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 2ztu_1_B DATA FIRST_RESID 8 DATA SEQUENCE VVTGSTSGIG LGIATALAAQ GADIVLNGFX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE LYDGADLSKG EAVRGLVDNA VRQMGRIDIL VNNAGIQHTA LIEDFPTEKW DATA SEQUENCE DAILALNLSA VFHGTAAALP HMKKQGFGRI INIASAHGLV ASANKSAYVA DATA SEQUENCE AKHGVVGFTK VTALETAGQG ITANAICPGW VXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXELLS EKQPSLQFVT PEQLGGTAVF LASDAAAQIT GTTVSVDGGW DATA SEQUENCE TAR 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.109 176.094 0.025 0.000 1.182 8 V CA 0.000 62.315 62.300 0.025 0.000 1.235 8 V CB 0.000 31.834 31.823 0.019 0.000 1.184 9 V N 3.364 123.294 119.914 0.026 0.000 2.380 9 V HA 0.509 4.628 4.120 -0.002 0.000 0.286 9 V C 0.544 176.653 176.094 0.026 0.000 1.015 9 V CA -0.221 62.096 62.300 0.029 0.000 0.834 9 V CB 2.066 33.912 31.823 0.039 0.000 1.009 9 V HN 1.076 nan 8.190 nan 0.000 0.428 10 T N 0.990 115.555 114.554 0.018 0.000 2.860 10 T HA 0.459 4.807 4.350 -0.002 0.000 0.299 10 T C 1.337 176.054 174.700 0.027 0.000 1.045 10 T CA 0.502 62.610 62.100 0.013 0.000 1.071 10 T CB 1.246 70.118 68.868 0.007 0.000 0.985 10 T HN 1.910 nan 8.240 nan 0.000 0.537 11 G N 1.288 110.106 108.800 0.030 0.000 2.269 11 G HA2 -0.326 3.632 3.960 -0.002 0.000 0.277 11 G HA3 -0.326 3.632 3.960 -0.002 0.000 0.277 11 G C 0.692 175.626 174.900 0.057 0.000 1.008 11 G CA 0.711 45.837 45.100 0.045 0.000 0.774 11 G HN 1.754 nan 8.290 nan 0.000 0.511 12 S N -1.391 114.347 115.700 0.062 0.000 2.743 12 S HA 0.232 4.700 4.470 -0.002 0.000 0.230 12 S C 1.632 176.284 174.600 0.086 0.000 0.950 12 S CA 1.001 59.243 58.200 0.070 0.000 0.976 12 S CB 0.210 63.450 63.200 0.067 0.000 0.779 12 S HN 0.311 nan 8.310 nan 0.000 0.487 13 T N 2.230 116.842 114.554 0.096 0.000 3.035 13 T HA 0.128 4.477 4.350 -0.002 0.000 0.268 13 T C 0.896 175.633 174.700 0.062 0.000 1.109 13 T CA 0.937 63.097 62.100 0.100 0.000 1.119 13 T CB -0.242 68.695 68.868 0.115 0.000 0.900 13 T HN 0.812 nan 8.240 nan 0.000 0.503 14 S N -1.722 114.012 115.700 0.057 0.000 2.671 14 S HA 0.574 5.043 4.470 -0.002 0.000 0.270 14 S C 0.420 175.050 174.600 0.050 0.000 1.166 14 S CA -0.423 57.805 58.200 0.046 0.000 0.868 14 S CB 0.820 64.044 63.200 0.041 0.000 1.190 14 S HN 0.667 nan 8.310 nan 0.000 0.494 15 G N 1.078 109.906 108.800 0.048 0.000 2.574 15 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.295 15 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.295 15 G C 0.617 175.552 174.900 0.058 0.000 1.300 15 G CA 0.640 45.773 45.100 0.055 0.000 0.944 15 G HN 1.359 nan 8.290 nan 0.000 0.551 16 I N 1.755 122.364 120.570 0.066 0.000 2.145 16 I HA -0.140 4.029 4.170 -0.002 0.000 0.244 16 I C 3.181 179.332 176.117 0.058 0.000 1.075 16 I CA 2.765 64.104 61.300 0.065 0.000 1.332 16 I CB -1.075 36.967 38.000 0.071 0.000 1.033 16 I HN 0.773 nan 8.210 nan 0.000 0.410 17 G N 0.068 108.902 108.800 0.056 0.000 2.469 17 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.220 17 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.220 17 G C 1.684 176.616 174.900 0.053 0.000 1.136 17 G CA 1.045 46.177 45.100 0.053 0.000 0.759 17 G HN 0.353 nan 8.290 nan 0.000 0.562 18 L N 1.370 122.625 121.223 0.053 0.000 2.072 18 L HA 0.241 4.580 4.340 -0.002 0.000 0.205 18 L C 2.843 179.741 176.870 0.046 0.000 1.079 18 L CA 2.146 57.016 54.840 0.049 0.000 0.752 18 L CB -1.016 41.069 42.059 0.044 0.000 0.906 18 L HN 0.159 nan 8.230 nan 0.000 0.436 19 G N -0.068 108.761 108.800 0.048 0.000 2.446 19 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.217 19 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.217 19 G C 1.636 176.565 174.900 0.048 0.000 1.168 19 G CA 1.301 46.429 45.100 0.048 0.000 0.771 19 G HN 0.460 nan 8.290 nan 0.000 0.551 20 I N 1.262 121.862 120.570 0.050 0.000 2.202 20 I HA -0.144 4.025 4.170 -0.002 0.000 0.242 20 I C 3.338 179.484 176.117 0.047 0.000 1.091 20 I CA 0.864 62.194 61.300 0.050 0.000 1.368 20 I CB -0.347 37.682 38.000 0.048 0.000 1.058 20 I HN 0.255 nan 8.210 nan 0.000 0.410 21 A N 0.766 123.614 122.820 0.047 0.000 1.873 21 A HA -0.254 4.064 4.320 -0.002 0.000 0.218 21 A C 2.387 179.997 177.584 0.043 0.000 1.193 21 A CA 2.765 54.831 52.037 0.047 0.000 0.629 21 A CB -1.248 17.783 19.000 0.052 0.000 0.826 21 A HN 0.394 nan 8.150 nan 0.000 0.447 22 T N 0.398 114.977 114.554 0.041 0.000 2.580 22 T HA -0.118 4.231 4.350 -0.002 0.000 0.265 22 T C 2.261 176.984 174.700 0.037 0.000 1.063 22 T CA 2.265 64.387 62.100 0.037 0.000 1.170 22 T CB -0.793 68.095 68.868 0.034 0.000 0.863 22 T HN 0.703 nan 8.240 nan 0.000 0.418 23 A N 1.234 124.078 122.820 0.041 0.000 1.927 23 A HA -0.122 4.197 4.320 -0.002 0.000 0.220 23 A C 2.311 179.921 177.584 0.044 0.000 1.185 23 A CA 1.646 53.709 52.037 0.044 0.000 0.639 23 A CB -1.071 17.959 19.000 0.050 0.000 0.820 23 A HN 0.536 nan 8.150 nan 0.000 0.451 24 L N -1.318 119.932 121.223 0.044 0.000 2.291 24 L HA -0.116 4.223 4.340 -0.002 0.000 0.214 24 L C 2.942 179.835 176.870 0.038 0.000 1.120 24 L CA 0.629 55.495 54.840 0.043 0.000 0.799 24 L CB -0.480 41.606 42.059 0.044 0.000 0.925 24 L HN 0.483 nan 8.230 nan 0.000 0.446 25 A N 0.314 123.156 122.820 0.035 0.000 1.854 25 A HA -0.034 4.285 4.320 -0.002 0.000 0.214 25 A C 2.427 180.027 177.584 0.027 0.000 1.192 25 A CA 1.175 53.231 52.037 0.030 0.000 0.611 25 A CB -0.637 18.381 19.000 0.029 0.000 0.832 25 A HN 0.320 nan 8.150 nan 0.000 0.442 26 A N -1.318 121.519 122.820 0.028 0.000 2.272 26 A HA -0.090 4.228 4.320 -0.002 0.000 0.213 26 A C 1.717 179.316 177.584 0.026 0.000 1.183 26 A CA 1.365 53.417 52.037 0.026 0.000 0.719 26 A CB -0.273 18.743 19.000 0.027 0.000 0.771 26 A HN 0.463 nan 8.150 nan 0.000 0.484 27 Q N -1.765 118.052 119.800 0.028 0.000 2.217 27 Q HA 0.218 4.556 4.340 -0.002 0.000 0.217 27 Q C 0.943 176.955 176.000 0.019 0.000 0.844 27 Q CA 0.675 56.493 55.803 0.026 0.000 0.957 27 Q CB 0.453 29.211 28.738 0.034 0.000 1.127 27 Q HN 0.989 nan 8.270 nan 0.000 0.503 28 G N 1.131 109.941 108.800 0.018 0.000 2.204 28 G HA2 -0.190 3.768 3.960 -0.002 0.000 0.244 28 G HA3 -0.190 3.768 3.960 -0.002 0.000 0.244 28 G C -0.018 174.889 174.900 0.011 0.000 1.062 28 G CA 0.248 45.356 45.100 0.012 0.000 0.798 28 G HN 0.472 nan 8.290 nan 0.000 0.496 29 A N 0.149 122.980 122.820 0.019 0.000 2.331 29 A HA 0.667 4.986 4.320 -0.002 0.000 0.320 29 A C 0.041 177.640 177.584 0.024 0.000 1.138 29 A CA -0.561 51.489 52.037 0.021 0.000 0.790 29 A CB 0.935 19.954 19.000 0.032 0.000 1.206 29 A HN 0.225 nan 8.150 nan 0.000 0.470 30 D N 2.045 122.457 120.400 0.021 0.000 2.450 30 D HA 0.210 4.848 4.640 -0.002 0.000 0.247 30 D C 0.031 176.349 176.300 0.030 0.000 1.162 30 D CA 1.105 55.118 54.000 0.022 0.000 0.879 30 D CB 0.841 41.651 40.800 0.017 0.000 1.163 30 D HN 0.407 nan 8.370 nan 0.000 0.472 31 I N 1.181 121.771 120.570 0.034 0.000 2.577 31 I HA 0.273 4.442 4.170 -0.002 0.000 0.305 31 I C 0.010 176.153 176.117 0.043 0.000 0.986 31 I CA -0.999 60.325 61.300 0.040 0.000 1.189 31 I CB 1.985 40.012 38.000 0.045 0.000 1.355 31 I HN -0.039 nan 8.210 nan 0.000 0.476 32 V N 6.004 125.943 119.914 0.042 0.000 2.385 32 V HA 0.317 4.435 4.120 -0.002 0.000 0.277 32 V C 0.154 176.271 