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 2yvt_1_A DATA FIRST_RESID 5 DATA SEQUENCE PRKVLAIKNF KERFDLLPKL KGVIAEKQPD ILVVVGNILK NEALEKEYER DATA SEQUENCE AHLARREPNR KVIHENEHYI IETLDKFFRE IGELGVKTFV VPGKNDAPLK DATA SEQUENCE IFLRAAYEAE TAYPNIRVLH EGFAGWRGEF EVIGFGGLLT EHEFEEDFVL DATA SEQUENCE KYPRWYVEYI LKFVNELKPR RLVTIFYTPP IGEFVDRTPE DPKHHGSAVV DATA SEQUENCE NTIIKSLNPE VAIVGHVGKG HELVGNTIVV NPGEFEEGRY AFLDLTQHKI DATA SEQUENCE KLEQFS 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.343 177.300 0.072 0.000 1.155 5 P CA 0.000 63.143 63.100 0.072 0.000 0.800 5 P CB 0.000 31.755 31.700 0.091 0.000 0.726 6 R N 1.410 121.956 120.500 0.078 0.000 2.415 6 R HA 0.402 4.743 4.340 0.002 0.000 0.292 6 R C -0.431 175.937 176.300 0.112 0.000 1.295 6 R CA -0.430 55.733 56.100 0.105 0.000 1.137 6 R CB 1.747 32.063 30.300 0.026 0.000 1.135 6 R HN 0.422 nan 8.270 nan 0.000 0.560 7 K N 1.490 121.941 120.400 0.085 0.000 2.159 7 K HA 0.525 4.847 4.320 0.002 0.000 0.266 7 K C -0.326 176.109 176.600 -0.276 0.000 0.975 7 K CA -0.691 55.514 56.287 -0.137 0.000 0.865 7 K CB 2.299 34.766 32.500 -0.056 0.000 1.087 7 K HN 0.063 nan 8.250 nan 0.000 0.446 8 V N 4.445 124.050 119.914 -0.515 0.000 2.487 8 V HA 0.328 4.449 4.120 0.002 0.000 0.298 8 V C -0.623 175.134 176.094 -0.562 0.000 1.028 8 V CA -0.938 61.100 62.300 -0.437 0.000 0.860 8 V CB 1.638 33.275 31.823 -0.311 0.000 0.991 8 V HN 0.662 nan 8.190 nan 0.000 0.427 9 L N 4.732 125.760 121.223 -0.325 0.000 2.272 9 L HA 0.888 5.229 4.340 0.002 0.000 0.289 9 L C 0.089 176.951 176.870 -0.014 0.000 1.032 9 L CA -0.212 54.590 54.840 -0.064 0.000 0.810 9 L CB 1.189 43.309 42.059 0.102 0.000 1.205 9 L HN 0.803 nan 8.230 nan 0.000 0.422 10 A N 6.758 129.618 122.820 0.068 0.000 2.355 10 A HA 0.778 5.100 4.320 0.002 0.000 0.317 10 A C -0.775 176.884 177.584 0.125 0.000 1.094 10 A CA -0.655 51.414 52.037 0.054 0.000 0.764 10 A CB 1.313 20.326 19.000 0.021 0.000 1.230 10 A HN 0.784 nan 8.150 nan 0.000 0.448 11 I N -0.644 119.971 120.570 0.075 0.000 3.002 11 I HA 0.958 5.130 4.170 0.002 0.000 0.310 11 I C -0.796 175.361 176.117 0.067 0.000 1.087 11 I CA -1.262 60.095 61.300 0.094 0.000 1.017 11 I CB 2.572 40.559 38.000 -0.021 0.000 1.226 11 I HN 0.650 nan 8.210 nan 0.000 0.443 12 K N 1.012 121.479 120.400 0.112 0.000 2.512 12 K HA 0.522 4.844 4.320 0.002 0.000 0.263 12 K C -0.761 175.939 176.600 0.167 0.000 0.966 12 K CA -0.745 55.617 56.287 0.124 0.000 0.851 12 K CB 1.089 33.662 32.500 0.122 0.000 1.395 12 K HN 0.639 nan 8.250 nan 0.000 0.440 13 N N 0.946 119.751 118.700 0.176 0.000 2.696 13 N HA -0.203 4.538 4.740 0.002 0.000 0.256 13 N C -0.311 175.311 175.510 0.186 0.000 1.031 13 N CA 0.657 53.814 53.050 0.178 0.000 0.730 13 N CB -1.111 37.480 38.487 0.175 0.000 0.894 13 N HN 0.743 nan 8.380 nan 0.000 0.544 14 F N 1.481 121.409 119.950 -0.037 0.000 2.120 14 F HA -0.157 4.372 4.527 0.002 0.000 0.300 14 F C 1.278 177.091 175.800 0.021 0.000 1.095 14 F CA 2.157 60.106 58.000 -0.085 0.000 1.249 14 F CB -0.008 38.840 