200 0.260 0.000 1.094 45 S HN 1.087 nan 8.310 nan 0.000 0.474 46 L N 3.548 124.940 121.223 0.282 0.000 2.281 46 L HA 0.458 4.798 4.340 0.000 0.000 0.285 46 L C 0.597 177.594 176.870 0.211 0.000 1.074 46 L CA -0.548 54.434 54.840 0.238 0.000 0.817 46 L CB 0.915 43.113 42.059 0.232 0.000 1.168 46 L HN 0.989 nan 8.230 nan 0.000 0.434 47 I N 0.640 121.321 120.570 0.185 0.000 4.070 47 I HA 0.205 4.375 4.170 0.000 0.000 0.328 47 I C 0.606 176.794 176.117 0.118 0.000 1.298 47 I CA -0.067 61.312 61.300 0.132 0.000 1.173 47 I CB 0.604 38.677 38.000 0.122 0.000 1.051 47 I HN 0.545 nan 8.210 nan 0.000 0.409 48 S N 0.599 116.393 115.700 0.156 0.000 2.800 48 S HA 0.226 4.696 4.470 0.000 0.000 0.293 48 S C -0.060 174.604 174.600 0.106 0.000 1.209 48 S CA 0.058 58.333 58.200 0.126 0.000 0.884 48 S CB 0.877 64.192 63.200 0.193 0.000 1.244 48 S HN 0.259 nan 8.310 nan 0.000 0.540 49 D N -0.467 119.979 120.400 0.077 0.000 2.363 49 D HA 0.083 4.724 4.640 0.000 0.000 0.226 49 D C 1.120 177.438 176.300 0.030 0.000 1.020 49 D CA 0.447 54.475 54.000 0.047 0.000 0.892 49 D CB -0.085 40.732 40.800 0.028 0.000 0.900 49 D HN 0.527 nan 8.370 nan 0.000 0.531 50 R N -2.017 118.511 120.500 0.045 0.000 2.573 50 R HA 0.227 4.567 4.340 0.000 0.000 0.224 50 R C -0.642 175.506 176.300 -0.254 0.000 0.904 50 R CA -0.288 55.744 56.100 -0.113 0.000 0.995 50 R CB 0.658 30.884 30.300 -0.124 0.000 1.430 50 R HN 0.007 nan 8.270 nan 0.000 0.631 51 W N 0.306 121.634 121.300 0.048 0.000 2.702 51 W HA 0.563 5.223 4.660 0.000 0.000 0.331 51 W C -0.964 175.603 176.519 0.081 0.000 1.049 51 W CA -0.689 56.691 57.345 0.060 0.000 1.230 51 W CB 1.980 31.461 29.460 0.034 0.000 1.408 51 W HN -0.355 nan 8.180 nan 0.000 0.492 52 V N 4.488 124.611 119.914 0.348 0.000 2.604 52 V HA 0.438 4.559 4.120 0.000 0.000 0.305 52 V C -0.989 175.279 176.094 0.289 0.000 1.043 52 V CA -1.052 61.408 62.300 0.266 0.000 0.888 52 V CB 1.654 33.593 31.823 0.194 0.000 0.995 52 V HN 0.327 nan 8.190 nan 0.000 0.429 53 L N 4.304 125.678 121.223 0.251 0.000 2.317 53 L HA 0.884 5.224 4.340 0.000 0.000 0.281 53 L C -0.038 176.961 176.870 0.215 0.000 1.024 53 L CA 0.907 55.894 54.840 0.244 0.000 0.810 53 L CB 1.767 43.959 42.059 0.223 0.000 1.240 53 L HN 0.865 nan 8.230 nan 0.000 0.427 54 T N 2.761 117.435 114.554 0.200 0.000 2.671 54 T HA 0.805 5.155 4.350 0.000 0.000 0.300 54 T C -1.370 173.390 174.700 0.101 0.000 1.238 54 T CA -0.044 62.143 62.100 0.145 0.000 1.020 54 T CB 1.185 70.123 68.868 0.117 0.000 1.503 54 T HN 0.850 nan 8.240 nan 0.000 0.497 55 A N 0.748 123.580 122.820 0.021 0.000 2.331 55 A HA 0.707 5.027 4.320 0.000 0.000 0.283 55 A C 1.531 179.018 177.584 -0.161 0.000 1.142 55 A CA 0.295 52.302 52.037 -0.050 0.000 0.812 55 A CB 0.209 19.145 19.000 -0.108 0.000 1.074 55 A HN 1.207 nan 8.150 nan 0.000 0.497 56 A N 1.443 124.119 122.820 -0.241 0.000 1.908 56 A HA -0.207 4.113 4.320 0.000 0.000 0.218 56 A C 1.838 179.156 177.584 -0.444 0.000 1.181 56 A CA 1.941 53.686 52.037 -0.486 0.000 0.627 56 A CB -1.060 17.290 19.000 -1.083 0.000 0.818 56 A HN 1.127 nan 8.150 nan 0.000 0.445 57 H N -1.673 117.225 119.070 -0.286 0.000 2.545 57 H HA -0.062 4.495 4.556 0.000 0.000 0.282 57 H C 1.747 177.094 175.328 0.032 0.000 1.020 57 H CA 1.326 57.388 56.048 0.022 0.000 1.243 57 H CB -0.740 29.145 29.762 0.204 0.000 1.377 57 H HN 0.427 nan 8.280 nan 0.000 0.581 58 c N 1.043 119.394 118.600 -0.415 0.000 2.448 58 c HA 0.177 4.748 4.570 0.000 0.000 0.280 58 c C 1.434 175.473 174.090 -0.084 0.000 1.398 58 c CA -0.076 56.112 56.329 -0.234 0.000 1.774 58 c CB -0.813 41.576 42.510 -0.201 0.000 1.888 58 c HN 0.336 nan 8.230 nan 0.000 0.519 59 L N 0.157 121.335 121.223 -0.075 0.000 2.332 59 L HA 0.433 4.773 4.340 0.000 0.000 0.269 59 L C 0.742 177.602 176.870 -0.017 0.000 1.016 59 L CA -0.105 54.715 54.840 -0.034 0.000 0.809 59 L CB 1.404 43.449 42.059 -0.025 0.000 1.280 59 L HN 0.116 nan 8.230 nan 0.000 0.447 60 T N -2.575 111.967 114.554 -0.020 0.000 2.897 60 T HA 0.269 4.619 4.350 0.000 0.000 0.278 60 T C 1.124 175.812 174.700 -0.019 0.000 0.981 60 T CA -0.241 61.846 62.100 -0.022 0.000 0.973 60 T CB 1.329 70.183 68.868 -0.023 0.000 1.092 60 T HN 0.429 nan 8.240 nan 0.000 0.543 61 V N -1.395 118.504 119.914 -0.025 0.000 2.913 61 V HA -0.015 4.105 4.120 0.000 0.000 0.260 61 V C 1.519 177.604 176.094 -0.014 0.000 1.098 61 V CA 1.466 63.754 62.300 -0.021 0.000 1.121 61 V CB -0.980 30.823 31.823 -0.033 0.000 0.714 61 V HN 0.777 nan 8.190 nan 0.000 0.487 62 D N 0.717 121.108 120.400 -0.016 0.000 2.317 62 D HA -0.059 4.581 4.640 0.000 0.000 0.211 62 D C 1.458 177.752 176.300 -0.011 0.000 0.966 62 D CA 1.172 55.164 54.000 -0.013 0.000 0.876 62 D CB 0.005 40.795 40.800 -0.016 0.000 0.927 62 D HN 0.534 nan 8.370 nan 0.000 0.519 63 D N -0.030 120.362 120.400 -0.013 0.000 2.333 63 D HA 0.091 4.732 4.640 0.000 0.000 0.208 63 D C 0.792 177.086 176.300 -0.009 0.000 0.984 63 D CA 0.296 54.286 54.000 -0.018 0.000 0.873 63 D CB 1.059 41.843 40.800 -0.026 0.000 0.935 63 D HN 0.214 nan 8.370 nan 0.000 0.521 64 L N 0.356 121.584 121.223 0.008 0.000 2.341 64 L HA 0.539 4.879 4.340 0.000 0.000 0.267 64 L C -0.473 176.436 176.870 0.065 0.000 1.009 64 L CA -0.831 54.030 54.840 0.034 0.000 0.819 64 L CB 2.369 44.446 42.059 0.029 0.000 1.323 64 L HN -0.305 nan 8.230 nan 0.000 0.425 65 L N 1.558 122.854 121.223 0.122 0.000 2.371 65 L HA 0.712 5.052 4.340 0.000 0.000 0.262 65 L C -0.674 176.265 176.870 0.115 0.000 1.006 65 L CA -1.138 53.768 54.840 0.110 0.000 0.818 65 L CB 2.526 44.659 42.059 0.124 0.000 1.354 65 L HN 0.363 nan 8.230 nan 0.000 0.415 66 V N -0.617 119.336 119.914 0.065 0.000 2.483 66 V HA 0.649 4.769 4.120 0.000 0.000 0.295 66 V C -0.530 175.572 176.094 0.014 0.000 1.035 66 V CA -0.722 61.618 62.300 0.066 0.000 0.896 66 V CB 1.553 33.421 31.823 0.076 0.000 0.986 66 V HN 0.739 nan 8.190 nan 0.000 0.447 67 R N 4.574 125.070 120.500 -0.007 0.000 2.360 67 R HA 0.750 5.091 4.340 0.000 0.000 0.318 67 R C -1.202 175.103 176.300 0.008 0.000 0.950 67 R CA -0.475 55.585 56.100 -0.067 0.000 0.837 67 R CB 1.897 32.067 30.300 -0.216 0.000 1.165 67 R HN 0.763 nan 8.270 nan 0.000 0.458 68 I N 0.519 121.111 120.570 0.035 0.000 2.603 68 I HA 0.430 4.600 4.170 0.000 0.000 0.300 68 I C 1.018 177.185 176.117 0.084 0.000 1.017 68 I CA -0.413 60.942 61.300 0.092 0.000 1.098 68 I CB 2.160 40.218 38.000 0.095 0.000 1.279 68 I HN 0.864 nan 8.210 nan 0.000 0.437 69 G N 3.128 112.003 108.800 0.125 0.000 2.136 69 G HA2 -0.221 3.740 3.960 0.000 0.000 0.242 69 G HA3 -0.221 3.740 3.960 0.000 0.000 0.242 69 G C 0.109 175.065 174.900 0.093 0.000 0.989 69 G CA -0.354 44.819 45.100 0.122 0.000 0.682 69 G HN 0.561 nan 8.290 nan 0.000 0.522 70 K N -0.677 119.821 120.400 0.163 0.000 2.154 70 K HA 0.486 4.806 