176.094 0.038 0.000 1.012 32 V CA -0.472 61.849 62.300 0.035 0.000 0.832 32 V CB 1.101 32.932 31.823 0.014 0.000 1.028 32 V HN 0.492 nan 8.190 nan 0.000 0.436 33 L N 3.176 124.449 121.223 0.084 0.000 2.475 33 L HA 0.503 4.842 4.340 -0.002 0.000 0.250 33 L C 0.296 177.173 176.870 0.011 0.000 1.224 33 L CA 0.172 55.083 54.840 0.119 0.000 0.821 33 L CB 0.661 42.882 42.059 0.271 0.000 1.141 33 L HN 0.752 nan 8.230 nan 0.000 0.494 34 N N -1.180 117.542 118.700 0.036 0.000 3.043 34 N HA 0.656 5.395 4.740 -0.002 0.000 0.243 34 N C -0.808 174.728 175.510 0.043 0.000 1.347 34 N CA 0.371 53.372 53.050 -0.083 0.000 0.896 34 N CB 1.842 40.280 38.487 -0.080 0.000 1.501 34 N HN 0.898 nan 8.380 nan 0.000 0.504 35 G N -0.945 107.865 108.800 0.018 0.000 2.302 35 G HA2 0.527 4.485 3.960 -0.002 0.000 0.276 35 G HA3 0.527 4.485 3.960 -0.002 0.000 0.276 35 G C -1.422 173.541 174.900 0.106 0.000 1.316 35 G CA -0.092 45.052 45.100 0.074 0.000 0.988 35 G HN 1.377 nan 8.290 nan 0.000 0.479 59 Y N 0.438 120.743 120.300 0.008 0.000 2.512 59 Y HA 0.703 5.252 4.550 -0.002 0.000 0.348 59 Y C -1.386 174.518 175.900 0.007 0.000 0.990 59 Y CA -0.351 57.754 58.100 0.008 0.000 1.033 59 Y CB 2.000 40.465 38.460 0.008 0.000 1.259 59 Y HN 0.547 nan 8.280 nan 0.000 0.461 60 D N 1.351 121.170 120.400 -0.968 0.000 2.610 60 D HA 0.552 5.190 4.640 -0.002 0.000 0.271 60 D C -0.426 175.278 176.300 -0.993 0.000 1.174 60 D CA -0.238 53.339 54.000 -0.706 0.000 0.949 60 D CB 2.384 42.988 40.800 -0.325 0.000 1.430 60 D HN 0.821 nan 8.370 nan 0.000 0.467 61 G N -0.616 107.911 108.800 -0.455 0.000 4.162 61 G HA2 0.416 4.375 3.960 -0.002 0.000 0.252 61 G HA3 0.416 4.375 3.960 -0.002 0.000 0.252 61 G C 0.272 175.098 174.900 -0.123 0.000 1.064 61 G CA 0.542 45.486 45.100 -0.258 0.000 0.850 61 G HN 0.612 nan 8.290 nan 0.000 0.454 62 A N 0.933 123.678 122.820 -0.125 0.000 2.608 62 A HA 0.235 4.554 4.320 -0.002 0.000 0.239 62 A C 0.220 177.769 177.584 -0.058 0.000 1.018 62 A CA 0.533 52.522 52.037 -0.080 0.000 0.766 62 A CB 0.138 19.090 19.000 -0.081 0.000 0.928 62 A HN 0.193 nan 8.150 nan 0.000 0.512 63 D N 2.538 122.913 120.400 -0.043 0.000 2.359 63 D HA 0.208 4.847 4.640 -0.002 0.000 0.250 63 D C 1.053 177.334 176.300 -0.032 0.000 1.264 63 D CA -0.008 53.975 54.000 -0.029 0.000 0.911 63 D CB 0.080 40.867 40.800 -0.022 0.000 1.056 63 D HN 0.451 nan 8.370 nan 0.000 0.499 64 L N 2.670 123.880 121.223 -0.023 0.000 2.450 64 L HA -0.150 4.188 4.340 -0.002 0.000 0.224 64 L C 2.190 179.059 176.870 -0.002 0.000 1.149 64 L CA 0.862 55.693 54.840 -0.015 0.000 0.816 64 L CB -0.484 41.573 42.059 -0.004 0.000 0.932 64 L HN 0.381 nan 8.230 nan 0.000 0.449 65 S N -1.048 114.649 115.700 -0.005 0.000 2.603 65 S HA -0.021 4.448 4.470 -0.002 0.000 0.229 65 S C 0.648 175.243 174.600 -0.008 0.000 0.972 65 S CA 0.140 58.343 58.200 0.003 0.000 0.935 65 S CB -0.237 62.965 63.200 0.002 0.000 0.769 65 S HN 0.352 nan 8.310 nan 0.000 0.536 66 K N 0.679 121.054 120.400 -0.040 0.000 2.483 66 K HA 0.442 4.760 4.320 -0.002 0.000 0.256 66 K C 1.084 177.566 176.600 -0.195 0.000 0.961 66 K CA -0.326 55.908 56.287 -0.088 0.000 0.873 66 K CB 1.429 33.885 32.500 -0.073 0.000 1.107 66 K HN 0.117 nan 8.250 nan 0.000 0.432 67 G N 2.579 111.143 108.800 -0.393 0.000 2.517 67 G HA2 -0.294 3.664 3.960 -0.002 0.000 0.222 67 G HA3 -0.294 3.664 3.960 -0.002 0.000 0.222 67 G C 0.964 175.561 174.900 -0.504 0.000 1.109 67 G CA 1.091 45.594 45.100 -0.995 0.000 0.746 67 G HN 0.545 nan 8.290 nan 0.000 0.576 68 E N 0.978 121.009 120.200 -0.282 0.000 2.017 68 E HA 0.046 4.395 4.350 -0.002 0.000 0.193 68 E C 2.878 179.397 176.600 -0.135 0.000 0.997 68 E CA 1.280 57.578 56.400 -0.170 0.000 0.804 68 E CB -0.750 28.883 29.700 -0.112 0.000 0.757 68 E HN 0.335 nan 8.360 nan 0.000 0.448 69 A N 0.755 123.505 122.820 -0.115 0.000 1.865 69 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 69 A C 2.547 180.080 177.584 -0.086 0.000 1.191 69 A CA 1.849 53.834 52.037 -0.086 0.000 0.623 69 A CB -1.056 17.901 19.000 -0.071 0.000 0.826 69 A HN 0.127 nan 8.150 nan 0.000 0.444 70 V N 0.140 119.998 119.914 -0.093 0.000 2.231 70 V HA -0.361 3.757 4.120 -0.002 0.000 0.250 70 V C 2.637 178.692 176.094 -0.065 0.000 1.058 70 V CA 2.533 64.796 62.300 -0.062 0.000 1.022 70 V CB -0.923 30.886 31.823 -0.023 0.000 0.640 70 V HN 0.541 nan 8.190 nan 0.000 0.445 71 R N -0.080 120.362 120.500 -0.096 0.000 2.127 71 R HA -0.120 4.219 4.340 -0.002 0.000 0.238 71 R C 2.403 178.663 176.300 -0.066 0.000 1.134 71 R CA 1.347 57.393 56.100 -0.090 0.000 0.975 71 R CB -0.716 29.514 30.300 -0.116 0.000 0.865 71 R HN 0.652 nan 8.270 nan 0.000 0.447 72 G N 1.243 110.004 108.800 -0.065 0.000 2.404 72 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.214 72 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.214 72 G C 1.285 176.164 174.900 -0.035 0.000 1.189 72 G CA 0.241 45.313 45.100 -0.046 0.000 0.789 72 G HN 0.216 nan 8.290 nan 0.000 0.533 73 L N 1.073 122.268 121.223 -0.046 0.000 2.137 73 L HA -0.107 4.232 4.340 -0.002 0.000 0.213 73 L C 2.721 179.578 176.870 -0.022 0.000 1.085 73 L CA 1.513 56.325 54.840 -0.046 0.000 0.760 73 L CB -0.582 41.441 42.059 -0.060 0.000 0.893 73 L HN 0.101 nan 8.230 nan 0.000 0.434 74 V N -0.346 119.560 119.914 -0.013 0.000 2.255 74 V HA -0.226 3.893 4.120 -0.002 0.000 0.243 74 V C 2.253 178.385 176.094 0.063 0.000 1.038 74 V CA 1.995 64.305 62.300 0.017 0.000 1.008 74 V CB -0.731 31.088 31.823 -0.006 0.000 0.645 74 V HN 0.427 nan 8.190 nan 0.000 0.449 75 D N 0.135 120.572 120.400 0.062 0.000 2.218 75 D HA -0.161 4.478 4.640 -0.002 0.000 0.204 75 D C 1.854 178.192 176.300 0.063 0.000 0.976 75 D CA 1.327 55.400 54.000 0.123 0.000 0.853 75 D CB -0.358 40.489 40.800 0.079 0.000 0.939 75 D HN 0.570 nan 8.370 nan 0.000 0.481 76 N N 0.382 119.096 118.700 0.023 0.000 2.396 76 N HA -0.048 4.691 4.740 -0.002 0.000 0.180 76 N C 1.790 177.301 175.510 0.002 0.000 1.028 76 N CA 0.445 53.497 53.050 0.003 0.000 0.893 76 N CB 0.197 38.674 38.487 -0.016 0.000 0.967 76 N HN 0.076 nan 8.380 nan 0.000 0.440 77 A N 0.655 123.483 122.820 0.013 0.000 1.874 77 A HA -0.032 4.286 4.320 -0.002 0.000 0.214 77 A C 2.226 179.812 177.584 0.004 0.000 1.189 77 A CA 0.696 52.739 52.037 0.011 0.000 0.615 77 A CB -0.791 18.222 19.000 0.021 0.000 0.830 77 A HN 0.173 nan 8.150 nan 0.000 0.443 78 V N 0.185 120.102 119.914 0.004 0.000 2.759 78 V HA -0.156 3.963 4.120 -0.002 0.000 0.256 78 V C 2.919 178.974 176.094 -0.064 0.000 1.080 78 V CA 2.636 64.896 62.300 -0.066 0.000 1.101 78 V CB -0.948 30.745 31.823 -0.217 0.000 0.698 78 V HN 0.719 nan 8.190 nan 0.000 0.477 79 R N -0.611 119.871 120.500 -0.030 0.000 2.055 79 R HA -0.023 4.316 4.340 -0.002 0.000 0.228 79 R C 2.053 178.342 176.300 -0.019 0.000 1.143 79 R CA 1.685 57.771 56.100 -0.024 0.000 0.945 79 R CB -1.125 29.170 30.300 -0.009 0.000 0.841 79 R HN 0.696 nan 8.270 nan 0.000 0.429 80 Q N -0.741 119.053 119.800 -0.010 0.000 2.432 80 Q HA 0.216 4.555 4.340 -0.002 0.000 0.205 80 Q C 1.587 177.584 176.000 -0.004 0.000 0.945 80 Q CA 0.662 56.461 55.803 -0.005 0.000 0.924 80 Q CB 0.585 29.323 28.738 0.000 0.000 1.016 80 Q HN 0.393 nan 8.270 nan 0.000 0.503 81 M N -2.009 117.586 119.600 -0.007 0.000 2.367 81 M HA 0.184 4.663 4.480 -0.002 0.000 0.256 81 M C 1.083 177.374 176.300 -0.014 0.000 1.091 81 M CA 0.789 56.086 55.300 -0.005 0.000 1.049 81 M CB 1.208 33.810 32.600 0.003 0.000 1.406 81 M HN 0.347 nan 8.290 nan 0.000 0.498 82 G N 2.655 111.438 108.800 -0.028 0.000 2.268 82 G HA2 -0.287 3.671 3.960 -0.002 0.000 0.240 82 G HA3 -0.287 3.671 3.960 -0.002 0.000 0.240 82 G C 0.362 175.228 174.900 -0.057 0.000 1.010 82 G CA 0.577 45.654 45.100 -0.039 0.000 0.618 82 G HN 0.541 nan 8.290 nan 0.000 0.516 83 R N -1.455 119.017 120.500 -0.046 0.000 2.979 83 R HA 0.706 5.045 4.340 -0.002 0.000 0.286 83 R C -1.775 174.525 176.300 0.000 0.000 0.972 83 R CA -0.581 55.490 56.100 -0.049 0.000 0.828 83 R CB 0.412 30.695 30.300 -0.028 0.000 1.368 83 R HN 0.859 nan 8.270 nan 0.000 0.511 84 I N 0.828 121.420 120.570 0.036 0.000 2.571 84 I HA 0.382 4.551 4.170 -0.002 0.000 0.289 84 I C -0.951 175.229 176.117 0.106 0.000 1.115 84 I CA -0.614 60.729 61.300 0.073 0.000 1.045 84 I CB 2.227 40.285 38.000 0.096 0.000 1.238 84 I HN 0.819 nan 8.210 nan 0.000 0.424 85 D N 6.823 127.297 120.400 0.122 0.000 2.469 85 D HA 0.324 4.962 4.640 -0.002 0.000 0.240 85 D C -0.010 176.362 176.300 0.120 0.000 1.087 85 D CA 0.686 54.809 54.000 0.205 0.000 0.876 85 D CB 1.477 42.473 40.800 0.326 0.000 1.160 85 D HN 0.317 nan 8.370 nan 0.000 0.497 86 I N 2.063 122.683 120.570 0.084 0.000 2.468 86 I HA 0.208 4.377 4.170 -0.002 0.000 0.285 86 I C -1.289 174.844 176.117 0.027 0.000 1.039 86 I CA -0.833 60.492 61.300 0.041 0.000 1.074 86 I CB 2.609 40.643 38.000 0.056 0.000 1.228 86 I HN -0.208 nan 8.210 nan 0.000 0.436 87 L N 8.726 129.954 121.223 0.008 0.000 2.294 87 L HA 0.545 4.884 4.340 -0.002 0.000 0.283 87 L C -0.837 176.038 176.870 0.009 0.000 1.015 87 L CA -0.375 54.471 54.840 0.011 0.000 0.831 87 L CB 1.478 43.542 42.059 0.007 0.000 1.217 87 L HN 0.308 nan 8.230 nan 0.000 0.420 88 V N 5.499 125.422 119.914 0.016 0.000 2.311 88 V HA 0.423 4.542 4.120 -0.002 0.000 0.275 88 V C -0.198 175.907 176.094 0.018 0.000 1.022 88 V CA -0.707 61.604 62.300 0.017 0.000 0.830 88 V CB 0.992 32.829 31.823 0.023 0.000 1.012 88 V HN 0.696 nan 8.190 nan 0.000 0.452 89 N N 4.270 122.981 118.700 0.017 0.000 2.521 89 N HA 0.122 4.861 4.740 -0.002 0.000 0.236 89 N C 0.649 176.165 175.510 0.011 0.000 1.067 89 N CA -0.011 53.048 53.050 0.014 0.000 0.939 89 N CB 1.037 39.535 38.487 0.018 0.000 1.201 89 N HN 0.732 nan 8.380 nan 0.000 0.511 90 N N 1.299 120.008 118.700 0.016 0.000 2.273 90 N HA 0.050 4.789 4.740 -0.002 0.000 0.192 90 N C 0.007 175.532 175.510 0.025 0.000 1.132 90 N CA -0.279 52.785 53.050 0.022 0.000 0.887 90 N CB 0.404 38.911 38.487 0.034 0.000 1.048 90 N HN 0.430 nan 8.380 nan 0.000 0.490 91 A N -0.010 122.821 122.820 0.019 0.000 2.546 91 A HA 0.527 4.846 4.320 -0.002 0.000 0.243 91 A C 0.540 178.133 177.584 0.015 0.000 1.063 91 A CA 0.674 52.723 52.037 0.021 0.000 0.757 91 A CB -0.530 18.479 19.000 0.014 0.000 0.991 91 A HN 0.423 nan 8.150 nan 0.000 0.503 92 G N 1.208 110.031 108.800 0.038 0.000 2.633 92 G HA2 0.534 4.493 3.960 -0.002 0.000 0.299 92 G HA3 0.534 4.493 3.960 -0.002 0.000 0.299 92 G C -0.766 174.197 174.900 0.105 0.000 1.501 92 G CA -0.153 44.976 45.100 0.048 0.000 0.887 92 G HN 1.447 nan 8.290 nan 0.000 0.561 93 I N -1.580 119.060 120.570 0.118 0.000 3.023 93 I HA 0.962 5.131 4.170 -0.002 0.000 0.312 93 I C -0.652 175.607 176.117 0.236 0.000 1.056 93 I CA -1.324 60.061 61.300 0.142 0.000 1.033 93 I CB 2.467 40.522 38.000 0.091 0.000 1.233 93 I HN 0.526 nan 8.210 nan 0.000 0.462 94 Q N 1.840 121.748 119.800 0.181 0.000 2.423 94 Q HA 0.558 4.896 4.340 -0.002 0.000 0.278 94 Q C -1.734 174.382 176.000 0.194 0.000 1.097 94 Q CA -0.451 55.453 55.803 0.170 0.000 0.809 94 Q CB 1.718 30.438 28.738 -0.030 0.000 1.391 94 Q HN 0.838 nan 8.270 nan 0.000 0.428 95 H N -0.045 119.078 119.070 0.090 0.000 3.099 95 H HA 0.512 5.066 4.556 -0.002 0.000 0.342 95 H C -1.683 173.682 175.328 0.061 0.000 1.054 95 H CA -0.099 55.957 56.048 0.014 0.000 1.328 95 H CB 1.185 30.904 29.762 -0.071 0.000 1.876 95 H HN 0.750 nan 8.280 nan 0.000 0.495 96 T N 2.458 116.727 114.554 -0.475 0.000 2.859 96 T HA 0.927 5.275 4.350 -0.002 0.000 0.281 96 T C -0.386 174.047 174.700 -0.445 0.000 1.005 96 T CA -0.164 61.770 62.100 -0.278 0.000 1.025 96 T CB 1.573 70.354 68.868 -0.144 0.000 0.977 96 T HN 1.155 nan 8.240 nan 0.000 0.458 97 A N 2.649 125.400 122.820 -0.115 0.000 2.606 97 A HA 0.461 4.780 4.320 -0.002 0.000 0.303 97 A C -0.663 177.029 177.584 0.181 0.000 0.981 97 A CA -1.095 50.911 52.037 -0.052 0.000 0.742 97 A CB 0.208 19.072 19.000 -0.226 0.000 1.229 97 A HN 0.998 nan 8.150 nan 0.000 0.401 98 L N 2.769 124.061 121.223 0.114 0.000 2.516 98 L HA -0.005 4.334 4.340 -0.002 0.000 0.288 98 L C 1.830 178.819 176.870 0.199 0.000 1.246 98 L CA 0.168 55.082 54.840 0.125 0.000 0.844 98 L CB 0.142 42.244 42.059 0.072 0.000 1.106 98 L HN 0.802 nan 8.230 nan 0.000 0.509 99 I N 1.186 121.841 120.570 0.142 0.000 2.151 99 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 99 I C 2.345 178.531 176.117 0.114 0.000 1.080 99 I CA 1.480 62.850 61.300 0.116 0.000 1.339 99 I CB -0.324 37.685 38.000 0.015 0.000 1.039 99 I HN 0.812 nan 8.210 nan 0.000 0.409 100 E N 0.349 120.593 120.200 0.073 0.000 2.418 100 E HA -0.193 4.156 4.350 -0.002 0.000 0.197 100 E C 0.542 177.188 176.600 0.076 0.000 1.026 100 E CA 1.041 57.472 56.400 0.051 0.000 0.862 100 E CB -0.297 29.419 29.700 0.027 0.000 0.799 100 E HN 0.554 nan 8.360 nan 0.000 0.518 101 D N -0.096 120.372 120.400 0.114 0.000 2.407 101 D HA 0.059 4.698 4.640 -0.002 0.000 0.208 101 D C -0.367 176.020 176.300 0.145 0.000 1.083 101 D CA -0.270 53.788 54.000 0.098 0.000 0.844 101 D CB -0.205 40.633 40.800 0.063 0.000 0.967 101 D HN 0.046 nan 8.370 nan 0.000 0.506 102 F N 3.107 123.109 119.950 0.086 0.000 2.519 102 F HA 0.181 4.708 4.527 -0.001 0.000 0.375 102 F C -1.899 173.989 175.800 0.146 0.000 1.084 102 F CA -1.924 56.174 58.000 0.163 0.000 1.147 102 F CB 0.474 39.587 39.000 0.187 0.000 1.088 102 F HN -0.273 nan 8.300 nan 0.000 0.555 103 P HA 0.015 nan 4.420 nan 0.000 0.264 103 P C 0.721 178.175 177.300 0.258 0.000 1.193 103 P CA 0.305 63.480 63.100 0.124 0.000 0.763 103 P CB 0.699 32.387 31.700 -0.020 0.000 0.810 104 T N 1.441 116.107 114.554 0.185 0.000 2.849 104 T HA -0.164 4.185 4.350 -0.002 0.000 0.270 104 T C 1.284 176.121 174.700 0.228 0.000 1.066 104 T CA 1.509 63.728 62.100 0.198 0.000 1.130 104 T CB -0.277 68.641 68.868 0.084 0.000 0.864 104 T HN 0.491 nan 8.240 nan 0.000 0.481 105 E N 1.235 121.516 120.200 0.135 0.000 2.017 105 E HA -0.077 4.272 4.350 -0.002 0.000 0.193 105 E C 2.416 179.078 176.600 0.102 0.000 0.997 105 E CA 0.950 57.400 56.400 0.085 0.000 0.804 105 E CB -0.151 29.558 29.700 0.014 0.000 0.757 105 E HN 0.191 nan 8.360 nan 0.000 0.448 106 K N 0.371 120.808 120.400 0.061 0.000 2.009 106 K HA -0.157 4.162 4.320 -0.002 0.000 0.210 106 K C 1.906 178.711 176.600 0.341 0.000 1.049 106 K CA 1.112 57.425 56.287 0.043 0.000 0.929 106 K CB -0.896 31.401 32.500 -0.340 0.000 0.714 106 K HN 0.372 nan 8.250 nan 0.000 0.440 107 W N 3.075 124.630 121.300 0.424 0.000 2.304 107 W HA -0.268 4.390 