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 1vz0_1_A DATA FIRST_RESID 23 DATA SEQUENCE VVRLPLASIR PNPRQPRKRF AEESLKELAD SIREKGLLQP LLVRPQGDGY DATA SEQUENCE ELVAGERRYR AALMAGLQEV PAVVKDLTDR EALELALVEN LQREDLSPVE DATA SEQUENCE EARGYQALLE MGLTQEEVAR RVGKARSTVA NALRLLQLPP EALEALERGE DATA SEQUENCE ITAGHARALL MLEPEDRLWG LKEILEKGLS VRQAEAL 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.092 176.094 -0.003 0.000 1.182 23 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 23 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 24 V N 4.866 124.778 119.914 -0.003 0.000 3.130 24 V HA 0.816 4.937 4.120 0.001 0.000 0.310 24 V C -0.754 175.339 176.094 -0.002 0.000 1.158 24 V CA -0.831 61.468 62.300 -0.002 0.000 1.029 24 V CB 2.797 34.619 31.823 -0.002 0.000 1.057 24 V HN 0.923 nan 8.190 nan 0.000 0.436 25 R N 3.128 123.628 120.500 -0.001 0.000 2.457 25 R HA 0.859 5.199 4.340 0.001 0.000 0.284 25 R C -1.198 175.101 176.300 -0.001 0.000 1.024 25 R CA -0.277 55.822 56.100 -0.001 0.000 1.025 25 R CB 1.122 31.422 30.300 0.000 0.000 1.063 25 R HN 0.626 nan 8.270 nan 0.000 0.493 26 L N -0.891 120.331 121.223 -0.002 0.000 2.518 26 L HA 0.611 4.952 4.340 0.001 0.000 0.257 26 L C -2.549 174.320 176.870 -0.002 0.000 0.980 26 L CA -2.235 52.604 54.840 -0.002 0.000 0.837 26 L CB 0.287 42.344 42.059 -0.003 0.000 1.410 26 L HN 0.491 nan 8.230 nan 0.000 0.410 27 P HA 0.090 nan 4.420 nan 0.000 0.261 27 P C 0.972 178.271 177.300 -0.002 0.000 1.203 27 P CA -0.158 62.941 63.100 -0.002 0.000 0.767 27 P CB 1.254 32.953 31.700 -0.002 0.000 0.785 28 L N 3.568 124.789 121.223 -0.002 0.000 2.081 28 L HA -0.230 4.111 4.340 0.001 0.000 0.212 28 L C 2.085 178.953 176.870 -0.003 0.000 1.080 28 L CA 1.983 56.821 54.840 -0.003 0.000 0.754 28 L CB -0.452 41.606 42.059 -0.003 0.000 0.893 28 L HN 0.433 nan 8.230 nan 0.000 0.433 29 A N -0.794 122.024 122.820 -0.003 0.000 2.172 29 A HA -0.130 4.190 4.320 0.001 0.000 0.216 29 A C 2.246 179.828 177.584 -0.003 0.000 1.154 29 A CA 1.305 53.340 52.037 -0.003 0.000 0.701 29 A CB -0.579 18.419 19.000 -0.002 0.000 0.789 29 A HN 0.681 nan 8.150 nan 0.000 0.465 30 S N -1.047 114.651 115.700 -0.003 0.000 2.556 30 S HA 0.330 4.801 4.470 0.001 0.000 0.216 30 S C 0.341 174.939 174.600 -0.005 0.000 0.970 30 S CA -0.262 57.936 58.200 -0.004 0.000 0.912 30 S CB -0.312 62.886 63.200 -0.003 0.000 0.790 30 S HN 0.352 nan 8.310 nan 0.000 0.504 31 I N 3.925 124.492 120.570 -0.005 0.000 2.328 31 I HA 0.360 4.531 4.170 0.001 0.000 0.287 31 I C 0.398 176.511 176.117 -0.006 0.000 1.012 31 I CA -0.838 60.459 61.300 -0.006 0.000 1.195 31 I CB 1.097 39.093 38.000 -0.006 0.000 1.350 31 I HN 0.279 nan 8.210 nan 0.000 0.464 32 R N 7.529 128.025 120.500 -0.007 0.000 2.543 32 R HA 0.602 4.942 4.340 0.001 0.000 0.268 32 R C -2.358 173.936 176.300 -0.010 0.000 1.067 32 R CA -1.396 54.699 56.100 -0.008 0.000 1.142 32 R CB -0.160 30.135 30.300 -0.008 0.000 1.110 32 R HN 0.289 nan 8.270 nan 0.000 0.549 33 P HA -0.052 nan 4.420 nan 0.000 0.269 33 P C -1.115 176.176 177.300 -0.015 0.000 1.215 33 P CA -0.165 62.928 63.100 -0.012 0.000 0.780 33 P CB 0.424 32.117 31.700 -0.012 0.000 0.898 34 N N 2.436 121.126 118.700 -0.017 0.000 2.420 34 N HA 0.068 4.808 4.740 0.001 0.000 0.262 34 N C -1.079 174.415 175.510 -0.025 0.000 1.144 34 N CA -1.383 51.654 53.050 -0.021 0.000 0.952 34 N CB 0.631 39.105 38.487 -0.022 0.000 1.081 34 N HN 0.274 nan 8.380 nan 0.000 0.480 35 P HA -0.045 nan 4.420 nan 0.000 0.233 35 P C -0.538 176.737 177.300 -0.041 0.000 1.167 35 P CA 0.611 63.693 63.100 -0.030 0.000 0.770 35 P CB 0.302 31.987 31.700 -0.026 0.000 0.837 36 R N 1.170 121.642 120.500 -0.045 0.000 2.210 36 R HA 0.257 4.598 4.340 0.001 0.000 0.338 36 R C 0.305 176.560 176.300 -0.074 0.000 1.062 36 R CA -0.040 56.022 56.100 -0.063 0.000 0.902 36 R CB 0.419 30.685 30.300 -0.057 0.000 1.050 36 R HN 0.034 nan 8.270 nan 0.000 0.461 37 Q N 3.725 123.467 119.800 -0.097 0.000 2.831 37 Q HA 0.139 4.480 4.340 0.001 0.000 0.366 37 Q C -1.828 174.067 176.000 -0.175 0.000 0.899 37 Q CA -1.697 54.044 55.803 -0.103 0.000 0.987 37 Q CB 1.384 30.077 28.738 -0.074 0.000 1.382 37 Q HN 0.464 nan 8.270 nan 0.000 0.403 38 P HA -0.259 nan 4.420 nan 0.000 0.217 38 P C 1.252 178.215 177.300 -0.563 0.000 1.151 38 P CA 1.270 64.058 63.100 -0.520 0.000 0.849 38 P CB 0.442 31.877 31.700 -0.442 0.000 0.787 39 R N 1.074 121.453 120.500 -0.202 0.000 2.080 39 R HA -0.120 4.221 4.340 0.001 0.000 0.236 39 R C 2.370 178.663 176.300 -0.011 0.000 1.137 39 R CA 1.941 58.032 56.100 -0.015 0.000 0.943 39 R CB -0.700 29.614 30.300 0.024 0.000 0.846 39 R HN 0.085 nan 8.270 nan 0.000 0.431 40 K N -0.577 119.791 120.400 -0.053 0.000 2.097 40 K HA -0.122 4.198 4.320 0.001 0.000 0.206 40 K C 2.280 178.858 176.600 -0.037 0.000 1.049 40 K CA 1.283 57.553 56.287 -0.028 0.000 0.933 40 K CB -0.123 32.356 32.500 -0.036 0.000 0.717 40 K HN -0.014 nan 8.250 nan 0.000 0.442 41 R N 0.672 121.098 120.500 -0.123 0.000 2.081 41 R HA -0.013 4.328 4.340 0.001 0.000 0.235 41 R C 1.884 178.185 176.300 0.001 0.000 1.131 41 R CA 1.468 57.495 56.100 -0.121 0.000 0.960 41 R CB -0.629 29.519 30.300 -0.253 0.000 0.856 41 R HN 0.222 nan 8.270 nan 0.000 0.436 42 F N -0.367 119.582 119.950 -0.001 0.000 2.134 42 F HA -0.175 4.353 4.527 0.001 0.000 0.299 42 F C 2.372 178.172 175.800 -0.000 0.000 1.097 42 F CA 0.474 58.474 58.000 -0.001 0.000 1.264 42 F CB -0.293 38.707 39.000 -0.001 0.000 1.001 42 F HN 0.161 nan 8.300 nan 0.000 0.479 43 A N 0.449 123.382 122.820 0.190 0.000 1.908 43 A HA -0.221 4.099 4.320 0.001 0.000 0.218 43 A C 1.978 179.607 177.584 0.076 0.000 1.181 43 A CA 1.891 53.992 52.037 0.106 0.000 0.627 43 A CB -0.739 18.304 19.000 0.071 0.000 0.818 43 A HN 0.440 nan 8.150 nan 0.000 0.445 44 E N -0.246 119.992 120.200 0.064 0.000 2.072 44 E HA -0.194 4.157 4.350 0.001 0.000 0.191 44 E C 1.999 178.629 176.600 0.050 0.000 0.985 44 E CA 1.293 57.718 56.400 0.042 0.000 0.801 44 E CB -0.225 29.490 29.700 0.024 0.000 0.750 44 E HN 0.745 nan 8.360 nan 0.000 0.452 45 E N 0.802 121.050 120.200 0.080 0.000 2.051 45 E HA -0.159 4.191 4.350 0.001 0.000 0.192 45 E C 2.323 178.957 176.600 0.057 0.000 0.991 45 E CA 1.524 57.972 56.400 0.079 0.000 0.799 45 E CB -0.081 29.698 29.700 0.132 0.000 0.748 45 E HN 0.202 nan 8.360 nan 0.000 0.449 46 S N 1.023 116.760 115.700 0.062 0.000 2.423 46 S HA -0.084 4.386 4.470 0.001 0.000 0.231 46 S C 2.055 176.670 174.600 0.025 0.000 1.014 46 S CA 0.423 58.643 