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 3gd1_1_C DATA FIRST_RESID 3 DATA SEQUENCE DKGTRVFKKA SPNGKLTVYL GKRDFVDHID LVEPVDGVVL VDPEYLKERR DATA SEQUENCE VYVTLTCAFR YGRXXXXXXX LTFRKDLFVA NVQSFPPAXX XKKPLTRLQE DATA SEQUENCE RLIKKLGEHA YPFTFEIPPN LPCSVTLQPG PEDTGKACGV DYEVKAFCAE DATA SEQUENCE NLEEKIHKRN SVRLVIRKVQ YAPERPXXQP TAETTRQFLM SDKPLHLEAS DATA SEQUENCE LDKEIYYHGE PISVNVHVTN NTNKTVKKIK ISVRQYADIC LFNTAQYKCP DATA SEQUENCE VAMEEADDTV APSSTFCKVY TLTPFLANNR EKRGLALDGK LKHEDTNLAS DATA SEQUENCE STLLREGANR EILGIIVSYK VKVKLVVSRX XXXXXXASSD VAVELPFTLM DATA SEQUENCE HPKPXXXXXX XXXXXXXXXX XXXXXXXXXX XDDIVFEDFA R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.290 176.300 -0.017 0.000 2.045 3 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 3 D CB 0.000 nan 40.800 nan 0.000 0.688 4 K N -3.036 117.351 120.400 -0.021 0.000 10.138 4 K HA 0.537 4.859 4.320 0.003 0.000 1.138 4 K C 0.419 176.995 176.600 -0.040 0.000 2.546 4 K CA 0.926 57.195 56.287 -0.029 0.000 0.904 4 K CB -1.521 nan 32.500 nan 0.000 1.553 4 K HN 2.528 nan 8.250 nan 0.000 0.417 5 G N -0.363 108.404 108.800 -0.055 0.000 2.798 5 G HA2 0.876 4.837 3.960 0.003 0.000 0.286 5 G HA3 0.876 4.837 3.960 0.003 0.000 0.286 5 G C 0.321 175.157 174.900 -0.105 0.000 1.389 5 G CA 0.908 45.966 45.100 -0.070 0.000 0.894 5 G HN 2.221 nan 8.290 nan 0.000 0.488 6 T N -0.311 114.171 114.554 -0.121 0.000 2.738 6 T HA 0.179 4.531 4.350 0.003 0.000 0.277 6 T C 0.391 174.948 174.700 -0.238 0.000 0.981 6 T CA 0.006 62.012 62.100 -0.156 0.000 1.211 6 T CB -0.052 68.731 68.868 -0.142 0.000 0.932 6 T HN 0.486 nan 8.240 nan 0.000 0.522 7 R N 2.558 122.898 120.500 -0.267 0.000 2.340 7 R HA 0.495 4.837 4.340 0.003 0.000 0.300 7 R C -0.585 175.345 176.300 -0.617 0.000 1.069 7 R CA -0.725 55.128 56.100 -0.412 0.000 0.984 7 R CB 1.027 31.099 30.300 -0.379 0.000 1.003 7 R HN 0.498 nan 8.270 nan 0.000 0.459 8 V N 4.706 124.236 119.914 -0.640 0.000 2.540 8 V HA 0.370 4.491 4.120 0.003 0.000 0.302 8 V C -0.714 175.161 176.094 -0.365 0.000 1.035 8 V CA -0.759 61.242 62.300 -0.500 0.000 0.873 8 V CB 1.433 33.056 31.823 -0.334 0.000 0.992 8 V HN 0.486 nan 8.190 nan 0.000 0.428 9 F N 4.014 124.100 119.950 0.227 0.000 2.408 9 F HA 0.654 5.183 4.527 0.002 0.000 0.344 9 F C 0.420 176.380 175.800 0.267 0.000 1.112 9 F CA -0.777 57.389 58.000 0.278 0.000 1.096 9 F CB 1.222 40.433 39.000 0.352 0.000 1.129 9 F HN 0.464 nan 8.300 nan 0.000 0.486 10 K N 1.735 122.341 120.400 0.343 0.000 2.328 10 K HA 0.797 5.119 4.320 0.003 0.000 0.246 10 K C -1.438 175.185 176.600 0.039 0.000 0.955 10 K CA -1.187 55.084 56.287 -0.028 0.000 0.817 10 K CB 2.917 35.262 32.500 -0.258 0.000 1.208 10 K HN 0.596 nan 8.250 nan 0.000 0.432 11 K N 1.529 121.872 120.400 -0.095 0.000 2.635 11 K HA 0.390 4.712 4.320 0.003 0.000 0.266 11 K C -1.889 174.657 176.600 -0.090 0.000 1.033 11 K CA -0.459 55.813 56.287 -0.026 0.000 0.919 11 K CB 1.839 34.350 32.500 0.018 0.000 1.289 11 K HN 0.852 nan 8.250 nan 0.000 0.463 12 A N 2.462 125.238 122.820 -0.072 0.000 2.306 12 A HA 0.547 4.868 4.320 0.003 0.000 0.314 12 A C 0.154 177.714 177.584 -0.040 0.000 1.164 12 A CA -0.411 51.585 52.037 -0.068 0.000 0.822 12 A CB 0.833 19.792 19.000 -0.068 0.000 1.130 12 A HN 0.851 nan 8.150 nan 0.000 0.496 13 S N 2.599 118.277 115.700 -0.037 0.000 2.580 13 S HA 0.136 4.607 4.470 0.003 0.000 0.261 13 S C -1.730 172.852 174.600 -0.031 0.000 1.366 13 S CA -0.082 58.105 58.200 -0.022 0.000 0.996 13 S CB -0.299 62.894 63.200 -0.012 0.000 0.902 13 S HN 0.483 nan 8.310 nan 0.000 0.566 14 P HA -0.183 nan 4.420 nan 0.000 0.211 14 P C 1.149 178.417 177.300 -0.054 0.000 1.181 14 P CA 1.917 65.004 63.100 -0.023 0.000 0.929 14 P CB -0.432 31.265 31.700 -0.005 0.000 0.789 15 N N -0.959 117.689 118.700 -0.086 0.000 2.651 15 N HA -0.063 4.678 4.740 0.003 0.000 0.193 15 N C 1.288 176.693 175.510 -0.174 0.000 1.149 15 N CA 1.362 54.322 53.050 -0.151 0.000 0.933 15 N CB -1.453 36.877 38.487 -0.262 0.000 0.974 15 N HN 0.271 nan 8.380 nan 0.000 0.448 16 G N 0.114 108.839 108.800 -0.125 0.000 2.249 16 G HA2 -0.430 3.532 3.960 0.003 0.000 0.269 16 G HA3 -0.430 3.532 3.960 0.003 0.000 0.269 16 G C 0.620 175.441 174.900 -0.132 0.000 0.979 16 G CA 0.874 45.911 45.100 -0.105 0.000 0.644 16 G HN 0.574 nan 8.290 nan 0.000 0.546 17 K N -0.648 119.612 120.400 -0.234 0.000 2.665 17 K HA 0.431 4.753 4.320 0.003 0.000 0.214 17 K C -0.097 176.423 176.600 -0.134 0.000 1.032 17 K CA 0.158 56.296 56.287 -0.249 0.000 1.198 17 K CB 0.166 32.336 32.500 -0.549 0.000 0.941 17 K HN 0.379 nan 8.250 nan 0.000 0.491 18 L N -0.780 120.398 121.223 -0.075 0.000 2.705 18 L HA 0.258 4.600 4.340 0.003 0.000 0.260 18 L C -1.492 175.376 176.870 -0.003 0.000 0.921 18 L CA -0.035 54.802 54.840 -0.005 0.000 0.948 18 L CB 2.065 44.137 42.059 0.021 0.000 1.427 18 L HN -0.106 nan 8.230 nan 0.000 0.432 19 T N 3.269 117.847 114.554 0.040 0.000 2.906 19 T HA 0.887 5.238 4.350 0.003 0.000 0.295 19 T C -1.271 173.449 174.700 0.033 0.000 1.075 19 T CA -0.626 61.467 62.100 -0.010 0.000 1.005 19 T CB 2.244 71.113 68.868 0.002 0.000 1.136 19 T HN 0.407 nan 8.240 nan 0.000 0.498 20 V N 1.891 121.735 119.914 -0.118 0.000 2.760 20 V HA 0.539 4.661 4.120 0.003 0.000 0.309 20 V C -1.738 174.300 176.094 -0.094 0.000 1.077 20 V CA -0.919 61.411 62.300 0.051 0.000 0.910 20 V CB 1.689 33.536 31.823 0.040 0.000 1.008 20 V HN 0.843 nan 8.190 nan 0.000 0.424 21 Y N 4.476 124.943 120.300 0.279 0.000 2.376 21 Y HA 0.784 5.335 4.550 0.002 0.000 0.340 21 Y C -0.173 175.892 175.900 0.274 0.000 0.965 21 Y CA -0.800 57.467 58.100 0.278 0.000 1.078 21 Y CB 1.800 40.414 38.460 0.257 0.000 1.193 21 Y HN 0.383 nan 8.280 nan 0.000 0.452 22 L N 0.998 122.478 121.223 0.428 0.000 2.371 22 L HA 0.547 4.889 4.340 0.003 0.000 0.262 22 L C 1.165 178.233 176.870 0.329 0.000 1.006 22 L CA -0.845 54.232 54.840 0.395 0.000 0.818 22 L CB 2.357 44.717 42.059 0.502 0.000 1.354 22 L HN 0.893 nan 8.230 nan 0.000 0.415 23 G N 1.114 110.055 108.800 0.234 0.000 2.443 23 G HA2 -0.041 3.921 3.960 0.003 0.000 0.219 23 G HA3 -0.041 3.921 3.960 0.003 0.000 0.219 23 G C 0.321 175.308 174.900 0.145 0.000 1.131 23 G CA 0.628 45.786 45.100 0.096 0.000 0.775 23 G HN 0.658 nan 8.290 nan 0.000 0.547 24 K N -2.184 118.374 120.400 0.262 0.000 2.607 24 K HA 0.455 4.776 4.320 0.003 0.000 0.287 24 K C -0.003 176.631 176.600 0.058 0.000 0.996 24 K CA -0.999 55.454 56.287 0.275 0.000 0.876 24 K CB 1.077 33.484 32.500 -0.155 0.000 1.496 24 K HN -0.117 nan 8.250 nan 0.000 0.415 25 R N -0.012 120.375 120.500 -0.187 0.000 2.156 25 R HA 0.109 4.451 4.340 0.003 0.000 0.207 25 R C -0.465 175.800 176.300 -0.058 0.000 1.040 25 R CA 0.575 56.581 56.100 -0.158 0.000 1.013 25 R CB 0.135 30.017 30.300 -0.696 0.000 0.931 25 R HN 0.549 nan 8.270 nan 0.000 0.465 26 D N -0.141 120.123 120.400 -0.227 0.000 2.342 26 D HA 0.307 4.949 4.640 0.003 0.000 0.243 26 D C -0.886 175.206 176.300 -0.348 0.000 1.019 26 D CA -0.283 53.639 54.000 -0.128 0.000 0.864 26 D CB 1.598 42.334 40.800 -0.106 0.000 1.315 26 D HN -0.181 nan 8.370 nan 0.000 0.468 27 F N 0.346 120.254 119.950 -0.071 0.000 2.507 27 F HA 0.259 4.787 4.527 0.002 0.000 0.328 27 F C 0.189 175.927 175.800 -0.104 0.000 1.136 27 F CA -1.057 56.912 58.000 -0.052 0.000 0.930 27 F CB 1.608 40.592 39.000 -0.027 0.000 1.166 27 F HN -0.069 nan 8.300 nan 0.000 0.436 28 V N 2.686 122.625 119.914 0.043 0.000 2.614 28 V HA 0.077 4.199 4.120 0.003 0.000 0.291 28 V C 0.058 176.175 176.094 0.038 0.000 1.049 28 V CA -0.404 61.864 62.300 -0.052 0.000 1.038 28 V CB 1.070 32.790 31.823 -0.172 0.000 0.980 28 V HN 0.680 nan 8.190 nan 0.000 0.481 29 D N 2.986 123.374 120.400 -0.019 0.000 2.232 29 D HA 0.213 4.854 4.640 0.003 0.000 0.242 29 D C -0.408 175.904 176.300 0.020 0.000 1.093 29 D CA -0.442 53.587 54.000 0.048 0.000 0.845 29 D CB 0.871 41.683 40.800 0.021 0.000 1.124 29 D HN 0.669 nan 8.370 nan 0.000 0.467 30 H N 4.257 123.394 119.070 0.113 0.000 2.539 30 H HA 0.232 4.789 4.556 0.002 0.000 0.293 30 H C 0.725 176.104 175.328 0.085 0.000 1.156 30 H CA -0.286 55.853 56.048 0.153 0.000 1.012 30 H CB -0.140 29.713 29.762 0.153 0.000 1.600 30 H HN 0.433 nan 8.280 nan 0.000 0.538 31 I N -0.500 120.143 120.570 0.123 0.000 4.608 31 I HA -0.537 3.635 4.170 0.003 0.000 0.051 31 I C 2.027 178.188 176.117 0.073 0.000 0.619 31 I CA 2.259 63.602 61.300 0.072 0.000 0.844 31 I CB -0.760 37.273 38.000 0.054 0.000 0.772 31 I HN 0.518 nan 8.210 nan 0.000 0.161 32 D N 1.687 122.141 120.400 0.091 0.000 2.338 32 D HA 0.155 4.797 4.640 0.003 0.000 0.208 32 D C 0.691 177.030 176.300 0.065 0.000 0.997 32 D CA 0.748 54.786 54.000 0.064 0.000 0.880 32 D CB 0.329 41.161 40.800 0.052 0.000 0.980 32 D HN 0.442 nan 8.370 nan 0.000 0.509 33 L N 0.915 122.197 121.223 0.098 0.000 2.422 33 L HA 0.416 4.758 4.340 0.003 0.000 0.264 33 L C -1.083 175.871 176.870 0.141 0.000 0.984 33 L CA -1.156 53.733 54.840 0.082 0.000 0.819 33 L CB 3.113 45.194 42.059 0.038 0.000 1.330 33 L HN -0.269 nan 8.230 nan 0.000 0.410 34 V N 1.014 120.990 119.914 0.104 0.000 2.417 34 V HA 0.261 4.383 4.120 0.003 0.000 0.291 34 V C -0.008 176.167 176.094 0.135 0.000 1.024 34 V CA -0.975 61.402 62.300 0.127 0.000 0.861 34 V CB 1.377 33.231 31.823 0.053 0.000 0.985 34 V HN 0.699 nan 8.190 nan 0.000 0.436 35 E N 5.074 125.397 120.200 0.205 0.000 2.708 35 E HA 0.004 4.355 4.350 0.003 0.000 0.260 35 E C -2.348 174.376 176.600 0.207 0.000 0.937 35 E CA -0.826 55.701 56.400 0.212 0.000 0.953 35 E CB 0.032 29.897 29.700 0.275 0.000 0.915 35 E HN 0.472 nan 8.360 nan 0.000 0.487 36 P HA 0.011 nan 4.420 nan 0.000 0.274 36 P C -0.785 176.607 177.300 0.154 0.000 1.231 36 P CA -0.248 62.925 63.100 0.121 0.000 0.790 36 P CB 0.621 32.374 31.700 0.089 0.000 0.951 37 V N 3.386 123.321 119.914 0.034 0.000 2.304 37 V HA 0.155 4.277 4.120 0.003 0.000 0.262 37 V C -0.074 176.065 176.094 0.075 0.000 1.061 37 V CA -0.254 62.029 62.300 -0.029 0.000 0.872 37 V CB 0.070 31.808 31.823 -0.141 0.000 1.077 37 V HN 0.580 nan 8.190 nan 0.000 0.480 38 D N 3.740 124.192 120.400 0.086 0.000 2.349 38 D HA 0.599 5.240 4.640 0.003 0.000 0.232 38 D C 0.138 176.302 176.300 -0.227 0.000 1.071 38 D CA -0.245 53.697 54.000 -0.096 0.000 0.832 38 D CB 2.216 43.010 40.800 -0.011 0.000 1.086 38 D HN 0.493 nan 8.370 nan 0.000 0.504 39 G N 0.332 108.682 108.800 -0.751 0.000 2.733 39 G HA2 0.590 4.551 3.960 0.003 0.000 0.288 39 G HA3 0.590 4.551 3.960 0.003 0.000 0.288 39 G C -1.267 173.343 174.900 -0.484 0.000 1.373 39 G CA -0.760 43.887 45.100 -0.755 0.000 0.895 39 G HN 0.385 nan 8.290 nan 0.000 0.479 40 V N -0.733 119.265 119.914 0.139 0.000 2.914 40 V HA 0.771 4.893 4.120 0.003 0.000 0.314 40 V C -0.779 175.668 176.094 0.588 0.000 1.084 40 V CA -0.860 61.629 62.300 0.315 0.000 0.963 40 V CB 2.003 33.927 31.823 0.170 0.000 1.025 40 V HN 0.807 nan 8.190 nan 0.000 0.432 41 V N 4.849 125.049 119.914 0.478 0.000 2.532 41 V HA 0.540 4.662 4.120 0.003 0.000 0.294 41 V C -1.074 175.209 176.094 0.316 0.000 1.036 41 V CA -0.530 62.013 62.300 0.405 0.000 0.876 41 V CB 1.499 33.496 31.823 0.289 0.000 1.012 41 V HN 0.764 nan 8.190 nan 0.000 0.432 42 L N 8.443 129.861 121.223 0.325 0.000 2.369 42 L HA 0.588 4.930 4.340 0.003 0.000 0.279 42 L C 0.275 177.236 176.870 0.152 0.000 1.108 42 L CA 0.699 55.674 54.840 0.225 0.000 0.852 42 L CB 1.256 43.487 42.059 0.287 0.000 1.169 42 L HN 0.700 nan 8.230 nan 0.000 0.452 43 V N 1.262 121.243 119.914 0.111 0.000 3.420 43 V HA 0.733 4.855 4.120 0.003 0.000 0.295 43 V C -0.780 175.283 176.094 -0.052 0.000 1.201 43 V CA -0.646 61.663 62.300 0.015 0.000 0.995 43 V CB 1.702 33.462 