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 3caw_1_A DATA FIRST_RESID 3 DATA SEQUENCE KISYSPYTLK PVXXXXXXXX XXAREGVLLK VEWNDGLYGF ADLHPWPELG DATA SEQUENCE DLSLEEQLSD LRMGRMTTQI EQSIWLARRD ALLRKEKKHV FDGGEKIKNN DATA SEQUENCE YLLSHFQDLK PGFLDGLKNE GYNTVKVKMG RDLQKEADML THIAASGMRM DATA SEQUENCE RLDFNALGSW QTFEKFMVNL PLTVRPLIEY VEDPFPFDFH AWGEARKLAK DATA SEQUENCE IALDNQYDKV PWGKIASAPF DVIVIKPAKT DVDKAVAQCQ KWNLKLAVTS DATA SEQUENCE YMDHPVGVVH AVGVAMELKD KYGDMILESG CLTHRLYQMD SFAAELSTQG DATA SEQUENCE PYLLKNKGTG VGFDKLLEAL TWYQLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.466 176.600 -0.223 0.000 0.988 3 K CA 0.000 56.179 56.287 -0.181 0.000 0.838 3 K CB 0.000 32.414 32.500 -0.144 0.000 1.064 4 I N 1.830 122.324 120.570 -0.126 0.000 2.478 4 I HA 0.337 4.497 4.170 -0.016 0.000 0.287 4 I C -0.615 175.520 176.117 0.029 0.000 1.042 4 I CA -0.577 60.671 61.300 -0.087 0.000 1.067 4 I CB 2.186 40.151 38.000 -0.058 0.000 1.233 4 I HN 0.430 nan 8.210 nan 0.000 0.431 5 S N 4.372 120.112 115.700 0.067 0.000 2.634 5 S HA 0.762 5.222 4.470 -0.016 0.000 0.296 5 S C -1.304 173.562 174.600 0.443 0.000 1.104 5 S CA -0.596 57.739 58.200 0.224 0.000 0.920 5 S CB 2.250 65.545 63.200 0.158 0.000 1.111 5 S HN 0.553 nan 8.310 nan 0.000 0.493 6 Y N -0.959 119.581 120.300 0.399 0.000 2.609 6 Y HA 0.848 5.389 4.550 -0.015 0.000 0.342 6 Y C -0.714 175.385 175.900 0.330 0.000 1.058 6 Y CA -1.079 57.287 58.100 0.444 0.000 1.055 6 Y CB 1.352 39.967 38.460 0.259 0.000 1.292 6 Y HN 0.514 nan 8.280 nan 0.000 0.476 7 S N 4.051 119.851 115.700 0.166 0.000 2.736 7 S HA 0.565 5.026 4.470 -0.016 0.000 0.285 7 S C -3.145 171.554 174.600 0.165 0.000 1.163 7 S CA -1.465 56.622 58.200 -0.188 0.000 1.025 7 S CB 1.286 64.004 63.200 -0.804 0.000 1.030 7 S HN 0.627 nan 8.310 nan 0.000 0.486 8 P HA 0.394 nan 4.420 nan 0.000 0.276 8 P C -1.354 176.031 177.300 0.142 0.000 1.244 8 P CA -0.183 63.021 63.100 0.173 0.000 0.801 8 P CB 0.485 32.296 31.700 0.186 0.000 1.006 9 Y N -2.511 117.804 120.300 0.026 0.000 2.656 9 Y HA 0.711 5.251 4.550 -0.016 0.000 0.334 9 Y C -1.250 174.655 175.900 0.008 0.000 1.179 9 Y CA -1.059 57.053 58.100 0.020 0.000 1.050 9 Y CB 0.831 39.314 38.460 0.038 0.000 1.308 9 Y HN 0.524 nan 8.280 nan 0.000 0.456 10 T N 0.675 115.363 114.554 0.223 0.000 2.893 10 T HA 0.766 5.106 4.350 -0.016 0.000 0.293 10 T C -1.370 173.440 174.700 0.184 0.000 1.027 10 T CA -0.767 61.394 62.100 0.103 0.000 0.988 10 T CB 1.578 70.460 68.868 0.025 0.000 1.043 10 T HN 0.829 nan 8.240 nan 0.000 0.461 11 L N 2.283 123.563 121.223 0.095 0.000 2.341 11 L HA 0.570 4.901 4.340 -0.016 0.000 0.278 11 L C -0.030 176.857 176.870 0.027 0.000 1.005 11 L CA -1.012 53.800 54.840 -0.047 0.000 0.818 11 L CB 2.035 43.803 42.059 -0.485 0.000 1.259 11 L HN 0.605 nan 8.230 nan 0.000 0.418 12 K N 3.905 124.383 120.400 0.130 0.000 2.293 12 K HA 0.423 4.734 4.320 -0.016 0.000 0.267 12 K C -2.513 174.274 176.600 0.313 0.000 1.010 12 K CA -1.820 54.574 56.287 0.179 0.000 0.875 12 K CB 1.417 33.983 32.500 0.111 0.000 1.106 12 K HN 0.177 nan 8.250 nan 0.000 0.450 13 P HA -0.059 nan 4.420 nan 0.000 0.267 13 P C 0.035 177.389 177.300 0.091 0.000 1.200 13 P CA -0.217 63.008 63.100 0.208 0.000 0.772 13 P CB 0.567 32.353 31.700 0.144 0.000 0.855 26 R N 0.570 121.046 120.500 -0.039 0.000 2.670 26 R HA 0.601 4.932 4.340 -0.016 0.000 0.289 26 R C -1.080 175.115 176.300 -0.175 0.000 0.965 26 R CA -0.632 55.394 56.100 -0.123 0.000 0.899 26 R CB 2.323 32.597 30.300 -0.042 0.000 1.173 26 R HN 0.794 nan 8.270 nan 0.000 0.456 27 E N 0.423 120.423 120.200 -0.333 0.000 2.195 27 E HA 0.625 4.966 4.350 -0.016 0.000 0.271 27 E C -0.328 175.864 176.600 -0.681 0.000 0.923 27 E CA -0.779 55.365 56.400 -0.425 0.000 0.790 27 E CB 2.315 31.827 29.700 -0.313 0.000 1.155 27 E HN 0.748 nan 8.360 nan 0.000 0.402 28 G N 0.172 108.419 108.800 -0.922 0.000 2.600 28 G HA2 0.551 4.502 3.960 -0.016 0.000 0.293 28 G HA3 0.551 4.502 3.960 -0.016 0.000 0.293 28 G C -1.322 173.012 174.900 -0.943 0.000 1.408 28 G CA -0.435 44.128 45.100 -0.894 0.000 0.782 28 G HN 0.504 nan 8.290 nan 0.000 0.482 29 V N -2.078 117.657 119.914 -0.299 0.000 2.971 29 V HA 0.826 4.936 4.120 -0.016 0.000 0.309 29 V C -0.576 175.732 176.094 0.355 0.000 1.130 29 V CA -1.105 61.239 62.300 0.072 0.000 0.964 29 V CB 1.543 33.446 31.823 0.133 0.000 1.029 29 V HN 0.790 nan 8.190 nan 0.000 0.427 30 L N 3.427 124.880 121.223 0.382 0.000 2.379 30 L HA 0.631 4.962 4.340 -0.016 0.000 0.269 30 L C -0.558 176.655 176.870 0.571 0.000 1.084 30 L CA -0.575 54.470 54.840 0.342 0.000 0.802 30 L CB 1.598 43.770 42.059 0.188 0.000 1.175 30 L HN 0.551 nan 8.230 nan 0.000 0.448 31 L N 2.706 124.221 121.223 0.486 0.000 2.362 31 L HA 0.515 4.845 4.340 -0.016 0.000 0.271 31 L C -0.424 176.539 176.870 0.156 0.000 1.002 31 L CA -0.632 54.434 54.840 0.377 0.000 0.818 31 L CB 2.112 44.301 42.059 0.217 0.000 1.298 31 L HN 0.493 nan 8.230 nan 0.000 0.420 32 K N 2.645 122.961 120.400 -0.139 0.000 2.394 32 K HA 0.627 4.937 4.320 -0.016 0.000 0.260 32 K C -1.576 174.802 176.600 -0.371 0.000 0.967 32 K CA -0.484 55.470 56.287 -0.555 0.000 0.855 32 K CB 1.679 33.479 32.500 -1.167 0.000 1.101 32 K HN 0.377 nan 8.250 nan 0.000 0.433 33 V N 3.665 123.353 119.914 -0.377 0.000 2.513 33 V HA 0.389 4.500 4.120 -0.016 0.000 0.299 33 V C -0.618 175.167 176.094 -0.515 0.000 1.035 33 V CA -0.808 61.204 62.300 -0.480 0.000 0.889 33 V CB 1.626 33.102 31.823 -0.578 0.000 0.988 33 V HN 0.817 nan 8.190 nan 0.000 0.440 34 E N 3.607 123.469 120.200 -0.564 0.000 2.222 34 E HA 0.439 4.780 4.350 -0.016 0.000 0.267 34 E C -1.251 175.122 176.600 -0.378 0.000 0.884 34 E CA -0.513 55.726 56.400 -0.269 0.000 0.764 34 E CB 2.338 31.950 29.700 -0.146 0.000 1.169 34 E HN 0.591 nan 8.360 nan 0.000 0.413 35 W N 0.998 122.278 121.300 -0.033 0.000 2.630 35 W HA 0.172 4.823 4.660 -0.016 0.000 0.365 35 W C 1.368 177.876 176.519 -0.018 0.000 1.270 35 W CA -0.508 56.820 57.345 -0.028 0.000 1.291 35 W CB 0.877 30.314 29.460 -0.039 0.000 1.440 35 W HN 0.601 nan 8.180 nan 0.000 0.652 36 N N 1.073 119.917 118.700 0.238 0.000 2.058 36 N HA -0.236 4.495 4.740 -0.016 0.000 0.191 36 N C 1.056 176.631 175.510 0.108 0.000 1.037 36 N CA 2.413 55.539 53.050 0.126 0.000 0.848 36 N CB -0.330 38.218 38.487 0.102 0.000 1.021 36 N HN 0.369 nan 8.380 nan 0.000 0.422 37 D N -1.287 119.179 120.400 0.110 0.000 2.429 37 D HA 0.025 4.656 4.640 -0.016 0.000 0.230 37 D C 1.195 177.529 176.300 0.056 0.000 1.005 37 D CA 0.925 54.958 54.000 0.056 0.000 0.963 37 D CB -0.877 39.929 40.800 0.010 0.000 0.872 37 D HN 0.421 nan 8.370 nan 0.000 0.524 38 G N -0.907 107.949 108.800 0.094 0.000 2.159 38 G HA2 -0.278 3.673 3.960 -0.016 0.000 0.256 38 G HA3 -0.278 3.673 3.960 -0.016 0.000 0.256 38 G C 0.072 175.041 174.900 0.116 0.000 0.977 38 G CA 0.247 45.404 45.100 0.095 0.000 0.652 38 G HN 0.435 nan 8.290 nan 0.000 0.531 39 L N -0.030 121.266 121.223 0.120 0.000 2.379 39 L HA 0.767 5.098 4.340 -0.016 0.000 0.269 39 L C 0.421 177.436 176.870 0.240 0.000 1.084 39 L CA -1.418 53.455 54.840 0.055 0.000 0.802 39 L CB 1.116 43.129 42.059 -0.077 0.000 1.175 39 L HN 0.352 nan 8.230 nan 0.000 0.448 40 Y N -0.300 120.033 120.300 0.055 0.000 2.534 40 Y HA 0.884 5.424 4.550 -0.016 0.000 0.345 40 Y C -0.428 175.360 175.900 -0.188 0.000 1.031 40 Y CA -1.013 57.066 58.100 -0.035 0.000 1.022 40 Y CB 1.643 39.975 38.460 -0.213 0.000 1.292 40 Y HN 0.559 nan 8.280 nan 0.000 0.459 41 G N 1.509 110.242 108.800 -0.112 0.000 2.708 41 G HA2 0.700 4.651 3.960 -0.016 0.000 0.289 41 G HA3 0.700 4.651 3.960 -0.016 0.000 0.289 41 G C -2.349 172.203 174.900 -0.580 0.000 1.416 41 G CA -1.108 43.810 45.100 -0.303 0.000 0.829 41 G HN 0.491 nan 8.290 nan 0.000 0.480 42 F N -0.302 119.751 119.950 0.170 0.000 2.577 42 F HA 0.876 5.394 4.527 -0.016 0.000 0.318 42 F C 0.549 176.526 175.800 0.295 0.000 1.065 42 F CA -0.457 57.637 58.000 0.156 0.000 0.929 42 F CB 2.608 41.711 39.000 0.172 0.000 1.237 42 F HN 0.798 nan 8.300 nan 0.000 0.468 43 A N 0.908 123.986 122.820 0.430 0.000 2.581 43 A HA 0.628 4.939 4.320 -0.016 0.000 0.290 43 A C -2.110 175.647 177.584 0.288 0.000 1.119 43 A CA -0.652 51.603 52.037 0.363 0.000 0.670 43 A CB 1.692 20.797 19.000 0.175 0.000 1.280 43 A HN 0.659 nan 8.150 nan 0.000 0.425 44 D N -0.841 119.713 120.400 0.257 0.000 2.269 44 D HA 0.613 5.243 4.640 -0.016 0.000 0.244 44 D C -1.361 175.092 176.300 0.255 0.000 0.992 44 D CA -0.190 53.952 54.000 0.237 0.000 0.894 44 D CB 1.635 42.574 40.800 0.232 0.000 1.248 44 D HN 0.567 nan 8.370 nan 0.000 0.468 45 L N 3.603 124.994 121.223 0.280 0.000 2.415 45 L HA 0.402 4.733 4.340 -0.016 0.000 0.268 45 L C -1.969 175.062 176.870 0.267 0.000 0.984 45 L CA -0.423 54.553 54.840 0.227 0.000 0.853 45 L CB 1.313 43.453 42.059 0.135 0.000 1.215 45 L HN 0.574 nan 8.230 nan 0.000 0.419 46 H N 5.607 124.831 119.070 0.257 0.000 2.854 46 H HA 0.503 5.050 4.556 -0.016 0.000 0.275 46 H C -2.799 172.728 175.328 0.330 0.000 1.198 46 H CA -1.717 54.489 56.048 0.263 0.000 1.489 46 H CB 1.720 31.713 29.762 0.386 0.000 1.519 46 H HN 0.423 nan 8.280 nan 0.000 0.503 47 P HA 0.017 nan 4.420 nan 0.000 0.275 47 P C -0.704 176.657 177.300 0.101 0.000 1.228 47 P CA -0.047 63.166 63.100 0.188 0.000 0.786 47 P CB 0.698 32.410 31.700 0.019 0.000 0.927 48 W N 4.018 125.433 121.300 0.192 0.000 2.433 48 W HA 0.329 4.980 4.660 -0.016 0.000 0.288 48 W C -1.931 174.641 176.519 0.089 0.000 0.986 48 W CA -1.428 55.971 57.345 0.091 0.000 1.680 48 W CB 0.956 30.385 29.460 -0.051 0.000 1.615 48 W HN 0.479 nan 8.180 nan 0.000 0.416 49 P HA -0.233 nan 4.420 nan 0.000 0.217 49 P C 1.102 178.493 177.300 0.150 0.000 1.148 49 P CA 1.759 64.924 63.100 0.108 0.000 0.828 49 P CB 0.487 32.199 31.700 0.019 0.000 0.783 50 E N -0.820 119.499 120.200 0.198 0.000 2.265 50 E HA -0.096 4.244 4.350 -0.016 0.000 0.196 50 E C 1.423 178.160 176.600 0.229 0.000 0.996 50 E CA 0.852 57.385 56.400 0.220 0.000 0.832 50 E CB -0.683 29.200 29.700 0.305 0.000 0.756 50 E HN 0.303 nan 8.360 nan 0.000 0.491 51 L N -1.392 119.998 121.223 0.279 0.000 2.667 51 L HA 0.339 4.669 4.340 -0.016 0.000 0.232 51 L C 1.136 178.123 176.870 0.195 0.000 1.138 51 L CA 0.271 55.242 54.840 0.218 0.000 0.921 51 L CB 0.340 42.530 42.059 0.217 0.000 1.180 51 L HN 0.332 nan 8.230 nan 0.000 0.487 52 G N -0.767 108.141 108.800 0.180 0.000 2.184 52 G HA2 -0.193 3.758 3.960 -0.016 0.000 0.206 52 G HA3 -0.193 3.758 3.960 -0.016 0.000 0.206 52 G C -0.096 174.888 174.900 0.140 0.000 0.995 52 G CA -0.478 44.707 45.100 0.141 0.000 0.651 52 G HN 0.276 nan 8.290 nan 0.000 0.511 53 D N 0.519 121.029 120.400 0.183 0.000 2.344 53 D HA 0.469 5.100 4.640 -0.016 0.000 0.244 53 D C 1.256 177.617 176.300 0.101 0.000 1.134 53 D CA -0.143 53.955 54.000 0.162 0.000 0.930 53 D CB 0.955 41.897 40.800 0.238 0.000 1.175 53 D HN 0.271 nan 8.370 nan 0.000 0.437 54 L N 0.902 122.167 121.223 0.071 0.000 2.436 54 L HA 0.090 4.420 4.340 -0.016 0.000 0.265 54 L C 1.324 178.205 