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 1a4w_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 EXXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.147 176.117 0.051 0.000 1.063 16 I CA 0.000 61.330 61.300 0.051 0.000 1.566 16 I CB 0.000 38.012 38.000 0.019 0.000 1.214 17 V N 5.566 125.516 119.914 0.061 0.000 2.394 17 V HA 0.459 4.524 4.120 -0.092 0.000 0.282 17 V C 0.746 176.874 176.094 0.058 0.000 1.031 17 V CA -0.339 61.994 62.300 0.055 0.000 0.881 17 V CB 1.233 33.090 31.823 0.056 0.000 0.982 17 V HN 0.869 nan 8.190 nan 0.000 0.451 18 E N 1.687 121.913 120.200 0.043 0.000 2.694 18 E HA -0.171 4.123 4.350 -0.092 0.000 0.272 18 E C 0.624 177.249 176.600 0.040 0.000 1.040 18 E CA 0.904 57.327 56.400 0.038 0.000 0.809 18 E CB -1.104 28.621 29.700 0.042 0.000 1.389 18 E HN 0.982 nan 8.360 nan 0.000 0.413 19 G N 0.217 109.037 108.800 0.034 0.000 2.606 19 G HA2 0.684 4.589 3.960 -0.092 0.000 0.262 19 G HA3 0.684 4.589 3.960 -0.092 0.000 0.262 19 G C -0.048 174.859 174.900 0.012 0.000 1.394 19 G CA 0.392 45.507 45.100 0.024 0.000 1.044 19 G HN 0.387 nan 8.290 nan 0.000 0.553 20 S N -1.286 114.414 115.700 -0.001 0.000 2.579 20 S HA 0.443 4.858 4.470 -0.092 0.000 0.272 20 S C -1.689 172.901 174.600 -0.016 0.000 1.141 20 S CA -0.848 57.351 58.200 -0.002 0.000 0.843 20 S CB 1.970 65.174 63.200 0.006 0.000 1.122 20 S HN 0.349 nan 8.310 nan 0.000 0.468 21 D N 1.862 122.259 120.400 -0.006 0.000 2.458 21 D HA 0.500 5.085 4.640 -0.092 0.000 0.243 21 D C 0.633 176.939 176.300 0.010 0.000 1.146 21 D CA 0.641 54.638 54.000 -0.005 0.000 0.877 21 D CB 0.855 41.672 40.800 0.027 0.000 1.176 21 D HN 0.878 nan 8.370 nan 0.000 0.461 22 A N 3.029 125.849 122.820 0.000 0.000 2.366 22 A HA 0.198 4.463 4.320 -0.092 0.000 0.249 22 A C 0.523 178.180 177.584 0.121 0.000 1.084 22 A CA -0.392 51.657 52.037 0.019 0.000 0.794 22 A CB 0.313 19.292 19.000 -0.036 0.000 1.034 22 A HN 0.566 nan 8.150 nan 0.000 0.491 23 E N 0.508 120.723 120.200 0.024 0.000 2.374 23 E HA 0.231 4.525 4.350 -0.092 0.000 0.260 23 E C -0.225 176.327 176.600 -0.080 0.000 1.101 23 E CA -0.607 55.781 56.400 -0.020 0.000 0.907 23 E CB 0.551 30.224 29.700 -0.045 0.000 1.014 23 E HN 0.451 nan 8.360 nan 0.000 0.427 24 I N 1.558 122.021 120.570 -0.178 0.000 2.752 24 I HA -0.030 4.084 4.170 -0.092 0.000 0.287 24 I C 1.549 177.611 176.117 -0.091 0.000 1.188 24 I CA 0.907 62.074 61.300 -0.222 0.000 1.427 24 I CB -0.250 37.631 38.000 -0.198 0.000 1.365 24 I HN 0.921 nan 8.210 nan 0.000 0.585 25 G N 5.320 114.095 108.800 -0.040 0.000 2.187 25 G HA2 -0.345 3.560 3.960 -0.092 0.000 0.261 25 G HA3 -0.345 3.560 3.960 -0.092 0.000 0.261 25 G C 1.026 175.782 174.900 -0.240 0.000 1.000 25 G CA 0.741 45.779 45.100 -0.103 0.000 0.718 25 G HN 0.657 nan 8.290 nan 0.000 0.519 26 M N -0.135 119.326 119.600 -0.233 0.000 2.319 26 M HA 0.147 4.571 4.480 -0.092 0.000 0.265 26 M C 1.463 177.425 176.300 -0.563 0.000 1.068 26 M CA 1.796 56.908 55.300 -0.313 0.000 1.118 26 M CB 0.248 32.721 32.600 -0.212 0.000 1.395 26 M HN 0.432 nan 8.290 nan 0.000 0.435 27 S N 0.390 115.720 115.700 -0.617 0.000 2.204 27 S HA 0.341 4.755 4.470 -0.092 0.000 0.147 27 S C -2.172 171.791 174.600 -1.062 0.000 1.711 27 S CA -1.314 56.279 58.200 -1.011 0.000 1.274 27 S CB 0.614 63.472 63.200 -0.570 0.000 1.257 27 S HN 0.135 nan 8.310 nan 0.000 0.404 28 P HA 0.120 nan 4.420 nan 0.000 0.236 28 P C 0.597 177.678 177.300 -0.365 0.000 1.177 28 P CA 0.291 63.035 63.100 -0.592 0.000 0.773 28 P CB -0.339 31.124 31.700 -0.395 0.000 0.878 29 W N -0.908 120.365 121.300 -0.044 0.000 3.290 29 W HA 0.430 5.040 4.660 -0.083 0.000 0.287 29 W C 0.503 177.034 176.519 0.021 0.000 1.288 29 W CA -0.677 56.652 57.345 -0.026 0.000 1.725 29 W CB -1.407 28.026 29.460 -0.044 0.000 1.103 29 W HN -0.160 nan 8.180 nan 0.000 0.670 30 Q N 2.266 122.055 119.800 -0.018 0.000 2.289 30 Q HA 0.293 4.577 4.340 -0.092 0.000 0.273 30 Q C -0.617 175.512 176.000 0.215 0.000 1.029 30 Q CA 0.229 56.087 55.803 0.092 0.000 0.896 30 Q CB 0.871 29.547 28.738 -0.104 0.000 1.182 30 Q HN 0.132 nan 8.270 nan 0.000 0.385 31 V N 5.353 125.434 119.914 0.279 0.000 2.815 31 V HA 0.513 4.578 4.120 -0.092 0.000 0.314 31 V C -0.298 176.030 176.094 0.390 0.000 1.064 31 V CA -0.953 61.522 62.300 0.291 0.000 0.952 31 V CB 1.894 33.850 31.823 0.222 0.000 1.020 31 V HN 0.951 nan 8.190 nan 0.000 0.439 32 M N 3.739 123.500 119.600 0.269 0.000 2.243 32 M HA 0.586 5.011 4.480 -0.092 0.000 0.324 32 M C -1.969 174.430 176.300 0.164 0.000 1.031 32 M CA -0.786 54.633 55.300 0.199 0.000 0.949 32 M CB 1.455 33.943 32.600 -0.187 0.000 1.615 32 M HN 0.503 nan 8.290 nan 0.000 0.430 33 L N 5.749 127.080 121.223 0.179 0.000 2.281 33 L HA 0.455 4.740 4.340 -0.092 0.000 0.285 33 L C -1.394 175.577 176.870 0.169 0.000 1.074 33 L CA 0.460 55.390 54.840 0.150 0.000 0.817 33 L CB 0.770 42.895 42.059 0.109 0.000 1.168 33 L HN 0.624 nan 8.230 nan 0.000 0.434 34 F N 4.371 124.319 119.950 -0.004 0.000 2.507 34 F HA 0.525 5.009 4.527 -0.071 0.000 0.328 34 F C 0.472 176.262 175.800 -0.017 0.000 1.136 34 F CA -0.712 57.273 58.000 -0.025 0.000 0.930 34 F CB 1.006 39.978 39.000 -0.046 0.000 1.166 34 F HN 0.487 nan 8.300 nan 0.000 0.436 35 R N 1.794 121.923 120.500 -0.618 0.000 3.066 35 R HA 0.302 4.587 4.340 -0.092 0.000 0.220 35 R C -0.255 175.786 176.300 -0.432 0.000 1.122 35 R CA -0.289 55.566 56.100 -0.407 0.000 1.083 35 R CB 0.362 30.460 30.300 -0.337 0.000 0.947 35 R HN 0.614 nan 8.270 nan 0.000 0.495 36 S N 1.371 117.010 115.700 -0.102 0.000 2.465 36 S HA 0.201 4.616 4.470 -0.092 0.000 0.280 36 S C -1.993 172.557 174.600 -0.083 0.000 1.232 36 S CA -1.551 56.602 58.200 -0.078 0.000 1.066 36 S CB 0.398 63.572 63.200 -0.044 0.000 0.929 36 S HN 0.308 nan 8.310 nan 0.000 0.494 37 P HA 0.089 nan 4.420 nan 0.000 0.271 37 P C -0.653 176.548 177.300 -0.166 0.000 1.233 37 P CA -0.251 62.794 63.100 -0.092 0.000 0.789 37 P CB 0.342 31.994 31.700 -0.079 0.000 0.951 38 Q N 1.235 120.947 119.800 -0.147 0.000 2.304 38 Q HA 0.249 4.533 4.340 -0.092 0.000 0.260 38 Q C 0.188 175.962 176.000 -0.377 0.000 0.965 38 Q CA 0.240 55.874 55.803 -0.281 0.000 0.898 38 Q CB 0.663 29.444 28.738 0.072 0.000 1.196 38 Q HN 0.532 nan 8.270 nan 0.000 0.402 39 E N 1.125 120.832 120.200 -0.823 0.000 2.389 39 E HA 0.224 4.519 4.350 -0.092 0.000 0.281 39 E C -1.548 174.780 176.600 -0.453 0.000 1.072 39 E CA -0.927 55.232 56.400 -0.402 0.000 0.845 39 E CB 0.490 30.065 29.700 -0.208 0.000 1.239 39 E HN 0.351 nan 8.360 nan 0.000 0.434 40 L N 2.217 123.391 121.223 -0.081 0.000 2.361 40 L HA 0.150 4.435 4.340 -0.092 0.000 0.278 40 L C -0.261 176.608 176.870 -0.002 0.000 1.113 40 L CA -0.244 54.624 54.840 0.046 0.000 0.849 40 L CB 0.626 42.750 42.059 0.108 0.000 1.155 40 L HN 0.736 nan 8.230 nan 0.000 0.452 41 L N 4.708 125.932 121.223 0.003 0.000 2.168 41 L HA 0.256 4.541 4.340 -0.092 0.000 0.203 41 L C 0.520 177.431 176.870 0.068 0.000 1.078 41 L CA 0.684 55.531 54.840 0.011 0.000 0.780 41 L CB -0.361 41.692 42.059 -0.011 0.000 0.939 41 L HN 0.838 nan 8.230 nan 0.000 0.451 42 c N -3.419 115.246 118.600 0.109 0.000 3.165 42 c HA 0.554 5.069 4.570 -0.092 0.000 0.345 42 c C 0.477 174.687 174.090 0.199 0.000 1.367 42 c CA -1.021 55.388 56.329 0.134 0.000 1.205 42 c CB 0.701 43.255 42.510 0.072 0.000 1.447 42 c HN 0.445 nan 8.230 nan 0.000 0.451 43 G N 0.133 109.059 108.800 0.211 0.000 2.557 43 G HA2 0.876 4.780 3.960 -0.092 0.000 0.292 43 G HA3 0.876 4.780 3.960 -0.092 0.000 0.292 43 G C -0.424 174.595 174.900 0.198 0.000 1.237 43 G CA 0.520 45.775 45.100 0.257 0.000 0.978 43 G HN 1.831 nan 8.290 nan 0.000 0.498 44 A N -1.285 121.665 122.820 0.217 0.000 2.438 