31.823 -0.105 0.000 1.244 43 V HN 0.771 nan 8.190 nan 0.000 0.466 44 D N -1.305 119.022 120.400 -0.122 0.000 2.319 44 D HA 0.470 5.112 4.640 0.003 0.000 0.237 44 D C -2.296 173.893 176.300 -0.186 0.000 1.353 44 D CA -1.274 52.615 54.000 -0.184 0.000 0.992 44 D CB 1.935 42.698 40.800 -0.061 0.000 1.368 44 D HN 0.209 nan 8.370 nan 0.000 0.564 45 P HA -0.211 nan 4.420 nan 0.000 0.218 45 P C 0.979 178.247 177.300 -0.054 0.000 1.150 45 P CA 1.029 64.022 63.100 -0.177 0.000 0.841 45 P CB 0.408 31.987 31.700 -0.201 0.000 0.784 46 E N -1.404 118.764 120.200 -0.053 0.000 2.002 46 E HA -0.250 4.102 4.350 0.003 0.000 0.205 46 E C 1.934 178.569 176.600 0.059 0.000 1.020 46 E CA 1.430 57.838 56.400 0.013 0.000 0.856 46 E CB -1.324 28.391 29.700 0.025 0.000 0.788 46 E HN 0.141 nan 8.360 nan 0.000 0.477 47 Y N 0.122 120.396 120.300 -0.042 0.000 2.102 47 Y HA -0.161 4.390 4.550 0.002 0.000 0.280 47 Y C 0.272 176.168 175.900 -0.008 0.000 1.178 47 Y CA 1.124 59.209 58.100 -0.025 0.000 1.146 47 Y CB -0.204 38.240 38.460 -0.026 0.000 0.968 47 Y HN 0.050 nan 8.280 nan 0.000 0.504 48 L N 2.184 123.443 121.223 0.059 0.000 2.462 48 L HA 0.076 4.417 4.340 0.003 0.000 0.283 48 L C 0.935 177.811 176.870 0.011 0.000 1.166 48 L CA 0.341 55.195 54.840 0.023 0.000 0.964 48 L CB 0.038 42.160 42.059 0.105 0.000 1.294 48 L HN 0.130 nan 8.230 nan 0.000 0.449 49 K N 1.745 122.118 120.400 -0.046 0.000 1.997 49 K HA 0.016 4.337 4.320 0.003 0.000 0.219 49 K C 0.877 177.487 176.600 0.018 0.000 1.023 49 K CA 1.141 57.417 56.287 -0.019 0.000 1.003 49 K CB 0.118 32.588 32.500 -0.049 0.000 0.842 49 K HN 0.486 nan 8.250 nan 0.000 0.445 50 E N 0.805 121.009 120.200 0.006 0.000 2.463 50 E HA 0.043 4.395 4.350 0.003 0.000 0.193 50 E C -0.275 176.345 176.600 0.033 0.000 1.041 50 E CA -0.128 56.282 56.400 0.017 0.000 0.879 50 E CB 0.566 30.268 29.700 0.004 0.000 0.997 50 E HN 0.153 nan 8.360 nan 0.000 0.478 51 R N 2.034 122.561 120.500 0.044 0.000 2.316 51 R HA 0.198 4.540 4.340 0.003 0.000 0.314 51 R C 0.487 176.873 176.300 0.143 0.000 1.069 51 R CA 0.010 56.162 56.100 0.087 0.000 0.959 51 R CB 0.800 31.134 30.300 0.056 0.000 0.987 51 R HN 0.023 nan 8.270 nan 0.000 0.446 52 R N 1.280 121.875 120.500 0.159 0.000 2.571 52 R HA 0.400 4.742 4.340 0.003 0.000 0.259 52 R C -0.336 176.088 176.300 0.207 0.000 1.226 52 R CA -0.708 55.447 56.100 0.091 0.000 1.157 52 R CB 0.444 30.640 30.300 -0.173 0.000 1.220 52 R HN 0.210 nan 8.270 nan 0.000 0.605 53 V N 1.397 121.354 119.914 0.071 0.000 2.488 53 V HA 0.311 4.433 4.120 0.003 0.000 0.293 53 V C -1.386 174.692 176.094 -0.025 0.000 1.027 53 V CA -0.839 61.553 62.300 0.154 0.000 0.862 53 V CB 0.781 32.694 31.823 0.151 0.000 1.008 53 V HN 0.518 nan 8.190 nan 0.000 0.428 54 Y N 2.895 123.166 120.300 -0.048 0.000 2.567 54 Y HA 0.838 5.389 4.550 0.002 0.000 0.333 54 Y C 0.073 175.632 175.900 -0.567 0.000 1.106 54 Y CA -1.404 56.575 58.100 -0.201 0.000 1.157 54 Y CB 1.918 40.374 38.460 -0.007 0.000 1.277 54 Y HN 0.355 nan 8.280 nan 0.000 0.490 55 V N 0.885 120.675 119.914 -0.207 0.000 2.735 55 V HA 0.714 4.836 4.120 0.003 0.000 0.310 55 V C -0.498 175.623 176.094 0.044 0.000 1.061 55 V CA -0.867 61.253 62.300 -0.301 0.000 0.913 55 V CB 2.012 33.551 31.823 -0.474 0.000 1.005 55 V HN 0.894 nan 8.190 nan 0.000 0.428 56 T N 1.936 116.430 114.554 -0.100 0.000 2.893 56 T HA 0.755 5.106 4.350 0.003 0.000 0.293 56 T C -1.301 173.170 174.700 -0.383 0.000 1.027 56 T CA -0.658 61.392 62.100 -0.084 0.000 0.988 56 T CB 1.736 70.566 68.868 -0.064 0.000 1.043 56 T HN 0.526 nan 8.240 nan 0.000 0.461 57 L N 3.013 123.868 121.223 -0.613 0.000 2.345 57 L HA 0.636 4.978 4.340 0.003 0.000 0.274 57 L C -0.521 176.141 176.870 -0.346 0.000 0.999 57 L CA 0.038 54.504 54.840 -0.623 0.000 0.849 57 L CB 1.312 42.751 42.059 -1.034 0.000 1.220 57 L HN 0.974 nan 8.230 nan 0.000 0.422 58 T N 2.976 117.392 114.554 -0.230 0.000 2.823 58 T HA 0.412 4.764 4.350 0.003 0.000 0.279 58 T C -0.814 173.757 174.700 -0.215 0.000 0.998 58 T CA -0.436 61.532 62.100 -0.220 0.000 0.994 58 T CB 1.266 70.031 68.868 -0.173 0.000 0.960 58 T HN 0.679 nan 8.240 nan 0.000 0.448 59 C N 3.499 122.645 119.300 -0.257 0.000 2.344 59 C HA 0.869 5.331 4.460 0.003 0.000 0.326 59 C C -0.260 174.586 174.990 -0.240 0.000 1.201 59 C CA -0.252 58.467 59.018 -0.499 0.000 1.410 59 C CB -1.585 25.744 27.740 -0.685 0.000 2.070 59 C HN 1.092 nan 8.230 nan 0.000 0.445 60 A N 5.186 127.901 122.820 -0.175 0.000 2.486 60 A HA 0.734 5.055 4.320 0.003 0.000 0.300 60 A C -1.168 176.450 177.584 0.057 0.000 1.048 60 A CA -0.453 51.558 52.037 -0.042 0.000 0.696 60 A CB 0.921 19.876 19.000 -0.074 0.000 1.278 60 A HN 1.121 nan 8.150 nan 0.000 0.405 61 F N 2.382 122.329 119.950 -0.006 0.000 2.412 61 F HA 0.674 5.203 4.527 0.003 0.000 0.348 61 F C 0.570 176.422 175.800 0.087 0.000 1.102 61 F CA -0.090 57.958 58.000 0.080 0.000 1.196 61 F CB 0.843 39.943 39.000 0.166 0.000 1.144 61 F HN 0.738 nan 8.300 nan 0.000 0.541 62 R N 3.785 123.945 120.500 -0.567 0.000 2.930 62 R HA 0.713 5.054 4.340 0.003 0.000 0.257 62 R C -2.148 173.844 176.300 -0.514 0.000 1.107 62 R CA -1.101 54.768 56.100 -0.384 0.000 0.999 62 R CB 1.081 31.253 30.300 -0.214 0.000 1.209 62 R HN 0.591 nan 8.270 nan 0.000 0.486 63 Y N -0.888 119.226 120.300 -0.310 0.000 2.262 63 Y HA 0.478 5.030 4.550 0.002 0.000 0.317 63 Y C -0.113 175.735 175.900 -0.086 0.000 1.230 63 Y CA 0.191 58.175 58.100 -0.193 0.000 1.166 63 Y CB 1.401 39.806 38.460 -0.092 0.000 1.254 63 Y HN 0.966 nan 8.280 nan 0.000 0.405 64 G N 4.631 113.525 108.800 0.156 0.000 2.340 64 G HA2 0.157 4.118 3.960 0.003 0.000 0.106 64 G HA3 0.157 4.118 3.960 0.003 0.000 0.106 64 G C -0.476 174.457 174.900 0.055 0.000 2.445 64 G CA -0.111 45.093 45.100 0.174 0.000 1.363 64 G HN 0.597 nan 8.290 nan 0.000 0.412 74 T N 1.353 115.912 114.554 0.008 0.000 3.023 74 T HA 0.433 4.784 4.350 0.003 0.000 0.253 74 T C -0.770 173.833 174.700 -0.161 0.000 1.038 74 T CA 0.600 62.702 62.100 0.004 0.000 0.962 74 T CB -0.186 68.757 68.868 0.125 0.000 1.018 74 T HN 0.402 nan 8.240 nan 0.000 0.521 75 F N 0.735 120.454 119.950 -0.384 0.000 2.728 75 F HA 0.446 4.974 4.527 0.002 0.000 0.315 75 F C -1.619 174.010 175.800 -0.285 0.000 1.096 75 F CA -1.004 56.681 58.000 -0.525 0.000 0.997 75 F CB 0.955 39.173 39.000 -1.303 0.000 1.252 75 F HN -0.290 nan 8.300 nan 0.000 0.458 76 R N 3.238 123.122 120.500 -1.027 0.000 2.869 76 R HA 0.742 5.083 4.340 0.003 0.000 0.263 76 R C -1.862 173.928 176.300 -0.851 0.000 1.066 76 R CA -1.356 54.357 56.100 -0.645 0.000 0.960 76 R CB 2.604 32.682 30.300 -0.370 0.000 1.221 76 R HN 0.699 nan 8.270 nan 0.000 0.474 77 K N 1.590 121.797 120.400 -0.321 0.000 2.487 77 K HA 0.101 4.422 4.320 0.003 0.000 0.307 77 K C -2.010 174.573 176.600 -0.028 0.000 1.160 77 K CA -0.506 55.689 56.287 -0.154 0.000 1.087 77 K CB 0.687 33.211 32.500 0.041 0.000 1.390 77 K HN 0.448 nan 8.250 nan 0.000 0.453 78 D N 5.489 125.852 120.400 -0.062 0.000 2.348 78 D HA 0.085 4.726 4.640 0.003 0.000 0.253 78 D C 1.073 177.374 176.300 0.001 0.000 1.161 78 D CA -0.354 53.615 54.000 -0.052 0.000 0.876 78 D CB 1.089 41.834 40.800 -0.092 0.000 1.160 78 D HN 0.343 nan 8.370 nan 0.000 0.459 79 L N 1.333 122.574 121.223 0.030 0.000 2.463 79 L HA 0.283 4.625 4.340 0.003 0.000 0.219 79 L C 0.240 177.210 176.870 0.167 0.000 1.088 79 L CA 0.460 55.349 54.840 0.081 0.000 0.849 79 L CB -0.870 41.237 42.059 0.080 0.000 1.012 79 L HN 0.341 nan 8.230 nan 0.000 0.468 80 F N -0.235 119.678 119.950 -0.063 0.000 2.654 80 F HA 0.579 5.107 4.527 0.003 0.000 0.314 80 F C -1.622 174.141 175.800 -0.063 0.000 1.116 80 F CA -1.128 56.845 58.000 -0.045 0.000 1.017 80 F CB 1.336 40.319 39.000 -0.028 0.000 1.285 80 F HN -0.366 nan 8.300 nan 0.000 0.448 81 V N 4.310 123.482 119.914 -1.236 0.000 2.777 81 V HA 0.932 5.053 4.120 0.003 0.000 0.306 81 V C -0.953 174.564 176.094 -0.961 0.000 1.112 81 V CA -0.338 61.378 62.300 -0.973 0.000 0.917 81 V CB 1.538 33.115 31.823 -0.410 0.000 1.018 81 V HN 1.173 nan 8.190 nan 0.000 0.426 82 A N 4.229 126.681 122.820 -0.614 0.000 2.449 82 A HA 0.935 5.256 4.320 0.003 0.000 0.302 82 A C -1.047 176.677 177.584 0.234 0.000 1.048 82 A CA -0.726 51.272 52.037 -0.066 0.000 0.708 82 A CB 1.633 20.819 19.000 0.310 0.000 1.274 82 A HN 0.737 nan 8.150 nan 0.000 0.410 83 N N 0.015 118.871 118.700 0.259 0.000 2.312 83 N HA 0.715 5.457 4.740 0.003 0.000 0.296 83 N C -0.961 174.672 175.510 0.204 0.000 1.193 83 N CA -0.333 52.885 53.050 0.280 0.000 0.773 83 N CB 2.390 40.984 38.487 0.178 0.000 1.435 83 N HN 1.029 nan 8.380 nan 0.000 0.484 84 V N -2.040 117.973 119.914 0.164 0.000 3.188 84 V HA 0.501 4.622 4.120 0.003 0.000 0.305 84 V C -0.935 175.202 176.094 0.071 0.000 1.232 84 V CA -0.937 61.387 62.300 0.040 0.000 1.043 84 V CB 2.303 34.043 31.823 -0.137 0.000 1.068 84 V HN 0.713 nan 8.190 nan 0.000 0.439 85 Q N 1.262 121.042 119.800 -0.033 0.000 2.788 85 Q HA 0.337 4.678 4.340 0.003 0.000 0.261 85 Q C 1.042 176.955 176.000 -0.144 0.000 1.029 85 Q CA 0.252 55.925 55.803 -0.216 0.000 0.848 85 Q CB 1.321 29.830 28.738 -0.382 0.000 1.185 85 Q HN 1.151 nan 8.270 nan 0.000 0.482 86 S N 2.581 118.256 115.700 -0.041 0.000 2.407 86 S HA -0.136 4.336 4.470 0.003 0.000 0.235 86 S C 0.264 174.894 174.600 0.050 0.000 1.036 86 S CA 0.849 59.097 58.200 0.080 0.000 1.013 86 S CB -0.153 63.166 63.200 0.197 0.000 0.820 86 S HN 0.577 nan 8.310 nan 0.000 0.476 87 F N 1.159 120.954 119.950 -0.257 0.000 2.615 87 F HA 0.556 5.085 4.527 0.002 0.000 0.312 87 F C -3.362 172.227 175.800 -0.351 0.000 1.119 87 F CA -2.398 55.349 58.000 -0.421 0.000 0.979 87 F CB 1.289 39.858 39.000 -0.719 0.000 1.266 87 F HN -0.228 nan 8.300 nan 0.000 0.444 88 P HA 0.204 nan 4.420 nan 0.000 0.267 88 P C -2.566 174.369 177.300 -0.609 0.000 1.209 88 P CA -0.864 61.342 63.100 -1.490 0.000 0.763 88 P CB 0.253 31.299 31.700 -1.090 0.000 0.816 89 P HA -0.053 nan 4.420 nan 0.000 0.235 89 P C -0.372 176.854 177.300 -0.123 0.000 1.080 89 P CA 1.180 64.207 63.100 -0.122 0.000 1.096 89 P CB -0.351 31.370 31.700 0.036 0.000 1.085 95 K N -0.190 120.209 120.400 -0.001 0.000 7.330 95 K HA -0.084 4.237 4.320 0.003 0.000 0.618 95 K C -2.395 174.204 176.600 -0.002 0.000 2.584 95 K CA 0.733 57.017 56.287 -0.005 0.000 1.988 95 K CB -0.876 31.616 32.500 -0.013 0.000 2.207 95 K HN 0.549 nan 8.250 nan 0.000 0.233 96 P HA 0.244 nan 4.420 nan 0.000 0.252 96 P C -0.634 176.663 177.300 -0.005 0.000 1.218 96 P CA -0.269 62.830 63.100 -0.003 0.000 0.807 96 P CB 0.362 32.060 31.700 -0.003 0.000 1.072 97 L N -1.240 119.978 121.223 -0.009 0.000 0.685 97 L HA -0.120 4.222 4.340 0.003 0.000 0.366 97 L C -0.233 176.627 176.870 -0.017 0.000 1.004 97 L CA 0.226 55.058 54.840 -0.013 0.000 1.217 97 L CB -1.445 40.610 42.059 -0.007 0.000 0.449 97 L HN -0.052 nan 8.230 nan 0.000 0.269 98 T N 4.937 119.477 114.554 -0.024 0.000 2.828 98 T HA 0.339 4.691 4.350 0.003 0.000 0.290 98 T C 1.503 176.189 174.700 -0.023 0.000 1.019 98 T CA 0.053 62.140 62.100 -0.022 0.000 1.031 98 T CB 0.923 69.776 68.868 -0.025 0.000 1.001 98 T HN 0.625 nan 8.240 nan 0.000 0.531 99 R N 0.270 120.757 120.500 -0.021 0.000 2.061 99 R HA -0.048 4.294 4.340 0.003 0.000 0.230 99 R C 2.421 178.700 176.300 -0.034 0.000 1.140 99 R CA 0.890 56.975 56.100 -0.026 0.000 0.940 99 R CB -0.844 29.441 30.300 -0.025 0.000 0.839 99 R HN 0.428 nan 8.270 nan 0.000 0.429 100 L N 1.633 122.835 121.223 -0.035 0.000 2.083 100 L HA -0.170 4.172 4.340 0.003 0.000 0.209 100 L C 2.203 179.046 176.870 -0.046 0.000 1.083 100 L CA 1.709 56.522 54.840 -0.046 0.000 0.752 100 L CB -0.568 41.466 42.059 -0.042 0.000 