58.200 0.033 0.000 0.965 46 S CB -0.293 62.922 63.200 0.025 0.000 0.785 46 S HN 0.180 nan 8.310 nan 0.000 0.495 47 L N 1.286 122.527 121.223 0.029 0.000 2.046 47 L HA -0.082 4.259 4.340 0.001 0.000 0.208 47 L C 2.848 179.724 176.870 0.010 0.000 1.077 47 L CA 1.890 56.741 54.840 0.019 0.000 0.747 47 L CB -0.386 41.684 42.059 0.018 0.000 0.896 47 L HN 0.408 nan 8.230 nan 0.000 0.432 48 K N 0.123 120.531 120.400 0.013 0.000 2.057 48 K HA -0.218 4.103 4.320 0.001 0.000 0.207 48 K C 1.768 178.371 176.600 0.005 0.000 1.049 48 K CA 1.685 57.976 56.287 0.007 0.000 0.931 48 K CB 0.012 32.518 32.500 0.011 0.000 0.714 48 K HN 0.385 nan 8.250 nan 0.000 0.440 49 E N 0.736 120.941 120.200 0.009 0.000 2.204 49 E HA -0.142 4.208 4.350 0.001 0.000 0.194 49 E C 1.986 178.587 176.600 0.002 0.000 0.989 49 E CA 0.566 56.969 56.400 0.005 0.000 0.824 49 E CB 0.014 29.717 29.700 0.005 0.000 0.756 49 E HN 0.308 nan 8.360 nan 0.000 0.477 50 L N 0.531 121.756 121.223 0.003 0.000 2.072 50 L HA -0.070 4.270 4.340 0.001 0.000 0.205 50 L C 2.322 179.191 176.870 -0.001 0.000 1.079 50 L CA 1.137 55.979 54.840 0.002 0.000 0.752 50 L CB -0.348 41.715 42.059 0.006 0.000 0.906 50 L HN 0.125 nan 8.230 nan 0.000 0.436 51 A N -0.261 122.557 122.820 -0.004 0.000 1.898 51 A HA -0.233 4.088 4.320 0.001 0.000 0.216 51 A C 1.801 179.380 177.584 -0.008 0.000 1.181 51 A CA 1.810 53.841 52.037 -0.010 0.000 0.620 51 A CB -0.547 18.444 19.000 -0.015 0.000 0.819 51 A HN 0.444 nan 8.150 nan 0.000 0.442 52 D N -0.570 119.826 120.400 -0.005 0.000 2.144 52 D HA -0.108 4.532 4.640 0.001 0.000 0.199 52 D C 2.203 178.501 176.300 -0.004 0.000 0.984 52 D CA 1.568 55.566 54.000 -0.004 0.000 0.834 52 D CB -0.267 40.532 40.800 -0.002 0.000 0.955 52 D HN 0.425 nan 8.370 nan 0.000 0.465 53 S N -0.331 115.367 115.700 -0.003 0.000 2.406 53 S HA -0.020 4.450 4.470 0.001 0.000 0.228 53 S C 2.042 176.641 174.600 -0.003 0.000 1.020 53 S CA 0.266 58.464 58.200 -0.003 0.000 0.965 53 S CB -0.113 63.085 63.200 -0.002 0.000 0.798 53 S HN 0.167 nan 8.310 nan 0.000 0.488 54 I N 0.946 121.514 120.570 -0.004 0.000 2.493 54 I HA -0.089 4.082 4.170 0.001 0.000 0.254 54 I C 2.768 178.882 176.117 -0.005 0.000 1.160 54 I CA 0.760 62.058 61.300 -0.004 0.000 1.445 54 I CB -0.259 37.738 38.000 -0.005 0.000 1.086 54 I HN 0.255 nan 8.210 nan 0.000 0.433 55 R N 0.505 121.001 120.500 -0.007 0.000 2.096 55 R HA -0.157 4.183 4.340 0.001 0.000 0.235 55 R C 2.071 178.368 176.300 -0.005 0.000 1.127 55 R CA 1.180 57.276 56.100 -0.007 0.000 0.968 55 R CB -0.058 30.238 30.300 -0.007 0.000 0.861 55 R HN 0.368 nan 8.270 nan 0.000 0.440 56 E N 0.014 120.212 120.200 -0.004 0.000 2.102 56 E HA -0.067 4.284 4.350 0.001 0.000 0.190 56 E C 1.498 178.097 176.600 -0.003 0.000 0.971 56 E CA 1.060 57.458 56.400 -0.003 0.000 0.821 56 E CB 0.188 29.886 29.700 -0.003 0.000 0.777 56 E HN 0.060 nan 8.360 nan 0.000 0.460 57 K N -0.492 119.907 120.400 -0.003 0.000 2.367 57 K HA 0.244 4.565 4.320 0.001 0.000 0.195 57 K C 0.529 177.128 176.600 -0.002 0.000 1.060 57 K CA 0.600 56.885 56.287 -0.002 0.000 1.022 57 K CB 1.230 33.729 32.500 -0.002 0.000 0.894 57 K HN 0.227 nan 8.250 nan 0.000 0.540 58 G N 0.595 109.394 108.800 -0.002 0.000 2.725 58 G HA2 -0.252 3.709 3.960 0.001 0.000 0.220 58 G HA3 -0.252 3.709 3.960 0.001 0.000 0.220 58 G C -0.911 173.990 174.900 0.001 0.000 1.357 58 G CA -0.745 44.355 45.100 -0.001 0.000 0.866 58 G HN 0.054 nan 8.290 nan 0.000 0.548 59 L N 1.014 122.238 121.223 0.003 0.000 2.349 59 L HA 0.268 4.608 4.340 0.001 0.000 0.275 59 L C 2.014 178.886 176.870 0.004 0.000 1.115 59 L CA -0.806 54.037 54.840 0.006 0.000 0.820 59 L CB 1.146 43.211 42.059 0.011 0.000 1.135 59 L HN 0.635 nan 8.230 nan 0.000 0.445 60 L N 2.390 123.616 121.223 0.005 0.000 2.109 60 L HA 0.031 4.371 4.340 0.001 0.000 0.207 60 L C 0.334 177.206 176.870 0.002 0.000 1.086 60 L CA 1.624 56.465 54.840 0.003 0.000 0.760 60 L CB 0.105 42.165 42.059 0.003 0.000 0.910 60 L HN 0.742 nan 8.230 nan 0.000 0.437 61 Q N 0.011 119.813 119.800 0.005 0.000 2.347 61 Q HA 0.411 4.751 4.340 0.001 0.000 0.271 61 Q C -2.371 173.631 176.000 0.003 0.000 1.064 61 Q CA -2.025 53.779 55.803 0.003 0.000 0.800 61 Q CB 2.165 30.905 28.738 0.004 0.000 1.304 61 Q HN 0.044 nan 8.270 nan 0.000 0.438 62 P HA -0.035 nan 4.420 nan 0.000 0.269 62 P C -0.813 176.484 177.300 -0.005 0.000 1.217 62 P CA 0.116 63.212 63.100 -0.007 0.000 0.783 62 P CB 0.560 32.250 31.700 -0.017 0.000 0.898 63 L N 1.327 122.546 121.223 -0.007 0.000 2.399 63 L HA 0.362 4.703 4.340 0.001 0.000 0.266 63 L C 0.517 177.369 176.870 -0.031 0.000 1.114 63 L CA -0.624 54.212 54.840 -0.008 0.000 0.804 63 L CB 0.316 42.378 42.059 0.005 0.000 1.146 63 L HN 0.271 nan 8.230 nan 0.000 0.451 64 L N 4.033 125.236 121.223 -0.033 0.000 2.272 64 L HA 0.631 4.971 4.340 0.001 0.000 0.289 64 L C -0.543 176.300 176.870 -0.045 0.000 1.032 64 L CA -0.524 54.295 54.840 -0.035 0.000 0.810 64 L CB 1.440 43.486 42.059 -0.023 0.000 1.205 64 L HN 0.511 nan 8.230 nan 0.000 0.422 65 V N 2.769 122.658 119.914 -0.041 0.000 3.130 65 V HA 0.749 4.870 4.120 0.001 0.000 0.310 65 V C -1.020 175.094 176.094 0.033 0.000 1.158 65 V CA -0.978 61.310 62.300 -0.019 0.000 1.029 65 V CB 2.142 33.945 31.823 -0.034 0.000 1.057 65 V HN 0.955 nan 8.190 nan 0.000 0.436 66 R N 0.720 121.268 120.500 0.080 0.000 2.837 66 R HA 0.796 5.136 4.340 0.001 0.000 0.271 66 R C -3.185 173.212 176.300 0.163 0.000 0.993 66 R CA -2.028 54.134 56.100 0.103 0.000 0.931 66 R CB 1.781 32.108 30.300 0.046 0.000 1.206 66 R HN 0.478 nan 8.270 nan 0.000 0.474 67 P HA 0.050 nan 4.420 nan 0.000 0.268 67 P C -1.391 175.882 177.300 -0.045 0.000 1.205 67 P CA -0.001 63.099 63.100 0.000 0.000 0.771 67 P CB 0.754 32.443 31.700 -0.018 0.000 0.858 68 Q N 2.120 121.851 119.800 -0.115 0.000 2.313 68 Q HA 0.499 4.840 4.340 0.001 0.000 0.255 68 Q C 0.259 176.200 176.000 -0.100 0.000 0.944 68 Q CA 0.350 56.108 55.803 -0.075 0.000 0.881 68 Q CB 1.057 29.775 28.738 -0.033 0.000 1.375 68 Q HN 0.635 nan 8.270 nan 0.000 0.422 69 G N 3.432 112.186 108.800 -0.077 0.000 2.583 69 G HA2 -0.327 3.633 3.960 0.001 0.000 0.292 69 G HA3 -0.327 3.633 3.960 0.001 0.000 0.292 69 G C 0.159 174.995 174.900 -0.105 0.000 1.203 69 G CA 0.407 45.465 45.100 -0.071 0.000 0.987 69 G HN 0.694 nan 8.290 nan 0.000 0.554 70 D N 1.945 122.285 120.400 -0.099 0.000 2.350 70 D HA 0.311 4.952 4.640 0.001 0.000 0.213 70 D C 1.383 177.569 176.300 -0.190 0.000 1.031 70 D CA 1.395 55.326 