39.000 -0.254 0.000 0.995 14 F HN 0.276 nan 8.300 nan 0.000 0.480 15 K N 1.313 121.634 120.400 -0.132 0.000 3.156 15 K HA -0.305 4.017 4.320 0.002 0.000 0.266 15 K C 0.115 176.494 176.600 -0.368 0.000 0.966 15 K CA 0.874 57.062 56.287 -0.165 0.000 0.719 15 K CB -1.824 30.641 32.500 -0.058 0.000 1.333 15 K HN 0.691 nan 8.250 nan 0.000 0.468 16 E N -1.549 118.273 120.200 -0.630 0.000 2.791 16 E HA -0.258 4.093 4.350 0.002 0.000 0.271 16 E C -0.488 175.605 176.600 -0.845 0.000 1.044 16 E CA 0.505 56.520 56.400 -0.642 0.000 0.814 16 E CB -0.523 29.175 29.700 -0.003 0.000 1.400 16 E HN 0.305 nan 8.360 nan 0.000 0.423 17 R N 0.279 119.981 120.500 -1.329 0.000 4.496 17 R HA 0.118 4.459 4.340 0.002 0.000 0.211 17 R C 0.605 176.726 176.300 -0.299 0.000 1.738 17 R CA -0.042 55.709 56.100 -0.582 0.000 1.528 17 R CB -0.755 29.384 30.300 -0.269 0.000 1.414 17 R HN 0.201 nan 8.270 nan 0.000 0.812 18 F N 1.048 121.036 119.950 0.064 0.000 2.269 18 F HA -0.210 4.318 4.527 0.002 0.000 0.301 18 F C 2.136 178.043 175.800 0.178 0.000 1.082 18 F CA 1.383 59.552 58.000 0.282 0.000 1.360 18 F CB -0.137 39.002 39.000 0.231 0.000 1.041 18 F HN 0.304 nan 8.300 nan 0.000 0.512 19 D N 0.705 121.254 120.400 0.249 0.000 2.263 19 D HA -0.192 4.450 4.640 0.002 0.000 0.208 19 D C 1.700 178.054 176.300 0.090 0.000 0.971 19 D CA 1.169 55.252 54.000 0.138 0.000 0.867 19 D CB -0.669 40.178 40.800 0.079 0.000 0.929 19 D HN 0.349 nan 8.370 nan 0.000 0.492 20 L N -0.146 121.146 121.223 0.114 0.000 2.567 20 L HA 0.149 4.490 4.340 0.002 0.000 0.225 20 L C 2.477 179.455 176.870 0.180 0.000 1.119 20 L CA -0.134 54.741 54.840 0.058 0.000 0.871 20 L CB -0.062 41.912 42.059 -0.143 0.000 1.036 20 L HN -0.057 nan 8.230 nan 0.000 0.459 21 L N 0.387 121.783 121.223 0.290 0.000 2.083 21 L HA -0.122 4.219 4.340 0.002 0.000 0.209 21 L C -0.162 176.751 176.870 0.072 0.000 1.083 21 L CA 1.257 56.251 54.840 0.256 0.000 0.752 21 L CB -1.579 40.639 42.059 0.265 0.000 0.899 21 L HN 0.228 nan 8.230 nan 0.000 0.433 22 P HA -0.193 nan 4.420 nan 0.000 0.216 22 P C 1.341 178.544 177.300 -0.162 0.000 1.150 22 P CA 1.424 64.490 63.100 -0.055 0.000 0.843 22 P CB 0.041 31.713 31.700 -0.047 0.000 0.787 23 K N -1.160 119.050 120.400 -0.317 0.000 2.103 23 K HA -0.080 4.242 4.320 0.002 0.000 0.204 23 K C 1.949 178.175 176.600 -0.624 0.000 1.052 23 K CA 0.770 56.656 56.287 -0.668 0.000 0.945 23 K CB -0.754 30.969 32.500 -1.294 0.000 0.722 23 K HN 0.047 nan 8.250 nan 0.000 0.443 24 L N 2.079 123.125 121.223 -0.295 0.000 2.046 24 L HA -0.175 4.166 4.340 0.002 0.000 0.208 24 L C 2.198 179.053 176.870 -0.025 0.000 1.077 24 L CA 1.798 56.670 54.840 0.054 0.000 0.747 24 L CB -0.341 41.904 42.059 0.310 0.000 0.896 24 L HN 0.011 nan 8.230 nan 0.000 0.432 25 K N -0.910 119.463 120.400 -0.045 0.000 2.074 25 K HA -0.172 4.150 4.320 0.002 0.000 0.209 25 K C 1.980 178.545 176.600 -0.059 0.000 1.048 25 K CA 1.516 57.775 56.287 -0.046 0.000 0.926 25 K CB -0.636 31.840 32.500 -0.041 0.000 0.713 25 K HN 0.503 nan 8.250 nan 0.000 