0.899 100 L HN 0.176 nan 8.230 nan 0.000 0.433 101 Q N -0.163 119.613 119.800 -0.040 0.000 2.014 101 Q HA -0.264 4.078 4.340 0.003 0.000 0.207 101 Q C 2.090 178.064 176.000 -0.044 0.000 0.993 101 Q CA 2.545 58.323 55.803 -0.043 0.000 0.850 101 Q CB -0.283 28.428 28.738 -0.046 0.000 0.916 101 Q HN 0.695 nan 8.270 nan 0.000 0.417 102 E N 0.342 120.518 120.200 -0.040 0.000 2.013 102 E HA -0.260 4.092 4.350 0.003 0.000 0.202 102 E C 2.059 178.628 176.600 -0.052 0.000 1.018 102 E CA 1.011 57.386 56.400 -0.042 0.000 0.834 102 E CB -0.353 29.327 29.700 -0.034 0.000 0.770 102 E HN 0.234 nan 8.360 nan 0.000 0.459 103 R N 0.832 121.302 120.500 -0.051 0.000 2.178 103 R HA -0.234 4.108 4.340 0.003 0.000 0.257 103 R C 2.336 178.596 176.300 -0.067 0.000 1.163 103 R CA 1.429 57.495 56.100 -0.057 0.000 0.981 103 R CB -0.309 29.955 30.300 -0.060 0.000 0.878 103 R HN 0.229 nan 8.270 nan 0.000 0.454 104 L N -0.063 121.115 121.223 -0.074 0.000 2.022 104 L HA -0.090 4.251 4.340 0.003 0.000 0.204 104 L C 2.488 179.297 176.870 -0.102 0.000 1.076 104 L CA 1.153 55.939 54.840 -0.090 0.000 0.749 104 L CB -0.325 41.680 42.059 -0.090 0.000 0.903 104 L HN 0.289 nan 8.230 nan 0.000 0.439 105 I N 0.133 120.645 120.570 -0.098 0.000 2.290 105 I HA -0.441 3.730 4.170 0.003 0.000 0.253 105 I C 2.477 178.521 176.117 -0.123 0.000 1.112 105 I CA 1.652 62.882 61.300 -0.117 0.000 1.377 105 I CB -0.034 37.908 38.000 -0.097 0.000 1.060 105 I HN 0.334 nan 8.210 nan 0.000 0.428 106 K N 1.336 121.680 120.400 -0.094 0.000 1.975 106 K HA -0.230 4.092 4.320 0.003 0.000 0.217 106 K C 1.416 177.967 176.600 -0.081 0.000 1.037 106 K CA 1.298 57.534 56.287 -0.084 0.000 0.971 106 K CB -0.301 32.161 32.500 -0.063 0.000 0.749 106 K HN 0.023 nan 8.250 nan 0.000 0.444 107 K N 1.251 121.614 120.400 -0.061 0.000 2.620 107 K HA -0.068 4.254 4.320 0.003 0.000 0.234 107 K C 0.265 176.837 176.600 -0.046 0.000 1.194 107 K CA 0.145 56.407 56.287 -0.041 0.000 1.186 107 K CB -0.162 32.328 32.500 -0.017 0.000 1.270 107 K HN 0.279 nan 8.250 nan 0.000 0.235 108 L N -1.025 120.148 121.223 -0.084 0.000 2.304 108 L HA 0.307 4.648 4.340 0.003 0.000 0.247 108 L C 0.061 176.865 176.870 -0.111 0.000 1.110 108 L CA 0.776 55.545 54.840 -0.117 0.000 1.249 108 L CB 0.981 42.927 42.059 -0.188 0.000 2.495 108 L HN 0.461 nan 8.230 nan 0.000 0.543 109 G N -0.131 108.591 108.800 -0.130 0.000 2.347 109 G HA2 0.092 4.054 3.960 0.003 0.000 0.321 109 G HA3 0.092 4.054 3.960 0.003 0.000 0.321 109 G C -0.213 174.546 174.900 -0.235 0.000 1.412 109 G CA 0.023 45.032 45.100 -0.151 0.000 0.990 109 G HN 0.243 nan 8.290 nan 0.000 0.637 110 E N -1.070 118.929 120.200 -0.334 0.000 2.358 110 E HA -0.032 4.319 4.350 0.003 0.000 0.195 110 E C 0.393 176.684 176.600 -0.514 0.000 1.010 110 E CA 0.594 56.749 56.400 -0.409 0.000 0.856 110 E CB -0.026 29.414 29.700 -0.433 0.000 0.795 110 E HN 0.469 nan 8.360 nan 0.000 0.504 111 H N 1.128 120.064 119.070 -0.224 0.000 2.704 111 H HA 0.493 5.051 4.556 0.002 0.000 0.315 111 H C -0.386 174.768 175.328 -0.290 0.000 1.117 111 H CA 0.199 56.123 56.048 -0.206 0.000 1.129 111 H CB 0.159 29.882 29.762 -0.065 0.000 1.439 111 H HN 0.219 nan 8.280 nan 0.000 0.528 112 A N 0.905 123.419 122.820 -0.509 0.000 2.343 112 A HA 0.650 4.972 4.320 0.003 0.000 0.316 112 A C -1.396 175.817 177.584 -0.619 0.000 1.104 112 A CA -0.558 51.284 52.037 -0.325 0.000 0.768 112 A CB 1.287 20.165 19.000 -0.204 0.000 1.213 112 A HN 0.199 nan 8.150 nan 0.000 0.456 113 Y N 1.849 122.209 120.300 0.101 0.000 2.534 113 Y HA 0.615 5.166 4.550 0.002 0.000 0.345 113 Y C -2.417 173.586 175.900 0.171 0.000 1.031 113 Y CA -2.231 55.950 58.100 0.134 0.000 1.022 113 Y CB 2.222 40.798 38.460 0.194 0.000 1.292 113 Y HN 0.529 nan 8.280 nan 0.000 0.459 114 P HA 0.477 nan 4.420 nan 0.000 0.280 114 P C -1.250 176.212 177.300 0.271 0.000 1.272 114 P CA -0.324 62.887 63.100 0.185 0.000 0.819 114 P CB 1.609 33.346 31.700 0.062 0.000 1.122 115 F N -3.302 116.674 119.950 0.043 0.000 2.635 115 F HA 0.643 5.171 4.527 0.002 0.000 0.314 115 F C -1.596 174.145 175.800 -0.099 0.000 1.119 115 F CA -0.632 57.333 58.000 -0.058 0.000 1.000 115 F CB 1.089 40.075 39.000 -0.023 0.000 1.278 115 F HN 0.086 nan 8.300 nan 0.000 0.446 116 T N 3.597 118.018 114.554 -0.221 0.000 2.893 116 T HA 0.723 5.074 4.350 0.003 0.000 0.293 116 T C -1.642 172.839 174.700 -0.364 0.000 1.027 116 T CA -0.512 61.448 62.100 -0.233 0.000 0.988 116 T CB 1.359 70.153 68.868 -0.124 0.000 1.043 116 T HN 0.495 nan 8.240 nan 0.000 0.461 117 F N 1.240 121.236 119.950 0.076 0.000 2.565 117 F HA 0.616 5.144 4.527 0.002 0.000 0.313 117 F C 0.220 176.047 175.800 0.045 0.000 1.091 117 F CA -0.993 57.068 58.000 0.102 0.000 0.915 117 F CB 2.102 41.183 39.000 0.135 0.000 1.208 117 F HN 0.344 nan 8.300 nan 0.000 0.453 118 E N 2.412 122.773 120.200 0.268 0.000 2.187 118 E HA 0.561 4.913 4.350 0.003 0.000 0.268 118 E C -1.065 175.578 176.600 0.071 0.000 0.896 118 E CA -0.328 56.147 56.400 0.126 0.000 0.766 118 E CB 1.499 31.250 29.700 0.085 0.000 1.142 118 E HN 0.389 nan 8.360 nan 0.000 0.408 119 I N 5.148 125.707 120.570 -0.018 0.000 2.321 119 I HA 0.304 4.476 4.170 0.003 0.000 0.291 119 I C -2.048 173.953 176.117 -0.194 0.000 0.998 119 I CA -2.416 58.790 61.300 -0.157 0.000 1.227 119 I CB 1.301 39.255 38.000 -0.077 0.000 1.368 119 I HN 0.284 nan 8.210 nan 0.000 0.466 120 P HA -0.022 nan 4.420 nan 0.000 0.258 120 P C -1.685 175.551 177.300 -0.107 0.000 1.172 120 P CA -0.739 62.228 63.100 -0.222 0.000 0.762 120 P CB 0.030 31.543 31.700 -0.313 0.000 0.764 121 P HA -0.262 nan 4.420 nan 0.000 0.218 121 P C 0.322 177.627 177.300 0.010 0.000 1.150 121 P CA 1.699 64.799 63.100 -0.000 0.000 0.841 121 P CB -0.047 31.662 31.700 0.015 0.000 0.784 122 N N -0.408 118.293 118.700 0.001 0.000 2.370 122 N HA 0.093 4.834 4.740 0.003 0.000 0.198 122 N C 0.755 176.285 175.510 0.033 0.000 1.156 122 N CA 0.126 53.187 53.050 0.018 0.000 0.839 122 N CB 0.103 38.599 38.487 0.015 0.000 0.989 122 N HN 0.304 nan 8.380 nan 0.000 0.468 123 L N 1.456 122.704 121.223 0.041 0.000 2.418 123 L HA 0.285 4.627 4.340 0.003 0.000 0.265 123 L C -2.005 174.953 176.870 0.146 0.000 1.143 123 L CA -1.613 53.286 54.840 0.098 0.000 0.809 123 L CB 0.436 42.578 42.059 0.137 0.000 1.124 123 L HN -0.227 nan 8.230 nan 0.000 0.456 124 P HA 0.080 nan 4.420 nan 0.000 0.271 124 P C -0.772 176.689 177.300 0.267 0.000 1.218 124 P CA -0.482 62.724 63.100 0.177 0.000 0.780 124 P CB 0.602 32.399 31.700 0.162 0.000 0.901 125 C N 1.239 120.658 119.300 0.198 0.000 2.480 125 C HA 0.242 4.703 4.460 0.003 0.000 0.358 125 C C 0.917 176.053 174.990 0.244 0.000 1.309 125 C CA -0.013 59.113 59.018 0.180 0.000 2.465 125 C CB 0.132 27.937 27.740 0.108 0.000 2.379 125 C HN 0.520 nan 8.230 nan 0.000 0.642 126 S N 0.575 116.393 115.700 0.197 0.000 2.525 126 S HA 0.365 4.837 4.470 0.003 0.000 0.285 126 S C -0.373 174.337 174.600 0.183 0.000 1.283 126 S CA -0.029 58.310 58.200 0.232 0.000 1.072 126 S CB 0.373 63.673 63.200 0.167 0.000 0.867 126 S HN 0.753 nan 8.310 nan 0.000 0.492 127 V N 3.764 123.784 119.914 0.177 0.000 3.000 127 V HA 0.837 4.958 4.120 0.003 0.000 0.300 127 V C -0.784 175.376 176.094 0.111 0.000 1.251 127 V CA -0.272 62.111 62.300 0.139 0.000 0.972 127 V CB 2.257 34.166 31.823 0.143 0.000 1.065 127 V HN 0.952 nan 8.190 nan 0.000 0.431 128 T N 4.216 118.811 114.554 0.069 0.000 2.933 128 T HA 0.680 5.031 4.350 0.003 0.000 0.305 128 T C -1.428 173.264 174.700 -0.014 0.000 1.092 128 T CA -0.568 61.547 62.100 0.024 0.000 1.008 128 T CB 1.506 70.385 68.868 0.019 0.000 1.102 128 T HN 1.326 nan 8.240 nan 0.000 0.469 129 L N 2.968 124.153 121.223 -0.063 0.000 2.262 129 L HA 0.609 4.951 4.340 0.003 0.000 0.288 129 L C -0.045 176.734 176.870 -0.151 0.000 1.035 129 L CA -0.277 54.486 54.840 -0.129 0.000 0.820 129 L CB 1.268 43.223 42.059 -0.175 0.000 1.204 129 L HN 0.832 nan 8.230 nan 0.000 0.424 130 Q N 7.721 127.441 119.800 -0.132 0.000 2.307 130 Q HA 0.515 4.856 4.340 0.003 0.000 0.259 130 Q C -2.516 173.402 176.000 -0.138 0.000 0.998 130 Q CA -1.250 54.488 55.803 -0.108 0.000 0.923 130 Q CB 1.066 29.763 28.738 -0.068 0.000 1.196 130 Q HN 0.460 nan 8.270 nan 0.000 0.416 131 P HA 0.642 nan 4.420 nan 0.000 0.340 131 P C -0.485 176.793 177.300 -0.037 0.000 1.136 131 P CA 0.077 63.123 63.100 -0.090 0.000 0.834 131 P CB 1.393 33.040 31.700 -0.089 0.000 1.354 132 G N 0.340 109.137 108.800 -0.005 0.000 2.562 132 G HA2 -0.163 3.799 3.960 0.003 0.000 0.250 132 G HA3 -0.163 3.799 3.960 0.003 0.000 0.250 132 G C -1.682 173.221 174.900 0.004 0.000 1.269 132 G CA 0.250 45.354 45.100 0.007 0.000 0.919 132 G HN 0.579 nan 8.290 nan 0.000 0.574 133 P HA 0.119 nan 4.420 nan 0.000 0.247 133 P C 0.887 178.194 177.300 0.012 0.000 1.225 133 P CA 1.135 64.237 63.100 0.004 0.000 0.768 133 P CB 0.235 31.936 31.700 0.002 0.000 1.020 134 E N 0.600 120.811 120.200 0.018 0.000 2.045 134 E HA -0.026 4.325 4.350 0.003 0.000 0.190 134 E C 0.827 177.448 176.600 0.034 0.000 0.968 134 E CA 0.830 57.245 56.400 0.025 0.000 0.813 134 E CB -0.622 29.094 29.700 0.027 0.000 0.780 134 E HN 0.275 nan 8.360 nan 0.000 0.455 135 D N 1.650 122.075 120.400 0.042 0.000 2.856 135 D HA -0.021 4.620 4.640 0.003 0.000 0.242 135 D C 1.156 177.485 176.300 0.048 0.000 1.226 135 D CA 0.192 54.227 54.000 0.058 0.000 0.855 135 D CB -0.009 40.839 40.800 0.080 0.000 1.065 135 D HN 0.059 nan 8.370 nan 0.000 0.462 136 T N -0.761 113.814 114.554 0.035 0.000 2.778 136 T HA -0.163 4.189 4.350 0.003 0.000 0.269 136 T C 1.862 176.581 174.700 0.032 0.000 1.050 136 T CA 1.856 63.969 62.100 0.022 0.000 1.137 136 T CB 0.014 68.894 68.868 0.020 0.000 0.860 136 T HN 0.355 nan 8.240 nan 0.000 0.468 137 G N -0.002 108.839 108.800 0.069 0.000 2.712 137 G HA2 0.027 3.989 3.960 0.003 0.000 0.212 137 G HA3 0.027 3.989 3.960 0.003 0.000 0.212 137 G C 1.293 176.297 174.900 0.173 0.000 1.142 137 G CA -0.038 45.132 45.100 0.116 0.000 0.789 137 G HN 0.489 nan 8.290 nan 0.000 0.535 138 K N 0.895 121.370 120.400 0.124 0.000 2.596 138 K HA 0.437 4.758 4.320 0.003 0.000 0.211 138 K C 0.439 176.920 176.600 -0.198 0.000 1.046 138 K CA -0.350 56.003 56.287 0.109 0.000 1.202 138 K CB 0.666 33.283 32.500 0.196 0.000 0.925 138 K HN 0.226 nan 8.250 nan 0.000 0.486 139 A N 0.820 123.494 122.820 -0.244 0.000 2.306 139 A HA 0.574 4.896 4.320 0.003 0.000 0.314 139 A C 0.122 177.439 177.584 -0.446 0.000 1.164 139 A CA -0.704 51.166 52.037 -0.278 0.000 0.822 139 A CB 0.238 19.152 19.000 -0.143 0.000 1.130 139 A HN 0.525 nan 8.150 nan 0.000 0.496 140 C N -0.485 118.582 119.300 -0.389 0.000 3.251 140 C HA 1.066 5.527 4.460 0.003 0.000 0.376 140 C C 0.279 175.130 174.990 -0.233 0.000 1.791 140 C CA -0.098 58.671 59.018 -0.415 0.000 1.163 140 C CB 0.992 28.372 27.740 -0.598 0.000 2.128 140 C HN 2.411 nan 8.230 nan 0.000 0.429 141 G N -1.015 107.624 108.800 -0.268 0.000 2.320 141 G HA2 0.533 4.494 3.960 0.003 0.000 0.297 141 G HA3 0.533 4.494 3.960 0.003 0.000 0.297 141 G C -2.250 172.688 174.900 0.063 0.000 1.344 141 G CA 0.097 45.183 45.100 -0.024 0.000 0.851 141 G HN 1.613 nan 8.290 nan 0.000 0.567 142 V N 1.785 121.805 119.914 0.177 0.000 2.378 142 V HA 0.543 4.664 4.120 0.003 0.000 0.288 142 V C -1.024 175.170 176.094 0.165 0.000 1.016 142 V CA -0.757 61.667 62.300 0.208 0.000 0.840 142 V CB 1.412 33.396 31.823 0.268 0.000 0.994 142 V HN 0.677 nan 8.190 nan 0.000 0.431 143 D N 2.838 123.288 120.400 0.083 0.000 2.374 143 D HA 0.542 5.184 4.640 0.003 0.000 0.239 143 D C -1.295 175.034 176.300 0.049 0.000 0.991 143 D CA -0.259 53.816 54.000 0.125 0.000 0.960 143 D CB 2.546 43.384 40.800 0.064 