4.660 -0.003 0.000 0.315 107 W C 1.009 177.605 176.519 0.128 0.000 1.233 107 W CA 1.896 59.426 57.345 0.308 0.000 1.261 107 W CB -0.295 29.273 29.460 0.179 0.000 1.150 107 W HN 0.151 nan 8.180 nan 0.000 0.494 108 D N 0.245 120.833 120.400 0.314 0.000 2.178 108 D HA -0.100 4.539 4.640 -0.002 0.000 0.202 108 D C 2.313 178.629 176.300 0.026 0.000 0.974 108 D CA 1.654 55.749 54.000 0.158 0.000 0.841 108 D CB -0.510 40.407 40.800 0.195 0.000 0.953 108 D HN 0.228 nan 8.370 nan 0.000 0.478 109 A N 1.129 123.974 122.820 0.042 0.000 1.854 109 A HA -0.080 4.238 4.320 -0.002 0.000 0.214 109 A C 2.349 179.919 177.584 -0.023 0.000 1.192 109 A CA 0.588 52.632 52.037 0.012 0.000 0.611 109 A CB -0.699 18.311 19.000 0.018 0.000 0.832 109 A HN 0.113 nan 8.150 nan 0.000 0.442 110 I N -0.824 119.733 120.570 -0.022 0.000 2.264 110 I HA -0.263 3.906 4.170 -0.002 0.000 0.248 110 I C 2.387 178.392 176.117 -0.187 0.000 1.111 110 I CA 1.062 62.328 61.300 -0.057 0.000 1.382 110 I CB -0.241 37.761 38.000 0.002 0.000 1.060 110 I HN 0.266 nan 8.210 nan 0.000 0.418 111 L N 0.522 121.568 121.223 -0.295 0.000 2.072 111 L HA -0.083 4.256 4.340 -0.002 0.000 0.205 111 L C 2.655 179.421 176.870 -0.173 0.000 1.079 111 L CA 1.945 56.591 54.840 -0.323 0.000 0.752 111 L CB -0.841 40.966 42.059 -0.420 0.000 0.906 111 L HN 0.174 nan 8.230 nan 0.000 0.436 112 A N -0.893 121.868 122.820 -0.099 0.000 1.873 112 A HA -0.242 4.077 4.320 -0.002 0.000 0.218 112 A C 2.203 179.772 177.584 -0.026 0.000 1.193 112 A CA 2.363 54.381 52.037 -0.031 0.000 0.629 112 A CB -0.873 18.129 19.000 0.003 0.000 0.826 112 A HN 0.361 nan 8.150 nan 0.000 0.447 113 L N -0.304 120.896 121.223 -0.039 0.000 2.116 113 L HA 0.049 4.387 4.340 -0.002 0.000 0.200 113 L C 1.753 178.583 176.870 -0.066 0.000 1.084 113 L CA 2.184 57.007 54.840 -0.030 0.000 0.766 113 L CB -0.985 41.067 42.059 -0.012 0.000 0.930 113 L HN 0.342 nan 8.230 nan 0.000 0.453 114 N N -0.765 117.876 118.700 -0.097 0.000 2.322 114 N HA -0.206 4.533 4.740 -0.002 0.000 0.189 114 N C 1.315 176.716 175.510 -0.182 0.000 1.012 114 N CA 1.893 54.850 53.050 -0.155 0.000 0.880 114 N CB -0.090 38.257 38.487 -0.234 0.000 0.967 114 N HN 0.369 nan 8.380 nan 0.000 0.439 115 L N -1.723 119.391 121.223 -0.182 0.000 2.691 115 L HA 0.288 4.627 4.340 -0.002 0.000 0.185 115 L C 1.658 178.383 176.870 -0.241 0.000 1.081 115 L CA 0.645 55.358 54.840 -0.212 0.000 0.865 115 L CB -0.628 41.291 42.059 -0.233 0.000 1.370 115 L HN -0.150 nan 8.230 nan 0.000 0.488 116 S N 0.706 116.286 115.700 -0.201 0.000 2.400 116 S HA -0.155 4.313 4.470 -0.002 0.000 0.232 116 S C 2.018 176.478 174.600 -0.232 0.000 1.025 116 S CA 1.256 59.320 58.200 -0.227 0.000 0.993 116 S CB -0.617 62.532 63.200 -0.084 0.000 0.808 116 S HN 0.596 nan 8.310 nan 0.000 0.478 117 A N 1.224 124.007 122.820 -0.061 0.000 1.940 117 A HA -0.063 4.256 4.320 -0.002 0.000 0.219 117 A C 2.313 179.862 177.584 -0.058 0.000 1.176 117 A CA 1.543 53.596 52.037 0.028 0.000 0.631 117 A CB -0.888 18.123 19.000 0.018 0.000 0.814 117 A HN 0.366 nan 8.150 nan 0.000 0.446 118 V N -1.041 118.797 119.914 -0.126 0.000 2.407 118 V HA -0.241 3.877 4.120 -0.002 0.000 0.248 118 V C 2.272 178.282 176.094 -0.141 0.000 1.055 118 V CA 2.082 64.325 62.300 -0.095 0.000 1.049 118 V CB -0.999 30.768 31.823 -0.094 0.000 0.662 118 V HN 0.673 nan 8.190 nan 0.000 0.455 119 F N 0.741 120.317 119.950 -0.623 0.000 2.163 119 F HA -0.108 4.417 4.527 -0.002 0.000 0.297 119 F C 2.494 178.151 175.800 -0.239 0.000 1.094 119 F CA 1.668 59.265 58.000 -0.671 0.000 1.290 119 F CB -0.573 37.902 39.000 -0.876 0.000 1.017 119 F HN 0.239 nan 8.300 nan 0.000 0.483 120 H N -0.066 118.761 119.070 -0.405 0.000 2.299 120 H HA 0.018 4.573 4.556 -0.002 0.000 0.302 120 H C 2.582 177.743 175.328 -0.279 0.000 1.078 120 H CA 1.299 57.081 56.048 -0.444 0.000 1.323 120 H CB -1.267 28.361 29.762 -0.223 0.000 1.381 120 H HN 0.399 nan 8.280 nan 0.000 0.498 121 G N 0.302 109.086 108.800 -0.028 0.000 2.491 121 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.218 121 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.218 121 G C 1.842 176.723 174.900 -0.032 0.000 1.180 121 G CA 1.845 46.931 45.100 -0.024 0.000 0.774 121 G HN 0.380 nan 8.290 nan 0.000 0.562 122 T N 1.618 116.183 114.554 0.018 0.000 2.788 122 T HA 0.013 4.362 4.350 -0.002 0.000 0.268 122 T C 2.782 177.471 174.700 -0.019 0.000 1.044 122 T CA 1.537 63.673 62.100 0.060 0.000 1.139 122 T CB -0.378 68.653 68.868 0.272 0.000 0.867 122 T HN 0.402 nan 8.240 nan 0.000 0.454 123 A N 1.210 123.962 122.820 -0.113 0.000 1.972 123 A HA 0.175 4.494 4.320 -0.002 0.000 0.219 123 A C 2.500 179.986 177.584 -0.164 0.000 1.169 123 A CA 1.711 53.640 52.037 -0.180 0.000 0.635 123 A CB -0.789 17.940 19.000 -0.452 0.000 0.810 123 A HN 0.515 nan 8.150 nan 0.000 0.446 124 A N -1.084 121.638 122.820 -0.164 0.000 2.123 124 A HA 0.475 4.794 4.320 -0.002 0.000 0.214 124 A C 2.159 179.596 177.584 -0.245 0.000 1.152 124 A CA 1.300 53.223 52.037 -0.189 0.000 0.728 124 A CB -0.415 18.503 19.000 -0.137 0.000 0.814 124 A HN 0.878 nan 8.150 nan 0.000 0.464 125 A N -0.549 122.181 122.820 -0.149 0.000 2.044 125 A HA 0.311 4.629 4.320 -0.002 0.000 0.213 125 A C 1.939 179.466 177.584 -0.095 0.000 1.169 125 A CA 0.426 52.401 52.037 -0.103 0.000 0.724 125 A CB -0.325 18.657 19.000 -0.029 0.000 0.840 125 A HN 0.389 nan 8.150 nan 0.000 0.463 126 L N 0.491 121.654 121.223 -0.099 0.000 2.017 126 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 126 L C -0.196 176.640 176.870 -0.058 0.000 1.073 126 L CA 1.749 56.547 54.840 -0.070 0.000 0.745 126 L CB -1.387 40.635 42.059 -0.061 0.000 0.894 126 L HN 0.283 nan 8.230 nan 0.000 0.432 127 P HA -0.210 nan 4.420 nan 0.000 0.216 127 P C 1.112 178.446 177.300 0.056 0.000 1.150 127 P CA 1.781 64.850 63.100 -0.052 0.000 0.843 127 P CB -0.158 31.476 31.700 -0.110 0.000 0.787 128 H N -0.649 118.418 119.070 -0.005 0.000 2.276 128 H HA 0.032 4.586 4.556 -0.002 0.000 0.301 128 H C 2.490 177.824 175.328 0.011 0.000 1.073 128 H CA 1.186 57.236 56.048 0.004 0.000 1.311 128 H CB -0.424 29.341 29.762 0.004 0.000 1.379 128 H HN 0.007 nan 8.280 nan 0.000 0.494 129 M N 0.900 120.584 119.600 0.140 0.000 2.108 129 M HA -0.195 4.284 4.480 -0.002 0.000 0.261 129 M C 2.136 178.467 176.300 0.051 0.000 1.066 129 M CA 1.618 56.962 55.300 0.074 0.000 1.107 129 M CB -0.235 32.367 32.600 0.003 0.000 1.356 129 M HN 0.183 nan 8.290 nan 0.000 0.406 130 K N 0.301 120.719 120.400 0.030 0.000 2.103 130 K HA -0.190 4.128 4.320 -0.002 0.000 0.207 130 K C 2.091 178.714 176.600 0.038 0.000 1.048 130 K CA 1.322 57.620 56.287 0.019 0.000 0.930 130 K CB -0.234 32.269 32.500 0.005 0.000 0.716 130 K HN 0.297 nan 8.250 nan 0.000 0.444 131 K N 1.383 121.815 120.400 0.055 0.000 2.062 131 K HA -0.144 4.175 4.320 -0.002 0.000 0.205 131 K C 2.040 178.672 176.600 0.054 0.000 1.051 131 K CA 1.184 57.502 56.287 0.052 0.000 0.941 131 K CB 0.152 32.688 32.500 0.061 0.000 0.719 131 K HN 0.137 nan 8.250 nan 0.000 0.440 132 Q N -0.804 119.039 119.800 0.072 0.000 2.170 132 Q HA -0.070 4.268 4.340 -0.002 0.000 0.203 132 Q C 1.073 177.133 176.000 0.100 0.000 0.976 132 Q CA 1.139 56.992 55.803 0.084 0.000 0.858 132 Q CB 0.042 