44 A HA 0.832 5.096 4.320 -0.092 0.000 0.301 44 A C -0.465 177.250 177.584 0.219 0.000 1.101 44 A CA 0.246 52.400 52.037 0.195 0.000 0.621 44 A CB 0.853 19.961 19.000 0.180 0.000 1.350 44 A HN 2.208 nan 8.150 nan 0.000 0.496 45 S N -0.873 114.956 115.700 0.216 0.000 2.541 45 S HA 0.665 5.080 4.470 -0.092 0.000 0.271 45 S C -1.487 173.246 174.600 0.222 0.000 1.133 45 S CA -0.515 57.829 58.200 0.240 0.000 0.876 45 S CB 1.415 64.750 63.200 0.225 0.000 1.105 45 S HN 1.936 nan 8.310 nan 0.000 0.470 46 L N 3.504 124.871 121.223 0.241 0.000 2.255 46 L HA 0.579 4.863 4.340 -0.092 0.000 0.289 46 L C 0.513 177.472 176.870 0.148 0.000 1.046 46 L CA -0.478 54.480 54.840 0.197 0.000 0.816 46 L CB 0.563 42.727 42.059 0.175 0.000 1.197 46 L HN 0.864 nan 8.230 nan 0.000 0.427 47 I N 1.187 121.850 120.570 0.155 0.000 4.057 47 I HA 0.387 4.502 4.170 -0.092 0.000 0.334 47 I C 0.445 176.634 176.117 0.120 0.000 1.308 47 I CA 0.242 61.599 61.300 0.096 0.000 1.125 47 I CB 0.137 38.194 38.000 0.094 0.000 1.034 47 I HN 0.601 nan 8.210 nan 0.000 0.401 48 S N 0.767 116.592 115.700 0.208 0.000 2.727 48 S HA 0.190 4.605 4.470 -0.092 0.000 0.278 48 S C 0.042 174.872 174.600 0.384 0.000 1.186 48 S CA 0.041 58.410 58.200 0.283 0.000 0.836 48 S CB 1.000 64.390 63.200 0.315 0.000 1.186 48 S HN 0.311 nan 8.310 nan 0.000 0.499 49 D N -0.025 120.633 120.400 0.429 0.000 2.347 49 D HA 0.056 4.641 4.640 -0.092 0.000 0.215 49 D C 1.190 177.579 176.300 0.148 0.000 0.976 49 D CA 0.380 54.571 54.000 0.319 0.000 0.884 49 D CB -0.068 40.711 40.800 -0.035 0.000 0.915 49 D HN 0.318 nan 8.370 nan 0.000 0.526 50 R N -1.287 119.279 120.500 0.109 0.000 2.509 50 R HA 0.184 4.469 4.340 -0.092 0.000 0.297 50 R C -0.864 175.252 176.300 -0.306 0.000 0.951 50 R CA -0.173 55.861 56.100 -0.110 0.000 1.103 50 R CB 0.374 30.561 30.300 -0.189 0.000 1.283 50 R HN 0.084 nan 8.270 nan 0.000 0.534 51 W N -0.049 121.311 121.300 0.100 0.000 2.702 51 W HA 0.504 5.109 4.660 -0.092 0.000 0.331 51 W C -0.538 176.045 176.519 0.106 0.000 1.049 51 W CA -0.681 56.719 57.345 0.092 0.000 1.230 51 W CB 1.852 31.348 29.460 0.060 0.000 1.408 51 W HN -0.428 nan 8.180 nan 0.000 0.492 52 V N 4.748 124.875 119.914 0.354 0.000 2.540 52 V HA 0.428 4.493 4.120 -0.092 0.000 0.302 52 V C -0.862 175.400 176.094 0.281 0.000 1.035 52 V CA -1.021 61.440 62.300 0.268 0.000 0.873 52 V CB 1.509 33.449 31.823 0.195 0.000 0.992 52 V HN 0.351 nan 8.190 nan 0.000 0.428 53 L N 4.595 125.961 121.223 0.238 0.000 2.322 53 L HA 0.896 5.181 4.340 -0.092 0.000 0.279 53 L C -0.014 176.972 176.870 0.194 0.000 1.036 53 L CA 0.964 55.939 54.840 0.225 0.000 0.807 53 L CB 1.881 44.060 42.059 0.199 0.000 1.226 53 L HN 0.848 nan 8.230 nan 0.000 0.433 54 T N 2.603 117.263 114.554 0.176 0.000 2.665 54 T HA 0.767 5.062 4.350 -0.092 0.000 0.303 54 T C -1.523 173.217 174.700 0.066 0.000 1.334 54 T CA -0.058 62.112 62.100 0.116 0.000 1.011 54 T CB 1.091 70.015 68.868 0.093 0.000 1.573 54 T HN 0.860 nan 8.240 nan 0.000 0.492 55 A N 0.820 123.623 122.820 -0.029 0.000 2.328 55 A HA 0.702 4.966 4.320 -0.092 0.000 0.284 55 A C 1.501 178.944 177.584 -0.235 0.000 1.160 55 A CA 0.302 52.259 52.037 -0.133 0.000 0.818 55 A CB 0.239 19.104 19.000 -0.225 0.000 1.087 55 A HN 1.210 nan 8.150 nan 0.000 0.504 56 A N 1.775 124.428 122.820 -0.279 0.000 1.986 56 A HA -0.207 4.058 4.320 -0.092 0.000 0.220 56 A C 1.788 179.149 177.584 -0.372 0.000 1.171 56 A CA 1.895 53.656 52.037 -0.461 0.000 0.640 56 A CB -1.038 17.350 19.000 -1.020 0.000 0.811 56 A HN 1.106 nan 8.150 nan 0.000 0.451 57 H N -2.052 116.909 119.070 -0.182 0.000 2.545 57 H HA -0.051 4.449 4.556 -0.092 0.000 0.282 57 H C 1.785 177.140 175.328 0.045 0.000 1.020 57 H CA 1.215 57.300 56.048 0.062 0.000 1.243 57 H CB -0.744 29.132 29.762 0.190 0.000 1.377 57 H HN 0.433 nan 8.280 nan 0.000 0.581 58 c N 0.825 119.235 118.600 -0.317 0.000 2.446 58 c HA 0.097 4.611 4.570 -0.092 0.000 0.279 58 c C 1.145 175.211 174.090 -0.041 0.000 1.366 58 c CA -0.265 55.975 56.329 -0.149 0.000 1.763 58 c CB -0.747 41.664 42.510 -0.164 0.000 1.929 58 c HN 0.299 nan 8.230 nan 0.000 0.509 59 L N 0.485 121.678 121.223 -0.050 0.000 2.387 59 L HA 0.430 4.714 4.340 -0.092 0.000 0.266 59 L C 0.826 177.692 176.870 -0.007 0.000 1.059 59 L CA 0.386 55.213 54.840 -0.022 0.000 0.801 59 L CB 0.819 42.865 42.059 -0.023 0.000 1.223 59 L HN 0.198 nan 8.230 nan 0.000 0.456 60 T N -2.814 111.726 114.554 -0.023 0.000 2.948 60 T HA 0.372 4.667 4.350 -0.092 0.000 0.285 60 T C 0.890 175.576 174.700 -0.024 0.000 1.019 60 T CA -0.482 61.602 62.100 -0.025 0.000 1.013 60 T CB 1.090 69.942 68.868 -0.025 0.000 1.117 60 T HN 0.491 nan 8.240 nan 0.000 0.533 61 E N 1.096 121.278 120.200 -0.031 0.000 2.108 61 E HA -0.177 4.118 4.350 -0.092 0.000 0.203 61 E C 2.629 179.216 176.600 -0.020 0.000 1.022 61 E CA 2.517 58.898 56.400 -0.030 0.000 0.823 61 E CB -0.957 28.717 29.700 -0.044 0.000 0.744 61 E HN 0.855 nan 8.360 nan 0.000 0.456 62 N N 0.896 119.584 118.700 -0.021 0.000 2.453 62 N HA -0.132 4.553 4.740 -0.092 0.000 0.183 62 N C 1.275 176.776 175.510 -0.015 0.000 1.041 62 N CA 1.426 54.466 53.050 -0.017 0.000 0.900 62 N CB -0.506 nan 38.487 nan 0.000 0.961 62 N HN 0.103 nan 8.380 nan 0.000 0.443 63 D N -0.535 119.854 120.400 -0.019 0.000 2.277 63 D HA 0.142 4.727 4.640 -0.092 0.000 0.208 63 D C 0.398 176.685 176.300 -0.023 0.000 0.962 63 D CA 0.458 54.443 54.000 -0.025 0.000 0.865 63 D CB 0.358 41.139 40.800 -0.031 0.000 0.939 63 D HN 0.544 nan 8.370 nan 0.000 0.510 64 L N -0.372 120.848 121.223 -0.005 0.000 2.283 64 L HA 0.549 4.834 4.340 -0.092 0.000 0.259 64 L C -0.494 176.405 176.870 0.049 0.000 1.027 64 L CA -0.949 53.901 54.840 0.016 0.000 0.828 64 L CB 2.028 44.099 42.059 0.020 0.000 1.380 64 L HN -0.320 nan 8.230 nan 0.000 0.425 65 L N 0.460 121.742 121.223 0.098 0.000 2.371 65 L HA 0.632 4.916 4.340 -0.092 0.000 0.262 65 L C -1.054 175.894 176.870 0.129 0.000 1.006 65 L CA -0.956 53.954 54.840 0.115 0.000 0.818 65 L CB 2.629 44.781 42.059 0.156 0.000 1.354 65 L HN 0.188 nan 8.230 nan 0.000 0.415 66 V N 2.260 122.232 119.914 0.096 0.000 2.370 66 V HA 0.442 4.507 4.120 -0.092 0.000 0.279 66 V C -0.235 175.903 176.094 0.074 0.000 1.029 66 V CA -0.471 61.887 62.300 0.097 0.000 0.870 66 V CB 1.537 33.411 31.823 0.086 0.000 0.984 66 V HN 0.641 nan 8.190 nan 0.000 0.451 67 R N 6.080 126.615 120.500 0.059 0.000 2.310 67 R HA 0.659 4.944 4.340 -0.092 0.000 0.324 67 R C -1.015 175.314 176.300 0.048 0.000 0.955 67 R CA -0.392 55.711 56.100 0.004 0.000 0.830 67 R CB 1.530 31.761 30.300 -0.115 0.000 1.154 67 R HN 0.586 nan 8.270 nan 0.000 0.458 68 I N 0.658 121.267 120.570 0.066 0.000 2.562 68 I HA 0.424 4.539 4.170 -0.092 0.000 0.301 68 I C 1.039 177.210 176.117 0.090 0.000 1.003 68 I CA -0.644 60.720 61.300 0.106 0.000 1.127 68 I CB 2.007 40.081 38.000 0.124 0.000 1.304 68 I HN 0.892 nan 8.210 nan 0.000 0.446 69 G N 3.457 112.326 108.800 0.115 0.000 2.141 69 G HA2 -0.217 3.687 3.960 -0.092 0.000 0.242 69 G HA3 -0.217 3.687 3.960 -0.092 0.000 0.242 69 G C 0.145 175.086 174.900 0.067 0.000 0.982 69 G CA -0.298 44.866 45.100 0.106 0.000 0.662 69 G HN 0.623 nan 8.290 nan 0.000 0.527 70 K N -1.265 119.209 120.400 0.123 0.000 2.138 70 K HA 0.576 4.841 4.320 -0.092 0.000 0.251 70 K C 0.776 177.581 176.600 0.342 0.000 1.015 70 K CA -0.038 56.329 56.287 0.133 0.000 0.917 70 K CB 0.992 33.482 32.500 -0.015 0.000 1.021 70 K HN 0.343 nan 8.250 nan 0.000 0.485 71 H N -0.712 118.452 119.070 0.158 0.000 1.955 71 H HA 0.103 4.592 4.556 -0.112 0.000 0.196 71 H C 0.037 175.541 175.328 0.293 0.000 0.891 71 H CA 0.173 56.343 56.048 0.204 0.000 1.001 71 H CB 0.403 30.184 29.762 0.031 