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 3mpv_1_B DATA FIRST_RESID 2 DATA SEQUENCE PALDLIRPSV TAMRVIASVN ADFARELKLP PHIRSLGLIS ADSDDVTYIA DATA SEQUENCE ADEATKQAMV EVVYGRSLXX XXXXXXXXXX XEVLIMLGGP NPAEVRAGLD DATA SEQUENCE AMIAHIENGA AFQWANDAQD TAFLAHVVSR TGSYLSSTAG ITLGDPMAYL DATA SEQUENCE VAPPLEATYG IDAALKSADV QLATYVPPPX XTNYSAAFLT GSQAACKAAC DATA SEQUENCE NAFTDAVLEI ARNPI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.412 177.300 0.186 0.000 1.155 2 P CA 0.000 63.166 63.100 0.110 0.000 0.800 2 P CB 0.000 31.709 31.700 0.015 0.000 0.726 3 A N 0.730 123.631 122.820 0.136 0.000 1.968 3 A HA -0.223 4.097 4.320 -0.000 0.000 0.227 3 A C 1.339 179.055 177.584 0.219 0.000 1.381 3 A CA 2.634 54.759 52.037 0.147 0.000 0.697 3 A CB -0.848 18.212 19.000 0.101 0.000 0.836 3 A HN 0.329 nan 8.150 nan 0.000 0.497 4 L N -1.319 120.036 121.223 0.220 0.000 3.573 4 L HA 0.189 4.528 4.340 -0.000 0.000 0.335 4 L C -1.133 175.857 176.870 0.200 0.000 1.321 4 L CA -0.629 54.352 54.840 0.236 0.000 1.009 4 L CB 0.477 42.648 42.059 0.187 0.000 1.417 4 L HN 0.158 nan 8.230 nan 0.000 0.619 5 D N 2.400 122.950 120.400 0.250 0.000 2.487 5 D HA 0.098 4.738 4.640 -0.000 0.000 0.243 5 D C 0.430 176.835 176.300 0.176 0.000 1.154 5 D CA 0.054 54.184 54.000 0.217 0.000 0.876 5 D CB 1.716 42.666 40.800 0.250 0.000 1.161 5 D HN -0.071 nan 8.370 nan 0.000 0.478 6 L N 2.002 123.278 121.223 0.088 0.000 2.453 6 L HA 0.031 4.371 4.340 -0.000 0.000 0.274 6 L C 0.675 177.577 176.870 0.052 0.000 1.270 6 L CA 0.728 55.580 54.840 0.020 0.000 0.822 6 L CB 0.070 42.137 42.059 0.013 0.000 1.091 6 L HN 0.457 nan 8.230 nan 0.000 0.546 7 I N 1.537 122.102 120.570 -0.008 0.000 2.603 7 I HA 0.130 4.300 4.170 -0.000 0.000 0.276 7 I C 0.083 176.206 176.117 0.011 0.000 1.133 7 I CA -0.506 60.817 61.300 0.038 0.000 1.070 7 I CB 0.943 38.893 38.000 -0.084 0.000 1.215 7 I HN 0.650 nan 8.210 nan 0.000 0.487 8 R N 5.889 126.404 120.500 0.025 0.000 2.538 8 R HA 0.348 4.688 4.340 -0.000 0.000 0.282 8 R C -2.545 173.753 176.300 -0.002 0.000 1.009 8 R CA -0.700 55.401 56.100 0.001 0.000 1.063 8 R CB -0.321 29.983 30.300 0.006 0.000 0.945 8 R HN 0.150 nan 8.270 nan 0.000 0.414 9 P HA 0.280 nan 4.420 nan 0.000 0.283 9 P C -1.268 176.016 177.300 -0.026 0.000 1.278 9 P CA -0.832 62.252 63.100 -0.028 0.000 0.834 9 P CB 1.661 33.337 31.700 -0.041 0.000 1.150 10 S N -1.587 114.096 115.700 -0.028 0.000 2.584 10 S HA 0.233 4.703 4.470 -0.000 0.000 0.280 10 S C -0.744 173.842 174.600 -0.023 0.000 1.162 10 S CA -0.856 57.330 58.200 -0.023 0.000 0.951 10 S CB 0.072 63.263 63.200 -0.015 0.000 1.108 10 S HN 0.124 nan 8.310 nan 0.000 0.464 11 V N 3.956 123.856 119.914 -0.022 0.000 2.699 11 V HA -0.023 4.097 4.120 -0.000 0.000 0.296 11 V C 2.060 178.144 176.094 -0.016 0.000 1.030 11 V CA 1.497 63.786 62.300 -0.019 0.000 1.219 11 V CB -0.489 31.326 31.823 -0.015 0.000 0.848 11 V HN 1.167 nan 8.190 nan 0.000 0.468 12 T N 1.417 115.961 114.554 -0.017 0.000 3.060 12 T HA 0.583 4.933 4.350 -0.000 0.000 0.249 12 T C 0.400 175.093 174.700 -0.012 0.000 1.079 12 T CA 0.482 62.574 62.100 -0.014 0.000 1.013 12 T CB 0.316 69.174 68.868 -0.015 0.000 0.975 12 T HN 1.444 nan 8.240 nan 0.000 0.518 13 A N 1.088 123.900 122.820 -0.013 0.000 2.586 13 A HA 0.628 4.948 4.320 -0.000 0.000 0.296 13 A C -0.983 176.593 177.584 -0.013 0.000 1.040 13 A CA -0.781 51.249 52.037 -0.012 0.000 0.701 13 A CB 0.864 19.857 19.000 -0.012 0.000 1.277 13 A HN 0.874 nan 8.150 nan 0.000 0.413 14 M N 0.476 120.069 119.600 -0.011 0.000 2.833 14 M HA 0.950 5.429 4.480 -0.000 0.000 0.270 14 M C -1.278 175.018 176.300 -0.008 0.000 1.209 14 M CA -0.619 54.674 55.300 -0.011 0.000 0.826 14 M CB 2.014 34.608 32.600 -0.010 0.000 1.657 14 M HN 1.186 nan 8.290 nan 0.000 0.492 15 R N 0.463 120.959 120.500 -0.007 0.000 2.825 15 R HA 0.707 5.047 4.340 -0.000 0.000 0.274 15 R C -2.512 173.787 176.300 -0.002 0.000 1.026 15 R CA -0.535 55.562 56.100 -0.004 0.000 0.867 15 R CB 2.259 32.557 30.300 -0.004 0.000 1.268 15 R HN 0.646 nan 8.270 nan 0.000 0.491 16 V N 4.381 124.297 119.914 0.002 0.000 2.531 16 V HA 0.537 4.657 4.120 -0.000 0.000 0.301 16 V C -0.526 175.574 176.094 0.010 0.000 1.034 16 V CA -0.773 61.529 62.300 0.004 0.000 0.865 16 V CB 1.950 33.775 31.823 0.003 0.000 0.995 16 V HN 0.513 nan 8.190 nan 0.000 0.424 17 I N 4.106 124.685 120.570 0.015 0.000 2.304 17 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 17 I C 1.355 177.482 176.117 0.018 0.000 1.018 17 I CA -0.127 61.188 61.300 0.025 0.000 1.260 17 I CB 0.998 39.023 38.000 0.042 0.000 1.390 17 I HN 0.724 nan 8.210 nan 0.000 0.475 18 A N 4.866 127.695 122.820 0.016 0.000 2.019 18 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 18 A C 1.183 178.774 177.584 0.013 0.000 1.164 18 A CA 1.271 53.315 52.037 0.012 0.000 0.644 18 A CB 0.005 19.012 19.000 0.011 0.000 0.805 18 A HN 0.675 nan 8.150 nan 0.000 0.449 19 S N -0.420 115.291 115.700 0.019 0.000 2.357 19 S HA 0.378 4.848 4.470 -0.000 0.000 0.209 19 S C -0.583 174.035 174.600 0.031 0.000 0.981 19 S CA -0.208 58.003 58.200 0.018 0.000 1.106 19 S CB 0.190 63.400 63.200 0.017 0.000 1.266 19 S HN 1.108 nan 8.310 nan 0.000 0.410 20 V N 3.552 123.481 119.914 0.026 0.000 2.617 20 V HA 0.310 4.429 4.120 -0.000 0.000 0.304 20 V C 0.612 176.745 176.094 0.065 0.000 1.040 20 V CA -0.235 62.094 62.300 0.049 0.000 1.149 20 V CB -0.295 31.516 31.823 -0.020 0.000 0.914 20 V HN 0.925 nan 8.190 nan 0.000 0.487 21 N N 4.221 122.994 118.700 0.122 0.000 2.412 21 N HA 0.284 5.024 4.740 -0.000 0.000 0.254 21 N C 1.117 176.694 175.510 0.112 0.000 1.232 21 N CA 0.472 53.588 53.050 0.110 0.000 0.880 21 N CB 1.351 39.917 38.487 0.133 0.000 1.076 21 N HN 1.002 nan 8.380 nan 0.000 0.458 22 A N 3.397 126.257 122.820 0.067 0.000 1.842 22 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 22 A C 1.831 179.454 177.584 0.064 0.000 1.206 22 A CA 2.132 54.195 52.037 0.044 0.000 0.630 22 A CB -1.236 17.781 19.000 0.028 0.000 0.839 22 A HN 0.939 nan 8.150 nan 0.000 0.447 23 D N -1.883 118.565 120.400 0.080 0.000 2.271 23 D HA -0.168 4.472 4.640 -0.000 0.000 0.207 23 D C 1.468 177.871 176.300 0.172 0.000 0.983 23 D CA 1.166 55.221 54.000 0.093 0.000 0.878 23 D CB -0.232 40.613 40.800 0.075 0.000 0.920 23 D HN 0.325 nan 8.370 nan 0.000 0.479 24 F N 0.684 120.632 119.950 -0.003 0.000 2.293 24 F HA 0.211 4.738 4.527 -0.000 0.000 0.297 24 F C 2.137 177.937 175.800 -0.000 0.000 1.089 24 F CA 0.911 58.910 58.000 -0.001 0.000 1.377 24 F CB -0.829 38.169 39.000 -0.004 0.000 1.051 24 F HN 0.001 nan 8.300 nan 0.000 0.511 25 A N 1.239 124.005 122.820 -0.090 0.000 1.892 25 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 25 A C 2.451 179.958 177.584 -0.127 0.000 1.188 25 A CA 1.945 53.877 52.037 -0.176 0.000 0.631 25 A CB -0.759 18.187 19.000 -0.091 0.000 0.822 25 A HN 0.419 nan 