0.444 26 G N 0.310 109.054 108.800 -0.094 0.000 2.418 26 G HA2 -0.214 3.748 3.960 0.002 0.000 0.217 26 G HA3 -0.214 3.748 3.960 0.002 0.000 0.217 26 G C 1.471 176.333 174.900 -0.062 0.000 1.158 26 G CA 0.965 46.015 45.100 -0.083 0.000 0.771 26 G HN 0.215 nan 8.290 nan 0.000 0.545 27 V N 1.098 120.968 119.914 -0.073 0.000 2.343 27 V HA -0.141 3.980 4.120 0.002 0.000 0.247 27 V C 2.783 178.848 176.094 -0.049 0.000 1.051 27 V CA 1.482 63.738 62.300 -0.073 0.000 1.036 27 V CB -0.377 31.338 31.823 -0.180 0.000 0.654 27 V HN 0.391 nan 8.190 nan 0.000 0.451 28 I N 0.497 121.052 120.570 -0.026 0.000 2.208 28 I HA -0.266 3.906 4.170 0.002 0.000 0.245 28 I C 2.655 178.779 176.117 0.011 0.000 1.097 28 I CA 1.577 62.885 61.300 0.012 0.000 1.363 28 I CB -0.561 37.437 38.000 -0.002 0.000 1.051 28 I HN 0.293 nan 8.210 nan 0.000 0.413 29 A N 0.080 122.895 122.820 -0.009 0.000 1.902 29 A HA -0.265 4.057 4.320 0.002 0.000 0.217 29 A C 2.351 179.931 177.584 -0.007 0.000 1.181 29 A CA 1.955 53.987 52.037 -0.007 0.000 0.623 29 A CB -0.614 18.376 19.000 -0.016 0.000 0.818 29 A HN 0.512 nan 8.150 nan 0.000 0.443 30 E N -0.280 119.908 120.200 -0.020 0.000 2.072 30 E HA -0.150 4.201 4.350 0.002 0.000 0.190 30 E C 1.617 178.191 176.600 -0.042 0.000 0.982 30 E CA 1.268 57.650 56.400 -0.030 0.000 0.803 30 E CB -0.046 29.632 29.700 -0.037 0.000 0.755 30 E HN 0.597 nan 8.360 nan 0.000 0.453 31 K N -0.374 119.991 120.400 -0.058 0.000 2.354 31 K HA 0.076 4.398 4.320 0.002 0.000 0.194 31 K C -0.205 176.458 176.600 0.105 0.000 1.038 31 K CA -0.013 56.207 56.287 -0.112 0.000 1.052 31 K CB 0.743 32.954 32.500 -0.481 0.000 0.861 31 K HN 0.023 nan 8.250 nan 0.000 0.535 32 Q N 0.978 120.849 119.800 0.118 0.000 2.453 32 Q HA -0.125 4.217 4.340 0.002 0.000 0.330 32 Q C -2.428 173.701 176.000 0.215 0.000 1.417 32 Q CA 0.524 56.409 55.803 0.136 0.000 0.902 32 Q CB -1.808 26.988 28.738 0.098 0.000 1.154 32 Q HN 0.344 nan 8.270 nan 0.000 0.395 33 P HA 0.049 nan 4.420 nan 0.000 0.272 33 P C 0.446 177.789 177.300 0.070 0.000 1.223 33 P CA -0.096 63.096 63.100 0.155 0.000 0.784 33 P CB 0.729 32.478 31.700 0.081 0.000 0.923 34 D N 0.737 121.174 120.400 0.062 0.000 2.213 34 D HA 0.040 4.681 4.640 0.002 0.000 0.205 34 D C 0.990 177.292 176.300 0.003 0.000 0.961 34 D CA 1.237 55.312 54.000 0.125 0.000 0.853 34 D CB 0.360 41.351 40.800 0.320 0.000 0.967 34 D HN 0.478 nan 8.370 nan 0.000 0.496 35 I N -1.773 118.701 120.570 -0.160 0.000 2.769 35 I HA 0.460 4.631 4.170 0.002 0.000 0.298 35 I C -1.368 174.596 176.117 -0.255 0.000 1.128 35 I CA -1.338 59.759 61.300 -0.338 0.000 1.031 35 I CB 2.519 40.109 38.000 -0.682 0.000 1.235 35 I HN -0.323 nan 8.210 nan 0.000 0.423 36 L N 5.987 127.067 121.223 -0.238 0.000 2.296 36 L HA 0.691 5.033 4.340 0.002 0.000 0.286 36 L C -1.080 175.706 176.870 -0.140 0.000 1.023 36 L CA -0.362 54.379 54.840 -0.164 0.000 0.812 36 L CB 1.707 43.676 42.059 -0.149 0.000 1.223 36 L HN 0.546 nan 8.230 nan 0.000 0.421 37 V N 5.989 125.855 119.914 -0.081 0.000 2.384 37 V HA 