0.000 1.195 71 H HN 0.468 nan 8.280 nan 0.000 0.384 72 S N 0.717 116.467 115.700 0.082 0.000 2.549 72 S HA 0.089 4.504 4.470 -0.092 0.000 0.279 72 S C 1.443 175.956 174.600 -0.146 0.000 1.321 72 S CA -0.190 58.001 58.200 -0.014 0.000 1.054 72 S CB 0.883 64.064 63.200 -0.032 0.000 0.899 72 S HN 0.539 nan 8.310 nan 0.000 0.497 73 R N 2.717 123.131 120.500 -0.144 0.000 2.075 73 R HA -0.046 4.238 4.340 -0.092 0.000 0.232 73 R C 1.596 177.700 176.300 -0.325 0.000 1.126 73 R CA 2.018 57.866 56.100 -0.420 0.000 0.963 73 R CB -0.520 29.740 30.300 -0.067 0.000 0.858 73 R HN 0.678 nan 8.270 nan 0.000 0.435 74 T N -0.667 113.792 114.554 -0.159 0.000 2.971 74 T HA 0.249 4.544 4.350 -0.092 0.000 0.252 74 T C 0.265 174.908 174.700 -0.095 0.000 1.022 74 T CA 0.293 62.331 62.100 -0.104 0.000 0.980 74 T CB 0.271 69.117 68.868 -0.037 0.000 1.044 74 T HN 0.338 nan 8.240 nan 0.000 0.501 75 R N 0.651 121.092 120.500 -0.098 0.000 2.539 75 R HA 0.575 4.860 4.340 -0.092 0.000 0.275 75 R C -0.123 176.122 176.300 -0.092 0.000 1.077 75 R CA -0.428 55.629 56.100 -0.071 0.000 1.097 75 R CB -0.473 nan 30.300 nan 0.000 1.018 75 R HN 0.447 nan 8.270 nan 0.000 0.483 76 Y N 1.436 121.652 120.300 -0.140 0.000 2.561 76 Y HA 0.621 5.142 4.550 -0.049 0.000 0.422 76 Y C 0.233 176.061 175.900 -0.120 0.000 1.402 76 Y CA -0.715 57.292 58.100 -0.155 0.000 1.876 76 Y CB 0.995 39.375 38.460 -0.133 0.000 1.768 76 Y HN 0.769 nan 8.280 nan 0.000 0.631 77 R N 0.800 120.895 120.500 -0.674 0.000 2.633 77 R HA 0.236 4.521 4.340 -0.092 0.000 0.256 77 R C -1.000 175.154 176.300 -0.244 0.000 1.131 77 R CA -0.588 55.241 56.100 -0.452 0.000 0.994 77 R CB 0.874 30.972 30.300 -0.336 0.000 1.261 77 R HN 0.710 nan 8.270 nan 0.000 0.446 78 N N 0.133 118.737 118.700 -0.161 0.000 2.936 78 N HA -0.187 4.498 4.740 -0.092 0.000 0.236 78 N C 0.308 175.754 175.510 -0.106 0.000 0.930 78 N CA 1.921 54.919 53.050 -0.086 0.000 0.966 78 N CB -1.000 37.451 38.487 -0.059 0.000 1.090 78 N HN 0.694 nan 8.380 nan 0.000 0.592 79 I N -0.099 120.354 120.570 -0.195 0.000 3.345 79 I HA 0.015 4.130 4.170 -0.092 0.000 0.258 79 I C 1.062 177.097 176.117 -0.137 0.000 1.134 79 I CA 0.056 61.218 61.300 -0.230 0.000 1.457 79 I CB -0.010 37.739 38.000 -0.418 0.000 1.425 79 I HN 0.181 nan 8.210 nan 0.000 0.461 80 E N 2.763 122.850 120.200 -0.189 0.000 2.349 80 E HA 0.287 4.581 4.350 -0.092 0.000 0.265 80 E C -0.806 175.770 176.600 -0.039 0.000 1.064 80 E CA -0.486 55.848 56.400 -0.109 0.000 0.886 80 E CB 1.289 30.889 29.700 -0.167 0.000 1.036 80 E HN -0.126 nan 8.360 nan 0.000 0.413 81 K N 2.182 122.595 120.400 0.022 0.000 2.316 81 K HA 0.515 4.780 4.320 -0.092 0.000 0.251 81 K C -0.922 175.713 176.600 0.059 0.000 0.934 81 K CA -0.790 55.530 56.287 0.056 0.000 0.802 81 K CB 1.676 34.218 32.500 0.071 0.000 1.171 81 K HN 0.558 nan 8.250 nan 0.000 0.426 82 I N 1.713 122.322 120.570 0.065 0.000 2.433 82 I HA 0.420 4.535 4.170 -0.092 0.000 0.292 82 I C -0.352 175.790 176.117 0.041 0.000 1.001 82 I CA -0.578 60.751 61.300 0.050 0.000 1.119 82 I CB 2.004 40.030 38.000 0.044 0.000 1.289 82 I HN 0.406 nan 8.210 nan 0.000 0.438 83 S N 6.161 121.885 115.700 0.041 0.000 2.599 83 S HA 0.663 5.077 4.470 -0.092 0.000 0.287 83 S C -0.526 174.090 174.600 0.026 0.000 1.105 83 S CA -0.982 57.235 58.200 0.029 0.000 0.899 83 S CB 2.303 65.518 63.200 0.025 0.000 1.100 83 S HN 0.447 nan 8.310 nan 0.000 0.482 84 M N 1.815 121.421 119.600 0.009 0.000 2.367 84 M HA 0.465 4.889 4.480 -0.092 0.000 0.339 84 M C -1.060 175.232 176.300 -0.014 0.000 1.177 84 M CA -0.510 54.791 55.300 0.001 0.000 1.068 84 M CB 0.761 33.357 32.600 -0.006 0.000 1.602 84 M HN 0.430 nan 8.290 nan 0.000 0.457 85 L N 1.255 122.469 121.223 -0.016 0.000 2.325 85 L HA 0.277 4.562 4.340 -0.092 0.000 0.279 85 L C 1.134 177.973 176.870 -0.052 0.000 1.054 85 L CA -0.099 54.720 54.840 -0.035 0.000 0.804 85 L CB 1.192 43.237 42.059 -0.023 0.000 1.200 85 L HN 0.825 nan 8.230 nan 0.000 0.436 86 E N 1.287 121.439 120.200 -0.079 0.000 2.166 86 E HA 0.053 4.348 4.350 -0.092 0.000 0.192 86 E C -0.005 176.542 176.600 -0.088 0.000 0.967 86 E CA 0.546 56.899 56.400 -0.078 0.000 0.840 86 E CB 0.724 30.368 29.700 -0.095 0.000 0.795 86 E HN 0.272 nan 8.360 nan 0.000 0.470 87 K N 0.418 120.747 120.400 -0.118 0.000 2.572 87 K HA 0.378 4.643 4.320 -0.092 0.000 0.263 87 K C -1.736 174.708 176.600 -0.260 0.000 0.932 87 K CA -0.497 55.658 56.287 -0.221 0.000 0.838 87 K CB 1.388 33.761 32.500 -0.212 0.000 1.366 87 K HN 0.028 nan 8.250 nan 0.000 0.425 88 I N 3.575 123.942 120.570 -0.339 0.000 2.441 88 I HA 0.397 4.512 4.170 -0.092 0.000 0.295 88 I C -0.905 174.983 176.117 -0.382 0.000 0.994 88 I CA -0.949 60.234 61.300 -0.195 0.000 1.144 88 I CB 1.180 39.140 38.000 -0.067 0.000 1.314 88 I HN 0.431 nan 8.210 nan 0.000 0.445 89 Y N 6.093 126.536 120.300 0.239 0.000 2.338 89 Y HA 0.532 5.027 4.550 -0.093 0.000 0.333 89 Y C -0.104 176.030 175.900 0.389 0.000 0.968 89 Y CA -0.604 57.680 58.100 0.307 0.000 1.123 89 Y CB 1.445 40.100 38.460 0.325 0.000 1.165 89 Y HN 0.278 nan 8.280 nan 0.000 0.452 90 I N 3.124 123.940 120.570 0.410 0.000 2.498 90 I HA 0.176 4.290 4.170 -0.092 0.000 0.301 90 I C 0.300 176.514 176.117 0.162 0.000 0.984 90 I CA -1.003 60.443 61.300 0.244 0.000 1.204 90 I CB 1.038 39.127 38.000 0.148 0.000 1.362 90 I HN 0.614 nan 8.210 nan 0.000 0.471 91 H N 7.976 126.855 119.070 -0.318 0.000 3.070 91 H HA 0.036 4.536 4.556 -0.093 0.000 0.313 91 H C -1.660 173.567 175.328 -0.167 0.000 0.997 91 H CA -1.098 54.538 56.048 -0.687 0.000 1.438 91 H CB 1.307 30.540 29.762 -0.882 0.000 1.455 91 H HN 0.332 nan 8.280 nan 0.000 0.575 92 P HA -0.149 nan 4.420 nan 0.000 0.218 92 P C 0.631 178.035 177.300 0.174 0.000 1.146 92 P CA 1.354 64.491 63.100 0.061 0.000 0.813 92 P CB 0.271 31.972 31.700 0.002 0.000 0.778 93 R N -1.754 118.972 120.500 0.377 0.000 2.507 93 R HA 0.124 4.409 4.340 -0.092 0.000 0.298 93 R C 0.265 176.625 176.300 0.099 0.000 0.999 93 R CA -0.702 55.518 56.100 0.200 0.000 1.082 93 R CB -0.535 29.849 30.300 0.140 0.000 1.246 93 R HN 0.215 nan 8.270 nan 0.000 0.553 94 Y N 2.468 122.790 120.300 0.037 0.000 2.721 94 Y HA -0.048 4.447 4.550 -0.091 0.000 0.329 94 Y C 0.090 175.988 175.900 -0.004 0.000 1.211 94 Y CA -0.558 57.537 58.100 -0.009 0.000 1.512 94 Y CB 0.178 38.691 38.460 0.089 0.000 1.249 94 Y HN -0.095 nan 8.280 nan 0.000 0.549 95 N N 8.485 127.001 118.700 -0.305 0.000 2.949 95 N HA 0.056 4.740 4.740 -0.092 0.000 0.243 95 N C -0.592 174.555 175.510 -0.605 0.000 1.113 95 N CA -0.754 52.010 53.050 -0.476 0.000 0.980 95 N CB -0.251 38.063 38.487 -0.287 0.000 1.256 95 N HN 0.760 nan 8.380 nan 0.000 0.508 96 W N 3.525 124.345 121.300 -0.799 0.000 2.564 96 W HA 0.237 4.842 4.660 -0.091 0.000 0.447 96 W C 0.850 177.177 176.519 -0.320 0.000 0.701 96 W CA -0.640 56.326 57.345 -0.633 0.000 2.223 96 W CB -0.756 28.352 29.460 -0.585 0.000 0.990 96 W HN 0.513 nan 8.180 nan 0.000 0.698 97 E N 3.060 123.065 120.200 -0.324 0.000 2.170 97 E HA -0.341 3.954 4.350 -0.092 0.000 0.229 97 E C 0.950 177.375 176.600 -0.292 0.000 1.074 97 E CA 3.114 59.355 56.400 -0.266 0.000 0.930 97 E CB -0.508 29.042 29.700 -0.250 0.000 0.806 97 E HN 0.695 nan 8.360 nan 0.000 0.478 98 N N -1.358 117.169 118.700 -0.289 0.000 2.240 98 N HA 0.091 4.776 4.740 -0.092 0.000 0.240 98 N C -0.131 175.210 175.510 -0.283 0.000 1.277 98 N CA -0.110 52.719 53.050 -0.368 0.000 0.873 98 N CB 0.763 39.085 38.487 -0.275 0.000 1.222 98 N HN 0.074 nan 8.380 nan 0.000 0.507 99 L N 1.230 122.363 121.223 -0.151 0.000 3.843 99 L HA -0.215 4.070 4.340 -0.092 0.000 0.411 99 L C -0.388 176.601 176.870 0.199 0.000 1.205 99 L CA 0.804 55.711 54.840 0.112 