8.150 nan 0.000 0.447 26 R N -0.333 120.144 120.500 -0.038 0.000 2.097 26 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 26 R C 1.895 178.191 176.300 -0.006 0.000 1.135 26 R CA 1.540 57.632 56.100 -0.013 0.000 0.934 26 R CB -0.554 29.757 30.300 0.017 0.000 0.846 26 R HN 0.606 nan 8.270 nan 0.000 0.431 27 E N 0.751 120.975 120.200 0.040 0.000 2.409 27 E HA -0.107 4.243 4.350 -0.000 0.000 0.198 27 E C 1.862 178.467 176.600 0.008 0.000 1.024 27 E CA 0.688 57.129 56.400 0.067 0.000 0.861 27 E CB 0.061 29.862 29.700 0.168 0.000 0.788 27 E HN 0.433 nan 8.360 nan 0.000 0.521 28 L N 0.053 121.204 121.223 -0.119 0.000 2.567 28 L HA 0.093 4.433 4.340 -0.000 0.000 0.225 28 L C 0.603 177.419 176.870 -0.091 0.000 1.119 28 L CA 0.036 54.775 54.840 -0.168 0.000 0.871 28 L CB -0.093 41.725 42.059 -0.402 0.000 1.036 28 L HN -0.021 nan 8.230 nan 0.000 0.459 29 K N 1.077 121.434 120.400 -0.072 0.000 3.035 29 K HA -0.173 4.147 4.320 -0.000 0.000 0.262 29 K C -0.163 176.396 176.600 -0.068 0.000 1.024 29 K CA 0.331 56.587 56.287 -0.051 0.000 0.748 29 K CB -1.442 31.043 32.500 -0.025 0.000 1.247 29 K HN 0.305 nan 8.250 nan 0.000 0.482 30 L N 1.554 122.717 121.223 -0.099 0.000 2.416 30 L HA 0.208 4.548 4.340 -0.000 0.000 0.272 30 L C -1.075 175.713 176.870 -0.136 0.000 1.161 30 L CA -1.617 53.158 54.840 -0.108 0.000 0.845 30 L CB 0.014 41.994 42.059 -0.131 0.000 1.119 30 L HN -0.006 nan 8.230 nan 0.000 0.464 31 P HA 0.177 nan 4.420 nan 0.000 0.274 31 P C -2.360 174.682 177.300 -0.429 0.000 1.260 31 P CA -1.325 61.567 63.100 -0.345 0.000 0.793 31 P CB -0.019 31.367 31.700 -0.523 0.000 1.048 32 P HA -0.040 nan 4.420 nan 0.000 0.240 32 P C 1.246 178.418 177.300 -0.214 0.000 1.190 32 P CA 1.023 63.964 63.100 -0.265 0.000 0.781 32 P CB -0.307 31.305 31.700 -0.146 0.000 0.931 33 H N -1.167 117.896 119.070 -0.012 0.000 2.423 33 H HA 0.009 4.564 4.556 -0.000 0.000 0.297 33 H C 0.670 175.990 175.328 -0.013 0.000 1.075 33 H CA 0.455 56.497 56.048 -0.010 0.000 1.342 33 H CB -0.774 28.983 29.762 -0.009 0.000 1.395 33 H HN 0.051 nan 8.280 nan 0.000 0.530 34 I N 3.214 123.758 120.570 -0.045 0.000 2.455 34 I HA -0.009 4.160 4.170 -0.000 0.000 0.303 34 I C 0.975 177.073 176.117 -0.032 0.000 1.180 34 I CA 0.325 61.617 61.300 -0.014 0.000 1.469 34 I CB 0.299 38.274 38.000 -0.042 0.000 1.480 34 I HN 0.054 nan 8.210 nan 0.000 0.669 35 R N 1.841 122.338 120.500 -0.005 0.000 2.221 35 R HA 0.233 4.573 4.340 -0.000 0.000 0.195 35 R C 0.783 177.081 176.300 -0.003 0.000 0.956 35 R CA 0.417 56.512 56.100 -0.007 0.000 1.064 35 R CB 0.141 30.444 30.300 0.005 0.000 1.049 35 R HN 0.410 nan 8.270 nan 0.000 0.534 36 S N -0.431 115.270 115.700 0.001 0.000 2.718 36 S HA 0.715 5.185 4.470 -0.000 0.000 0.292 36 S C -1.228 173.369 174.600 -0.006 0.000 1.125 36 S CA -0.516 57.685 58.200 0.002 0.000 1.013 36 S CB 1.359 64.563 63.200 0.006 0.000 1.192 36 S HN 0.049 nan 8.310 nan 0.000 0.535 37 L N 0.128 121.348 121.223 -0.004 0.000 2.830 37 L HA 0.565 4.905 4.340 -0.000 0.000 0.259 37 L C -0.806 176.061 176.870 -0.006 0.000 0.926 37 L CA 0.136 54.969 54.840 -0.011 0.000 0.993 37 L CB 0.849 42.892 42.059 -0.026 0.000 1.589 37 L HN 0.786 nan 8.230 nan 0.000 0.460 38 G N 4.374 113.169 108.800 -0.009 0.000 2.461 38 G HA2 0.708 4.668 3.960 -0.000 0.000 0.323 38 G HA3 0.708 4.668 3.960 -0.000 0.000 0.323 38 G C -1.589 173.301 174.900 -0.017 0.000 1.229 38 G CA -0.591 44.504 45.100 -0.009 0.000 0.941 38 G HN 0.597 nan 8.290 nan 0.000 0.477 39 L N 1.986 123.198 121.223 -0.018 0.000 2.342 39 L HA 0.772 5.112 4.340 -0.000 0.000 0.271 39 L C -0.232 176.625 176.870 -0.022 0.000 1.008 39 L CA -0.998 53.824 54.840 -0.030 0.000 0.818 39 L CB 2.272 44.311 42.059 -0.033 0.000 1.296 39 L HN 0.476 nan 8.230 nan 0.000 0.427 40 I N 0.287 120.843 120.570 -0.023 0.000 2.793 40 I HA 0.433 4.603 4.170 -0.000 0.000 0.295 40 I C -1.628 174.480 176.117 -0.015 0.000 1.610 40 I CA 0.165 61.455 61.300 -0.016 0.000 0.986 40 I CB 2.412 40.404 38.000 -0.013 0.000 1.402 40 I HN 0.730 nan 8.210 nan 0.000 0.500 41 S N 3.783 119.473 115.700 -0.016 0.000 2.556 41 S HA 1.014 5.484 4.470 -0.000 0.000 0.271 41 S C -0.736 173.850 174.600 -0.024 0.000 1.135 41 S CA -0.068 58.122 58.200 -0.016 0.000 0.858 41 S CB 2.002 65.193 63.200 -0.015 0.000 1.114 41 S HN 1.007 nan 8.310 nan 0.000 0.468 42 A N 0.915 123.715 122.820 -0.034 0.000 2.791 42 A HA 0.703 5.023 4.320 -0.000 0.000 0.309 42 A C -0.610 176.940 177.584 -0.056 0.000 1.200 42 A CA -0.541 51.470 52.037 -0.044 0.000 0.635 42 A CB -0.127 18.842 19.000 -0.052 0.000 1.393 42 A HN 0.627 nan 8.150 nan 0.000 0.557 43 D N 0.610 120.971 120.400 -0.065 0.000 2.178 43 D HA 0.079 4.719 4.640 -0.000 0.000 0.217 43 D C 0.640 176.868 176.300 -0.121 0.000 0.992 43 D CA 1.579 55.532 54.000 -0.078 0.000 0.895 43 D CB -0.646 40.110 40.800 -0.073 0.000 1.031 43 D HN 0.447 nan 8.370 nan 0.000 0.453 44 S N 2.389 118.008 115.700 -0.135 0.000 2.545 44 S HA 0.042 4.512 4.470 -0.000 0.000 0.275 44 S C 1.081 175.565 174.600 -0.194 0.000 1.299 44 S CA -0.786 57.308 58.200 -0.177 0.000 1.048 44 S CB 1.480 64.658 63.200 -0.037 0.000 0.938 44 S HN 0.218 nan 8.310 nan 0.000 0.496 45 D N 2.832 123.097 120.400 -0.225 0.000 2.137 45 D HA -0.253 4.387 4.640 -0.000 0.000 0.189 45 D C 0.552 176.518 176.300 -0.556 0.000 0.998 45 D CA 1.667 55.489 54.000 -0.296 0.000 0.839 45 D CB -0.349 40.382 40.800 -0.115 0.000 0.962 45 D HN 0.650 nan 8.370 nan 0.000 0.446 46 D N -0.031 120.205 120.400 -0.273 0.000 2.366 46 D HA 0.046 4.686 4.640 -0.000 0.000 0.205 46 D C 2.382 178.472 176.300 -0.350 0.000 1.022 46 D CA 0.019 53.812 54.000 -0.344 0.000 0.868 46 D CB 0.711 41.221 40.800 -0.483 0.000 0.953 46 D HN 0.111 nan 8.370 nan 0.000 0.514 47 V N 1.609 121.362 119.914 -0.268 0.000 2.252 47 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 47 V C 2.567 178.573 176.094 -0.146 0.000 1.056 47 V CA 1.963 64.138 62.300 -0.209 0.000 1.022 47 V CB -0.844 30.898 31.823 -0.135 0.000 0.641 47 V HN 0.205 nan 8.190 nan 0.000 0.445 48 T N -1.244 113.201 114.554 -0.182 0.000 2.881 48 T HA -0.172 4.178 4.350 -0.000 0.000 0.270 48 T C 1.629 176.318 174.700 -0.018 0.000 1.068 48 T CA 1.619 63.648 62.100 -0.119 0.000 1.131 48 T CB -0.347 68.433 68.868 -0.147 0.000 0.871 48 T HN 0.584 nan 8.240 nan 0.000 0.479 49 Y N 0.627 120.947 120.300 0.033 0.000 2.184 49 Y HA -0.061 4.489 4.550 -0.000 0.000 0.290 49 Y C 2.477 178.465 175.900 0.147 0.000 1.129 49 Y CA -0.015 58.161 58.100 0.127 0.000 1.144 49 Y CB -0.186 38.490 38.460 0.359 0.000 0.995 49 Y HN 0.098 nan 8.280 nan 0.000 0.513 50 I N 0.725 121.448 120.570 0.254 0.000 2.052 50 I HA -0.370 3.799 4.170 -0.000 0.000 0.235 50 I C 2.714 178.884 176.117 0.088 0.000 1.046 50 I CA 1.656 63.069 61.300 0.189 0.000 1.308 50 I CB -1.818 36.213 38.000 0.051 0.000 1.031 50 I HN 0.181 nan 8.210 nan 0.000 0.395 