0.484 4.606 4.120 0.002 0.000 0.287 37 V C -0.517 175.570 176.094 -0.010 0.000 1.020 37 V CA -0.620 61.670 62.300 -0.016 0.000 0.850 37 V CB 1.800 33.613 31.823 -0.018 0.000 0.987 37 V HN 0.533 nan 8.190 nan 0.000 0.436 38 V N 6.221 126.145 119.914 0.016 0.000 2.334 38 V HA 0.406 4.527 4.120 0.002 0.000 0.281 38 V C -0.034 176.093 176.094 0.055 0.000 1.016 38 V CA -0.565 61.743 62.300 0.013 0.000 0.832 38 V CB 1.637 33.478 31.823 0.030 0.000 0.999 38 V HN 0.604 nan 8.190 nan 0.000 0.439 39 V N 3.982 123.931 119.914 0.058 0.000 2.567 39 V HA 0.613 4.734 4.120 0.002 0.000 0.289 39 V C 1.200 177.354 176.094 0.099 0.000 1.049 39 V CA -0.128 62.233 62.300 0.102 0.000 0.969 39 V CB 1.516 33.420 31.823 0.135 0.000 0.995 39 V HN 0.905 nan 8.190 nan 0.000 0.471 40 G N 3.008 111.857 108.800 0.082 0.000 2.712 40 G HA2 0.074 4.036 3.960 0.002 0.000 0.258 40 G HA3 0.074 4.036 3.960 0.002 0.000 0.258 40 G C -0.071 174.963 174.900 0.223 0.000 1.241 40 G CA -0.539 44.561 45.100 -0.001 0.000 0.923 40 G HN 0.830 nan 8.290 nan 0.000 0.548 41 N N -0.848 117.941 118.700 0.148 0.000 2.497 41 N HA 0.171 4.912 4.740 0.002 0.000 0.268 41 N C 1.237 176.702 175.510 -0.074 0.000 1.171 41 N CA -0.369 52.633 53.050 -0.080 0.000 0.948 41 N CB 1.709 40.165 38.487 -0.051 0.000 1.069 41 N HN 0.402 nan 8.380 nan 0.000 0.460 42 I N 1.163 121.608 120.570 -0.208 0.000 2.277 42 I HA -0.068 4.104 4.170 0.002 0.000 0.243 42 I C 0.571 176.627 176.117 -0.102 0.000 1.094 42 I CA 0.775 61.916 61.300 -0.266 0.000 1.393 42 I CB 0.037 37.622 38.000 -0.693 0.000 1.078 42 I HN 0.319 nan 8.210 nan 0.000 0.417 43 L N 0.420 121.576 121.223 -0.112 0.000 2.399 43 L HA 0.241 4.582 4.340 0.002 0.000 0.265 43 L C 1.188 178.072 176.870 0.024 0.000 1.089 43 L CA -0.413 54.417 54.840 -0.017 0.000 0.802 43 L CB 1.121 43.161 42.059 -0.033 0.000 1.180 43 L HN -0.006 nan 8.230 nan 0.000 0.454 44 K N 0.337 120.804 120.400 0.111 0.000 1.995 44 K HA -0.022 4.300 4.320 0.002 0.000 0.207 44 K C 0.533 177.205 176.600 0.121 0.000 1.041 44 K CA 0.622 56.970 56.287 0.102 0.000 0.942 44 K CB -0.079 32.485 32.500 0.107 0.000 0.731 44 K HN 0.606 nan 8.250 nan 0.000 0.439 45 N N 1.414 120.257 118.700 0.238 0.000 2.740 45 N HA -0.175 4.567 4.740 0.002 0.000 0.248 45 N C 0.088 175.679 175.510 0.135 0.000 1.062 45 N CA 0.674 53.871 53.050 0.246 0.000 0.704 45 N CB -0.993 37.585 38.487 0.152 0.000 0.968 45 N HN 0.367 nan 8.380 nan 0.000 0.547 46 E N -0.516 119.739 120.200 0.091 0.000 2.106 46 E HA -0.095 4.256 4.350 0.002 0.000 0.192 46 E C 1.890 178.536 176.600 0.077 0.000 0.984 46 E CA 1.342 57.782 56.400 0.066 0.000 0.806 46 E CB -0.108 29.614 29.700 0.037 0.000 0.750 46 E HN 0.591 nan 8.360 nan 0.000 0.458 47 A N 1.021 123.885 122.820 0.072 0.000 1.902 47 A HA -0.174 4.148 4.320 0.002 0.000 0.217 47 A C 2.112 179.783 177.584 0.145 0.000 1.181 47 A CA 1.092 53.181 52.037 0.085 0.000 0.623 47 A CB -0.452 18.586 19.000 0.063 0.000 0.818 47 A HN 0.096 nan 8.150 nan 0.000 0.443 48 L N -0.342 120.987 121.223 0.176 0.000 2.046 