0.000 0.945 99 L CB -2.084 40.085 42.059 0.185 0.000 1.929 99 L HN 0.495 nan 8.230 nan 0.000 0.934 100 D N 0.887 121.325 120.400 0.062 0.000 2.423 100 D HA 0.249 4.834 4.640 -0.092 0.000 0.238 100 D C 0.902 177.239 176.300 0.061 0.000 1.142 100 D CA 0.393 54.429 54.000 0.060 0.000 0.884 100 D CB 0.393 41.176 40.800 -0.027 0.000 1.199 100 D HN 0.274 nan 8.370 nan 0.000 0.438 101 R N 1.198 121.692 120.500 -0.010 0.000 3.422 101 R HA -0.212 4.073 4.340 -0.092 0.000 0.267 101 R C -0.738 175.570 176.300 0.013 0.000 1.074 101 R CA 0.533 56.541 56.100 -0.154 0.000 0.718 101 R CB -1.823 28.158 30.300 -0.532 0.000 1.157 101 R HN 0.427 nan 8.270 nan 0.000 0.440 102 D N 1.416 121.890 120.400 0.123 0.000 2.545 102 D HA 0.327 4.912 4.640 -0.092 0.000 0.227 102 D C -0.197 176.092 176.300 -0.018 0.000 1.150 102 D CA 0.145 54.206 54.000 0.101 0.000 1.046 102 D CB 0.097 41.064 40.800 0.278 0.000 1.098 102 D HN 0.403 nan 8.370 nan 0.000 0.502 103 I N 0.964 121.466 120.570 -0.113 0.000 2.752 103 I HA 0.665 4.780 4.170 -0.092 0.000 0.295 103 I C -1.863 174.259 176.117 0.009 0.000 1.219 103 I CA -0.613 60.684 61.300 -0.005 0.000 1.030 103 I CB 1.780 39.824 38.000 0.073 0.000 1.259 103 I HN 0.251 nan 8.210 nan 0.000 0.423 104 A N 7.158 130.084 122.820 0.177 0.000 2.549 104 A HA 0.803 5.068 4.320 -0.092 0.000 0.297 104 A C -2.030 175.806 177.584 0.420 0.000 1.061 104 A CA -0.523 51.700 52.037 0.312 0.000 0.690 104 A CB 1.679 20.762 19.000 0.139 0.000 1.287 104 A HN 0.641 nan 8.150 nan 0.000 0.402 105 L N 1.471 123.018 121.223 0.541 0.000 2.334 105 L HA 0.723 5.008 4.340 -0.092 0.000 0.273 105 L C -0.377 176.817 176.870 0.541 0.000 1.013 105 L CA -0.298 54.841 54.840 0.499 0.000 0.816 105 L CB 1.881 44.166 42.059 0.377 0.000 1.278 105 L HN 0.752 nan 8.230 nan 0.000 0.431 106 M N 3.304 123.190 119.600 0.478 0.000 2.263 106 M HA 0.383 4.807 4.480 -0.092 0.000 0.295 106 M C -0.891 175.486 176.300 0.129 0.000 1.028 106 M CA -0.511 54.951 55.300 0.270 0.000 0.921 106 M CB 2.424 35.117 32.600 0.155 0.000 1.601 106 M HN 0.352 nan 8.290 nan 0.000 0.440 107 K N 3.997 124.314 120.400 -0.138 0.000 2.234 107 K HA 0.546 4.810 4.320 -0.092 0.000 0.277 107 K C -0.998 175.411 176.600 -0.319 0.000 1.038 107 K CA -0.425 55.479 56.287 -0.638 0.000 0.888 107 K CB 0.945 33.014 32.500 -0.718 0.000 1.091 107 K HN 0.736 nan 8.250 nan 0.000 0.467 108 L N 4.435 125.471 121.223 -0.312 0.000 2.439 108 L HA 0.085 4.369 4.340 -0.092 0.000 0.269 108 L C 1.546 178.328 176.870 -0.146 0.000 1.179 108 L CA 0.039 54.787 54.840 -0.153 0.000 0.828 108 L CB 0.660 42.662 42.059 -0.096 0.000 1.106 108 L HN 0.726 nan 8.230 nan 0.000 0.467 109 K N 1.694 122.042 120.400 -0.087 0.000 2.147 109 K HA -0.103 4.162 4.320 -0.092 0.000 0.205 109 K C 0.578 177.140 176.600 -0.064 0.000 1.049 109 K CA 1.493 57.738 56.287 -0.070 0.000 0.936 109 K CB 0.080 32.554 32.500 -0.044 0.000 0.722 109 K HN 0.637 nan 8.250 nan 0.000 0.446 110 K N 1.226 121.593 120.400 -0.056 0.000 2.502 110 K HA 0.347 4.612 4.320 -0.092 0.000 0.257 110 K C -3.004 173.568 176.600 -0.046 0.000 0.938 110 K CA -1.998 54.261 56.287 -0.048 0.000 0.819 110 K CB 0.845 33.326 32.500 -0.031 0.000 1.333 110 K HN -0.227 nan 8.250 nan 0.000 0.434 111 P HA 0.187 nan 4.420 nan 0.000 0.266 111 P C -0.245 177.033 177.300 -0.036 0.000 1.195 111 P CA -0.351 62.720 63.100 -0.048 0.000 0.768 111 P CB 1.037 32.695 31.700 -0.070 0.000 0.838 112 V N 2.239 122.153 119.914 -0.002 0.000 2.617 112 V HA 0.633 4.697 4.120 -0.092 0.000 0.298 112 V C -0.184 175.870 176.094 -0.067 0.000 1.048 112 V CA -0.809 61.513 62.300 0.036 0.000 0.964 112 V CB 1.274 33.179 31.823 0.137 0.000 1.004 112 V HN 0.724 nan 8.190 nan 0.000 0.466 113 A N 5.769 128.570 122.820 -0.032 0.000 2.301 113 A HA 0.708 4.973 4.320 -0.092 0.000 0.298 113 A C -0.521 177.138 177.584 0.125 0.000 1.185 113 A CA -0.414 51.564 52.037 -0.098 0.000 0.830 113 A CB 0.085 19.069 19.000 -0.027 0.000 1.112 113 A HN 0.659 nan 8.150 nan 0.000 0.508 114 F N 1.567 121.552 119.950 0.058 0.000 2.444 114 F HA 0.537 5.007 4.527 -0.095 0.000 0.331 114 F C 1.300 177.147 175.800 0.078 0.000 1.167 114 F CA -0.144 57.907 58.000 0.085 0.000 1.262 114 F CB 0.795 39.863 39.000 0.113 0.000 1.196 114 F HN 0.769 nan 8.300 nan 0.000 0.583 115 S N -0.560 115.313 115.700 0.287 0.000 2.757 115 S HA 0.332 4.747 4.470 -0.092 0.000 0.285 115 S C -0.028 174.551 174.600 -0.035 0.000 1.196 115 S CA -0.749 57.517 58.200 0.110 0.000 0.856 115 S CB 1.277 64.558 63.200 0.134 0.000 1.212 115 S HN 0.336 nan 8.310 nan 0.000 0.516 116 D N -0.114 120.118 120.400 -0.280 0.000 2.264 116 D HA 0.097 4.682 4.640 -0.092 0.000 0.208 116 D C 0.691 176.634 176.300 -0.596 0.000 0.966 116 D CA 1.343 55.028 54.000 -0.524 0.000 0.864 116 D CB -0.244 40.041 40.800 -0.860 0.000 0.933 116 D HN 0.588 nan 8.370 nan 0.000 0.499 117 Y N -0.574 119.712 120.300 -0.023 0.000 2.444 117 Y HA 0.352 4.869 4.550 -0.056 0.000 0.249 117 Y C 0.721 176.598 175.900 -0.039 0.000 1.134 117 Y CA -0.172 57.896 58.100 -0.053 0.000 1.261 117 Y CB 0.783 39.220 38.460 -0.039 0.000 1.143 117 Y HN -0.196 nan 8.280 nan 0.000 0.523 118 I N 0.639 121.280 120.570 0.119 0.000 2.448 118 I HA 0.330 4.445 4.170 -0.092 0.000 0.281 118 I C -1.218 174.930 176.117 0.052 0.000 1.027 118 I CA -0.461 60.910 61.300 0.118 0.000 1.111 118 I CB 1.208 39.336 38.000 0.212 0.000 1.236 118 I HN 0.035 nan 8.210 nan 0.000 0.452 119 H N 7.115 126.063 119.070 -0.203 0.000 3.038 119 H HA 0.471 4.970 4.556 -0.094 0.000 0.362 119 H C -2.924 172.283 175.328 -0.201 0.000 1.167 119 H CA -1.245 54.574 56.048 -0.382 0.000 1.197 119 H CB 3.109 32.765 29.762 -0.177 0.000 1.840 119 H HN 0.193 nan 8.280 nan 0.000 0.540 120 P HA 0.144 nan 4.420 nan 0.000 0.278 120 P C -0.614 176.674 177.300 -0.021 0.000 1.238 120 P CA -0.379 62.576 63.100 -0.242 0.000 0.794 120 P CB 1.575 33.073 31.700 -0.336 0.000 0.955 121 V N 2.644 122.499 119.914 -0.098 0.000 2.997 121 V HA 0.256 4.321 4.120 -0.092 0.000 0.311 121 V C -0.059 175.841 176.094 -0.323 0.000 1.066 121 V CA -0.399 61.575 62.300 -0.543 0.000 1.039 121 V CB 1.197 32.342 31.823 -1.130 0.000 1.081 121 V HN 0.686 nan 8.190 nan 0.000 0.467 122 C N 4.576 123.638 119.300 -0.396 0.000 2.443 122 C HA 0.490 4.895 4.460 -0.092 0.000 0.369 122 C C 0.157 175.092 174.990 -0.091 0.000 1.241 122 C CA -0.866 57.977 59.018 -0.293 0.000 2.413 122 C CB 0.147 27.483 27.740 -0.674 0.000 2.451 122 C HN 0.707 nan 8.230 nan 0.000 0.595 123 L N 3.753 125.015 121.223 0.065 0.000 2.307 123 L HA 0.378 4.663 4.340 -0.092 0.000 0.282 123 L C -1.927 175.140 176.870 0.328 0.000 1.051 123 L CA -1.362 53.586 54.840 0.180 0.000 0.804 123 L CB 1.206 43.340 42.059 0.126 0.000 1.197 123 L HN 0.443 nan 8.230 nan 0.000 0.431 124 P HA 0.158 nan 4.420 nan 0.000 0.272 124 P C -0.613 176.766 177.300 0.132 0.000 1.223 124 P CA -0.137 63.067 63.100 0.175 0.000 0.784 124 P CB 0.403 32.156 31.700 0.087 0.000 0.923 125 D N 0.665 121.010 120.400 -0.093 0.000 2.340 125 D HA 0.158 4.743 4.640 -0.092 0.000 0.251 125 D C 1.247 177.185 176.300 -0.602 0.000 1.080 125 D CA -0.620 53.292 54.000 -0.148 0.000 0.971 125 D CB 0.582 41.316 40.800 -0.110 0.000 1.137 125 D HN 0.425 nan 8.370 nan 0.000 0.475 126 R N -0.585 119.520 120.500 -0.658 0.000 2.103 126 R HA -0.173 4.112 4.340 -0.092 0.000 0.242 126 R C 1.957 177.901 176.300 -0.594 0.000 1.142 126 R CA 2.460 57.983 56.100 -0.963 0.000 0.960 126 R CB -0.017 30.117 30.300 -0.277 0.000 0.858 126 R HN 0.701 nan 8.270 nan 0.000 0.439 127 E N -0.352 119.631 120.200 -0.360 0.000 2.216 127 E HA -0.030 4.264 4.350 -0.092 0.000 0.192 127 E C 0.328 176.752 176.600 -0.292 0.000 0.988 127 E CA 0.484 56.727 