176.870 0.018 0.000 1.168 54 L CA -0.424 54.438 54.840 0.036 0.000 0.815 54 L CB 0.574 42.647 42.059 0.023 0.000 1.109 54 L HN 0.429 nan 8.230 nan 0.000 0.462 55 S N 1.532 117.226 115.700 -0.011 0.000 2.587 55 S HA 0.000 4.461 4.470 -0.016 0.000 0.260 55 S C 0.864 175.423 174.600 -0.068 0.000 1.353 55 S CA -0.542 57.629 58.200 -0.048 0.000 0.995 55 S CB 0.696 63.860 63.200 -0.060 0.000 0.912 55 S HN 0.563 nan 8.310 nan 0.000 0.568 56 L N 1.119 122.273 121.223 -0.115 0.000 2.017 56 L HA -0.040 4.291 4.340 -0.016 0.000 0.208 56 L C 2.315 179.109 176.870 -0.127 0.000 1.073 56 L CA 2.084 56.841 54.840 -0.138 0.000 0.745 56 L CB -1.370 40.565 42.059 -0.208 0.000 0.894 56 L HN 0.846 nan 8.230 nan 0.000 0.432 57 E N -0.259 119.869 120.200 -0.121 0.000 2.085 57 E HA -0.269 4.072 4.350 -0.016 0.000 0.194 57 E C 2.140 178.690 176.600 -0.084 0.000 0.994 57 E CA 1.665 58.000 56.400 -0.109 0.000 0.801 57 E CB -0.332 29.313 29.700 -0.092 0.000 0.743 57 E HN 0.673 nan 8.360 nan 0.000 0.453 58 E N 0.527 120.689 120.200 -0.064 0.000 2.107 58 E HA -0.183 4.158 4.350 -0.016 0.000 0.191 58 E C 2.067 178.643 176.600 -0.039 0.000 0.982 58 E CA 0.828 57.202 56.400 -0.043 0.000 0.809 58 E CB 0.090 29.773 29.700 -0.028 0.000 0.756 58 E HN 0.287 nan 8.360 nan 0.000 0.459 59 Q N 0.072 119.848 119.800 -0.041 0.000 2.084 59 Q HA -0.149 4.181 4.340 -0.016 0.000 0.202 59 Q C 2.391 178.365 176.000 -0.044 0.000 0.978 59 Q CA 1.223 57.008 55.803 -0.030 0.000 0.844 59 Q CB -0.014 28.713 28.738 -0.020 0.000 0.898 59 Q HN 0.373 nan 8.270 nan 0.000 0.426 60 L N -0.082 121.096 121.223 -0.075 0.000 2.093 60 L HA -0.151 4.180 4.340 -0.016 0.000 0.208 60 L C 2.647 179.473 176.870 -0.074 0.000 1.085 60 L CA 0.838 55.620 54.840 -0.096 0.000 0.755 60 L CB -0.464 41.490 42.059 -0.173 0.000 0.904 60 L HN 0.195 nan 8.230 nan 0.000 0.435 61 S N 0.050 115.710 115.700 -0.067 0.000 2.368 61 S HA -0.209 4.251 4.470 -0.016 0.000 0.225 61 S C 1.568 176.148 174.600 -0.032 0.000 1.030 61 S CA 1.826 59.996 58.200 -0.049 0.000 0.999 61 S CB -0.186 62.987 63.200 -0.045 0.000 0.844 61 S HN 0.398 nan 8.310 nan 0.000 0.459 62 D N 1.031 121.414 120.400 -0.028 0.000 2.144 62 D HA -0.053 4.578 4.640 -0.016 0.000 0.199 62 D C 1.845 178.137 176.300 -0.014 0.000 0.984 62 D CA 0.757 54.747 54.000 -0.017 0.000 0.834 62 D CB -0.549 40.244 40.800 -0.011 0.000 0.955 62 D HN 0.334 nan 8.370 nan 0.000 0.465 63 L N 1.079 122.290 121.223 -0.019 0.000 2.042 63 L HA -0.152 4.178 4.340 -0.016 0.000 0.210 63 L C 1.994 178.856 176.870 -0.013 0.000 1.076 63 L CA 1.730 56.561 54.840 -0.014 0.000 0.749 63 L CB -0.256 41.792 42.059 -0.019 0.000 0.893 63 L HN -0.092 nan 8.230 nan 0.000 0.432 64 R N -1.072 119.418 120.500 -0.017 0.000 2.120 64 R HA -0.166 4.165 4.340 -0.016 0.000 0.234 64 R C 2.249 178.545 176.300 -0.008 0.000 1.123 64 R CA 1.767 57.861 56.100 -0.011 0.000 0.975 64 R CB -0.520 29.772 30.300 -0.013 0.000 0.866 64 R HN 0.460 nan 8.270 nan 0.000 0.446 65 M N -0.499 119.096 119.600 -0.009 0.000 2.476 65 M HA -0.019 4.451 4.480 -0.016 0.000 0.262 65 M C 0.750 177.048 176.300 -0.003 0.000 1.079 65 M CA 1.781 57.077 55.300 -0.006 0.000 1.104 65 M CB 0.474 33.070 32.600 -0.006 0.000 1.409 65 M HN 0.382 nan 8.290 nan 0.000 0.467 66 G N 0.958 109.756 108.800 -0.003 0.000 2.211 66 G HA2 -0.216 3.735 3.960 -0.016 0.000 0.201 66 G HA3 -0.216 3.735 3.960 -0.016 0.000 0.201 66 G C 0.183 175.084 174.900 0.001 0.000 0.997 66 G CA 0.005 45.105 45.100 -0.001 0.000 0.652 66 G HN 0.496 nan 8.290 nan 0.000 0.500 67 R N 0.341 120.841 120.500 0.000 0.000 2.368 67 R HA 0.768 5.098 4.340 -0.016 0.000 0.302 67 R C -0.249 176.053 176.300 0.004 0.000 1.002 67 R CA -0.698 55.404 56.100 0.003 0.000 0.929 67 R CB 0.650 30.952 30.300 0.004 0.000 1.073 67 R HN 0.239 nan 8.270 nan 0.000 0.464 68 M N 4.169 123.774 119.600 0.008 0.000 2.181 68 M HA 0.233 4.703 4.480 -0.016 0.000 0.323 68 M C -0.430 175.878 176.300 0.013 0.000 1.004 68 M CA -0.514 54.793 55.300 0.011 0.000 0.941 68 M CB 1.718 34.327 32.600 0.015 0.000 1.579 68 M HN 0.817 nan 8.290 nan 0.000 0.427 69 T N 0.514 115.076 114.554 0.013 0.000 2.856 69 T HA 0.137 4.478 4.350 -0.016 0.000 0.306 69 T C 1.306 176.013 174.700 0.012 0.000 1.062 69 T CA 0.020 62.130 62.100 0.015 0.000 1.083 69 T CB 0.676 69.556 68.868 0.020 0.000 0.984 69 T HN 0.834 nan 8.240 nan 0.000 0.542 70 T N -1.208 113.349 114.554 0.004 0.000 2.833 70 T HA -0.207 4.134 4.350 -0.016 0.000 0.269 70 T C 1.853 176.541 174.700 -0.020 0.000 1.054 70 T CA 1.369 63.461 62.100 -0.013 0.000 1.135 70 T CB -0.511 68.342 68.868 -0.024 0.000 0.869 70 T HN 0.748 nan 8.240 nan 0.000 0.466 71 Q N 0.685 120.479 119.800 -0.010 0.000 2.079 71 Q HA -0.010 4.321 4.340 -0.016 0.000 0.200 71 Q C 2.284 178.301 176.000 0.028 0.000 0.974 71 Q CA 1.320 57.119 55.803 -0.007 0.000 0.840 71 Q CB -0.332 28.416 28.738 0.017 0.000 0.898 71 Q HN 0.637 nan 8.270 nan 0.000 0.430 72 I N 0.540 121.131 120.570 0.035 0.000 2.315 72 I HA -0.227 3.934 4.170 -0.016 0.000 0.248 72 I C 2.060 178.213 176.117 0.060 0.000 1.117 72 I CA 1.104 62.434 61.300 0.049 0.000 1.404 72 I CB -0.184 37.836 38.000 0.035 0.000 1.071 72 I HN 0.306 nan 8.210 nan 0.000 0.419 73 E N 0.297 120.525 120.200 0.047 0.000 2.118 73 E HA -0.255 4.085 4.350 -0.016 0.000 0.195 73 E C 2.204 178.865 176.600 0.101 0.000 0.992 73 E CA 0.972 57.411 56.400 0.064 0.000 0.804 73 E CB 0.014 29.730 29.700 0.027 0.000 0.741 73 E HN 0.421 nan 8.360 nan 0.000 0.458 74 Q N 0.071 119.907 119.800 0.060 0.000 2.119 74 Q HA -0.059 4.271 4.340 -0.016 0.000 0.201 74 Q C 2.329 178.430 176.000 0.168 0.000 0.972 74 Q CA 0.924 56.784 55.803 0.095 0.000 0.847 74 Q CB -0.176 28.562 28.738 0.001 0.000 0.903 74 Q HN 0.123 nan 8.270 nan 0.000 0.433 75 S N 0.836 116.605 115.700 0.116 0.000 2.383 75 S HA -0.097 4.364 4.470 -0.016 0.000 0.229 75 S C 1.906 176.585 174.600 0.133 0.000 1.030 75 S CA 0.767 59.033 58.200 0.110 0.000 1.002 75 S CB -0.066 63.202 63.200 0.112 0.000 0.829 75 S HN 0.257 nan 8.310 nan 0.000 0.467 76 I N -0.182 120.487 120.570 0.166 0.000 2.252 76 I HA -0.123 4.038 4.170 -0.016 0.000 0.245 76 I C 2.086 178.389 176.117 0.311 0.000 1.102 76 I CA 0.901 62.334 61.300 0.222 0.000 1.385 76 I CB -1.361 36.757 38.000 0.196 0.000 1.064 76 I HN 0.463 nan 8.210 nan 0.000 0.414 77 W N 1.987 123.336 121.300 0.081 0.000 2.338 77 W HA -0.193 4.458 4.660 -0.014 0.000 0.304 77 W C 2.386 178.900 176.519 -0.008 0.000 1.212 77 W CA 1.542 58.910 57.345 0.038 0.000 1.264 77 W CB -0.404 29.057 29.460 0.000 0.000 1.142 77 W HN -0.005 nan 8.180 nan 0.000 0.512 78 L N 0.259 121.515 121.223 0.055 0.000 2.056 78 L HA -0.144 4.187 4.340 -0.016 0.000 0.207 78 L C 2.728 179.482 176.870 -0.192 0.000 1.078 78 L CA 1.304 55.961 54.840 -0.306 0.000 0.749 78 L CB -1.433 40.282 42.059 -0.573 0.000 0.901 78 L HN 0.062 nan 8.230 nan 0.000 0.433 79 A N 0.149 122.979 122.820 0.018 0.000 1.978 79 A HA -0.259 4.052 4.320 -0.016 0.000 0.220 79 A C 2.333 180.000 177.584 0.137 0.000 1.170 79 A CA 1.869 54.015 52.037 0.182 0.000 0.636 79 A CB -0.471 18.679 19.000 0.250 0.000 0.810 79 A HN 0.290 nan 8.150 nan 0.000 0.448 80 R N 0.006 120.501 120.500 -0.008 0.000 2.075 80 R HA -0.032 4.298 4.340 -0.016 0.000 0.232 80 R C 2.202 178.245 176.300 -0.429 0.000 1.126 80 R CA 1.791 57.594 56.100 -0.496 0.000 0.963 80 R CB -0.501 29.460 30.300 -0.566 0.000 0.858 80 R HN 0.549 nan 8.270 nan 0.000 0.435 81 R N -0.072 120.196 120.500 -0.388 0.000 2.083 81 R HA -0.144 4.187 4.340 -0.016 0.000 0.237 81 R C 2.019 178.218 176.300 -0.167 0.000 1.137 81 R CA 1.878 57.781 56.100 -0.328 0.000 0.951 81 R CB -0.586 29.487 30.300 -0.378 0.000 0.851 81 R HN 0.372 nan 8.270 nan 0.000 0.434 82 D N 0.197 120.580 120.400 -0.029 0.000 2.123 82 D HA -0.151 4.480 4.640 -0.016 0.000 0.196 82 D C 1.800 178.043 176.300 -0.095 0.000 0.992 82 D CA 1.541 55.550 54.000 0.014 0.000 0.833 82 D CB 0.006 40.917 40.800 0.186 0.000 0.954 82 D HN 0.265 nan 8.370 nan 0.000 0.455 83 A N 0.169 122.894 122.820 -0.159 0.000 1.858 83 A HA -0.121 4.190 4.320 -0.016 0.000 0.216 83 A C 2.423 179.845 177.584 -0.270 0.000 1.190 83 A CA 1.334 53.220 52.037 -0.252 0.000 0.617 83 A CB -0.960 17.869 19.000 -0.285 0.000 0.827 83 A HN 0.371 nan 8.150 nan 0.000 0.443 84 L N -0.764 120.293 121.223 -0.276 0.000 2.046 84 L HA -0.194 4.136 4.340 -0.016 0.000 0.208 84 L C 2.611 179.378 176.870 -0.172 0.000 1.077 84 L CA 1.101 55.802 54.840 -0.231 0.000 0.747 84 L CB -0.621 41.295 42.059 -0.237 0.000 0.896 84 L HN 0.372 nan 8.230 nan 0.000 0.432 85 L N -0.634 120.497 121.223 -0.153 0.000 2.046 85 L HA -0.192 4.139 4.340 -0.016 0.000 0.208 85 L C 2.849 179.653 176.870 -0.110 0.000 1.077 85 L CA 1.273 56.044 54.840 -0.115 0.000 0.747 85 L CB -0.440 41.556 42.059 -0.106 0.000 0.896 85 L HN 0.177 nan 8.230 nan 0.000 0.432 86 R N -0.173 120.249 120.500 -0.131 0.000 2.096 86 R HA -0.203 4.128 4.340 -0.016 0.000 0.235 86 R C 2.285 178.504 176.300 -0.135 0.000 1.127 86 R CA 1.194 57.220 56.100 -0.124 0.000 0.968 86 R CB -0.214 29.986 30.300 -0.166 0.000 0.861 86 R HN 0.087 nan 8.270 nan 0.000 0.440 87 K N 1.712 122.012 120.400 -0.166 0.000 2.002 87 K HA -0.177 4.134 4.320 -0.016 0.000 0.209 87 K C 1.486 178.031 176.600 -0.092 0.000 1.048 87 K CA 1.956 58.160 56.287 -0.139 0.000 0.930 87 K CB -0.058 32.351 32.500 -0.151 0.000 0.714 87 K HN 0.356 nan 8.250 nan 0.000 0.438 88 E N 0.632 120.780 120.200 -0.086 0.000 2.494 88 E HA -0.012 4.328 4.350 -0.016 0.000 0.193 88 E C -0.623 175.949 176.600 -0.047 0.000 1.074 88 E CA 0.051 56.414 56.400 -0.062 0.000 0.867 88 E CB -0.180 29.483 29.700 -0.061 0.000 0.924 88 E HN 0.165 nan 8.360 nan 0.000 0.502 89 K N 1.138 121.509 120.400 -0.049 0.000 3.148 89 K HA -0.143 4.168 4.320 -0.016 0.000 0.267 89 K C -0.632 175.956 176.600 -0.021 0.000 0.996 89 K CA 0.692 56.960 56.287 -0.032 0.000 0.737 89 K CB -0.831 31.656 32.500 -0.023 0.000 1.308 89 K HN 0.118 nan 8.250 nan 0.000 0.470 90 K N 0.373 120.759 120.400 -0.024 0.000 2.350 90 K HA 0.383 4.694 4.320 -0.016 0.000 0.241 90 K C -0.425 176.184 176.600 0.015 0.000 0.994 90 K CA -0.776 55.513 56.287 0.003 0.000 0.839 90 K CB 1.360 33.858 32.500 -0.003 0.000 1.244 90 K HN 0.191 nan 8.250 nan 0.000 0.443 91 H N 0.480 119.524 119.070 -0.044 0.000 2.502 91 H HA 0.177 4.723 4.556 -0.016 0.000 0.338 91 H C 0.658 175.992 175.328 0.011 0.000 1.155 91 H CA -0.242 55.770 56.048 -0.060 0.000 1.237 91 H CB 1.950 31.642 29.762 -0.116 0.000 1.534 91 H HN 0.265 nan 8.280 nan 0.000 0.523 92 V N 4.842 124.682 119.914 -0.124 0.000 2.688 92 V HA -0.222 3.888 4.120 -0.016 0.000 0.256 92 V C 1.411 177.767 176.094 0.438 0.000 1.084 92 V CA 1.628 64.004 62.300 0.126 0.000 1.103 92 V CB -0.839 31.014 31.823 0.050 0.000 0.688 92 V HN 0.564 nan 8.190 nan 0.000 0.480 93 F N 0.086 120.265 119.950 0.380 0.000 2.367 93 F HA 0.125 4.643 4.527 -0.015 0.000 0.298 93 F C 1.177 177.017 175.800 0.067 0.000 1.094 93 F CA -0.367 57.733 58.000 0.168 0.000 1.409 93 F CB -0.669 38.356 39.000 