48 L HA -0.156 4.185 4.340 0.002 0.000 0.208 48 L C 2.470 179.523 176.870 0.305 0.000 1.077 48 L CA 2.293 57.301 54.840 0.279 0.000 0.747 48 L CB -0.631 41.542 42.059 0.189 0.000 0.896 48 L HN 0.634 nan 8.230 nan 0.000 0.432 49 E N -0.356 119.955 120.200 0.185 0.000 2.077 49 E HA -0.241 4.110 4.350 0.002 0.000 0.193 49 E C 2.139 178.841 176.600 0.171 0.000 0.989 49 E CA 1.201 57.699 56.400 0.163 0.000 0.800 49 E CB 0.073 29.831 29.700 0.096 0.000 0.746 49 E HN 0.386 nan 8.360 nan 0.000 0.452 50 K N 0.199 120.674 120.400 0.124 0.000 2.057 50 K HA -0.206 4.115 4.320 0.002 0.000 0.207 50 K C 2.205 178.846 176.600 0.067 0.000 1.049 50 K CA 1.463 57.802 56.287 0.086 0.000 0.931 50 K CB -0.102 32.436 32.500 0.063 0.000 0.714 50 K HN 0.053 nan 8.250 nan 0.000 0.440 51 E N 0.716 120.969 120.200 0.088 0.000 2.077 51 E HA -0.231 4.120 4.350 0.002 0.000 0.193 51 E C 1.829 178.362 176.600 -0.111 0.000 0.989 51 E CA 1.348 57.758 56.400 0.017 0.000 0.800 51 E CB -0.420 29.337 29.700 0.096 0.000 0.746 51 E HN 0.342 nan 8.360 nan 0.000 0.452 52 Y N 1.274 121.421 120.300 -0.256 0.000 2.128 52 Y HA -0.201 4.351 4.550 0.003 0.000 0.284 52 Y C 1.980 177.843 175.900 -0.062 0.000 1.154 52 Y CA 2.344 60.255 58.100 -0.315 0.000 1.149 52 Y CB -0.104 38.234 38.460 -0.202 0.000 0.976 52 Y HN 0.056 nan 8.280 nan 0.000 0.505 53 E N 0.143 120.334 120.200 -0.015 0.000 2.072 53 E HA -0.160 4.191 4.350 0.002 0.000 0.191 53 E C 2.280 178.830 176.600 -0.084 0.000 0.985 53 E CA 0.931 57.290 56.400 -0.068 0.000 0.801 53 E CB -0.281 29.448 29.700 0.049 0.000 0.750 53 E HN 0.428 nan 8.360 nan 0.000 0.452 54 R N 0.668 121.132 120.500 -0.059 0.000 2.081 54 R HA -0.033 4.308 4.340 0.002 0.000 0.235 54 R C 2.232 178.470 176.300 -0.105 0.000 1.131 54 R CA 1.240 57.303 56.100 -0.061 0.000 0.960 54 R CB -0.915 29.360 30.300 -0.040 0.000 0.856 54 R HN 0.175 nan 8.270 nan 0.000 0.436 55 A N 0.894 123.617 122.820 -0.162 0.000 1.902 55 A HA -0.172 4.150 4.320 0.002 0.000 0.217 55 A C 2.011 179.418 177.584 -0.294 0.000 1.181 55 A CA 1.292 53.189 52.037 -0.233 0.000 0.623 55 A CB -0.698 18.114 19.000 -0.313 0.000 0.818 55 A HN 0.364 nan 8.150 nan 0.000 0.443 56 H N -0.498 118.370 119.070 -0.336 0.000 2.389 56 H HA 0.004 4.563 4.556 0.005 0.000 0.299 56 H C 2.076 177.298 175.328 -0.177 0.000 1.081 56 H CA 1.567 57.437 56.048 -0.296 0.000 1.345 56 H CB -0.133 29.362 29.762 -0.445 0.000 1.393 56 H HN 0.404 nan 8.280 nan 0.000 0.520 57 L N 0.210 121.404 121.223 -0.048 0.000 2.083 57 L HA -0.120 4.221 4.340 0.002 0.000 0.209 57 L C 2.603 179.442 176.870 -0.052 0.000 1.083 57 L CA 1.010 55.827 54.840 -0.038 0.000 0.752 57 L CB -0.278 41.764 42.059 -0.030 0.000 0.899 57 L HN 0.185 nan 8.230 nan 0.000 0.433 58 A N -0.766 122.008 122.820 -0.076 0.000 2.251 58 A HA 0.046 4.368 4.320 0.002 0.000 0.209 58 A C 0.980 178.510 177.584 -0.090 0.000 1.187 58 A CA -0.219 51.774 52.037 -0.074 0.000 0.823 58 A CB -0.218 18.739 19.000 -0.073 0.000 0.846 58 A HN 0.395 nan 8.150 nan 0.000 0.486 59 R N -0.776 119.652 