54.000 -0.115 0.000 0.861 70 D CB 0.455 41.215 40.800 -0.065 0.000 0.926 70 D HN 0.662 nan 8.370 nan 0.000 0.520 71 G N -0.842 107.819 108.800 -0.232 0.000 3.340 71 G HA2 0.471 4.432 3.960 0.001 0.000 0.176 71 G HA3 0.471 4.432 3.960 0.001 0.000 0.176 71 G C -1.229 173.292 174.900 -0.631 0.000 1.103 71 G CA -0.372 44.514 45.100 -0.358 0.000 0.779 71 G HN 0.024 nan 8.290 nan 0.000 0.673 72 Y N -0.600 119.700 120.300 -0.001 0.000 2.576 72 Y HA 0.667 5.217 4.550 0.001 0.000 0.346 72 Y C -0.296 175.585 175.900 -0.032 0.000 1.018 72 Y CA -0.938 57.154 58.100 -0.014 0.000 1.050 72 Y CB 2.386 40.838 38.460 -0.013 0.000 1.280 72 Y HN 0.500 nan 8.280 nan 0.000 0.474 73 E N 1.882 122.150 120.200 0.114 0.000 2.210 73 E HA 0.355 4.706 4.350 0.001 0.000 0.266 73 E C -1.420 175.154 176.600 -0.043 0.000 0.883 73 E CA -0.742 55.663 56.400 0.009 0.000 0.761 73 E CB 1.480 31.177 29.700 -0.004 0.000 1.156 73 E HN 0.690 nan 8.360 nan 0.000 0.412 74 L N 5.141 126.268 121.223 -0.160 0.000 2.499 74 L HA 0.007 4.347 4.340 0.001 0.000 0.273 74 L C 0.281 177.076 176.870 -0.125 0.000 1.195 74 L CA 0.251 54.957 54.840 -0.223 0.000 0.882 74 L CB 1.007 42.782 42.059 -0.474 0.000 1.133 74 L HN 0.664 nan 8.230 nan 0.000 0.483 75 V N 4.201 124.064 119.914 -0.086 0.000 3.455 75 V HA 0.325 4.445 4.120 0.001 0.000 0.250 75 V C 0.390 176.459 176.094 -0.042 0.000 1.230 75 V CA 0.714 62.985 62.300 -0.049 0.000 1.105 75 V CB 0.806 32.613 31.823 -0.026 0.000 0.850 75 V HN 0.836 nan 8.190 nan 0.000 0.461 76 A N -1.064 121.728 122.820 -0.047 0.000 2.566 76 A HA 0.648 4.969 4.320 0.001 0.000 0.297 76 A C 0.336 177.907 177.584 -0.021 0.000 1.059 76 A CA 0.181 52.202 52.037 -0.026 0.000 0.691 76 A CB 1.255 20.247 19.000 -0.013 0.000 1.282 76 A HN 1.243 nan 8.150 nan 0.000 0.401 77 G N 1.139 109.939 108.800 -0.000 0.000 2.288 77 G HA2 -0.100 3.861 3.960 0.001 0.000 0.205 77 G HA3 -0.100 3.861 3.960 0.001 0.000 0.205 77 G C 0.367 175.304 174.900 0.061 0.000 1.071 77 G CA 0.769 45.885 45.100 0.026 0.000 0.788 77 G HN 1.129 nan 8.290 nan 0.000 0.491 78 E N 0.016 120.249 120.200 0.055 0.000 2.058 78 E HA -0.070 4.280 4.350 0.001 0.000 0.194 78 E C 2.556 179.253 176.600 0.161 0.000 0.997 78 E CA 1.833 58.300 56.400 0.112 0.000 0.801 78 E CB -0.111 29.634 29.700 0.074 0.000 0.746 78 E HN 0.669 nan 8.360 nan 0.000 0.450 79 R N -0.544 120.013 120.500 0.096 0.000 2.075 79 R HA -0.041 4.299 4.340 0.001 0.000 0.232 79 R C 2.555 178.900 176.300 0.074 0.000 1.126 79 R CA 1.362 57.507 56.100 0.075 0.000 0.963 79 R CB -0.189 30.140 30.300 0.048 0.000 0.858 79 R HN 0.057 nan 8.270 nan 0.000 0.435 80 R N -0.303 120.245 120.500 0.081 0.000 2.081 80 R HA -0.208 4.132 4.340 0.001 0.000 0.235 80 R C 2.139 178.501 176.300 0.104 0.000 1.131 80 R CA 1.662 57.805 56.100 0.071 0.000 0.960 80 R CB -0.366 29.973 30.300 0.064 0.000 0.856 80 R HN 0.240 nan 8.270 nan 0.000 0.436 81 Y N 0.939 121.240 120.300 0.003 0.000 2.114 81 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 81 Y C 1.975 177.879 175.900 0.006 0.000 1.143 81 Y CA 1.748 59.850 58.100 0.004 0.000 1.135 81 Y CB -0.131 38.333 38.460 0.007 0.000 0.980 81 Y HN -0.045 nan 8.280 nan 0.000 0.499 82 R N 0.075 120.523 120.500 -0.087 0.000 2.115 82 R HA -0.086 4.255 4.340 0.001 0.000 0.230 82 R C 2.479 178.699 176.300 -0.133 0.000 1.111 82 R CA 0.996 56.977 56.100 -0.198 0.000 0.976 82 R CB -0.619 29.659 30.300 -0.036 0.000 0.870 82 R HN 0.468 nan 8.270 nan 0.000 0.445 83 A N 1.447 124.232 122.820 -0.058 0.000 1.930 83 A HA -0.065 4.256 4.320 0.001 0.000 0.217 83 A C 2.389 179.938 177.584 -0.058 0.000 1.175 83 A CA 1.521 53.534 52.037 -0.040 0.000 0.627 83 A CB -0.486 18.508 19.000 -0.009 0.000 0.815 83 A HN 0.368 nan 8.150 nan 0.000 0.443 84 A N -0.119 122.659 122.820 -0.070 0.000 1.902 84 A HA -0.050 4.270 4.320 0.001 0.000 0.217 84 A C 2.169 179.692 177.584 -0.102 0.000 1.181 84 A CA 1.486 53.484 52.037 -0.066 0.000 0.623 84 A CB -0.607 18.368 19.000 -0.041 0.000 0.818 84 A HN 0.471 nan 8.150 nan 0.000 0.443 85 L N -1.347 119.766 121.223 -0.184 0.000 2.017 85 L HA -0.218 4.122 4.340 0.001 0.000 0.208 85 L C 2.901 179.708 176.870 -0.106 0.000 1.073 85 L CA 1.691 56.425 54.840 -0.178 0.000 0.745 85 L CB -0.459 41.430 42.059 -0.282 0.000 0.894 85 L HN 0.417 nan 8.230 nan 0.000 0.432 86 M N -0.769 118.774 119.600 -0.094 0.000 2.202 86 M HA -0.202 4.279 4.480 0.001 0.000 0.262 86 M C 2.265 178.539 176.300 -0.042 0.000 1.063 86 M CA 1.791 57.056 55.300 -0.057 0.000 1.097 86 M CB -0.341 32.232 32.600 -0.045 0.000 1.382 86 M HN 0.338 nan 8.290 nan 0.000 0.413 87 A N -0.514 122.280 122.820 -0.042 0.000 2.168 87 A HA 0.190 4.511 4.320 0.001 0.000 0.215 87 A C 1.658 179.226 177.584 -0.027 0.000 1.152 87 A CA 1.099 53.119 52.037 -0.029 0.000 0.716 87 A CB -0.871 18.114 19.000 -0.025 0.000 0.794 87 A HN 0.673 nan 8.150 nan 0.000 0.465 88 G N -1.307 107.473 108.800 -0.034 0.000 2.143 88 G HA2 -0.220 3.740 3.960 0.001 0.000 0.248 88 G HA3 -0.220 3.740 3.960 0.001 0.000 0.248 88 G C 0.096 174.983 174.900 -0.022 0.000 0.991 88 G CA 0.275 45.359 45.100 -0.027 0.000 0.689 88 G HN 0.457 nan 8.290 nan 0.000 0.522 89 L N -0.228 120.981 121.223 -0.024 0.000 2.461 89 L HA 0.217 4.558 4.340 0.001 0.000 0.272 89 L C 1.815 178.678 176.870 -0.011 0.000 1.197 89 L CA -0.040 54.791 54.840 -0.015 0.000 0.836 89 L CB 0.639 42.690 42.059 -0.014 0.000 1.105 89 L HN 0.242 nan 8.230 nan 0.000 0.477 90 Q N 1.017 120.815 119.800 -0.003 0.000 2.259 90 Q HA 0.093 4.433 4.340 0.001 0.000 0.201 90 Q C -0.213 175.793 176.000 0.010 0.000 0.938 90 Q CA 0.761 56.566 55.803 0.003 0.000 0.872 90 Q CB 0.590 29.331 28.738 0.005 0.000 0.971 90 Q HN 0.644 nan 8.270 nan 0.000 0.494 91 E N -0.094 120.110 120.200 0.007 0.000 2.369 91 E HA 0.497 4.848 4.350 0.001 0.000 0.270 91 E C -1.368 175.235 176.600 0.005 0.000 0.909 91 E CA -0.747 55.658 56.400 0.008 0.000 0.775 91 E CB 2.909 32.611 29.700 0.003 0.000 1.270 91 E HN -0.059 nan 8.360 nan 0.000 0.445 92 V N -1.547 118.370 119.914 0.004 0.000 3.087 92 V HA 0.627 4.748 4.120 0.001 0.000 0.306 92 V C -2.664 173.423 176.094 -0.011 0.000 1.187 92 V CA -1.998 60.304 62.300 0.004 0.000 0.999 92 V CB 1.343 33.181 31.823 0.025 0.000 1.049 92 V HN 0.597 nan 8.190 nan 0.000 0.431 93 P HA 0.741 nan 4.420 nan 0.000 0.275 93 P C -0.507 176.774 177.300 -0.033 0.000 1.228 93 P CA 0.076 63.162 63.100 -0.023 0.000 0.786 93 P CB 1.592 33.283 31.700 -0.014 0.000 0.927 94 A N 1.618 124.405 122.820 -0.055 0.000 