0.042 0.000 1.064 93 F HN 0.224 nan 8.300 nan 0.000 0.528 94 D N 0.164 120.721 120.400 0.262 0.000 2.493 94 D HA 0.281 4.911 4.640 -0.016 0.000 0.240 94 D C 1.616 177.958 176.300 0.070 0.000 1.142 94 D CA 1.360 55.432 54.000 0.120 0.000 0.872 94 D CB 0.624 41.476 40.800 0.086 0.000 1.173 94 D HN 0.367 nan 8.370 nan 0.000 0.467 95 G N 1.572 110.393 108.800 0.034 0.000 2.253 95 G HA2 -0.207 3.744 3.960 -0.016 0.000 0.251 95 G HA3 -0.207 3.744 3.960 -0.016 0.000 0.251 95 G C 0.755 175.653 174.900 -0.002 0.000 0.998 95 G CA 0.259 45.364 45.100 0.008 0.000 0.621 95 G HN 0.842 nan 8.290 nan 0.000 0.524 96 G N -0.326 108.478 108.800 0.006 0.000 2.528 96 G HA2 0.564 4.514 3.960 -0.016 0.000 0.289 96 G HA3 0.564 4.514 3.960 -0.016 0.000 0.289 96 G C -0.346 174.531 174.900 -0.038 0.000 1.192 96 G CA -0.250 44.836 45.100 -0.024 0.000 0.921 96 G HN 0.407 nan 8.290 nan 0.000 0.512 97 E N 0.054 120.228 120.200 -0.043 0.000 2.166 97 E HA 0.192 4.533 4.350 -0.016 0.000 0.275 97 E C -0.201 176.374 176.600 -0.042 0.000 0.941 97 E CA -0.611 55.770 56.400 -0.033 0.000 0.784 97 E CB 1.752 31.445 29.700 -0.012 0.000 1.115 97 E HN 0.598 nan 8.360 nan 0.000 0.399 98 K N 2.701 123.079 120.400 -0.037 0.000 2.469 98 K HA 0.262 4.573 4.320 -0.016 0.000 0.274 98 K C -0.284 176.390 176.600 0.123 0.000 0.983 98 K CA 0.063 56.347 56.287 -0.004 0.000 0.974 98 K CB 0.899 33.350 32.500 -0.082 0.000 0.913 98 K HN 0.465 nan 8.250 nan 0.000 0.493 99 I N 0.699 121.372 120.570 0.171 0.000 2.686 99 I HA 0.249 4.410 4.170 -0.016 0.000 0.295 99 I C -1.143 174.984 176.117 0.016 0.000 1.114 99 I CA -1.090 60.279 61.300 0.115 0.000 1.038 99 I CB 2.104 40.125 38.000 0.035 0.000 1.238 99 I HN 0.681 nan 8.210 nan 0.000 0.420 100 K N 5.356 125.650 120.400 -0.177 0.000 2.144 100 K HA 0.384 4.694 4.320 -0.016 0.000 0.270 100 K C -0.751 175.744 176.600 -0.175 0.000 1.005 100 K CA -0.670 55.359 56.287 -0.431 0.000 0.932 100 K CB 0.753 32.965 32.500 -0.480 0.000 1.021 100 K HN 0.528 nan 8.250 nan 0.000 0.462 101 N N 1.716 120.324 118.700 -0.153 0.000 2.430 101 N HA 0.147 4.878 4.740 -0.016 0.000 0.298 101 N C -0.704 174.868 175.510 0.103 0.000 1.130 101 N CA -0.680 52.377 53.050 0.012 0.000 0.894 101 N CB 1.362 39.895 38.487 0.076 0.000 1.209 101 N HN 0.591 nan 8.380 nan 0.000 0.503 102 N N -0.232 118.550 118.700 0.137 0.000 2.408 102 N HA 0.054 4.784 4.740 -0.016 0.000 0.260 102 N C -1.028 174.643 175.510 0.267 0.000 1.242 102 N CA -0.230 52.931 53.050 0.186 0.000 0.959 102 N CB 0.393 38.921 38.487 0.070 0.000 1.201 102 N HN 0.479 nan 8.380 nan 0.000 0.511 103 Y N 0.266 120.594 120.300 0.047 0.000 2.326 103 Y HA 0.466 5.006 4.550 -0.015 0.000 0.337 103 Y C -0.928 174.918 175.900 -0.091 0.000 1.023 103 Y CA -1.429 56.589 58.100 -0.136 0.000 1.143 103 Y CB 0.629 38.763 38.460 -0.544 0.000 1.183 103 Y HN 0.607 nan 8.280 nan 0.000 0.485 104 L N 7.939 128.732 121.223 -0.716 0.000 2.278 104 L HA 0.369 4.700 4.340 -0.016 0.000 0.287 104 L C -1.377 174.960 176.870 -0.889 0.000 1.072 104 L CA -0.365 54.125 54.840 -0.584 0.000 0.819 104 L CB 0.490 42.332 42.059 -0.361 0.000 1.176 104 L HN 0.721 nan 8.230 nan 0.000 0.435 105 L N 4.826 125.729 121.223 -0.533 0.000 2.265 105 L HA 0.486 4.817 4.340 -0.016 0.000 0.289 105 L C -0.101 176.566 176.870 -0.339 0.000 1.033 105 L CA 0.417 55.039 54.840 -0.362 0.000 0.814 105 L CB 1.386 43.364 42.059 -0.135 0.000 1.203 105 L HN 0.673 nan 8.230 nan 0.000 0.423 106 S N 3.411 118.953 115.700 -0.262 0.000 2.457 106 S HA 0.271 4.732 4.470 -0.016 0.000 0.289 106 S C 0.881 175.322 174.600 -0.266 0.000 1.163 106 S CA -0.439 57.623 58.200 -0.229 0.000 1.078 106 S CB 0.254 63.421 63.200 -0.056 0.000 0.987 106 S HN 0.715 nan 8.310 nan 0.000 0.482 107 H N 4.222 123.086 119.070 -0.344 0.000 2.568 107 H HA 0.022 4.569 4.556 -0.016 0.000 0.275 107 H C -0.089 175.024 175.328 -0.358 0.000 1.028 107 H CA 0.688 56.522 56.048 -0.356 0.000 1.173 107 H CB -0.062 29.448 29.762 -0.421 0.000 1.335 107 H HN 0.575 nan 8.280 nan 0.000 0.614 108 F N 0.464 120.443 119.950 0.049 0.000 2.713 108 F HA 0.238 4.756 4.527 -0.016 0.000 0.294 108 F C 0.366 176.159 175.800 -0.010 0.000 1.152 108 F CA -0.061 57.951 58.000 0.020 0.000 1.385 108 F CB 0.331 39.333 39.000 0.003 0.000 0.981 108 F HN -0.044 nan 8.300 nan 0.000 0.514 109 Q N 0.140 119.995 119.800 0.092 0.000 2.269 109 Q HA 0.187 4.518 4.340 -0.016 0.000 0.263 109 Q C -1.214 174.779 176.000 -0.012 0.000 0.983 109 Q CA -0.697 55.115 55.803 0.015 0.000 0.777 109 Q CB 2.082 30.797 28.738 -0.039 0.000 1.273 109 Q HN 0.018 nan 8.270 nan 0.000 0.440 110 D N 2.815 123.204 120.400 -0.018 0.000 2.368 110 D HA -0.014 4.616 4.640 -0.016 0.000 0.268 110 D C -0.092 176.168 176.300 -0.067 0.000 1.298 110 D CA 0.042 54.028 54.000 -0.024 0.000 0.938 110 D CB 0.736 41.524 40.800 -0.021 0.000 1.101 110 D HN 0.344 nan 8.370 nan 0.000 0.509 111 L N 4.612 125.807 121.223 -0.048 0.000 2.774 111 L HA -0.088 4.243 4.340 -0.016 0.000 0.284 111 L C 0.454 177.285 176.870 -0.064 0.000 1.149 111 L CA 0.121 54.928 54.840 -0.054 0.000 1.069 111 L CB -0.364 41.687 42.059 -0.012 0.000 1.407 111 L HN 0.020 nan 8.230 nan 0.000 0.460 112 K N 6.918 127.268 120.400 -0.084 0.000 2.448 112 K HA 0.156 4.466 4.320 -0.016 0.000 0.278 112 K C -2.157 174.446 176.600 0.005 0.000 1.009 112 K CA -1.297 54.962 56.287 -0.047 0.000 0.995 112 K CB -0.059 32.405 32.500 -0.060 0.000 0.917 112 K HN 0.462 nan 8.250 nan 0.000 0.481 113 P HA -0.034 nan 4.420 nan 0.000 0.268 113 P C 0.659 177.974 177.300 0.025 0.000 1.205 113 P CA 0.418 63.510 63.100 -0.013 0.000 0.771 113 P CB 0.610 32.295 31.700 -0.025 0.000 0.858 114 G N 2.369 111.184 108.800 0.024 0.000 2.225 114 G HA2 -0.368 3.583 3.960 -0.016 0.000 0.254 114 G HA3 -0.368 3.583 3.960 -0.016 0.000 0.254 114 G C 0.557 175.483 174.900 0.043 0.000 0.988 114 G CA 0.239 45.352 45.100 0.023 0.000 0.625 114 G HN 0.484 nan 8.290 nan 0.000 0.527 115 F N 1.493 121.396 119.950 -0.079 0.000 2.102 115 F HA 0.185 4.702 4.527 -0.016 0.000 0.298 115 F C 2.563 178.283 175.800 -0.134 0.000 1.105 115 F CA 2.066 60.001 58.000 -0.109 0.000 1.239 115 F CB -0.450 38.479 39.000 -0.120 0.000 0.991 115 F HN 0.194 nan 8.300 nan 0.000 0.474 116 L N -0.156 120.943 121.223 -0.206 0.000 2.081 116 L HA -0.267 4.064 4.340 -0.016 0.000 0.212 116 L C 2.175 178.880 176.870 -0.275 0.000 1.080 116 L CA 1.642 56.307 54.840 -0.291 0.000 0.754 116 L CB -0.880 41.121 42.059 -0.098 0.000 0.893 116 L HN 0.138 nan 8.230 nan 0.000 0.433 117 D N -0.028 120.268 120.400 -0.174 0.000 2.219 117 D HA -0.107 4.524 4.640 -0.016 0.000 0.205 117 D C 2.074 178.274 176.300 -0.166 0.000 0.970 117 D CA 1.371 55.295 54.000 -0.126 0.000 0.851 117 D CB 0.065 40.825 40.800 -0.067 0.000 0.943 117 D HN 0.384 nan 8.370 nan 0.000 0.488 118 G N 0.753 109.402 108.800 -0.250 0.000 2.408 118 G HA2 -0.161 3.789 3.960 -0.016 0.000 0.217 118 G HA3 -0.161 3.789 3.960 -0.016 0.000 0.217 118 G C 1.841 176.552 174.900 -0.315 0.000 1.150 118 G CA 0.181 45.130 45.100 -0.252 0.000 0.776 118 G HN 0.228 nan 8.290 nan 0.000 0.542 119 L N -0.034 120.865 121.223 -0.540 0.000 2.044 119 L HA 0.048 4.378 4.340 -0.016 0.000 0.205 119 L C 2.744 179.566 176.870 -0.080 0.000 1.075 119 L CA 1.426 56.017 54.840 -0.416 0.000 0.747 119 L CB -0.368 41.217 42.059 -0.790 0.000 0.903 119 L HN 0.178 nan 8.230 nan 0.000 0.435 120 K N 0.319 120.644 120.400 -0.126 0.000 2.063 120 K HA -0.180 4.130 4.320 -0.016 0.000 0.208 120 K C 1.918 178.504 176.600 -0.024 0.000 1.048 120 K CA 1.494 57.754 56.287 -0.044 0.000 0.928 120 K CB 0.023 32.487 32.500 -0.060 0.000 0.713 120 K HN 0.273 nan 8.250 nan 0.000 0.442 121 N N 0.819 119.494 118.700 -0.041 0.000 2.309 121 N HA -0.117 4.614 4.740 -0.016 0.000 0.182 121 N C 1.076 176.582 175.510 -0.006 0.000 1.018 121 N CA 0.888 53.925 53.050 -0.022 0.000 0.876 121 N CB 0.036 38.506 38.487 -0.028 0.000 0.972 121 N HN 0.264 nan 8.380 nan 0.000 0.434 122 E N -0.432 119.771 120.200 0.005 0.000 2.481 122 E HA 0.087 4.428 4.350 -0.016 0.000 0.195 122 E C 1.197 177.783 176.600 -0.024 0.000 1.047 122 E CA 0.255 56.664 56.400 0.016 0.000 0.867 122 E CB 0.227 29.960 29.700 0.055 0.000 0.858 122 E HN 0.482 nan 8.360 nan 0.000 0.513 123 G N 0.078 108.859 108.800 -0.032 0.000 2.336 123 G HA2 -0.224 3.727 3.960 -0.016 0.000 0.194 123 G HA3 -0.224 3.727 3.960 -0.016 0.000 0.194 123 G C -0.038 174.774 174.900 -0.147 0.000 0.999 123 G CA -0.456 44.587 45.100 -0.095 0.000 0.669 123 G HN 0.179 nan 8.290 nan 0.000 0.482 124 Y N 1.660 121.896 120.300 -0.107 0.000 2.702 124 Y HA 0.302 4.843 4.550 -0.016 0.000 0.336 124 Y C 1.612 177.458 175.900 -0.090 0.000 1.235 124 Y CA 1.155 59.191 58.100 -0.108 0.000 1.492 124 Y CB 0.532 38.920 38.460 -0.120 0.000 1.308 124 Y HN 0.126 nan 8.280 nan 0.000 0.589 125 N N -0.294 118.463 118.700 0.094 0.000 2.360 125 N HA 0.017 4.747 4.740 -0.016 0.000 0.211 125 N C -0.208 175.325 175.510 0.039 0.000 1.147 125 N CA 0.651 53.723 53.050 0.036 0.000 0.866 125 N CB 0.668 39.156 38.487 0.001 0.000 1.206 125 N HN 0.657 nan 8.380 nan 0.000 0.478 126 T N -1.275 113.322 114.554 0.072 0.000 2.893 126 T HA 0.698 5.038 4.350 -0.016 0.000 0.291 126 T C -0.669 174.067 174.700 0.060 0.000 1.028 126 T CA -0.628 61.494 62.100 0.036 0.000 0.995 126 T CB 2.426 71.292 68.868 -0.004 0.000 1.051 126 T HN -0.247 nan 8.240 nan 0.000 0.470 127 V N 2.482 122.406 119.914 0.017 0.000 2.531 127 V HA 0.570 4.681 4.120 -0.016 0.000 0.301 127 V C -0.100 175.970 176.094 -0.041 0.000 1.034 127 V CA -0.972 61.344 62.300 0.026 0.000 0.865 127 V CB 1.785 33.639 31.823 0.051 0.000 0.995 127 V HN 1.053 nan 8.190 nan 0.000 0.424 128 K N 3.545 123.898 120.400 -0.078 0.000 2.183 128 K HA 0.754 5.065 4.320 -0.016 0.000 0.274 128 K C -1.406 175.112 176.600 -0.138 0.000 1.009 128 K CA -0.380 55.846 56.287 -0.102 0.000 0.888 128 K CB 1.649 34.094 32.500 -0.091 0.000 1.078 128 K HN 0.500 nan 8.250 nan 0.000 0.459 129 V N 4.526 124.365 119.914 -0.126 0.000 2.588 129 V HA 0.275 4.386 4.120 -0.016 0.000 0.304 129 V C -0.578 175.420 176.094 -0.161 0.000 1.042 129 V CA -1.033 61.169 62.300 -0.163 0.000 0.877 129 V CB 1.736 33.487 31.823 -0.120 0.000 0.996 129 V HN 0.770 nan 8.190 nan 0.000 0.425 130 K N 4.947 125.246 120.400 -0.169 0.000 2.339 130 K HA 0.487 4.797 4.320 -0.016 0.000 0.286 130 K C -0.538 175.945 176.600 -0.195 0.000 1.050 130 K CA -0.171 56.019 56.287 -0.161 0.000 0.956 130 K CB 0.560 32.987 32.500 -0.123 0.000 0.990 130 K HN 0.465 nan 8.250 nan 0.000 0.475 131 M N 1.156 120.523 119.600 -0.388 0.000 2.598 131 M HA 0.382 4.853 4.480 -0.016 0.000 0.317 131 M C 0.870 176.915 176.300 -0.426 0.000 1.179 131 M CA -0.398 54.540 55.300 -0.603 0.000 0.936 131 M CB 1.302 33.036 32.600 -1.444 0.000 1.713 131 M HN 0.896 nan 8.290 nan 0.000 0.460 132 G N 1.021 109.666 108.800 -0.259 0.000 3.898 132 G HA2 -0.134 3.816 3.960 -0.016 0.000 0.196 132 G HA3 -0.134 3.816 3.960 -0.016 0.000 0.196 132 G C 1.140 176.015 174.900 -0.041 0.000 1.322 132 G CA -0.439 44.633 