4.320 0.000 0.000 0.264 70 K C 0.911 177.746 176.600 0.391 0.000 1.008 70 K CA -0.502 55.892 56.287 0.177 0.000 0.937 70 K CB 1.116 33.622 32.500 0.010 0.000 1.002 70 K HN 0.373 nan 8.250 nan 0.000 0.469 71 H N 0.053 119.237 119.070 0.190 0.000 2.143 71 H HA 0.059 4.615 4.556 0.000 0.000 0.238 71 H C 0.235 175.754 175.328 0.320 0.000 0.914 71 H CA 0.038 56.219 56.048 0.222 0.000 1.154 71 H CB 0.714 30.517 29.762 0.068 0.000 1.359 71 H HN 0.550 nan 8.280 nan 0.000 0.493 72 S N 1.019 116.799 115.700 0.133 0.000 2.560 72 S HA -0.000 4.470 4.470 0.000 0.000 0.284 72 S C 1.360 175.949 174.600 -0.017 0.000 1.327 72 S CA -0.192 58.036 58.200 0.047 0.000 1.055 72 S CB 0.960 64.176 63.200 0.026 0.000 0.868 72 S HN 0.524 nan 8.310 nan 0.000 0.506 73 R N 1.694 122.174 120.500 -0.033 0.000 2.115 73 R HA -0.058 4.282 4.340 0.000 0.000 0.226 73 R C 1.824 177.971 176.300 -0.254 0.000 1.100 73 R CA 1.974 57.892 56.100 -0.303 0.000 0.980 73 R CB -0.376 29.912 30.300 -0.021 0.000 0.875 73 R HN 0.877 nan 8.270 nan 0.000 0.445 74 T N -3.171 111.314 114.554 -0.115 0.000 2.987 74 T HA 0.252 4.602 4.350 0.000 0.000 0.248 74 T C 0.809 175.478 174.700 -0.052 0.000 0.997 74 T CA -0.474 61.583 62.100 -0.072 0.000 1.013 74 T CB 0.133 68.984 68.868 -0.028 0.000 1.077 74 T HN 0.012 nan 8.240 nan 0.000 0.483 75 R N 1.227 121.704 120.500 -0.040 0.000 2.570 75 R HA 0.310 4.650 4.340 0.000 0.000 0.277 75 R C -0.065 176.236 176.300 0.001 0.000 1.039 75 R CA -0.403 55.688 56.100 -0.015 0.000 1.065 75 R CB 0.251 30.538 30.300 -0.021 0.000 0.964 75 R HN 0.385 nan 8.270 nan 0.000 0.428 76 Y N 2.557 122.794 120.300 -0.105 0.000 2.370 76 Y HA 0.328 4.878 4.550 0.000 0.000 0.377 76 Y C -0.128 175.708 175.900 -0.107 0.000 1.371 76 Y CA -0.828 57.199 58.100 -0.123 0.000 1.756 76 Y CB 0.703 39.098 38.460 -0.109 0.000 1.693 76 Y HN 0.541 nan 8.280 nan 0.000 0.595 77 R N 1.502 121.427 120.500 -0.958 0.000 2.979 77 R HA 0.185 4.525 4.340 0.000 0.000 0.245 77 R C -0.707 175.373 176.300 -0.367 0.000 1.104 77 R CA -0.165 55.455 56.100 -0.801 0.000 1.056 77 R CB 0.550 30.439 30.300 -0.685 0.000 1.265 77 R HN 0.820 nan 8.270 nan 0.000 0.470 78 K N 0.666 120.931 120.400 -0.225 0.000 3.547 78 K HA -0.237 4.083 4.320 0.000 0.000 0.309 78 K C 0.826 177.346 176.600 -0.134 0.000 1.324 78 K CA 1.489 57.700 56.287 -0.128 0.000 0.988 78 K CB -1.375 31.064 32.500 -0.100 0.000 1.261 78 K HN 0.499 nan 8.250 nan 0.000 0.444 79 V N -0.668 119.110 119.914 -0.226 0.000 2.996 79 V HA 0.089 4.209 4.120 0.000 0.000 0.235 79 V C 0.692 176.673 176.094 -0.189 0.000 1.205 79 V CA 0.880 62.991 62.300 -0.316 0.000 1.225 79 V CB 0.356 31.724 31.823 -0.758 0.000 0.995 79 V HN 0.332 nan 8.190 nan 0.000 0.484 80 E N 1.939 122.037 120.200 -0.170 0.000 2.366 80 E HA 0.313 4.663 4.350 0.000 0.000 0.266 80 E C -0.475 176.112 176.600 -0.021 0.000 1.051 80 E CA -0.701 55.654 56.400 -0.075 0.000 0.884 80 E CB 0.951 30.604 29.700 -0.078 0.000 1.006 80 E HN 0.278 nan 8.360 nan 0.000 0.417 81 K N 3.682 124.086 120.400 0.006 0.000 2.274 81 K HA 0.373 4.694 4.320 0.000 0.000 0.262 81 K C -1.153 175.448 176.600 0.002 0.000 0.961 81 K CA -0.850 55.447 56.287 0.017 0.000 0.833 81 K CB 1.103 33.620 32.500 0.030 0.000 1.102 81 K HN 0.619 nan 8.250 nan 0.000 0.436 82 I N 2.620 123.187 120.570 -0.005 0.000 2.354 82 I HA 0.212 4.383 4.170 0.000 0.000 0.292 82 I C 0.046 176.150 176.117 -0.022 0.000 0.989 82 I CA -0.225 61.053 61.300 -0.037 0.000 1.188 82 I CB 1.770 39.725 38.000 -0.074 0.000 1.342 82 I HN 0.577 nan 8.210 nan 0.000 0.457 83 S N 6.677 122.368 115.700 -0.015 0.000 2.556 83 S HA 0.647 5.117 4.470 0.000 0.000 0.271 83 S C -0.689 173.908 174.600 -0.004 0.000 1.135 83 S CA -1.016 57.178 58.200 -0.010 0.000 0.858 83 S CB 1.650 64.846 63.200 -0.007 0.000 1.114 83 S HN 0.473 nan 8.310 nan 0.000 0.468 84 M N 1.802 121.396 119.600 -0.010 0.000 2.163 84 M HA 0.423 4.903 4.480 0.000 0.000 0.305 84 M C -0.732 175.556 176.300 -0.020 0.000 1.166 84 M CA -0.383 54.911 55.300 -0.009 0.000 1.132 84 M CB 0.460 33.051 32.600 -0.015 0.000 1.413 84 M HN 0.625 nan 8.290 nan 0.000 0.478 85 L N 0.290 121.501 121.223 -0.021 0.000 2.334 85 L HA 0.240 4.580 4.340 0.000 0.000 0.275 85 L C 0.529 177.365 176.870 -0.056 0.000 1.036 85 L CA -0.512 54.306 54.840 -0.038 0.000 0.807 85 L CB 1.276 43.324 42.059 -0.019 0.000 1.231 85 L HN 0.674 nan 8.230 nan 0.000 0.438 86 D N 0.836 121.185 120.400 -0.085 0.000 2.202 86 D HA 0.056 4.696 4.640 0.000 0.000 0.214 86 D C -0.021 176.226 176.300 -0.088 0.000 0.967 86 D CA 1.346 55.294 54.000 -0.086 0.000 0.871 86 D CB 0.573 41.303 40.800 -0.117 0.000 1.020 86 D HN 0.411 nan 8.370 nan 0.000 0.474 87 K N -0.694 119.642 120.400 -0.107 0.000 2.482 87 K HA 0.583 4.903 4.320 0.000 0.000 0.257 87 K C -1.010 175.491 176.600 -0.165 0.000 0.969 87 K CA -0.628 55.555 56.287 -0.174 0.000 0.842 87 K CB 2.946 35.315 32.500 -0.219 0.000 1.359 87 K HN -0.116 nan 8.250 nan 0.000 0.441 88 I N 2.002 122.406 120.570 -0.276 0.000 2.465 88 I HA 0.365 4.535 4.170 0.000 0.000 0.291 88 I C -1.370 174.584 176.117 -0.272 0.000 1.014 88 I CA -0.821 60.403 61.300 -0.126 0.000 1.093 88 I CB 1.217 39.193 38.000 -0.040 0.000 1.267 88 I HN 0.488 nan 8.210 nan 0.000 0.431 89 Y N 6.259 126.702 120.300 0.237 0.000 2.332 89 Y HA 0.557 5.107 4.550 0.000 0.000 0.326 89 Y C -0.225 175.932 175.900 0.427 0.000 0.978 89 Y CA -0.583 57.706 58.100 0.315 0.000 1.205 89 Y CB 1.404 40.038 38.460 0.290 0.000 1.131 89 Y HN 0.315 nan 8.280 nan 0.000 0.462 90 I N 3.073 123.905 120.570 0.437 0.000 2.437 90 I HA 0.194 4.364 4.170 0.000 0.000 0.298 90 I C 0.305 176.550 176.117 0.212 0.000 0.984 90 I CA -0.958 60.498 61.300 0.260 0.000 1.214 90 I CB 0.895 38.973 38.000 0.131 0.000 1.365 90 I HN 0.595 nan 8.210 nan 0.000 0.469 91 H N 8.060 126.929 119.070 -0.334 0.000 3.034 91 H HA 0.026 4.582 4.556 0.000 0.000 0.324 91 H C -1.641 173.615 175.328 -0.121 0.000 1.015 91 H CA -0.867 54.781 56.048 -0.667 0.000 1.429 91 H CB 1.265 30.495 29.762 -0.887 0.000 1.429 91 H HN 0.360 nan 8.280 nan 0.000 0.585 92 P HA -0.037 nan 4.420 nan 0.000 0.233 92 P C 0.745 178.161 177.300 0.192 0.000 1.167 92 P CA 0.864 64.031 63.100 0.112 0.000 0.770 92 P CB 0.388 32.128 31.700 0.067 0.000 0.837 93 R N -1.417 119.302 120.500 0.366 0.000 2.509 93 R HA 0.107 4.447 4.340 0.000 0.000 0.300 93 R C 0.171 176.537 176.300 0.111 0.000 0.985 93 R CA -0.722 55.503 56.100 0.207 0.000 1.092 93 R CB -0.313 30.095 30.300 0.179 0.000 1.237 93 R HN 0.158 nan 8.270 nan 0.000 0.546 94 Y N 2.630 122.958 120.300 0.048 0.000 2.804 94 Y HA -0.106 4.444 4.550 0.000 0.000 0.338 94 Y C 0.103 176.011 175.900 0.014 0.000 1.252 94 Y CA -0.289 57.813 58.100 0.004 0.000 1.576 94 Y CB -0.081 38.425 38.460 0.077 0.000 1.223 94 Y HN -0.126 nan 8.280 nan 0.000 