2.610 94 A HA 0.595 4.915 4.320 0.001 0.000 0.291 94 A C -1.510 176.029 177.584 -0.075 0.000 1.086 94 A CA -0.587 51.408 52.037 -0.071 0.000 0.677 94 A CB 1.480 20.411 19.000 -0.116 0.000 1.278 94 A HN 0.283 nan 8.150 nan 0.000 0.414 95 V N 1.093 120.967 119.914 -0.067 0.000 2.444 95 V HA 0.495 4.615 4.120 0.001 0.000 0.294 95 V C -0.475 175.584 176.094 -0.058 0.000 1.022 95 V CA -0.539 61.729 62.300 -0.053 0.000 0.850 95 V CB 1.527 33.332 31.823 -0.030 0.000 0.992 95 V HN 0.713 nan 8.190 nan 0.000 0.426 96 V N 5.595 125.476 119.914 -0.055 0.000 2.407 96 V HA 0.546 4.666 4.120 0.001 0.000 0.278 96 V C 0.016 176.115 176.094 0.009 0.000 1.037 96 V CA -0.618 61.667 62.300 -0.025 0.000 0.900 96 V CB 1.376 33.191 31.823 -0.014 0.000 0.983 96 V HN 0.837 nan 8.190 nan 0.000 0.459 97 K N 2.216 122.631 120.400 0.023 0.000 2.469 97 K HA 0.459 4.780 4.320 0.001 0.000 0.254 97 K C -1.591 175.027 176.600 0.031 0.000 0.939 97 K CA -0.965 55.336 56.287 0.022 0.000 0.812 97 K CB 2.193 34.699 32.500 0.010 0.000 1.301 97 K HN 0.534 nan 8.250 nan 0.000 0.433 98 D N 3.074 123.489 120.400 0.026 0.000 2.422 98 D HA 0.222 4.863 4.640 0.001 0.000 0.227 98 D C -0.610 175.699 176.300 0.015 0.000 1.190 98 D CA 0.090 54.103 54.000 0.023 0.000 0.905 98 D CB 0.263 41.074 40.800 0.019 0.000 1.034 98 D HN 0.196 nan 8.370 nan 0.000 0.507 99 L N 1.586 122.818 121.223 0.015 0.000 2.346 99 L HA 0.407 4.748 4.340 0.001 0.000 0.276 99 L C 1.106 177.980 176.870 0.007 0.000 1.006 99 L CA -0.931 53.915 54.840 0.009 0.000 0.817 99 L CB 1.840 43.904 42.059 0.008 0.000 1.272 99 L HN 0.226 nan 8.230 nan 0.000 0.421 100 T N -3.076 111.481 114.554 0.005 0.000 2.788 100 T HA 0.103 4.453 4.350 0.001 0.000 0.287 100 T C 0.669 175.371 174.700 0.002 0.000 1.007 100 T CA -0.652 61.450 62.100 0.003 0.000 1.005 100 T CB 1.046 69.915 68.868 0.003 0.000 1.012 100 T HN 0.513 nan 8.240 nan 0.000 0.530 101 D N 0.326 120.726 120.400 0.001 0.000 2.133 101 D HA -0.103 4.537 4.640 0.001 0.000 0.195 101 D C 2.273 178.574 176.300 0.002 0.000 0.997 101 D CA 1.053 55.054 54.000 0.000 0.000 0.840 101 D CB -0.091 40.709 40.800 -0.000 0.000 0.947 101 D HN 0.384 nan 8.370 nan 0.000 0.452 102 R N 0.838 121.340 120.500 0.003 0.000 2.073 102 R HA -0.073 4.268 4.340 0.001 0.000 0.234 102 R C 2.168 178.471 176.300 0.005 0.000 1.134 102 R CA 0.911 57.014 56.100 0.005 0.000 0.952 102 R CB -0.682 29.621 30.300 0.005 0.000 0.850 102 R HN 0.486 nan 8.270 nan 0.000 0.433 103 E N 0.517 120.720 120.200 0.005 0.000 2.106 103 E HA -0.081 4.270 4.350 0.001 0.000 0.192 103 E C 2.002 178.604 176.600 0.005 0.000 0.984 103 E CA 1.060 57.463 56.400 0.005 0.000 0.806 103 E CB -0.140 29.563 29.700 0.005 0.000 0.750 103 E HN 0.305 nan 8.360 nan 0.000 0.458 104 A N 1.694 124.516 122.820 0.003 0.000 1.902 104 A HA -0.140 4.180 4.320 0.001 0.000 0.217 104 A C 2.186 179.771 177.584 0.001 0.000 1.181 104 A CA 0.859 52.896 52.037 0.000 0.000 0.623 104 A CB -0.606 18.393 19.000 -0.003 0.000 0.818 104 A HN 0.214 nan 8.150 nan 0.000 0.443 105 L N -0.617 120.607 121.223 0.003 0.000 1.994 105 L HA -0.210 4.130 4.340 0.001 0.000 0.208 105 L C 2.681 179.557 176.870 0.009 0.000 1.071 105 L CA 2.269 57.112 54.840 0.005 0.000 0.745 105 L CB -0.424 41.639 42.059 0.006 0.000 0.892 105 L HN 0.691 nan 8.230 nan 0.000 0.431 106 E N 0.049 120.256 120.200 0.011 0.000 2.097 106 E HA -0.281 4.069 4.350 0.001 0.000 0.196 106 E C 2.322 178.932 176.600 0.016 0.000 1.000 106 E CA 1.541 57.951 56.400 0.016 0.000 0.804 106 E CB -0.142 29.567 29.700 0.014 0.000 0.740 106 E HN 0.518 nan 8.360 nan 0.000 0.454 107 L N 0.300 121.530 121.223 0.011 0.000 2.017 107 L HA -0.192 4.148 4.340 0.001 0.000 0.208 107 L C 2.741 179.616 176.870 0.009 0.000 1.073 107 L CA 1.130 55.976 54.840 0.009 0.000 0.745 107 L CB -0.569 41.493 42.059 0.004 0.000 0.894 107 L HN 0.267 nan 8.230 nan 0.000 0.432 108 A N 0.159 122.983 122.820 0.006 0.000 1.892 108 A HA -0.227 4.093 4.320 0.001 0.000 0.218 108 A C 2.224 179.814 177.584 0.010 0.000 1.188 108 A CA 1.763 53.802 52.037 0.005 0.000 0.631 108 A CB -0.835 18.166 19.000 0.001 0.000 0.822 108 A HN 0.381 nan 8.150 nan 0.000 0.447 109 L N -0.801 120.431 121.223 0.015 0.000 2.093 109 L HA -0.139 4.201 4.340 0.001 0.000 0.208 109 L C 2.495 179.384 176.870 0.032 0.000 1.085 109 L CA 0.917 55.770 54.840 0.022 0.000 0.755 109 L CB -0.406 41.671 42.059 0.030 0.000 0.904 109 L HN 0.256 nan 8.230 nan 0.000 0.435 110 V N 0.492 120.427 119.914 0.035 0.000 2.453 110 V HA -0.240 3.881 4.120 0.001 0.000 0.247 110 V C 2.486 178.600 176.094 0.033 0.000 1.048 110 V CA 1.957 64.283 62.300 0.043 0.000 1.049 110 V CB -0.513 31.332 31.823 0.036 0.000 0.672 110 V HN 0.638 nan 8.190 nan 0.000 0.457 111 E N 0.295 120.508 120.200 0.021 0.000 2.150 111 E HA -0.244 4.106 4.350 0.001 0.000 0.193 111 E C 2.058 178.666 176.600 0.014 0.000 0.985 111 E CA 1.548 57.958 56.400 0.016 0.000 0.814 111 E CB -0.472 29.234 29.700 0.010 0.000 0.752 111 E HN 0.585 nan 8.360 nan 0.000 0.466 112 N N 0.954 119.661 118.700 0.011 0.000 2.142 112 N HA -0.088 4.653 4.740 0.001 0.000 0.186 112 N C 1.888 177.398 175.510 0.000 0.000 1.023 112 N CA 0.915 53.967 53.050 0.004 0.000 0.852 112 N CB -0.026 38.460 38.487 -0.002 0.000 0.998 112 N HN 0.275 nan 8.380 nan 0.000 0.424 113 L N 1.069 122.298 121.223 0.010 0.000 2.456 113 L HA -0.075 4.265 4.340 0.001 0.000 0.224 113 L C 2.038 178.926 176.870 0.030 0.000 1.148 113 L CA 0.555 55.403 54.840 0.013 0.000 0.825 113 L CB -0.085 42.013 42.059 0.065 0.000 0.937 113 L HN 0.136 nan 8.230 nan 0.000 0.450 114 Q N -0.083 119.734 119.800 0.028 0.000 2.398 114 Q HA 0.072 4.413 4.340 0.001 0.000 0.204 114 Q C 0.623 176.633 176.000 0.016 0.000 0.932 114 Q CA 0.224 56.043 55.803 0.027 0.000 0.916 114 Q CB 0.028 28.780 28.738 0.024 0.000 1.024 114 Q HN 0.478 nan 8.270 nan 0.000 0.504 115 R N 1.540 122.046 120.500 0.010 0.000 2.756 115 R HA -0.000 4.340 4.340 0.001 0.000 0.264 115 R C 0.902 177.204 176.300 0.004 0.000 1.026 115 R CA 0.094 56.197 56.100 0.006 0.000 1.121 115 R CB 0.415 30.717 30.300 0.003 0.000 0.999 115 R HN 0.072 nan 8.270 nan 0.000 0.449 116 E N 1.113 121.315 120.200 0.003 0.000 2.476 116 E HA -0.066 4.284 4.350 0.001 0.000 0.191 116 E C -0.033 176.567 176.600 0.000 0.000 1.064 116 E CA 0.456 56.857 56.400 0.002 0.000 0.866 116 E CB 0.209 29.909 29.700 0.000 0.000 0.952 116 E HN 0.442 nan 8.360 nan 0.000 0.492 117 D N -0.248 120.152 120.400 -0.000 0.000 2.350 117 D HA 0.047 