51 A N 0.725 123.563 122.820 0.030 0.000 2.117 51 A HA -0.241 4.079 4.320 -0.000 0.000 0.224 51 A C 2.473 180.040 177.584 -0.028 0.000 1.167 51 A CA 2.515 54.555 52.037 0.005 0.000 0.664 51 A CB -0.808 18.206 19.000 0.025 0.000 0.811 51 A HN 0.573 nan 8.150 nan 0.000 0.470 52 A N -0.577 122.231 122.820 -0.020 0.000 1.843 52 A HA -0.051 4.269 4.320 -0.000 0.000 0.213 52 A C 1.874 179.413 177.584 -0.075 0.000 1.202 52 A CA 1.638 53.613 52.037 -0.103 0.000 0.607 52 A CB -0.683 18.160 19.000 -0.260 0.000 0.847 52 A HN 0.457 nan 8.150 nan 0.000 0.445 53 D N -0.173 120.248 120.400 0.034 0.000 2.269 53 D HA -0.263 4.377 4.640 -0.000 0.000 0.191 53 D C 1.784 178.080 176.300 -0.007 0.000 1.007 53 D CA 2.097 56.155 54.000 0.097 0.000 0.855 53 D CB -0.391 40.505 40.800 0.160 0.000 0.979 53 D HN 0.452 nan 8.370 nan 0.000 0.452 54 E N -0.539 119.614 120.200 -0.078 0.000 2.233 54 E HA -0.177 4.173 4.350 -0.000 0.000 0.199 54 E C 1.806 178.317 176.600 -0.149 0.000 1.004 54 E CA 1.395 57.684 56.400 -0.184 0.000 0.819 54 E CB -0.422 28.993 29.700 -0.476 0.000 0.738 54 E HN 0.365 nan 8.360 nan 0.000 0.478 55 A N -0.302 122.455 122.820 -0.106 0.000 1.898 55 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 55 A C 2.440 179.994 177.584 -0.050 0.000 1.181 55 A CA 2.206 54.201 52.037 -0.071 0.000 0.620 55 A CB -1.302 17.664 19.000 -0.057 0.000 0.819 55 A HN 0.497 nan 8.150 nan 0.000 0.442 56 T N -1.130 113.401 114.554 -0.040 0.000 2.759 56 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 56 T C 1.686 176.372 174.700 -0.023 0.000 1.042 56 T CA 1.759 63.848 62.100 -0.018 0.000 1.140 56 T CB -0.412 68.463 68.868 0.012 0.000 0.864 56 T HN 0.599 nan 8.240 nan 0.000 0.455 57 K N 0.577 120.955 120.400 -0.036 0.000 2.228 57 K HA 0.100 4.420 4.320 -0.000 0.000 0.202 57 K C 2.536 179.115 176.600 -0.034 0.000 1.051 57 K CA 0.629 56.895 56.287 -0.035 0.000 0.960 57 K CB 0.043 32.519 32.500 -0.040 0.000 0.743 57 K HN 0.367 nan 8.250 nan 0.000 0.458 58 Q N -0.095 119.679 119.800 -0.043 0.000 2.408 58 Q HA 0.201 4.541 4.340 -0.000 0.000 0.205 58 Q C 0.366 176.355 176.000 -0.018 0.000 0.919 58 Q CA 0.265 56.051 55.803 -0.028 0.000 0.932 58 Q CB 1.039 29.760 28.738 -0.028 0.000 1.058 58 Q HN 0.195 nan 8.270 nan 0.000 0.517 59 A N 0.472 123.279 122.820 -0.021 0.000 2.479 59 A HA 0.622 4.941 4.320 -0.000 0.000 0.296 59 A C -0.846 176.729 177.584 -0.015 0.000 1.121 59 A CA -0.699 51.330 52.037 -0.015 0.000 0.743 59 A CB 1.246 20.239 19.000 -0.012 0.000 1.323 59 A HN 0.198 nan 8.150 nan 0.000 0.415 60 M N 2.795 122.387 119.600 -0.013 0.000 3.213 60 M HA 0.417 4.897 4.480 -0.000 0.000 0.275 60 M C -0.897 175.399 176.300 -0.006 0.000 1.424 60 M CA -0.125 55.166 55.300 -0.015 0.000 1.561 60 M CB -1.012 31.577 32.600 -0.017 0.000 1.109 60 M HN 0.683 nan 8.290 nan 0.000 0.552 61 V N 0.463 120.374 119.914 -0.005 0.000 3.130 61 V HA 0.813 4.933 4.120 -0.000 0.000 0.310 61 V C -1.325 174.774 176.094 0.010 0.000 1.158 61 V CA -0.904 61.398 62.300 0.003 0.000 1.029 61 V CB 2.176 33.995 31.823 -0.006 0.000 1.057 61 V HN 0.588 nan 8.190 nan 0.000 0.436 62 E N 0.637 120.851 120.200 0.024 0.000 2.292 62 E HA 0.570 4.920 4.350 -0.000 0.000 0.272 62 E C -1.149 175.471 176.600 0.032 0.000 0.881 62 E CA -0.756 55.667 56.400 0.040 0.000 0.754 62 E CB 2.255 31.992 29.700 0.063 0.000 1.201 62 E HN 0.774 nan 8.360 nan 0.000 0.425 63 V N 5.706 125.632 119.914 0.020 0.000 2.441 63 V HA -0.060 4.060 4.120 -0.000 0.000 0.279 63 V C 1.228 177.373 176.094 0.086 0.000 0.990 63 V CA 0.451 62.741 62.300 -0.016 0.000 1.116 63 V CB 0.259 31.928 31.823 -0.257 0.000 0.977 63 V HN 0.753 nan 8.190 nan 0.000 0.470 64 V N 5.168 125.127 119.914 0.076 0.000 2.407 64 V HA -0.003 4.117 4.120 -0.000 0.000 0.245 64 V C 0.437 176.625 176.094 0.156 0.000 1.041 64 V CA 1.295 63.650 62.300 0.092 0.000 1.040 64 V CB -0.164 31.692 31.823 0.056 0.000 0.671 64 V HN 0.837 nan 8.190 nan 0.000 0.455 65 Y N -1.165 119.145 120.300 0.017 0.000 2.470 65 Y HA 0.648 5.198 4.550 -0.000 0.000 0.341 65 Y C -0.361 175.566 175.900 0.047 0.000 1.021 65 Y CA -0.490 57.633 58.100 0.038 0.000 1.025 65 Y CB 2.014 40.489 38.460 0.026 0.000 1.266 65 Y HN -0.018 nan 8.280 nan 0.000 0.448 66 G N 6.162 115.077 108.800 0.192 0.000 2.618 66 G HA2 0.619 4.579 3.960 -0.000 0.000 0.280 66 G HA3 0.619 4.579 3.960 -0.000 0.000 0.280 66 G C -2.035 172.934 174.900 0.115 0.000 1.458 66 G CA -0.866 44.415 45.100 0.301 0.000 1.224 66 G HN 0.665 nan 8.290 nan 0.000 0.576 67 R N 0.705 121.439 120.500 0.390 0.000 2.643 67 R HA 0.566 4.906 4.340 -0.000 0.000 0.269 67 R C -0.622 175.891 176.300 0.355 0.000 1.037 67 R CA -0.847 55.407 56.100 0.257 0.000 0.894 67 R CB 2.280 32.628 30.300 0.080 0.000 1.238 67 R HN 0.676 nan 8.270 nan 0.000 0.459 68 S N 2.493 118.357 115.700 0.274 0.000 2.508 68 S HA 0.474 4.944 4.470 -0.000 0.000 0.284 68 S C 0.366 175.044 174.600 0.130 0.000 1.192 68 S CA -1.023 57.282 58.200 0.174 0.000 1.070 68 S CB 1.034 64.313 63.200 0.131 0.000 1.004 68 S HN 0.233 nan 8.310 nan 0.000 0.493 84 V N 2.082 121.982 119.914 -0.023 0.000 2.969 84 V HA 0.415 4.535 4.120 -0.000 0.000 0.304 84 V C -1.326 174.795 176.094 0.045 0.000 1.192 84 V CA -0.860 61.445 62.300 0.008 0.000 0.962 84 V CB 2.787 34.539 31.823 -0.118 0.000 1.045 84 V HN 0.102 nan 8.190 nan 0.000 0.428 85 L N 5.173 126.474 121.223 0.129 0.000 2.372 85 L HA 0.711 5.051 4.340 -0.000 0.000 0.274 85 L C -1.698 175.275 176.870 0.172 0.000 0.988 85 L CA -0.314 54.579 54.840 0.088 0.000 0.833 85 L CB 1.479 43.544 42.059 0.009 0.000 1.236 85 L HN 0.677 nan 8.230 nan 0.000 0.410 86 I N 4.842 125.471 120.570 0.099 0.000 2.493 86 I HA 0.472 4.642 4.170 -0.000 0.000 0.298 86 I C -0.142 175.994 176.117 0.032 0.000 0.998 86 I CA -0.271 61.102 61.300 0.122 0.000 1.137 86 I CB 1.973 40.008 38.000 0.059 0.000 1.310 86 I HN 0.687 nan 8.210 nan 0.000 0.445 87 M N 6.617 126.256 119.600 0.065 0.000 2.167 87 M HA 0.497 4.977 4.480 -0.000 0.000 0.333 87 M C -1.475 174.835 176.300 0.017 0.000 1.030 87 M CA -0.197 55.109 55.300 0.010 0.000 0.963 87 M CB 0.991 33.606 32.600 0.026 0.000 1.589 87 M HN 0.346 nan 8.290 nan 0.000 0.431 88 L N 3.686 124.905 121.223 -0.006 0.000 2.295 88 L HA 0.707 5.047 4.340 -0.000 0.000 0.285 88 L C 0.519 177.388 176.870 -0.002 0.000 1.035 88 L CA -0.588 54.247 54.840 -0.009 0.000 0.806 88 L CB 1.533 43.583 42.059 -0.015 0.000 1.214 88 L HN 0.797 nan 8.230 nan 0.000 0.426 89 G N 1.348 110.153 108.800 0.008 0.000 2.477 89 G HA2 0.708 4.668 3.960 -0.000 0.000 0.304 89 G HA3 0.708 4.668 3.960 -0.000 0.000 0.304 89 G C -0.457 174.454 174.900 0.019 0.000 1.175 89 G CA -0.110 44.996 45.100 0.010 0.000 0.907 89 G HN 0.800 nan 8.290 nan 0.000 0.509 90 G N -0.815 107.999 108.800 0.023 0.000 0.000 90 G HA2 0.660 4.620 3.960 -0.000 0.000 0.000 90 G HA3 0.660 4.620 3.960 -0.000 0.000 0.000 90 G