0.536 95 N N 8.675 127.176 118.700 -0.332 0.000 2.918 95 N HA 0.008 4.748 4.740 0.000 0.000 0.247 95 N C 0.030 175.145 175.510 -0.659 0.000 1.117 95 N CA -0.560 52.196 53.050 -0.489 0.000 1.005 95 N CB -0.292 38.005 38.487 -0.317 0.000 1.297 95 N HN 0.825 nan 8.380 nan 0.000 0.513 96 W N 3.193 123.953 121.300 -0.900 0.000 3.278 96 W HA 0.107 4.767 4.660 0.000 0.000 0.375 96 W C 0.876 177.182 176.519 -0.355 0.000 1.110 96 W CA -0.485 56.438 57.345 -0.704 0.000 1.814 96 W CB -0.832 28.252 29.460 -0.626 0.000 0.899 96 W HN 0.536 nan 8.180 nan 0.000 0.774 97 E N 3.066 123.014 120.200 -0.420 0.000 2.689 97 E HA -0.400 3.950 4.350 0.000 0.000 0.247 97 E C 1.003 177.375 176.600 -0.381 0.000 1.031 97 E CA 3.317 59.511 56.400 -0.343 0.000 1.400 97 E CB -0.431 29.082 29.700 -0.312 0.000 1.296 97 E HN 0.514 nan 8.360 nan 0.000 0.475 98 N N -1.694 116.755 118.700 -0.419 0.000 2.039 98 N HA 0.068 4.808 4.740 0.000 0.000 0.228 98 N C 0.152 175.316 175.510 -0.575 0.000 1.369 98 N CA 0.539 53.233 53.050 -0.593 0.000 0.806 98 N CB -0.234 37.955 38.487 -0.497 0.000 1.190 98 N HN 0.328 nan 8.380 nan 0.000 0.506 99 L N -0.092 120.933 121.223 -0.330 0.000 3.865 99 L HA -0.223 4.118 4.340 0.000 0.000 0.408 99 L C -0.589 176.316 176.870 0.058 0.000 1.209 99 L CA 0.703 55.512 54.840 -0.053 0.000 0.940 99 L CB -1.838 40.227 42.059 0.011 0.000 1.971 99 L HN 0.231 nan 8.230 nan 0.000 0.899 100 D N 1.236 121.602 120.400 -0.055 0.000 2.455 100 D HA 0.231 4.871 4.640 0.000 0.000 0.241 100 D C 0.961 177.271 176.300 0.016 0.000 1.138 100 D CA 0.433 54.419 54.000 -0.022 0.000 0.877 100 D CB 0.422 41.166 40.800 -0.093 0.000 1.187 100 D HN 0.229 nan 8.370 nan 0.000 0.451 101 R N 1.467 121.946 120.500 -0.036 0.000 3.322 101 R HA -0.194 4.147 4.340 0.000 0.000 0.266 101 R C -0.755 175.522 176.300 -0.038 0.000 1.072 101 R CA 0.512 56.498 56.100 -0.189 0.000 0.715 101 R CB -1.668 28.289 30.300 -0.572 0.000 1.199 101 R HN 0.376 nan 8.270 nan 0.000 0.421 102 D N 1.217 121.669 120.400 0.086 0.000 2.545 102 D HA 0.294 4.934 4.640 0.000 0.000 0.227 102 D C -0.321 175.983 176.300 0.007 0.000 1.150 102 D CA 0.238 54.291 54.000 0.089 0.000 1.046 102 D CB 0.148 41.101 40.800 0.255 0.000 1.098 102 D HN 0.385 nan 8.370 nan 0.000 0.502 103 I N 1.056 121.568 120.570 -0.098 0.000 2.692 103 I HA 0.626 4.796 4.170 0.000 0.000 0.293 103 I C -1.746 174.360 176.117 -0.020 0.000 1.200 103 I CA -0.578 60.713 61.300 -0.015 0.000 1.036 103 I CB 1.688 39.707 38.000 0.032 0.000 1.258 103 I HN 0.231 nan 8.210 nan 0.000 0.421 104 A N 7.439 130.362 122.820 0.172 0.000 2.486 104 A HA 0.807 5.128 4.320 0.000 0.000 0.300 104 A C -1.971 175.873 177.584 0.434 0.000 1.048 104 A CA -0.505 51.719 52.037 0.310 0.000 0.696 104 A CB 1.638 20.728 19.000 0.149 0.000 1.278 104 A HN 0.638 nan 8.150 nan 0.000 0.405 105 L N 1.731 123.292 121.223 0.563 0.000 2.329 105 L HA 0.565 4.905 4.340 0.000 0.000 0.279 105 L C -1.276 175.919 176.870 0.541 0.000 1.014 105 L CA -0.835 54.307 54.840 0.503 0.000 0.814 105 L CB 1.714 43.988 42.059 0.358 0.000 1.257 105 L HN 0.545 nan 8.230 nan 0.000 0.424 106 L N 3.825 125.320 121.223 0.452 0.000 2.319 106 L HA 0.413 4.753 4.340 0.000 0.000 0.281 106 L C -0.247 176.711 176.870 0.147 0.000 1.005 106 L CA -0.552 54.453 54.840 0.275 0.000 0.828 106 L CB 1.383 43.549 42.059 0.178 0.000 1.227 106 L HN 0.316 nan 8.230 nan 0.000 0.415 107 K N 3.883 124.232 120.400 -0.085 0.000 2.248 107 K HA 0.538 4.858 4.320 0.000 0.000 0.281 107 K C -0.754 175.660 176.600 -0.310 0.000 1.054 107 K CA -0.150 55.791 56.287 -0.577 0.000 0.903 107 K CB 0.429 32.483 32.500 -0.742 0.000 1.077 107 K HN 0.502 nan 8.250 nan 0.000 0.474 108 L N 4.632 125.675 121.223 -0.299 0.000 2.439 108 L HA 0.142 4.482 4.340 0.000 0.000 0.269 108 L C 1.692 178.467 176.870 -0.157 0.000 1.179 108 L CA -0.189 54.555 54.840 -0.160 0.000 0.828 108 L CB 0.586 42.579 42.059 -0.109 0.000 1.106 108 L HN 0.760 nan 8.230 nan 0.000 0.467 109 K N 1.611 121.954 120.400 -0.096 0.000 2.097 109 K HA -0.021 4.299 4.320 0.000 0.000 0.205 109 K C 0.285 176.843 176.600 -0.070 0.000 1.050 109 K CA 1.282 57.523 56.287 -0.077 0.000 0.938 109 K CB 0.264 32.734 32.500 -0.050 0.000 0.718 109 K HN 0.543 nan 8.250 nan 0.000 0.442 110 R N 0.258 120.721 120.500 -0.061 0.000 2.686 110 R HA 0.312 4.653 4.340 0.000 0.000 0.283 110 R C -2.678 173.593 176.300 -0.047 0.000 0.978 110 R CA -2.065 54.007 56.100 -0.047 0.000 0.897 110 R CB 1.687 31.970 30.300 -0.028 0.000 1.192 110 R HN -0.078 nan 8.270 nan 0.000 0.457 111 P HA 0.037 nan 4.420 nan 0.000 0.266 111 P C -0.530 176.765 177.300 -0.007 0.000 1.195 111 P CA -0.028 63.057 63.100 -0.025 0.000 0.768 111 P CB 0.397 32.090 31.700 -0.012 0.000 0.838 112 I N -0.960 119.613 120.570 0.004 0.000 2.577 112 I HA 0.510 4.680 4.170 0.000 0.000 0.305 112 I C 0.315 176.447 176.117 0.024 0.000 0.986 112 I CA -1.222 60.088 61.300 0.016 0.000 1.189 112 I CB 1.531 39.547 38.000 0.026 0.000 1.355 112 I HN 0.312 nan 8.210 nan 0.000 0.476 113 E N 5.728 125.945 120.200 0.028 0.000 2.331 113 E HA 0.441 4.791 4.350 0.000 0.000 0.272 113 E C -1.169 175.459 176.600 0.047 0.000 1.036 113 E CA -0.746 55.674 56.400 0.033 0.000 0.864 113 E CB 1.381 31.100 29.700 0.032 0.000 1.035 113 E HN 0.613 nan 8.360 nan 0.000 0.408 114 L N 2.445 123.696 121.223 0.047 0.000 2.421 114 L HA 0.436 4.777 4.340 0.000 0.000 0.263 114 L C 0.404 177.319 176.870 0.075 0.000 1.122 114 L CA -0.465 54.415 54.840 0.067 0.000 0.804 114 L CB 1.164 43.259 42.059 0.060 0.000 1.150 114 L HN 0.901 nan 8.230 nan 0.000 0.457 115 S N -1.527 114.223 115.700 0.083 0.000 2.790 115 S HA 0.278 4.748 4.470 0.000 0.000 0.292 115 S C 0.017 174.574 174.600 -0.072 0.000 1.197 115 S CA -0.779 57.441 58.200 0.032 0.000 0.851 115 S CB 1.159 64.420 63.200 0.100 0.000 1.217 115 S HN 0.526 nan 8.310 nan 0.000 0.526 116 D N 0.132 120.355 120.400 -0.295 0.000 2.221 116 D HA -0.015 4.625 4.640 0.000 0.000 0.204 116 D C 0.896 176.859 176.300 -0.562 0.000 0.982 116 D CA 1.705 55.371 54.000 -0.555 0.000 0.857 116 D CB -0.314 39.929 40.800 -0.928 0.000 0.934 116 D HN 0.611 nan 8.370 nan 0.000 0.475 117 Y N -0.793 119.485 120.300 -0.037 0.000 2.442 117 Y HA 0.364 4.914 4.550 0.000 0.000 0.250 117 Y C 0.735 176.617 175.900 -0.029 0.000 1.113 117 Y CA -0.223 57.846 58.100 -0.052 0.000 1.273 117 Y CB 0.767 39.206 38.460 -0.036 0.000 1.138 117 Y HN -0.191 nan 8.280 nan 0.000 0.522 118 I N 0.462 121.112 120.570 0.132 0.000 2.439 118 I HA 0.371 4.541 4.170 0.000 0.000 0.285 118 I C -1.282 174.939 176.117 0.173 0.000 1.021 118 I CA -0.517 60.863 61.300 0.133 0.000 1.091 118 I CB 1.550 39.626 38.000 0.128 0.000 1.242 118 I HN 0.046 nan 8.210 nan 0.000 0.439 119 H N 7.058 126.177 119.070 0.081 0.000 3.129 119 H HA 0.346 4.902 4.556 0.000 