45.100 -0.047 0.000 0.942 132 G HN 0.484 nan 8.290 nan 0.000 0.400 133 R N 1.101 121.558 120.500 -0.073 0.000 2.126 133 R HA 0.043 4.374 4.340 -0.016 0.000 0.224 133 R C 0.075 176.333 176.300 -0.071 0.000 1.128 133 R CA 1.778 57.843 56.100 -0.057 0.000 0.895 133 R CB -0.765 29.490 30.300 -0.075 0.000 0.817 133 R HN 0.442 nan 8.270 nan 0.000 0.435 134 D N -0.235 120.091 120.400 -0.123 0.000 2.462 134 D HA 0.171 4.802 4.640 -0.016 0.000 0.245 134 D C 0.561 176.788 176.300 -0.122 0.000 1.122 134 D CA -0.233 53.704 54.000 -0.106 0.000 0.864 134 D CB 0.953 41.688 40.800 -0.107 0.000 1.098 134 D HN -0.174 nan 8.370 nan 0.000 0.541 135 L N 2.886 124.058 121.223 -0.085 0.000 2.046 135 L HA -0.140 4.191 4.340 -0.016 0.000 0.208 135 L C 2.145 179.074 176.870 0.099 0.000 1.077 135 L CA 1.563 56.361 54.840 -0.070 0.000 0.747 135 L CB -0.695 41.330 42.059 -0.056 0.000 0.896 135 L HN 0.470 nan 8.230 nan 0.000 0.432 136 Q N -0.213 119.624 119.800 0.061 0.000 2.002 136 Q HA -0.222 4.108 4.340 -0.016 0.000 0.204 136 Q C 2.296 178.311 176.000 0.025 0.000 0.988 136 Q CA 1.762 57.600 55.803 0.060 0.000 0.843 136 Q CB -0.481 28.272 28.738 0.024 0.000 0.908 136 Q HN 0.423 nan 8.270 nan 0.000 0.420 137 K N 0.769 121.147 120.400 -0.037 0.000 2.009 137 K HA -0.227 4.084 4.320 -0.016 0.000 0.210 137 K C 1.881 178.421 176.600 -0.100 0.000 1.049 137 K CA 1.703 57.939 56.287 -0.086 0.000 0.929 137 K CB -0.064 32.334 32.500 -0.170 0.000 0.714 137 K HN 0.219 nan 8.250 nan 0.000 0.440 138 E N -0.002 120.108 120.200 -0.149 0.000 2.085 138 E HA -0.200 4.141 4.350 -0.016 0.000 0.194 138 E C 1.951 178.632 176.600 0.134 0.000 0.994 138 E CA 1.219 57.588 56.400 -0.052 0.000 0.801 138 E CB -0.162 29.488 29.700 -0.082 0.000 0.743 138 E HN 0.473 nan 8.360 nan 0.000 0.453 139 A N 1.574 124.513 122.820 0.198 0.000 1.940 139 A HA -0.243 4.067 4.320 -0.016 0.000 0.219 139 A C 1.732 179.330 177.584 0.024 0.000 1.176 139 A CA 1.775 53.919 52.037 0.178 0.000 0.631 139 A CB -0.378 18.722 19.000 0.167 0.000 0.814 139 A HN 0.135 nan 8.150 nan 0.000 0.446 140 D N -1.041 119.357 120.400 -0.002 0.000 2.178 140 D HA -0.134 4.497 4.640 -0.016 0.000 0.202 140 D C 1.812 178.027 176.300 -0.141 0.000 0.974 140 D CA 1.663 55.600 54.000 -0.105 0.000 0.841 140 D CB -0.232 40.548 40.800 -0.034 0.000 0.953 140 D HN 0.450 nan 8.370 nan 0.000 0.478 141 M N 0.640 120.294 119.600 0.091 0.000 2.132 141 M HA -0.063 4.408 4.480 -0.016 0.000 0.263 141 M C 1.963 178.340 176.300 0.127 0.000 1.065 141 M CA 1.181 56.623 55.300 0.236 0.000 1.122 141 M CB -0.356 32.465 32.600 0.369 0.000 1.365 141 M HN -0.092 nan 8.290 nan 0.000 0.411 142 L N -1.215 120.055 121.223 0.079 0.000 2.083 142 L HA -0.209 4.122 4.340 -0.016 0.000 0.209 142 L C 2.151 179.014 176.870 -0.012 0.000 1.083 142 L CA 1.622 56.490 54.840 0.045 0.000 0.752 142 L CB -1.565 40.528 42.059 0.057 0.000 0.899 142 L HN 0.316 nan 8.230 nan 0.000 0.433 143 T N -1.894 112.603 114.554 -0.096 0.000 2.788 143 T HA -0.164 4.176 4.350 -0.016 0.000 0.268 143 T C 1.822 176.456 174.700 -0.111 0.000 1.044 143 T CA 1.132 63.143 62.100 -0.149 0.000 1.139 143 T CB -0.284 68.434 68.868 -0.250 0.000 0.867 143 T HN 0.354 nan 8.240 nan 0.000 0.454 144 H N 0.709 119.791 119.070 0.020 0.000 2.357 144 H HA 0.099 4.646 4.556 -0.015 0.000 0.301 144 H C 2.399 177.735 175.328 0.013 0.000 1.082 144 H CA 0.941 57.001 56.048 0.020 0.000 1.342 144 H CB -0.539 29.244 29.762 0.034 0.000 1.389 144 H HN 0.348 nan 8.280 nan 0.000 0.511 145 I N 0.682 121.332 120.570 0.134 0.000 2.179 145 I HA -0.249 3.912 4.170 -0.016 0.000 0.242 145 I C 2.793 178.930 176.117 0.034 0.000 1.088 145 I CA 1.075 62.416 61.300 0.067 0.000 1.357 145 I CB -0.371 37.659 38.000 0.049 0.000 1.051 145 I HN 0.152 nan 8.210 nan 0.000 0.409 146 A N 0.749 123.581 122.820 0.019 0.000 1.933 146 A HA -0.170 4.140 4.320 -0.016 0.000 0.218 146 A C 2.522 180.110 177.584 0.006 0.000 1.175 146 A CA 1.813 53.851 52.037 0.002 0.000 0.628 146 A CB -0.786 18.205 19.000 -0.016 0.000 0.814 146 A HN 0.454 nan 8.150 nan 0.000 0.444 147 A N 0.234 123.066 122.820 0.020 0.000 2.019 147 A HA -0.068 4.243 4.320 -0.016 0.000 0.219 147 A C 2.358 179.955 177.584 0.021 0.000 1.164 147 A CA 2.113 54.166 52.037 0.026 0.000 0.644 147 A CB -0.755 18.279 19.000 0.057 0.000 0.805 147 A HN 1.038 nan 8.150 nan 0.000 0.449 148 S N -2.216 113.496 115.700 0.020 0.000 2.558 148 S HA 0.369 4.830 4.470 -0.016 0.000 0.217 148 S C 1.434 176.031 174.600 -0.005 0.000 0.975 148 S CA 1.073 59.274 58.200 0.002 0.000 0.912 148 S CB -0.219 62.975 63.200 -0.010 0.000 0.776 148 S HN 1.899 nan 8.310 nan 0.000 0.526 149 G N 0.994 109.793 108.800 -0.002 0.000 2.159 149 G HA2 -0.254 3.697 3.960 -0.016 0.000 0.256 149 G HA3 -0.254 3.697 3.960 -0.016 0.000 0.256 149 G C 0.008 174.904 174.900 -0.006 0.000 0.977 149 G CA 0.357 45.454 45.100 -0.004 0.000 0.652 149 G HN 0.524 nan 8.290 nan 0.000 0.531 150 M N 0.247 119.843 119.600 -0.008 0.000 2.255 150 M HA 0.446 4.917 4.480 -0.016 0.000 0.336 150 M C 1.172 177.467 176.300 -0.009 0.000 1.135 150 M CA -0.250 55.045 55.300 -0.008 0.000 1.145 150 M CB 0.763 33.355 32.600 -0.014 0.000 1.473 150 M HN 0.132 nan 8.290 nan 0.000 0.462 151 R N 2.062 122.555 120.500 -0.012 0.000 2.577 151 R HA 0.648 4.979 4.340 -0.016 0.000 0.269 151 R C -0.472 175.805 176.300 -0.038 0.000 1.084 151 R CA -0.267 55.818 56.100 -0.025 0.000 1.163 151 R CB 0.965 31.246 30.300 -0.032 0.000 1.100 151 R HN 0.723 nan 8.270 nan 0.000 0.547 152 M N -0.215 119.349 119.600 -0.060 0.000 2.575 152 M HA 0.546 5.016 4.480 -0.016 0.000 0.284 152 M C -1.280 174.934 176.300 -0.143 0.000 1.253 152 M CA -0.939 54.317 55.300 -0.073 0.000 0.861 152 M CB 2.784 35.367 32.600 -0.028 0.000 1.733 152 M HN 0.338 nan 8.290 nan 0.000 0.462 153 R N 1.557 121.961 120.500 -0.160 0.000 2.476 153 R HA 0.698 5.029 4.340 -0.016 0.000 0.305 153 R C -1.772 174.486 176.300 -0.070 0.000 0.965 153 R CA -0.758 55.205 56.100 -0.229 0.000 0.867 153 R CB 2.093 32.177 30.300 -0.360 0.000 1.176 153 R HN 0.533 nan 8.270 nan 0.000 0.447 154 L N 2.348 123.586 121.223 0.025 0.000 2.295 154 L HA 0.331 4.662 4.340 -0.016 0.000 0.285 154 L C -0.253 176.652 176.870 0.059 0.000 1.035 154 L CA -0.102 54.757 54.840 0.032 0.000 0.806 154 L CB 1.199 43.358 42.059 0.166 0.000 1.214 154 L HN 0.459 nan 8.230 nan 0.000 0.426 155 D N 2.079 122.432 120.400 -0.078 0.000 2.471 155 D HA 0.236 4.867 4.640 -0.016 0.000 0.245 155 D C 0.155 176.380 176.300 -0.126 0.000 1.116 155 D CA -0.268 53.723 54.000 -0.016 0.000 0.853 155 D CB 0.797 41.589 40.800 -0.014 0.000 1.123 155 D HN 0.301 nan 8.370 nan 0.000 0.540 156 F N 2.092 122.033 119.950 -0.014 0.000 2.776 156 F HA 0.107 4.627 4.527 -0.013 0.000 0.300 156 F C 1.122 176.922 175.800 -0.000 0.000 1.116 156 F CA -0.191 57.798 58.000 -0.019 0.000 1.375 156 F CB -0.212 38.763 39.000 -0.043 0.000 1.109 156 F HN 0.346 nan 8.300 nan 0.000 0.585 157 N N 0.285 119.075 118.700 0.150 0.000 2.708 157 N HA -0.250 4.480 4.740 -0.016 0.000 0.249 157 N C 0.566 176.165 175.510 0.149 0.000 1.097 157 N CA 0.526 53.646 53.050 0.117 0.000 0.710 157 N CB -1.254 37.278 38.487 0.075 0.000 1.032 157 N HN 0.362 nan 8.380 nan 0.000 0.551 158 A N -2.048 120.875 122.820 0.171 0.000 2.860 158 A HA -0.274 4.037 4.320 -0.016 0.000 0.267 158 A C 1.181 178.884 177.584 0.197 0.000 1.421 158 A CA 1.417 53.566 52.037 0.187 0.000 0.831 158 A CB -1.950 17.176 19.000 0.210 0.000 1.041 158 A HN 0.438 nan 8.150 nan 0.000 0.623 159 L N -1.198 120.146 121.223 0.202 0.000 2.354 159 L HA 0.221 4.552 4.340 -0.016 0.000 0.212 159 L C 2.036 179.015 176.870 0.182 0.000 1.091 159 L CA 0.531 55.479 54.840 0.179 0.000 0.828 159 L CB -0.397 41.757 42.059 0.158 0.000 0.973 159 L HN 0.636 nan 8.230 nan 0.000 0.461 160 G N 0.081 109.003 108.800 0.204 0.000 2.525 160 G HA2 0.293 4.243 3.960 -0.016 0.000 0.276 160 G HA3 0.293 4.243 3.960 -0.016 0.000 0.276 160 G C -0.222 174.772 174.900 0.156 0.000 1.388 160 G CA 0.240 45.425 45.100 0.143 0.000 1.050 160 G HN 0.281 nan 8.290 nan 0.000 0.520 161 S N -2.398 113.347 115.700 0.075 0.000 2.588 161 S HA 0.295 4.756 4.470 -0.016 0.000 0.275 161 S C 0.259 174.700 174.600 -0.264 0.000 1.130 161 S CA -0.164 57.980 58.200 -0.092 0.000 0.855 161 S CB 1.401 64.554 63.200 -0.079 0.000 1.116 161 S HN 1.020 nan 8.310 nan 0.000 0.472 162 W N 2.359 123.134 121.300 -0.875 0.000 2.304 162 W HA -0.203 4.443 4.660 -0.023 0.000 0.315 162 W C 1.670 178.091 176.519 -0.164 0.000 1.233 162 W CA 2.341 59.241 57.345 -0.742 0.000 1.261 162 W CB -0.996 28.066 29.460 -0.664 0.000 1.150 162 W HN 0.819 nan 8.180 nan 0.000 0.494 163 Q N 0.052 119.366 119.800 -0.809 0.000 1.993 163 Q HA -0.173 4.158 4.340 -0.016 0.000 0.202 163 Q C 2.577 178.383 176.000 -0.323 0.000 0.984 163 Q CA 3.603 58.912 55.803 -0.824 0.000 0.837 163 Q CB -1.391 26.911 28.738 -0.727 0.000 0.902 163 Q HN 0.505 nan 8.270 nan 0.000 0.423 164 T N -1.282 113.167 114.554 -0.174 0.000 2.759 164 T HA -0.194 4.146 4.350 -0.016 0.000 0.269 164 T C 1.637 176.374 174.700 0.062 0.000 1.042 164 T CA 1.198 63.274 62.100 -0.041 0.000 1.140 164 T CB -0.565 68.297 68.868 -0.009 0.000 0.864 164 T HN 0.243 nan 8.240 nan 0.000 0.455 165 F N 2.358 122.267 119.950 -0.069 0.000 2.134 165 F HA 0.046 4.563 4.527 -0.016 0.000 0.299 165 F C 2.463 178.318 175.800 0.092 0.000 1.097 165 F CA 1.598 59.592 58.000 -0.011 0.000 1.264 165 F CB -0.443 38.576 39.000 0.031 0.000 1.001 165 F HN 0.272 nan 8.300 nan 0.000 0.479 166 E N 0.407 120.619 120.200 0.019 0.000 2.031 166 E HA -0.297 4.044 4.350 -0.016 0.000 0.193 166 E C 2.395 178.930 176.600 -0.108 0.000 0.994 166 E CA 1.541 57.903 56.400 -0.063 0.000 0.800 166 E CB -0.333 29.384 29.700 0.028 0.000 0.752 166 E HN 0.435 nan 8.360 nan 0.000 0.447 167 K N -0.281 120.077 120.400 -0.071 0.000 2.063 167 K HA -0.209 4.101 4.320 -0.016 0.000 0.208 167 K C 2.103 178.685 176.600 -0.029 0.000 1.048 167 K CA 1.519 57.775 56.287 -0.051 0.000 0.928 167 K CB -0.364 32.114 32.500 -0.037 0.000 0.713 167 K HN 0.149 nan 8.250 nan 0.000 0.442 168 F N 1.483 121.353 119.950 -0.134 0.000 2.069 168 F HA -0.246 4.271 4.527 -0.016 0.000 0.298 168 F C 2.094 177.801 175.800 -0.155 0.000 1.113 168 F CA 1.565 59.501 58.000 -0.107 0.000 1.214 168 F CB -0.189 38.785 39.000 -0.045 0.000 0.978 168 F HN 0.014 nan 8.300 nan 0.000 0.474 169 M N -0.072 119.323 119.600 -0.342 0.000 2.067 169 M HA -0.154 4.317 4.480 -0.016 0.000 0.260 169 M C 2.292 178.406 176.300 -0.309 0.000 1.069 169 M CA 1.328 56.376 55.300 -0.421 0.000 1.117 169 M CB -1.528 30.791 32.600 -0.468 0.000 1.334 169 M HN 0.070 nan 8.290 nan 0.000 0.407 170 V N 1.110 120.892 119.914 -0.220 0.000 2.469 170 V HA -0.241 3.869 4.120 -0.016 0.000 0.251 170 V C 1.770 177.771 176.094 -0.156 0.000 1.064 170 V CA 1.426 63.636 62.300 -0.150 0.000 1.066 170 V CB -0.860 30.904 31.823 -0.100 0.000 0.667 170 V HN 0.497 nan 8.190 nan 0.000 0.461 171 N N -0.164 118.418 118.700 -0.197 0.000 2.322 171 N HA 0.195 4.926 4.740 -0.016 