4.687 4.640 0.001 0.000 0.213 117 D C -0.115 176.181 176.300 -0.006 0.000 1.031 117 D CA 0.068 54.068 54.000 0.000 0.000 0.861 117 D CB 0.406 41.208 40.800 0.003 0.000 0.926 117 D HN 0.045 nan 8.370 nan 0.000 0.520 118 L N 0.605 121.820 121.223 -0.014 0.000 2.334 118 L HA 0.267 4.607 4.340 0.001 0.000 0.277 118 L C 0.761 177.616 176.870 -0.026 0.000 1.075 118 L CA -0.433 54.390 54.840 -0.027 0.000 0.804 118 L CB 1.578 43.608 42.059 -0.048 0.000 1.174 118 L HN -0.160 nan 8.230 nan 0.000 0.438 119 S N 3.108 118.789 115.700 -0.031 0.000 2.632 119 S HA 0.480 4.951 4.470 0.001 0.000 0.271 119 S C -1.808 172.767 174.600 -0.042 0.000 1.260 119 S CA -1.070 57.115 58.200 -0.025 0.000 1.010 119 S CB 1.088 64.276 63.200 -0.020 0.000 0.965 119 S HN 0.554 nan 8.310 nan 0.000 0.534 120 P HA -0.041 nan 4.420 nan 0.000 0.225 120 P C 1.376 178.640 177.300 -0.060 0.000 1.148 120 P CA 0.511 63.586 63.100 -0.041 0.000 0.779 120 P CB -0.171 31.523 31.700 -0.011 0.000 0.780 121 V N 0.783 120.668 119.914 -0.047 0.000 2.379 121 V HA -0.166 3.955 4.120 0.001 0.000 0.245 121 V C 2.518 178.565 176.094 -0.078 0.000 1.044 121 V CA 1.695 63.966 62.300 -0.048 0.000 1.036 121 V CB -1.142 30.665 31.823 -0.027 0.000 0.664 121 V HN 0.133 nan 8.190 nan 0.000 0.453 122 E N 0.112 120.263 120.200 -0.082 0.000 2.110 122 E HA -0.266 4.084 4.350 0.001 0.000 0.193 122 E C 2.225 178.718 176.600 -0.177 0.000 0.988 122 E CA 1.320 57.662 56.400 -0.097 0.000 0.804 122 E CB -0.126 29.531 29.700 -0.072 0.000 0.745 122 E HN 0.714 nan 8.360 nan 0.000 0.458 123 E N 1.001 121.060 120.200 -0.235 0.000 2.085 123 E HA -0.242 4.109 4.350 0.001 0.000 0.194 123 E C 2.048 178.206 176.600 -0.736 0.000 0.994 123 E CA 1.171 57.287 56.400 -0.474 0.000 0.801 123 E CB -0.080 29.401 29.700 -0.366 0.000 0.743 123 E HN 0.217 nan 8.360 nan 0.000 0.453 124 A N 1.305 123.898 122.820 -0.378 0.000 1.902 124 A HA -0.158 4.163 4.320 0.001 0.000 0.217 124 A C 2.196 179.705 177.584 -0.124 0.000 1.181 124 A CA 1.465 53.381 52.037 -0.201 0.000 0.623 124 A CB -0.461 18.508 19.000 -0.051 0.000 0.818 124 A HN 0.211 nan 8.150 nan 0.000 0.443 125 R N -0.831 119.600 120.500 -0.115 0.000 2.096 125 R HA -0.095 4.246 4.340 0.001 0.000 0.235 125 R C 2.355 178.625 176.300 -0.051 0.000 1.127 125 R CA 1.063 57.129 56.100 -0.057 0.000 0.968 125 R CB -0.576 29.695 30.300 -0.049 0.000 0.861 125 R HN 0.535 nan 8.270 nan 0.000 0.440 126 G N 0.216 108.944 108.800 -0.121 0.000 2.404 126 G HA2 -0.245 3.715 3.960 0.001 0.000 0.215 126 G HA3 -0.245 3.715 3.960 0.001 0.000 0.215 126 G C 1.215 176.153 174.900 0.063 0.000 1.174 126 G CA 0.491 45.553 45.100 -0.064 0.000 0.780 126 G HN 0.339 nan 8.290 nan 0.000 0.537 127 Y N 0.302 120.605 120.300 0.004 0.000 2.128 127 Y HA -0.229 4.322 4.550 0.001 0.000 0.284 127 Y C 3.162 179.064 175.900 0.004 0.000 1.154 127 Y CA 1.256 59.358 58.100 0.004 0.000 1.149 127 Y CB -0.188 38.274 38.460 0.004 0.000 0.976 127 Y HN 0.237 nan 8.280 nan 0.000 0.505 128 Q N 0.669 120.568 119.800 0.165 0.000 2.096 128 Q HA -0.235 4.105 4.340 0.001 0.000 0.204 128 Q C 2.408 178.448 176.000 0.066 0.000 0.982 128 Q CA 1.489 57.348 55.803 0.092 0.000 0.850 128 Q CB -0.250 28.523 28.738 0.058 0.000 0.901 128 Q HN 0.482 nan 8.270 nan 0.000 0.422 129 A N 0.690 123.544 122.820 0.057 0.000 1.908 129 A HA -0.172 4.149 4.320 0.001 0.000 0.218 129 A C 2.034 179.646 177.584 0.046 0.000 1.181 129 A CA 1.275 53.336 52.037 0.040 0.000 0.627 129 A CB -0.684 18.334 19.000 0.029 0.000 0.818 129 A HN 0.460 nan 8.150 nan 0.000 0.445 130 L N -0.711 120.553 121.223 0.068 0.000 2.093 130 L HA -0.149 4.191 4.340 0.001 0.000 0.208 130 L C 2.529 179.423 176.870 0.041 0.000 1.085 130 L CA 0.835 55.709 54.840 0.057 0.000 0.755 130 L CB -0.465 41.640 42.059 0.077 0.000 0.904 130 L HN 0.384 nan 8.230 nan 0.000 0.435 131 L N -0.498 120.753 121.223 0.047 0.000 2.046 131 L HA -0.210 4.130 4.340 0.001 0.000 0.208 131 L C 2.439 179.323 176.870 0.024 0.000 1.077 131 L CA 1.344 56.202 54.840 0.030 0.000 0.747 131 L CB -0.513 41.566 42.059 0.034 0.000 0.896 131 L HN 0.292 nan 8.230 nan 0.000 0.432 132 E N -0.212 120.004 120.200 0.027 0.000 2.204 132 E HA -0.213 4.138 4.350 0.001 0.000 0.195 132 E C 2.092 178.702 176.600 0.016 0.000 0.990 132 E CA 1.034 57.446 56.400 0.020 0.000 0.821 132 E CB -0.080 29.633 29.700 0.020 0.000 0.750 132 E HN 0.512 nan 8.360 nan 0.000 0.477 133 M N -0.967 118.643 119.600 0.018 0.000 2.659 133 M HA 0.052 4.533 4.480 0.001 0.000 0.243 133 M C 1.152 177.459 176.300 0.011 0.000 1.111 133 M CA 0.797 56.106 55.300 0.014 0.000 1.070 133 M CB 0.699 33.308 32.600 0.016 0.000 1.525 133 M HN 0.330 nan 8.290 nan 0.000 0.517 134 G N 0.248 109.055 108.800 0.011 0.000 2.184 134 G HA2 -0.173 3.787 3.960 0.001 0.000 0.206 134 G HA3 -0.173 3.787 3.960 0.001 0.000 0.206 134 G C -0.161 174.742 174.900 0.005 0.000 0.995 134 G CA -0.626 44.478 45.100 0.007 0.000 0.651 134 G HN 0.239 nan 8.290 nan 0.000 0.511 135 L N 1.333 122.559 121.223 0.006 0.000 2.466 135 L HA 0.672 5.013 4.340 0.001 0.000 0.257 135 L C 1.166 178.034 176.870 -0.004 0.000 1.189 135 L CA 0.336 55.176 54.840 0.001 0.000 0.813 135 L CB 0.968 43.029 42.059 0.003 0.000 1.118 135 L HN 0.097 nan 8.230 nan 0.000 0.471 136 T N -0.259 114.288 114.554 -0.012 0.000 2.928 136 T HA 0.166 4.516 4.350 0.001 0.000 0.284 136 T C 0.940 175.619 174.700 -0.034 0.000 1.008 136 T CA -0.396 61.694 62.100 -0.018 0.000 1.057 136 T CB 1.298 70.156 68.868 -0.017 0.000 1.018 136 T HN 0.583 nan 8.240 nan 0.000 0.493 137 Q N 0.718 120.494 119.800 -0.039 0.000 2.112 137 Q HA -0.225 4.115 4.340 0.001 0.000 0.206 137 Q C 1.945 177.894 176.000 -0.085 0.000 0.987 137 Q CA 1.886 57.647 55.803 -0.070 0.000 0.858 137 Q CB -0.035 28.668 28.738 -0.058 0.000 0.905 137 Q HN 0.649 nan 8.270 nan 0.000 0.420 138 E N 1.149 121.314 120.200 -0.057 0.000 2.051 138 E HA -0.208 4.143 4.350 0.001 0.000 0.192 138 E C 1.490 178.058 176.600 -0.053 0.000 0.991 138 E CA 1.631 58.000 56.400 -0.052 0.000 0.799 138 E CB 0.043 29.722 29.700 -0.035 0.000 0.748 138 E HN 0.354 nan 8.360 nan 0.000 0.449 139 E N -0.536 119.638 120.200 -0.043 0.000 2.106 139 E HA -0.124 4.227 4.350 0.001 0.000 0.192 139 E C 2.159 178.732 176.600 -0.046 0.000 0.984 139 E CA 1.137 57.516 56.400 -0.035 0.000 0.806 139 E CB 0.035 29.722 29.700 -0.021 0.000 0.750 139 E HN 0.122 nan 8.360 nan 0.000 0.458 140 V N 1.328 121.202 119.914 -0.067 0.000 2.295 140 V HA -0.290 3.830 4.120 0.001 0.000 0.246 140 V C 2.318 