C -2.437 172.488 174.900 0.042 0.000 0.000 90 G CA -0.428 44.691 45.100 0.031 0.000 0.000 90 G HN 0.358 nan 8.290 nan 0.000 0.000 91 P HA 0.094 nan 4.420 nan 0.000 0.239 91 P C -0.066 177.249 177.300 0.026 0.000 1.188 91 P CA 0.525 63.652 63.100 0.045 0.000 0.794 91 P CB 0.394 32.117 31.700 0.038 0.000 0.937 92 N N -2.059 116.652 118.700 0.017 0.000 3.116 92 N HA 0.174 4.913 4.740 -0.000 0.000 0.244 92 N C -3.004 172.511 175.510 0.008 0.000 1.485 92 N CA -1.464 51.593 53.050 0.012 0.000 0.884 92 N CB 0.764 39.258 38.487 0.010 0.000 1.415 92 N HN -0.410 nan 8.380 nan 0.000 0.524 93 P HA 0.072 nan 4.420 nan 0.000 0.229 93 P C 0.983 178.285 177.300 0.004 0.000 1.160 93 P CA 1.142 64.245 63.100 0.006 0.000 0.777 93 P CB 0.100 31.804 31.700 0.006 0.000 0.814 94 A N 0.229 123.052 122.820 0.004 0.000 1.832 94 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 94 A C 2.238 179.824 177.584 0.003 0.000 1.204 94 A CA 1.180 53.219 52.037 0.003 0.000 0.606 94 A CB -1.234 17.768 19.000 0.003 0.000 0.849 94 A HN -0.020 nan 8.150 nan 0.000 0.445 95 E N -0.023 120.179 120.200 0.003 0.000 2.086 95 E HA -0.203 4.147 4.350 -0.000 0.000 0.200 95 E C 2.309 178.909 176.600 0.001 0.000 1.012 95 E CA 1.862 58.262 56.400 0.001 0.000 0.812 95 E CB -0.853 28.848 29.700 0.002 0.000 0.743 95 E HN 0.596 nan 8.360 nan 0.000 0.453 96 V N 0.147 120.062 119.914 0.002 0.000 2.358 96 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 96 V C 2.220 178.313 176.094 -0.001 0.000 1.047 96 V CA 1.519 63.819 62.300 -0.000 0.000 1.035 96 V CB -0.390 31.434 31.823 0.000 0.000 0.658 96 V HN 0.091 nan 8.190 nan 0.000 0.452 97 R N 1.259 121.759 120.500 0.000 0.000 2.103 97 R HA -0.103 4.237 4.340 -0.000 0.000 0.242 97 R C 2.487 178.788 176.300 0.002 0.000 1.142 97 R CA 1.698 57.798 56.100 0.001 0.000 0.960 97 R CB -1.243 29.058 30.300 0.002 0.000 0.858 97 R HN 0.666 nan 8.270 nan 0.000 0.439 98 A N 0.613 123.434 122.820 0.001 0.000 2.234 98 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 98 A C 2.057 179.642 177.584 0.001 0.000 1.167 98 A CA 1.683 53.721 52.037 0.002 0.000 0.698 98 A CB -0.587 18.413 19.000 0.000 0.000 0.779 98 A HN 0.490 nan 8.150 nan 0.000 0.475 99 G N -0.451 108.348 108.800 -0.002 0.000 2.615 99 G HA2 0.089 4.049 3.960 -0.000 0.000 0.213 99 G HA3 0.089 4.049 3.960 -0.000 0.000 0.213 99 G C 1.372 176.269 174.900 -0.005 0.000 1.215 99 G CA 0.478 45.574 45.100 -0.007 0.000 0.843 99 G HN 0.340 nan 8.290 nan 0.000 0.571 100 L N 1.361 122.582 121.223 -0.004 0.000 2.081 100 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 100 L C 2.603 179.477 176.870 0.006 0.000 1.080 100 L CA 1.739 56.578 54.840 -0.002 0.000 0.754 100 L CB -0.497 41.561 42.059 -0.003 0.000 0.893 100 L HN 0.430 nan 8.230 nan 0.000 0.433 101 D N 0.576 120.982 120.400 0.009 0.000 2.156 101 D HA -0.286 4.354 4.640 -0.000 0.000 0.190 101 D C 2.049 178.371 176.300 0.037 0.000 0.998 101 D CA 2.027 56.038 54.000 0.017 0.000 0.842 101 D CB -0.158 40.651 40.800 0.016 0.000 0.974 101 D HN 0.210 nan 8.370 nan 0.000 0.447 102 A N -0.545 122.301 122.820 0.042 0.000 2.015 102 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 102 A C 2.532 180.175 177.584 0.098 0.000 1.163 102 A CA 1.539 53.628 52.037 0.087 0.000 0.646 102 A CB -0.676 18.341 19.000 0.028 0.000 0.806 102 A HN 0.437 nan 8.150 nan 0.000 0.448 103 M N -1.156 118.467 119.600 0.038 0.000 2.156 103 M HA -0.054 4.426 4.480 -0.000 0.000 0.264 103 M C 2.027 178.353 176.300 0.043 0.000 1.067 103 M CA 1.364 56.682 55.300 0.029 0.000 1.131 103 M CB -0.382 32.217 32.600 -0.002 0.000 1.368 103 M HN 0.414 nan 8.290 nan 0.000 0.416 104 I N 0.202 120.789 120.570 0.029 0.000 2.113 104 I HA -0.263 3.907 4.170 -0.000 0.000 0.238 104 I C 2.669 178.796 176.117 0.017 0.000 1.070 104 I CA 1.576 62.885 61.300 0.014 0.000 1.332 104 I CB -0.593 37.410 38.000 0.005 0.000 1.044 104 I HN 0.228 nan 8.210 nan 0.000 0.402 105 A N -0.328 122.508 122.820 0.027 0.000 1.927 105 A HA -0.283 4.037 4.320 -0.000 0.000 0.220 105 A C 2.132 179.670 177.584 -0.076 0.000 1.185 105 A CA 1.861 53.886 52.037 -0.021 0.000 0.639 105 A CB -1.120 17.874 19.000 -0.011 0.000 0.820 105 A HN 0.534 nan 8.150 nan 0.000 0.451 106 H N -1.487 117.560 119.070 -0.039 0.000 2.556 106 H HA 0.188 4.743 4.556 -0.000 0.000 0.268 106 H C 1.556 176.842 175.328 -0.071 0.000 0.996 106 H CA 0.656 56.672 56.048 -0.053 0.000 1.157 106 H CB 0.119 29.855 29.762 -0.045 0.000 1.355 106 H HN 0.495 nan 8.280 nan 0.000 0.597 107 I N 0.195 120.772 120.570 0.011 0.000 2.594 107 I HA -0.136 4.034 4.170 -0.000 0.000 0.237 107 I C 1.940 178.025 176.117 -0.053 0.000 1.071 107 I CA 0.419 61.703 61.300 -0.027 0.000 1.427 107 I CB 0.056 38.042 38.000 -0.023 0.000 1.218 107 I HN 0.065 nan 8.210 nan 0.000 0.444 108 E N 0.921 121.093 120.200 -0.046 0.000 2.339 108 E HA -0.235 4.115 4.350 -0.000 0.000 0.201 108 E C 0.310 176.869 176.600 -0.070 0.000 1.015 108 E CA 0.899 57.269 56.400 -0.050 0.000 0.841 108 E CB -0.077 29.598 29.700 -0.042 0.000 0.754 108 E HN 0.360 nan 8.360 nan 0.000 0.508 109 N N -1.122 117.516 118.700 -0.103 0.000 2.261 109 N HA 0.117 4.857 4.740 -0.000 0.000 0.241 109 N C -0.344 175.057 175.510 -0.182 0.000 1.374 109 N CA 0.320 53.288 53.050 -0.136 0.000 0.802 109 N CB 1.385 39.777 38.487 -0.158 0.000 1.339 109 N HN 0.136 nan 8.380 nan 0.000 0.498 110 G N -0.318 108.383 108.800 -0.165 0.000 3.253 110 G HA2 0.670 4.630 3.960 -0.000 0.000 0.175 110 G HA3 0.670 4.630 3.960 -0.000 0.000 0.175 110 G C -0.461 174.256 174.900 -0.306 0.000 1.098 110 G CA 0.125 45.109 45.100 -0.192 0.000 0.790 110 G HN 0.202 nan 8.290 nan 0.000 0.648 111 A N -1.061 121.469 122.820 -0.484 0.000 2.645 111 A HA 0.500 4.820 4.320 -0.000 0.000 0.233 111 A C 0.515 177.843 177.584 -0.427 0.000 1.100 111 A CA 1.505 53.024 52.037 -0.864 0.000 0.793 111 A CB -0.433 18.189 19.000 -0.630 0.000 1.028 111 A HN 2.404 nan 8.150 nan 0.000 0.516 112 A N -0.202 122.425 122.820 -0.322 0.000 2.580 112 A HA 0.539 4.858 4.320 -0.000 0.000 0.301 112 A C -0.484 176.962 177.584 -0.231 0.000 1.054 112 A CA -0.739 51.176 52.037 -0.203 0.000 0.751 112 A CB -0.068 18.861 19.000 -0.117 0.000 1.275 112 A HN 0.829 nan 8.150 nan 0.000 0.403 113 F N 1.140 120.918 119.950 -0.287 0.000 2.587 113 F HA 0.343 4.870 4.527 -0.000 0.000 0.319 113 F C 1.418 176.921 175.800 -0.496 0.000 1.253 113 F CA 1.622 59.385 58.000 -0.396 0.000 1.345 113 F CB 0.559 39.322 39.000 -0.394 0.000 1.172 113 F HN 0.604 nan 8.300 nan 0.000 0.588 114 Q N -0.256 119.305 119.800 -0.398 0.000 2.377 114 Q HA 0.187 4.527 4.340 -0.000 0.000 0.279 114 Q C -1.716 174.165 176.000 -0.198 0.000 1.049 114 Q CA -0.896 54.670 55.803 -0.396 0.000 0.825 114 Q CB 1.993 30.425 28.738 -0.511 0.000 1.401 114 Q HN 0.542 nan 8.270 nan 0.000 0.404 115 W N 0.277 121.719 121.300 0.236 0.000 2.170 115 W HA 0.349 5.009 4.660 -0.000 0.000 0.336 115 W C 0.970 177.681 176.519 0.320 0.000 1.283 115 W CA -0.157 57.333 57.345 0.241 0.000 1.224 115 W CB 0.640 30.183 29.460 0.138 0.000 1.132 115 W HN 0.847 nan 8.180 nan 0.000 0.571 116 A N 2.034 125.140 122.820 0.476 0.000 2.063 116 A HA 0.099 4.419 4.320 -0.000 0.000 0.211 116 A C 0.134 177.818 177.584 0.166 0.000 1.177 116 A CA 0.751 52.926 52.037 0.231 0.000 0.759 116 A CB -0.450 18.607 19.000 0.096 0.000 0.857 116 A HN 0.652 nan 8.150 nan 0.000 0.468 117 N N -1.897 116.931 118.700 0.214 0.000 2.708 117 N HA 0.208 4.948 4.740 -0.000 0.000 0.257 117 N C -1.105 174.473 175.510 0.114 0.000 1.373 117 N CA -0.545 52.577 53.050 0.120 0.000 0.843 117 N CB 0.246 38.776 38.487 0.071 0.000 1.503 117 N HN -0.186 nan 8.380 nan 0.000 0.504 118 D N -0.031 120.403 120.400 0.057 0.000 2.350 118 D HA 0.016 4.655 4.640 -0.000 0.000 0.216 118 D C 1.076 177.356 176.300 -0.032 0.000 0.968 118 D CA 1.077 55.089 54.000 0.020 0.000 0.894 118 D CB -0.163 40.645 40.800 0.013 0.000 0.909 118 D HN 0.699 nan 8.370 nan 0.000 0.520 119 A N 0.216 123.021 122.820 -0.027 0.000 2.278 119 A HA -0.023 4.297 4.320 -0.000 0.000 0.212 119 A C 1.062 178.568 177.584 -0.130 0.000 1.213 119 A CA -0.007 51.991 52.037 -0.065 0.000 0.840 119 A CB -0.195 18.784 19.000 -0.034 0.000 0.866 119 A HN 0.108 nan 8.150 nan 0.000 0.489 120 Q N -0.664 119.046 119.800 -0.151 0.000 2.334 120 Q HA -0.291 4.048 4.340 -0.000 0.000 0.231 120 Q C 0.202 176.012 176.000 -0.317 0.000 0.887 120 Q CA 1.113 56.646 55.803 -0.451 0.000 1.261 120 Q CB -1.181 26.923 28.738 -1.057 0.000 1.788 120 Q HN 1.010 nan 8.270 nan 0.000 0.560 121 D N -0.866 119.523 120.400 -0.019 0.000 2.328 121 D HA 0.004 4.644 4.640 -0.000 0.000 0.226 121 D C -0.092 176.353 176.300 0.242 0.000 1.066 121 D CA 0.438 54.486 54.000 0.079 0.000 0.861 121 D CB 0.395 41.211 40.800 0.027 0.000 0.912 121 D HN 0.013 nan 8.370 nan 0.000 0.521 122 T N 0.350 115.147 114.554 0.405 0.000 3.262 122 T HA 0.601 4.950 4.350 -0.000 0.000 0.336 122 T C -0.346 174.615 174.700 0.437 0.000 0.911 122 T CA -0.672 61.639 62.100 0.352 0.000 1.154 122 T CB 0.980 69.958 68.868 0.184 0.000 1.007 122 T HN 0.293 nan 8.240 nan 0.000 0.488 123 A N 2.982 125.988 122.820 0.309 0.000 2.296 123 A HA 0.977 5.297 4.320 -0.000 0.000 0.264 123 A C -0.381 177.470 177.584 0.445 0.000 1.097 123 A CA -0.525 51.521 52.037 0.014 0.000 0.811 123 A CB 0.298 18.854 19.000 -0.741 0.000 1.072 123 A HN 0.961 nan 8.150 nan 0.000 0.495 124 F N -0.746 119.370 119.950 0.275 0.000 2.650 124 F HA 0.610 5.137 4.527 -0.000 0.000 0.310 124 F C -1.583 174.372 175.800 0.257 0.000 1.112 124 F CA -1.183 57.086 58.000 0.449 0.000 0.986 124 F CB 1.080 40.254 39.000 0.289 0.000 1.285 124 F HN 0.554 nan 8.300 nan 0.000 0.440 125 L N 3.590 124.708 121.223 -0.174 0.000 2.331 125 L HA 0.883 5.223 4.340 -0.000 0.000 0.275 125 L C -0.686 176.049 176.870 -0.224 0.000 1.022 125 L CA -0.597 53.795 54.840 -0.746 0.000 0.812 125 L CB 1.732 42.922 42.059 -1.448 0.000 1.257 125 L HN 1.121 nan 8.230 nan 0.000 0.435 126 A N 4.172 126.861 122.820 -0.219 0.000 3.330 126 A HA 0.321 4.641 4.320 -0.000 0.000 0.256 126 A C -1.003 176.501 177.584 -0.134 0.000 1.185 126 A CA -0.556 51.449 52.037 -0.053 0.000 0.940 126 A CB -0.168 18.948 19.000 0.192 0.000 1.397 126 A HN 0.842 nan 8.150 nan 0.000 0.678 127 H N -0.361 118.664 119.070 -0.075 0.000 2.595 127 H HA 0.596 5.152 4.556 -0.000 0.000 0.346 127 H C -0.788 174.567 175.328 0.046 0.000 1.181 127 H CA -0.382 55.650 56.048 -0.027 0.000 1.242 127 H CB 2.324 32.048 29.762 -0.062 0.000 1.652 127 H HN 0.216 nan 8.280 nan 0.000 0.548 128 V N 3.269 123.240 119.914 0.095 0.000 2.334 128 V HA 0.072 4.192 4.120 -0.000 0.000 0.281 128 V C -0.057 176.123 176.094 0.145 0.000 1.016 128 V CA -0.653 61.705 62.300 0.096 0.000 0.832 128 V CB 1.298 33.144 31.823 0.038 0.000 0.999 128 V HN 0.406 nan 8.190 nan 0.000 0.439 129 V N 5.491 125.489 119.914 0.139 0.000 2.415 129 V HA 0.087 4.207 4.120 -0.000 0.000 0.267 129 V C 1.460 177.595 176.094 0.068 0.000 1.042 129 V CA 0.493 62.861 62.300 0.112 0.000 1.000 129 V CB 0.906 32.790 31.823 0.102 0.000 1.015 129 V HN 1.068 nan 8.190 nan 0.000 0.478 130 S N 4.187 119.924 115.700 0.062 0.000 2.406 130 S HA -0.021 4.449 4.470 -0.000 0.000 0.228 130 S C 0.985 175.597 174.600 0.021 0.000 1.020 130 S CA 0.370 58.594 58.200 0.040 0.000 0.965 130 S CB 0.068 63.293 63.200 0.041 0.000 0.798 130 S HN 0.730 nan 8.310 nan 0.000 0.488 131 R N 2.149 122.658 120.500 0.015 0.000 2.695 131 R HA 0.207 4.547 4.340 -0.000 0.000 0.288 131 R C -1.159 175.136 176.300 -0.009 0.000 1.344 131 R CA -0.188 55.911 56.100 -0.001 0.000 1.005 131 R CB 0.883 31.182 30.300 -0.002 0.000 1.233 131 R HN 0.291 nan 8.270 nan 0.000 0.442 132 T N 0.539 115.080 114.554 -0.023 0.000 2.856 132 T HA 0.446 4.796 4.350 -0.000 0.000 0.306 132 T C 0.819 175.501 174.700 -0.029 0.000 1.062 132 T CA -0.135 61.945 62.100 -0.033 0.000 1.083 132 T CB 1.482 70.303 68.868 -0.078 0.000 0.984 132 T HN 0.623 nan 8.240 nan 0.000 0.542 133 G N -0.221 108.568 108.800 -0.017 0.000 3.107 133 G HA2 0.461 4.421 3.960 -0.000 0.000 0.232 133 G HA3 0.461 4.421 3.960 -0.000 0.000 0.232 133 G C 1.122 176.017 174.900 -0.008 0.000 1.339 133 G CA -0.200 44.894 45.100 -0.010 0.000 1.033 133 G HN 0.793 nan 8.290 nan 0.000 0.567 134 S N -1.389 114.318 115.700 0.012 0.000 2.382 134 S HA -0.210 4.260 4.470 -0.000 0.000 0.228 134 S C 2.006 176.616 174.600 0.015 0.000 1.027 134 S CA 1.807 60.012 58.200 0.008 0.000 0.991 134 S CB -0.551 62.665 63.200 0.026 0.000 0.823 134 S HN 0.580 nan 8.310 nan 0.000 0.469 135 Y N 1.549 121.812 120.300 -0.062 0.000 2.301 135 Y HA 0.329 4.878 4.550 -0.000 0.000 0.295 135 Y C 2.011 177.846 175.900 -0.107 0.000 1.119 135 Y CA 0.635 58.695 58.100 -0.066 0.000 1.162 135 Y CB -0.208 38.234 38.460 -0.030 0.000 1.046 135 Y HN 0.153 nan 8.280 nan 0.000 0.538 136 L N -0.307 120.883 121.223 -0.055 0.000 2.109 136 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 136 L C 2.276 178.912 176.870 -0.390 0.000 1.086 136 L CA 1.568 56.258 54.840 -0.250 0.000 0.760 136 L CB -0.564 41.440 42.059 -0.092 0.000 0.910 136 L HN 0.366 nan 8.230 nan 0.000 0.437 137 S N -1.872 113.680 115.700 -0.247 0.000 2.671 137 S HA -0.052 4.418 4.470 -0.000 0.000 0.220 137 S C 1.887 176.359 174.600 -0.213 0.000 0.951 137 S CA 0.532 58.591 58.200 -0.235 0.000 0.932 137 S CB 0.203 63.315 63.200 -0.147 0.000 0.777 137 S HN 0.325 nan 8.310 nan 0.000 0.508 138 S N 1.722 117.274 115.700 -0.246 0.000 2.363 138 S HA -0.117 4.353 4.470 -0.000 0.000 0.218 138 S C 1.586 176.090 174.600 -0.160 0.000 1.035 138 S CA 2.053 60.140 58.200 -0.187 0.000 1.043 138 S CB -0.875 62.192 63.200 -0.221 0.000 0.986 138 S HN 0.614 nan 8.310 nan 0.000 0.423 139 T N 0.972 115.416 114.554 -0.184 0.000 3.084 139 T HA 0.616 4.966 4.350 -0.000 