28.853 28.738 0.122 0.000 0.907 132 Q HN 0.645 nan 8.270 nan 0.000 0.433 133 G N 0.332 109.190 108.800 0.096 0.000 2.143 133 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.249 133 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.249 133 G C -0.364 174.640 174.900 0.173 0.000 0.981 133 G CA 0.306 45.464 45.100 0.096 0.000 0.665 133 G HN 0.317 nan 8.290 nan 0.000 0.528 134 F N -0.292 119.654 119.950 -0.005 0.000 2.654 134 F HA 0.674 5.200 4.527 -0.002 0.000 0.308 134 F C -0.029 175.766 175.800 -0.008 0.000 1.108 134 F CA 0.400 58.394 58.000 -0.011 0.000 0.957 134 F CB 1.825 40.818 39.000 -0.011 0.000 1.309 134 F HN 0.841 nan 8.300 nan 0.000 0.446 135 G N 3.537 111.715 108.800 -1.036 0.000 2.473 135 G HA2 0.503 4.462 3.960 -0.002 0.000 0.298 135 G HA3 0.503 4.462 3.960 -0.002 0.000 0.298 135 G C -2.420 172.076 174.900 -0.673 0.000 1.575 135 G CA -1.091 43.630 45.100 -0.632 0.000 0.846 135 G HN 0.556 nan 8.290 nan 0.000 0.585 136 R N 1.569 121.836 120.500 -0.389 0.000 2.625 136 R HA 0.308 4.647 4.340 -0.002 0.000 0.286 136 R C -0.604 175.616 176.300 -0.133 0.000 1.406 136 R CA -0.576 55.367 56.100 -0.261 0.000 1.052 136 R CB 1.273 31.452 30.300 -0.202 0.000 1.203 136 R HN 0.539 nan 8.270 nan 0.000 0.502 137 I N 4.573 125.071 120.570 -0.120 0.000 2.325 137 I HA 0.364 4.533 4.170 -0.002 0.000 0.291 137 I C 0.383 176.468 176.117 -0.053 0.000 1.019 137 I CA -0.326 60.934 61.300 -0.068 0.000 1.302 137 I CB 0.953 38.915 38.000 -0.064 0.000 1.401 137 I HN 0.331 nan 8.210 nan 0.000 0.485 138 I N 6.675 127.229 120.570 -0.027 0.000 2.437 138 I HA 0.262 4.430 4.170 -0.002 0.000 0.279 138 I C -0.421 175.697 176.117 0.001 0.000 1.028 138 I CA -0.351 60.939 61.300 -0.016 0.000 1.142 138 I CB 0.715 38.709 38.000 -0.010 0.000 1.266 138 I HN 0.577 nan 8.210 nan 0.000 0.461 139 N N 6.586 125.289 118.700 0.004 0.000 2.472 139 N HA 0.370 5.108 4.740 -0.002 0.000 0.277 139 N C -0.578 174.932 175.510 -0.001 0.000 1.081 139 N CA -0.672 52.386 53.050 0.013 0.000 0.973 139 N CB 1.584 40.090 38.487 0.033 0.000 1.105 139 N HN 0.374 nan 8.380 nan 0.000 0.470 140 I N 2.734 123.303 120.570 -0.001 0.000 2.268 140 I HA 0.180 4.349 4.170 -0.002 0.000 0.290 140 I C 1.025 177.126 176.117 -0.025 0.000 1.125 140 I CA -0.066 61.232 61.300 -0.004 0.000 1.236 140 I CB -0.613 37.395 38.000 0.014 0.000 1.469 140 I HN 0.620 nan 8.210 nan 0.000 0.512 141 A N 4.859 127.652 122.820 -0.046 0.000 3.789 141 A HA 0.611 4.930 4.320 -0.002 0.000 0.163 141 A C 0.725 178.268 177.584 -0.069 0.000 1.580 141 A CA 0.461 52.447 52.037 -0.084 0.000 0.919 141 A CB 0.201 19.141 19.000 -0.100 0.000 1.117 141 A HN 0.604 nan 8.150 nan 0.000 0.453 142 S N -5.466 110.177 115.700 -0.096 0.000 2.688 142 S HA 0.419 4.887 4.470 -0.002 0.000 0.269 142 S C 0.290 174.735 174.600 -0.257 0.000 1.060 142 S CA 0.615 58.752 58.200 -0.106 0.000 0.844 142 S CB 0.173 63.431 63.200 0.096 0.000 1.095 142 S HN 1.788 nan 8.310 nan 0.000 0.466 143 A N 0.677 123.189 122.820 -0.513 0.000 2.121 143 A HA 0.063 4.382 4.320 -0.002 0.000 0.218 143 A C 1.183 178.399 177.584 -0.613 0.000 1.154 143 A CA 1.674 53.253 52.037 -0.762 0.000 0.679 143 A CB -1.063 16.996 19.000 -1.567 0.000 0.795 143 A HN 0.855 nan 8.150 nan 0.000 0.458 144 H N -1.345 117.549 119.070 -0.294 0.000 2.543 144 H HA 0.166 4.720 4.556 -0.003 0.000 0.269 144 H C 1.838 177.145 175.328 -0.034 0.000 1.005 144 H CA 0.202 56.218 56.048 -0.054 0.000 1.146 144 H CB 0.272 30.141 29.762 0.178 0.000 1.353 144 H HN 0.498 nan 8.280 nan 0.000 0.595 145 G N -0.710 107.986 108.800 -0.173 0.000 3.126 145 G HA2 0.093 4.051 3.960 -0.002 0.000 0.224 145 G HA3 0.093 4.051 3.960 -0.002 0.000 0.224 145 G C 0.950 175.322 174.900 -0.881 0.000 1.142 145 G CA -0.056 44.798 45.100 -0.411 0.000 0.759 145 G HN 0.274 nan 8.290 nan 0.000 0.550 146 L N -0.368 120.507 121.223 -0.580 0.000 2.694 146 L HA 0.299 4.638 4.340 -0.002 0.000 0.228 146 L C 0.703 177.505 176.870 -0.113 0.000 1.048 146 L CA 0.084 54.687 54.840 -0.394 0.000 0.887 146 L CB 0.597 42.514 42.059 -0.236 0.000 1.265 146 L HN 0.103 nan 8.230 nan 0.000 0.492 147 V N -3.193 116.721 119.914 0.001 0.000 3.119 147 V HA 0.977 5.096 4.120 -0.002 0.000 0.311 147 V C -0.700 175.598 176.094 0.341 0.000 1.259 147 V CA -0.607 61.799 62.300 0.177 0.000 1.067 147 V CB 1.522 33.415 31.823 0.116 0.000 1.123 147 V HN -0.022 nan 8.190 nan 0.000 0.463 148 A N -0.110 122.901 122.820 0.319 0.000 2.532 148 A HA 0.971 5.290 4.320 -0.002 0.000 0.290 148 A C -0.500 177.288 177.584 0.341 0.000 1.143 148 A CA -0.557 51.678 52.037 0.331 0.000 0.728 148 A CB 1.818 20.906 19.000 0.147 0.000 1.317 148 A HN 1.182 nan 8.150 nan 0.000 0.414 149 S N -0.420 115.414 115.700 0.225 0.000 2.541 149 S HA 0.689 5.158 4.470 -0.002 0.000 0.280 149 S C -0.053 174.587 174.600 0.067 0.000 1.112 149 S CA -0.044 58.275 58.200 0.198 0.000 0.925 149 S CB 1.715 65.111 63.200 0.326 0.000 1.067 149 S HN 1.661 nan 8.310 nan 0.000 0.479 150 A N 2.467 125.331 122.820 0.074 0.000 2.531 150 A HA 0.425 4.744 4.320 -0.002 0.000 0.236 150 A C 0.807 178.413 177.584 0.035 0.000 1.062 150 A CA 0.016 52.082 52.037 0.048 0.000 0.760 150 A CB -0.368 18.662 19.000 0.051 0.000 0.995 150 A HN 0.997 nan 8.150 nan 0.000 0.501 151 N N 0.059 118.787 118.700 0.046 0.000 2.829 151 N HA -0.134 4.605 4.740 -0.002 0.000 0.250 151 N C -0.267 175.299 175.510 0.094 0.000 1.090 151 N CA 1.630 54.725 53.050 0.075 0.000 0.781 151 N CB -1.021 37.492 38.487 0.045 0.000 1.124 151 N HN 0.826 nan 8.380 nan 0.000 0.559 152 K N -0.193 120.230 120.400 0.038 0.000 2.826 152 K HA 0.182 4.501 4.320 -0.002 0.000 0.206 152 K C 1.256 177.844 176.600 -0.020 0.000 1.116 152 K CA 0.432 56.730 56.287 0.018 0.000 1.045 152 K CB 0.572 32.966 32.500 -0.176 0.000 0.758 152 K HN 0.238 nan 8.250 nan 0.000 0.465 153 S N 0.589 116.255 115.700 -0.058 0.000 2.368 153 S HA -0.302 4.166 4.470 -0.002 0.000 0.226 153 S C 2.198 176.699 174.600 -0.165 0.000 1.044 153 S CA 1.532 59.675 58.200 -0.096 0.000 1.062 153 S CB -0.311 62.838 63.200 -0.084 0.000 0.931 153 S HN 0.380 nan 8.310 nan 0.000 0.440 154 A N 0.469 123.033 122.820 -0.427 0.000 1.898 154 A HA 0.022 4.340 4.320 -0.002 0.000 0.216 154 A C 2.088 179.460 177.584 -0.353 0.000 1.181 154 A CA 1.481 53.123 52.037 -0.660 0.000 0.620 154 A CB -1.114 17.522 19.000 -0.606 0.000 0.819 154 A HN 0.640 nan 8.150 nan 0.000 0.442 155 Y N 0.583 120.755 120.300 -0.213 0.000 2.133 155 Y HA -0.153 4.396 4.550 -0.002 0.000 0.287 155 Y C 2.401 178.221 175.900 -0.134 0.000 1.134 155 Y CA 1.980 59.995 58.100 -0.142 0.000 1.133 155 Y CB -0.360 38.049 38.460 -0.084 0.000 0.987 155 Y HN 0.056 nan 8.280 nan 0.000 0.502 156 V N 0.643 120.613 119.914 0.092 0.000 2.332 156 V HA -0.377 3.742 4.120 -0.002 0.000 0.248 156 V C 2.656 178.754 176.094 0.008 0.000 1.055 156 V CA 1.964 64.313 62.300 0.082 0.000 1.038 156 V CB -1.704 30.123 31.823 0.007 0.000 0.651 156 V HN 0.575 nan 8.190 nan 0.000 0.450 157 A N -0.122 122.626 122.820 -0.121 0.000 1.902 157 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 157 A C 2.401 179.891 177.584 -0.157 0.000 1.181 157 A CA 2.089 54.036 52.037 -0.149 0.000 0.623 157 A CB -0.731 18.177 19.000 -0.154 0.000 0.818 157 A HN 