0.000 0.194 171 N C 0.360 175.733 175.510 -0.228 0.000 1.126 171 N CA 0.038 52.981 53.050 -0.178 0.000 0.845 171 N CB 0.393 38.796 38.487 -0.139 0.000 0.976 171 N HN 0.399 nan 8.380 nan 0.000 0.475 172 L N 1.891 122.931 121.223 -0.304 0.000 2.417 172 L HA 0.234 4.564 4.340 -0.016 0.000 0.268 172 L C -1.892 174.869 176.870 -0.181 0.000 1.158 172 L CA -1.465 53.194 54.840 -0.302 0.000 0.819 172 L CB 0.119 41.961 42.059 -0.362 0.000 1.112 172 L HN -0.227 nan 8.230 nan 0.000 0.458 173 P HA -0.022 nan 4.420 nan 0.000 0.266 173 P C 0.742 177.990 177.300 -0.087 0.000 1.193 173 P CA -0.004 63.035 63.100 -0.103 0.000 0.770 173 P CB 0.482 32.126 31.700 -0.094 0.000 0.836 174 L N 1.431 122.614 121.223 -0.067 0.000 2.261 174 L HA -0.184 4.146 4.340 -0.016 0.000 0.216 174 L C 2.136 178.979 176.870 -0.044 0.000 1.114 174 L CA 2.007 56.815 54.840 -0.053 0.000 0.777 174 L CB -1.275 40.759 42.059 -0.041 0.000 0.910 174 L HN 0.524 nan 8.230 nan 0.000 0.440 175 T N -4.146 110.382 114.554 -0.044 0.000 2.985 175 T HA -0.023 4.318 4.350 -0.016 0.000 0.266 175 T C 1.756 176.435 174.700 -0.035 0.000 1.076 175 T CA 0.648 62.728 62.100 -0.034 0.000 1.135 175 T CB -0.293 68.557 68.868 -0.030 0.000 0.890 175 T HN 0.089 nan 8.240 nan 0.000 0.480 176 V N 1.631 121.515 119.914 -0.050 0.000 2.302 176 V HA -0.058 4.053 4.120 -0.016 0.000 0.243 176 V C 2.984 179.054 176.094 -0.041 0.000 1.036 176 V CA 1.086 63.357 62.300 -0.049 0.000 1.020 176 V CB -0.521 31.257 31.823 -0.075 0.000 0.657 176 V HN 0.302 nan 8.190 nan 0.000 0.453 177 R N 0.388 120.855 120.500 -0.054 0.000 2.159 177 R HA -0.215 4.115 4.340 -0.016 0.000 0.249 177 R C 0.367 176.657 176.300 -0.016 0.000 1.136 177 R CA 2.407 58.482 56.100 -0.042 0.000 0.951 177 R CB -2.701 27.569 30.300 -0.050 0.000 0.876 177 R HN 0.451 nan 8.270 nan 0.000 0.440 178 P HA -0.031 nan 4.420 nan 0.000 0.220 178 P C 1.149 178.449 177.300 0.001 0.000 1.148 178 P CA 0.959 64.057 63.100 -0.002 0.000 0.803 178 P CB 0.010 31.707 31.700 -0.005 0.000 0.782 179 L N -1.592 119.628 121.223 -0.005 0.000 2.592 179 L HA 0.149 4.480 4.340 -0.016 0.000 0.227 179 L C 0.822 177.686 176.870 -0.011 0.000 1.127 179 L CA -0.180 54.656 54.840 -0.007 0.000 0.884 179 L CB -0.184 41.869 42.059 -0.010 0.000 1.065 179 L HN -0.097 nan 8.230 nan 0.000 0.457 180 I N 0.682 121.252 120.570 -0.000 0.000 2.363 180 I HA -0.056 4.104 4.170 -0.016 0.000 0.292 180 I C 1.448 177.566 176.117 0.001 0.000 1.075 180 I CA 0.224 61.527 61.300 0.005 0.000 1.333 180 I CB 1.148 39.175 38.000 0.046 0.000 1.415 180 I HN 0.188 nan 8.210 nan 0.000 0.502 181 E N 6.997 127.155 120.200 -0.071 0.000 2.072 181 E HA -0.149 4.191 4.350 -0.016 0.000 0.191 181 E C -0.696 175.942 176.600 0.064 0.000 0.985 181 E CA 1.207 57.568 56.400 -0.065 0.000 0.801 181 E CB 0.387 29.961 29.700 -0.210 0.000 0.750 181 E HN 0.625 nan 8.360 nan 0.000 0.452 182 Y N -4.107 116.236 120.300 0.071 0.000 2.732 182 Y HA 0.451 4.992 4.550 -0.016 0.000 0.342 182 Y C -1.572 174.384 175.900 0.094 0.000 1.203 182 Y CA -1.609 56.537 58.100 0.077 0.000 1.092 182 Y CB 0.793 39.292 38.460 0.065 0.000 1.345 182 Y HN -0.307 nan 8.280 nan 0.000 0.458 183 V N 2.297 122.446 119.914 0.392 0.000 2.378 183 V HA 0.363 4.473 4.120 -0.016 0.000 0.288 183 V C -0.322 175.867 176.094 0.158 0.000 1.016 183 V CA -0.775 61.711 62.300 0.310 0.000 0.840 183 V CB 1.270 33.293 31.823 0.333 0.000 0.994 183 V HN 0.766 nan 8.190 nan 0.000 0.431 184 E N 3.326 123.646 120.200 0.201 0.000 2.313 184 E HA 0.161 4.502 4.350 -0.016 0.000 0.276 184 E C -0.493 176.093 176.600 -0.023 0.000 1.031 184 E CA -0.396 56.047 56.400 0.071 0.000 0.857 184 E CB 0.543 30.325 29.700 0.137 0.000 1.040 184 E HN 0.690 nan 8.360 nan 0.000 0.408 185 D N 3.907 124.237 120.400 -0.117 0.000 2.971 185 D HA -0.163 4.468 4.640 -0.016 0.000 0.212 185 D C -1.635 174.487 176.300 -0.296 0.000 1.243 185 D CA 0.127 54.066 54.000 -0.101 0.000 0.781 185 D CB -0.463 40.424 40.800 0.146 0.000 0.894 185 D HN 0.419 nan 8.370 nan 0.000 0.392 186 P HA -0.152 nan 4.420 nan 0.000 0.218 186 P C 0.376 177.233 177.300 -0.738 0.000 1.148 186 P CA 1.364 63.760 63.100 -1.174 0.000 0.822 186 P CB 0.080 30.454 31.700 -2.210 0.000 0.784 187 F N -5.819 113.994 119.950 -0.228 0.000 2.900 187 F HA 0.609 5.130 4.527 -0.011 0.000 0.321 187 F C -3.254 172.727 175.800 0.303 0.000 1.160 187 F CA -3.361 54.652 58.000 0.022 0.000 0.890 187 F CB -0.697 38.285 39.000 -0.029 0.000 1.334 187 F HN -0.448 nan 8.300 nan 0.000 0.459 188 P HA -0.010 nan 4.420 nan 0.000 0.264 188 P C -0.508 177.113 177.300 0.534 0.000 1.179 188 P CA 0.419 63.776 63.100 0.428 0.000 0.763 188 P CB 0.171 32.038 31.700 0.279 0.000 0.806 189 F N 3.320 123.315 119.950 0.075 0.000 2.608 189 F HA 0.138 4.659 4.527 -0.010 0.000 0.380 189 F C 0.460 176.149 175.800 -0.184 0.000 1.083 189 F CA 0.714 58.453 58.000 -0.434 0.000 1.266 189 F CB -0.027 38.564 39.000 -0.681 0.000 1.076 189 F HN 0.269 nan 8.300 nan 0.000 0.574 190 D N 5.015 124.778 120.400 -1.062 0.000 2.861 190 D HA 0.102 4.732 4.640 -0.016 0.000 0.216 190 D C 0.162 175.974 176.300 -0.814 0.000 1.323 190 D CA -0.540 53.084 54.000 -0.626 0.000 0.917 190 D CB 0.419 41.157 40.800 -0.103 0.000 1.582 190 D HN 0.337 nan 8.370 nan 0.000 0.576 191 F N 3.083 122.523 119.950 -0.849 0.000 2.063 191 F HA -0.183 4.332 4.527 -0.019 0.000 0.298 191 F C 1.931 177.594 175.800 -0.228 0.000 1.109 191 F CA 2.206 59.888 58.000 -0.530 0.000 1.212 191 F CB -0.127 38.704 39.000 -0.282 0.000 0.973 191 F HN 0.698 nan 8.300 nan 0.000 0.480 192 H N -0.426 118.643 119.070 -0.002 0.000 2.326 192 H HA -0.023 4.530 4.556 -0.006 0.000 0.301 192 H C 2.180 177.438 175.328 -0.117 0.000 1.081 192 H CA 1.673 57.693 56.048 -0.047 0.000 1.334 192 H CB -0.540 29.175 29.762 -0.079 0.000 1.385 192 H HN 0.255 nan 8.280 nan 0.000 0.504 193 A N -0.054 122.743 122.820 -0.037 0.000 1.908 193 A HA -0.194 4.117 4.320 -0.016 0.000 0.218 193 A C 2.084 179.801 177.584 0.221 0.000 1.181 193 A CA 1.601 53.632 52.037 -0.011 0.000 0.627 193 A CB -1.192 17.865 19.000 0.094 0.000 0.818 193 A HN 0.619 nan 8.150 nan 0.000 0.445 194 W N -0.214 121.028 121.300 -0.096 0.000 2.381 194 W HA 0.080 4.728 4.660 -0.019 0.000 0.301 194 W C 2.580 178.964 176.519 -0.224 0.000 1.205 194 W CA 0.981 58.230 57.345 -0.160 0.000 1.285 194 W CB -1.025 28.305 29.460 -0.218 0.000 1.133 194 W HN 0.347 nan 8.180 nan 0.000 0.521 195 G N -0.023 108.687 108.800 -0.151 0.000 2.440 195 G HA2 -0.244 3.707 3.960 -0.016 0.000 0.218 195 G HA3 -0.244 3.707 3.960 -0.016 0.000 0.218 195 G C 1.422 176.205 174.900 -0.194 0.000 1.154 195 G CA 1.167 46.108 45.100 -0.264 0.000 0.767 195 G HN 0.149 nan 8.290 nan 0.000 0.552 196 E N 0.757 120.817 120.200 -0.233 0.000 2.152 196 E HA 0.050 4.390 4.350 -0.016 0.000 0.192 196 E C 2.854 179.455 176.600 0.001 0.000 0.983 196 E CA 0.805 57.106 56.400 -0.165 0.000 0.818 196 E CB -0.445 29.091 29.700 -0.273 0.000 0.758 196 E HN 0.370 nan 8.360 nan 0.000 0.467 197 A N 1.453 124.311 122.820 0.063 0.000 2.019 197 A HA -0.173 4.137 4.320 -0.016 0.000 0.219 197 A C 2.083 179.741 177.584 0.124 0.000 1.164 197 A CA 1.010 53.158 52.037 0.185 0.000 0.644 197 A CB -0.432 18.581 19.000 0.022 0.000 0.805 197 A HN 0.110 nan 8.150 nan 0.000 0.449 198 R N -0.131 120.383 120.500 0.024 0.000 2.200 198 R HA -0.121 4.210 4.340 -0.016 0.000 0.234 198 R C 1.748 178.075 176.300 0.045 0.000 1.127 198 R CA 1.460 57.574 56.100 0.024 0.000 0.989 198 R CB -0.242 30.048 30.300 -0.017 0.000 0.869 198 R HN 0.524 nan 8.270 nan 0.000 0.459 199 K N 0.359 120.784 120.400 0.043 0.000 2.283 199 K HA -0.065 4.245 4.320 -0.016 0.000 0.202 199 K C 1.711 178.341 176.600 0.050 0.000 1.048 199 K CA 0.865 57.175 56.287 0.038 0.000 0.948 199 K CB 0.112 32.630 32.500 0.031 0.000 0.742 199 K HN 0.213 nan 8.250 nan 0.000 0.458 200 L N -0.639 120.633 121.223 0.081 0.000 2.408 200 L HA 0.221 4.551 4.340 -0.016 0.000 0.215 200 L C 0.562 177.471 176.870 0.065 0.000 1.081 200 L CA -0.275 54.597 54.840 0.053 0.000 0.840 200 L CB 0.356 42.432 42.059 0.029 0.000 1.002 200 L HN 0.010 nan 8.230 nan 0.000 0.468 201 A N -0.818 122.073 122.820 0.119 0.000 2.583 201 A HA 0.427 4.738 4.320 -0.016 0.000 0.292 201 A C -1.230 176.433 177.584 0.132 0.000 1.045 201 A CA -0.844 51.271 52.037 0.130 0.000 0.672 201 A CB 0.922 20.030 19.000 0.180 0.000 1.283 201 A HN -0.179 nan 8.150 nan 0.000 0.419 202 K N 0.964 121.446 120.400 0.138 0.000 2.448 202 K HA 0.294 4.605 4.320 -0.016 0.000 0.278 202 K C -0.349 176.333 176.600 0.135 0.000 1.009 202 K CA 0.157 56.527 56.287 0.139 0.000 0.995 202 K CB 0.209 32.820 32.500 0.185 0.000 0.917 202 K HN 0.494 nan 8.250 nan 0.000 0.481 203 I N 1.540 122.150 120.570 0.067 0.000 2.441 203 I HA 0.317 4.477 4.170 -0.016 0.000 0.295 203 I C 0.172 176.277 176.117 -0.019 0.000 0.994 203 I CA -0.982 60.294 61.300 -0.041 0.000 1.144 203 I CB 1.350 39.241 38.000 -0.181 0.000 1.314 203 I HN 0.520 nan 8.210 nan 0.000 0.445 204 A N 6.956 129.703 122.820 -0.122 0.000 2.330 204 A HA 0.674 4.985 4.320 -0.016 0.000 0.327 204 A C -0.837 176.718 177.584 -0.050 0.000 1.155 204 A CA -0.595 51.324 52.037 -0.196 0.000 0.803 204 A CB 1.437 20.101 19.000 -0.561 0.000 1.208 204 A HN 0.736 nan 8.150 nan 0.000 0.477 205 L N 2.452 123.644 121.223 -0.052 0.000 2.262 205 L HA 0.325 4.656 4.340 -0.016 0.000 0.288 205 L C -0.280 176.590 176.870 0.001 0.000 1.035 205 L CA -0.056 54.773 54.840 -0.017 0.000 0.820 205 L CB 1.083 42.847 42.059 -0.491 0.000 1.204 205 L HN 1.081 nan 8.230 nan 0.000 0.424 206 D N 2.085 122.526 120.400 0.070 0.000 3.040 206 D HA -0.034 4.597 4.640 -0.016 0.000 0.221 206 D C 1.273 177.623 176.300 0.084 0.000 1.515 206 D CA 0.620 54.653 54.000 0.055 0.000 1.379 206 D CB 0.284 41.114 40.800 0.051 0.000 0.992 206 D HN 0.581 nan 8.370 nan 0.000 0.234 207 N N 0.098 118.856 118.700 0.098 0.000 2.521 207 N HA -0.069 4.662 4.740 -0.016 0.000 0.188 207 N C 0.788 176.352 175.510 0.091 0.000 1.146 207 N CA 0.797 53.908 53.050 0.102 0.000 0.893 207 N CB -0.030 38.521 38.487 0.106 0.000 0.975 207 N HN 0.158 nan 8.380 nan 0.000 0.451 208 Q N -0.981 118.857 119.800 0.064 0.000 2.282 208 Q HA 0.071 4.402 4.340 -0.016 0.000 0.206 208 Q C 0.534 176.396 176.000 -0.230 0.000 0.878 208 Q CA -0.246 55.518 55.803 -0.064 0.000 0.944 208 Q CB -0.312 28.379 28.738 -0.078 0.000 1.100 208 Q HN 0.513 nan 8.270 nan 0.000 0.509 209 Y N 2.702 122.879 120.300 -0.205 0.000 2.102 209 Y HA -0.278 4.264 4.550 -0.014 0.000 0.280 209 Y C 1.261 177.086 175.900 -0.125 0.000 1.178 209 Y CA 2.068 60.068 58.100 -0.166 0.000 1.146 209 Y CB 0.225 38.659 38.460 -0.044 0.000 0.968 209 Y HN 0.105 nan 8.280 nan 0.000 0.504 210 D N -0.319 120.106 120.400 0.042 0.000 2.378 210 D HA -0.105 4.526 4.640 -0.016 0.000 0.222 210 D C 1.616 177.816 176.300 -0.167 0.000 0.980 210 D CA 0.712 54.708 54.000 -0.006 0.000 0.907 210 D CB -0.039 40.806 40.800 0.075 0.000 0.899 210 D HN 0.363 nan 8.370 nan 0.000 0.527 211 K N 0.286 120.500 120.400 -0.310 0.000 2.400 211 