56.400 -0.262 0.000 0.834 127 E CB -0.448 29.150 29.700 -0.171 0.000 0.772 127 E HN 0.073 nan 8.360 nan 0.000 0.479 128 T N 2.802 117.130 114.554 -0.376 0.000 2.784 128 T HA 0.246 4.541 4.350 -0.092 0.000 0.291 128 T C 1.092 175.562 174.700 -0.383 0.000 0.942 128 T CA 0.251 62.088 62.100 -0.439 0.000 1.161 128 T CB 0.251 68.685 68.868 -0.724 0.000 0.885 128 T HN 0.240 nan 8.240 nan 0.000 0.534 129 L N 1.817 122.978 121.223 -0.104 0.000 2.208 129 L HA -0.142 4.143 4.340 -0.092 0.000 0.478 129 L C 0.656 177.464 176.870 -0.104 0.000 0.724 129 L CA 0.424 55.266 54.840 0.004 0.000 2.975 129 L CB -0.896 41.129 42.059 -0.057 0.000 0.837 129 L HN 0.537 nan 8.230 nan 0.000 0.703 130 L N 3.030 124.113 121.223 -0.233 0.000 2.382 130 L HA 0.152 4.437 4.340 -0.092 0.000 0.259 130 L C 0.143 176.793 176.870 -0.368 0.000 1.291 130 L CA 0.744 55.378 54.840 -0.343 0.000 1.176 130 L CB 0.033 41.865 42.059 -0.378 0.000 1.373 130 L HN 0.250 nan 8.230 nan 0.000 0.426 131 Q N 1.597 121.112 119.800 -0.476 0.000 2.347 131 Q HA 0.473 4.758 4.340 -0.092 0.000 0.271 131 Q C -0.339 175.389 176.000 -0.455 0.000 1.064 131 Q CA -0.781 54.675 55.803 -0.579 0.000 0.800 131 Q CB 2.750 30.833 28.738 -1.093 0.000 1.304 131 Q HN 0.535 nan 8.270 nan 0.000 0.438 132 A N 0.737 123.381 122.820 -0.292 0.000 2.565 132 A HA 0.400 4.665 4.320 -0.092 0.000 0.237 132 A C 1.225 178.755 177.584 -0.091 0.000 1.053 132 A CA 1.373 53.310 52.037 -0.167 0.000 0.755 132 A CB -0.556 18.366 19.000 -0.130 0.000 0.980 132 A HN 1.085 nan 8.150 nan 0.000 0.506 133 G N 0.764 109.560 108.800 -0.007 0.000 2.284 133 G HA2 -0.232 3.673 3.960 -0.092 0.000 0.230 133 G HA3 -0.232 3.673 3.960 -0.092 0.000 0.230 133 G C 0.176 175.203 174.900 0.211 0.000 1.021 133 G CA 0.338 45.491 45.100 0.089 0.000 0.619 133 G HN 0.797 nan 8.290 nan 0.000 0.510 134 Y N 1.851 122.120 120.300 -0.050 0.000 2.480 134 Y HA 0.540 5.035 4.550 -0.092 0.000 0.338 134 Y C 1.178 177.066 175.900 -0.021 0.000 1.220 134 Y CA -0.561 57.513 58.100 -0.044 0.000 1.430 134 Y CB 0.533 38.954 38.460 -0.065 0.000 1.311 134 Y HN 0.154 nan 8.280 nan 0.000 0.575 135 K N 1.393 121.852 120.400 0.099 0.000 2.138 135 K HA 0.660 4.925 4.320 -0.092 0.000 0.263 135 K C 0.260 176.863 176.600 0.005 0.000 0.965 135 K CA -0.575 55.742 56.287 0.051 0.000 0.868 135 K CB 1.634 34.146 32.500 0.019 0.000 1.083 135 K HN 0.856 nan 8.250 nan 0.000 0.443 136 G N 1.121 109.868 108.800 -0.089 0.000 3.013 136 G HA2 0.575 4.480 3.960 -0.092 0.000 0.278 136 G HA3 0.575 4.480 3.960 -0.092 0.000 0.278 136 G C -1.351 173.206 174.900 -0.572 0.000 1.353 136 G CA -0.594 44.172 45.100 -0.557 0.000 1.043 136 G HN 0.527 nan 8.290 nan 0.000 0.523 137 R N -0.956 119.131 120.500 -0.688 0.000 2.673 137 R HA 0.636 4.921 4.340 -0.092 0.000 0.281 137 R C -1.751 174.361 176.300 -0.313 0.000 0.991 137 R CA -0.464 55.454 56.100 -0.303 0.000 0.896 137 R CB 2.283 32.551 30.300 -0.053 0.000 1.201 137 R HN 0.376 nan 8.270 nan 0.000 0.457 138 V N 2.256 122.098 119.914 -0.120 0.000 2.680 138 V HA 0.586 4.651 4.120 -0.092 0.000 0.309 138 V C -0.319 175.769 176.094 -0.010 0.000 1.052 138 V CA -0.713 61.592 62.300 0.009 0.000 0.908 138 V CB 1.987 33.904 31.823 0.155 0.000 1.001 138 V HN 1.000 nan 8.190 nan 0.000 0.431 139 T N -0.088 114.461 114.554 -0.008 0.000 2.906 139 T HA 0.962 5.257 4.350 -0.092 0.000 0.295 139 T C -0.220 174.391 174.700 -0.148 0.000 1.061 139 T CA -0.313 61.717 62.100 -0.117 0.000 1.000 139 T CB 2.080 70.836 68.868 -0.188 0.000 1.103 139 T HN 1.596 nan 8.240 nan 0.000 0.486 140 G N -0.134 108.488 108.800 -0.296 0.000 2.325 140 G HA2 0.371 4.276 3.960 -0.092 0.000 0.297 140 G HA3 0.371 4.276 3.960 -0.092 0.000 0.297 140 G C -1.010 173.696 174.900 -0.323 0.000 1.448 140 G CA -0.847 44.074 45.100 -0.299 0.000 0.838 140 G HN 0.658 nan 8.290 nan 0.000 0.579 141 W N 1.048 122.369 121.300 0.034 0.000 3.316 141 W HA 0.334 4.941 4.660 -0.088 0.000 0.327 141 W C 1.278 177.818 176.519 0.036 0.000 1.232 141 W CA 0.025 57.382 57.345 0.020 0.000 1.805 141 W CB 0.432 29.905 29.460 0.022 0.000 1.090 141 W HN 0.815 nan 8.180 nan 0.000 0.654 142 G N 1.525 110.445 108.800 0.200 0.000 2.683 142 G HA2 -0.049 3.855 3.960 -0.092 0.000 0.260 142 G HA3 -0.049 3.855 3.960 -0.092 0.000 0.260 142 G C 0.242 175.211 174.900 0.114 0.000 1.238 142 G CA -0.446 44.746 45.100 0.153 0.000 0.934 142 G HN -0.078 nan 8.290 nan 0.000 0.534 143 N N -0.777 117.981 118.700 0.096 0.000 2.345 143 N HA -0.002 4.683 4.740 -0.092 0.000 0.243 143 N C 1.357 176.906 175.510 0.066 0.000 1.246 143 N CA -0.086 53.009 53.050 0.076 0.000 0.863 143 N CB 0.934 39.461 38.487 0.066 0.000 1.096 143 N HN 0.341 nan 8.380 nan 0.000 0.446 144 L N -0.013 121.243 121.223 0.056 0.000 2.492 144 L HA 0.102 4.386 4.340 -0.092 0.000 0.223 144 L C 1.092 177.988 176.870 0.043 0.000 1.132 144 L CA 0.577 55.444 54.840 0.047 0.000 0.850 144 L CB -0.500 41.584 42.059 0.041 0.000 0.966 144 L HN 0.617 nan 8.230 nan 0.000 0.454 145 K N 0.269 120.695 120.400 0.043 0.000 2.575 145 K HA 0.442 4.707 4.320 -0.092 0.000 0.279 145 K C -0.659 175.965 176.600 0.040 0.000 0.969 145 K CA -0.699 55.611 56.287 0.038 0.000 0.868 145 K CB 1.282 33.801 32.500 0.032 0.000 1.457 145 K HN -0.008 nan 8.250 nan 0.000 0.426 151 Q N 1.300 121.132 119.800 0.053 0.000 2.275 151 Q HA 0.374 4.659 4.340 -0.092 0.000 0.266 151 Q C -2.743 173.299 176.000 0.070 0.000 1.002 151 Q CA -1.863 53.982 55.803 0.069 0.000 0.761 151 Q CB 2.931 31.708 28.738 0.064 0.000 1.255 151 Q HN 0.266 nan 8.270 nan 0.000 0.446 152 P HA 0.016 nan 4.420 nan 0.000 0.273 152 P C 0.342 177.693 177.300 0.086 0.000 1.250 152 P CA -0.230 62.915 63.100 0.076 0.000 0.793 152 P CB 0.923 32.670 31.700 0.079 0.000 1.011 153 S N -1.113 114.621 115.700 0.057 0.000 2.492 153 S HA 0.173 4.587 4.470 -0.092 0.000 0.218 153 S C 0.774 175.403 174.600 0.048 0.000 1.016 153 S CA 0.082 58.310 58.200 0.047 0.000 0.916 153 S CB -0.079 63.137 63.200 0.028 0.000 0.791 153 S HN 0.272 nan 8.310 nan 0.000 0.513 154 V N 1.270 121.197 119.914 0.022 0.000 3.074 154 V HA 0.499 4.564 4.120 -0.092 0.000 0.314 154 V C -0.567 175.473 176.094 -0.090 0.000 1.117 154 V CA -1.325 60.910 62.300 -0.109 0.000 1.014 154 V CB 2.041 33.717 31.823 -0.246 0.000 1.057 154 V HN 0.482 nan 8.190 nan 0.000 0.438 155 L N 3.375 124.450 121.223 -0.245 0.000 2.559 155 L HA 0.098 4.382 4.340 -0.092 0.000 0.282 155 L C 0.062 176.726 176.870 -0.344 0.000 1.232 155 L CA 1.011 55.512 54.840 -0.566 0.000 0.885 155 L CB 0.229 41.902 42.059 -0.645 0.000 1.131 155 L HN 0.607 nan 8.230 nan 0.000 0.498 156 Q N 3.928 123.532 119.800 -0.326 0.000 2.226 156 Q HA 0.606 4.891 4.340 -0.092 0.000 0.256 156 Q C -0.966 174.937 176.000 -0.161 0.000 0.962 156 Q CA -0.514 55.187 55.803 -0.171 0.000 0.887 156 Q CB 2.233 30.915 28.738 -0.092 0.000 1.282 156 Q HN 0.572 nan 8.270 nan 0.000 0.449 157 V N 0.995 120.854 119.914 -0.092 0.000 2.925 157 V HA 0.806 4.871 4.120 -0.092 0.000 0.311 157 V C -1.486 174.597 176.094 -0.018 0.000 1.104 157 V CA -0.681 61.578 62.300 -0.069 0.000 0.954 157 V CB 2.421 34.196 31.823 -0.080 0.000 1.022 157 V HN 0.542 nan 8.190 nan 0.000 0.427 158 V N 4.983 124.899 119.914 0.003 0.000 3.048 158 V HA 0.672 4.736 4.120 -0.092 0.000 0.303 158 V C -1.436 174.681 176.094 0.038 0.000 1.214 158 V CA -0.708 61.619 62.300 0.045 0.000 0.984 158 V CB 2.807 34.677 31.823 0.079 0.000 1.054 158 V HN 0.999 nan 8.190 nan 0.000 0.430 159 N N 4.975 123.717 118.700 0.069 0.000 2.408 159 N HA 0.734 5.418 4.740 -0.092 0.000 0.280 159 N C -1.208 174.351 175.510 0.083 0.000 1.002 159 N CA -0.184 52.894 53.050 0.047 0.000 0.907 159 N CB 1.850 40.380 38.487 0.071 0.000 1.161 159 N HN 