0.585 nan 8.150 nan 0.000 0.443 158 A N -0.593 122.067 122.820 -0.266 0.000 1.929 158 A HA -0.068 4.251 4.320 -0.002 0.000 0.216 158 A C 2.074 179.531 177.584 -0.212 0.000 1.176 158 A CA 1.614 53.487 52.037 -0.273 0.000 0.628 158 A CB -0.276 18.512 19.000 -0.355 0.000 0.816 158 A HN 0.317 nan 8.150 nan 0.000 0.444 159 K N -0.248 120.013 120.400 -0.232 0.000 2.026 159 K HA -0.150 4.169 4.320 -0.002 0.000 0.208 159 K C 1.796 178.359 176.600 -0.063 0.000 1.048 159 K CA 1.884 58.059 56.287 -0.186 0.000 0.929 159 K CB -0.798 31.584 32.500 -0.196 0.000 0.713 159 K HN 0.663 nan 8.250 nan 0.000 0.439 160 H N -0.250 118.757 119.070 -0.105 0.000 2.387 160 H HA -0.061 4.493 4.556 -0.003 0.000 0.299 160 H C 2.035 177.330 175.328 -0.056 0.000 1.099 160 H CA 1.668 57.679 56.048 -0.062 0.000 1.315 160 H CB -0.529 29.209 29.762 -0.041 0.000 1.380 160 H HN 0.397 nan 8.280 nan 0.000 0.513 161 G N -0.193 108.634 108.800 0.045 0.000 2.418 161 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 161 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 161 G C 1.835 176.743 174.900 0.013 0.000 1.158 161 G CA 1.173 46.272 45.100 -0.001 0.000 0.771 161 G HN 0.311 nan 8.290 nan 0.000 0.545 162 V N 0.599 120.499 119.914 -0.023 0.000 2.295 162 V HA -0.190 3.929 4.120 -0.002 0.000 0.246 162 V C 3.031 179.159 176.094 0.057 0.000 1.049 162 V CA 1.561 63.873 62.300 0.019 0.000 1.024 162 V CB -0.605 31.190 31.823 -0.047 0.000 0.648 162 V HN 0.246 nan 8.190 nan 0.000 0.447 163 V N 1.044 120.950 119.914 -0.013 0.000 2.282 163 V HA -0.255 3.863 4.120 -0.002 0.000 0.249 163 V C 2.629 178.722 176.094 -0.002 0.000 1.057 163 V CA 2.415 64.694 62.300 -0.035 0.000 1.032 163 V CB -1.482 30.279 31.823 -0.103 0.000 0.645 163 V HN 0.627 nan 8.190 nan 0.000 0.447 164 G N -1.307 107.509 108.800 0.027 0.000 2.402 164 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.216 164 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.216 164 G C 1.543 176.478 174.900 0.059 0.000 1.162 164 G CA 0.884 46.005 45.100 0.035 0.000 0.777 164 G HN 0.474 nan 8.290 nan 0.000 0.539 165 F N 2.279 122.200 119.950 -0.049 0.000 2.134 165 F HA -0.064 4.462 4.527 -0.001 0.000 0.299 165 F C 2.821 178.600 175.800 -0.034 0.000 1.097 165 F CA 1.960 59.935 58.000 -0.043 0.000 1.264 165 F CB -0.554 38.421 39.000 -0.041 0.000 1.001 165 F HN 0.103 nan 8.300 nan 0.000 0.479 166 T N 0.706 115.244 114.554 -0.027 0.000 2.720 166 T HA -0.222 4.126 4.350 -0.002 0.000 0.268 166 T C 1.960 176.561 174.700 -0.164 0.000 1.037 166 T CA 1.876 63.907 62.100 -0.115 0.000 1.144 166 T CB -0.259 68.588 68.868 -0.035 0.000 0.864 166 T HN 0.270 nan 8.240 nan 0.000 0.444 167 K N 0.539 120.871 120.400 -0.114 0.000 2.097 167 K HA -0.027 4.292 4.320 -0.002 0.000 0.206 167 K C 2.340 178.859 176.600 -0.135 0.000 1.049 167 K CA 0.941 57.166 56.287 -0.103 0.000 0.933 167 K CB -0.396 32.066 32.500 -0.064 0.000 0.717 167 K HN 0.186 nan 8.250 nan 0.000 0.442 168 V N 1.410 121.220 119.914 -0.174 0.000 2.358 168 V HA -0.224 3.894 4.120 -0.002 0.000 0.246 168 V C 2.144 178.094 176.094 -0.241 0.000 1.047 168 V CA 2.029 64.219 62.300 -0.185 0.000 1.035 168 V CB -0.721 30.991 31.823 -0.184 0.000 0.658 168 V HN 0.380 nan 8.190 nan 0.000 0.452 169 T N 0.654 114.984 114.554 -0.374 0.000 2.720 169 T HA -0.207 4.142 4.350 -0.002 0.000 0.268 169 T C 2.091 176.670 174.700 -0.202 0.000 1.037 169 T CA 1.763 63.657 62.100 -0.344 0.000 1.144 169 T CB -0.458 68.158 68.868 -0.421 0.000 0.864 169 T HN 0.583 nan 8.240 nan 0.000 0.444 170 A N 1.318 124.034 122.820 -0.172 0.000 1.877 170 A HA 0.018 4.336 4.320 -0.002 0.000 0.216 170 A C 2.315 179.838 177.584 -0.101 0.000 1.186 170 A CA 1.215 53.177 52.037 -0.124 0.000 0.620 170 A CB -0.890 18.047 19.000 -0.106 0.000 0.822 170 A HN 0.485 nan 8.150 nan 0.000 0.443 171 L N -0.758 120.407 121.223 -0.097 0.000 2.131 171 L HA -0.181 4.158 4.340 -0.002 0.000 0.210 171 L C 2.308 179.136 176.870 -0.069 0.000 1.092 171 L CA 1.433 56.229 54.840 -0.074 0.000 0.759 171 L CB -0.493 41.526 42.059 -0.067 0.000 0.903 171 L HN 0.481 nan 8.230 nan 0.000 0.435 172 E N -0.867 119.283 120.200 -0.085 0.000 2.435 172 E HA -0.078 4.271 4.350 -0.002 0.000 0.195 172 E C 1.559 178.120 176.600 -0.067 0.000 1.029 172 E CA 1.208 57.565 56.400 -0.071 0.000 0.865 172 E CB 0.247 29.901 29.700 -0.078 0.000 0.833 172 E HN 0.544 nan 8.360 nan 0.000 0.510 173 T N -2.602 111.905 114.554 -0.079 0.000 3.040 173 T HA 0.375 4.724 4.350 -0.002 0.000 0.266 173 T C 0.767 175.426 174.700 -0.068 0.000 1.005 173 T CA -0.150 61.905 62.100 -0.075 0.000 0.906 173 T CB 0.462 69.273 68.868 -0.095 0.000 1.082 173 T HN 0.055 nan 8.240 nan 0.000 0.531 174 A N 1.113 123.895 122.820 -0.063 0.000 2.580 174 A HA 0.476 4.795 4.320 -0.002 0.000 0.244 174 A C 1.763 179.322 177.584 -0.041 0.000 1.045 174 A CA 0.561 52.566 52.037 -0.054 0.000 0.761 174 A CB -1.248 17.724 19.000 -0.047 0.000 0.962 174 A HN 1.629 nan 8.150 nan 0.000 0.512 175 G N 1.666 110.443 108.800 -0.037 0.000 2.159 175 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.256 175 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.256 175 G C 0.504 175.392 174.900 -0.020 0.000 0.977 175 G CA 0.751 45.836 45.100 -0.024 0.000 0.652 175 G HN 0.859 nan 8.290 nan 0.000 0.531 176 Q N -0.821 118.961 119.800 -0.030 0.000 2.219 176 Q HA 0.420 4.758 4.340 -0.002 0.000 0.209 176 Q C 1.839 177.827 176.000 -0.019 0.000 0.854 176 Q CA 0.492 56.282 55.803 -0.021 0.000 0.960 176 Q CB 0.714 29.434 28.738 -0.029 0.000 1.116 176 Q HN 1.445 nan 8.270 nan 0.000 0.500 177 G N 1.207 109.989 108.800 -0.030 0.000 2.157 177 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.248 177 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.248 177 G C -0.113 174.684 174.900 -0.171 0.000 0.979 177 G CA -0.074 45.010 45.100 -0.025 0.000 0.650 177 G HN 0.235 nan 8.290 nan 0.000 0.529 178 I N 1.394 121.860 120.570 -0.173 0.000 2.474 178 I HA 0.690 4.858 4.170 -0.002 0.000 0.294 178 I C 0.434 176.433 176.117 -0.197 0.000 1.005 178 I CA -0.277 60.874 61.300 -0.248 0.000 1.113 178 I CB 2.279 40.169 38.000 -0.183 0.000 1.289 178 I HN 0.300 nan 8.210 nan 0.000 0.436 179 T N 2.104 116.525 114.554 -0.222 0.000 2.907 179 T HA 0.945 5.293 4.350 -0.002 0.000 0.292 179 T C -0.839 173.770 174.700 -0.152 0.000 1.043 179 T CA -0.878 61.123 62.100 -0.165 0.000 1.003 179 T CB 1.931 70.705 68.868 -0.158 0.000 1.084 179 T HN 0.801 nan 8.240 nan 0.000 0.483 180 A N 2.938 125.682 122.820 -0.126 0.000 2.353 180 A HA 0.796 5.115 4.320 -0.002 0.000 0.299 180 A C -0.695 176.835 177.584 -0.090 0.000 1.089 180 A CA -0.865 51.105 52.037 -0.112 0.000 0.736 180 A CB 0.831 19.752 19.000 -0.133 0.000 1.195 180 A HN 0.833 nan 8.150 nan 0.000 0.447 181 N N 0.143 118.801 118.700 -0.070 0.000 2.525 181 N HA 0.736 5.475 4.740 -0.002 0.000 0.270 181 N C -1.062 174.427 175.510 -0.035 0.000 1.321 181 N CA -0.407 52.612 53.050 -0.052 0.000 0.797 181 N CB 2.467 40.925 38.487 -0.048 0.000 1.529 181 N HN 0.825 nan 8.380 nan 0.000 0.491 182 A N 1.067 123.869 122.820 -0.030 0.000 2.330 182 A HA 0.641 4.959 4.320 -0.002 0.000 0.313 182 A C -0.426 177.142 177.584 -0.026 0.000 1.124 182 A CA -0.595 51.426 52.037 -0.027 0.000 0.774 182 