0.000 0.342 119 H C -2.927 172.581 175.328 0.300 0.000 1.092 119 H CA -0.945 55.188 56.048 0.142 0.000 1.310 119 H CB 2.856 32.678 29.762 0.100 0.000 1.932 119 H HN 0.218 nan 8.280 nan 0.000 0.507 120 P HA 0.074 nan 4.420 nan 0.000 0.275 120 P C -0.413 177.050 177.300 0.270 0.000 1.228 120 P CA -0.254 62.956 63.100 0.183 0.000 0.786 120 P CB 1.605 33.312 31.700 0.013 0.000 0.927 121 V N 3.227 123.175 119.914 0.058 0.000 2.904 121 V HA 0.168 4.288 4.120 0.000 0.000 0.305 121 V C 0.007 175.942 176.094 -0.264 0.000 1.067 121 V CA -0.331 61.687 62.300 -0.470 0.000 1.044 121 V CB 0.953 32.191 31.823 -0.974 0.000 1.050 121 V HN 0.690 nan 8.190 nan 0.000 0.475 122 C N 5.954 125.029 119.300 -0.374 0.000 2.539 122 C HA 0.484 4.944 4.460 0.000 0.000 0.392 122 C C -0.040 174.881 174.990 -0.114 0.000 1.269 122 C CA -0.858 57.966 59.018 -0.324 0.000 2.250 122 C CB 0.287 27.545 27.740 -0.803 0.000 2.584 122 C HN 0.626 nan 8.230 nan 0.000 0.589 123 L N 5.054 126.312 121.223 0.058 0.000 2.325 123 L HA 0.512 4.852 4.340 0.000 0.000 0.279 123 L C -1.765 175.334 176.870 0.382 0.000 1.054 123 L CA -1.974 52.988 54.840 0.204 0.000 0.804 123 L CB 0.559 42.708 42.059 0.152 0.000 1.200 123 L HN 0.484 nan 8.230 nan 0.000 0.436 124 P HA 0.146 nan 4.420 nan 0.000 0.275 124 P C -1.063 176.338 177.300 0.169 0.000 1.228 124 P CA -0.419 62.794 63.100 0.188 0.000 0.786 124 P CB 0.871 32.597 31.700 0.043 0.000 0.927 125 D N 1.596 121.993 120.400 -0.006 0.000 2.466 125 D HA 0.100 4.741 4.640 0.000 0.000 0.262 125 D C 0.958 177.040 176.300 -0.363 0.000 1.177 125 D CA -0.675 53.332 54.000 0.011 0.000 1.035 125 D CB 1.352 42.166 40.800 0.023 0.000 1.105 125 D HN 0.263 nan 8.370 nan 0.000 0.551 126 K N -0.708 119.543 120.400 -0.248 0.000 2.063 126 K HA -0.190 4.131 4.320 0.000 0.000 0.208 126 K C 2.004 178.363 176.600 -0.402 0.000 1.048 126 K CA 1.467 57.473 56.287 -0.469 0.000 0.928 126 K CB 0.082 32.594 32.500 0.020 0.000 0.713 126 K HN 0.373 nan 8.250 nan 0.000 0.442 127 Q N -0.134 119.525 119.800 -0.235 0.000 2.123 127 Q HA -0.037 4.304 4.340 0.000 0.000 0.199 127 Q C 0.461 176.317 176.000 -0.240 0.000 0.966 127 Q CA 0.814 56.506 55.803 -0.184 0.000 0.845 127 Q CB -0.593 28.075 28.738 -0.116 0.000 0.907 127 Q HN 0.147 nan 8.270 nan 0.000 0.439 128 T N 2.998 117.354 114.554 -0.329 0.000 2.793 128 T HA 0.185 4.536 4.350 0.000 0.000 0.289 128 T C 0.716 175.192 174.700 -0.374 0.000 0.956 128 T CA 0.179 62.024 62.100 -0.426 0.000 1.177 128 T CB 0.438 68.867 68.868 -0.732 0.000 0.897 128 T HN 0.204 nan 8.240 nan 0.000 0.533 129 L N 2.561 123.749 121.223 -0.058 0.000 2.013 129 L HA -0.126 4.214 4.340 0.000 0.000 0.488 129 L C 0.564 177.488 176.870 0.089 0.000 0.731 129 L CA 0.940 55.796 54.840 0.027 0.000 2.934 129 L CB -1.091 40.924 42.059 -0.075 0.000 0.872 129 L HN 0.635 nan 8.230 nan 0.000 0.691 130 L N 1.882 123.128 121.223 0.038 0.000 2.399 130 L HA 0.215 4.555 4.340 0.000 0.000 0.257 130 L C 0.131 176.968 176.870 -0.056 0.000 1.236 130 L CA 0.219 55.005 54.840 -0.090 0.000 1.144 130 L CB -0.425 41.516 42.059 -0.196 0.000 1.379 130 L HN 0.215 nan 8.230 nan 0.000 0.414 131 H N 1.184 119.940 119.070 -0.524 0.000 2.600 131 H HA 0.457 5.013 4.556 0.000 0.000 0.357 131 H C -0.094 174.888 175.328 -0.577 0.000 1.106 131 H CA -1.110 54.493 56.048 -0.741 0.000 1.193 131 H CB 2.135 30.985 29.762 -1.521 0.000 1.594 131 H HN 0.524 nan 8.280 nan 0.000 0.526 132 A N 1.727 124.380 122.820 -0.278 0.000 2.540 132 A HA 0.354 4.674 4.320 0.000 0.000 0.239 132 A C 1.438 178.963 177.584 -0.098 0.000 1.061 132 A CA 1.039 52.975 52.037 -0.169 0.000 0.758 132 A CB -0.563 18.352 19.000 -0.142 0.000 0.991 132 A HN 1.106 nan 8.150 nan 0.000 0.502 133 G N 1.257 110.054 108.800 -0.005 0.000 2.284 133 G HA2 -0.202 3.759 3.960 0.000 0.000 0.230 133 G HA3 -0.202 3.759 3.960 0.000 0.000 0.230 133 G C 0.100 175.145 174.900 0.241 0.000 1.021 133 G CA 0.129 45.288 45.100 0.099 0.000 0.619 133 G HN 0.695 nan 8.290 nan 0.000 0.510 134 F N 2.409 122.346 119.950 -0.022 0.000 2.529 134 F HA 0.500 5.027 4.527 0.000 0.000 0.365 134 F C 1.157 176.943 175.800 -0.023 0.000 1.102 134 F CA -0.443 57.534 58.000 -0.038 0.000 1.271 134 F CB 0.755 39.716 39.000 -0.065 0.000 1.120 134 F HN 0.003 nan 8.300 nan 0.000 0.579 135 K N 1.696 122.162 120.400 0.109 0.000 2.159 135 K HA 0.629 4.949 4.320 0.000 0.000 0.266 135 K C 0.358 176.952 176.600 -0.009 0.000 0.975 135 K CA -0.570 55.746 56.287 0.049 0.000 0.865 135 K CB 1.724 34.232 32.500 0.013 0.000 1.087 135 K HN 0.806 nan 8.250 nan 0.000 0.446 136 G N 1.326 110.063 108.800 -0.105 0.000 2.667 136 G HA2 0.518 4.478 3.960 0.000 0.000 0.310 136 G HA3 0.518 4.478 3.960 0.000 0.000 0.310 136 G C -1.265 173.245 174.900 -0.651 0.000 1.259 136 G CA -0.601 44.136 45.100 -0.605 0.000 1.019 136 G HN 0.517 nan 8.290 nan 0.000 0.496 137 R N -0.716 119.372 120.500 -0.687 0.000 2.621 137 R HA 0.613 4.953 4.340 0.000 0.000 0.292 137 R C -1.589 174.529 176.300 -0.303 0.000 0.969 137 R CA -0.432 55.481 56.100 -0.310 0.000 0.887 137 R CB 2.093 32.364 30.300 -0.048 0.000 1.180 137 R HN 0.332 nan 8.270 nan 0.000 0.450 138 V N 2.861 122.705 119.914 -0.117 0.000 2.604 138 V HA 0.556 4.676 4.120 0.000 0.000 0.305 138 V C -0.357 175.745 176.094 0.015 0.000 1.043 138 V CA -0.715 61.605 62.300 0.034 0.000 0.888 138 V CB 1.947 33.886 31.823 0.193 0.000 0.995 138 V HN 0.993 nan 8.190 nan 0.000 0.429 139 T N 0.391 114.950 114.554 0.009 0.000 2.900 139 T HA 0.953 5.303 4.350 0.000 0.000 0.295 139 T C -0.177 174.445 174.700 -0.131 0.000 1.044 139 T CA -0.362 61.677 62.100 -0.101 0.000 0.995 139 T CB 2.121 70.891 68.868 -0.165 0.000 1.072 139 T HN 1.397 nan 8.240 nan 0.000 0.473 140 G N -0.118 108.521 108.800 -0.267 0.000 2.451 140 G HA2 0.437 4.397 3.960 0.000 0.000 0.292 140 G HA3 0.437 4.397 3.960 0.000 0.000 0.292 140 G C -1.173 173.528 174.900 -0.332 0.000 1.427 140 G CA -0.851 44.093 45.100 -0.259 0.000 0.792 140 G HN 0.661 nan 8.290 nan 0.000 0.498 141 W N 0.933 122.265 121.300 0.052 0.000 3.123 141 W HA 0.347 5.007 4.660 0.000 0.000 0.383 141 W C 1.155 177.701 176.519 0.046 0.000 1.102 141 W CA -0.081 57.285 57.345 0.035 0.000 1.865 141 W CB 0.730 30.210 29.460 0.033 0.000 1.111 141 W HN 0.794 nan 8.180 nan 0.000 0.621 142 G N 1.495 110.426 108.800 0.219 0.000 2.631 142 G HA2 -0.025 3.935 3.960 0.000 0.000 0.271 142 G HA3 -0.025 3.935 3.960 0.000 0.000 0.271 142 G C 0.282 175.267 174.900 0.141 0.000 1.302 142 G CA -0.445 44.759 45.100 0.174 0.000 1.002 142 G HN -0.101 nan 8.290 nan 0.000 0.519 143 N N -0.805 117.979 118.700 0.141 0.000 2.395 143 N HA 0.048 4.788 4.740 0.000 0.000 0.246 143 N C 1.351 176.937 175.510 0.127 0.000 1.246 143 N CA 0.096 53.231 53.050 0.141 0.000 0.879 143 N CB 0.943 39.551 38.487 0.203 0.000 1.098 143 N