K HA 0.095 4.405 4.320 -0.016 0.000 0.194 211 K C 0.405 176.662 176.600 -0.571 0.000 1.033 211 K CA 0.021 56.109 56.287 -0.330 0.000 1.021 211 K CB 0.638 32.994 32.500 -0.241 0.000 0.808 211 K HN 0.033 nan 8.250 nan 0.000 0.505 212 V N 5.116 124.460 119.914 -0.949 0.000 2.455 212 V HA 0.088 4.199 4.120 -0.016 0.000 0.273 212 V C -2.087 173.447 176.094 -0.933 0.000 1.045 212 V CA -1.339 60.232 62.300 -1.215 0.000 0.976 212 V CB 1.003 31.715 31.823 -1.852 0.000 0.993 212 V HN 0.063 nan 8.190 nan 0.000 0.475 213 P HA 0.121 nan 4.420 nan 0.000 0.232 213 P C 0.388 177.564 177.300 -0.207 0.000 1.814 213 P CA -0.347 62.590 63.100 -0.271 0.000 1.085 213 P CB 0.050 31.673 31.700 -0.129 0.000 1.901 214 W N 2.729 124.009 121.300 -0.034 0.000 2.313 214 W HA -0.131 4.524 4.660 -0.009 0.000 0.293 214 W C 2.298 178.878 176.519 0.103 0.000 1.216 214 W CA 1.341 58.714 57.345 0.047 0.000 1.223 214 W CB -1.081 28.388 29.460 0.014 0.000 1.138 214 W HN 0.304 nan 8.180 nan 0.000 0.535 215 G N -0.660 108.289 108.800 0.249 0.000 2.985 215 G HA2 -0.049 3.901 3.960 -0.016 0.000 0.209 215 G HA3 -0.049 3.901 3.960 -0.016 0.000 0.209 215 G C 1.280 176.252 174.900 0.120 0.000 1.165 215 G CA 0.437 45.642 45.100 0.176 0.000 0.776 215 G HN 0.275 nan 8.290 nan 0.000 0.541 216 K N 0.127 120.581 120.400 0.091 0.000 2.474 216 K HA 0.229 4.540 4.320 -0.016 0.000 0.204 216 K C 1.100 177.706 176.600 0.010 0.000 1.220 216 K CA -0.396 55.910 56.287 0.031 0.000 0.966 216 K CB 0.190 32.678 32.500 -0.021 0.000 1.049 216 K HN 0.346 nan 8.250 nan 0.000 0.554 217 I N -0.389 120.200 120.570 0.032 0.000 2.752 217 I HA 0.082 4.243 4.170 -0.016 0.000 0.287 217 I C 0.762 176.922 176.117 0.072 0.000 1.188 217 I CA 0.090 61.380 61.300 -0.017 0.000 1.427 217 I CB 1.478 39.475 38.000 -0.004 0.000 1.365 217 I HN -0.034 nan 8.210 nan 0.000 0.585 218 A N 4.475 127.278 122.820 -0.027 0.000 2.132 218 A HA 0.258 4.568 4.320 -0.016 0.000 0.213 218 A C 0.970 178.627 177.584 0.121 0.000 1.154 218 A CA 0.836 52.928 52.037 0.092 0.000 0.753 218 A CB -0.383 18.616 19.000 -0.002 0.000 0.826 218 A HN 1.031 nan 8.150 nan 0.000 0.469 219 S N -2.696 112.890 115.700 -0.189 0.000 2.615 219 S HA 0.627 5.088 4.470 -0.016 0.000 0.268 219 S C -0.800 173.203 174.600 -0.994 0.000 1.146 219 S CA -0.140 57.666 58.200 -0.657 0.000 0.818 219 S CB 0.761 63.870 63.200 -0.152 0.000 1.111 219 S HN 1.320 nan 8.310 nan 0.000 0.465 220 A N 2.254 124.317 122.820 -1.262 0.000 2.260 220 A HA 0.703 5.014 4.320 -0.016 0.000 0.312 220 A C -2.041 174.841 177.584 -1.170 0.000 1.321 220 A CA -1.790 49.415 52.037 -1.387 0.000 0.928 220 A CB 0.026 18.249 19.000 -1.295 0.000 1.158 220 A HN 0.655 nan 8.150 nan 0.000 0.542 221 P HA 0.243 nan 4.420 nan 0.000 0.235 221 P C -1.055 176.079 177.300 -0.277 0.000 1.725 221 P CA 0.318 62.949 63.100 -0.783 0.000 0.894 221 P CB -1.002 30.108 31.700 -0.984 0.000 1.704 222 F N -2.721 117.211 119.950 -0.029 0.000 2.773 222 F HA 0.464 4.980 4.527 -0.018 0.000 0.314 222 F C 0.195 176.012 175.800 0.028 0.000 1.160 222 F CA -1.082 56.960 58.000 0.071 0.000 0.920 222 F CB 0.158 39.290 39.000 0.220 0.000 1.323 222 F HN -0.379 nan 8.300 nan 0.000 0.457 223 D N 0.057 120.631 120.400 0.289 0.000 2.454 223 D HA 0.246 4.876 4.640 -0.016 0.000 0.219 223 D C -0.312 176.094 176.300 0.176 0.000 1.081 223 D CA 0.856 54.965 54.000 0.182 0.000 0.867 223 D CB 1.987 42.858 40.800 0.118 0.000 1.054 223 D HN 0.171 nan 8.370 nan 0.000 0.500 224 V N 1.761 121.755 119.914 0.134 0.000 2.789 224 V HA 0.409 4.520 4.120 -0.016 0.000 0.311 224 V C -0.477 175.603 176.094 -0.024 0.000 1.073 224 V CA -0.743 61.551 62.300 -0.011 0.000 0.921 224 V CB 3.023 34.657 31.823 -0.315 0.000 1.009 224 V HN -0.078 nan 8.190 nan 0.000 0.426 225 I N 3.556 124.123 120.570 -0.005 0.000 2.362 225 I HA 0.408 4.569 4.170 -0.016 0.000 0.289 225 I C -0.469 175.611 176.117 -0.062 0.000 0.994 225 I CA -0.827 60.468 61.300 -0.010 0.000 1.158 225 I CB 1.992 40.043 38.000 0.084 0.000 1.315 225 I HN 0.289 nan 8.210 nan 0.000 0.451 226 V N 7.679 127.543 119.914 -0.083 0.000 2.432 226 V HA 0.308 4.419 4.120 -0.016 0.000 0.271 226 V C 0.286 176.319 176.094 -0.102 0.000 1.046 226 V CA -0.168 62.087 62.300 -0.074 0.000 0.945 226 V CB 1.098 32.892 31.823 -0.048 0.000 0.992 226 V HN 0.461 nan 8.190 nan 0.000 0.471 227 I N 5.689 126.207 120.570 -0.087 0.000 2.339 227 I HA 0.414 4.574 4.170 -0.016 0.000 0.290 227 I C 0.074 176.142 176.117 -0.082 0.000 0.994 227 I CA -0.533 60.686 61.300 -0.135 0.000 1.191 227 I CB 1.395 39.329 38.000 -0.111 0.000 1.343 227 I HN 0.512 nan 8.210 nan 0.000 0.458 228 K N 7.662 127.988 120.400 -0.125 0.000 2.404 228 K HA 0.308 4.619 4.320 -0.016 0.000 0.257 228 K C -2.038 174.500 176.600 -0.103 0.000 1.026 228 K CA -1.509 54.736 56.287 -0.071 0.000 0.951 228 K CB 1.528 33.976 32.500 -0.086 0.000 1.203 228 K HN 0.214 nan 8.250 nan 0.000 0.446 229 P HA -0.257 nan 4.420 nan 0.000 0.219 229 P C 0.840 178.138 177.300 -0.004 0.000 1.144 229 P CA 1.083 64.192 63.100 0.016 0.000 0.806 229 P CB 0.271 32.060 31.700 0.147 0.000 0.771 230 A N -1.100 121.701 122.820 -0.031 0.000 2.066 230 A HA -0.105 4.206 4.320 -0.016 0.000 0.218 230 A C 1.980 179.456 177.584 -0.179 0.000 1.157 230 A CA 1.393 53.396 52.037 -0.056 0.000 0.670 230 A CB -0.333 18.655 19.000 -0.020 0.000 0.804 230 A HN 0.094 nan 8.150 nan 0.000 0.453 231 K N -1.495 118.739 120.400 -0.277 0.000 2.511 231 K HA 0.115 4.425 4.320 -0.016 0.000 0.206 231 K C -0.278 176.177 176.600 -0.242 0.000 1.333 231 K CA 0.442 56.562 56.287 -0.280 0.000 0.957 231 K CB 0.539 32.792 32.500 -0.411 0.000 1.172 231 K HN 0.321 nan 8.250 nan 0.000 0.547 232 T N 2.415 116.801 114.554 -0.281 0.000 2.845 232 T HA 0.086 4.426 4.350 -0.016 0.000 0.288 232 T C -0.304 174.186 174.700 -0.349 0.000 0.980 232 T CA -0.459 61.430 62.100 -0.351 0.000 1.071 232 T CB 1.726 70.330 68.868 -0.440 0.000 0.941 232 T HN -0.023 nan 8.240 nan 0.000 0.487 233 D N 2.975 123.169 120.400 -0.342 0.000 2.342 233 D HA 0.031 4.661 4.640 -0.016 0.000 0.260 233 D C 1.196 177.251 176.300 -0.408 0.000 1.278 233 D CA -0.120 53.649 54.000 -0.385 0.000 0.910 233 D CB 0.767 41.405 40.800 -0.269 0.000 1.079 233 D HN 0.198 nan 8.370 nan 0.000 0.496 234 V N 4.410 124.007 119.914 -0.529 0.000 2.287 234 V HA -0.249 3.862 4.120 -0.016 0.000 0.248 234 V C 1.931 177.870 176.094 -0.257 0.000 1.053 234 V CA 1.645 63.722 62.300 -0.373 0.000 1.027 234 V CB -0.305 31.299 31.823 -0.365 0.000 0.646 234 V HN 0.566 nan 8.190 nan 0.000 0.447 235 D N 0.062 120.299 120.400 -0.272 0.000 2.104 235 D HA -0.177 4.454 4.640 -0.016 0.000 0.194 235 D C 2.239 178.445 176.300 -0.157 0.000 0.994 235 D CA 1.369 55.282 54.000 -0.144 0.000 0.830 235 D CB -0.222 40.514 40.800 -0.106 0.000 0.959 235 D HN 0.451 nan 8.370 nan 0.000 0.452 236 K N 0.578 120.861 120.400 -0.195 0.000 2.097 236 K HA -0.023 4.287 4.320 -0.016 0.000 0.205 236 K C 2.136 178.597 176.600 -0.231 0.000 1.050 236 K CA 0.997 57.165 56.287 -0.198 0.000 0.938 236 K CB -0.010 32.375 32.500 -0.192 0.000 0.718 236 K HN 0.020 nan 8.250 nan 0.000 0.442 237 A N 0.939 123.626 122.820 -0.222 0.000 1.898 237 A HA -0.088 4.223 4.320 -0.016 0.000 0.216 237 A C 2.335 179.817 177.584 -0.169 0.000 1.181 237 A CA 1.117 53.034 52.037 -0.201 0.000 0.620 237 A CB -0.497 18.367 19.000 -0.227 0.000 0.819 237 A HN 0.054 nan 8.150 nan 0.000 0.442 238 V N -0.060 119.751 119.914 -0.172 0.000 2.343 238 V HA -0.237 3.874 4.120 -0.016 0.000 0.247 238 V C 3.049 179.022 176.094 -0.201 0.000 1.051 238 V CA 1.834 64.010 62.300 -0.206 0.000 1.036 238 V CB -1.175 30.521 31.823 -0.211 0.000 0.654 238 V HN 0.610 nan 8.190 nan 0.000 0.451 239 A N -0.526 122.194 122.820 -0.167 0.000 1.883 239 A HA -0.316 3.995 4.320 -0.016 0.000 0.217 239 A C 2.165 179.664 177.584 -0.142 0.000 1.186 239 A CA 2.130 54.079 52.037 -0.147 0.000 0.624 239 A CB -0.537 18.382 19.000 -0.134 0.000 0.822 239 A HN 0.624 nan 8.150 nan 0.000 0.444 240 Q N -1.316 118.391 119.800 -0.155 0.000 2.096 240 Q HA -0.203 4.128 4.340 -0.016 0.000 0.204 240 Q C 2.319 178.384 176.000 0.107 0.000 0.982 240 Q CA 1.536 57.304 55.803 -0.058 0.000 0.850 240 Q CB -0.624 27.922 28.738 -0.320 0.000 0.901 240 Q HN 0.780 nan 8.270 nan 0.000 0.422 241 C N 0.950 120.268 119.300 0.031 0.000 2.429 241 C HA -0.164 4.287 4.460 -0.016 0.000 0.277 241 C C 2.490 177.501 174.990 0.034 0.000 1.262 241 C CA 1.093 60.155 59.018 0.074 0.000 1.733 241 C CB -0.631 27.097 27.740 -0.020 0.000 2.010 241 C HN 0.501 nan 8.230 nan 0.000 0.483 242 Q N 0.085 119.844 119.800 -0.068 0.000 2.123 242 Q HA -0.170 4.160 4.340 -0.016 0.000 0.199 242 Q C 2.299 178.245 176.000 -0.090 0.000 0.966 242 Q CA 1.361 57.115 55.803 -0.081 0.000 0.845 242 Q CB -0.291 28.373 28.738 -0.125 0.000 0.907 242 Q HN 0.715 nan 8.270 nan 0.000 0.439 243 K N 0.323 120.623 120.400 -0.166 0.000 2.057 243 K HA -0.171 4.140 4.320 -0.016 0.000 0.207 243 K C 0.893 177.239 176.600 -0.424 0.000 1.049 243 K CA 1.300 57.362 56.287 -0.374 0.000 0.931 243 K CB -0.001 32.152 32.500 -0.579 0.000 0.714 243 K HN 0.248 nan 8.250 nan 0.000 0.440 244 W N 0.861 122.188 121.300 0.046 0.000 3.239 244 W HA 0.205 4.858 4.660 -0.012 0.000 0.348 244 W C -0.104 176.439 176.519 0.040 0.000 1.183 244 W CA -0.505 56.871 57.345 0.052 0.000 1.819 244 W CB 0.086 29.599 29.460 0.088 0.000 1.091 244 W HN 0.209 nan 8.180 nan 0.000 0.629 245 N N 1.428 120.238 118.700 0.183 0.000 2.714 245 N HA -0.200 4.531 4.740 -0.016 0.000 0.253 245 N C -0.772 174.827 175.510 0.147 0.000 1.024 245 N CA 0.740 53.867 53.050 0.127 0.000 0.726 245 N CB -1.288 37.264 38.487 0.110 0.000 0.908 245 N HN 0.156 nan 8.380 nan 0.000 0.542 246 L N -0.753 120.567 121.223 0.162 0.000 2.421 246 L HA 0.606 4.936 4.340 -0.016 0.000 0.267 246 L C 0.861 177.796 176.870 0.108 0.000 1.036 246 L CA -1.078 53.859 54.840 0.161 0.000 0.829 246 L CB 0.719 42.922 42.059 0.240 0.000 1.437 246 L HN -0.027 nan 8.230 nan 0.000 0.488 247 K N 1.119 121.581 120.400 0.102 0.000 2.295 247 K HA 0.749 5.060 4.320 -0.016 0.000 0.239 247 K C -1.156 175.476 176.600 0.053 0.000 0.991 247 K CA -0.668 55.666 56.287 0.077 0.000 0.845 247 K CB 2.393 34.949 32.500 0.093 0.000 1.197 247 K HN 0.396 nan 8.250 nan 0.000 0.441 248 L N -2.133 119.116 121.223 0.043 0.000 2.393 248 L HA 0.902 5.233 4.340 -0.016 0.000 0.260 248 L C -0.989 175.908 176.870 0.046 0.000 1.002 248 L CA -0.917 53.935 54.840 0.020 0.000 0.818 248 L CB 2.055 44.114 42.059 -0.001 0.000 1.369 248 L HN 0.550 nan 8.230 nan 0.000 0.412 249 A N 1.896 124.734 122.820 0.031 0.000 2.374 249 A HA 0.838 5.149 4.320 -0.016 0.000 0.305 249 A C -1.030 176.589 177.584 0.058 0.000 1.053 249 A CA -0.665 51.422 52.037 0.083 0.000 0.726 249 A CB 1.685 20.778 19.000 0.154 0.000 1.229 249 A HN 0.673 nan 8.150 nan 0.000 0.431 250 V N 2.564 122.521 119.914 0.072 0.000 2.427 250 V HA 0.698 4.809 4.120 -0.016 0.000 0.286 250 V C 0.628 176.771 176.094 0.082 0.000 1.034 250 V CA 0.180 62.518 62.300 0.064 0.000 0.893 250 V CB 1.316 