178.331 176.094 -0.135 0.000 1.049 140 V CA 1.903 64.147 62.300 -0.093 0.000 1.024 140 V CB -0.692 31.045 31.823 -0.144 0.000 0.648 140 V HN 0.342 nan 8.190 nan 0.000 0.447 141 A N -0.052 122.670 122.820 -0.164 0.000 1.883 141 A HA -0.295 4.025 4.320 0.001 0.000 0.217 141 A C 2.287 179.822 177.584 -0.082 0.000 1.186 141 A CA 2.330 54.275 52.037 -0.153 0.000 0.624 141 A CB -0.578 18.344 19.000 -0.130 0.000 0.822 141 A HN 0.440 nan 8.150 nan 0.000 0.444 142 R N -0.090 120.374 120.500 -0.059 0.000 2.081 142 R HA -0.056 4.284 4.340 0.001 0.000 0.235 142 R C 2.281 178.568 176.300 -0.023 0.000 1.131 142 R CA 1.666 57.745 56.100 -0.035 0.000 0.960 142 R CB -0.348 29.936 30.300 -0.027 0.000 0.856 142 R HN 0.535 nan 8.270 nan 0.000 0.436 143 R N -0.284 120.203 120.500 -0.021 0.000 2.115 143 R HA -0.028 4.312 4.340 0.001 0.000 0.226 143 R C 1.882 178.188 176.300 0.009 0.000 1.100 143 R CA 1.581 57.679 56.100 -0.003 0.000 0.980 143 R CB -0.377 29.925 30.300 0.004 0.000 0.875 143 R HN 0.349 nan 8.270 nan 0.000 0.445 144 V N -2.843 117.076 119.914 0.008 0.000 3.647 144 V HA 0.399 4.519 4.120 0.001 0.000 0.279 144 V C 0.937 177.046 176.094 0.026 0.000 1.314 144 V CA 0.426 62.750 62.300 0.039 0.000 1.125 144 V CB -0.120 31.763 31.823 0.100 0.000 0.907 144 V HN 0.375 nan 8.190 nan 0.000 0.434 145 G N 0.703 109.505 108.800 0.002 0.000 2.256 145 G HA2 -0.237 3.724 3.960 0.001 0.000 0.272 145 G HA3 -0.237 3.724 3.960 0.001 0.000 0.272 145 G C -0.098 174.801 174.900 -0.001 0.000 1.076 145 G CA 0.689 45.789 45.100 0.001 0.000 0.882 145 G HN 0.692 nan 8.290 nan 0.000 0.497 146 K N -0.812 119.575 120.400 -0.021 0.000 2.466 146 K HA 0.800 5.120 4.320 0.001 0.000 0.260 146 K C 0.354 176.925 176.600 -0.048 0.000 1.011 146 K CA -0.470 55.802 56.287 -0.025 0.000 0.871 146 K CB 1.929 34.420 32.500 -0.016 0.000 1.404 146 K HN 0.610 nan 8.250 nan 0.000 0.450 147 A N 0.862 123.660 122.820 -0.038 0.000 2.386 147 A HA 0.132 4.452 4.320 0.001 0.000 0.248 147 A C 1.144 178.688 177.584 -0.067 0.000 1.082 147 A CA 0.002 52.014 52.037 -0.041 0.000 0.789 147 A CB 0.463 19.449 19.000 -0.024 0.000 1.025 147 A HN 0.908 nan 8.150 nan 0.000 0.490 148 R N 0.872 121.335 120.500 -0.063 0.000 2.105 148 R HA -0.158 4.182 4.340 0.001 0.000 0.239 148 R C 2.174 178.436 176.300 -0.064 0.000 1.135 148 R CA 2.179 58.233 56.100 -0.076 0.000 0.967 148 R CB -0.297 29.970 30.300 -0.054 0.000 0.861 148 R HN 0.929 nan 8.270 nan 0.000 0.442 149 S N -0.758 114.918 115.700 -0.038 0.000 2.382 149 S HA -0.111 4.359 4.470 0.001 0.000 0.228 149 S C 1.860 176.452 174.600 -0.014 0.000 1.027 149 S CA 1.661 59.848 58.200 -0.021 0.000 0.991 149 S CB -0.471 62.722 63.200 -0.011 0.000 0.823 149 S HN 0.317 nan 8.310 nan 0.000 0.469 150 T N 2.259 116.802 114.554 -0.019 0.000 2.746 150 T HA -0.008 4.342 4.350 0.001 0.000 0.267 150 T C 1.897 176.609 174.700 0.020 0.000 1.039 150 T CA 1.417 63.523 62.100 0.011 0.000 1.142 150 T CB -0.555 68.321 68.868 0.014 0.000 0.866 150 T HN 0.298 nan 8.240 nan 0.000 0.444 151 V N 1.600 121.452 119.914 -0.104 0.000 2.358 151 V HA -0.132 3.989 4.120 0.001 0.000 0.246 151 V C 2.866 178.950 176.094 -0.017 0.000 1.047 151 V CA 1.639 63.804 62.300 -0.224 0.000 1.035 151 V CB -1.147 30.389 31.823 -0.478 0.000 0.658 151 V HN 0.518 nan 8.190 nan 0.000 0.452 152 A N 0.286 123.093 122.820 -0.022 0.000 1.902 152 A HA -0.235 4.085 4.320 0.001 0.000 0.217 152 A C 2.032 179.640 177.584 0.041 0.000 1.181 152 A CA 2.235 54.279 52.037 0.011 0.000 0.623 152 A CB -0.740 18.259 19.000 -0.003 0.000 0.818 152 A HN 0.589 nan 8.150 nan 0.000 0.443 153 N N 0.280 119.005 118.700 0.042 0.000 2.120 153 N HA -0.048 4.692 4.740 0.001 0.000 0.188 153 N C 1.831 177.385 175.510 0.073 0.000 1.024 153 N CA 1.595 54.675 53.050 0.049 0.000 0.852 153 N CB -0.396 38.115 38.487 0.040 0.000 1.003 153 N HN 0.451 nan 8.380 nan 0.000 0.424 154 A N 0.602 123.495 122.820 0.121 0.000 1.902 154 A HA -0.082 4.238 4.320 0.001 0.000 0.217 154 A C 2.154 179.809 177.584 0.118 0.000 1.181 154 A CA 1.031 53.154 52.037 0.143 0.000 0.623 154 A CB -0.819 18.352 19.000 0.284 0.000 0.818 154 A HN 0.249 nan 8.150 nan 0.000 0.443 155 L N -1.122 120.186 121.223 0.143 0.000 2.131 155 L HA -0.199 4.141 4.340 0.001 0.000 0.210 155 L C 2.771 179.677 176.870 0.061 0.000 1.092 155 L CA 1.358 56.259 54.840 0.103 0.000 0.759 155 L CB -0.447 41.671 42.059 0.097 0.000 0.903 155 L HN 0.353 nan 8.230 nan 0.000 0.435 156 R N -0.024 120.508 120.500 0.053 0.000 2.127 156 R HA -0.152 4.188 4.340 0.001 0.000 0.238 156 R C 2.223 178.543 176.300 0.034 0.000 1.134 156 R CA 1.099 57.221 56.100 0.038 0.000 0.975 156 R CB -0.390 29.930 30.300 0.034 0.000 0.865 156 R HN 0.352 nan 8.270 nan 0.000 0.447 157 L N 0.590 121.834 121.223 0.035 0.000 2.187 157 L HA -0.183 4.157 4.340 0.001 0.000 0.213 157 L C 1.948 178.831 176.870 0.021 0.000 1.100 157 L CA 0.962 55.818 54.840 0.026 0.000 0.765 157 L CB -0.362 41.709 42.059 0.021 0.000 0.904 157 L HN 0.253 nan 8.230 nan 0.000 0.437 158 L N -0.038 121.199 121.223 0.023 0.000 2.551 158 L HA -0.144 4.197 4.340 0.001 0.000 0.228 158 L C 2.334 179.216 176.870 0.019 0.000 1.153 158 L CA 0.568 55.419 54.840 0.018 0.000 0.851 158 L CB -0.410 41.661 42.059 0.020 0.000 0.959 158 L HN 0.509 nan 8.230 nan 0.000 0.451 159 Q N -0.125 119.688 119.800 0.022 0.000 2.360 159 Q HA 0.141 4.481 4.340 0.001 0.000 0.202 159 Q C 0.643 176.656 176.000 0.022 0.000 0.915 159 Q CA 0.021 55.836 55.803 0.021 0.000 0.943 159 Q CB 0.155 28.907 28.738 0.023 0.000 1.064 159 Q HN 0.438 nan 8.270 nan 0.000 0.511 160 L N 3.357 124.593 121.223 0.021 0.000 2.436 160 L HA 0.312 4.652 4.340 0.001 0.000 0.265 160 L C -1.858 175.023 176.870 0.018 0.000 1.168 160 L CA -2.165 52.688 54.840 0.022 0.000 0.815 160 L CB 0.262 42.333 42.059 0.021 0.000 1.109 160 L HN 0.043 nan 8.230 nan 0.000 0.462 161 P HA 0.116 nan 4.420 nan 0.000 0.272 161 P C -2.368 174.939 177.300 0.011 0.000 1.223 161 P CA -1.398 61.712 63.100 0.017 0.000 0.784 161 P CB 0.311 32.023 31.700 0.021 0.000 0.923 162 P HA -0.225 nan 4.420 nan 0.000 0.216 162 P C 1.515 178.816 177.300 0.001 0.000 1.154 162 P CA 1.801 64.904 63.100 0.004 0.000 0.865 162 P CB -0.129 31.573 31.700 0.004 0.000 0.789 163 E N -0.338 119.862 120.200 0.001 0.000 2.204 163 E HA -0.123 4.228 4.350 0.001 0.000 0.194 163 E C 1.910 178.505 176.600 -0.009 0.000 0.989 163 E CA 1.498 57.895 56.400 -0.004 0.000 0.824 163 E CB -1.170 28.528 29.700 -0.004 0.000 0.756 163 E HN 