0.579 nan 8.380 nan 0.000 0.488 160 L N 2.344 123.572 121.223 0.007 0.000 2.371 160 L HA 0.615 4.900 4.340 -0.092 0.000 0.262 160 L C -2.418 174.410 176.870 -0.070 0.000 1.006 160 L CA -1.993 52.796 54.840 -0.085 0.000 0.818 160 L CB 3.054 45.139 42.059 0.043 0.000 1.354 160 L HN 0.257 nan 8.230 nan 0.000 0.415 161 P HA 0.318 nan 4.420 nan 0.000 0.288 161 P C -0.559 176.717 177.300 -0.040 0.000 1.267 161 P CA -0.325 62.713 63.100 -0.104 0.000 0.815 161 P CB 1.019 32.603 31.700 -0.193 0.000 0.989 162 I N 1.988 122.567 120.570 0.016 0.000 2.692 162 I HA 0.092 4.207 4.170 -0.092 0.000 0.284 162 I C 0.472 176.527 176.117 -0.104 0.000 1.159 162 I CA -0.173 61.096 61.300 -0.051 0.000 1.423 162 I CB 0.567 38.492 38.000 -0.124 0.000 1.380 162 I HN 0.025 nan 8.210 nan 0.000 0.580 163 V N 5.017 124.839 119.914 -0.153 0.000 2.581 163 V HA 0.185 4.250 4.120 -0.092 0.000 0.303 163 V C -0.201 175.772 176.094 -0.202 0.000 1.041 163 V CA -0.913 61.250 62.300 -0.229 0.000 0.907 163 V CB 1.720 33.269 31.823 -0.457 0.000 0.994 163 V HN 0.650 nan 8.190 nan 0.000 0.442 164 E N 2.978 123.073 120.200 -0.174 0.000 2.502 164 E HA 0.050 4.344 4.350 -0.092 0.000 0.261 164 E C 1.154 177.684 176.600 -0.117 0.000 0.974 164 E CA 0.178 56.503 56.400 -0.126 0.000 0.936 164 E CB 0.282 29.924 29.700 -0.097 0.000 0.926 164 E HN 0.390 nan 8.360 nan 0.000 0.459 165 R N 3.648 124.108 120.500 -0.066 0.000 2.112 165 R HA -0.168 4.117 4.340 -0.092 0.000 0.242 165 R C -0.787 175.507 176.300 -0.009 0.000 1.137 165 R CA 1.819 57.907 56.100 -0.021 0.000 0.944 165 R CB -1.481 28.827 30.300 0.015 0.000 0.857 165 R HN 0.515 nan 8.270 nan 0.000 0.435 166 P HA -0.100 nan 4.420 nan 0.000 0.215 166 P C 1.587 178.885 177.300 -0.004 0.000 1.153 166 P CA 1.124 64.225 63.100 0.002 0.000 0.853 166 P CB -0.115 31.584 31.700 -0.003 0.000 0.788 167 V N -0.395 119.485 119.914 -0.056 0.000 2.427 167 V HA -0.259 3.806 4.120 -0.092 0.000 0.248 167 V C 2.693 178.718 176.094 -0.114 0.000 1.051 167 V CA 1.901 64.146 62.300 -0.092 0.000 1.048 167 V CB -1.625 30.090 31.823 -0.179 0.000 0.666 167 V HN 0.180 nan 8.190 nan 0.000 0.456 168 c N -0.089 118.422 118.600 -0.149 0.000 2.413 168 c HA -0.175 4.339 4.570 -0.092 0.000 0.277 168 c C 2.771 176.996 174.090 0.224 0.000 1.228 168 c CA 0.983 57.297 56.329 -0.024 0.000 1.731 168 c CB -1.005 41.485 42.510 -0.034 0.000 2.042 168 c HN 0.509 nan 8.230 nan 0.000 0.468 169 K N 0.513 121.010 120.400 0.161 0.000 2.103 169 K HA -0.152 4.112 4.320 -0.092 0.000 0.207 169 K C 1.157 177.844 176.600 0.146 0.000 1.048 169 K CA 1.462 57.849 56.287 0.166 0.000 0.930 169 K CB -0.352 32.211 32.500 0.104 0.000 0.716 169 K HN 0.511 nan 8.250 nan 0.000 0.444 170 D N -0.057 120.414 120.400 0.119 0.000 2.363 170 D HA -0.041 4.543 4.640 -0.092 0.000 0.226 170 D C 1.388 177.780 176.300 0.153 0.000 1.020 170 D CA 0.560 54.628 54.000 0.113 0.000 0.892 170 D CB 0.248 41.098 40.800 0.083 0.000 0.900 170 D HN 0.185 nan 8.370 nan 0.000 0.531 171 S N -1.733 114.101 115.700 0.224 0.000 2.535 171 S HA 0.089 4.504 4.470 -0.092 0.000 0.214 171 S C 0.934 175.674 174.600 0.234 0.000 0.980 171 S CA -0.214 58.152 58.200 0.277 0.000 0.907 171 S CB 0.762 64.248 63.200 0.478 0.000 0.790 171 S HN 0.079 nan 8.310 nan 0.000 0.510 172 T N 0.048 114.725 114.554 0.205 0.000 2.787 172 T HA 0.513 4.808 4.350 -0.092 0.000 0.297 172 T C -0.327 174.425 174.700 0.088 0.000 1.221 172 T CA -0.771 61.426 62.100 0.160 0.000 1.006 172 T CB 1.600 70.602 68.868 0.224 0.000 1.328 172 T HN 0.095 nan 8.240 nan 0.000 0.509 173 R N 0.418 120.940 120.500 0.037 0.000 2.308 173 R HA 0.350 4.635 4.340 -0.092 0.000 0.202 173 R C 0.140 176.412 176.300 -0.046 0.000 0.898 173 R CA -0.099 55.999 56.100 -0.003 0.000 1.046 173 R CB 0.005 30.293 30.300 -0.021 0.000 1.026 173 R HN 0.427 nan 8.270 nan 0.000 0.512 174 I N 1.535 122.055 120.570 -0.083 0.000 2.634 174 I HA -0.003 4.112 4.170 -0.092 0.000 0.284 174 I C 0.794 176.852 176.117 -0.098 0.000 1.124 174 I CA -0.038 61.146 61.300 -0.193 0.000 1.417 174 I CB 0.506 38.209 38.000 -0.495 0.000 1.396 174 I HN -0.076 nan 8.210 nan 0.000 0.571 175 R N 6.970 127.400 120.500 -0.116 0.000 2.343 175 R HA 0.294 4.579 4.340 -0.092 0.000 0.326 175 R C -0.467 175.827 176.300 -0.011 0.000 1.055 175 R CA -0.376 55.693 56.100 -0.052 0.000 0.961 175 R CB -0.009 30.250 30.300 -0.068 0.000 0.978 175 R HN 0.660 nan 8.270 nan 0.000 0.443 176 I N 1.686 122.293 120.570 0.061 0.000 2.440 176 I HA 0.414 4.529 4.170 -0.092 0.000 0.294 176 I C 0.176 176.359 176.117 0.111 0.000 0.995 176 I CA -0.431 60.951 61.300 0.137 0.000 1.306 176 I CB 1.870 40.022 38.000 0.254 0.000 1.407 176 I HN 0.588 nan 8.210 nan 0.000 0.501 177 T N 0.437 115.065 114.554 0.123 0.000 2.937 177 T HA 0.361 4.656 4.350 -0.092 0.000 0.283 177 T C 0.531 175.291 174.700 0.100 0.000 1.012 177 T CA -0.567 61.583 62.100 0.082 0.000 0.997 177 T CB 1.463 70.358 68.868 0.046 0.000 1.136 177 T HN 0.643 nan 8.240 nan 0.000 0.551 178 D N 0.473 120.903 120.400 0.051 0.000 2.312 178 D HA -0.026 4.558 4.640 -0.092 0.000 0.211 178 D C 1.044 177.356 176.300 0.020 0.000 0.964 178 D CA 0.604 54.622 54.000 0.031 0.000 0.877 178 D CB -0.106 40.680 40.800 -0.023 0.000 0.924 178 D HN 0.494 nan 8.370 nan 0.000 0.515 179 N N 0.183 118.909 118.700 0.043 0.000 2.421 179 N HA 0.053 4.738 4.740 -0.092 0.000 0.201 179 N C 0.239 175.873 175.510 0.206 0.000 1.198 179 N CA 0.296 53.390 53.050 0.073 0.000 0.838 179 N CB 0.425 38.923 38.487 0.019 0.000 1.011 179 N HN 0.302 nan 8.380 nan 0.000 0.463 180 M N 0.129 119.884 119.600 0.259 0.000 2.550 180 M HA 0.481 4.905 4.480 -0.092 0.000 0.292 180 M C -1.205 175.298 176.300 0.338 0.000 1.221 180 M CA -1.048 54.412 55.300 0.266 0.000 0.873 180 M CB 2.572 35.367 32.600 0.324 0.000 1.727 180 M HN -0.053 nan 8.290 nan 0.000 0.459 181 F N 0.021 120.018 119.950 0.080 0.000 2.613 181 F HA 0.871 5.342 4.527 -0.093 0.000 0.310 181 F C -0.933 174.679 175.800 -0.313 0.000 1.085 181 F CA -1.351 56.595 58.000 -0.089 0.000 0.945 181 F CB 0.805 39.712 39.000 -0.155 0.000 1.298 181 F HN 0.839 nan 8.300 nan 0.000 0.455 182 c N 1.977 120.372 118.600 -0.341 0.000 2.595 182 c HA 1.034 5.549 4.570 -0.092 0.000 0.338 182 c C -0.436 173.510 174.090 -0.239 0.000 1.219 182 c CA -0.037 55.870 56.329 -0.704 0.000 1.811 182 c CB 0.787 42.476 42.510 -1.369 0.000 2.313 182 c HN 1.635 nan 8.230 nan 0.000 0.499 183 A N 1.279 124.037 122.820 -0.104 0.000 2.517 183 A HA 0.696 4.961 4.320 -0.092 0.000 0.297 183 A C -1.436 176.236 177.584 0.147 0.000 1.050 183 A CA -0.445 51.604 52.037 0.020 0.000 0.694 183 A CB 0.474 19.473 19.000 -0.002 0.000 1.277 183 A HN 0.892 nan 8.150 nan 0.000 0.400 184 Y N 1.041 121.450 120.300 0.180 0.000 2.299 184 Y HA 0.310 4.804 4.550 -0.093 0.000 0.335 184 Y C 1.575 177.593 175.900 0.197 0.000 1.287 184 Y CA 0.201 58.398 58.100 0.162 0.000 1.424 184 Y CB 1.014 39.529 38.460 0.092 0.000 1.326 184 Y HN 0.750 nan 8.280 nan 0.000 0.567 185 K N 0.515 121.133 120.400 0.364 0.000 2.400 185 K HA 0.033 4.298 4.320 -0.092 0.000 0.194 185 K C -0.241 176.460 176.600 0.169 0.000 1.033 185 K CA 0.158 56.611 56.287 0.275 0.000 1.021 185 K CB 0.074 32.713 32.500 0.231 0.000 0.808 185 K HN 0.524 nan 8.250 nan 0.000 0.505 186 K N 1.177 121.414 120.400 -0.270 0.000 7.194 186 K HA -0.255 4.009 4.320 -0.092 0.000 0.590 186 K C -0.376 176.022 176.600 -0.337 0.000 2.578 186 K CA 1.077 57.058 56.287 -0.509 0.000 2.000 186 K CB -0.030 31.787 32.500 -1.138 0.000 1.952 186 K HN 0.228 nan 8.250 nan 0.000 0.278 187 R N -0.095 120.316 120.500 -0.148 0.000 3.076 187 R HA 0.789 5.073 4.340 -0.092 0.000 0.239 187 R C -0.080 176.327 176.300 0.179 0.000 1.392 187 R