A CB 0.411 19.389 19.000 -0.037 0.000 1.198 182 A HN 0.593 nan 8.150 nan 0.000 0.465 183 I N 1.676 122.237 120.570 -0.016 0.000 2.342 183 I HA 0.206 4.374 4.170 -0.002 0.000 0.291 183 I C -0.507 175.591 176.117 -0.033 0.000 1.010 183 I CA -0.227 61.068 61.300 -0.009 0.000 1.308 183 I CB 1.171 39.180 38.000 0.015 0.000 1.400 183 I HN 0.560 nan 8.210 nan 0.000 0.488 184 C N 7.877 127.144 119.300 -0.055 0.000 2.248 184 C HA 0.375 4.834 4.460 -0.002 0.000 0.320 184 C C -2.178 172.748 174.990 -0.108 0.000 1.065 184 C CA -1.600 57.355 59.018 -0.104 0.000 1.558 184 C CB -0.454 27.193 27.740 -0.155 0.000 1.787 184 C HN 0.466 nan 8.230 nan 0.000 0.426 185 P HA 0.356 nan 4.420 nan 0.000 0.274 185 P C 0.469 177.719 177.300 -0.083 0.000 1.237 185 P CA 0.470 63.554 63.100 -0.026 0.000 0.793 185 P CB 0.853 32.571 31.700 0.031 0.000 0.977 186 G N -0.244 108.591 108.800 0.059 0.000 2.849 186 G HA2 0.287 4.245 3.960 -0.002 0.000 0.174 186 G HA3 0.287 4.245 3.960 -0.002 0.000 0.174 186 G C -1.153 173.912 174.900 0.275 0.000 1.370 186 G CA -0.646 44.591 45.100 0.229 0.000 1.040 186 G HN 0.363 nan 8.290 nan 0.000 0.582 187 W N -0.354 121.088 121.300 0.238 0.000 2.223 187 W HA 0.467 5.126 4.660 -0.002 0.000 0.334 187 W C 0.235 176.879 176.519 0.208 0.000 1.334 187 W CA -0.247 57.175 57.345 0.129 0.000 1.246 187 W CB 0.336 29.671 29.460 -0.209 0.000 1.184 187 W HN 0.094 nan 8.180 nan 0.000 0.563 215 L N 0.273 121.351 121.223 -0.241 0.000 2.817 215 L HA 0.583 4.921 4.340 -0.002 0.000 0.248 215 L C 1.509 177.958 176.870 -0.702 0.000 1.133 215 L CA 0.981 55.631 54.840 -0.317 0.000 0.935 215 L CB -0.510 41.437 42.059 -0.186 0.000 1.266 215 L HN 0.651 nan 8.230 nan 0.000 0.535 216 L N -1.210 119.498 121.223 -0.857 0.000 2.693 216 L HA 0.288 4.626 4.340 -0.002 0.000 0.235 216 L C 2.430 178.895 176.870 -0.675 0.000 1.127 216 L CA 1.122 55.185 54.840 -1.295 0.000 0.914 216 L CB -0.136 41.018 42.059 -1.508 0.000 1.193 216 L HN 0.305 nan 8.230 nan 0.000 0.502 217 S N 0.581 116.022 115.700 -0.431 0.000 2.392 217 S HA -0.314 4.155 4.470 -0.002 0.000 0.232 217 S C 2.022 176.482 174.600 -0.233 0.000 1.041 217 S CA 2.175 60.213 58.200 -0.269 0.000 1.026 217 S CB -0.002 63.086 63.200 -0.187 0.000 0.845 217 S HN 0.651 nan 8.310 nan 0.000 0.465 218 E N -0.493 119.572 120.200 -0.225 0.000 2.072 218 E HA -0.121 4.228 4.350 -0.002 0.000 0.191 218 E C 1.745 178.201 176.600 -0.239 0.000 0.985 218 E CA 0.983 57.286 56.400 -0.161 0.000 0.801 218 E CB 0.053 29.706 29.700 -0.078 0.000 0.750 218 E HN 0.329 nan 8.360 nan 0.000 0.452 219 K N -0.225 119.971 120.400 -0.339 0.000 2.313 219 K HA 0.144 4.462 4.320 -0.002 0.000 0.197 219 K C 0.319 176.544 176.600 -0.624 0.000 1.061 219 K CA 0.324 56.155 56.287 -0.761 0.000 0.980 219 K CB 0.558 32.308 32.500 -1.251 0.000 0.888 219 K HN 0.084 nan 8.250 nan 0.000 0.502 220 Q N 1.765 121.348 119.800 -0.362 0.000 2.381 220 Q HA 0.163 4.502 4.340 -0.002 0.000 0.263 220 Q C -1.929 173.964 176.000 -0.179 0.000 1.030 220 Q CA -1.879 53.808 55.803 -0.194 0.000 0.772 220 Q CB 2.050 30.689 28.738 -0.165 0.000 1.232 220 Q HN -0.103 nan 8.270 nan 0.000 0.476 221 P HA -0.178 nan 4.420 nan 0.000 0.221 221 P C 1.041 178.299 177.300 -0.069 0.000 1.150 221 P CA 1.145 64.197 63.100 -0.079 0.000 0.800 221 P CB 0.399 32.076 31.700 -0.038 0.000 0.787 222 S N 0.362 116.030 115.700 -0.054 0.000 2.447 222 S HA -0.086 4.382 4.470 -0.002 0.000 0.233 222 S C 1.401 175.959 174.600 -0.070 0.000 1.006 222 S CA 0.500 58.675 58.200 -0.041 0.000 0.957 222 S CB -1.473 61.719 63.200 -0.013 0.000 0.773 222 S HN 0.119 nan 8.310 nan 0.000 0.507 223 L N -0.179 120.966 121.223 -0.130 0.000 3.843 223 L HA -0.220 4.119 4.340 -0.002 0.000 0.411 223 L C -0.497 176.296 176.870 -0.128 0.000 1.205 223 L CA 0.516 55.252 54.840 -0.172 0.000 0.945 223 L CB -2.286 39.701 42.059 -0.121 0.000 1.929 223 L HN 0.566 nan 8.230 nan 0.000 0.934 224 Q N -0.859 118.873 119.800 -0.113 0.000 2.331 224 Q HA 0.593 4.931 4.340 -0.002 0.000 0.272 224 Q C -0.640 175.359 176.000 -0.001 0.000 1.062 224 Q CA -0.847 54.956 55.803 0.001 0.000 0.806 224 Q CB 2.045 30.806 28.738 0.038 0.000 1.312 224 Q HN -0.004 nan 8.270 nan 0.000 0.431 225 F N 0.596 120.559 119.950 0.022 0.000 2.450 225 F HA 0.195 4.721 4.527 -0.002 0.000 0.339 225 F C 0.498 176.353 175.800 0.093 0.000 1.146 225 F CA -0.358 57.690 58.000 0.081 0.000 1.267 225 F CB 0.625 39.672 39.000 0.080 0.000 1.178 225 F HN 0.194 nan 8.300 nan 0.000 0.585 226 V N 1.163 121.263 119.914 0.310 0.000 2.644 226 V HA 0.412 4.531 4.120 -0.002 0.000 0.295 226 V C 0.157 176.378 176.094 0.211 0.000 1.053 226 V CA -0.598 61.829 62.300 0.212 0.000 0.987 226 V CB 1.639 33.572 31.823 0.183 0.000 1.006 226 V HN 0.897 nan 8.190 nan 0.000 0.472 227 T N 1.454 116.094 114.554 0.144 0.000 2.940 227 T HA 0.461 4.809 4.350 -0.002 0.000 0.288 227 T C -2.168 172.589 174.700 0.095 0.000 1.033 227 T CA -2.142 60.027 62.100 0.115 0.000 1.033 227 T CB 2.041 70.961 68.868 0.086 0.000 1.079 227 T HN 0.355 nan 8.240 nan 0.000 0.496 228 P HA -0.055 nan 4.420 nan 0.000 0.218 228 P C 1.465 178.802 177.300 0.062 0.000 1.148 228 P CA 0.838 63.980 63.100 0.071 0.000 0.822 228 P CB 0.184 31.921 31.700 0.061 0.000 0.784 229 E N -0.419 119.816 120.200 0.057 0.000 2.072 229 E HA -0.137 4.211 4.350 -0.002 0.000 0.190 229 E C 2.071 178.705 176.600 0.055 0.000 0.982 229 E CA 1.034 57.465 56.400 0.052 0.000 0.803 229 E CB -0.492 29.235 29.700 0.044 0.000 0.755 229 E HN 0.432 nan 8.360 nan 0.000 0.453 230 Q N 0.433 120.268 119.800 0.059 0.000 2.061 230 Q HA -0.103 4.235 4.340 -0.002 0.000 0.204 230 Q C 2.466 178.504 176.000 0.063 0.000 0.984 230 Q CA 1.114 56.951 55.803 0.057 0.000 0.846 230 Q CB -0.216 28.560 28.738 0.062 0.000 0.902 230 Q HN 0.249 nan 8.270 nan 0.000 0.421 231 L N -0.101 121.163 121.223 0.068 0.000 2.131 231 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 231 L C 2.389 179.300 176.870 0.068 0.000 1.092 231 L CA 1.043 55.924 54.840 0.068 0.000 0.759 231 L CB -0.796 41.304 42.059 0.069 0.000 0.903 231 L HN 0.347 nan 8.230 nan 0.000 0.435 232 G N -0.163 108.676 108.800 0.064 0.000 2.404 232 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.215 232 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.215 232 G C 1.608 176.551 174.900 0.072 0.000 1.174 232 G CA 0.685 45.822 45.100 0.062 0.000 0.780 232 G HN 0.461 nan 8.290 nan 0.000 0.537 233 G N 0.302 109.146 108.800 0.072 0.000 2.418 233 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.217 233 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.217 233 G C 1.852 176.828 174.900 0.125 0.000 1.158 233 G CA 1.787 46.938 45.100 0.085 0.000 0.771 233 G HN 0.381 nan 8.290 nan 0.000 0.545 234 T N 1.780 116.403 114.554 0.116 0.000 2.684 234 T HA -0.063 4.286 4.350 -0.002 0.000 0.267 234 T C 2.819 177.623 174.700 0.174 0.000 1.036 234 T CA 1.698 63.895 62.100 0.161 0.000 1.148 234 T CB -0.450 68.486 68.868 0.112 0.000 0.863 234 T HN 0.385 nan 8.240 nan 0.000 0.436 235 A N 0.989 123.874 122.820 0.108 0.000 1.902 235 A HA -0.064 4.254 4.320 -0.002 0.000 0.217 235 A C 2.613 180.240 177.584 0.072 0.000 1.181 235 A CA 1.488 53.569 52.037 0.073 0.000 0.623 235 A CB -1.081 17.953 19.000 