0.000 1.284 143 D HN 0.382 nan 8.370 nan 0.000 0.512 144 Y N 0.476 120.808 120.300 0.054 0.000 2.338 144 Y HA 0.254 4.806 4.550 0.002 0.000 0.333 144 Y C 0.145 176.055 175.900 0.016 0.000 0.968 144 Y CA -0.657 57.465 58.100 0.037 0.000 1.123 144 Y CB 1.854 40.344 38.460 0.050 0.000 1.165 144 Y HN 0.198 nan 8.280 nan 0.000 0.452 145 E N 3.103 123.347 120.200 0.072 0.000 2.224 145 E HA 0.619 4.970 4.350 0.003 0.000 0.265 145 E C -1.840 174.722 176.600 -0.063 0.000 0.878 145 E CA -0.776 55.632 56.400 0.012 0.000 0.759 145 E CB 1.617 31.309 29.700 -0.014 0.000 1.164 145 E HN 0.443 nan 8.360 nan 0.000 0.414 146 V N 4.949 124.812 119.914 -0.085 0.000 2.350 146 V HA 0.345 4.467 4.120 0.003 0.000 0.276 146 V C -0.037 175.961 176.094 -0.161 0.000 1.028 146 V CA -0.555 61.656 62.300 -0.148 0.000 0.860 146 V CB 1.060 32.840 31.823 -0.073 0.000 0.990 146 V HN 0.575 nan 8.190 nan 0.000 0.453 147 K N 3.478 123.765 120.400 -0.189 0.000 2.323 147 K HA 0.805 5.126 4.320 0.003 0.000 0.259 147 K C -0.636 175.757 176.600 -0.344 0.000 0.947 147 K CA -0.471 55.711 56.287 -0.175 0.000 0.819 147 K CB 1.742 34.208 32.500 -0.057 0.000 1.109 147 K HN 0.801 nan 8.250 nan 0.000 0.429 148 A N 4.319 126.954 122.820 -0.308 0.000 2.330 148 A HA 0.713 5.034 4.320 0.003 0.000 0.313 148 A C -1.205 176.259 177.584 -0.200 0.000 1.124 148 A CA -0.672 51.120 52.037 -0.408 0.000 0.774 148 A CB 0.186 19.008 19.000 -0.297 0.000 1.198 148 A HN 0.628 nan 8.150 nan 0.000 0.465 149 F N -0.722 119.262 119.950 0.057 0.000 2.650 149 F HA 0.683 5.211 4.527 0.002 0.000 0.320 149 F C -0.628 175.267 175.800 0.157 0.000 1.091 149 F CA -2.393 55.661 58.000 0.090 0.000 0.962 149 F CB 0.653 39.688 39.000 0.060 0.000 1.363 149 F HN 0.292 nan 8.300 nan 0.000 0.482 150 C N 2.935 122.528 119.300 0.488 0.000 2.125 150 C HA 0.875 5.337 4.460 0.003 0.000 0.355 150 C C 0.466 175.635 174.990 0.299 0.000 1.047 150 C CA -0.147 59.096 59.018 0.375 0.000 1.501 150 C CB -1.725 26.203 27.740 0.313 0.000 1.783 150 C HN 0.928 nan 8.230 nan 0.000 0.455 151 A N 2.270 125.304 122.820 0.357 0.000 2.387 151 A HA 0.694 5.016 4.320 0.003 0.000 0.298 151 A C 0.526 178.258 177.584 0.247 0.000 1.165 151 A CA -0.397 51.735 52.037 0.158 0.000 0.814 151 A CB 0.940 19.852 19.000 -0.148 0.000 1.357 151 A HN 0.669 nan 8.150 nan 0.000 0.443 152 E N 0.097 120.371 120.200 0.124 0.000 2.340 152 E HA 0.024 4.375 4.350 0.003 0.000 0.194 152 E C -0.328 176.382 176.600 0.184 0.000 0.996 152 E CA 0.494 56.974 56.400 0.133 0.000 0.869 152 E CB 0.152 29.883 29.700 0.052 0.000 0.835 152 E HN 0.674 nan 8.360 nan 0.000 0.493 153 N N 0.221 118.972 118.700 0.086 0.000 2.446 153 N HA 0.031 4.773 4.740 0.003 0.000 0.272 153 N C -0.272 175.024 175.510 -0.357 0.000 1.127 153 N CA -0.583 52.478 53.050 0.018 0.000 0.896 153 N CB 1.099 39.581 38.487 -0.007 0.000 1.658 153 N HN -0.082 nan 8.380 nan 0.000 0.483 154 L N -1.615 119.220 121.223 -0.647 0.000 2.801 154 L HA 0.427 4.768 4.340 0.003 0.000 0.250 154 L C 0.534 177.201 176.870 -0.338 0.000 1.222 154 L CA 0.695 55.124 54.840 -0.685 0.000 1.054 154 L CB -0.689 40.993 42.059 -0.628 0.000 1.330 154 L HN 0.528 nan 8.230 nan 0.000 0.426 155 E N -0.431 119.609 120.200 -0.266 0.000 2.541 155 E HA 0.140 4.492 4.350 0.003 0.000 0.219 155 E C 0.343 176.826 176.600 -0.195 0.000 0.922 155 E CA 0.036 56.327 56.400 -0.182 0.000 1.095 155 E CB 0.740 30.372 29.700 -0.114 0.000 1.112 155 E HN 0.763 nan 8.360 nan 0.000 0.516 156 E N 1.518 121.574 120.200 -0.239 0.000 2.410 156 E HA 0.055 4.407 4.350 0.003 0.000 0.255 156 E C -0.367 176.070 176.600 -0.271 0.000 1.194 156 E CA -0.070 56.197 56.400 -0.221 0.000 0.955 156 E CB 0.685 30.261 29.700 -0.207 0.000 0.988 156 E HN -0.189 nan 8.360 nan 0.000 0.461 157 K N 2.250 122.505 120.400 -0.241 0.000 2.258 157 K HA 0.275 4.597 4.320 0.003 0.000 0.284 157 K C -0.183 176.207 176.600 -0.351 0.000 1.051 157 K CA -0.309 55.818 56.287 -0.268 0.000 0.923 157 K CB 0.729 33.093 32.500 -0.228 0.000 1.046 157 K HN 0.388 nan 8.250 nan 0.000 0.474 158 I N 2.514 122.877 120.570 -0.345 0.000 2.882 158 I HA 0.037 4.208 4.170 0.003 0.000 0.286 158 I C 0.613 176.560 176.117 -0.283 0.000 1.139 158 I CA -0.232 60.881 61.300 -0.312 0.000 1.379 158 I CB 0.307 38.156 38.000 -0.251 0.000 1.410 158 I HN 0.382 nan 8.210 nan 0.000 0.594 159 H N 4.332 123.375 119.070 -0.046 0.000 2.481 159 H HA 0.258 4.816 4.556 0.003 0.000 0.333 159 H C 0.255 175.600 175.328 0.027 0.000 1.066 159 H CA -0.560 55.488 56.048 0.000 0.000 1.209 159 H CB 1.868 31.648 29.762 0.030 0.000 1.445 159 H HN 0.561 nan 8.280 nan 0.000 0.488 160 K N 2.277 122.756 120.400 0.132 0.000 2.020 160 K HA -0.186 4.135 4.320 0.003 0.000 0.212 160 K C 1.950 178.611 176.600 0.101 0.000 1.050 160 K CA 1.296 57.637 56.287 0.090 0.000 0.929 160 K CB 0.154 32.691 32.500 0.061 0.000 0.714 160 K HN 0.488 nan 8.250 nan 0.000 0.443 161 R N 1.328 121.893 120.500 0.109 0.000 2.171 161 R HA -0.157 4.185 4.340 0.003 0.000 0.232 161 R C 1.157 177.499 176.300 0.069 0.000 1.116 161 R CA 1.882 58.025 56.100 0.072 0.000 0.901 161 R CB -0.709 29.628 30.300 0.062 0.000 0.850 161 R HN 0.421 nan 8.270 nan 0.000 0.431 162 N N 0.666 119.445 118.700 0.131 0.000 3.250 162 N HA 0.016 4.757 4.740 0.003 0.000 0.307 162 N C -1.082 174.541 175.510 0.189 0.000 1.355 162 N CA 0.124 53.268 53.050 0.157 0.000 1.192 162 N CB 1.117 39.816 38.487 0.353 0.000 1.478 162 N HN 0.016 nan 8.380 nan 0.000 0.543 163 S N -0.409 115.375 115.700 0.139 0.000 2.542 163 S HA 0.474 4.946 4.470 0.003 0.000 0.276 163 S C -1.863 172.784 174.600 0.077 0.000 1.148 163 S CA -0.645 57.648 58.200 0.155 0.000 0.886 163 S CB 1.709 65.039 63.200 0.217 0.000 1.109 163 S HN 0.110 nan 8.310 nan 0.000 0.458 164 V N 4.851 124.788 119.914 0.038 0.000 2.876 164 V HA 0.862 4.983 4.120 0.003 0.000 0.312 164 V C -1.449 174.624 176.094 -0.036 0.000 1.085 164 V CA -0.772 61.525 62.300 -0.005 0.000 0.945 164 V CB 2.014 33.817 31.823 -0.032 0.000 1.017 164 V HN 1.038 nan 8.190 nan 0.000 0.428 165 R N 5.204 125.680 120.500 -0.041 0.000 2.686 165 R HA 0.820 5.162 4.340 0.003 0.000 0.286 165 R C -2.103 174.129 176.300 -0.114 0.000 0.969 165 R CA -0.912 55.148 56.100 -0.067 0.000 0.898 165 R CB 1.904 32.190 30.300 -0.023 0.000 1.183 165 R HN 0.441 nan 8.270 nan 0.000 0.456 166 L N 2.385 123.487 121.223 -0.202 0.000 2.349 166 L HA 0.335 4.676 4.340 0.003 0.000 0.278 166 L C -0.453 176.345 176.870 -0.121 0.000 0.996 166 L CA -0.833 53.761 54.840 -0.411 0.000 0.825 166 L CB 2.273 43.752 42.059 -0.968 0.000 1.243 166 L HN 0.576 nan 8.230 nan 0.000 0.412 167 V N 2.968 122.988 119.914 0.177 0.000 2.339 167 V HA 0.480 4.602 4.120 0.003 0.000 0.261 167 V C 0.323 176.650 176.094 0.388 0.000 1.058 167 V CA -0.636 61.801 62.300 0.228 0.000 0.897 167 V CB -0.277 31.640 31.823 0.156 0.000 1.052 167 V HN 0.639 nan 8.190 nan 0.000 0.480 168 I N 2.188 122.967 120.570 0.349 0.000 2.664 168 I HA 0.745 4.917 4.170 0.003 0.000 0.308 168 I C 0.068 176.335 176.117 0.251 0.000 0.984 168 I CA -1.044 60.503 61.300 0.412 0.000 1.213 168 I CB 1.412 39.705 38.000 0.488 0.000 1.379 168 I HN 0.467 nan 8.210 nan 0.000 0.501 169 R N 2.625 123.236 120.500 0.185 0.000 2.514 169 R HA 0.426 4.768 4.340 0.003 0.000 0.301 169 R C -0.865 175.405 176.300 -0.051 0.000 0.962 169 R CA -0.994 55.143 56.100 0.061 0.000 0.882 169 R CB 1.927 32.261 30.300 0.056 0.000 1.143 169 R HN 0.562 nan 8.270 nan 0.000 0.452 170 K N 3.024 123.219 120.400 -0.343 0.000 2.284 170 K HA 0.151 4.472 4.320 0.003 0.000 0.287 170 K C -0.176 176.357 176.600 -0.112 0.000 1.081 170 K CA -0.401 55.697 56.287 -0.316 0.000 0.910 170 K CB 0.772 32.892 32.500 -0.634 0.000 1.088 170 K HN 0.507 nan 8.250 nan 0.000 0.478 171 V N 1.716 121.568 119.914 -0.103 0.000 2.532 171 V HA 0.366 4.488 4.120 0.003 0.000 0.295 171 V C -0.576 175.476 176.094 -0.069 0.000 1.041 171 V CA -0.955 61.281 62.300 -0.106 0.000 0.926 171 V CB 1.546 33.084 31.823 -0.474 0.000 0.992 171 V HN 0.714 nan 8.190 nan 0.000 0.457 172 Q N 3.446 123.266 119.800 0.033 0.000 2.279 172 Q HA 0.442 4.784 4.340 0.003 0.000 0.256 172 Q C -1.388 174.663 176.000 0.085 0.000 0.937 172 Q CA -0.078 55.750 55.803 0.042 0.000 0.933 172 Q CB 1.060 29.828 28.738 0.051 0.000 1.189 172 Q HN 0.917 nan 8.270 nan 0.000 0.417 173 Y N 2.381 122.632 120.300 -0.082 0.000 2.446 173 Y HA 0.753 5.305 4.550 0.003 0.000 0.345 173 Y C -1.556 174.332 175.900 -0.020 0.000 0.984 173 Y CA -1.025 57.042 58.100 -0.054 0.000 1.058 173 Y CB 1.759 40.087 38.460 -0.220 0.000 1.220 173 Y HN 0.678 nan 8.280 nan 0.000 0.455 174 A N 8.004 130.162 122.820 -1.105 0.000 2.414 174 A HA 0.595 4.917 4.320 0.003 0.000 0.286 174 A C -3.107 173.958 177.584 -0.866 0.000 1.073 174 A CA -1.767 49.817 52.037 -0.755 0.000 0.727 174 A CB 1.100 19.878 19.000 -0.371 0.000 1.215 174 A HN 0.510 nan 8.150 nan 0.000 0.430 175 P HA 0.167 nan 4.420 nan 0.000 0.271 175 P C -0.392 176.906 177.300 -0.003 0.000 1.218 175 P CA 0.034 63.103 63.100 -0.052 0.000 0.780 175 P CB 0.965 32.750 31.700 0.142 0.000 0.901 176 E N 2.243 122.509 120.200 0.111 0.000 2.220 176 E HA 0.152 4.504 4.350 0.003 0.000 0.272 176 E C 0.393 177.004 176.600 0.018 0.000 1.099 176 E CA 0.022 56.449 56.400 0.045 0.000 0.907 176 E CB -0.590 29.165 29.700 0.092 0.000 1.022 176 E HN 0.385 nan 8.360 nan 0.000 0.428 177 R N 3.973 124.464 120.500 -0.015 0.000 3.710 177 R HA 0.469 4.811 4.340 0.003 0.000 0.201 177 R C -1.434 174.860 176.300 -0.010 0.000 1.641 177 R CA -0.115 55.980 56.100 -0.007 0.000 1.390 177 R CB -1.333 28.957 30.300 -0.015 0.000 1.341 177 R HN 0.700 nan 8.270 nan 0.000 0.728 182 P HA 0.355 nan 4.420 nan 0.000 0.282 182 P C -0.007 177.317 177.300 0.040 0.000 1.274 182 P CA 0.963 64.081 63.100 0.030 0.000 0.770 182 P CB 0.614 32.338 31.700 0.041 0.000 0.867 183 T N 1.021 115.597 114.554 0.037 0.000 2.934 183 T HA 0.247 4.599 4.350 0.003 0.000 0.321 183 T C 0.502 175.233 174.700 0.050 0.000 1.080 183 T CA -0.193 61.930 62.100 0.038 0.000 1.132 183 T CB 0.235 69.124 68.868 0.034 0.000 1.039 183 T HN 0.592 nan 8.240 nan 0.000 0.543 184 A N 2.593 125.442 122.820 0.049 0.000 2.257 184 A HA 0.648 4.969 4.320 0.003 0.000 0.289 184 A C 0.284 177.903 177.584 0.058 0.000 1.095 184 A CA -0.794 51.278 52.037 0.059 0.000 0.836 184 A CB 0.445 19.480 19.000 0.058 0.000 1.111 184 A HN 0.902 nan 8.150 nan 0.000 0.497 185 E N -0.060 120.176 120.200 0.061 0.000 2.227 185 E HA 0.624 4.975 4.350 0.003 0.000 0.268 185 E C -0.856 175.765 176.600 0.035 0.000 0.907 185 E CA -0.359 56.070 56.400 0.048 0.000 0.786 185 E CB 1.954 31.685 29.700 0.051 0.000 1.191 185 E HN 0.631 nan 8.360 nan 0.000 0.411 186 T N 0.356 114.917 114.554 0.011 0.000 2.901 186 T HA 0.769 5.120 4.350 0.003 0.000 0.293 186 T C -0.494 174.156 174.700 -0.083 0.000 1.084 186 T CA -0.685 61.385 62.100 -0.050 0.000 1.008 186 T CB 1.863 70.710 68.868 -0.034 0.000 1.170 186 T HN 0.340 nan 8.240 nan 0.000 0.509 187 T N 1.552 115.995 114.554 -0.185 0.000 2.885 187 T HA 0.700 5.052 4.350 0.003 0.000 0.322 187 T C -1.465 173.118 174.700 -0.194 0.000 1.387 187 T CA -1.195 60.832 62.100 -0.121 0.000 1.041 187 T CB 1.706 70.537 68.868 -0.062 0.000 1.287 187 T HN 0.881 nan 8.240 nan 0.000 0.491 188 R N 1.065 121.538 120.500 -0.045 0.000 2.515 188 R HA 0.708 5.049 4.340 0.003 0.000 0.278 188 R C -1.380 175.012 176.300 0.153 0.000 1.107 188 R CA -1.007 55.115 56.100 0.038 0.000 0.945 188 R CB 1.645 32.028 30.300 0.139 0.000 1.219 188 R HN 0.527 nan 8.270 nan 0.000 0.434 189 Q N 1.701 121.596 119.800 0.158 0.000 2.668 189 Q HA 0.554 4.896 4.340 0.003 0.000 0.298 189 Q C -1.293 174.915 176.000 0.348 0.000 