33.184 31.823 0.074 0.000 0.982 250 V HN 1.127 nan 8.190 nan 0.000 0.452 251 T N 0.970 115.571 114.554 0.079 0.000 2.916 251 T HA 0.681 5.022 4.350 -0.016 0.000 0.292 251 T C 0.145 174.920 174.700 0.124 0.000 1.064 251 T CA -0.161 61.998 62.100 0.097 0.000 1.011 251 T CB 1.940 70.861 68.868 0.087 0.000 1.152 251 T HN 0.761 nan 8.240 nan 0.000 0.510 252 S N 0.458 116.245 115.700 0.146 0.000 2.598 252 S HA 0.414 4.875 4.470 -0.016 0.000 0.267 252 S C -0.429 174.319 174.600 0.246 0.000 1.189 252 S CA -0.584 57.733 58.200 0.196 0.000 1.010 252 S CB 0.109 63.428 63.200 0.199 0.000 1.084 252 S HN 0.840 nan 8.310 nan 0.000 0.541 253 Y N 0.087 120.441 120.300 0.090 0.000 2.629 253 Y HA 0.415 4.955 4.550 -0.016 0.000 0.282 253 Y C 0.214 176.155 175.900 0.068 0.000 0.994 253 Y CA -1.303 56.822 58.100 0.042 0.000 1.126 253 Y CB -0.924 37.612 38.460 0.126 0.000 1.187 253 Y HN 0.752 nan 8.280 nan 0.000 0.600 254 M N 1.872 121.501 119.600 0.048 0.000 2.169 254 M HA -0.286 4.185 4.480 -0.016 0.000 0.196 254 M C -0.768 175.751 176.300 0.364 0.000 0.355 254 M CA 1.359 56.751 55.300 0.152 0.000 0.396 254 M CB -1.148 31.407 32.600 -0.074 0.000 1.125 254 M HN 0.465 nan 8.290 nan 0.000 0.939 255 D N -1.858 118.689 120.400 0.244 0.000 2.624 255 D HA 0.337 4.967 4.640 -0.016 0.000 0.257 255 D C 0.165 176.500 176.300 0.058 0.000 1.167 255 D CA -0.508 53.507 54.000 0.024 0.000 1.086 255 D CB 0.161 41.125 40.800 0.273 0.000 1.210 255 D HN 0.315 nan 8.370 nan 0.000 0.631 256 H N -0.159 118.884 119.070 -0.045 0.000 2.690 256 H HA 0.100 4.647 4.556 -0.016 0.000 0.365 256 H C -1.657 173.631 175.328 -0.067 0.000 1.142 256 H CA -1.077 54.864 56.048 -0.177 0.000 1.417 256 H CB 1.343 30.846 29.762 -0.431 0.000 1.446 256 H HN 0.004 nan 8.280 nan 0.000 0.599 257 P HA -0.199 nan 4.420 nan 0.000 0.217 257 P C 1.707 179.142 177.300 0.225 0.000 1.151 257 P CA 1.079 64.182 63.100 0.005 0.000 0.849 257 P CB 0.267 31.873 31.700 -0.157 0.000 0.787 258 V N -0.400 119.673 119.914 0.265 0.000 2.343 258 V HA -0.196 3.915 4.120 -0.016 0.000 0.247 258 V C 2.537 178.838 176.094 0.344 0.000 1.051 258 V CA 2.532 64.986 62.300 0.256 0.000 1.036 258 V CB -1.796 30.034 31.823 0.012 0.000 0.654 258 V HN 0.194 nan 8.190 nan 0.000 0.451 259 G N -0.544 108.451 108.800 0.324 0.000 2.408 259 G HA2 -0.180 3.771 3.960 -0.016 0.000 0.217 259 G HA3 -0.180 3.771 3.960 -0.016 0.000 0.217 259 G C 1.666 176.770 174.900 0.340 0.000 1.150 259 G CA 1.120 46.433 45.100 0.354 0.000 0.776 259 G HN 0.377 nan 8.290 nan 0.000 0.542 260 V N 0.573 120.665 119.914 0.296 0.000 2.295 260 V HA -0.174 3.937 4.120 -0.016 0.000 0.246 260 V C 3.035 179.303 176.094 0.289 0.000 1.049 260 V CA 1.579 64.042 62.300 0.272 0.000 1.024 260 V CB -0.427 31.538 31.823 0.236 0.000 0.648 260 V HN 0.246 nan 8.190 nan 0.000 0.447 261 V N -0.720 119.378 119.914 0.307 0.000 2.407 261 V HA -0.259 3.852 4.120 -0.016 0.000 0.248 261 V C 2.434 178.708 176.094 0.300 0.000 1.055 261 V CA 1.926 64.415 62.300 0.314 0.000 1.049 261 V CB -0.921 31.046 31.823 0.240 0.000 0.662 261 V HN 0.596 nan 8.190 nan 0.000 0.455 262 H N 0.317 119.546 119.070 0.264 0.000 2.352 262 H HA -0.109 4.438 4.556 -0.015 0.000 0.299 262 H C 2.373 177.824 175.328 0.205 0.000 1.097 262 H CA 1.870 58.047 56.048 0.215 0.000 1.311 262 H CB -0.356 29.529 29.762 0.205 0.000 1.377 262 H HN 0.448 nan 8.280 nan 0.000 0.504 263 A N 0.369 123.394 122.820 0.342 0.000 1.877 263 A HA -0.115 4.196 4.320 -0.016 0.000 0.216 263 A C 2.878 180.578 177.584 0.193 0.000 1.186 263 A CA 1.687 53.872 52.037 0.246 0.000 0.620 263 A CB -0.867 18.265 19.000 0.220 0.000 0.822 263 A HN 0.229 nan 8.150 nan 0.000 0.443 264 V N 0.033 120.064 119.914 0.195 0.000 2.343 264 V HA -0.186 3.924 4.120 -0.016 0.000 0.247 264 V C 2.816 178.916 176.094 0.011 0.000 1.051 264 V CA 1.913 64.269 62.300 0.092 0.000 1.036 264 V CB -1.500 30.397 31.823 0.123 0.000 0.654 264 V HN 0.621 nan 8.190 nan 0.000 0.451 265 G N -0.216 108.673 108.800 0.148 0.000 2.440 265 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.218 265 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.218 265 G C 1.673 176.633 174.900 0.100 0.000 1.154 265 G CA 1.285 46.466 45.100 0.136 0.000 0.767 265 G HN 0.387 nan 8.290 nan 0.000 0.552 266 V N 1.478 121.485 119.914 0.155 0.000 2.307 266 V HA -0.113 3.998 4.120 -0.016 0.000 0.245 266 V C 3.334 179.499 176.094 0.118 0.000 1.045 266 V CA 2.007 64.407 62.300 0.167 0.000 1.024 266 V CB -0.847 31.116 31.823 0.233 0.000 0.651 266 V HN 0.483 nan 8.190 nan 0.000 0.449 267 A N -0.519 122.354 122.820 0.089 0.000 1.908 267 A HA -0.262 4.049 4.320 -0.016 0.000 0.218 267 A C 2.230 179.832 177.584 0.030 0.000 1.181 267 A CA 2.338 54.413 52.037 0.065 0.000 0.627 267 A CB -0.504 18.527 19.000 0.052 0.000 0.818 267 A HN 0.512 nan 8.150 nan 0.000 0.445 268 M N -1.273 118.309 119.600 -0.030 0.000 2.229 268 M HA -0.132 4.338 4.480 -0.016 0.000 0.264 268 M C 2.176 178.463 176.300 -0.021 0.000 1.063 268 M CA 1.758 57.018 55.300 -0.066 0.000 1.114 268 M CB -0.290 32.193 32.600 -0.195 0.000 1.387 268 M HN 0.637 nan 8.290 nan 0.000 0.420 269 E N 1.074 121.280 120.200 0.010 0.000 2.047 269 E HA -0.156 4.185 4.350 -0.016 0.000 0.191 269 E C 1.983 178.592 176.600 0.015 0.000 0.987 269 E CA 0.944 57.353 56.400 0.014 0.000 0.799 269 E CB 0.033 29.761 29.700 0.045 0.000 0.752 269 E HN 0.475 nan 8.360 nan 0.000 0.449 270 L N 0.838 122.113 121.223 0.087 0.000 2.046 270 L HA -0.188 4.143 4.340 -0.016 0.000 0.208 270 L C 2.819 179.766 176.870 0.129 0.000 1.077 270 L CA 1.398 56.347 54.840 0.182 0.000 0.747 270 L CB -0.466 41.739 42.059 0.244 0.000 0.896 270 L HN 0.140 nan 8.230 nan 0.000 0.432 271 K N 0.414 120.861 120.400 0.079 0.000 2.057 271 K HA -0.261 4.050 4.320 -0.016 0.000 0.207 271 K C 1.772 178.378 176.600 0.010 0.000 1.049 271 K CA 2.059 58.382 56.287 0.060 0.000 0.931 271 K CB -0.063 32.462 32.500 0.042 0.000 0.714 271 K HN 0.190 nan 8.250 nan 0.000 0.440 272 D N 0.318 120.701 120.400 -0.027 0.000 2.117 272 D HA -0.145 4.486 4.640 -0.016 0.000 0.197 272 D C 1.584 177.812 176.300 -0.120 0.000 0.987 272 D CA 1.541 55.506 54.000 -0.058 0.000 0.829 272 D CB 0.232 40.997 40.800 -0.057 0.000 0.961 272 D HN 0.180 nan 8.370 nan 0.000 0.460 273 K N -1.350 118.910 120.400 -0.233 0.000 2.076 273 K HA -0.076 4.235 4.320 -0.016 0.000 0.204 273 K C 1.109 177.363 176.600 -0.578 0.000 1.051 273 K CA 0.884 56.871 56.287 -0.500 0.000 0.949 273 K CB 0.026 32.008 32.500 -0.863 0.000 0.726 273 K HN 0.308 nan 8.250 nan 0.000 0.443 274 Y N -0.231 120.083 120.300 0.023 0.000 2.481 274 Y HA 0.241 4.783 4.550 -0.015 0.000 0.247 274 Y C 1.431 177.347 175.900 0.028 0.000 1.151 274 Y CA -0.124 57.991 58.100 0.025 0.000 1.238 274 Y CB 0.164 38.641 38.460 0.028 0.000 1.179 274 Y HN 0.181 nan 8.280 nan 0.000 0.524 275 G N 1.226 110.091 108.800 0.108 0.000 2.702 275 G HA2 -0.437 3.514 3.960 -0.016 0.000 0.342 275 G HA3 -0.437 3.514 3.960 -0.016 0.000 0.342 275 G C 1.048 176.008 174.900 0.100 0.000 1.258 275 G CA 1.124 46.274 45.100 0.084 0.000 0.990 275 G HN 0.347 nan 8.290 nan 0.000 0.548 276 D N 0.656 121.108 120.400 0.088 0.000 2.389 276 D HA -0.054 4.577 4.640 -0.016 0.000 0.221 276 D C 2.208 178.564 176.300 0.093 0.000 0.974 276 D CA 1.174 55.223 54.000 0.082 0.000 0.923 276 D CB -0.077 40.764 40.800 0.069 0.000 0.892 276 D HN 0.419 nan 8.370 nan 0.000 0.518 277 M N 0.316 119.984 119.600 0.113 0.000 2.492 277 M HA -0.036 4.435 4.480 -0.016 0.000 0.262 277 M C -0.131 176.227 176.300 0.097 0.000 1.090 277 M CA 0.654 56.013 55.300 0.098 0.000 1.110 277 M CB 0.464 33.118 32.600 0.090 0.000 1.407 277 M HN -0.244 nan 8.290 nan 0.000 0.470 278 I N 2.350 122.989 120.570 0.115 0.000 2.315 278 I HA 0.281 4.442 4.170 -0.016 0.000 0.291 278 I C -0.082 176.095 176.117 0.100 0.000 1.006 278 I CA -0.557 60.808 61.300 0.108 0.000 1.265 278 I CB 0.425 38.498 38.000 0.121 0.000 1.387 278 I HN 0.173 nan 8.210 nan 0.000 0.475 279 L N 4.358 125.647 121.223 0.110 0.000 2.472 279 L HA 0.397 4.727 4.340 -0.016 0.000 0.256 279 L C 0.946 177.876 176.870 0.101 0.000 1.111 279 L CA -0.950 53.962 54.840 0.121 0.000 0.800 279 L CB 0.448 42.621 42.059 0.191 0.000 1.286 279 L HN 0.491 nan 8.230 nan 0.000 0.479 280 E N 0.251 120.501 120.200 0.084 0.000 2.415 280 E HA 0.077 4.418 4.350 -0.016 0.000 0.262 280 E C -0.315 176.332 176.600 0.078 0.000 1.038 280 E CA -0.185 56.246 56.400 0.053 0.000 0.921 280 E CB 0.764 30.477 29.700 0.022 0.000 0.950 280 E HN 0.610 nan 8.360 nan 0.000 0.438 281 S N 0.610 116.347 115.700 0.061 0.000 2.694 281 S HA 0.608 5.069 4.470 -0.016 0.000 0.278 281 S C 0.470 175.121 174.600 0.084 0.000 1.152 281 S CA -0.461 57.787 58.200 0.080 0.000 1.010 281 S CB 1.485 64.727 63.200 0.071 0.000 1.104 281 S HN 0.596 nan 8.310 nan 0.000 0.547 282 G N -1.175 107.681 108.800 0.093 0.000 4.412 282 G HA2 0.440 4.390 3.960 -0.016 0.000 0.262 282 G HA3 0.440 4.390 3.960 -0.016 0.000 0.262 282 G C -0.140 174.822 174.900 0.102 0.000 1.142 282 G CA -0.411 44.743 45.100 0.090 0.000 0.783 282 G HN 0.712 nan 8.290 nan 0.000 0.533 283 C N 0.141 119.514 119.300 0.122 0.000 3.065 283 C HA 0.245 4.696 4.460 -0.016 0.000 0.285 283 C C 1.043 176.150 174.990 0.195 0.000 1.257 283 C CA -0.448 58.663 59.018 0.154 0.000 1.691 283 C CB -0.558 27.275 27.740 0.156 0.000 2.089 283 C HN 0.465 nan 8.230 nan 0.000 0.630 284 L N 3.268 124.611 121.223 0.199 0.000 2.388 284 L HA 0.143 4.473 4.340 -0.016 0.000 0.252 284 L C 1.461 178.471 176.870 0.233 0.000 1.357 284 L CA 0.956 55.963 54.840 0.279 0.000 1.214 284 L CB -0.592 41.630 42.059 0.271 0.000 1.392 284 L HN 0.450 nan 8.230 nan 0.000 0.432 285 T N -4.055 110.655 114.554 0.260 0.000 3.043 285 T HA 0.064 4.405 4.350 -0.016 0.000 0.272 285 T C 1.623 176.415 174.700 0.153 0.000 0.990 285 T CA 0.200 62.381 62.100 0.134 0.000 0.897 285 T CB -0.327 68.598 68.868 0.094 0.000 1.111 285 T HN 0.561 nan 8.240 nan 0.000 0.529 286 H N 2.084 121.231 119.070 0.128 0.000 2.491 286 H HA 0.139 4.686 4.556 -0.016 0.000 0.290 286 H C 1.598 176.997 175.328 0.119 0.000 1.050 286 H CA 0.620 56.759 56.048 0.152 0.000 1.309 286 H CB -0.351 29.501 29.762 0.150 0.000 1.392 286 H HN 0.366 nan 8.280 nan 0.000 0.554 287 R N 0.450 120.712 120.500 -0.396 0.000 2.323 287 R HA 0.159 4.490 4.340 -0.016 0.000 0.198 287 R C 1.949 178.154 176.300 -0.159 0.000 0.988 287 R CA 0.094 56.026 56.100 -0.279 0.000 1.041 287 R CB 0.138 30.275 30.300 -0.272 0.000 0.926 287 R HN 0.304 nan 8.270 nan 0.000 0.476 288 L N -0.341 120.753 121.223 -0.215 0.000 2.478 288 L HA 0.002 4.333 4.340 -0.016 0.000 0.223 288 L C -0.011 176.546 176.870 -0.521 0.000 1.140 288 L CA 0.653 55.260 54.840 -0.388 0.000 0.842 288 L CB 0.014 41.739 42.059 -0.555 0.000 0.953 288 L HN 0.070 nan 8.230 nan 0.000 0.452 289 Y N -1.114 119.198 120.300 0.020 0.000 2.562 289 Y HA 0.369 4.910 4.550 -0.016 0.000 0.343 289 Y C 0.247 176.159 175.900 0.019 0.000 1.025 289 Y CA -1.418 56.700 58.100 0.030 0.000 1.082 289 Y CB 0.891 39.372 