0.000 0.270 139 T C 0.000 174.622 174.700 -0.131 0.000 1.008 139 T CA 0.238 62.258 62.100 -0.133 0.000 0.900 139 T CB 0.432 69.233 68.868 -0.112 0.000 1.084 139 T HN 0.524 nan 8.240 nan 0.000 0.538 140 A N 0.338 123.052 122.820 -0.177 0.000 2.322 140 A HA 0.628 4.948 4.320 -0.000 0.000 0.269 140 A C 1.491 179.002 177.584 -0.122 0.000 1.094 140 A CA -0.169 51.773 52.037 -0.157 0.000 0.807 140 A CB 0.156 18.998 19.000 -0.263 0.000 1.047 140 A HN 0.332 nan 8.150 nan 0.000 0.487 141 G N 0.735 109.488 108.800 -0.079 0.000 3.158 141 G HA2 0.273 4.233 3.960 -0.000 0.000 0.204 141 G HA3 0.273 4.233 3.960 -0.000 0.000 0.204 141 G C 0.143 175.002 174.900 -0.068 0.000 1.226 141 G CA 0.434 45.499 45.100 -0.060 0.000 1.039 141 G HN 0.618 nan 8.290 nan 0.000 0.496 142 I N -1.146 119.365 120.570 -0.098 0.000 2.648 142 I HA 0.443 4.613 4.170 -0.000 0.000 0.304 142 I C -0.024 176.036 176.117 -0.096 0.000 1.009 142 I CA -0.772 60.467 61.300 -0.100 0.000 1.114 142 I CB 2.238 40.152 38.000 -0.143 0.000 1.293 142 I HN -0.269 nan 8.210 nan 0.000 0.449 143 T N 5.027 119.535 114.554 -0.076 0.000 2.859 143 T HA 0.293 4.643 4.350 -0.000 0.000 0.281 143 T C -0.234 174.426 174.700 -0.066 0.000 1.005 143 T CA -0.540 61.521 62.100 -0.065 0.000 1.025 143 T CB 1.420 70.259 68.868 -0.048 0.000 0.977 143 T HN 0.475 nan 8.240 nan 0.000 0.458 144 L N 3.349 124.535 121.223 -0.062 0.000 2.771 144 L HA 0.165 4.505 4.340 -0.000 0.000 0.278 144 L C 1.105 177.949 176.870 -0.044 0.000 1.175 144 L CA 2.047 56.855 54.840 -0.054 0.000 0.973 144 L CB -1.365 40.668 42.059 -0.044 0.000 1.286 144 L HN 1.131 nan 8.230 nan 0.000 0.481 145 G N 3.388 112.163 108.800 -0.043 0.000 2.205 145 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.180 145 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.180 145 G C 0.042 174.925 174.900 -0.029 0.000 1.004 145 G CA 0.029 45.110 45.100 -0.031 0.000 0.670 145 G HN 0.624 nan 8.290 nan 0.000 0.496 146 D N 1.972 122.349 120.400 -0.039 0.000 2.344 146 D HA 0.494 5.134 4.640 -0.000 0.000 0.244 146 D C -1.641 174.639 176.300 -0.032 0.000 1.134 146 D CA -0.943 53.035 54.000 -0.036 0.000 0.930 146 D CB 1.621 42.392 40.800 -0.047 0.000 1.175 146 D HN 0.245 nan 8.370 nan 0.000 0.437 147 P HA 0.318 nan 4.420 nan 0.000 0.279 147 P C -0.762 176.532 177.300 -0.010 0.000 1.276 147 P CA -0.607 62.490 63.100 -0.005 0.000 0.801 147 P CB 1.389 33.092 31.700 0.005 0.000 1.127 148 M N -0.359 119.249 119.600 0.014 0.000 2.449 148 M HA 0.556 5.036 4.480 -0.000 0.000 0.291 148 M C -2.070 174.278 176.300 0.080 0.000 1.148 148 M CA -0.756 54.560 55.300 0.026 0.000 0.925 148 M CB 2.068 34.650 32.600 -0.029 0.000 1.767 148 M HN 0.360 nan 8.290 nan 0.000 0.503 149 A N 3.509 126.379 122.820 0.084 0.000 2.269 149 A HA 0.375 4.695 4.320 -0.000 0.000 0.302 149 A C -1.565 176.114 177.584 0.159 0.000 1.266 149 A CA -0.292 51.802 52.037 0.094 0.000 0.894 149 A CB -0.092 18.928 19.000 0.034 0.000 1.147 149 A HN 0.857 nan 8.150 nan 0.000 0.537 150 Y N 3.626 123.981 120.300 0.092 0.000 2.627 150 Y HA 0.339 4.889 4.550 -0.000 0.000 0.347 150 Y C -0.624 175.203 175.900 -0.122 0.000 1.099 150 Y CA -0.661 57.490 58.100 0.086 0.000 1.408 150 Y CB 0.274 38.822 38.460 0.146 0.000 1.247 150 Y HN 0.523 nan 8.280 nan 0.000 0.506 151 L N 6.728 127.931 121.223 -0.033 0.000 2.270 151 L HA 0.264 4.604 4.340 -0.000 0.000 0.286 151 L C -0.350 176.428 176.870 -0.153 0.000 1.059 151 L CA -0.168 54.449 54.840 -0.373 0.000 0.839 151 L CB 0.536 42.053 42.059 -0.903 0.000 1.221 151 L HN 0.297 nan 8.230 nan 0.000 0.431 152 V N 2.014 121.949 119.914 0.034 0.000 2.837 152 V HA 0.977 5.097 4.120 -0.000 0.000 0.310 152 V C 0.382 176.840 176.094 0.606 0.000 1.059 152 V CA -0.453 62.026 62.300 0.298 0.000 1.004 152 V CB 1.399 33.386 31.823 0.272 0.000 1.045 152 V HN 0.882 nan 8.190 nan 0.000 0.465 153 A N 3.783 127.005 122.820 0.670 0.000 2.481 153 A HA 0.682 5.002 4.320 -0.000 0.000 0.295 153 A C -3.375 174.288 177.584 0.133 0.000 0.986 153 A CA -0.891 51.468 52.037 0.538 0.000 0.617 153 A CB 0.758 20.085 19.000 0.545 0.000 1.364 153 A HN 0.570 nan 8.150 nan 0.000 0.452 154 P HA 0.442 nan 4.420 nan 0.000 0.279 154 P C -2.084 175.155 177.300 -0.102 0.000 1.252 154 P CA -1.319 61.555 63.100 -0.376 0.000 0.811 154 P CB 0.508 31.978 31.700 -0.382 0.000 1.035 155 P HA -0.251 nan 4.420 nan 0.000 0.207 155 P C 1.585 178.902 177.300 0.028 0.000 0.954 155 P CA 1.204 64.311 63.100 0.011 0.000 0.990 155 P CB -0.346 31.354 31.700 -0.001 0.000 0.721 156 L N -0.576 120.650 121.223 0.005 0.000 1.987 156 L HA -0.353 3.987 4.340 -0.000 0.000 0.230 156 L C 2.252 179.134 176.870 0.020 0.000 1.089 156 L CA 2.236 57.086 54.840 0.016 0.000 0.802 156 L CB -1.021 41.029 42.059 -0.016 0.000 0.905 156 L HN -0.043 nan 8.230 nan 0.000 0.441 157 E N 0.665 120.845 120.200 -0.033 0.000 2.086 157 E HA -0.306 4.044 4.350 -0.000 0.000 0.205 157 E C 2.063 178.665 176.600 0.002 0.000 1.027 157 E CA 1.834 58.194 56.400 -0.067 0.000 0.830 157 E CB -0.971 28.660 29.700 -0.115 0.000 0.751 157 E HN 0.701 nan 8.360 nan 0.000 0.456 158 A N 0.357 123.226 122.820 0.083 0.000 1.940 158 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 158 A C 2.383 180.129 177.584 0.270 0.000 1.176 158 A CA 2.211 54.398 52.037 0.250 0.000 0.631 158 A CB -1.037 18.130 19.000 0.278 0.000 0.814 158 A HN 0.345 nan 8.150 nan 0.000 0.446 159 T N -2.024 112.646 114.554 0.193 0.000 2.867 159 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 159 T C 1.733 176.522 174.700 0.148 0.000 1.057 159 T CA 1.501 63.706 62.100 0.175 0.000 1.136 159 T CB -0.356 68.596 68.868 0.140 0.000 0.874 159 T HN 0.589 nan 8.240 nan 0.000 0.466 160 Y N 1.751 122.059 120.300 0.013 0.000 2.395 160 Y HA 0.170 4.720 4.550 -0.000 0.000 0.293 160 Y C 2.280 178.160 175.900 -0.033 0.000 1.123 160 Y CA 0.547 58.632 58.100 -0.026 0.000 1.227 160 Y CB -0.485 37.939 38.460 -0.061 0.000 1.012 160 Y HN 0.183 nan 8.280 nan 0.000 0.552 161 G N 1.072 109.935 108.800 0.104 0.000 2.679 161 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.214 161 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.214 161 G C 1.437 176.516 174.900 0.298 0.000 1.315 161 G CA 1.363 46.467 45.100 0.006 0.000 0.836 161 G HN 0.264 nan 8.290 nan 0.000 0.580 162 I N 2.204 123.045 120.570 0.453 0.000 2.130 162 I HA -0.323 3.846 4.170 -0.000 0.000 0.241 162 I C 2.268 178.435 176.117 0.083 0.000 1.023 162 I CA 2.328 63.763 61.300 0.225 0.000 1.293 162 I CB -1.585 36.498 38.000 0.138 0.000 1.001 162 I HN 0.348 nan 8.210 nan 0.000 0.407 163 D N 0.623 121.034 120.400 0.019 0.000 2.133 163 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 163 D C 2.031 178.288 176.300 -0.071 0.000 0.997 163 D CA 1.988 55.951 54.000 -0.063 0.000 0.840 163 D CB 0.046 40.770 40.800 -0.127 0.000 0.947 163 D HN 0.414 nan 8.370 nan 0.000 0.452 164 A N -0.110 122.669 122.820 -0.068 0.000 1.975 164 A HA 0.318 4.637 4.320 -0.000 0.000 0.215 164 A C 2.294 179.888 177.584 0.016 0.000 1.170 164 A CA 1.368 53.370 52.037 -0.059 0.000 0.656 164 A CB -0.711 18.246 19.000 -0.071 0.000 0.821 164 A HN 0.324 nan 8.150 nan 0.000 0.449 165 A N 0.471 123.342 122.820 0.084 0.000 1.845 165 A HA -0.065 4.255 4.320 -0.000 0.000 0.215 165 A C 2.082 179.693 177.584 0.046 0.000 1.195 165 A CA 1.562 53.663 52.037 0.106 0.000 0.616 165 A CB -0.831 18.271 19.000 0.171 0.000 0.832 165 A HN 0.462 nan 8.150 nan 0.000 0.443 166 L N -0.619 120.619 121.223 0.026 0.000 2.051 166 L HA -0.250 4.090 4.340 -0.000 0.000 0.214 166 L C 2.368 179.233 176.870 -0.009 0.000 1.076 166 L CA 2.039 56.879 54.840 -0.001 0.000 0.758 166 L CB -0.493 41.552 42.059 -0.023 0.000 0.890 166 L HN 0.290 nan 8.230 nan 0.000 0.433 167 K N -0.361 120.029 120.400 -0.017 0.000 2.442 167 K HA -0.056 4.264 4.320 -0.000 0.000 0.198 167 K C 1.953 178.545 176.600 -0.012 0.000 1.042 167 K CA 1.220 57.492 56.287 -0.025 0.000 0.958 167 K CB -0.005 32.467 32.500 -0.045 0.000 0.766 167 K HN 0.463 nan 8.250 nan 0.000 0.474 168 S N -1.241 114.459 115.700 0.001 0.000 2.520 168 S HA 0.340 4.810 4.470 -0.000 0.000 0.219 168 S C 0.520 175.128 174.600 0.013 0.000 1.028 168 S CA -0.441 57.764 58.200 0.009 0.000 0.921 168 S CB 0.784 63.996 63.200 0.021 0.000 0.844 168 S HN 0.131 nan 8.310 nan 0.000 0.495 169 A N 1.991 124.819 122.820 0.014 0.000 2.485 169 A HA 0.623 4.943 4.320 -0.000 0.000 0.292 169 A C -1.475 176.113 177.584 0.006 0.000 1.147 169 A CA -0.741 51.303 52.037 0.013 0.000 0.750 169 A CB 0.781 19.792 19.000 0.019 0.000 1.331 169 A HN 0.268 nan 8.150 nan 0.000 0.419 170 D N 1.500 121.903 120.400 0.005 0.000 2.551 170 D HA 0.354 4.994 4.640 -0.000 0.000 0.223 170 D C 0.200 176.502 176.300 0.003 0.000 1.144 170 D CA 0.119 54.120 54.000 0.002 0.000 1.025 170 D CB -0.177 40.624 40.800 0.001 0.000 1.085 170 D HN 0.801 nan 8.370 nan 0.000 0.506 171 V N -2.007 117.909 119.914 0.003 0.000 3.181 171 V HA 0.642 4.762 4.120 -0.000 0.000 0.308 171 V C -1.600 174.494 176.094 0.001 0.000 1.214 171 V CA -0.977 61.326 62.300 0.004 0.000 1.053 171 V CB 2.805 34.635 31.823 0.012 0.000 1.069 171 V HN 0.202 nan 8.190 nan 0.000 0.441 172 Q N 1.733 121.535 119.800 0.003 0.000 2.305 172 Q HA 0.554 4.894 4.340 -0.000 0.000 0.271 172 Q C -0.769 175.238 176.000 0.013 0.000 1.046 172 Q CA -0.570 55.233 55.803 0.000 0.000 0.798 172 Q CB 2.895 31.630 28.738 -0.004 0.000 1.286 172 Q HN 0.890 nan 8.270 nan 0.000 0.435 173 L N 1.277 122.506 121.223 0.008 0.000 2.456 173 L HA 0.369 4.709 4.340 -0.000 0.000 0.266 173 L C -0.244 176.663 176.870 0.061 0.000 1.258 173 L CA 0.162 55.023 54.840 0.034 0.000 0.823 173 L CB 0.464 42.519 42.059 -0.006 0.000 1.100 173 L HN 0.868 nan 8.230 nan 0.000 0.531 174 A N 0.126 123.018 122.820 0.121 0.000 2.513 174 A HA 0.423 4.743 4.320 -0.000 0.000 0.285 174 A C -0.085 177.601 177.584 0.169 0.000 1.047 174 A CA -0.131 51.972 52.037 0.111 0.000 0.864 174 A CB 0.965 20.004 19.000 0.065 0.000 1.373 174 A HN 0.687 nan 8.150 nan 0.000 0.403 175 T N 1.222 115.846 114.554 0.117 0.000 3.720 175 T HA -0.232 4.118 4.350 -0.000 0.000 0.381 175 T C -0.107 174.678 174.700 0.142 0.000 0.763 175 T CA 1.790 63.953 62.100 0.106 0.000 1.957 175 T CB -2.139 66.764 68.868 0.060 0.000 1.767 175 T HN 1.235 nan 8.240 nan 0.000 0.743 176 Y N 0.601 120.918 120.300 0.029 0.000 2.346 176 Y HA 0.512 5.062 4.550 -0.000 0.000 0.330 176 Y C 0.202 176.106 175.900 0.007 0.000 1.178 176 Y CA -0.369 57.736 58.100 0.007 0.000 1.331 176 Y CB 0.839 39.302 38.460 0.004 0.000 1.253 176 Y HN 0.232 nan 8.280 nan 0.000 0.529 177 V N 7.555 127.081 119.914 -0.647 0.000 3.078 177 V HA 0.564 4.683 4.120 -0.000 0.000 0.311 177 V C -2.453 173.195 176.094 -0.744 0.000 1.138 177 V CA -2.531 59.484 62.300 -0.476 0.000 1.007 177 V CB 2.243 33.943 31.823 -0.205 0.000 1.045 177 V HN 0.760 nan 8.190 nan 0.000 0.432 178 P HA 0.240 nan 4.420 nan 0.000 0.268 178 P C -2.313 174.899 177.300 -0.147 0.000 1.208 178 P CA -0.950 62.049 63.100 -0.168 0.000 0.777 178 P CB 0.093 31.791 31.700 -0.003 0.000 0.875 179 P HA -0.046 nan 4.420 nan 0.000 0.229 179 P C -1.497 175.808 177.300 0.008 0.000 1.150 179 P CA 0.664 63.757 63.100 -0.011 0.000 0.765 179 P CB -1.612 30.108 31.700 0.033 0.000 0.783 184 N N -0.662 118.139 118.700 0.168 0.000 2.678 184 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 184 N C -0.772 174.866 175.510 0.213 0.000 1.136 184 N CA 1.367 54.511 53.050 0.158 0.000 0.757 184 N CB -1.809 36.768 38.487 0.150 0.000 1.135 184 N HN 0.793 nan 8.380 nan 0.000 0.565 185 Y N -0.650 119.680 120.300 0.049 0.000 2.545 185 Y HA 0.487 5.037 4.550 -0.000 0.000 0.348 185 Y C 0.068 176.011 175.900 0.072 0.000 1.002 185 Y CA -1.162 56.984 58.100 0.078 0.000 1.039 185 Y CB 1.885 40.405 38.460 0.100 0.000 1.271 185 Y HN -0.047 nan 8.280 nan 0.000 0.467 186 S N 2.228 118.055 115.700 0.212 0.000 2.461 186 S HA 0.792 5.262 4.470 -0.000 0.000 0.322 186 S C -0.635 174.058 174.600 0.154 0.000 1.063 186 S CA -0.467 57.810 58.200 0.128 0.000 1.120 186 S CB -0.372 62.894 63.200 0.111 0.000 0.968 186 S HN 0.754 nan 8.310 nan 0.000 0.467 187 A N 4.019 126.880 122.820 0.067 0.000 2.310 187 A HA 0.877 5.196 4.320 -0.000 0.000 0.299 187 A C 0.176 177.625 177.584 -0.226 0.000 1.147 187 A CA -0.356 51.672 52.037 -0.014 0.000 0.818 187 A CB 0.717 19.727 19.000 0.018 0.000 1.096 187 A HN 1.449 nan 8.150 nan 0.000 0.495 188 A N 1.512 124.131 122.820 -0.335 0.000 2.488 188 A HA 0.725 5.045 4.320 -0.000 0.000 0.298 188 A C -1.086 176.199 177.584 -0.498 0.000 1.044 188 A CA -0.469 51.393 52.037 -0.292 0.000 0.693 188 A CB 0.748 19.755 19.000 0.011 0.000 1.272 188 A HN 0.697 nan 8.150 nan 0.000 0.402 189 F N 1.099 121.012 119.950 -0.061 0.000 2.458 189 F HA 0.722 5.249 4.527 -0.000 0.000 0.330 189 F C 0.006 175.769 175.800 -0.061 0.000 1.082 189 F CA -0.711 57.215 58.000 -0.124 0.000 0.995 189 F CB 1.837 40.724 39.000 -0.188 0.000 1.170 189 F HN 0.366 nan 8.300 nan 0.000 0.478 190 L N 1.529 122.832 121.223 0.135 0.000 2.342 190 L HA 0.755 5.095 4.340 -0.000 0.000 0.271 190 L C -0.417 176.484 176.870 0.051 0.000 1.008 190 L CA -0.592 54.289 54.840 0.070 0.000 0.818 190 L CB 2.550 44.629 42.059 0.033 0.000 1.296 190 L HN 0.708 nan 8.230 nan 0.000 0.427 191 T N -1.135 113.435 114.554 0.026 0.000 2.893 191 T HA 0.945 5.294 4.350 -0.000 0.000 0.293 191 T C -0.268 174.433 174.700 0.003 0.000 1.027 191 T CA -0.481 61.621 62.100 0.004 0.000 0.988 191 T CB 2.181 71.040 68.868 -0.014 0.000 1.043 191 T HN 1.006 nan 8.240 nan 0.000 0.461 192 G N 0.979 109.779 108.800 -0.000 0.000 2.323 192 G HA2 0.492 4.451 3.960 -0.000 0.000 0.291 192 G HA3 0.492 4.451 3.960 -0.000 0.000 0.291 192 G C -0.578 174.322 174.900 0.000 0.000 1.278 192 G CA -0.394 44.706 45.100 -0.000 0.000 0.860 192 G HN 1.271 nan 8.290 nan 0.000 0.504 193 S N -0.094 115.607 115.700 0.002 0.000 2.549 193 S HA 0.076 4.546 4.470 -0.000 0.000 0.278 193 S C 1.090 175.694 174.600 0.007 0.000 1.344 193 S CA 0.341 58.542 58.200 0.003 0.000 1.025 193 S CB 1.092 64.294 63.200 0.004 0.000 0.851 193 S HN 0.697 nan 8.310 nan 0.000 0.530 194 Q N 0.300 120.104 119.800 0.007 0.000 2.561 194 Q HA -0.060 4.280 4.340 -0.000 0.000 0.217 194 Q C 1.473 177.481 176.000 0.014 0.000 0.980 194 Q CA 1.029 56.839 55.803 0.011 0.000 0.927 194 Q CB -0.378 28.367 28.738 0.011 0.000 0.980 194 Q HN 0.891 nan 8.270 nan 0.000 0.525 195 A N -1.221 121.607 122.820 0.012 0.000 2.074 195 A HA 0.343 4.663 4.320 -0.000 0.000 0.200 195 A C 2.004 179.597 177.584 0.016 0.000 1.335 195 A CA 0.632 52.677 52.037 0.014 0.000 0.922 195 A CB -0.215 18.792 19.000 0.012 0.000 0.972 195 A HN 0.288 nan 8.150 nan 0.000 0.475 196 A N -0.470 122.358 122.820 0.013 0.000 2.148 196 A HA -0.226 4.094 4.320 -0.000 0.000 0.222 196 A C 2.000 179.595 177.584 0.020 0.000 1.161 196 A CA 2.039 54.085 52.037 0.014 0.000 0.662 196 A CB -1.107 17.899 19.000 0.010 0.000 0.799 196 A HN 0.620 nan 8.150 nan 0.000 0.466 197 C N -1.993 117.319 119.300 0.021 0.000 2.587 197 C HA 0.150 4.610 4.460 -0.000 0.000 0.287 197 C C 2.423 177.429 174.990 0.027 0.000 1.374 197 C CA 0.631 59.664 59.018 0.025 0.000 1.770 197 C CB -0.833 26.923 27.740 0.027 0.000 2.137 197 C HN 0.693 nan 8.230 nan 0.000 0.550 198 K N 1.363 121.776 120.400 0.021 0.000 2.107 198 K HA -0.272 4.048 4.320 -0.000 0.000 0.211 198 K C 1.998 178.617 176.600 0.031 0.000 1.049 198 K CA 1.967 58.265 56.287 0.017 0.000 0.927 198 K CB -0.304 32.204 32.500 0.013 0.000 0.714 198 K HN 0.496 nan 8.250 nan 0.000 0.452 199 A N 0.663 123.502 122.820 0.031 0.000 1.845 199 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 199 A C 2.314 179.930 177.584 0.054 0.000 1.195 199 A CA 2.025 54.084 52.037 0.036 0.000 0.616 199 A CB -0.965 18.052 19.000 0.028 0.000 0.832 199 A HN 0.447 nan 8.150 nan 0.000 0.443 200 A N -1.153 121.699 122.820 0.054 0.000 1.933 200 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 200 A C 2.392 180.048 177.584 0.120 0.000 1.175 200 A CA 1.725 53.807 52.037 0.075 0.000 0.628 200 A CB -1.479 17.553 19.000 0.054 0.000 0.814 200 A HN 0.846 nan 8.150 nan 0.000 0.444 201 C N 0.075 119.431 119.300 0.093 0.000 2.388 201 C HA -0.218 4.242 4.460 -0.000 0.000 0.277 201 C C 2.518 177.624 174.990 0.194 0.000 1.210 201 C CA 1.878 60.971 59.018 0.124 0.000 1.743 201 C CB -1.839 25.932 27.740 0.051 0.000 2.047 201 C HN 0.728 nan 8.230 nan 0.000 0.458 202 N N 0.327 119.101 118.700 0.123 0.000 2.094 202 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 202 N C 1.794 177.375 175.510 0.119 0.000 1.023 202 N CA 1.836 54.954 53.050 0.113 0.000 0.857 202 N CB -0.258 38.271 38.487 0.070 0.000 1.013 202 N HN 0.663 nan 8.380 nan 0.000 0.426 203 A N -0.693 122.196 122.820 0.115 0.000 2.119 203 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 203 A C 1.752 179.415 177.584 0.130 0.000 1.152 203 A CA 0.367 52.461 52.037 0.095 0.000 0.708 203 A CB -0.538 18.506 19.000 0.072 0.000 0.805 203 A HN 0.351 nan 8.150 nan 0.000 0.460 204 F N 1.852 121.830 119.950 0.047 0.000 2.022 204 F HA -0.174 4.352 4.527 -0.000 0.000 0.293 204 F C 2.863 178.680 175.800 0.029 0.000 1.142 204 F CA 2.623 60.658 58.000 0.058 0.000 1.177 204 F CB -0.883 38.175 39.000 0.097 0.000 0.982 204 F HN 0.344 nan 8.300 nan 0.000 0.473 205 T N -1.105 113.610 114.554 0.269 0.000 2.594 205 T HA -0.339 4.011 4.350 -0.000 0.000 0.266 205 T C 1.617 176.216 174.700 -0.167 0.000 1.070 205 T CA 1.999 64.128 62.100 0.049 0.000 1.166 205 T CB -1.214 67.819 68.868 0.274 0.000 0.862 205 T HN 0.299 nan 8.240 nan 0.000 0.436 206 D N 2.230 122.606 120.400 -0.040 0.000 2.158 206 D HA 0.002 4.642 4.640 -0.000 0.000 0.197 206 D C 2.420 178.661 176.300 -0.098 0.000 0.995 206 D CA 1.598 55.567 54.000 -0.053 0.000 0.846 206 D CB -0.756 40.044 40.800 0.001 0.000 0.941 206 D HN 0.686 nan 8.370 nan 0.000 0.456 207 A N 0.171 122.920 122.820 -0.118 0.000 1.975 207 A HA -0.005 4.315 4.320 -0.000 0.000 0.215 207 A C 2.399 179.887 177.584 -0.160 0.000 1.170 207 A CA 0.475 52.488 52.037 -0.039 0.000 0.656 207 A CB -0.339 18.677 19.000 0.025 0.000 0.821 207 A HN 0.134 nan 8.150 nan 0.000 0.449 208 V N 0.420 120.097 119.914 -0.395 0.000 2.427 208 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 208 V C 2.516 178.389 176.094 -0.369 0.000 1.051 208 V CA 1.557 63.570 62.300 -0.478 0.000 1.048 208 V CB -0.645 30.716 31.823 -0.770 0.000 0.666 208 V HN 0.537 nan 8.190 nan 0.000 0.456 209 L N -0.300 120.721 121.223 -0.337 0.000 2.017 209 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 209 L C 2.677 179.452 176.870 -0.159 0.000 1.073 209 L CA 1.864 56.566 54.840 -0.230 0.000 0.745 209 L CB -0.792 41.171 42.059 -0.159 0.000 0.894 209 L HN 0.454 nan 8.230 nan 0.000 0.432 210 E N 0.442 120.553 120.200 -0.147 0.000 2.038 210 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 210 E C 2.100 178.599 176.600 -0.169 0.000 1.000 210 E CA 1.420 57.743 56.400 -0.128 0.000 0.803 210 E CB -0.305 29.331 29.700 -0.107 0.000 0.750 210 E HN 0.417 nan 8.360 nan 0.000 0.448 211 I N 1.465 121.888 120.570 -0.244 0.000 2.502 211 I HA -0.274 3.895 4.170 -0.000 0.000 0.258 211 I C 2.338 178.355 176.117 -0.167 0.000 1.172 211 I CA 1.337 62.477 61.300 -0.266 0.000 1.430 211 I CB -0.402 37.405 38.000 -0.322 0.000 1.086 211 I HN 0.059 nan 8.210 nan 0.000 0.440 212 A N 0.617 123.353 122.820 -0.139 0.000 1.903 212 A HA -0.036 4.283 4.320 -0.000 0.000 0.213 212 A C 2.429 179.979 177.584 -0.056 0.000 1.185 212 A CA 0.757 52.745 52.037 -0.082 0.000 0.628 212 A CB -0.265 18.697 19.000 -0.063 0.000 0.830 212 A HN 0.325 nan 8.150 nan 0.000 0.446 213 R N -0.604 119.860 120.500 -0.061 0.000 2.055 213 R HA 0.011 4.351 4.340 -0.000 0.000 0.228 213 R C 1.774 178.043 176.300 -0.053 0.000 1.143 213 R CA 1.521 57.595 56.100 -0.044 0.000 0.945 213 R CB -0.352 29.925 30.300 -0.038 0.000 0.841 213 R HN 0.492 nan 8.270 nan 0.000 0.429 214 N N -0.739 117.918 118.700 -0.072 0.000 2.378 214 N HA 0.107 4.847 4.740 -0.000 0.000 0.225 214 N C -1.761 173.689 175.510 -0.099 0.000 1.153 214 N CA -0.645 52.361 53.050 -0.073 0.000 1.134 214 N CB -0.743 37.705 38.487 -0.065 0.000 1.490 214 N HN -0.293 nan 8.380 nan 0.000 0.541 215 P HA -0.191 nan 4.420 nan 0.000 0.222 215 P C 0.390 177.609 177.300 -0.135 0.000 1.144 215 P CA 0.726 63.727 63.100 -0.165 0.000 0.808 215 P CB 0.032 31.551 31.700 -0.302 0.000 0.748 216 I N 0.000 120.503 120.570 -0.112 0.000 2.984 216 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 216 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 216 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 216 I HN 0.000 nan 8.210 nan 0.000 0.494