HN 0.473 nan 8.380 nan 0.000 0.444 144 R N 0.914 121.483 120.500 0.115 0.000 2.254 144 R HA 0.197 4.537 4.340 0.000 0.000 0.195 144 R C 0.158 176.521 176.300 0.105 0.000 0.957 144 R CA 0.600 56.757 56.100 0.096 0.000 1.024 144 R CB 0.412 30.757 30.300 0.076 0.000 0.952 144 R HN 0.400 nan 8.270 nan 0.000 0.484 145 R N -0.725 119.859 120.500 0.140 0.000 2.740 145 R HA 0.107 4.447 4.340 0.000 0.000 0.273 145 R C 0.034 176.437 176.300 0.171 0.000 0.998 145 R CA -0.521 55.661 56.100 0.137 0.000 0.900 145 R CB 1.682 32.062 30.300 0.133 0.000 1.223 145 R HN -0.031 nan 8.270 nan 0.000 0.466 146 E N 0.625 120.889 120.200 0.107 0.000 2.077 146 E HA -0.103 4.247 4.350 0.000 0.000 0.193 146 E C 0.043 176.639 176.600 -0.007 0.000 0.989 146 E CA 1.513 57.955 56.400 0.070 0.000 0.800 146 E CB 0.342 30.054 29.700 0.020 0.000 0.746 146 E HN 0.616 nan 8.360 nan 0.000 0.452 147 T N -2.458 112.072 114.554 -0.040 0.000 2.924 147 T HA 0.516 4.867 4.350 0.000 0.000 0.291 147 T C -0.580 174.116 174.700 -0.007 0.000 1.045 147 T CA -0.817 61.127 62.100 -0.259 0.000 1.015 147 T CB 1.266 69.986 68.868 -0.248 0.000 1.103 147 T HN 0.382 nan 8.240 nan 0.000 0.496 148 W N 0.245 121.559 121.300 0.023 0.000 4.144 148 W HA 0.655 5.315 4.660 0.000 0.000 0.424 148 W C 0.497 177.027 176.519 0.017 0.000 1.350 148 W CA -0.186 57.172 57.345 0.021 0.000 0.963 148 W CB -0.005 29.468 29.460 0.022 0.000 2.002 148 W HN 0.923 nan 8.180 nan 0.000 0.639 149 E N -1.619 118.507 120.200 -0.125 0.000 4.223 149 E HA -0.293 4.058 4.350 0.000 0.000 0.379 149 E C 0.477 177.082 176.600 0.007 0.000 0.610 149 E CA 1.205 57.588 56.400 -0.029 0.000 1.397 149 E CB -2.368 27.345 29.700 0.021 0.000 1.803 149 E HN 0.998 nan 8.360 nan 0.000 0.385 150 V N -1.471 118.432 119.914 -0.018 0.000 3.176 150 V HA 0.344 4.464 4.120 0.000 0.000 0.332 150 V C 0.300 176.410 176.094 0.026 0.000 1.414 150 V CA -0.382 61.946 62.300 0.046 0.000 1.133 150 V CB 0.682 32.595 31.823 0.149 0.000 1.088 150 V HN 0.150 nan 8.190 nan 0.000 0.473 151 Q N 3.161 122.958 119.800 -0.005 0.000 2.256 151 Q HA 0.503 4.843 4.340 0.000 0.000 0.254 151 Q C -2.599 173.424 176.000 0.038 0.000 0.916 151 Q CA -1.850 53.962 55.803 0.014 0.000 0.932 151 Q CB 1.767 30.497 28.738 -0.013 0.000 1.207 151 Q HN 0.368 nan 8.270 nan 0.000 0.426 152 P HA 0.075 nan 4.420 nan 0.000 0.278 152 P C 0.409 177.754 177.300 0.076 0.000 1.238 152 P CA -0.156 62.985 63.100 0.069 0.000 0.794 152 P CB 1.122 32.871 31.700 0.082 0.000 0.955 153 S N 1.773 117.501 115.700 0.048 0.000 2.414 153 S HA 0.048 4.518 4.470 0.000 0.000 0.227 153 S C 0.946 175.574 174.600 0.046 0.000 1.022 153 S CA 0.810 59.034 58.200 0.040 0.000 0.958 153 S CB -0.781 62.432 63.200 0.022 0.000 0.797 153 S HN 0.477 nan 8.310 nan 0.000 0.493 154 V N -1.648 118.276 119.914 0.016 0.000 3.155 154 V HA 0.726 4.847 4.120 0.000 0.000 0.313 154 V C -0.181 175.878 176.094 -0.058 0.000 1.162 154 V CA -1.570 60.682 62.300 -0.080 0.000 1.048 154 V CB 1.002 32.576 31.823 -0.414 0.000 1.092 154 V HN 0.303 nan 8.190 nan 0.000 0.447 155 L N 2.331 123.423 121.223 -0.219 0.000 2.525 155 L HA 0.294 4.634 4.340 0.000 0.000 0.278 155 L C 0.133 176.792 176.870 -0.352 0.000 1.218 155 L CA 1.110 55.595 54.840 -0.592 0.000 0.878 155 L CB -0.040 41.639 42.059 -0.634 0.000 1.127 155 L HN 0.838 nan 8.230 nan 0.000 0.492 156 Q N 3.879 123.477 119.800 -0.336 0.000 2.306 156 Q HA 0.570 4.910 4.340 0.000 0.000 0.265 156 Q C -1.156 174.751 176.000 -0.156 0.000 1.022 156 Q CA -0.573 55.129 55.803 -0.169 0.000 0.853 156 Q CB 2.369 31.052 28.738 -0.091 0.000 1.327 156 Q HN 0.569 nan 8.270 nan 0.000 0.449 157 V N 1.573 121.434 119.914 -0.088 0.000 2.789 157 V HA 0.767 4.887 4.120 0.000 0.000 0.311 157 V C -1.427 174.661 176.094 -0.011 0.000 1.073 157 V CA -0.667 61.595 62.300 -0.064 0.000 0.921 157 V CB 2.208 33.986 31.823 -0.076 0.000 1.009 157 V HN 0.542 nan 8.190 nan 0.000 0.426 158 V N 6.206 126.126 119.914 0.010 0.000 2.932 158 V HA 0.654 4.774 4.120 0.000 0.000 0.307 158 V C -1.168 174.951 176.094 0.041 0.000 1.147 158 V CA -0.711 61.620 62.300 0.052 0.000 0.951 158 V CB 2.659 34.536 31.823 0.090 0.000 1.031 158 V HN 0.991 nan 8.190 nan 0.000 0.426 159 N N 6.010 124.751 118.700 0.069 0.000 2.421 159 N HA 0.679 5.420 4.740 0.000 0.000 0.285 159 N C -1.224 174.326 175.510 0.067 0.000 1.027 159 N CA -0.216 52.857 53.050 0.039 0.000 0.918 159 N CB 2.056 40.579 38.487 0.059 0.000 1.152 159 N HN 0.562 nan 8.380 nan 0.000 0.485 160 L N 2.571 123.789 121.223 -0.008 0.000 2.408 160 L HA 0.513 4.854 4.340 0.000 0.000 0.268 160 L C -2.401 174.434 176.870 -0.058 0.000 0.986 160 L CA -1.963 52.833 54.840 -0.072 0.000 0.820 160 L CB 3.008 45.113 42.059 0.077 0.000 1.303 160 L HN 0.238 nan 8.230 nan 0.000 0.411 161 P HA 0.189 nan 4.420 nan 0.000 0.279 161 P C -0.596 176.691 177.300 -0.022 0.000 1.239 161 P CA -0.324 62.718 63.100 -0.097 0.000 0.789 161 P CB 0.957 32.549 31.700 -0.181 0.000 0.933 162 L N 2.418 123.656 121.223 0.025 0.000 2.483 162 L HA 0.164 4.504 4.340 0.000 0.000 0.276 162 L C 0.511 177.316 176.870 -0.107 0.000 1.213 162 L CA -0.098 54.702 54.840 -0.066 0.000 0.843 162 L CB 0.237 42.216 42.059 -0.133 0.000 1.107 162 L HN 0.149 nan 8.230 nan 0.000 0.487 163 V N 2.154 121.975 119.914 -0.156 0.000 2.555 163 V HA 0.205 4.325 4.120 0.000 0.000 0.302 163 V C 0.026 176.006 176.094 -0.190 0.000 1.038 163 V CA -0.946 61.219 62.300 -0.225 0.000 0.887 163 V CB 1.777 33.330 31.823 -0.450 0.000 0.991 163 V HN 0.786 nan 8.190 nan 0.000 0.434 164 E N 5.638 125.739 120.200 -0.164 0.000 2.415 164 E HA 0.102 4.452 4.350 0.000 0.000 0.262 164 E C 0.648 177.186 176.600 -0.104 0.000 1.038 164 E CA -0.394 55.933 56.400 -0.122 0.000 0.921 164 E CB 0.817 30.456 29.700 -0.102 0.000 0.950 164 E HN 0.466 nan 8.360 nan 0.000 0.438 165 R N 1.998 122.466 120.500 -0.054 0.000 2.133 165 R HA -0.168 4.172 4.340 0.000 0.000 0.245 165 R C -0.559 175.737 176.300 -0.007 0.000 1.137 165 R CA 2.160 58.255 56.100 -0.008 0.000 0.947 165 R CB -1.923 28.385 30.300 0.013 0.000 0.865 165 R HN 0.511 nan 8.270 nan 0.000 0.437 166 P HA -0.082 nan 4.420 nan 0.000 0.216 166 P C 1.612 178.906 177.300 -0.010 0.000 1.150 166 P CA 0.976 64.073 63.100 -0.006 0.000 0.837 166 P CB -0.044 31.649 31.700 -0.012 0.000 0.786 167 V N -0.947 118.931 119.914 -0.061 0.000 2.453 167 V HA -0.225 3.896 4.120 0.000 0.000 0.247 167 V C 2.511 178.530 176.094 -0.126 0.000 1.048 167 V CA 1.752 63.993 62.300 -0.098 0.000 1.049 167 V CB -1.464 30.244 31.823 -0.191 0.000 0.672 167 V HN 0.196 nan 8.190 nan 0.000 0.457 168 c N -0.109 118.397 118.600 -0.156 0.000 2.429 168 c HA -0.160 4.411 4.570 0.000 0.000 0.277 168 c C 2.779 176.993 174.090 0.208 0.000 1.262 168 c CA 1.349 57.653 56.329 -0.042 0.000 1.733 168 c CB -0.878 41.622 