0.056 0.000 0.818 235 A HN 0.357 nan 8.150 nan 0.000 0.443 236 V N -0.973 118.998 119.914 0.096 0.000 2.287 236 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 236 V C 2.295 178.458 176.094 0.115 0.000 1.053 236 V CA 2.263 64.620 62.300 0.095 0.000 1.027 236 V CB -1.038 30.846 31.823 0.101 0.000 0.646 236 V HN 0.654 nan 8.190 nan 0.000 0.447 237 F N 0.652 120.618 119.950 0.027 0.000 2.069 237 F HA -0.189 4.337 4.527 -0.002 0.000 0.298 237 F C 2.071 177.886 175.800 0.025 0.000 1.113 237 F CA 1.674 59.689 58.000 0.025 0.000 1.214 237 F CB -0.537 38.475 39.000 0.020 0.000 0.978 237 F HN 0.028 nan 8.300 nan 0.000 0.474 238 L N 0.020 121.105 121.223 -0.229 0.000 2.187 238 L HA -0.218 4.120 4.340 -0.002 0.000 0.213 238 L C 2.606 179.327 176.870 -0.248 0.000 1.100 238 L CA 1.167 55.812 54.840 -0.325 0.000 0.765 238 L CB -1.058 40.943 42.059 -0.097 0.000 0.904 238 L HN 0.325 nan 8.230 nan 0.000 0.437 239 A N -1.191 121.554 122.820 -0.125 0.000 2.123 239 A HA 0.046 4.365 4.320 -0.002 0.000 0.214 239 A C 1.419 178.989 177.584 -0.022 0.000 1.152 239 A CA 0.081 52.093 52.037 -0.041 0.000 0.728 239 A CB -0.165 18.851 19.000 0.027 0.000 0.814 239 A HN 0.315 nan 8.150 nan 0.000 0.464 240 S N 0.072 115.712 115.700 -0.099 0.000 2.560 240 S HA 0.004 4.473 4.470 -0.002 0.000 0.276 240 S C 0.679 175.248 174.600 -0.050 0.000 1.350 240 S CA 0.445 58.611 58.200 -0.056 0.000 1.024 240 S CB 0.597 63.766 63.200 -0.053 0.000 0.864 240 S HN 0.528 nan 8.310 nan 0.000 0.536 241 D N 0.680 121.085 120.400 0.009 0.000 2.347 241 D HA 0.094 4.732 4.640 -0.002 0.000 0.215 241 D C 1.693 177.994 176.300 0.001 0.000 0.976 241 D CA 0.748 54.766 54.000 0.029 0.000 0.884 241 D CB -0.071 40.749 40.800 0.034 0.000 0.915 241 D HN 0.583 nan 8.370 nan 0.000 0.526 242 A N 0.038 122.850 122.820 -0.012 0.000 2.119 242 A HA 0.237 4.555 4.320 -0.002 0.000 0.216 242 A C 1.928 179.473 177.584 -0.065 0.000 1.152 242 A CA 1.069 53.119 52.037 0.023 0.000 0.708 242 A CB -0.140 18.957 19.000 0.162 0.000 0.805 242 A HN 0.233 nan 8.150 nan 0.000 0.460 243 A N -0.721 121.955 122.820 -0.240 0.000 2.462 243 A HA 0.607 4.926 4.320 -0.002 0.000 0.261 243 A C 1.821 179.310 177.584 -0.158 0.000 1.323 243 A CA 0.792 52.644 52.037 -0.307 0.000 0.913 243 A CB -0.650 17.984 19.000 -0.609 0.000 1.028 243 A HN 0.753 nan 8.150 nan 0.000 0.511 244 A N -0.549 122.222 122.820 -0.081 0.000 1.940 244 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 244 A C 1.816 179.370 177.584 -0.051 0.000 1.176 244 A CA 1.476 53.486 52.037 -0.045 0.000 0.631 244 A CB -0.156 18.845 19.000 0.001 0.000 0.814 244 A HN 0.410 nan 8.150 nan 0.000 0.446 245 Q N -0.821 118.955 119.800 -0.040 0.000 2.220 245 Q HA 0.333 4.672 4.340 -0.002 0.000 0.205 245 Q C -0.339 175.639 176.000 -0.036 0.000 0.865 245 Q CA 0.131 55.915 55.803 -0.032 0.000 0.960 245 Q CB 0.309 29.040 28.738 -0.011 0.000 1.097 245 Q HN 0.685 nan 8.270 nan 0.000 0.493 246 I N 1.183 121.719 120.570 -0.058 0.000 2.282 246 I HA 0.188 4.357 4.170 -0.002 0.000 0.290 246 I C 0.005 176.079 176.117 -0.071 0.000 1.090 246 I CA -0.052 61.217 61.300 -0.051 0.000 1.231 246 I CB 0.887 38.849 38.000 -0.064 0.000 1.434 246 I HN -0.218 nan 8.210 nan 0.000 0.487 247 T N 3.232 117.751 114.554 -0.059 0.000 2.923 247 T HA 0.548 4.897 4.350 -0.002 0.000 0.311 247 T C 0.460 175.123 174.700 -0.062 0.000 1.183 247 T CA 0.327 62.384 62.100 -0.072 0.000 1.020 247 T CB 1.589 70.407 68.868 -0.083 0.000 1.165 247 T HN 0.846 nan 8.240 nan 0.000 0.482 248 G N 2.066 110.823 108.800 -0.071 0.000 2.143 248 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.248 248 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.248 248 G C 0.254 175.123 174.900 -0.053 0.000 0.991 248 G CA 0.752 45.811 45.100 -0.068 0.000 0.689 248 G HN 1.062 nan 8.290 nan 0.000 0.522 249 T N -0.773 113.754 114.554 -0.045 0.000 2.858 249 T HA 0.804 5.152 4.350 -0.002 0.000 0.285 249 T C 0.390 175.070 174.700 -0.033 0.000 1.052 249 T CA 0.823 62.902 62.100 -0.034 0.000 1.009 249 T CB 1.663 70.519 68.868 -0.019 0.000 1.241 249 T HN 1.022 nan 8.240 nan 0.000 0.542 250 T N -0.624 113.911 114.554 -0.031 0.000 2.918 250 T HA 0.750 5.099 4.350 -0.002 0.000 0.286 250 T C -0.997 173.694 174.700 -0.015 0.000 1.026 250 T CA -0.671 61.408 62.100 -0.035 0.000 1.031 250 T CB 1.375 70.206 68.868 -0.062 0.000 1.046 250 T HN 0.373 nan 8.240 nan 0.000 0.479 251 V N 2.377 122.286 119.914 -0.008 0.000 2.409 251 V HA 0.422 4.541 4.120 -0.002 0.000 0.290 251 V C -0.059 176.031 176.094 -0.006 0.000 1.017 251 V CA -0.801 61.507 62.300 0.014 0.000 0.841 251 V CB 1.546 33.401 31.823 0.054 0.000 1.003 251 V HN 1.091 nan 8.190 nan 0.000 0.426 252 S N 4.000 119.691 115.700 -0.015 0.000 2.465 252 S HA 0.448 4.916 4.470 -0.002 0.000 0.279 252 S C 0.002 174.603 174.600 0.002 0.000 1.201 252 S CA -0.399 57.784 58.200 -0.029 0.000 1.053 252 S CB 1.250 64.426 63.200 -0.041 0.000 0.953 252 S HN 0.482 nan 8.310 nan 0.000 0.488 253 V N 4.069 123.987 119.914 0.008 0.000 2.235 253 V HA 0.303 4.422 4.120 -0.002 0.000 0.266 253 V C -0.371 175.763 176.094 0.067 0.000 1.055 253 V CA -0.637 61.688 62.300 0.041 0.000 0.844 253 V CB 0.331 32.183 31.823 0.048 0.000 1.097 253 V HN 0.993 nan 8.190 nan 0.000 0.453 254 D N 1.116 121.574 120.400 0.095 0.000 2.651 254 D HA 0.240 4.879 4.640 -0.002 0.000 0.280 254 D C 1.282 177.711 176.300 0.214 0.000 1.496 254 D CA 0.233 54.348 54.000 0.191 0.000 0.792 254 D CB 0.356 41.275 40.800 0.199 0.000 1.144 254 D HN 0.537 nan 8.370 nan 0.000 0.470 255 G N 0.346 109.223 108.800 0.128 0.000 2.321 255 G HA2 -0.006 3.952 3.960 -0.002 0.000 0.287 255 G HA3 -0.006 3.952 3.960 -0.002 0.000 0.287 255 G C 1.237 176.191 174.900 0.089 0.000 1.018 255 G CA 0.554 45.707 45.100 0.088 0.000 0.855 255 G HN 1.524 nan 8.290 nan 0.000 0.507 256 G N -2.458 106.412 108.800 0.116 0.000 2.141 256 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.231 256 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.231 256 G C 1.164 176.171 174.900 0.179 0.000 0.984 256 G CA 0.859 46.025 45.100 0.110 0.000 0.660 256 G HN 1.152 nan 8.290 nan 0.000 0.525 257 W N 2.044 123.352 121.300 0.014 0.000 2.311 257 W HA -0.197 4.462 4.660 -0.002 0.000 0.326 257 W C 2.335 178.859 176.519 0.009 0.000 1.239 257 W CA 3.498 60.855 57.345 0.020 0.000 1.258 257 W CB -1.155 28.314 29.460 0.014 0.000 1.165 257 W HN 0.646 nan 8.180 nan 0.000 0.466 258 T N -1.034 113.731 114.554 0.351 0.000 3.160 258 T HA 0.232 4.581 4.350 -0.002 0.000 0.257 258 T C 1.762 176.536 174.700 0.125 0.000 1.147 258 T CA 0.941 63.148 62.100 0.179 0.000 1.064 258 T CB -0.444 68.427 68.868 0.004 0.000 0.949 258 T HN 0.131 nan 8.240 nan 0.000 0.526 259 A N 1.950 124.842 122.820 0.120 0.000 2.119 259 A HA 0.220 4.539 4.320 -0.002 0.000 0.216 259 A C 1.467 179.093 177.584 0.071 0.000 1.152 259 A CA 0.062 52.145 52.037 0.076 0.000 0.708 259 A CB -0.278 18.759 19.000 0.062 0.000 0.805 259 A HN 0.792 nan 8.150 nan 0.000 0.460 260 R N 0.000 120.554 120.500 0.090 0.000 2.786 260 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 260 R CA 0.000 56.141 56.100 0.069 0.000 0.921 260 R CB 0.000 30.329 30.300 0.048 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535