120.500 -0.120 0.000 3.264 59 R HA -0.189 4.153 4.340 0.002 0.000 0.251 59 R C -0.248 175.964 176.300 -0.147 0.000 0.971 59 R CA 1.158 57.175 56.100 -0.138 0.000 0.658 59 R CB -1.774 28.476 30.300 -0.084 0.000 1.095 59 R HN 0.888 nan 8.270 nan 0.000 0.443 60 R N -1.127 119.257 120.500 -0.193 0.000 2.888 60 R HA 0.506 4.848 4.340 0.002 0.000 0.266 60 R C -0.684 175.486 176.300 -0.217 0.000 1.020 60 R CA -1.229 54.774 56.100 -0.162 0.000 0.963 60 R CB 1.050 31.280 30.300 -0.117 0.000 1.197 60 R HN -0.052 nan 8.270 nan 0.000 0.481 61 E N 2.143 122.254 120.200 -0.148 0.000 2.328 61 E HA 0.173 4.525 4.350 0.002 0.000 0.265 61 E C -2.072 174.449 176.600 -0.132 0.000 1.057 61 E CA -1.811 54.511 56.400 -0.131 0.000 0.916 61 E CB 0.584 30.250 29.700 -0.057 0.000 0.993 61 E HN 0.332 nan 8.360 nan 0.000 0.446 62 P HA -0.033 nan 4.420 nan 0.000 0.264 62 P C -0.839 176.463 177.300 0.004 0.000 1.183 62 P CA 0.065 63.020 63.100 -0.242 0.000 0.763 62 P CB 0.379 31.780 31.700 -0.499 0.000 0.807 63 N N 2.759 121.483 118.700 0.041 0.000 2.415 63 N HA 0.050 4.792 4.740 0.002 0.000 0.250 63 N C 0.837 176.514 175.510 0.278 0.000 1.127 63 N CA -0.000 53.131 53.050 0.134 0.000 0.945 63 N CB 0.071 38.603 38.487 0.076 0.000 1.196 63 N HN 0.172 nan 8.380 nan 0.000 0.499 64 R N 2.370 122.987 120.500 0.195 0.000 2.285 64 R HA -0.021 4.320 4.340 0.002 0.000 0.213 64 R C 1.181 177.262 176.300 -0.365 0.000 1.068 64 R CA 0.750 56.809 56.100 -0.068 0.000 1.004 64 R CB 0.236 30.461 30.300 -0.125 0.000 0.873 64 R HN 0.552 nan 8.270 nan 0.000 0.467 65 K N 0.312 120.667 120.400 -0.074 0.000 2.152 65 K HA -0.103 4.218 4.320 0.002 0.000 0.206 65 K C 1.928 178.528 176.600 0.001 0.000 1.048 65 K CA 1.174 57.466 56.287 0.008 0.000 0.933 65 K CB -0.041 32.509 32.500 0.084 0.000 0.721 65 K HN 0.022 nan 8.250 nan 0.000 0.447 66 V N 1.828 121.767 119.914 0.041 0.000 2.407 66 V HA -0.244 3.877 4.120 0.002 0.000 0.248 66 V C 2.156 178.258 176.094 0.013 0.000 1.055 66 V CA 1.574 63.926 62.300 0.086 0.000 1.049 66 V CB -0.416 31.529 31.823 0.204 0.000 0.662 66 V HN 0.265 nan 8.190 nan 0.000 0.455 67 I N -0.282 120.190 120.570 -0.163 0.000 2.142 67 I HA -0.278 3.893 4.170 0.002 0.000 0.240 67 I C 2.470 178.547 176.117 -0.066 0.000 1.078 67 I CA 2.042 63.194 61.300 -0.245 0.000 1.343 67 I CB -0.645 37.040 38.000 -0.525 0.000 1.046 67 I HN 0.397 nan 8.210 nan 0.000 0.405 68 H N 0.597 119.664 119.070 -0.004 0.000 2.352 68 H HA -0.188 4.368 4.556 0.001 0.000 0.299 68 H C 2.086 177.445 175.328 0.052 0.000 1.097 68 H CA 1.402 57.462 56.048 0.021 0.000 1.311 68 H CB -0.096 29.678 29.762 0.021 0.000 1.377 68 H HN 0.508 nan 8.280 nan 0.000 0.504 69 E N 1.023 121.319 120.200 0.161 0.000 2.418 69 E HA -0.109 4.242 4.350 0.002 0.000 0.197 69 E C 0.776 177.462 176.600 0.142 0.000 1.026 69 E CA 1.008 57.486 56.400 0.130 0.000 0.862 69 E CB -0.048 29.711 29.700 0.098 0.000 0.799 69 E HN 0.530 nan 8.360 nan 0.000 0.518 70 N N 0.380 119.173 118.700 0.155 0.000 2.205 70 N HA 0.040 4.782 4.740 0.002 0.000 