42.510 -0.017 0.000 2.010 168 c HN 0.594 nan 8.230 nan 0.000 0.483 169 K N 1.347 121.834 120.400 0.145 0.000 2.026 169 K HA -0.148 4.172 4.320 0.000 0.000 0.208 169 K C 2.030 178.714 176.600 0.141 0.000 1.048 169 K CA 1.778 58.154 56.287 0.148 0.000 0.929 169 K CB -0.328 32.226 32.500 0.090 0.000 0.713 169 K HN 0.411 nan 8.250 nan 0.000 0.439 170 A N 0.702 123.591 122.820 0.114 0.000 2.168 170 A HA -0.075 4.246 4.320 0.000 0.000 0.215 170 A C 1.889 179.562 177.584 0.149 0.000 1.152 170 A CA 1.571 53.674 52.037 0.110 0.000 0.716 170 A CB -0.408 18.643 19.000 0.085 0.000 0.794 170 A HN 0.543 nan 8.150 nan 0.000 0.465 171 S N -2.086 113.743 115.700 0.216 0.000 2.527 171 S HA 0.148 4.618 4.470 0.000 0.000 0.222 171 S C 0.663 175.414 174.600 0.251 0.000 0.985 171 S CA 0.765 59.126 58.200 0.268 0.000 0.921 171 S CB -0.246 63.216 63.200 0.436 0.000 0.772 171 S HN 0.440 nan 8.310 nan 0.000 0.529 172 T N -0.196 114.501 114.554 0.238 0.000 2.916 172 T HA 0.550 4.900 4.350 0.000 0.000 0.305 172 T C -0.110 174.666 174.700 0.126 0.000 1.119 172 T CA -0.676 61.552 62.100 0.213 0.000 1.008 172 T CB 1.677 70.735 68.868 0.316 0.000 1.129 172 T HN -0.059 nan 8.240 nan 0.000 0.480 173 R N 2.103 122.650 120.500 0.079 0.000 2.275 173 R HA 0.404 4.744 4.340 0.000 0.000 0.199 173 R C 0.334 176.622 176.300 -0.020 0.000 0.989 173 R CA 0.132 56.247 56.100 0.025 0.000 1.016 173 R CB -0.693 29.612 30.300 0.009 0.000 0.918 173 R HN 0.612 nan 8.270 nan 0.000 0.473 174 I N 0.785 121.334 120.570 -0.035 0.000 2.519 174 I HA 0.126 4.296 4.170 0.000 0.000 0.287 174 I C 0.824 176.877 176.117 -0.106 0.000 1.047 174 I CA -0.370 60.835 61.300 -0.158 0.000 1.381 174 I CB 0.803 38.568 38.000 -0.391 0.000 1.417 174 I HN -0.094 nan 8.210 nan 0.000 0.540 175 R N 6.288 126.701 120.500 -0.146 0.000 2.347 175 R HA 0.427 4.767 4.340 0.000 0.000 0.304 175 R C -0.951 175.311 176.300 -0.064 0.000 1.072 175 R CA -0.314 55.735 56.100 -0.085 0.000 0.980 175 R CB 0.339 30.581 30.300 -0.096 0.000 0.986 175 R HN 0.546 nan 8.270 nan 0.000 0.448 176 I N 3.496 124.077 120.570 0.018 0.000 2.428 176 I HA 0.246 4.417 4.170 0.000 0.000 0.296 176 I C 0.697 176.856 176.117 0.070 0.000 0.985 176 I CA -0.430 60.922 61.300 0.086 0.000 1.260 176 I CB 1.972 40.074 38.000 0.171 0.000 1.389 176 I HN 0.717 nan 8.210 nan 0.000 0.484 177 T N -0.923 113.685 114.554 0.090 0.000 2.910 177 T HA 0.321 4.671 4.350 0.000 0.000 0.287 177 T C 0.328 175.081 174.700 0.089 0.000 1.050 177 T CA -0.715 61.420 62.100 0.058 0.000 1.011 177 T CB 1.601 70.480 68.868 0.018 0.000 1.195 177 T HN 0.434 nan 8.240 nan 0.000 0.540 178 D N 0.395 120.822 120.400 0.045 0.000 2.371 178 D HA 0.022 4.662 4.640 0.000 0.000 0.221 178 D C 1.023 177.330 176.300 0.011 0.000 0.986 178 D CA 0.468 54.484 54.000 0.027 0.000 0.899 178 D CB -0.145 40.639 40.800 -0.027 0.000 0.902 178 D HN 0.444 nan 8.370 nan 0.000 0.530 179 N N -0.014 118.715 118.700 0.047 0.000 2.434 179 N HA 0.062 4.802 4.740 0.000 0.000 0.196 179 N C 0.063 175.693 175.510 0.200 0.000 1.183 179 N CA 0.304 53.407 53.050 0.087 0.000 0.849 179 N CB 0.352 38.848 38.487 0.016 0.000 0.992 179 N HN 0.297 nan 8.380 nan 0.000 0.460 180 M N -0.020 119.731 119.600 0.251 0.000 2.531 180 M HA 0.453 4.933 4.480 0.000 0.000 0.286 180 M C -1.240 175.263 176.300 0.339 0.000 1.232 180 M CA -1.033 54.411 55.300 0.241 0.000 0.877 180 M CB 2.543 35.314 32.600 0.285 0.000 1.726 180 M HN -0.073 nan 8.290 nan 0.000 0.463 181 F N -0.101 119.959 119.950 0.183 0.000 2.629 181 F HA 0.928 5.455 4.527 0.000 0.000 0.316 181 F C -0.842 174.904 175.800 -0.089 0.000 1.081 181 F CA -1.470 56.553 58.000 0.038 0.000 0.954 181 F CB 0.803 39.748 39.000 -0.091 0.000 1.337 181 F HN 0.846 nan 8.300 nan 0.000 0.474 182 c N 1.512 120.074 118.600 -0.063 0.000 2.595 182 c HA 1.032 5.602 4.570 0.000 0.000 0.338 182 c C -0.531 173.478 174.090 -0.135 0.000 1.219 182 c CA -0.093 55.975 56.329 -0.435 0.000 1.811 182 c CB 0.831 42.621 42.510 -1.200 0.000 2.313 182 c HN 1.601 nan 8.230 nan 0.000 0.499 183 A N 1.104 123.890 122.820 -0.058 0.000 2.517 183 A HA 0.699 5.020 4.320 0.000 0.000 0.297 183 A C -1.450 176.238 177.584 0.173 0.000 1.050 183 A CA -0.468 51.596 52.037 0.044 0.000 0.694 183 A CB 0.496 19.513 19.000 0.027 0.000 1.277 183 A HN 0.907 nan 8.150 nan 0.000 0.400 184 Y N 1.272 121.682 120.300 0.183 0.000 2.379 184 Y HA 0.201 4.751 4.550 0.000 0.000 0.337 184 Y C 1.549 177.554 175.900 0.175 0.000 1.238 184 Y CA 0.458 58.653 58.100 0.159 0.000 1.405 184 Y CB 0.896 39.407 38.460 0.085 0.000 1.310 184 Y HN 0.736 nan 8.280 nan 0.000 0.569 185 K N 1.259 121.878 120.400 0.364 0.000 2.459 185 K HA 0.022 4.342 4.320 0.000 0.000 0.193 185 K C -0.055 176.637 176.600 0.154 0.000 1.030 185 K CA 0.111 56.565 56.287 0.278 0.000 1.026 185 K CB -0.013 32.639 32.500 0.253 0.000 0.809 185 K HN 0.591 nan 8.250 nan 0.000 0.504 186 K N 1.100 121.305 120.400 -0.324 0.000 5.218 186 K HA -0.259 4.062 4.320 0.000 0.000 0.568 186 K C -0.308 176.046 176.600 -0.410 0.000 2.569 186 K CA 1.080 57.033 56.287 -0.556 0.000 2.017 186 K CB -0.077 31.722 32.500 -1.168 0.000 2.153 186 K HN 0.213 nan 8.250 nan 0.000 0.446 187 R N -0.302 120.073 120.500 -0.207 0.000 2.950 187 R HA 0.792 5.132 4.340 0.000 0.000 0.253 187 R C -0.342 176.060 176.300 0.171 0.000 1.168 187 R CA -0.712 55.410 56.100 0.036 0.000 1.014 187 R CB 2.258 32.567 30.300 0.015 0.000 1.228 187 R HN 0.845 nan 8.270 nan 0.000 0.487 188 G N 0.925 109.833 108.800 0.181 0.000 2.351 188 G HA2 0.235 4.195 3.960 0.000 0.000 0.472 188 G HA3 0.235 4.195 3.960 0.000 0.000 0.472 188 G C -2.067 172.935 174.900 0.171 0.000 1.570 188 G CA -0.708 44.501 45.100 0.182 0.000 0.921 188 G HN 0.525 nan 8.290 nan 0.000 0.674 189 D N -0.408 120.078 120.400 0.142 0.000 2.653 189 D HA 0.733 5.373 4.640 0.000 0.000 0.258 189 D C 0.376 176.762 176.300 0.144 0.000 1.252 189 D CA 0.588 54.673 54.000 0.142 0.000 0.777 189 D CB 1.900 42.756 40.800 0.094 0.000 1.339 189 D HN 1.119 nan 8.370 nan 0.000 0.422 190 A N 0.360 123.277 122.820 0.162 0.000 2.346 190 A HA 0.595 4.915 4.320 0.000 0.000 0.252 190 A C 0.166 177.814 177.584 0.106 0.000 1.089 190 A CA -0.148 51.972 52.037 0.139 0.000 0.797 190 A CB 0.474 19.559 19.000 0.143 0.000 1.047 190 A HN 0.623 nan 8.150 nan 0.000 0.494 191 c N -0.496 118.174 118.600 0.115 0.000 3.336 191 c HA 0.642 5.213 4.570 0.000 0.000 0.352 191 c C -0.141 174.032 174.090 0.139 0.000 1.567 191 c CA -0.388 56.013 56.329 0.120 0.000 1.328 191 c CB 1.287 43.872 42.510 0.125 0.000 1.922 191 c HN 1.068 nan 8.230 nan 0.000 0.439 192 E N 0.280 120.572 120.200 0.152 0.000 2.480 192 E HA 0.401 4.751 4.350 0.000 0.000 0.258 192 E C 0.886 177.585 176.600 0.164 0.000 0.984 192 E CA 1.863 58.362 56.400 0.166 0.000 0.930 192 E CB -0.102 29.707 