1.071 189 Q CA -1.098 54.870 55.803 0.275 0.000 0.789 189 Q CB 2.280 31.100 28.738 0.136 0.000 1.497 189 Q HN 0.415 nan 8.270 nan 0.000 0.460 190 F N 0.870 120.826 119.950 0.010 0.000 2.529 190 F HA 0.473 5.001 4.527 0.002 0.000 0.320 190 F C -1.002 174.802 175.800 0.006 0.000 1.118 190 F CA -0.812 57.195 58.000 0.011 0.000 0.915 190 F CB 1.310 40.318 39.000 0.012 0.000 1.161 190 F HN 0.213 nan 8.300 nan 0.000 0.445 191 L N 5.018 126.312 121.223 0.118 0.000 2.442 191 L HA 0.384 4.726 4.340 0.003 0.000 0.261 191 L C -0.170 176.735 176.870 0.057 0.000 1.000 191 L CA -0.577 54.306 54.840 0.072 0.000 0.882 191 L CB 1.281 43.357 42.059 0.028 0.000 1.207 191 L HN 0.501 nan 8.230 nan 0.000 0.443 192 M N -0.004 119.643 119.600 0.078 0.000 2.237 192 M HA -0.230 4.252 4.480 0.003 0.000 0.198 192 M C 0.266 176.597 176.300 0.053 0.000 0.321 192 M CA 0.965 56.302 55.300 0.062 0.000 0.398 192 M CB -2.714 29.907 32.600 0.036 0.000 1.251 192 M HN 0.751 nan 8.290 nan 0.000 0.921 193 S N -2.461 113.279 115.700 0.067 0.000 2.664 193 S HA 0.596 5.068 4.470 0.003 0.000 0.304 193 S C 0.735 175.352 174.600 0.027 0.000 1.099 193 S CA -0.789 57.410 58.200 -0.002 0.000 1.003 193 S CB 2.893 66.028 63.200 -0.109 0.000 1.092 193 S HN 0.337 nan 8.310 nan 0.000 0.525 194 D N 0.504 120.888 120.400 -0.028 0.000 2.201 194 D HA 0.106 4.747 4.640 0.003 0.000 0.209 194 D C 0.154 176.409 176.300 -0.074 0.000 0.961 194 D CA 0.934 54.943 54.000 0.014 0.000 0.861 194 D CB 0.293 41.096 40.800 0.006 0.000 0.997 194 D HN 0.631 nan 8.370 nan 0.000 0.486 195 K N 0.863 121.119 120.400 -0.240 0.000 2.280 195 K HA 0.445 4.766 4.320 0.003 0.000 0.234 195 K C -2.362 173.762 176.600 -0.794 0.000 1.028 195 K CA -1.748 54.314 56.287 -0.375 0.000 0.882 195 K CB 1.577 33.971 32.500 -0.177 0.000 1.194 195 K HN -0.069 nan 8.250 nan 0.000 0.458 196 P HA 0.119 nan 4.420 nan 0.000 0.282 196 P C -0.477 176.681 177.300 -0.237 0.000 1.287 196 P CA -0.435 62.279 63.100 -0.643 0.000 0.792 196 P CB 0.802 32.374 31.700 -0.214 0.000 1.163 197 L N 0.073 121.236 121.223 -0.100 0.000 3.141 197 L HA 0.205 4.547 4.340 0.003 0.000 0.263 197 L C 0.827 177.723 176.870 0.043 0.000 1.312 197 L CA -0.656 54.168 54.840 -0.027 0.000 1.012 197 L CB -0.793 41.247 42.059 -0.031 0.000 1.408 197 L HN 0.501 nan 8.230 nan 0.000 0.559 198 H N 1.838 120.907 119.070 -0.002 0.000 3.238 198 H HA -0.100 4.457 4.556 0.002 0.000 0.250 198 H C -0.909 174.462 175.328 0.072 0.000 0.826 198 H CA 0.858 56.936 56.048 0.050 0.000 1.409 198 H CB 0.334 30.134 29.762 0.065 0.000 1.458 198 H HN 0.379 nan 8.280 nan 0.000 0.514 199 L N 5.132 126.265 121.223 -0.150 0.000 2.333 199 L HA 0.499 4.841 4.340 0.003 0.000 0.269 199 L C -1.167 175.669 176.870 -0.057 0.000 1.010 199 L CA -0.568 54.264 54.840 -0.014 0.000 0.818 199 L CB 1.989 44.042 42.059 -0.010 0.000 1.306 199 L HN 0.812 nan 8.230 nan 0.000 0.430 200 E N 3.170 123.437 120.200 0.111 0.000 2.597 200 E HA 0.710 5.061 4.350 0.003 0.000 0.310 200 E C -2.000 174.694 176.600 0.157 0.000 0.970 200 E CA -0.802 55.664 56.400 0.110 0.000 0.819 200 E CB 0.737 30.527 29.700 0.151 0.000 1.267 200 E HN 0.891 nan 8.360 nan 0.000 0.411 201 A N 1.934 124.821 122.820 0.112 0.000 2.437 201 A HA 0.976 5.298 4.320 0.003 0.000 0.288 201 A C -0.624 177.017 177.584 0.095 0.000 1.201 201 A CA -0.150 51.958 52.037 0.117 0.000 0.795 201 A CB 1.839 20.900 19.000 0.103 0.000 1.359 201 A HN 1.153 nan 8.150 nan 0.000 0.435 202 S N -1.122 114.633 115.700 0.092 0.000 2.588 202 S HA 0.694 5.165 4.470 0.003 0.000 0.269 202 S C -1.312 173.338 174.600 0.083 0.000 1.157 202 S CA -0.706 57.544 58.200 0.083 0.000 0.824 202 S CB 0.458 63.700 63.200 0.070 0.000 1.126 202 S HN 0.767 nan 8.310 nan 0.000 0.464 203 L N 2.073 123.353 121.223 0.095 0.000 2.334 203 L HA 0.471 4.812 4.340 0.003 0.000 0.272 203 L C 0.979 177.922 176.870 0.122 0.000 1.020 203 L CA -1.059 53.850 54.840 0.115 0.000 0.812 203 L CB 1.045 43.202 42.059 0.165 0.000 1.264 203 L HN 0.905 nan 8.230 nan 0.000 0.439 204 D N 1.944 122.431 120.400 0.145 0.000 2.087 204 D HA -0.096 4.545 4.640 0.003 0.000 0.218 204 D C 0.388 176.702 176.300 0.023 0.000 0.982 204 D CA 1.075 55.129 54.000 0.091 0.000 0.900 204 D CB -0.157 40.705 40.800 0.103 0.000 1.072 204 D HN 0.380 nan 8.370 nan 0.000 0.459 205 K N -0.032 120.313 120.400 -0.093 0.000 2.143 205 K HA 0.119 4.441 4.320 0.003 0.000 0.239 205 K C 1.200 177.597 176.600 -0.339 0.000 1.048 205 K CA -0.054 56.024 56.287 -0.347 0.000 0.867 205 K CB 0.873 32.957 32.500 -0.694 0.000 1.088 205 K HN 0.222 nan 8.250 nan 0.000 0.510 206 E N -0.126 119.883 120.200 -0.319 0.000 2.465 206 E HA 0.154 4.506 4.350 0.003 0.000 0.209 206 E C -0.349 176.148 176.600 -0.172 0.000 0.951 206 E CA 0.052 56.370 56.400 -0.136 0.000 0.997 206 E CB 0.618 30.279 29.700 -0.065 0.000 1.025 206 E HN 0.356 nan 8.360 nan 0.000 0.500 207 I N 1.621 121.945 120.570 -0.411 0.000 2.499 207 I HA 0.312 4.484 4.170 0.003 0.000 0.288 207 I C -1.452 174.256 176.117 -0.682 0.000 1.048 207 I CA -0.868 60.193 61.300 -0.400 0.000 1.062 207 I CB 1.467 39.235 38.000 -0.387 0.000 1.238 207 I HN -0.018 nan 8.210 nan 0.000 0.426 208 Y N 4.917 125.044 120.300 -0.288 0.000 2.446 208 Y HA 0.512 5.063 4.550 0.003 0.000 0.345 208 Y C -0.445 175.175 175.900 -0.466 0.000 0.984 208 Y CA -0.739 57.186 58.100 -0.292 0.000 1.058 208 Y CB 1.460 39.802 38.460 -0.196 0.000 1.220 208 Y HN 0.318 nan 8.280 nan 0.000 0.455 209 Y N -0.224 120.110 120.300 0.057 0.000 2.408 209 Y HA 0.316 4.868 4.550 0.003 0.000 0.324 209 Y C 0.360 176.213 175.900 -0.079 0.000 1.302 209 Y CA -0.868 57.199 58.100 -0.054 0.000 1.384 209 Y CB 0.428 38.884 38.460 -0.006 0.000 1.367 209 Y HN 0.546 nan 8.280 nan 0.000 0.525 210 H N -0.233 118.878 119.070 0.069 0.000 2.928 210 H HA 0.245 4.803 4.556 0.003 0.000 0.338 210 H C 1.066 176.307 175.328 -0.145 0.000 1.047 210 H CA 1.064 57.048 56.048 -0.107 0.000 1.435 210 H CB 0.308 29.982 29.762 -0.147 0.000 1.428 210 H HN 0.893 nan 8.280 nan 0.000 0.590 211 G N 2.241 110.898 108.800 -0.238 0.000 2.458 211 G HA2 -0.370 3.592 3.960 0.003 0.000 0.237 211 G HA3 -0.370 3.592 3.960 0.003 0.000 0.237 211 G C 0.495 175.289 174.900 -0.177 0.000 1.113 211 G CA 0.302 45.179 45.100 -0.371 0.000 0.655 211 G HN 0.696 nan 8.290 nan 0.000 0.513 212 E N 3.183 123.371 120.200 -0.021 0.000 2.480 212 E HA 0.285 4.637 4.350 0.003 0.000 0.258 212 E C -2.042 174.556 176.600 -0.002 0.000 0.984 212 E CA -0.944 55.496 56.400 0.066 0.000 0.930 212 E CB 0.671 30.498 29.700 0.211 0.000 0.936 212 E HN 0.310 nan 8.360 nan 0.000 0.466 213 P HA 0.220 nan 4.420 nan 0.000 0.292 213 P C -0.575 176.656 177.300 -0.115 0.000 1.287 213 P CA -0.119 62.949 63.100 -0.054 0.000 0.800 213 P CB 0.730 32.439 31.700 0.014 0.000 0.945 214 I N 1.708 122.073 120.570 -0.342 0.000 2.472 214 I HA 0.248 4.419 4.170 0.003 0.000 0.290 214 I C 0.551 176.523 176.117 -0.242 0.000 1.016 214 I CA -0.027 60.925 61.300 -0.580 0.000 1.348 214 I CB 0.857 38.230 38.000 -1.046 0.000 1.417 214 I HN 0.233 nan 8.210 nan 0.000 0.521 215 S N 4.510 120.132 115.700 -0.129 0.000 2.561 215 S HA 0.528 4.999 4.470 0.003 0.000 0.303 215 S C -0.559 174.046 174.600 0.008 0.000 1.110 215 S CA -0.646 57.542 58.200 -0.020 0.000 1.034 215 S CB 1.876 65.094 63.200 0.029 0.000 1.010 215 S HN 0.283 nan 8.310 nan 0.000 0.482 216 V N 3.820 123.765 119.914 0.051 0.000 2.384 216 V HA 0.358 4.479 4.120 0.003 0.000 0.287 216 V C -0.696 175.488 176.094 0.150 0.000 1.020 216 V CA -1.056 61.292 62.300 0.080 0.000 0.850 216 V CB 1.309 33.169 31.823 0.062 0.000 0.987 216 V HN 0.810 nan 8.190 nan 0.000 0.436 217 N N 3.901 122.674 118.700 0.123 0.000 2.408 217 N HA 0.425 5.167 4.740 0.003 0.000 0.257 217 N C -0.633 174.983 175.510 0.177 0.000 1.064 217 N CA -0.276 52.855 53.050 0.135 0.000 0.952 217 N CB 1.554 40.096 38.487 0.092 0.000 1.093 217 N HN 0.410 nan 8.380 nan 0.000 0.490 218 V N 2.023 122.084 119.914 0.245 0.000 2.427 218 V HA 0.245 4.366 4.120 0.003 0.000 0.286 218 V C -0.496 175.767 176.094 0.281 0.000 1.034 218 V CA -0.598 61.864 62.300 0.270 0.000 0.893 218 V CB 0.854 32.890 31.823 0.355 0.000 0.982 218 V HN 0.778 nan 8.190 nan 0.000 0.452 219 H N 3.659 122.833 119.070 0.174 0.000 2.727 219 H HA 0.709 5.267 4.556 0.003 0.000 0.330 219 H C -1.383 174.068 175.328 0.205 0.000 0.986 219 H CA -0.449 55.696 56.048 0.162 0.000 1.251 219 H CB 1.672 31.503 29.762 0.115 0.000 1.493 219 H HN 0.415 nan 8.280 nan 0.000 0.515 220 V N 5.099 124.899 119.914 -0.189 0.000 2.495 220 V HA 0.316 4.438 4.120 0.003 0.000 0.298 220 V C -0.049 175.944 176.094 -0.168 0.000 1.031 220 V CA -0.687 61.579 62.300 -0.057 0.000 0.871 220 V CB 1.865 33.734 31.823 0.078 0.000 0.988 220 V HN 0.963 nan 8.190 nan 0.000 0.432 221 T N 3.299 117.850 114.554 -0.005 0.000 3.427 221 T HA 0.155 4.506 4.350 0.003 0.000 0.306 221 T C 0.185 174.908 174.700 0.040 0.000 1.733 221 T CA -0.365 61.749 62.100 0.024 0.000 1.599 221 T CB -0.521 68.419 68.868 0.120 0.000 0.964 221 T HN 0.600 nan 8.240 nan 0.000 0.701 222 N N 2.649 121.355 118.700 0.010 0.000 2.406 222 N HA 0.020 4.761 4.740 0.003 0.000 0.274 222 N C 0.465 175.963 175.510 -0.021 0.000 1.249 222 N CA 0.057 53.101 53.050 -0.010 0.000 0.951 222 N CB 0.188 38.662 38.487 -0.022 0.000 1.241 222 N HN 0.180 nan 8.380 nan 0.000 0.485 223 N N 1.850 120.526 118.700 -0.040 0.000 2.235 223 N HA 0.046 4.787 4.740 0.003 0.000 0.209 223 N C -0.379 175.083 175.510 -0.080 0.000 1.122 223 N CA 0.086 53.103 53.050 -0.054 0.000 0.845 223 N CB 0.398 38.846 38.487 -0.065 0.000 1.004 223 N HN 0.445 nan 8.380 nan 0.000 0.499 224 T N 0.808 115.313 114.554 -0.081 0.000 2.847 224 T HA 0.083 4.434 4.350 0.003 0.000 0.279 224 T C 1.395 176.064 174.700 -0.051 0.000 0.984 224 T CA -0.439 61.611 62.100 -0.083 0.000 0.988 224 T CB 0.808 69.630 68.868 -0.077 0.000 1.040 224 T HN 0.344 nan 8.240 nan 0.000 0.528 225 N N -0.078 118.598 118.700 -0.040 0.000 2.336 225 N HA 0.020 4.761 4.740 0.003 0.000 0.189 225 N C 0.166 175.662 175.510 -0.023 0.000 1.113 225 N CA 0.165 53.199 53.050 -0.026 0.000 0.858 225 N CB 0.197 38.672 38.487 -0.019 0.000 0.970 225 N HN 0.152 nan 8.380 nan 0.000 0.471 226 K N 0.417 120.801 120.400 -0.027 0.000 2.102 226 K HA 0.282 4.603 4.320 0.003 0.000 0.244 226 K C 0.245 176.827 176.600 -0.030 0.000 1.021 226 K CA -0.146 56.127 56.287 -0.025 0.000 0.913 226 K CB 0.706 33.193 32.500 -0.023 0.000 1.062 226 K HN 0.335 nan 8.250 nan 0.000 0.485 227 T N -3.310 111.225 114.554 -0.031 0.000 2.893 227 T HA 0.432 4.784 4.350 0.003 0.000 0.291 227 T C -0.298 174.371 174.700 -0.053 0.000 1.028 227 T CA -0.929 61.146 62.100 -0.041 0.000 0.995 227 T CB 1.262 70.109 68.868 -0.035 0.000 1.051 227 T HN 0.087 nan 8.240 nan 0.000 0.470 228 V N 4.082 123.950 119.914 -0.077 0.000 2.408 228 V HA 0.262 4.384 4.120 0.003 0.000 0.267 228 V C 1.410 177.446 176.094 -0.096 0.000 1.047 228 V CA -0.462 61.781 62.300 -0.095 0.000 0.937 228 V CB 0.662 32.398 31.823 -0.144 0.000 0.999 228 V HN 0.960 nan 8.190 nan 0.000 0.472 229 K N 3.587 123.944 120.400 -0.072 0.000 2.228 229 K HA 0.034 4.355 4.320 0.003 0.000 0.202 229 K C 0.432 176.992 176.600 -0.066 0.000 1.051 229 K CA 0.858 57.109 56.287 -0.059 0.000 0.960 229 K CB 0.142 32.619 32.500 -0.039 0.000 0.743 229 K HN 0.821 nan 8.250 nan 0.000 0.458 230 K N -0.538 119.813 120.400 -0.081 0.000 2.685 230 K HA 0.350 4.672 4.320 0.003 0.000 0.290 230 K C -1.479 175.060 176.600 -0.103 0.000 1.018 230 K CA -0.739 55.500 56.287 -0.081 0.000 0.860 230 K CB 1.026 33.499 32.500 -0.046 0.000 1.498 230 K HN -0.168 nan 8.250 nan 0.000 0.390 231 I N 1.445 121.950 120.570 -0.108 0.000 2.436 231 I HA 0.338 4.509 4.170 0.003 0.000 0.289 231 I C -0.959 175.057 176.117 -0.168 0.000 1.010 231 I CA -0.910 60.295 61.300 -0.158 0.000 1.098 231 I CB 2.093 39.963 38.000 -0.218 0.000 1.266 231 I HN 0.460 nan 8.210 nan 0.000 0.434 232 K N 6.878 127.188 120.400 -0.149 0.000 2.307 232 K HA 0.581 4.902 4.320 0.003 0.000 0.263 232 K C -1.100 175.410 176.600 -0.151 0.000 0.973 232 K CA -0.739 55.476 56.287 -0.121 0.000 0.846 232 K CB 2.048 34.509 32.500 -0.064 0.000 1.100 232 K HN 0.331 nan 8.250 nan 0.000 0.438 233 I N 2.552 123.019 120.570 -0.172 0.000 2.404 233 I HA 0.304 4.476 4.170 0.003 0.000 0.293 233 I C 0.239 176.319 176.117 -0.061 0.000 0.992 233 I CA -0.470 60.741 61.300 -0.148 0.000 1.149 233 I CB 1.106 38.973 38.000 -0.221 0.000 1.315 233 I HN 0.679 nan 8.210 nan 0.000 0.446 234 S N 4.889 120.571 115.700 -0.030 0.000 2.550 234 S HA 0.735 5.207 4.470 0.003 0.000 0.270 234 S C -1.121 173.495 174.600 0.027 0.000 1.145 234 S CA -0.762 57.437 58.200 -0.001 0.000 0.852 234 S CB 2.017 65.219 63.200 0.003 0.000 1.119 234 S HN 0.171 nan 8.310 nan 0.000 0.465 235 V N 2.180 122.119 119.914 0.041 0.000 2.370 235 V HA 0.542 4.663 4.120 0.003 0.000 0.283 235 V C 0.021 176.160 176.094 0.075 0.000 1.023 235 V CA -0.549 61.819 62.300 0.112 0.000 0.857 235 V CB 0.962 32.856 31.823 0.118 0.000 0.985 235 V HN 0.847 nan 8.190 nan 0.000 0.443 236 R N 3.361 123.868 120.500 0.012 0.000 2.393 236 R HA 0.468 4.810 4.340 0.003 0.000 0.310 236 R C -0.391 175.671 176.300 -0.397 0.000 0.968 236 R CA -0.546 55.409 56.100 -0.240 0.000 0.867 236 R CB 1.939 31.982 30.300 -0.427 0.000 1.124 236 R HN 0.725 nan 8.270 nan 0.000 0.450 237 Q N 3.827 123.401 119.800 -0.376 0.000 2.430 237 Q HA 0.175 4.517 4.340 0.003 0.000 0.245 237 Q C -1.356 174.329 176.000 -0.525 0.000 1.021 237 Q CA -0.554 54.948 55.803 -0.503 0.000 0.867 237 Q CB 0.620 29.191 28.738 -0.278 0.000 1.210 237 Q HN 0.532 nan 8.270 nan 0.000 0.487 238 Y N 1.557 121.722 120.300 -0.226 0.000 2.365 238 Y HA 0.493 5.044 4.550 0.003 0.000 0.340 238 Y C 0.282 176.101 175.900 -0.135 0.000 1.016 238 Y CA -0.571 57.458 58.100 -0.119 0.000 1.196 238 Y CB 1.353 39.758 38.460 -0.091 0.000 1.167 238 Y HN 0.589 nan 8.280 nan 0.000 0.509 239 A N 3.614 126.500 122.820 0.110 0.000 2.331 239 A HA 0.670 4.992 4.320 0.003 0.000 0.320 239 A C -1.052 176.642 177.584 0.182 0.000 1.138 239 A CA -0.800 51.294 52.037 0.096 0.000 0.790 239 A CB 0.766 19.809 19.000 0.071 0.000 1.206 239 A HN 0.664 nan 8.150 nan 0.000 0.470 240 D N 2.317 122.793 120.400 0.127 0.000 2.502 240 D HA 0.379 5.020 4.640 0.003 0.000 0.249 240 D C -0.512 175.867 176.300 0.131 0.000 1.092 240 D CA -0.157 53.910 54.000 0.112 0.000 0.839 240 D CB 1.802 42.629 40.800 0.046 0.000 1.264 240 D HN 0.273 nan 8.370 nan 0.000 0.511 241 I N 1.349 122.017 120.570 0.164 0.000 2.365 241 I HA 0.143 4.314 4.170 0.003 0.000 0.291 241 I C 1.154 177.327 176.117 0.094 0.000 1.004 241 I CA -0.406 61.012 61.300 0.197 0.000 1.311 241 I CB 1.015 39.202 38.000 0.312 0.000 1.401 241 I HN 0.474 nan 8.210 nan 0.000 0.491 242 C N 5.799 125.112 119.300 0.022 0.000 3.183 242 C HA 0.412 4.874 4.460 0.003 0.000 0.285 242 C C 0.707 175.635 174.990 -0.102 0.000 1.313 242 C CA -0.165 58.825 59.018 -0.046 0.000 1.711 242 C CB -0.431 27.270 27.740 -0.066 0.000 2.135 242 C HN 0.547 nan 8.230 nan 0.000 0.651 243 L N -0.462 120.677 121.223 -0.140 0.000 2.370 243 L HA 0.498 4.840 4.340 0.003 0.000 0.266 243 L C 0.605 177.534 176.870 0.098 0.000 1.002 243 L CA -0.539 54.209 54.840 -0.154 0.000 0.818 243 L CB 1.603 43.333 42.059 -0.549 0.000 1.325 243 L HN 0.123 nan 8.230 nan 0.000 0.418 244 F N 1.631 121.393 119.950 -0.314 0.000 2.666 244 F HA -0.388 4.140 4.527 0.002 0.000 0.547 244 F C 0.209 175.776 175.800 -0.389 0.000 0.517 244 F CA 1.900 59.560 58.000 -0.565 0.000 0.821 244 F CB -0.521 37.909 39.000 -0.950 0.000 1.627 244 F HN 0.709 nan 8.300 nan 0.000 0.259 245 N N 0.007 118.596 118.700 -0.185 0.000 3.151 245 N HA 0.222 4.963 4.740 0.003 0.000 0.219 245 N C -1.167 174.359 175.510 0.027 0.000 1.434 245 N CA 0.417 53.359 53.050 -0.180 0.000 0.767 245 N CB 0.839 39.203 38.487 -0.204 0.000 1.564 245 N HN 0.117 nan 8.380 nan 0.000 0.612 246 T N 1.618 116.146 114.554 -0.042 0.000 2.933 246 T HA 0.491 4.843 4.350 0.003 0.000 0.306 246 T C 0.039 174.729 174.700 -0.017 0.000 1.045 246 T CA 0.518 62.608 62.100 -0.018 0.000 1.143 246 T CB 0.525 69.362 68.868 -0.052 0.000 1.003 246 T HN 0.621 nan 8.240 nan 0.000 0.540 247 A N 2.876 125.687 122.820 -0.015 0.000 2.590 247 A HA 0.556 4.878 4.320 0.003 0.000 0.296 247 A C -1.438 176.054 177.584 -0.152 0.000 1.050 247 A CA -1.125 50.849 52.037 -0.105 0.000 0.697 247 A CB 1.266 20.197 19.000 -0.115 0.000 1.277 247 A HN 0.518 nan 8.150 nan 0.000 0.411 248 Q N 0.593 120.244 119.800 -0.249 0.000 2.245 248 Q HA 0.606 4.947 4.340 0.003 0.000 0.256 248 Q C -1.787 174.012 176.000 -0.335 0.000 0.942 248 Q CA -0.109 55.586 55.803 -0.180 0.000 0.896 248 Q CB 1.496 30.171 28.738 -0.104 0.000 1.272 248 Q HN 0.590 nan 8.270 nan 0.000 0.442 249 Y N 0.724 121.060 120.300 0.059 0.000 2.488 249 Y HA 0.301 4.852 4.550 0.002 0.000 0.330 249 Y C -0.228 175.722 175.900 0.084 0.000 1.013 249 Y CA -0.662 57.470 58.100 0.054 0.000 1.304 249 Y CB 1.325 39.801 38.460 0.027 0.000 1.098 249 Y HN 0.334 nan 8.280 nan 0.000 0.498 250 K N 1.523 122.069 120.400 0.243 0.000 2.098 250 K HA 0.744 5.065 4.320 0.003 0.000 0.257 250 K C -0.832 175.814 176.600 0.078 0.000 0.999 250 K CA -0.571 55.830 56.287 0.189 0.000 0.924 250 K CB 1.451 34.113 32.500 0.270 0.000 1.028 250 K HN 0.560 nan 8.250 nan 0.000 0.466 251 C N 2.666 121.937 119.300 -0.048 0.000 3.252 251 C HA 0.219 4.680 4.460 0.003 0.000 0.447 251 C C -2.929 172.020 174.990 -0.068 0.000 0.926 251 C CA -1.220 57.780 59.018 -0.029 0.000 1.211 251 C CB 1.076 28.812 27.740 -0.007 0.000 1.616 251 C HN 0.691 nan 8.230 nan 0.000 0.626 252 P HA 0.367 nan 4.420 nan 0.000 0.285 252 P C 0.156 177.466 177.300 0.017 0.000 1.259 252 P CA 0.122 63.215 63.100 -0.012 0.000 0.794 252 P CB 1.439 33.140 31.700 0.002 0.000 0.940 253 V N -0.851 119.087 119.914 0.040 0.000 3.398 253 V HA 0.707 4.829 4.120 0.003 0.000 0.298 253 V C 0.310 176.437 176.094 0.055 0.000 1.496 253 V CA -0.074 62.261 62.300 0.059 0.000 1.044 253 V CB -0.111 31.771 31.823 0.099 0.000 0.880 253 V HN 0.674 nan 8.190 nan 0.000 0.443 254 A N 0.948 123.793 122.820 0.042 0.000 2.574 254 A HA 0.964 5.286 4.320 0.003 0.000 0.297 254 A C -1.213 176.386 177.584 0.024 0.000 1.062 254 A CA -0.399 51.659 52.037 0.036 0.000 0.686 254 A CB 2.362 21.371 19.000 0.016 0.000 1.285 254 A HN 0.791 nan 8.150 nan 0.000 0.403 255 M N 1.368 120.983 119.600 0.024 0.000 2.319 255 M HA 0.444 4.925 4.480 0.003 0.000 0.265 255 M C -1.763 174.549 176.300 0.020 0.000 1.038 255 M CA 0.140 55.449 55.300 0.014 0.000 0.946 255 M CB 1.651 34.259 32.600 0.014 0.000 1.984 255 M HN 0.762 nan 8.290 nan 0.000 0.482 256 E N 3.183 123.390 120.200 0.012 0.000 2.185 256 E HA 0.380 4.731 4.350 0.003 0.000 0.261 256 E C -1.279 175.327 176.600 0.010 0.000 0.879 256 E CA -0.235 56.186 56.400 0.036 0.000 0.756 256 E CB 1.263 31.015 29.700 0.087 0.000 1.152 256 E HN 0.757 nan 8.360 nan 0.000 0.416 257 E N 2.946 123.160 120.200 0.022 0.000 2.035 257 E HA 0.387 4.739 4.350 0.003 0.000 0.271 257 E C -1.084 175.541 176.600 0.041 0.000 0.953 257 E CA -0.500 55.906 56.400 0.009 0.000 0.777 257 E CB 1.495 31.198 29.700 0.005 0.000 1.104 257 E HN 0.454 nan 8.360 nan 0.000 0.408 258 A N 3.147 126.004 122.820 0.062 0.000 2.305 258 A HA 0.259 4.581 4.320 0.003 0.000 0.322 258 A C -0.077 177.546 177.584 0.066 0.000 1.187 258 A CA -0.657 51.454 52.037 0.124 0.000 0.825 258 A CB 0.646 19.843 19.000 0.327 0.000 1.164 258 A HN 0.514 nan 8.150 nan 0.000 0.498 259 D N 1.511 121.943 120.400 0.053 0.000 2.881 259 D HA 0.176 4.817 4.640 0.003 0.000 0.240 259 D C -0.693 175.615 176.300 0.012 0.000 1.249 259 D CA 0.198 54.208 54.000 0.017 0.000 0.839 259 D CB 0.053 40.861 40.800 0.013 0.000 1.042 259 D HN 0.440 nan 8.370 nan 0.000 0.475 260 D N 0.366 120.780 120.400 0.023 0.000 2.302 260 D HA 0.166 4.807 4.640 0.003 0.000 0.248 260 D C 0.775 176.977 176.300 -0.163 0.000 1.094 260 D CA 0.046 54.039 54.000 -0.011 0.000 0.897 260 D CB 1.218 42.075 40.800 0.096 0.000 1.200 260 D HN 0.125 nan 8.370 nan 0.000 0.429 261 T N -2.320 112.133 114.554 -0.169 0.000 2.932 261 T HA 0.670 5.021 4.350 0.003 0.000 0.289 261 T C -0.492 174.046 174.700 -0.269 0.000 1.039 261 T CA -0.849 61.134 62.100 -0.196 0.000 1.024 261 T CB 1.277 70.092 68.868 -0.088 0.000 1.090 261 T HN 0.034 nan 8.240 nan 0.000 0.496 262 V N 1.735 121.514 119.914 -0.224 0.000 2.443 262 V HA 0.716 4.837 4.120 0.003 0.000 0.293 262 V C 0.634 176.688 176.094 -0.067 0.000 1.021 262 V CA -0.951 61.256 62.300 -0.154 0.000 0.848 262 V CB 0.771 32.486 31.823 -0.181 0.000 0.998 262 V HN 1.343 nan 8.190 nan 0.000 0.424 263 A N 7.243 130.051 122.820 -0.020 0.000 2.272 263 A HA 0.814 5.136 4.320 0.003 0.000 0.275 263 A C -2.513 175.064 177.584 -0.012 0.000 1.096 263 A CA -1.503 50.526 52.037 -0.013 0.000 0.822 263 A CB 0.095 19.096 19.000 0.002 0.000 1.088 263 A HN 0.636 nan 8.150 nan 0.000 0.495 264 P HA 0.129 nan 4.420 nan 0.000 0.268 264 P C 0.267 177.562 177.300 -0.009 0.000 1.208 264 P CA 0.707 63.797 63.100 -0.015 0.000 0.777 264 P CB 0.455 32.146 31.700 -0.015 0.000 0.875 265 S N -1.313 114.378 115.700 -0.014 0.000 3.364 265 S HA -0.183 4.288 4.470 0.003 0.000 0.361 265 S C 0.494 175.095 174.600 0.001 0.000 1.107 265 S CA 1.331 59.526 58.200 -0.009 0.000 1.029 265 S CB -2.074 61.121 63.200 -0.008 0.000 0.912 265 S HN 0.781 nan 8.310 nan 0.000 0.513 266 S N -0.810 114.894 115.700 0.006 0.000 2.648 266 S HA 0.788 5.260 4.470 0.003 0.000 0.305 266 S C -0.378 174.238 174.600 0.025 0.000 1.094 266 S CA -0.636 57.577 58.200 0.021 0.000 0.983 266 S CB 2.380 65.599 63.200 0.033 0.000 1.101 266 S HN 0.080 nan 8.310 nan 0.000 0.514 267 T N 2.193 116.766 114.554 0.032 0.000 2.807 267 T HA 0.574 4.926 4.350 0.003 0.000 0.279 267 T C -1.113 173.622 174.700 0.057 0.000 0.993 267 T CA -0.262 61.843 62.100 0.008 0.000 0.970 267 T CB 0.453 69.322 68.868 0.002 0.000 0.950 267 T HN 0.522 nan 8.240 nan 0.000 0.441 268 F N 2.408 122.273 119.950 -0.142 0.000 2.452 268 F HA 0.786 5.314 4.527 0.002 0.000 0.353 268 F C -0.271 175.464 175.800 -0.107 0.000 1.089 268 F CA -1.229 56.718 58.000 -0.088 0.000 1.080 268 F CB 1.217 40.184 39.000 -0.055 0.000 1.399 268 F HN 0.663 nan 8.300 nan 0.000 0.492 269 C N 3.606 122.326 119.300 -0.967 0.000 3.207 269 C HA 0.437 4.899 4.460 0.003 0.000 0.426 269 C C -1.588 172.976 174.990 -0.710 0.000 0.935 269 C CA -0.995 57.724 59.018 -0.498 0.000 1.264 269 C CB -0.630 27.012 27.740 -0.164 0.000 1.687 269 C HN 1.067 nan 8.230 nan 0.000 0.592 270 K N 4.625 124.791 120.400 -0.390 0.000 2.568 270 K HA 0.794 5.116 4.320 0.003 0.000 0.273 270 K C -1.773 174.781 176.600 -0.076 0.000 0.951 270 K CA -0.611 55.492 56.287 -0.307 0.000 0.854 270 K CB 2.105 34.377 32.500 -0.380 0.000 1.424 270 K HN 0.495 nan 8.250 nan 0.000 0.427 271 V N 4.061 123.884 119.914 -0.152 0.000 2.334 271 V HA 0.377 4.498 4.120 0.003 0.000 0.281 271 V C -1.073 174.956 176.094 -0.109 0.000 1.016 271 V CA -0.638 61.645 62.300 -0.028 0.000 0.832 271 V CB 0.537 32.351 31.823 -0.015 0.000 0.999 271 V HN 0.594 nan 8.190 nan 0.000 0.439 272 Y N 2.155 122.471 120.300 0.026 0.000 2.354 272 Y HA 0.605 5.157 4.550 0.002 0.000 0.322 272 Y C 0.920 176.815 175.900 -0.007 0.000 1.253 272 Y CA -0.498 57.614 58.100 0.020 0.000 1.272 272 Y CB 1.524 40.004 