0.201 70 N C 0.971 176.628 175.510 0.244 0.000 1.128 70 N CA -0.077 53.110 53.050 0.228 0.000 0.867 70 N CB 0.501 39.127 38.487 0.231 0.000 0.996 70 N HN 0.180 nan 8.380 nan 0.000 0.503 71 E N 0.197 120.501 120.200 0.174 0.000 2.085 71 E HA -0.257 4.095 4.350 0.002 0.000 0.194 71 E C 1.436 178.112 176.600 0.127 0.000 0.994 71 E CA 0.914 57.390 56.400 0.126 0.000 0.801 71 E CB -0.072 29.700 29.700 0.120 0.000 0.743 71 E HN 0.494 nan 8.360 nan 0.000 0.453 72 H N -0.011 119.120 119.070 0.102 0.000 2.319 72 H HA -0.205 4.352 4.556 0.002 0.000 0.299 72 H C 2.175 177.571 175.328 0.114 0.000 1.092 72 H CA 2.019 58.123 56.048 0.093 0.000 1.302 72 H CB -0.183 29.635 29.762 0.093 0.000 1.373 72 H HN 0.275 nan 8.280 nan 0.000 0.497 73 Y N 1.150 121.521 120.300 0.119 0.000 2.128 73 Y HA -0.184 4.367 4.550 0.002 0.000 0.284 73 Y C 2.532 178.455 175.900 0.038 0.000 1.154 73 Y CA 1.767 59.913 58.100 0.076 0.000 1.149 73 Y CB -0.848 37.677 38.460 0.107 0.000 0.976 73 Y HN 0.129 nan 8.280 nan 0.000 0.505 74 I N 0.151 120.452 120.570 -0.450 0.000 2.179 74 I HA -0.315 3.856 4.170 0.002 0.000 0.242 74 I C 2.417 178.380 176.117 -0.256 0.000 1.088 74 I CA 1.788 62.780 61.300 -0.515 0.000 1.357 74 I CB -0.415 37.465 38.000 -0.201 0.000 1.051 74 I HN 0.262 nan 8.210 nan 0.000 0.409 75 I N 0.429 120.909 120.570 -0.150 0.000 2.179 75 I HA -0.302 3.870 4.170 0.002 0.000 0.242 75 I C 2.633 178.689 176.117 -0.102 0.000 1.088 75 I CA 1.541 62.786 61.300 -0.092 0.000 1.357 75 I CB -0.391 37.561 38.000 -0.079 0.000 1.051 75 I HN 0.268 nan 8.210 nan 0.000 0.409 76 E N 0.471 120.558 120.200 -0.187 0.000 2.077 76 E HA -0.213 4.138 4.350 0.002 0.000 0.193 76 E C 2.040 178.611 176.600 -0.049 0.000 0.989 76 E CA 1.925 58.238 56.400 -0.145 0.000 0.800 76 E CB 0.089 29.665 29.700 -0.208 0.000 0.746 76 E HN 0.422 nan 8.360 nan 0.000 0.452 77 T N 1.088 115.605 114.554 -0.061 0.000 2.812 77 T HA -0.060 4.291 4.350 0.002 0.000 0.264 77 T C 1.886 176.685 174.700 0.165 0.000 1.042 77 T CA 0.793 62.931 62.100 0.065 0.000 1.140 77 T CB -0.113 68.744 68.868 -0.018 0.000 0.870 77 T HN 0.132 nan 8.240 nan 0.000 0.445 78 L N 0.954 122.223 121.223 0.077 0.000 2.046 78 L HA -0.114 4.228 4.340 0.002 0.000 0.208 78 L C 2.463 179.509 176.870 0.293 0.000 1.077 78 L CA 1.149 56.088 54.840 0.164 0.000 0.747 78 L CB -0.568 41.589 42.059 0.163 0.000 0.896 78 L HN 0.151 nan 8.230 nan 0.000 0.432 79 D N 0.048 120.570 120.400 0.203 0.000 2.117 79 D HA -0.213 4.428 4.640 0.002 0.000 0.197 79 D C 2.097 178.488 176.300 0.152 0.000 0.987 79 D CA 1.175 55.292 54.000 0.195 0.000 0.829 79 D CB -0.052 40.799 40.800 0.084 0.000 0.961 79 D HN 0.214 nan 8.370 nan 0.000 0.460 80 K N -0.348 120.112 120.400 0.099 0.000 2.097 80 K HA -0.148 4.173 4.320 0.002 0.000 0.206 80 K C 2.125 178.823 176.600 0.163 0.000 1.049 80 K CA 0.635 56.929 56.287 0.012 0.000 0.933 80 K CB -0.245 32.127 32.500 -0.213 0.000 0.717 80 K HN 0.069 nan 8.250 nan 0.000 0.442 81 F N 0.724 120.787 119.950 0.188 0.000 2.102 81 F HA -0.190 4.339 4.527 