29.700 0.181 0.000 0.936 192 E HN 1.447 nan 8.360 nan 0.000 0.466 193 G N 4.592 113.491 108.800 0.165 0.000 2.232 193 G HA2 -0.239 3.721 3.960 0.000 0.000 0.226 193 G HA3 -0.239 3.721 3.960 0.000 0.000 0.226 193 G C 0.723 175.733 174.900 0.183 0.000 0.996 193 G CA 0.246 45.445 45.100 0.165 0.000 0.626 193 G HN 0.599 nan 8.290 nan 0.000 0.509 194 D N 1.080 121.582 120.400 0.170 0.000 2.346 194 D HA 0.192 4.832 4.640 0.000 0.000 0.206 194 D C 1.371 177.773 176.300 0.170 0.000 1.001 194 D CA 0.712 54.810 54.000 0.165 0.000 0.871 194 D CB 0.141 41.028 40.800 0.144 0.000 0.943 194 D HN 0.378 nan 8.370 nan 0.000 0.518 195 S N -0.413 115.392 115.700 0.175 0.000 2.558 195 S HA 0.283 4.753 4.470 0.000 0.000 0.287 195 S C 1.616 176.283 174.600 0.110 0.000 1.321 195 S CA 0.761 59.067 58.200 0.178 0.000 1.048 195 S CB 0.960 64.317 63.200 0.263 0.000 0.844 195 S HN 0.465 nan 8.310 nan 0.000 0.512 196 G N 1.747 110.608 108.800 0.102 0.000 2.267 196 G HA2 -0.212 3.748 3.960 0.000 0.000 0.257 196 G HA3 -0.212 3.748 3.960 0.000 0.000 0.257 196 G C 0.455 175.455 174.900 0.168 0.000 0.998 196 G CA 0.042 45.201 45.100 0.099 0.000 0.620 196 G HN 1.158 nan 8.290 nan 0.000 0.529 197 G N 0.912 109.826 108.800 0.190 0.000 2.606 197 G HA2 0.551 4.512 3.960 0.000 0.000 0.252 197 G HA3 0.551 4.512 3.960 0.000 0.000 0.252 197 G C -1.962 173.091 174.900 0.255 0.000 1.206 197 G CA -0.169 45.058 45.100 0.212 0.000 0.861 197 G HN 0.350 nan 8.290 nan 0.000 0.561 198 P HA 0.247 nan 4.420 nan 0.000 0.285 198 P C -1.229 176.256 177.300 0.307 0.000 1.259 198 P CA -0.479 62.787 63.100 0.277 0.000 0.794 198 P CB 1.222 33.071 31.700 0.248 0.000 0.940 199 F N 5.320 125.377 119.950 0.179 0.000 2.361 199 F HA 0.386 4.913 4.527 0.000 0.000 0.364 199 F C -0.442 175.433 175.800 0.124 0.000 1.120 199 F CA -0.673 57.384 58.000 0.095 0.000 1.102 199 F CB 0.661 39.623 39.000 -0.064 0.000 1.183 199 F HN 0.163 nan 8.300 nan 0.000 0.476 200 V N 4.599 124.462 119.914 -0.084 0.000 2.815 200 V HA 0.698 4.819 4.120 0.000 0.000 0.314 200 V C -0.662 175.475 176.094 0.071 0.000 1.064 200 V CA -0.942 61.415 62.300 0.096 0.000 0.952 200 V CB 2.029 33.966 31.823 0.189 0.000 1.020 200 V HN 0.803 nan 8.190 nan 0.000 0.439 201 M N 2.937 122.649 119.600 0.186 0.000 2.393 201 M HA 0.517 4.997 4.480 0.000 0.000 0.299 201 M C -0.778 175.459 176.300 -0.104 0.000 1.103 201 M CA -0.546 54.783 55.300 0.050 0.000 0.910 201 M CB 2.587 35.202 32.600 0.025 0.000 1.659 201 M HN 0.809 nan 8.290 nan 0.000 0.445 202 K N 1.482 121.537 120.400 -0.575 0.000 2.248 202 K HA 0.326 4.646 4.320 0.000 0.000 0.281 202 K C 0.279 176.601 176.600 -0.463 0.000 1.054 202 K CA -0.118 55.585 56.287 -0.973 0.000 0.903 202 K CB 1.400 32.874 32.500 -1.710 0.000 1.077 202 K HN 0.753 nan 8.250 nan 0.000 0.474 203 S N 3.775 119.323 115.700 -0.254 0.000 2.163 203 S HA -0.136 4.334 4.470 0.000 0.000 0.151 203 S C 0.723 175.207 174.600 -0.193 0.000 1.382 203 S CA 1.214 59.317 58.200 -0.161 0.000 2.383 203 S CB -0.261 62.934 63.200 -0.008 0.000 0.325 203 S HN 1.015 nan 8.310 nan 0.000 0.349 204 N N 1.367 120.053 118.700 -0.023 0.000 2.231 204 N HA -0.319 4.421 4.740 0.000 0.000 0.232 204 N C 0.087 175.589 175.510 -0.014 0.000 1.357 204 N CA 1.833 54.884 53.050 0.001 0.000 0.795 204 N CB -2.341 36.175 38.487 0.047 0.000 1.266 204 N HN 0.716 nan 8.380 nan 0.000 0.616 205 N N -2.667 115.997 118.700 -0.061 0.000 2.828 205 N HA -0.218 4.523 4.740 0.000 0.000 0.248 205 N C -0.925 174.509 175.510 -0.126 0.000 1.044 205 N CA 1.406 54.393 53.050 -0.105 0.000 0.851 205 N CB -0.702 37.750 38.487 -0.057 0.000 1.136 205 N HN 0.670 nan 8.380 nan 0.000 0.572 206 R N -0.789 119.657 120.500 -0.089 0.000 2.486 206 R HA 0.363 4.703 4.340 0.000 0.000 0.286 206 R C -0.515 175.649 176.300 -0.227 0.000 0.999 206 R CA -0.514 55.515 56.100 -0.119 0.000 0.993 206 R CB 0.598 30.788 30.300 -0.183 0.000 1.084 206 R HN 0.109 nan 8.270 nan 0.000 0.487 207 W N 1.991 123.176 121.300 -0.190 0.000 2.316 207 W HA 0.241 4.901 4.660 0.000 0.000 0.311 207 W C -0.463 175.765 176.519 -0.485 0.000 1.217 207 W CA 0.079 57.284 57.345 -0.235 0.000 1.199 207 W CB 0.464 29.763 29.460 -0.269 0.000 1.202 207 W HN 0.400 nan 8.180 nan 0.000 0.528 208 Y N 1.376 121.669 120.300 -0.012 0.000 2.376 208 Y HA 0.203 4.753 4.550 0.000 0.000 0.340 208 Y C 0.213 176.104 175.900 -0.015 0.000 0.965 208 Y CA -1.370 56.702 58.100 -0.047 0.000 1.078 208 Y CB 1.727 40.168 38.460 -0.032 0.000 1.193 208 Y HN 0.315 nan 8.280 nan 0.000 0.452 209 Q N 3.525 123.381 119.800 0.094 0.000 2.344 209 Q HA 0.168 4.508 4.340 0.000 0.000 0.253 209 Q C 0.077 176.225 176.000 0.247 0.000 1.050 209 Q CA -0.284 55.603 55.803 0.139 0.000 0.912 209 Q CB 0.592 29.377 28.738 0.079 0.000 1.258 209 Q HN 0.761 nan 8.270 nan 0.000 0.443 210 M N 2.006 121.796 119.600 0.317 0.000 2.486 210 M HA 0.271 4.751 4.480 0.000 0.000 0.264 210 M C 0.727 177.275 176.300 0.412 0.000 1.125 210 M CA 0.578 56.051 55.300 0.289 0.000 1.144 210 M CB 0.097 32.810 32.600 0.189 0.000 1.353 210 M HN 0.572 nan 8.290 nan 0.000 0.466 211 G N 0.073 109.174 108.800 0.501 0.000 2.695 211 G HA2 0.727 4.687 3.960 0.000 0.000 0.290 211 G HA3 0.727 4.687 3.960 0.000 0.000 0.290 211 G C -1.499 173.620 174.900 0.366 0.000 1.410 211 G CA -0.613 44.736 45.100 0.415 0.000 0.844 211 G HN 0.124 nan 8.290 nan 0.000 0.478 212 I N 0.616 121.363 120.570 0.294 0.000 2.436 212 I HA 0.258 4.429 4.170 0.000 0.000 0.289 212 I C 0.064 176.348 176.117 0.278 0.000 1.010 212 I CA -1.078 60.394 61.300 0.286 0.000 1.098 212 I CB 2.317 40.444 38.000 0.211 0.000 1.266 212 I HN 0.138 nan 8.210 nan 0.000 0.434 213 V N 5.179 125.277 119.914 0.307 0.000 2.506 213 V HA -0.078 4.042 4.120 0.000 0.000 0.296 213 V C 0.917 177.058 176.094 0.077 0.000 1.004 213 V CA 0.833 63.186 62.300 0.088 0.000 1.150 213 V CB 0.437 32.361 31.823 0.167 0.000 0.911 213 V HN 0.989 nan 8.190 nan 0.000 0.476 214 S N 5.418 121.087 115.700 -0.053 0.000 2.942 214 S HA 0.342 4.812 4.470 0.000 0.000 0.220 214 S C 0.070 174.818 174.600 0.247 0.000 0.945 214 S CA 0.013 58.332 58.200 0.198 0.000 0.851 214 S CB 0.515 63.842 63.200 0.211 0.000 0.820 214 S HN 0.871 nan 8.310 nan 0.000 0.624 215 W N -0.077 121.181 121.300 -0.070 0.000 2.988 215 W HA 0.686 5.346 4.660 0.000 0.000 0.355 215 W C -0.303 176.236 176.519 0.034 0.000 1.233 215 W CA -0.516 56.793 57.345 -0.060 0.000 1.176 215 W CB 0.336 29.728 29.460 -0.114 0.000 1.477 215 W HN 0.506 nan 8.180 nan 0.000 0.582 216 G N -0.123 108.855 108.800 0.296 0.000 2.650 216 G HA2 0.530 4.490 3.960 0.000 0.000 0.310 216 G HA3 0.530 4.490 3.960 0.000 0.000 0.310 216 G C -1.659 173.436 174.900 0.326 0.000 1.270 216 G CA -0.746 44.470 45.100 0.193 0.000 0.810 216 G HN 0.492 nan 8.290 nan 0.000 0.493 220 c N 0.729 119.355 118.600 