38.460 0.032 0.000 1.255 272 Y HN 0.490 nan 8.280 nan 0.000 0.500 273 T N 3.715 118.352 114.554 0.137 0.000 2.881 273 T HA 0.572 4.924 4.350 0.003 0.000 0.291 273 T C -0.868 173.854 174.700 0.037 0.000 0.990 273 T CA -0.658 61.472 62.100 0.050 0.000 0.976 273 T CB 0.518 69.400 68.868 0.025 0.000 0.970 273 T HN 0.353 nan 8.240 nan 0.000 0.438 274 L N 2.321 123.527 121.223 -0.027 0.000 2.354 274 L HA 0.755 5.096 4.340 0.003 0.000 0.269 274 L C -0.269 176.546 176.870 -0.092 0.000 1.005 274 L CA -0.793 54.023 54.840 -0.040 0.000 0.819 274 L CB 2.453 44.471 42.059 -0.068 0.000 1.311 274 L HN 0.590 nan 8.230 nan 0.000 0.423 275 T N 2.028 116.564 114.554 -0.029 0.000 3.050 275 T HA 0.343 4.694 4.350 0.003 0.000 0.310 275 T C -2.656 172.021 174.700 -0.038 0.000 0.978 275 T CA -0.966 61.088 62.100 -0.077 0.000 1.013 275 T CB 1.778 70.672 68.868 0.043 0.000 1.000 275 T HN 0.206 nan 8.240 nan 0.000 0.447 276 P HA 0.499 nan 4.420 nan 0.000 0.281 276 P C -1.026 176.165 177.300 -0.182 0.000 1.286 276 P CA -0.303 62.744 63.100 -0.088 0.000 0.772 276 P CB 0.124 31.756 31.700 -0.114 0.000 0.862 277 F N 1.500 121.438 119.950 -0.019 0.000 2.508 277 F HA 0.340 4.869 4.527 0.003 0.000 0.325 277 F C 1.539 177.326 175.800 -0.022 0.000 1.090 277 F CA -0.681 57.304 58.000 -0.024 0.000 0.945 277 F CB 1.842 40.829 39.000 -0.021 0.000 1.156 277 F HN 0.164 nan 8.300 nan 0.000 0.463 278 L N 2.983 124.295 121.223 0.148 0.000 2.027 278 L HA -0.027 4.315 4.340 0.003 0.000 0.206 278 L C 2.314 179.239 176.870 0.091 0.000 1.074 278 L CA 1.791 56.678 54.840 0.078 0.000 0.745 278 L CB -0.419 41.655 42.059 0.026 0.000 0.898 278 L HN 0.811 nan 8.230 nan 0.000 0.433 279 A N 0.829 123.720 122.820 0.117 0.000 2.016 279 A HA -0.355 3.967 4.320 0.003 0.000 0.225 279 A C 1.928 179.527 177.584 0.025 0.000 1.230 279 A CA 2.560 54.628 52.037 0.051 0.000 0.678 279 A CB -1.030 17.975 19.000 0.008 0.000 0.826 279 A HN 0.753 nan 8.150 nan 0.000 0.484 280 N N 0.418 119.151 118.700 0.055 0.000 2.124 280 N HA -0.072 4.669 4.740 0.003 0.000 0.188 280 N C 0.319 175.846 175.510 0.029 0.000 1.045 280 N CA 1.078 54.147 53.050 0.032 0.000 0.846 280 N CB -0.781 37.738 38.487 0.054 0.000 1.020 280 N HN 0.558 nan 8.380 nan 0.000 0.432 281 N N 2.210 120.936 118.700 0.043 0.000 2.926 281 N HA 0.021 4.763 4.740 0.003 0.000 0.284 281 N C 0.542 176.063 175.510 0.018 0.000 1.303 281 N CA 0.083 53.151 53.050 0.030 0.000 1.062 281 N CB 0.050 38.559 38.487 0.038 0.000 1.389 281 N HN 0.288 nan 8.380 nan 0.000 0.538 282 R N 0.474 120.981 120.500 0.011 0.000 2.313 282 R HA 0.042 4.384 4.340 0.003 0.000 0.199 282 R C 0.050 176.347 176.300 -0.004 0.000 0.958 282 R CA 0.648 56.750 56.100 0.002 0.000 1.047 282 R CB 0.265 30.563 30.300 -0.002 0.000 0.955 282 R HN 0.345 nan 8.270 nan 0.000 0.481 283 E N 0.528 120.727 120.200 -0.002 0.000 4.044 283 E HA 0.149 4.500 4.350 0.003 0.000 0.216 283 E C -0.722 175.877 176.600 -0.003 0.000 1.104 283 E CA -0.208 56.190 56.400 -0.005 0.000 1.383 283 E CB 0.837 30.535 29.700 -0.003 0.000 1.195 283 E HN -0.080 nan 8.360 nan 0.000 0.442 284 K N 0.650 121.046 120.400 -0.006 0.000 2.087 284 K HA 0.401 4.722 4.320 0.003 0.000 0.255 284 K C 0.890 177.481 176.600 -0.014 0.000 0.988 284 K CA -0.421 55.862 56.287 -0.005 0.000 0.915 284 K CB 1.592 34.089 32.500 -0.006 0.000 1.043 284 K HN 0.090 nan 8.250 nan 0.000 0.457 285 R N 0.431 120.929 120.500 -0.003 0.000 1.860 285 R HA -0.008 4.334 4.340 0.003 0.000 0.139 285 R C 0.964 177.232 176.300 -0.053 0.000 0.745 285 R CA 1.135 57.236 56.100 0.002 0.000 1.556 285 R CB -0.848 29.480 30.300 0.046 0.000 0.584 285 R HN 0.697 nan 8.270 nan 0.000 0.653 286 G N 0.676 109.430 108.800 -0.075 0.000 2.356 286 G HA2 0.447 4.408 3.960 0.003 0.000 0.300 286 G HA3 0.447 4.408 3.960 0.003 0.000 0.300 286 G C -1.301 173.403 174.900 -0.326 0.000 1.107 286 G CA -0.249 44.623 45.100 -0.380 0.000 0.960 286 G HN 0.061 nan 8.290 nan 0.000 0.418 287 L N 2.588 123.652 121.223 -0.264 0.000 2.431 287 L HA 0.776 5.118 4.340 0.003 0.000 0.266 287 L C 0.053 176.842 176.870 -0.135 0.000 0.978 287 L CA -0.893 53.856 54.840 -0.152 0.000 0.822 287 L CB 2.120 44.137 42.059 -0.070 0.000 1.310 287 L HN 0.576 nan 8.230 nan 0.000 0.409 288 A N 6.049 128.816 122.820 -0.088 0.000 2.302 288 A HA 0.676 4.998 4.320 0.003 0.000 0.295 288 A C -0.753 176.844 177.584 0.022 0.000 1.235 288 A CA -0.319 51.694 52.037 -0.040 0.000 0.876 288 A CB -0.298 18.682 19.000 -0.033 0.000 1.133 288 A HN 0.695 nan 8.150 nan 0.000 0.533 289 L N 1.579 122.816 121.223 0.022 0.000 2.332 289 L HA 0.457 4.799 4.340 0.003 0.000 0.269 289 L C 0.313 177.223 176.870 0.068 0.000 1.016 289 L CA -0.898 53.966 54.840 0.041 0.000 0.809 289 L CB 1.662 43.734 42.059 0.023 0.000 1.280 289 L HN 0.807 nan 8.230 nan 0.000 0.447 290 D N -0.697 119.749 120.400 0.077 0.000 2.427 290 D HA 0.370 5.012 4.640 0.003 0.000 0.224 290 D C 0.201 176.557 176.300 0.092 0.000 1.157 290 D CA -0.164 53.903 54.000 0.112 0.000 0.828 290 D CB 0.785 41.687 40.800 0.169 0.000 0.974 290 D HN 0.619 nan 8.370 nan 0.000 0.498 291 G N -0.718 108.125 108.800 0.072 0.000 2.428 291 G HA2 0.275 4.237 3.960 0.003 0.000 0.304 291 G HA3 0.275 4.237 3.960 0.003 0.000 0.304 291 G C -1.308 173.648 174.900 0.092 0.000 1.303 291 G CA -1.061 44.080 45.100 0.069 0.000 0.825 291 G HN -0.036 nan 8.290 nan 0.000 0.484 292 K N 0.247 120.748 120.400 0.167 0.000 2.295 292 K HA 0.237 4.558 4.320 0.003 0.000 0.270 292 K C 1.116 177.797 176.600 0.136 0.000 1.011 292 K CA -0.715 55.687 56.287 0.190 0.000 0.953 292 K CB 1.851 34.552 32.500 0.335 0.000 0.956 292 K HN 0.357 nan 8.250 nan 0.000 0.477 293 L N 3.478 124.727 121.223 0.044 0.000 2.353 293 L HA -0.156 4.185 4.340 0.003 0.000 0.220 293 L C 1.512 178.360 176.870 -0.036 0.000 1.133 293 L CA 1.753 56.596 54.840 0.005 0.000 0.798 293 L CB -0.370 41.681 42.059 -0.014 0.000 0.922 293 L HN 0.554 nan 8.230 nan 0.000 0.445 294 K N -1.147 119.190 120.400 -0.105 0.000 1.991 294 K HA -0.057 4.265 4.320 0.003 0.000 0.207 294 K C 0.219 176.651 176.600 -0.280 0.000 1.045 294 K CA 0.944 57.078 56.287 -0.256 0.000 0.937 294 K CB -0.617 31.610 32.500 -0.455 0.000 0.720 294 K HN 0.345 nan 8.250 nan 0.000 0.438 295 H N 2.409 121.465 119.070 -0.023 0.000 2.975 295 H HA 0.034 4.592 4.556 0.003 0.000 0.303 295 H C -0.041 175.266 175.328 -0.036 0.000 1.023 295 H CA 0.012 56.038 56.048 -0.036 0.000 1.473 295 H CB 0.201 29.934 29.762 -0.049 0.000 1.498 295 H HN 0.154 nan 8.280 nan 0.000 0.549 296 E N 3.262 123.490 120.200 0.047 0.000 2.651 296 E HA -0.068 4.284 4.350 0.003 0.000 0.236 296 E C -0.080 176.531 176.600 0.018 0.000 1.422 296 E CA 0.301 56.713 56.400 0.020 0.000 1.534 296 E CB -0.189 29.511 29.700 0.001 0.000 1.381 296 E HN 0.768 nan 8.360 nan 0.000 0.435 297 D N -2.235 118.183 120.400 0.029 0.000 2.516 297 D HA -0.017 4.625 4.640 0.003 0.000 0.241 297 D C 0.119 176.418 176.300 -0.002 0.000 1.246 297 D CA -0.222 53.779 54.000 0.002 0.000 0.808 297 D CB 0.043 40.828 40.800 -0.025 0.000 1.147 297 D HN -0.241 nan 8.370 nan 0.000 0.527 298 T N 1.328 115.892 114.554 0.016 0.000 2.832 298 T HA 0.362 4.714 4.350 0.003 0.000 0.296 298 T C -0.080 174.586 174.700 -0.056 0.000 0.968 298 T CA -0.323 61.781 62.100 0.007 0.000 1.107 298 T CB 0.764 69.662 68.868 0.050 0.000 0.916 298 T HN 0.120 nan 8.240 nan 0.000 0.517 299 N N 1.564 120.189 118.700 -0.124 0.000 2.966 299 N HA 0.438 5.180 4.740 0.003 0.000 0.314 299 N C -0.730 174.680 175.510 -0.166 0.000 1.397 299 N CA -0.853 52.031 53.050 -0.278 0.000 0.776 299 N CB 1.301 39.298 38.487 -0.816 0.000 1.576 299 N HN 0.351 nan 8.380 nan 0.000 0.592 300 L N 1.561 122.687 121.223 -0.161 0.000 2.410 300 L HA 0.227 4.568 4.340 0.003 0.000 0.273 300 L C 1.055 178.054 176.870 0.215 0.000 1.152 300 L CA -0.452 54.429 54.840 0.068 0.000 0.855 300 L CB 0.274 42.416 42.059 0.137 0.000 1.129 300 L HN 0.584 nan 8.230 nan 0.000 0.463 301 A N 3.301 126.255 122.820 0.223 0.000 2.587 301 A HA 0.166 4.487 4.320 0.003 0.000 0.233 301 A C 0.659 178.474 177.584 0.385 0.000 1.049 301 A CA -0.146 52.043 52.037 0.253 0.000 0.754 301 A CB -0.088 19.005 19.000 0.154 0.000 0.977 301 A HN 0.801 nan 8.150 nan 0.000 0.509 302 S N 2.133 118.032 115.700 0.332 0.000 2.592 302 S HA 0.411 4.883 4.470 0.003 0.000 0.271 302 S C 0.367 175.097 174.600 0.217 0.000 1.326 302 S CA -0.507 57.853 58.200 0.268 0.000 1.024 302 S CB 0.764 64.059 63.200 0.158 0.000 0.921 302 S HN 0.738 nan 8.310 nan 0.000 0.527 303 S N 2.388 118.207 115.700 0.198 0.000 2.546 303 S HA 0.222 4.693 4.470 0.003 0.000 0.290 303 S C 0.759 175.390 174.600 0.052 0.000 1.290 303 S CA -0.438 57.823 58.200 0.102 0.000 1.069 303 S CB -0.229 63.008 63.200 0.061 0.000 0.846 303 S HN 0.872 nan 8.310 nan 0.000 0.495 304 T N 2.113 116.687 114.554 0.033 0.000 2.832 304 T HA 0.418 4.769 4.350 0.003 0.000 0.296 304 T C 0.171 174.882 174.700 0.017 0.000 0.968 304 T CA -0.870 61.251 62.100 0.035 0.000 1.107 304 T CB 0.020 68.912 68.868 0.039 0.000 0.916 304 T HN 0.399 nan 8.240 nan 0.000 0.517 305 L N 3.322 124.555 121.223 0.017 0.000 2.410 305 L HA 0.241 4.582 4.340 0.003 0.000 0.273 305 L C 0.445 177.321 176.870 0.010 0.000 1.152 305 L CA -0.413 54.431 54.840 0.007 0.000 0.855 305 L CB 0.275 42.338 42.059 0.006 0.000 1.129 305 L HN 0.612 nan 8.230 nan 0.000 0.463 306 L N 4.915 126.140 121.223 0.004 0.000 2.828 306 L HA 0.308 4.649 4.340 0.003 0.000 0.233 306 L C 0.356 177.229 176.870 0.004 0.000 1.250 306 L CA -0.454 54.388 54.840 0.004 0.000 1.125 306 L CB -0.121 41.937 42.059 -0.001 0.000 1.432 306 L HN 0.528 nan 8.230 nan 0.000 0.444 307 R N 1.632 122.136 120.500 0.007 0.000 2.763 307 R HA -0.079 4.262 4.340 0.003 0.000 0.348 307 R C 0.004 176.308 176.300 0.006 0.000 0.826 307 R CA 0.151 56.256 56.100 0.008 0.000 1.109 307 R CB -0.259 30.048 30.300 0.012 0.000 0.889 307 R HN 0.440 nan 8.270 nan 0.000 0.402 308 E N 1.991 122.194 120.200 0.004 0.000 3.288 308 E HA -0.111 4.240 4.350 0.003 0.000 0.237 308 E C 0.737 177.340 176.600 0.005 0.000 0.958 308 E CA 1.091 57.493 56.400 0.003 0.000 0.947 308 E CB -0.038 29.664 29.700 0.003 0.000 0.896 308 E HN 0.815 nan 8.360 nan 0.000 0.566 309 G N 1.968 110.770 108.800 0.004 0.000 2.851 309 G HA2 0.065 4.027 3.960 0.003 0.000 0.272 309 G HA3 0.065 4.027 3.960 0.003 0.000 0.272 309 G C -0.371 174.533 174.900 0.007 0.000 1.100 309 G CA -0.348 44.755 45.100 0.005 0.000 1.197 309 G HN 0.781 nan 8.290 nan 0.000 0.561 310 A N 0.963 123.786 122.820 0.006 0.000 2.517 310 A HA 0.746 5.068 4.320 0.003 0.000 0.297 310 A C -0.213 177.374 177.584 0.006 0.000 1.050 310 A CA -0.547 51.495 52.037 0.009 0.000 0.694 310 A CB 1.357 20.363 19.000 0.011 0.000 1.277 310 A HN 0.970 nan 8.150 nan 0.000 0.400 311 N N 1.249 119.954 118.700 0.007 0.000 2.416 311 N HA 0.038 4.779 4.740 0.003 0.000 0.265 311 N C 1.300 176.809 175.510 -0.002 0.000 1.195 311 N CA -0.044 53.008 53.050 0.003 0.000 0.943 311 N CB 0.662 39.152 38.487 0.006 0.000 1.115 311 N HN 0.707 nan 8.380 nan 0.000 0.481 312 R N 2.766 123.261 120.500 -0.008 0.000 2.148 312 R HA -0.023 4.318 4.340 0.003 0.000 0.227 312 R C 1.352 177.634 176.300 -0.030 0.000 1.103 312 R CA 0.961 57.053 56.100 -0.013 0.000 0.983 312 R CB -0.125 30.167 30.300 -0.014 0.000 0.874 312 R HN 0.504 nan 8.270 nan 0.000 0.451 313 E N 1.368 121.548 120.200 -0.035 0.000 2.058 313 E HA -0.157 4.195 4.350 0.003 0.000 0.194 313 E C 1.749 178.301 176.600 -0.081 0.000 0.997 313 E CA 1.670 58.034 56.400 -0.059 0.000 0.801 313 E CB -0.125 29.553 29.700 -0.038 0.000 0.746 313 E HN 0.417 nan 8.360 nan 0.000 0.450 314 I N 0.904 121.451 120.570 -0.039 0.000 2.800 