0.208 nan 8.360 nan 0.000 0.477 164 A N 1.836 124.654 122.820 -0.004 0.000 1.929 164 A HA 0.022 4.343 4.320 0.001 0.000 0.216 164 A C 2.432 180.015 177.584 -0.003 0.000 1.176 164 A CA 0.686 52.719 52.037 -0.006 0.000 0.628 164 A CB -0.599 18.403 19.000 0.003 0.000 0.816 164 A HN 0.187 nan 8.150 nan 0.000 0.444 165 L N -0.616 120.607 121.223 0.000 0.000 2.093 165 L HA -0.137 4.203 4.340 0.001 0.000 0.208 165 L C 2.569 179.436 176.870 -0.004 0.000 1.085 165 L CA 1.040 55.880 54.840 -0.000 0.000 0.755 165 L CB -0.493 41.566 42.059 -0.000 0.000 0.904 165 L HN 0.329 nan 8.230 nan 0.000 0.435 166 E N 0.385 120.581 120.200 -0.006 0.000 2.106 166 E HA -0.167 4.183 4.350 0.001 0.000 0.192 166 E C 2.304 178.897 176.600 -0.012 0.000 0.984 166 E CA 1.329 57.724 56.400 -0.009 0.000 0.806 166 E CB -0.103 29.591 29.700 -0.009 0.000 0.750 166 E HN 0.440 nan 8.360 nan 0.000 0.458 167 A N 1.246 124.055 122.820 -0.017 0.000 1.972 167 A HA -0.116 4.205 4.320 0.001 0.000 0.219 167 A C 2.276 179.850 177.584 -0.016 0.000 1.169 167 A CA 0.840 52.862 52.037 -0.025 0.000 0.635 167 A CB -0.551 18.424 19.000 -0.042 0.000 0.810 167 A HN 0.229 nan 8.150 nan 0.000 0.446 168 L N -0.530 120.690 121.223 -0.006 0.000 2.027 168 L HA -0.145 4.195 4.340 0.001 0.000 0.206 168 L C 2.552 179.425 176.870 0.004 0.000 1.074 168 L CA 1.620 56.465 54.840 0.007 0.000 0.745 168 L CB -0.418 41.648 42.059 0.012 0.000 0.898 168 L HN 0.482 nan 8.230 nan 0.000 0.433 169 E N -0.189 120.010 120.200 -0.001 0.000 2.153 169 E HA -0.243 4.108 4.350 0.001 0.000 0.194 169 E C 2.033 178.633 176.600 -0.001 0.000 0.988 169 E CA 0.926 57.325 56.400 -0.002 0.000 0.811 169 E CB -0.053 29.643 29.700 -0.005 0.000 0.746 169 E HN 0.511 nan 8.360 nan 0.000 0.466 170 R N -0.412 120.086 120.500 -0.003 0.000 2.299 170 R HA 0.018 4.359 4.340 0.001 0.000 0.197 170 R C 1.223 177.522 176.300 -0.001 0.000 0.971 170 R CA 0.518 56.616 56.100 -0.004 0.000 1.030 170 R CB 0.255 30.549 30.300 -0.009 0.000 0.932 170 R HN 0.254 nan 8.270 nan 0.000 0.477 171 G N 1.185 109.986 108.800 0.002 0.000 2.143 171 G HA2 -0.307 3.654 3.960 0.001 0.000 0.248 171 G HA3 -0.307 3.654 3.960 0.001 0.000 0.248 171 G C 0.491 175.391 174.900 0.001 0.000 0.991 171 G CA 0.455 45.560 45.100 0.008 0.000 0.689 171 G HN 0.445 nan 8.290 nan 0.000 0.522 172 E N -0.520 119.672 120.200 -0.014 0.000 2.285 172 E HA 0.212 4.563 4.350 0.001 0.000 0.194 172 E C 1.488 178.050 176.600 -0.064 0.000 0.997 172 E CA 1.123 57.500 56.400 -0.038 0.000 0.845 172 E CB 0.132 29.802 29.700 -0.050 0.000 0.782 172 E HN 0.911 nan 8.360 nan 0.000 0.491 173 I N -2.921 117.630 120.570 -0.032 0.000 3.095 173 I HA 0.412 4.582 4.170 0.001 0.000 0.310 173 I C -0.096 176.114 176.117 0.155 0.000 1.196 173 I CA -1.181 60.116 61.300 -0.005 0.000 0.985 173 I CB 2.231 40.164 38.000 -0.112 0.000 1.250 173 I HN -0.256 nan 8.210 nan 0.000 0.446 174 T N 0.151 114.932 114.554 0.379 0.000 2.923 174 T HA 0.641 4.991 4.350 0.001 0.000 0.281 174 T C 1.093 175.852 174.700 0.097 0.000 0.995 174 T CA -0.106 62.090 62.100 0.161 0.000 0.985 174 T CB 1.660 70.566 68.868 0.064 0.000 1.114 174 T HN 0.888 nan 8.240 nan 0.000 0.548 175 A N 0.473 123.314 122.820 0.035 0.000 1.972 175 A HA 0.160 4.480 4.320 0.001 0.000 0.219 175 A C 2.396 179.982 177.584 0.003 0.000 1.169 175 A CA 1.866 53.916 52.037 0.022 0.000 0.635 175 A CB -1.714 17.292 19.000 0.011 0.000 0.810 175 A HN 1.106 nan 8.150 nan 0.000 0.446 176 G N -1.195 107.574 108.800 -0.052 0.000 2.418 176 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 176 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 176 G C 1.503 176.343 174.900 -0.100 0.000 1.158 176 G CA 1.093 46.129 45.100 -0.108 0.000 0.771 176 G HN 0.666 nan 8.290 nan 0.000 0.545 177 H N 0.866 119.932 119.070 -0.007 0.000 2.353 177 H HA -0.016 4.540 4.556 0.001 0.000 0.300 177 H C 2.983 178.306 175.328 -0.008 0.000 1.090 177 H CA 1.307 57.348 56.048 -0.012 0.000 1.327 177 H CB -0.558 29.192 29.762 -0.020 0.000 1.383 177 H HN 0.384 nan 8.280 nan 0.000 0.508 178 A N 1.593 124.487 122.820 0.124 0.000 1.908 178 A HA -0.204 4.117 4.320 0.001 0.000 0.218 178 A C 2.526 180.139 177.584 0.048 0.000 1.181 178 A CA 1.532 53.610 52.037 0.069 0.000 0.627 178 A CB -0.415 18.615 19.000 0.050 0.000 0.818 178 A HN 0.342 nan 8.150 nan 0.000 0.445 179 R N -0.618 119.902 120.500 0.034 0.000 2.092 179 R HA -0.039 4.301 4.340 0.001 0.000 0.231 179 R C 2.482 178.799 176.300 0.028 0.000 1.119 179 R CA 1.087 57.202 56.100 0.024 0.000 0.970 179 R CB -0.480 29.826 30.300 0.010 0.000 0.864 179 R HN 0.518 nan 8.270 nan 0.000 0.440 180 A N 1.551 124.389 122.820 0.031 0.000 1.902 180 A HA -0.125 4.195 4.320 0.001 0.000 0.217 180 A C 2.194 179.808 177.584 0.050 0.000 1.181 180 A CA 1.149 53.209 52.037 0.038 0.000 0.623 180 A CB -0.558 18.470 19.000 0.047 0.000 0.818 180 A HN 0.173 nan 8.150 nan 0.000 0.443 181 L N -0.649 120.607 121.223 0.055 0.000 2.131 181 L HA -0.149 4.192 4.340 0.001 0.000 0.210 181 L C 2.379 179.280 176.870 0.051 0.000 1.092 181 L CA 0.725 55.598 54.840 0.054 0.000 0.759 181 L CB -0.475 41.611 42.059 0.045 0.000 0.903 181 L HN 0.371 nan 8.230 nan 0.000 0.435 182 L N -0.837 120.412 121.223 0.043 0.000 2.275 182 L HA -0.176 4.164 4.340 0.001 0.000 0.215 182 L C 2.424 179.316 176.870 0.038 0.000 1.119 182 L CA 0.995 55.858 54.840 0.038 0.000 0.790 182 L CB -0.223 41.855 42.059 0.032 0.000 0.919 182 L HN 0.369 nan 8.230 nan 0.000 0.443 183 M N -0.819 118.805 119.600 0.040 0.000 2.562 183 M HA 0.018 4.498 4.480 0.001 0.000 0.257 183 M C 0.569 176.897 176.300 0.048 0.000 1.099 183 M CA 0.697 56.020 55.300 0.039 0.000 1.099 183 M CB 0.047 32.670 32.600 0.037 0.000 1.427 183 M HN 0.123 nan 8.290 nan 0.000 0.489 184 L N 0.540 121.799 121.223 0.061 0.000 2.421 184 L HA 0.212 4.553 4.340 0.001 0.000 0.263 184 L C 0.720 177.625 176.870 0.060 0.000 1.122 184 L CA -0.783 54.102 54.840 0.075 0.000 0.804 184 L CB 0.540 42.666 42.059 0.112 0.000 1.150 184 L HN 0.031 nan 8.230 nan 0.000 0.457 185 E N 1.702 121.934 120.200 0.054 0.000 2.398 185 E HA 0.047 4.398 4.350 0.001 0.000 0.263 185 E C -1.658 174.970 176.600 0.046 0.000 1.046 185 E CA -1.565 54.858 56.400 0.039 0.000 0.908 185 E CB 0.639 30.354 29.700 0.025 0.000 0.963 185 E HN 0.317 nan 8.360 nan 0.000 0.431 186 P HA -0.221 nan 4.420 nan 0.000 0.217 186 P C 0.502 177.828 177.300 0.045 0.000 1.158 186 P CA 1.595 64.718 63.100 0.038 0.000 0.887 186 P CB 0.280 31.997 31.700 0.028 0.000 0.792 187 