38.460 0.036 0.000 1.264 289 Y HN -0.118 nan 8.280 nan 0.000 0.478 290 Q N 1.976 121.898 119.800 0.203 0.000 2.364 290 Q HA 0.169 4.500 4.340 -0.016 0.000 0.267 290 Q C -0.018 176.049 176.000 0.112 0.000 0.999 290 Q CA -0.338 55.535 55.803 0.118 0.000 0.886 290 Q CB 0.886 29.681 28.738 0.095 0.000 1.243 290 Q HN 0.639 nan 8.270 nan 0.000 0.415 291 M N 3.982 123.634 119.600 0.086 0.000 2.255 291 M HA -0.107 4.364 4.480 -0.016 0.000 0.356 291 M C -0.461 175.879 176.300 0.068 0.000 1.338 291 M CA 0.756 56.105 55.300 0.081 0.000 0.962 291 M CB 0.271 32.914 32.600 0.072 0.000 1.877 291 M HN 0.694 nan 8.290 nan 0.000 0.463 292 D N 2.629 123.065 120.400 0.061 0.000 2.553 292 D HA 0.183 4.814 4.640 -0.016 0.000 0.249 292 D C 0.185 176.529 176.300 0.072 0.000 1.062 292 D CA -0.469 53.567 54.000 0.060 0.000 1.085 292 D CB 1.189 42.005 40.800 0.026 0.000 1.350 292 D HN 0.606 nan 8.370 nan 0.000 0.575 293 S N -0.754 114.996 115.700 0.083 0.000 2.383 293 S HA -0.154 4.306 4.470 -0.016 0.000 0.229 293 S C 1.746 176.305 174.600 -0.069 0.000 1.030 293 S CA 1.121 59.316 58.200 -0.008 0.000 1.002 293 S CB -0.629 62.522 63.200 -0.081 0.000 0.829 293 S HN 0.463 nan 8.310 nan 0.000 0.467 294 F N 1.611 121.483 119.950 -0.130 0.000 2.128 294 F HA 0.124 4.642 4.527 -0.015 0.000 0.295 294 F C 2.738 178.518 175.800 -0.034 0.000 1.100 294 F CA 0.821 58.675 58.000 -0.243 0.000 1.260 294 F CB -0.808 37.845 39.000 -0.579 0.000 1.009 294 F HN 0.262 nan 8.300 nan 0.000 0.476 295 A N 0.205 123.114 122.820 0.148 0.000 2.024 295 A HA -0.141 4.170 4.320 -0.016 0.000 0.220 295 A C 2.297 180.003 177.584 0.204 0.000 1.164 295 A CA 1.606 53.762 52.037 0.198 0.000 0.643 295 A CB -1.235 17.873 19.000 0.179 0.000 0.806 295 A HN 0.334 nan 8.150 nan 0.000 0.451 296 A N -0.612 122.293 122.820 0.141 0.000 2.070 296 A HA -0.084 4.226 4.320 -0.016 0.000 0.220 296 A C 1.703 179.354 177.584 0.112 0.000 1.159 296 A CA 1.502 53.604 52.037 0.108 0.000 0.656 296 A CB -0.217 18.818 19.000 0.060 0.000 0.800 296 A HN 0.439 nan 8.150 nan 0.000 0.453 297 E N -0.578 119.719 120.200 0.162 0.000 2.474 297 E HA 0.193 4.534 4.350 -0.016 0.000 0.194 297 E C 0.011 176.680 176.600 0.114 0.000 1.041 297 E CA 0.041 56.525 56.400 0.140 0.000 0.874 297 E CB 0.011 29.830 29.700 0.198 0.000 0.914 297 E HN 0.574 nan 8.360 nan 0.000 0.498 298 L N 0.921 122.240 121.223 0.160 0.000 2.334 298 L HA 0.295 4.626 4.340 -0.016 0.000 0.277 298 L C 0.241 177.177 176.870 0.110 0.000 1.075 298 L CA -0.286 54.608 54.840 0.091 0.000 0.804 298 L CB 1.392 43.466 42.059 0.025 0.000 1.174 298 L HN -0.200 nan 8.230 nan 0.000 0.438 299 S N 0.202 115.948 115.700 0.078 0.000 2.570 299 S HA 0.735 5.196 4.470 -0.016 0.000 0.286 299 S C -0.370 174.310 174.600 0.133 0.000 1.099 299 S CA -0.737 57.527 58.200 0.107 0.000 0.913 299 S CB 2.288 65.522 63.200 0.056 0.000 1.085 299 S HN 0.734 nan 8.310 nan 0.000 0.480 300 T N -0.279 114.372 114.554 0.163 0.000 2.901 300 T HA 0.648 4.989 4.350 -0.016 0.000 0.293 300 T C -1.360 173.423 174.700 0.139 0.000 1.084 300 T CA -0.780 61.428 62.100 0.179 0.000 1.008 300 T CB 1.892 70.904 68.868 0.240 0.000 1.170 300 T HN 0.377 nan 8.240 nan 0.000 0.509 301 Q N 1.108 120.995 119.800 0.145 0.000 2.771 301 Q HA 0.453 4.784 4.340 -0.016 0.000 0.247 301 Q C 0.749 176.808 176.000 0.099 0.000 0.986 301 Q CA 0.504 56.379 55.803 0.120 0.000 0.713 301 Q CB 0.329 29.136 28.738 0.116 0.000 1.241 301 Q HN 1.423 nan 8.270 nan 0.000 0.488 302 G N 5.175 114.000 108.800 0.041 0.000 2.591 302 G HA2 -0.290 3.661 3.960 -0.016 0.000 0.298 302 G HA3 -0.290 3.661 3.960 -0.016 0.000 0.298 302 G C -1.599 173.040 174.900 -0.436 0.000 1.195 302 G CA 0.250 45.266 45.100 -0.140 0.000 0.989 302 G HN 0.537 nan 8.290 nan 0.000 0.551 303 P HA 0.118 nan 4.420 nan 0.000 0.242 303 P C -0.274 176.762 177.300 -0.441 0.000 1.197 303 P CA 0.870 63.424 63.100 -0.911 0.000 0.765 303 P CB -0.044 31.025 31.700 -1.051 0.000 0.936 304 Y N 0.214 120.435 120.300 -0.131 0.000 2.360 304 Y HA 0.400 4.941 4.550 -0.015 0.000 0.337 304 Y C 0.617 176.550 175.900 0.055 0.000 1.039 304 Y CA -1.328 56.755 58.100 -0.027 0.000 1.109 304 Y CB 1.129 39.572 38.460 -0.029 0.000 1.201 304 Y HN -0.243 nan 8.280 nan 0.000 0.458 305 L N 4.761 126.151 121.223 0.279 0.000 2.276 305 L HA 0.486 4.817 4.340 -0.016 0.000 0.286 305 L C -1.015 176.049 176.870 0.322 0.000 1.061 305 L CA -0.221 54.780 54.840 0.268 0.000 0.807 305 L CB 0.151 42.378 42.059 0.280 0.000 1.177 305 L HN 0.551 nan 8.230 nan 0.000 0.429 306 L N 3.940 125.288 121.223 0.207 0.000 2.439 306 L HA 0.353 4.683 4.340 -0.016 0.000 0.261 306 L C 0.535 177.408 176.870 0.005 0.000 1.153 306 L CA -0.644 54.277 54.840 0.135 0.000 0.808 306 L CB 0.416 42.500 42.059 0.041 0.000 1.126 306 L HN 0.613 nan 8.230 nan 0.000 0.460 307 K N 2.895 123.205 120.400 -0.150 0.000 2.402 307 K HA 0.032 4.343 4.320 -0.016 0.000 0.285 307 K C -0.282 175.992 176.600 -0.543 0.000 1.054 307 K CA -0.476 55.391 56.287 -0.699 0.000 1.001 307 K CB 0.272 32.418 32.500 -0.590 0.000 0.946 307 K HN 0.618 nan 8.250 nan 0.000 0.473 308 N N 3.658 122.007 118.700 -0.585 0.000 2.445 308 N HA 0.078 4.809 4.740 -0.016 0.000 0.264 308 N C -0.837 174.476 175.510 -0.329 0.000 1.227 308 N CA -0.289 52.541 53.050 -0.367 0.000 0.963 308 N CB 0.648 38.898 38.487 -0.397 0.000 1.188 308 N HN 0.375 nan 8.380 nan 0.000 0.491 309 K N -0.130 120.135 120.400 -0.224 0.000 2.382 309 K HA 0.436 4.746 4.320 -0.016 0.000 0.275 309 K C 0.657 177.183 176.600 -0.124 0.000 1.009 309 K CA 0.254 56.449 56.287 -0.152 0.000 0.970 309 K CB 0.172 32.609 32.500 -0.104 0.000 0.934 309 K HN 0.911 nan 8.250 nan 0.000 0.479 310 G N 0.618 109.384 108.800 -0.057 0.000 2.373 310 G HA2 -0.123 3.827 3.960 -0.016 0.000 0.634 310 G HA3 -0.123 3.827 3.960 -0.016 0.000 0.634 310 G C -0.696 174.212 174.900 0.013 0.000 1.267 310 G CA -0.506 44.575 45.100 -0.031 0.000 1.008 310 G HN 0.704 nan 8.290 nan 0.000 0.497 311 T N -2.153 112.384 114.554 -0.029 0.000 2.942 311 T HA 0.922 5.262 4.350 -0.016 0.000 0.289 311 T C 1.425 176.038 174.700 -0.146 0.000 1.044 311 T CA 0.855 62.920 62.100 -0.058 0.000 1.023 311 T CB 1.466 70.317 68.868 -0.028 0.000 1.123 311 T HN 2.846 nan 8.240 nan 0.000 0.512 312 G N 0.455 109.141 108.800 -0.190 0.000 2.556 312 G HA2 -0.306 3.644 3.960 -0.016 0.000 0.283 312 G HA3 -0.306 3.644 3.960 -0.016 0.000 0.283 312 G C 0.871 175.495 174.900 -0.460 0.000 1.177 312 G CA 1.310 46.286 45.100 -0.206 0.000 0.978 312 G HN 2.034 nan 8.290 nan 0.000 0.554 313 V N -0.363 119.341 119.914 -0.350 0.000 3.646 313 V HA 0.560 4.671 4.120 -0.016 0.000 0.277 313 V C 1.811 177.612 176.094 -0.488 0.000 1.274 313 V CA 1.099 63.127 62.300 -0.454 0.000 1.164 313 V CB -0.883 30.755 31.823 -0.308 0.000 0.926 313 V HN 2.810 nan 8.190 nan 0.000 0.442 314 G N 0.612 109.173 108.800 -0.398 0.000 2.527 314 G HA2 -0.163 3.787 3.960 -0.016 0.000 0.227 314 G HA3 -0.163 3.787 3.960 -0.016 0.000 0.227 314 G C -0.161 174.632 174.900 -0.178 0.000 1.291 314 G CA -0.115 44.758 45.100 -0.377 0.000 0.904 314 G HN 0.998 nan 8.290 nan 0.000 0.577 315 F N -0.664 119.287 119.950 0.001 0.000 3.084 315 F HA -0.227 4.291 4.527 -0.016 0.000 0.286 315 F C 1.491 177.251 175.800 -0.067 0.000 0.855 315 F CA 1.375 59.346 58.000 -0.048 0.000 1.091 315 F CB -2.374 36.670 39.000 0.073 0.000 1.177 315 F HN 0.601 nan 8.300 nan 0.000 0.542 316 D N 0.754 121.200 120.400 0.076 0.000 2.160 316 D HA -0.226 4.404 4.640 -0.016 0.000 0.189 316 D C 2.014 178.343 176.300 0.048 0.000 1.003 316 D CA 2.308 56.351 54.000 0.072 0.000 0.846 316 D CB -0.166 40.668 40.800 0.057 0.000 0.949 316 D HN 0.504 nan 8.370 nan 0.000 0.446 317 K N -0.079 120.331 120.400 0.017 0.000 2.057 317 K HA -0.032 4.279 4.320 -0.016 0.000 0.206 317 K C 2.319 178.894 176.600 -0.041 0.000 1.050 317 K CA 0.632 56.917 56.287 -0.004 0.000 0.935 317 K CB -0.183 32.305 32.500 -0.019 0.000 0.715 317 K HN 0.176 nan 8.250 nan 0.000 0.439 318 L N 0.861 122.021 121.223 -0.104 0.000 2.046 318 L HA -0.186 4.144 4.340 -0.016 0.000 0.208 318 L C 2.374 179.179 176.870 -0.107 0.000 1.077 318 L CA 1.148 55.848 54.840 -0.232 0.000 0.747 318 L CB -0.521 41.145 42.059 -0.655 0.000 0.896 318 L HN 0.163 nan 8.230 nan 0.000 0.432 319 L N -0.638 120.564 121.223 -0.035 0.000 2.056 319 L HA -0.162 4.169 4.340 -0.016 0.000 0.207 319 L C 2.734 179.676 176.870 0.119 0.000 1.078 319 L CA 0.906 55.738 54.840 -0.013 0.000 0.749 319 L CB -0.530 41.194 42.059 -0.558 0.000 0.901 319 L HN 0.258 nan 8.230 nan 0.000 0.433 320 E N 0.743 120.991 120.200 0.080 0.000 2.204 320 E HA -0.165 4.175 4.350 -0.016 0.000 0.194 320 E C 1.978 178.648 176.600 0.118 0.000 0.989 320 E CA 1.178 57.669 56.400 0.153 0.000 0.824 320 E CB 0.157 29.927 29.700 0.117 0.000 0.756 320 E HN 0.419 nan 8.360 nan 0.000 0.477 321 A N 0.335 123.181 122.820 0.043 0.000 2.208 321 A HA 0.127 4.437 4.320 -0.016 0.000 0.209 321 A C 1.169 178.715 177.584 -0.063 0.000 1.161 321 A CA -0.083 51.948 52.037 -0.010 0.000 0.782 321 A CB -0.068 18.907 19.000 -0.042 0.000 0.816 321 A HN 0.121 nan 8.150 nan 0.000 0.477 322 L N 0.031 121.195 121.223 -0.099 0.000 2.399 322 L HA 0.263 4.594 4.340 -0.016 0.000 0.266 322 L C 0.100 176.688 176.870 -0.469 0.000 1.114 322 L CA -0.432 54.184 54.840 -0.372 0.000 0.804 322 L CB 1.318 42.935 42.059 -0.737 0.000 1.146 322 L HN -0.042 nan 8.230 nan 0.000 0.451 323 T N 0.832 115.057 114.554 -0.549 0.000 2.743 323 T HA 0.259 4.600 4.350 -0.016 0.000 0.293 323 T C -0.887 173.233 174.700 -0.967 0.000 0.945 323 T CA -0.147 61.630 62.100 -0.538 0.000 1.030 323 T CB 0.099 68.706 68.868 -0.434 0.000 0.912 323 T HN 0.249 nan 8.240 nan 0.000 0.483 324 W N 3.336 124.312 121.300 -0.540 0.000 2.391 324 W HA 0.493 5.144 4.660 -0.016 0.000 0.311 324 W C -0.727 175.409 176.519 -0.639 0.000 1.087 324 W CA -0.985 56.034 57.345 -0.543 0.000 1.209 324 W CB 0.581 29.917 29.460 -0.207 0.000 1.273 324 W HN 0.577 nan 8.180 nan 0.000 0.482 325 Y N 1.736 121.947 120.300 -0.149 0.000 2.320 325 Y HA 0.225 4.766 4.550 -0.016 0.000 0.334 325 Y C 0.781 176.695 175.900 0.023 0.000 1.055 325 Y CA -1.279 56.713 58.100 -0.180 0.000 1.143 325 Y CB 0.661 38.826 38.460 -0.492 0.000 1.193 325 Y HN 0.294 nan 8.280 nan 0.000 0.477 326 Q N 2.766 122.687 119.800 0.202 0.000 2.263 326 Q HA -0.000 4.330 4.340 -0.016 0.000 0.289 326 Q C 0.068 176.212 176.000 0.240 0.000 1.061 326 Q CA 0.084 55.992 55.803 0.175 0.000 0.927 326 Q CB 0.890 29.694 28.738 0.110 0.000 1.154 326 Q HN 0.756 nan 8.270 nan 0.000 0.378 327 L N 3.333 124.686 121.223 0.217 0.000 2.738 327 L HA 0.339 4.670 4.340 -0.016 0.000 0.178 327 L C -0.244 176.677 176.870 0.084 0.000 1.281 327 L CA 1.385 56.339 54.840 0.190 0.000 0.864 327 L CB 0.166 42.349 42.059 0.208 0.000 1.224 327 L HN 0.467 nan 8.230 nan 0.000 0.520 328 K N 0.000 120.428 120.400 0.046 0.000 2.780 328 K HA 0.000 4.311 4.320 -0.016 0.000 0.191 328 K CA 0.000 56.292 56.287 0.008 0.000 0.838 328 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543