314 I HA -0.231 3.940 4.170 0.003 0.000 0.266 314 I C 1.594 177.694 176.117 -0.027 0.000 1.249 314 I CA 0.658 61.944 61.300 -0.022 0.000 1.458 314 I CB -0.156 37.851 38.000 0.012 0.000 1.093 314 I HN 0.152 nan 8.210 nan 0.000 0.466 315 L N 0.019 121.219 121.223 -0.039 0.000 2.567 315 L HA 0.253 4.595 4.340 0.003 0.000 0.225 315 L C 2.023 178.872 176.870 -0.036 0.000 1.119 315 L CA 0.494 55.329 54.840 -0.007 0.000 0.871 315 L CB -0.485 41.582 42.059 0.013 0.000 1.036 315 L HN 0.453 nan 8.230 nan 0.000 0.459 316 G N 1.858 110.533 108.800 -0.208 0.000 5.186 316 G HA2 -0.362 3.599 3.960 0.003 0.000 0.291 316 G HA3 -0.362 3.599 3.960 0.003 0.000 0.291 316 G C 0.406 175.268 174.900 -0.063 0.000 1.394 316 G CA 0.655 45.490 45.100 -0.442 0.000 1.121 316 G HN 0.270 nan 8.290 nan 0.000 0.802 317 I N 1.757 122.390 120.570 0.105 0.000 2.433 317 I HA 0.471 4.643 4.170 0.003 0.000 0.292 317 I C -0.487 175.677 176.117 0.079 0.000 1.001 317 I CA -0.937 60.440 61.300 0.130 0.000 1.119 317 I CB 1.949 40.056 38.000 0.179 0.000 1.289 317 I HN 0.047 nan 8.210 nan 0.000 0.438 318 I N 7.117 127.721 120.570 0.057 0.000 2.388 318 I HA 0.288 4.459 4.170 0.003 0.000 0.281 318 I C 0.003 176.127 176.117 0.011 0.000 1.046 318 I CA -0.456 60.862 61.300 0.030 0.000 1.187 318 I CB 1.200 39.210 38.000 0.016 0.000 1.351 318 I HN 0.187 nan 8.210 nan 0.000 0.472 319 V N 5.842 125.750 119.914 -0.010 0.000 2.539 319 V HA 0.623 4.745 4.120 0.003 0.000 0.292 319 V C 0.371 176.381 176.094 -0.141 0.000 1.045 319 V CA -0.283 61.959 62.300 -0.096 0.000 0.945 319 V CB 1.768 33.526 31.823 -0.107 0.000 0.993 319 V HN 0.895 nan 8.190 nan 0.000 0.464 320 S N 3.601 119.144 115.700 -0.260 0.000 2.541 320 S HA 0.795 5.267 4.470 0.003 0.000 0.271 320 S C -1.551 172.811 174.600 -0.397 0.000 1.133 320 S CA -0.807 57.267 58.200 -0.210 0.000 0.876 320 S CB 1.412 64.584 63.200 -0.047 0.000 1.105 320 S HN 0.418 nan 8.310 nan 0.000 0.470 321 Y N 0.547 120.673 120.300 -0.291 0.000 2.524 321 Y HA 0.763 5.315 4.550 0.002 0.000 0.344 321 Y C 0.297 175.918 175.900 -0.465 0.000 1.012 321 Y CA -0.831 56.992 58.100 -0.461 0.000 1.068 321 Y CB 2.168 40.145 38.460 -0.806 0.000 1.249 321 Y HN 0.684 nan 8.280 nan 0.000 0.468 322 K N 0.746 121.169 120.400 0.039 0.000 2.532 322 K HA 0.666 4.988 4.320 0.003 0.000 0.265 322 K C -1.885 174.944 176.600 0.381 0.000 0.948 322 K CA -1.025 55.417 56.287 0.259 0.000 0.842 322 K CB 2.955 35.662 32.500 0.345 0.000 1.392 322 K HN 0.302 nan 8.250 nan 0.000 0.436 323 V N 2.309 122.448 119.914 0.376 0.000 2.347 323 V HA 0.283 4.405 4.120 0.003 0.000 0.280 323 V C -0.371 175.803 176.094 0.134 0.000 1.021 323 V CA -0.656 61.771 62.300 0.212 0.000 0.847 323 V CB 1.174 33.058 31.823 0.102 0.000 0.990 323 V HN 0.587 nan 8.190 nan 0.000 0.444 324 K N 4.115 124.572 120.400 0.095 0.000 2.213 324 K HA 0.633 4.955 4.320 0.003 0.000 0.270 324 K C -1.194 175.414 176.600 0.014 0.000 1.002 324 K CA -0.465 55.863 56.287 0.068 0.000 0.868 324 K CB 1.661 34.209 32.500 0.080 0.000 1.093 324 K HN 0.470 nan 8.250 nan 0.000 0.454 325 V N 5.402 125.318 119.914 0.003 0.000 2.311 325 V HA 0.256 4.378 4.120 0.003 0.000 0.275 325 V C -0.410 175.661 176.094 -0.039 0.000 1.022 325 V CA -0.629 61.645 62.300 -0.043 0.000 0.830 325 V CB 0.981 32.788 31.823 -0.026 0.000 1.012 325 V HN 0.706 nan 8.190 nan 0.000 0.452 326 K N 5.357 125.722 120.400 -0.059 0.000 2.244 326 K HA 0.712 5.033 4.320 0.003 0.000 0.260 326 K C -1.165 175.395 176.600 -0.066 0.000 0.951 326 K CA -0.599 55.661 56.287 -0.045 0.000 0.826 326 K CB 1.343 33.826 32.500 -0.029 0.000 1.108 326 K HN 0.574 nan 8.250 nan 0.000 0.433 327 L N 4.091 125.281 121.223 -0.055 0.000 2.317 327 L HA 0.448 4.790 4.340 0.003 0.000 0.281 327 L C -0.533 176.305 176.870 -0.053 0.000 1.024 327 L CA -1.300 53.500 54.840 -0.068 0.000 0.810 327 L CB 1.891 43.912 42.059 -0.063 0.000 1.240 327 L HN 0.361 nan 8.230 nan 0.000 0.427 328 V N 4.042 123.920 119.914 -0.059 0.000 2.192 328 V HA 0.161 4.283 4.120 0.003 0.000 0.264 328 V C 0.531 176.600 176.094 -0.043 0.000 1.155 328 V CA -0.464 61.810 62.300 -0.043 0.000 1.005 328 V CB 0.859 32.659 31.823 -0.039 0.000 1.201 328 V HN 0.473 nan 8.190 nan 0.000 0.468 329 V N 2.679 122.571 119.914 -0.037 0.000 3.237 329 V HA 0.048 4.170 4.120 0.003 0.000 0.305 329 V C 1.594 177.673 176.094 -0.025 0.000 1.096 329 V CA 0.554 62.834 62.300 -0.034 0.000 1.130 329 V CB 1.500 33.307 31.823 -0.026 0.000 1.048 329 V HN 0.806 nan 8.190 nan 0.000 0.484 330 S N 1.188 116.874 115.700 -0.023 0.000 2.446 330 S HA 0.187 4.659 4.470 0.003 0.000 0.225 330 S C 1.007 175.601 174.600 -0.010 0.000 1.016 330 S CA 0.840 59.031 58.200 -0.016 0.000 0.943 330 S CB -0.250 62.941 63.200 -0.017 0.000 0.786 330 S HN 1.181 nan 8.310 nan 0.000 0.508 340 S N 0.440 116.135 115.700 -0.008 0.000 3.027 340 S HA 0.149 4.620 4.470 0.003 0.000 0.809 340 S C -0.445 174.151 174.600 -0.006 0.000 0.729 340 S CA 0.851 59.046 58.200 -0.009 0.000 1.515 340 S CB -1.192 62.003 63.200 -0.008 0.000 1.062 340 S HN 2.545 nan 8.310 nan 0.000 0.682 341 S N 3.088 118.783 115.700 -0.008 0.000 2.569 341 S HA 0.797 5.268 4.470 0.003 0.000 0.280 341 S C -1.734 172.862 174.600 -0.008 0.000 1.111 341 S CA -0.549 57.649 58.200 -0.004 0.000 0.887 341 S CB 1.676 64.876 63.200 -0.000 0.000 1.095 341 S HN 0.673 nan 8.310 nan 0.000 0.476 342 D N 1.481 121.878 120.400 -0.004 0.000 2.502 342 D HA 0.595 5.237 4.640 0.003 0.000 0.249 342 D C -1.195 175.103 176.300 -0.003 0.000 1.092 342 D CA -0.210 53.785 54.000 -0.007 0.000 0.839 342 D CB 1.887 42.684 40.800 -0.005 0.000 1.264 342 D HN 0.319 nan 8.370 nan 0.000 0.511 343 V N 1.316 121.224 119.914 -0.009 0.000 2.604 343 V HA 0.975 5.096 4.120 0.003 0.000 0.305 343 V C -0.224 175.864 176.094 -0.010 0.000 1.043 343 V CA -0.422 61.875 62.300 -0.005 0.000 0.888 343 V CB 1.427 33.247 31.823 -0.006 0.000 0.995 343 V HN 0.802 nan 8.190 nan 0.000 0.429 344 A N 3.583 126.400 122.820 -0.004 0.000 2.511 344 A HA 0.934 5.256 4.320 0.003 0.000 0.293 344 A C -1.693 175.894 177.584 0.006 0.000 1.098 344 A CA -0.403 51.633 52.037 -0.002 0.000 0.643 344 A CB 1.872 20.873 19.000 0.001 0.000 1.302 344 A HN 1.501 nan 8.150 nan 0.000 0.446 345 V N -0.181 119.742 119.914 0.016 0.000 3.048 345 V HA 0.605 4.726 4.120 0.003 0.000 0.303 345 V C -1.442 174.680 176.094 0.048 0.000 1.214 345 V CA -0.455 61.861 62.300 0.026 0.000 0.984 345 V CB 2.055 33.890 31.823 0.019 0.000 1.054 345 V HN 1.004 nan 8.190 nan 0.000 0.430 346 E N 4.866 125.105 120.200 0.064 0.000 2.212 346 E HA 0.650 5.001 4.350 0.003 0.000 0.270 346 E C -1.440 175.227 176.600 0.111 0.000 0.956 346 E CA -0.815 55.646 56.400 0.101 0.000 0.825 346 E CB 2.537 32.314 29.700 0.129 0.000 1.167 346 E HN 0.557 nan 8.360 nan 0.000 0.400 347 L N 3.260 124.575 121.223 0.152 0.000 2.372 347 L HA 0.401 4.743 4.340 0.003 0.000 0.274 347 L C -2.299 174.724 176.870 0.255 0.000 0.988 347 L CA -2.133 52.810 54.840 0.172 0.000 0.833 347 L CB 1.737 43.891 42.059 0.158 0.000 1.236 347 L HN 0.286 nan 8.230 nan 0.000 0.410 348 P HA 0.369 nan 4.420 nan 0.000 0.274 348 P C -1.137 176.365 177.300 0.336 0.000 1.246 348 P CA -0.141 63.077 63.100 0.198 0.000 0.795 348 P CB 1.147 32.912 31.700 0.109 0.000 1.006 349 F N -3.116 116.914 119.950 0.132 0.000 2.746 349 F HA 0.413 4.941 4.527 0.002 0.000 0.311 349 F C -1.677 174.205 175.800 0.137 0.000 1.135 349 F CA -0.786 57.303 58.000 0.149 0.000 0.954 349 F CB 0.260 39.396 39.000 0.227 0.000 1.276 349 F HN 0.072 nan 8.300 nan 0.000 0.440 350 T N 3.635 118.350 114.554 0.269 0.000 2.837 350 T HA 0.588 4.940 4.350 0.003 0.000 0.285 350 T C -1.080 173.718 174.700 0.162 0.000 0.984 350 T CA -0.361 61.787 62.100 0.081 0.000 1.049 350 T CB 1.322 70.184 68.868 -0.009 0.000 0.947 350 T HN 0.770 nan 8.240 nan 0.000 0.472 351 L N 5.179 126.423 121.223 0.035 0.000 2.295 351 L HA 0.550 4.892 4.340 0.003 0.000 0.281 351 L C -0.576 176.201 176.870 -0.154 0.000 1.018 351 L CA -0.351 54.473 54.840 -0.028 0.000 0.841 351 L CB 0.409 42.357 42.059 -0.187 0.000 1.218 351 L HN 0.490 nan 8.230 nan 0.000 0.424 352 M N 2.546 121.959 119.600 -0.311 0.000 2.705 352 M HA 0.421 4.903 4.480 0.003 0.000 0.272 352 M C -0.207 175.922 176.300 -0.284 0.000 1.172 352 M CA -0.453 54.691 55.300 -0.260 0.000 0.901 352 M CB 0.662 33.077 32.600 -0.307 0.000 1.516 352 M HN 0.564 nan 8.290 nan 0.000 0.530 353 H N 0.729 119.763 119.070 -0.060 0.000 2.457 353 H HA 0.441 4.999 4.556 0.002 0.000 0.335 353 H C -2.519 173.020 175.328 0.353 0.000 1.115 353 H CA -1.943 54.126 56.048 0.036 0.000 1.219 353 H CB 1.444 31.283 29.762 0.128 0.000 1.471 353 H HN 0.118 nan 8.280 nan 0.000 0.491 354 P HA -0.053 nan 4.420 nan 0.000 0.267 354 P C -0.454 176.907 177.300 0.103 0.000 1.195 354 P CA 0.372 63.580 63.100 0.180 0.000 0.773 354 P CB 0.783 32.509 31.700 0.043 0.000 0.837 355 K N 3.454 123.712 120.400 -0.238 0.000 2.185 355 K HA 0.322 4.643 4.320 0.003 0.000 0.271 355 K C -1.760 174.686 176.600 -0.258 0.000 1.013 355 K CA -1.423 54.540 56.287 -0.540 0.000 0.943 355 K CB -0.403 31.643 32.500 -0.757 0.000 0.998 355 K HN 0.310 nan 8.250 nan 0.000 0.468 385 D N -1.029 119.330 120.400 -0.069 0.000 3.740 385 D HA -0.174 4.468 4.640 0.003 0.000 0.147 385 D C 0.581 176.803 176.300 -0.130 0.000 0.885 385 D CA 2.259 56.212 54.000 -0.079 0.000 1.051 385 D CB -0.413 40.352 40.800 -0.058 0.000 0.480 385 D HN 0.943 nan 8.370 nan 0.000 0.469 386 I N -1.235 119.236 120.570 -0.164 0.000 3.334 386 I HA 0.539 4.710 4.170 0.003 0.000 0.316 386 I C -1.014 174.934 176.117 -0.281 0.000 1.251 386 I CA -0.584 60.529 61.300 -0.312 0.000 0.929 386 I CB 2.151 39.861 38.000 -0.483 0.000 1.317 386 I HN 0.237 nan 8.210 nan 0.000 0.479 387 V N 2.652 122.320 119.914 -0.410 0.000 2.934 387 V HA 0.207 4.328 4.120 0.003 0.000 0.254 387 V C -1.026 174.954 176.094 -0.190 0.000 0.984 387 V CA -0.427 61.748 62.300 -0.209 0.000 0.938 387 V CB 1.259 33.008 31.823 -0.123 0.000 1.046 387 V HN 0.440 nan 8.190 nan 0.000 0.505 388 F N 2.650 122.606 119.950 0.011 0.000 2.443 388 F HA 0.541 5.069 4.527 0.003 0.000 0.353 388 F C 1.014 176.851 175.800 0.061 0.000 1.101 388 F CA 0.379 58.406 58.000 0.046 0.000 1.226 388 F CB 0.877 39.938 39.000 0.102 0.000 1.140 388 F HN 0.425 nan 8.300 nan 0.000 0.557 389 E N 1.562 121.924 120.200 0.271 0.000 2.369 389 E HA 0.253 4.604 4.350 0.003 0.000 0.270 389 E C -1.486 175.314 176.600 0.335 0.000 0.909 389 E CA -1.111 55.453 56.400 0.273 0.000 0.775 389 E CB 1.878 31.768 29.700 0.316 0.000 1.270 389 E HN 0.412 nan 8.360 nan 0.000 0.445 390 D N 1.369 121.923 120.400 0.257 0.000 2.277 390 D HA 0.043 4.685 4.640 0.003 0.000 0.249 390 D C 0.519 176.979 176.300 0.266 0.000 1.134 390 D CA 0.009 54.148 54.000 0.232 0.000 0.863 390 D CB 0.894 41.782 40.800 0.148 0.000 1.143 390 D HN 0.375 nan 8.370 nan 0.000 0.458 391 F N 3.194 123.234 119.950 0.150 0.000 2.087 391 F HA -0.237 4.292 4.527 0.002 0.000 0.299 391 F C 1.397 177.190 175.800 -0.011 0.000 1.100 391 F CA 1.831 59.866 58.000 0.058 0.000 1.226 391 F CB -0.136 38.899 39.000 0.059 0.000 0.983 391 F HN 0.577 nan 8.300 nan 0.000 0.479 392 A N 1.144 124.082 122.820 0.197 0.000 2.136 392 A HA -0.147 4.175 4.320 0.003 0.000 0.274 392 A C 0.467 178.079 177.584 0.046 0.000 1.388 392 A CA 1.510 53.610 52.037 0.104 0.000 0.741 392 A CB -1.562 17.467 19.000 0.049 0.000 1.173 392 A HN 0.736 nan 8.150 nan 0.000 0.329 393 R N 0.000 120.613 120.500 0.188 0.000 2.786 393 R HA 0.000 4.342 4.340 0.003 0.000 0.208 393 R CA 0.000 56.164 56.100 0.106 0.000 0.921 393 R CB 0.000 30.140 30.300 -0.266 0.000 0.687 393 R HN 0.000 nan 8.270 nan 0.000 0.535