CA -0.646 55.494 56.100 0.067 0.000 1.044 187 R CB 1.933 32.249 30.300 0.028 0.000 1.389 187 R HN 0.856 nan 8.270 nan 0.000 0.498 188 G N 0.670 109.570 108.800 0.166 0.000 2.379 188 G HA2 0.239 4.144 3.960 -0.092 0.000 0.609 188 G HA3 0.239 4.144 3.960 -0.092 0.000 0.609 188 G C -1.983 173.012 174.900 0.159 0.000 1.484 188 G CA -0.617 44.582 45.100 0.165 0.000 0.921 188 G HN 0.576 nan 8.290 nan 0.000 0.658 189 D N -0.783 119.696 120.400 0.133 0.000 2.742 189 D HA 0.713 5.298 4.640 -0.092 0.000 0.262 189 D C 0.346 176.724 176.300 0.129 0.000 1.240 189 D CA 0.664 54.745 54.000 0.135 0.000 0.752 189 D CB 1.444 42.302 40.800 0.096 0.000 1.290 189 D HN 1.297 nan 8.370 nan 0.000 0.420 190 A N 0.152 123.060 122.820 0.146 0.000 2.296 190 A HA 0.664 4.929 4.320 -0.092 0.000 0.264 190 A C 0.159 177.798 177.584 0.091 0.000 1.097 190 A CA -0.067 52.046 52.037 0.126 0.000 0.811 190 A CB 0.544 19.624 19.000 0.134 0.000 1.072 190 A HN 0.663 nan 8.150 nan 0.000 0.495 191 c N -0.769 117.886 118.600 0.091 0.000 3.316 191 c HA 0.548 5.063 4.570 -0.092 0.000 0.360 191 c C -0.892 173.256 174.090 0.096 0.000 1.560 191 c CA -0.626 55.753 56.329 0.083 0.000 1.229 191 c CB 1.138 43.692 42.510 0.074 0.000 1.823 191 c HN 0.976 nan 8.230 nan 0.000 0.440 192 E N 1.067 121.321 120.200 0.090 0.000 2.442 192 E HA 0.369 4.664 4.350 -0.092 0.000 0.262 192 E C 0.897 177.567 176.600 0.115 0.000 1.004 192 E CA 0.840 57.301 56.400 0.101 0.000 0.928 192 E CB -0.025 29.724 29.700 0.083 0.000 0.937 192 E HN 1.652 nan 8.360 nan 0.000 0.446 193 G N 3.228 112.108 108.800 0.133 0.000 2.258 193 G HA2 -0.269 3.636 3.960 -0.092 0.000 0.233 193 G HA3 -0.269 3.636 3.960 -0.092 0.000 0.233 193 G C 0.533 175.539 174.900 0.176 0.000 1.006 193 G CA 0.258 45.448 45.100 0.150 0.000 0.620 193 G HN 0.552 nan 8.290 nan 0.000 0.511 194 D N 1.109 121.603 120.400 0.157 0.000 2.323 194 D HA 0.182 4.766 4.640 -0.092 0.000 0.209 194 D C 1.457 177.855 176.300 0.162 0.000 0.973 194 D CA 0.790 54.882 54.000 0.153 0.000 0.874 194 D CB -0.020 40.856 40.800 0.128 0.000 0.930 194 D HN 0.378 nan 8.370 nan 0.000 0.521 195 S N -0.402 115.406 115.700 0.181 0.000 2.599 195 S HA 0.212 4.627 4.470 -0.092 0.000 0.303 195 S C 1.596 176.255 174.600 0.099 0.000 1.267 195 S CA 0.958 59.276 58.200 0.197 0.000 1.055 195 S CB 0.626 64.020 63.200 0.324 0.000 0.790 195 S HN 0.499 nan 8.310 nan 0.000 0.500 196 G N 2.114 110.952 108.800 0.063 0.000 2.205 196 G HA2 -0.215 3.690 3.960 -0.092 0.000 0.261 196 G HA3 -0.215 3.690 3.960 -0.092 0.000 0.261 196 G C 0.465 175.447 174.900 0.137 0.000 0.980 196 G CA 0.151 45.285 45.100 0.056 0.000 0.632 196 G HN 1.148 nan 8.290 nan 0.000 0.533 197 G N 0.459 109.358 108.800 0.166 0.000 2.651 197 G HA2 0.582 4.486 3.960 -0.092 0.000 0.260 197 G HA3 0.582 4.486 3.960 -0.092 0.000 0.260 197 G C -2.159 172.873 174.900 0.221 0.000 1.216 197 G CA -0.294 44.916 45.100 0.184 0.000 0.913 197 G HN 0.325 nan 8.290 nan 0.000 0.535 198 P HA 0.284 nan 4.420 nan 0.000 0.288 198 P C -1.330 176.126 177.300 0.261 0.000 1.267 198 P CA -0.533 62.708 63.100 0.234 0.000 0.815 198 P CB 1.427 33.246 31.700 0.198 0.000 0.989 199 F N 5.138 125.169 119.950 0.135 0.000 2.361 199 F HA 0.412 4.884 4.527 -0.091 0.000 0.364 199 F C -0.593 175.265 175.800 0.097 0.000 1.117 199 F CA -0.848 57.191 58.000 0.064 0.000 1.071 199 F CB 0.589 39.516 39.000 -0.121 0.000 1.188 199 F HN 0.159 nan 8.300 nan 0.000 0.464 200 V N 4.560 124.374 119.914 -0.167 0.000 3.019 200 V HA 0.739 4.804 4.120 -0.092 0.000 0.317 200 V C -0.698 175.410 176.094 0.023 0.000 1.094 200 V CA -0.958 61.372 62.300 0.050 0.000 1.000 200 V CB 2.091 34.003 31.823 0.148 0.000 1.060 200 V HN 0.840 nan 8.190 nan 0.000 0.443 201 M N 2.254 121.965 119.600 0.184 0.000 2.501 201 M HA 0.547 4.972 4.480 -0.092 0.000 0.293 201 M C -0.996 175.239 176.300 -0.110 0.000 1.192 201 M CA -0.570 54.763 55.300 0.055 0.000 0.886 201 M CB 2.788 35.410 32.600 0.038 0.000 1.710 201 M HN 0.807 nan 8.290 nan 0.000 0.457 202 K N 0.990 121.081 120.400 -0.513 0.000 2.265 202 K HA 0.437 4.702 4.320 -0.092 0.000 0.267 202 K C 0.061 176.432 176.600 -0.381 0.000 0.994 202 K CA -0.236 55.537 56.287 -0.858 0.000 0.860 202 K CB 1.725 33.357 32.500 -1.448 0.000 1.099 202 K HN 0.720 nan 8.250 nan 0.000 0.448 203 S N 3.620 119.210 115.700 -0.183 0.000 2.110 203 S HA -0.158 4.256 4.470 -0.092 0.000 0.152 203 S C 0.821 175.338 174.600 -0.139 0.000 1.404 203 S CA 1.258 59.400 58.200 -0.096 0.000 2.390 203 S CB -0.430 62.801 63.200 0.052 0.000 0.276 203 S HN 1.054 nan 8.310 nan 0.000 0.349 204 N N 0.933 119.626 118.700 -0.010 0.000 2.371 204 N HA -0.379 4.306 4.740 -0.092 0.000 0.235 204 N C -0.231 175.275 175.510 -0.007 0.000 1.326 204 N CA 1.184 54.241 53.050 0.010 0.000 0.785 204 N CB -1.703 36.814 38.487 0.050 0.000 1.235 204 N HN 0.687 nan 8.380 nan 0.000 0.598 205 N N -1.199 117.472 118.700 -0.048 0.000 2.714 205 N HA -0.185 4.500 4.740 -0.092 0.000 0.250 205 N C -0.844 174.598 175.510 -0.114 0.000 1.117 205 N CA 1.272 54.264 53.050 -0.098 0.000 0.719 205 N CB -0.792 37.660 38.487 -0.058 0.000 1.081 205 N HN 0.633 nan 8.380 nan 0.000 0.557 206 R N -0.599 119.845 120.500 -0.093 0.000 2.486 206 R HA 0.316 4.601 4.340 -0.092 0.000 0.286 206 R C -0.223 175.913 176.300 -0.272 0.000 0.999 206 R CA -0.435 55.583 56.100 -0.137 0.000 0.993 206 R CB 0.682 30.869 30.300 -0.189 0.000 1.084 206 R HN 0.055 nan 8.270 nan 0.000 0.487 207 W N 1.939 123.092 121.300 -0.244 0.000 2.351 207 W HA 0.265 4.873 4.660 -0.086 0.000 0.311 207 W C -0.450 175.724 176.519 -0.575 0.000 1.168 207 W CA 0.010 57.186 57.345 -0.282 0.000 1.200 207 W CB 0.555 29.847 29.460 -0.279 0.000 1.221 207 W HN 0.409 nan 8.180 nan 0.000 0.519 208 Y N 1.208 121.500 120.300 -0.013 0.000 2.429 208 Y HA 0.220 4.715 4.550 -0.091 0.000 0.342 208 Y C 0.170 176.043 175.900 -0.046 0.000 1.004 208 Y CA -1.310 56.753 58.100 -0.062 0.000 1.075 208 Y CB 1.851 40.286 38.460 -0.041 0.000 1.214 208 Y HN 0.302 nan 8.280 nan 0.000 0.455 209 Q N 3.253 123.101 119.800 0.079 0.000 2.389 209 Q HA 0.186 4.471 4.340 -0.092 0.000 0.244 209 Q C 0.068 176.198 176.000 0.217 0.000 1.056 209 Q CA -0.349 55.513 55.803 0.098 0.000 0.908 209 Q CB 0.528 29.289 28.738 0.038 0.000 1.273 209 Q HN 0.732 nan 8.270 nan 0.000 0.471 210 M N 1.793 121.565 119.600 0.287 0.000 2.334 210 M HA 0.251 4.676 4.480 -0.092 0.000 0.266 210 M C 0.809 177.311 176.300 0.338 0.000 1.082 210 M CA 0.623 56.070 55.300 0.246 0.000 1.141 210 M CB -0.265 32.431 32.600 0.159 0.000 1.380 210 M HN 0.557 nan 8.290 nan 0.000 0.440 211 G N 0.192 109.272 108.800 0.467 0.000 2.680 211 G HA2 0.726 4.631 3.960 -0.092 0.000 0.290 211 G HA3 0.726 4.631 3.960 -0.092 0.000 0.290 211 G C -1.422 173.689 174.900 0.352 0.000 1.355 211 G CA -0.607 44.732 45.100 0.398 0.000 0.903 211 G HN 0.142 nan 8.290 nan 0.000 0.474 212 I N 0.766 121.510 120.570 0.291 0.000 2.436 212 I HA 0.230 4.345 4.170 -0.092 0.000 0.289 212 I C 0.050 176.325 176.117 0.263 0.000 1.010 212 I CA -1.012 60.446 61.300 0.264 0.000 1.098 212 I CB 2.293 40.405 38.000 0.187 0.000 1.266 212 I HN 0.126 nan 8.210 nan 0.000 0.434 213 V N 5.524 125.609 119.914 0.286 0.000 2.506 213 V HA -0.073 3.992 4.120 -0.092 0.000 0.296 213 V C 0.791 176.906 176.094 0.036 0.000 1.004 213 V CA 0.806 63.158 62.300 0.086 0.000 1.150 213 V CB 0.335 32.256 31.823 0.165 0.000 0.911 213 V HN 0.968 nan 8.190 nan 0.000 0.476 214 S N 5.633 121.236 115.700 -0.163 0.000 3.064 214 S HA 0.442 4.857 4.470 -0.092 0.000 0.170 214 S C -0.092 174.562 174.600 0.090 0.000 0.713 214 S CA -0.290 57.959 58.200 0.082 0.000 0.891 214 S CB 0.602 63.815 63.200 0.022 0.000 0.772 214 S HN 0.847 nan 