0.043 0.000 3.114 220 c HA 0.821 5.391 4.570 0.000 0.000 0.215 220 c C 0.226 174.337 174.090 0.036 0.000 1.759 220 c CA -0.582 55.778 56.329 0.050 0.000 1.455 220 c CB -1.585 40.968 42.510 0.072 0.000 2.528 220 c HN 0.593 nan 8.230 nan 0.000 0.511 221 R N 0.224 120.709 120.500 -0.026 0.000 3.329 221 R HA 0.136 4.476 4.340 0.000 0.000 0.251 221 R C -2.123 174.131 176.300 -0.077 0.000 1.023 221 R CA -0.691 55.388 56.100 -0.035 0.000 1.009 221 R CB 0.676 30.963 30.300 -0.021 0.000 1.250 221 R HN 0.190 nan 8.270 nan 0.000 0.518 222 D N 0.729 121.096 120.400 -0.056 0.000 2.458 222 D HA 0.215 4.856 4.640 0.000 0.000 0.243 222 D C 1.414 177.661 176.300 -0.089 0.000 1.146 222 D CA 2.176 56.134 54.000 -0.069 0.000 0.877 222 D CB 0.964 41.746 40.800 -0.029 0.000 1.176 222 D HN 0.770 nan 8.370 nan 0.000 0.461 223 G N 1.452 110.165 108.800 -0.145 0.000 2.179 223 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 223 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 223 G C 0.492 175.280 174.900 -0.187 0.000 0.977 223 G CA 0.485 45.522 45.100 -0.106 0.000 0.641 223 G HN 0.471 nan 8.290 nan 0.000 0.533 224 K N -0.746 119.444 120.400 -0.349 0.000 2.221 224 K HA 0.832 5.152 4.320 0.000 0.000 0.243 224 K C -0.665 175.541 176.600 -0.656 0.000 0.968 224 K CA -0.641 55.484 56.287 -0.270 0.000 0.846 224 K CB 1.192 33.652 32.500 -0.067 0.000 1.141 224 K HN 0.217 nan 8.250 nan 0.000 0.434 225 Y N -1.339 118.931 120.300 -0.051 0.000 2.581 225 Y HA 0.539 5.090 4.550 0.000 0.000 0.345 225 Y C 0.558 176.273 175.900 -0.308 0.000 1.036 225 Y CA -1.388 56.599 58.100 -0.189 0.000 1.042 225 Y CB 1.952 40.219 38.460 -0.322 0.000 1.289 225 Y HN 0.634 nan 8.280 nan 0.000 0.471 226 G N 0.786 109.507 108.800 -0.131 0.000 2.395 226 G HA2 0.501 4.461 3.960 0.000 0.000 0.283 226 G HA3 0.501 4.461 3.960 0.000 0.000 0.283 226 G C -1.493 172.986 174.900 -0.702 0.000 1.178 226 G CA -0.202 44.715 45.100 -0.306 0.000 0.837 226 G HN 0.320 nan 8.290 nan 0.000 0.518 227 F N 0.108 119.519 119.950 -0.898 0.000 2.450 227 F HA 0.578 5.105 4.527 0.000 0.000 0.332 227 F C -0.447 174.694 175.800 -1.099 0.000 1.093 227 F CA -0.411 56.990 58.000 -0.997 0.000 1.003 227 F CB 2.119 40.147 39.000 -1.620 0.000 1.151 227 F HN 0.320 nan 8.300 nan 0.000 0.474 228 Y N -0.220 119.746 120.300 -0.557 0.000 2.477 228 Y HA 0.369 4.920 4.550 0.000 0.000 0.347 228 Y C 0.034 175.626 175.900 -0.514 0.000 0.981 228 Y CA -1.374 56.350 58.100 -0.627 0.000 1.033 228 Y CB 1.838 39.598 38.460 -1.167 0.000 1.245 228 Y HN 0.426 nan 8.280 nan 0.000 0.455 229 T N 2.904 117.427 114.554 -0.051 0.000 2.853 229 T HA -0.053 4.297 4.350 0.000 0.000 0.298 229 T C -0.162 174.618 174.700 0.135 0.000 0.978 229 T CA 0.007 62.151 62.100 0.074 0.000 1.152 229 T CB -0.206 68.743 68.868 0.135 0.000 0.914 229 T HN 0.456 nan 8.240 nan 0.000 0.539 230 H N 4.418 123.575 119.070 0.145 0.000 3.157 230 H HA 0.154 4.710 4.556 0.000 0.000 0.260 230 H C 0.975 176.471 175.328 0.279 0.000 1.232 230 H CA -0.486 55.768 56.048 0.343 0.000 1.488 230 H CB 0.042 30.002 29.762 0.330 0.000 1.548 230 H HN 0.396 nan 8.280 nan 0.000 0.487 231 V N 6.031 126.214 119.914 0.449 0.000 2.343 231 V HA -0.276 3.844 4.120 0.000 0.000 0.247 231 V C 2.205 178.529 176.094 0.383 0.000 1.051 231 V CA 1.820 64.339 62.300 0.366 0.000 1.036 231 V CB -0.863 31.150 31.823 0.317 0.000 0.654 231 V HN 0.612 nan 8.190 nan 0.000 0.451 232 F N 1.097 121.253 119.950 0.344 0.000 2.171 232 F HA -0.134 4.393 4.527 0.000 0.000 0.300 232 F C 2.524 178.450 175.800 0.209 0.000 1.090 232 F CA 1.514 59.671 58.000 0.261 0.000 1.293 232 F CB -0.266 38.876 39.000 0.238 0.000 1.013 232 F HN -0.057 nan 8.300 nan 0.000 0.486 233 R N 0.439 120.998 120.500 0.099 0.000 2.152 233 R HA -0.033 4.307 4.340 0.000 0.000 0.232 233 R C 1.700 177.940 176.300 -0.099 0.000 1.117 233 R CA 1.045 57.041 56.100 -0.173 0.000 0.981 233 R CB -0.806 29.342 30.300 -0.253 0.000 0.870 233 R HN 0.381 nan 8.270 nan 0.000 0.451 234 L N 0.036 121.282 121.223 0.039 0.000 2.769 234 L HA 0.154 4.494 4.340 0.000 0.000 0.240 234 L C 1.795 178.770 176.870 0.175 0.000 1.163 234 L CA -0.108 54.810 54.840 0.130 0.000 0.962 234 L CB 0.225 42.388 42.059 0.173 0.000 1.258 234 L HN -0.123 nan 8.230 nan 0.000 0.513 235 K N 1.153 121.567 120.400 0.024 0.000 2.097 235 K HA -0.197 4.123 4.320 0.000 0.000 0.206 235 K C 2.065 178.665 176.600 0.000 0.000 1.049 235 K CA 1.450 57.745 56.287 0.013 0.000 0.933 235 K CB 0.084 32.535 32.500 -0.082 0.000 0.717 235 K HN 0.086 nan 8.250 nan 0.000 0.442 236 K N -0.914 119.477 120.400 -0.016 0.000 2.097 236 K HA -0.196 4.125 4.320 0.000 0.000 0.206 236 K C 1.923 178.552 176.600 0.047 0.000 1.049 236 K CA 1.620 57.906 56.287 -0.001 0.000 0.933 236 K CB -0.305 32.195 32.500 -0.001 0.000 0.717 236 K HN 0.355 nan 8.250 nan 0.000 0.442 237 W N 1.450 122.732 121.300 -0.031 0.000 2.381 237 W HA -0.108 4.552 4.660 0.000 0.000 0.301 237 W C 1.470 177.937 176.519 -0.088 0.000 1.205 237 W CA 1.271 58.591 57.345 -0.041 0.000 1.285 237 W CB -0.189 29.302 29.460 0.050 0.000 1.133 237 W HN -0.031 nan 8.180 nan 0.000 0.521 238 I N 0.523 121.049 120.570 -0.074 0.000 2.163 238 I HA -0.404 3.767 4.170 0.000 0.000 0.243 238 I C 2.702 178.532 176.117 -0.478 0.000 1.085 238 I CA 2.119 63.213 61.300 -0.343 0.000 1.347 238 I CB -0.908 37.049 38.000 -0.071 0.000 1.044 238 I HN 0.144 nan 8.210 nan 0.000 0.408 239 Q N 1.377 120.999 119.800 -0.296 0.000 2.084 239 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 239 Q C 2.274 178.075 176.000 -0.332 0.000 0.978 239 Q CA 1.756 57.392 55.803 -0.279 0.000 0.844 239 Q CB -0.025 28.620 28.738 -0.155 0.000 0.898 239 Q HN 0.358 nan 8.270 nan 0.000 0.426 240 K N -0.442 119.758 120.400 -0.332 0.000 2.063 240 K HA -0.149 4.172 4.320 0.000 0.000 0.208 240 K C 1.955 178.282 176.600 -0.455 0.000 1.048 240 K CA 1.526 57.620 56.287 -0.322 0.000 0.928 240 K CB 0.003 32.350 32.500 -0.256 0.000 0.713 240 K HN 0.120 nan 8.250 nan 0.000 0.442 241 V N 1.228 120.700 119.914 -0.737 0.000 2.358 241 V HA -0.226 3.894 4.120 0.000 0.000 0.246 241 V C 2.167 177.778 176.094 -0.805 0.000 1.047 241 V CA 1.628 63.398 62.300 -0.883 0.000 1.035 241 V CB -0.258 30.781 31.823 -1.307 0.000 0.658 241 V HN 0.313 nan 8.190 nan 0.000 0.452 242 I N -0.613 119.452 120.570 -0.842 0.000 2.353 242 I HA -0.091 4.079 4.170 0.000 0.000 0.248 242 I C 1.027 176.924 176.117 -0.368 0.000 1.119 242 I CA 0.690 61.501 61.300 -0.815 0.000 1.417 242 I CB -0.209 37.215 38.000 -0.959 0.000 1.078 242 I HN 0.338 nan 8.210 nan 0.000 0.421 243 D N 0.000 120.219 120.400 -0.302 0.000 6.856 243 D HA 0.000 4.640 4.640 0.000 0.000 0.175 243 D CA 0.000 53.900 54.000 -0.167 0.000 0.868 243 D CB 0.000 40.713 40.800 -0.144 0.000 0.688 243 D HN 0.000 nan 8.370 nan 0.000 0.683