E N -1.123 119.099 120.200 0.036 0.000 2.409 187 E HA -0.120 4.230 4.350 0.001 0.000 0.198 187 E C 0.985 177.621 176.600 0.060 0.000 1.024 187 E CA 0.998 57.419 56.400 0.036 0.000 0.861 187 E CB -0.781 28.927 29.700 0.014 0.000 0.788 187 E HN 0.390 nan 8.360 nan 0.000 0.521 188 D N -0.547 119.903 120.400 0.083 0.000 2.398 188 D HA 0.115 4.756 4.640 0.001 0.000 0.210 188 D C 1.364 177.801 176.300 0.228 0.000 1.094 188 D CA -0.008 54.086 54.000 0.157 0.000 0.839 188 D CB 0.143 41.021 40.800 0.129 0.000 0.963 188 D HN 0.070 nan 8.370 nan 0.000 0.506 189 R N 0.364 120.949 120.500 0.141 0.000 2.081 189 R HA 0.013 4.353 4.340 0.001 0.000 0.235 189 R C 2.227 178.585 176.300 0.096 0.000 1.131 189 R CA 0.760 56.926 56.100 0.109 0.000 0.960 189 R CB -0.203 30.138 30.300 0.069 0.000 0.856 189 R HN 0.164 nan 8.270 nan 0.000 0.436 190 L N -0.911 120.373 121.223 0.102 0.000 2.046 190 L HA -0.214 4.126 4.340 0.001 0.000 0.208 190 L C 2.380 179.305 176.870 0.092 0.000 1.077 190 L CA 1.326 56.212 54.840 0.077 0.000 0.747 190 L CB -0.503 41.602 42.059 0.077 0.000 0.896 190 L HN 0.372 nan 8.230 nan 0.000 0.432 191 W N 1.065 122.364 121.300 -0.001 0.000 2.335 191 W HA -0.152 4.507 4.660 -0.000 0.000 0.311 191 W C 2.305 178.823 176.519 -0.002 0.000 1.213 191 W CA 1.747 59.091 57.345 -0.002 0.000 1.274 191 W CB -0.644 28.817 29.460 0.001 0.000 1.148 191 W HN 0.067 nan 8.180 nan 0.000 0.498 192 G N 1.044 109.818 108.800 -0.044 0.000 2.442 192 G HA2 -0.299 3.662 3.960 0.001 0.000 0.219 192 G HA3 -0.299 3.662 3.960 0.001 0.000 0.219 192 G C 1.613 176.346 174.900 -0.278 0.000 1.141 192 G CA 1.063 46.002 45.100 -0.269 0.000 0.763 192 G HN 0.380 nan 8.290 nan 0.000 0.554 193 L N -0.023 121.107 121.223 -0.154 0.000 2.017 193 L HA -0.076 4.265 4.340 0.001 0.000 0.208 193 L C 2.983 179.733 176.870 -0.200 0.000 1.073 193 L CA 1.733 56.489 54.840 -0.140 0.000 0.745 193 L CB -0.321 41.693 42.059 -0.074 0.000 0.894 193 L HN 0.235 nan 8.230 nan 0.000 0.432 194 K N -0.521 119.745 120.400 -0.223 0.000 2.032 194 K HA -0.209 4.112 4.320 0.001 0.000 0.209 194 K C 1.932 178.355 176.600 -0.296 0.000 1.048 194 K CA 1.444 57.596 56.287 -0.226 0.000 0.927 194 K CB -0.115 32.266 32.500 -0.198 0.000 0.712 194 K HN 0.334 nan 8.250 nan 0.000 0.441 195 E N 0.938 120.848 120.200 -0.484 0.000 2.058 195 E HA -0.186 4.164 4.350 0.001 0.000 0.194 195 E C 2.116 178.547 176.600 -0.281 0.000 0.997 195 E CA 1.173 57.301 56.400 -0.452 0.000 0.801 195 E CB -0.286 28.987 29.700 -0.711 0.000 0.746 195 E HN 0.360 nan 8.360 nan 0.000 0.450 196 I N 0.867 121.276 120.570 -0.269 0.000 2.208 196 I HA -0.292 3.879 4.170 0.001 0.000 0.245 196 I C 2.514 178.499 176.117 -0.219 0.000 1.097 196 I CA 1.023 62.184 61.300 -0.231 0.000 1.363 196 I CB -0.308 37.523 38.000 -0.282 0.000 1.051 196 I HN 0.052 nan 8.210 nan 0.000 0.413 197 L N -0.059 121.043 121.223 -0.201 0.000 2.023 197 L HA -0.163 4.177 4.340 0.001 0.000 0.205 197 L C 2.586 179.385 176.870 -0.120 0.000 1.073 197 L CA 1.208 55.955 54.840 -0.154 0.000 0.745 197 L CB -0.520 41.461 42.059 -0.130 0.000 0.900 197 L HN 0.146 nan 8.230 nan 0.000 0.435 198 E N 0.621 120.747 120.200 -0.124 0.000 2.028 198 E HA -0.200 4.150 4.350 0.001 0.000 0.191 198 E C 1.906 178.457 176.600 -0.083 0.000 0.988 198 E CA 1.357 57.700 56.400 -0.095 0.000 0.799 198 E CB 0.186 29.825 29.700 -0.101 0.000 0.755 198 E HN 0.056 nan 8.360 nan 0.000 0.447 199 K N -0.925 119.415 120.400 -0.100 0.000 2.418 199 K HA 0.213 4.534 4.320 0.001 0.000 0.195 199 K C 0.698 177.261 176.600 -0.062 0.000 1.035 199 K CA 0.695 56.938 56.287 -0.073 0.000 1.003 199 K CB 0.275 32.728 32.500 -0.079 0.000 0.793 199 K HN 0.268 nan 8.250 nan 0.000 0.494 200 G N 1.944 110.696 108.800 -0.080 0.000 2.305 200 G HA2 -0.278 3.683 3.960 0.001 0.000 0.287 200 G HA3 -0.278 3.683 3.960 0.001 0.000 0.287 200 G C 0.071 174.948 174.900 -0.038 0.000 1.036 200 G CA 0.621 45.681 45.100 -0.066 0.000 0.887 200 G HN 0.346 nan 8.290 nan 0.000 0.505 201 L N -1.943 119.256 121.223 -0.040 0.000 2.466 201 L HA 0.842 5.182 4.340 0.001 0.000 0.257 201 L C 0.858 177.785 176.870 0.095 0.000 1.189 201 L CA -0.423 54.423 54.840 0.010 0.000 0.813 201 L CB 0.812 42.870 42.059 -0.001 0.000 1.118 201 L HN 0.158 nan 8.230 nan 0.000 0.471 202 S N -0.397 115.373 115.700 0.116 0.000 2.730 202 S HA 0.364 4.835 4.470 0.001 0.000 0.284 202 S C 1.148 175.822 174.600 0.124 0.000 1.153 202 S CA -0.607 57.696 58.200 0.170 0.000 0.995 202 S CB 1.613 64.847 63.200 0.056 0.000 1.058 202 S HN 0.508 nan 8.310 nan 0.000 0.552 203 V N 2.776 122.611 119.914 -0.133 0.000 2.277 203 V HA -0.220 3.901 4.120 0.001 0.000 0.253 203 V C 2.664 178.716 176.094 -0.070 0.000 1.067 203 V CA 2.582 64.724 62.300 -0.265 0.000 1.047 203 V CB -1.107 30.516 31.823 -0.332 0.000 0.649 203 V HN 0.835 nan 8.190 nan 0.000 0.447 204 R N 0.626 121.099 120.500 -0.045 0.000 2.097 204 R HA -0.216 4.125 4.340 0.001 0.000 0.236 204 R C 2.343 178.648 176.300 0.008 0.000 1.135 204 R CA 2.233 58.324 56.100 -0.015 0.000 0.934 204 R CB -0.802 29.492 30.300 -0.010 0.000 0.846 204 R HN 0.672 nan 8.270 nan 0.000 0.431 205 Q N -0.502 119.311 119.800 0.021 0.000 2.124 205 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 205 Q C 2.157 178.179 176.000 0.036 0.000 0.977 205 Q CA 1.543 57.363 55.803 0.028 0.000 0.850 205 Q CB -0.284 28.471 28.738 0.028 0.000 0.901 205 Q HN 0.492 nan 8.270 nan 0.000 0.429 206 A N 1.828 124.682 122.820 0.057 0.000 1.873 206 A HA -0.205 4.115 4.320 0.001 0.000 0.218 206 A C 0.858 178.473 177.584 0.052 0.000 1.193 206 A CA 1.064 53.143 52.037 0.070 0.000 0.629 206 A CB -0.515 18.586 19.000 0.168 0.000 0.826 206 A HN 0.333 nan 8.150 nan 0.000 0.447 207 E N -0.456 119.768 120.200 0.039 0.000 2.037 207 E HA 0.362 4.713 4.350 0.001 0.000 0.253 207 E C 0.381 177.008 176.600 0.045 0.000 1.265 207 E CA 0.195 56.617 56.400 0.037 0.000 0.972 207 E CB -0.024 29.688 29.700 0.020 0.000 1.054 207 E HN 0.565 nan 8.360 nan 0.000 0.432 208 A N 1.913 124.771 122.820 0.064 0.000 3.447 208 A HA 0.466 4.786 4.320 0.001 0.000 0.160 208 A C -0.119 177.538 177.584 0.121 0.000 1.326 208 A CA 0.251 52.334 52.037 0.077 0.000 1.399 208 A CB -0.070 18.972 19.000 0.070 0.000 1.167 208 A HN 0.807 nan 8.150 nan 0.000 0.527 209 L N 0.000 121.323 121.223 0.166 0.000 2.949 209 L HA 0.000 4.340 4.340 0.001 0.000 0.249 209 L CA 0.000 nan 54.840 nan 0.000 0.813 209 L CB 0.000 nan 42.059 nan 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502