8.310 nan 0.000 0.701 215 W N 0.781 122.031 121.300 -0.082 0.000 2.902 215 W HA 0.744 5.348 4.660 -0.093 0.000 0.346 215 W C -0.451 176.055 176.519 -0.021 0.000 1.139 215 W CA -0.843 56.439 57.345 -0.104 0.000 1.139 215 W CB 0.649 30.020 29.460 -0.149 0.000 1.439 215 W HN 0.711 nan 8.180 nan 0.000 0.558 216 G N 0.543 109.552 108.800 0.349 0.000 2.646 216 G HA2 0.416 4.321 3.960 -0.092 0.000 0.291 216 G HA3 0.416 4.321 3.960 -0.092 0.000 0.291 216 G C -1.859 173.218 174.900 0.295 0.000 1.445 216 G CA -0.859 44.397 45.100 0.259 0.000 0.814 216 G HN 0.536 nan 8.290 nan 0.000 0.495 220 c N 1.008 119.638 118.600 0.049 0.000 3.158 220 c HA 0.800 5.315 4.570 -0.092 0.000 0.228 220 c C -0.059 174.053 174.090 0.038 0.000 2.110 220 c CA -0.719 55.639 56.329 0.049 0.000 1.407 220 c CB -1.186 41.357 42.510 0.054 0.000 2.635 220 c HN 0.560 nan 8.230 nan 0.000 0.509 221 R N 0.547 121.040 120.500 -0.012 0.000 2.858 221 R HA 0.163 4.448 4.340 -0.092 0.000 0.252 221 R C -2.073 174.194 176.300 -0.055 0.000 1.063 221 R CA -0.424 55.664 56.100 -0.020 0.000 0.955 221 R CB 0.871 31.165 30.300 -0.011 0.000 1.259 221 R HN 0.202 nan 8.270 nan 0.000 0.477 222 D N 0.269 120.647 120.400 -0.038 0.000 2.443 222 D HA 0.240 4.824 4.640 -0.092 0.000 0.239 222 D C 1.459 177.712 176.300 -0.078 0.000 1.136 222 D CA 1.944 55.913 54.000 -0.050 0.000 0.879 222 D CB 0.575 41.367 40.800 -0.013 0.000 1.195 222 D HN 0.735 nan 8.370 nan 0.000 0.443 223 G N 1.090 109.817 108.800 -0.121 0.000 2.196 223 G HA2 -0.280 3.624 3.960 -0.092 0.000 0.268 223 G HA3 -0.280 3.624 3.960 -0.092 0.000 0.268 223 G C 0.402 175.170 174.900 -0.221 0.000 0.975 223 G CA 0.568 45.602 45.100 -0.109 0.000 0.648 223 G HN 0.404 nan 8.290 nan 0.000 0.538 224 K N -0.816 119.367 120.400 -0.362 0.000 2.238 224 K HA 0.772 5.036 4.320 -0.092 0.000 0.239 224 K C -0.793 175.395 176.600 -0.687 0.000 0.987 224 K CA -0.684 55.443 56.287 -0.267 0.000 0.857 224 K CB 1.491 33.962 32.500 -0.048 0.000 1.154 224 K HN 0.187 nan 8.250 nan 0.000 0.439 225 Y N -1.545 118.804 120.300 0.081 0.000 2.524 225 Y HA 0.390 4.884 4.550 -0.092 0.000 0.347 225 Y C 0.679 176.511 175.900 -0.112 0.000 1.005 225 Y CA -1.108 56.964 58.100 -0.046 0.000 1.025 225 Y CB 1.998 40.340 38.460 -0.196 0.000 1.275 225 Y HN 0.697 nan 8.280 nan 0.000 0.460 226 G N 1.379 110.174 108.800 -0.008 0.000 2.432 226 G HA2 0.433 4.337 3.960 -0.092 0.000 0.257 226 G HA3 0.433 4.337 3.960 -0.092 0.000 0.257 226 G C -1.332 173.212 174.900 -0.592 0.000 1.238 226 G CA -0.100 44.890 45.100 -0.184 0.000 0.838 226 G HN 0.322 nan 8.290 nan 0.000 0.547 227 F N 0.412 119.824 119.950 -0.896 0.000 2.422 227 F HA 0.582 5.053 4.527 -0.093 0.000 0.333 227 F C -0.317 174.702 175.800 -1.302 0.000 1.095 227 F CA -0.334 57.013 58.000 -1.089 0.000 1.038 227 F CB 1.963 39.938 39.000 -1.708 0.000 1.156 227 F HN 0.334 nan 8.300 nan 0.000 0.483 228 Y N -0.182 119.733 120.300 -0.642 0.000 2.492 228 Y HA 0.369 4.863 4.550 -0.093 0.000 0.346 228 Y C 0.099 175.723 175.900 -0.460 0.000 0.997 228 Y CA -1.342 56.365 58.100 -0.655 0.000 1.025 228 Y CB 1.736 39.383 38.460 -1.355 0.000 1.263 228 Y HN 0.423 nan 8.280 nan 0.000 0.454 229 T N 2.654 117.182 114.554 -0.042 0.000 2.928 229 T HA -0.049 4.246 4.350 -0.092 0.000 0.305 229 T C -0.323 174.506 174.700 0.216 0.000 1.035 229 T CA 0.070 62.233 62.100 0.106 0.000 1.145 229 T CB -0.072 68.881 68.868 0.141 0.000 0.963 229 T HN 0.466 nan 8.240 nan 0.000 0.545 230 H N 3.746 122.938 119.070 0.202 0.000 2.820 230 H HA 0.241 4.742 4.556 -0.092 0.000 0.278 230 H C 0.844 176.307 175.328 0.225 0.000 1.142 230 H CA -0.432 55.811 56.048 0.326 0.000 1.346 230 H CB 0.393 30.317 29.762 0.269 0.000 1.438 230 H HN 0.375 nan 8.280 nan 0.000 0.473 231 V N 6.098 126.247 119.914 0.392 0.000 2.307 231 V HA -0.260 3.804 4.120 -0.092 0.000 0.245 231 V C 2.206 178.478 176.094 0.297 0.000 1.045 231 V CA 1.654 64.139 62.300 0.309 0.000 1.024 231 V CB -0.854 31.130 31.823 0.268 0.000 0.651 231 V HN 0.591 nan 8.190 nan 0.000 0.449 232 F N 1.663 121.812 119.950 0.332 0.000 2.091 232 F HA -0.199 4.272 4.527 -0.093 0.000 0.299 232 F C 2.596 178.521 175.800 0.208 0.000 1.103 232 F CA 1.729 59.879 58.000 0.251 0.000 1.228 232 F CB -0.440 38.694 39.000 0.224 0.000 0.984 232 F HN 0.005 nan 8.300 nan 0.000 0.477 233 R N 0.101 120.511 120.500 -0.151 0.000 2.159 233 R HA -0.115 4.169 4.340 -0.092 0.000 0.237 233 R C 1.815 177.991 176.300 -0.208 0.000 1.131 233 R CA 1.509 57.409 56.100 -0.333 0.000 0.982 233 R CB -0.617 29.513 30.300 -0.284 0.000 0.868 233 R HN 0.374 nan 8.270 nan 0.000 0.453 234 L N 0.482 121.676 121.223 -0.048 0.000 2.667 234 L HA 0.112 4.397 4.340 -0.092 0.000 0.232 234 L C 1.894 178.841 176.870 0.128 0.000 1.138 234 L CA -0.159 54.738 54.840 0.095 0.000 0.921 234 L CB 0.088 42.252 42.059 0.175 0.000 1.180 234 L HN -0.112 nan 8.230 nan 0.000 0.487 235 K N 1.449 121.819 120.400 -0.050 0.000 2.152 235 K HA -0.189 4.076 4.320 -0.092 0.000 0.206 235 K C 1.804 178.385 176.600 -0.032 0.000 1.048 235 K CA 1.662 57.923 56.287 -0.044 0.000 0.933 235 K CB 0.081 32.495 32.500 -0.143 0.000 0.721 235 K HN 0.068 nan 8.250 nan 0.000 0.447 236 K N -1.074 119.301 120.400 -0.042 0.000 2.057 236 K HA -0.084 4.180 4.320 -0.092 0.000 0.206 236 K C 1.760 178.372 176.600 0.020 0.000 1.050 236 K CA 1.403 57.680 56.287 -0.016 0.000 0.935 236 K CB -0.507 31.985 32.500 -0.014 0.000 0.715 236 K HN 0.288 nan 8.250 nan 0.000 0.439 237 W N 1.582 122.851 121.300 -0.052 0.000 2.335 237 W HA -0.160 4.444 4.660 -0.093 0.000 0.311 237 W C 1.415 177.871 176.519 -0.105 0.000 1.213 237 W CA 1.426 58.733 57.345 -0.064 0.000 1.274 237 W CB -0.398 29.070 29.460 0.014 0.000 1.148 237 W HN -0.043 nan 8.180 nan 0.000 0.498 238 I N 0.550 120.969 120.570 -0.251 0.000 2.069 238 I HA -0.464 3.650 4.170 -0.092 0.000 0.237 238 I C 2.716 178.503 176.117 -0.550 0.000 1.053 238 I CA 2.240 63.247 61.300 -0.487 0.000 1.311 238 I CB -0.985 36.931 38.000 -0.140 0.000 1.030 238 I HN 0.087 nan 8.210 nan 0.000 0.398 239 Q N 0.252 119.854 119.800 -0.330 0.000 2.029 239 Q HA -0.325 3.960 4.340 -0.092 0.000 0.209 239 Q C 2.475 178.275 176.000 -0.335 0.000 0.999 239 Q CA 2.845 58.478 55.803 -0.283 0.000 0.857 239 Q CB -0.244 28.401 28.738 -0.154 0.000 0.926 239 Q HN 0.230 nan 8.270 nan 0.000 0.415 240 K N -0.097 120.115 120.400 -0.313 0.000 2.059 240 K HA -0.179 4.086 4.320 -0.092 0.000 0.212 240 K C 2.064 178.415 176.600 -0.415 0.000 1.050 240 K CA 1.459 57.568 56.287 -0.297 0.000 0.927 240 K CB -1.108 31.247 32.500 -0.241 0.000 0.714 240 K HN 0.439 nan 8.250 nan 0.000 0.447 241 V N -0.709 118.798 119.914 -0.678 0.000 2.453 241 V HA 0.011 4.076 4.120 -0.092 0.000 0.247 241 V C 2.080 177.729 176.094 -0.743 0.000 1.048 241 V CA 2.085 63.909 62.300 -0.793 0.000 1.049 241 V CB -0.331 30.821 31.823 -1.119 0.000 0.672 241 V HN 0.508 nan 8.190 nan 0.000 0.457 242 I N 0.600 120.689 120.570 -0.801 0.000 2.353 242 I HA -0.092 4.022 4.170 -0.092 0.000 0.248 242 I C 2.336 178.258 176.117 -0.325 0.000 1.119 242 I CA 1.631 62.481 61.300 -0.749 0.000 1.417 242 I CB -0.495 36.951 38.000 -0.923 0.000 1.078 242 I HN 0.292 nan 8.210 nan 0.000 0.421 243 D N 1.035 121.271 120.400 -0.274 0.000 2.084 243 D HA -0.123 4.461 4.640 -0.092 0.000 0.194 243 D C 1.556 177.787 176.300 -0.115 0.000 0.990 243 D CA 1.314 55.223 54.000 -0.151 0.000 0.826 243 D CB -0.436 40.287 40.800 -0.128 0.000 0.971 243 D HN 0.407 nan 8.370 nan 0.000 0.453 244 Q N 0.000 119.707 119.800 -0.155 0.000 2.315 244 Q HA 0.000 4.285 4.340 -0.092 0.000 0.214 244 Q CA 0.000 55.740 55.803 -0.106 0.000 1.022 244 Q CB 0.000 nan 28.738 nan 0.000 1.108 244 Q HN 0.000 nan 8.270 nan 0.000 0.481