0.003 0.000 0.298 81 F C 1.538 177.168 175.800 -0.283 0.000 1.105 81 F CA 1.532 59.535 58.000 0.006 0.000 1.239 81 F CB -0.400 38.443 39.000 -0.262 0.000 0.991 81 F HN -0.047 nan 8.300 nan 0.000 0.474 82 F N 0.732 120.564 119.950 -0.198 0.000 2.171 82 F HA -0.091 4.437 4.527 0.002 0.000 0.300 82 F C 2.720 178.094 175.800 -0.709 0.000 1.090 82 F CA 1.771 59.502 58.000 -0.448 0.000 1.293 82 F CB -0.946 37.955 39.000 -0.166 0.000 1.013 82 F HN -0.072 nan 8.300 nan 0.000 0.486 83 R N 0.784 121.063 120.500 -0.368 0.000 2.070 83 R HA -0.162 4.179 4.340 0.002 0.000 0.233 83 R C 2.020 177.991 176.300 -0.547 0.000 1.137 83 R CA 2.009 57.743 56.100 -0.609 0.000 0.945 83 R CB -0.338 29.878 30.300 -0.140 0.000 0.845 83 R HN 0.295 nan 8.270 nan 0.000 0.430 84 E N 0.133 120.140 120.200 -0.320 0.000 2.107 84 E HA -0.131 4.220 4.350 0.002 0.000 0.191 84 E C 2.044 178.448 176.600 -0.327 0.000 0.982 84 E CA 0.725 57.001 56.400 -0.207 0.000 0.809 84 E CB 0.082 29.805 29.700 0.038 0.000 0.756 84 E HN 0.367 nan 8.360 nan 0.000 0.459 85 I N 0.947 121.169 120.570 -0.579 0.000 2.202 85 I HA -0.124 4.047 4.170 0.002 0.000 0.242 85 I C 2.551 178.391 176.117 -0.463 0.000 1.091 85 I CA 1.273 62.200 61.300 -0.622 0.000 1.368 85 I CB -1.550 35.824 38.000 -1.044 0.000 1.058 85 I HN 0.104 nan 8.210 nan 0.000 0.410 86 G N 0.664 109.120 108.800 -0.573 0.000 2.469 86 G HA2 -0.250 3.711 3.960 0.002 0.000 0.219 86 G HA3 -0.250 3.711 3.960 0.002 0.000 0.219 86 G C 1.497 176.266 174.900 -0.218 0.000 1.150 86 G CA 0.475 45.296 45.100 -0.465 0.000 0.763 86 G HN 0.456 nan 8.290 nan 0.000 0.561 87 E N 0.018 120.068 120.200 -0.251 0.000 2.401 87 E HA 0.016 4.367 4.350 0.002 0.000 0.199 87 E C 2.365 178.921 176.600 -0.073 0.000 1.023 87 E CA 0.005 56.358 56.400 -0.078 0.000 0.859 87 E CB -0.119 29.542 29.700 -0.065 0.000 0.780 87 E HN 0.443 nan 8.360 nan 0.000 0.523 88 L N -0.451 120.702 121.223 -0.117 0.000 2.275 88 L HA -0.036 4.306 4.340 0.002 0.000 0.215 88 L C 1.728 178.557 176.870 -0.068 0.000 1.119 88 L CA 0.759 55.545 54.840 -0.090 0.000 0.790 88 L CB -0.350 41.638 42.059 -0.117 0.000 0.919 88 L HN 0.313 nan 8.230 nan 0.000 0.443 89 G N -0.145 108.615 108.800 -0.067 0.000 2.159 89 G HA2 -0.248 3.714 3.960 0.002 0.000 0.256 89 G HA3 -0.248 3.714 3.960 0.002 0.000 0.256 89 G C 0.211 175.079 174.900 -0.054 0.000 0.977 89 G CA 0.183 45.258 45.100 -0.042 0.000 0.652 89 G HN 0.147 nan 8.290 nan 0.000 0.531 90 V N 0.152 120.015 119.914 -0.083 0.000 2.617 90 V HA 0.581 4.702 4.120 0.002 0.000 0.298 90 V C 0.906 176.909 176.094 -0.152 0.000 1.048 90 V CA -0.871 61.370 62.300 -0.097 0.000 0.964 90 V CB 1.712 33.474 31.823 -0.101 0.000 1.004 90 V HN 0.403 nan 8.190 nan 0.000 0.466 91 K N 2.602 122.899 120.400 -0.172 0.000 2.472 91 K HA 0.147 4.468 4.320 0.002 0.000 0.280 91 K C -0.267 176.068 176.600 -0.442 0.000 1.028 91 K CA 0.828 56.936 56.287 -0.298 0.000 1.045 91 K CB -0.138 32.189 32.500 -0.288 0.000 0.902 91 K HN 0.901 nan 8.250 nan 0.000 0.478 92 T N 5.078 119.321 114.554 -0.518 0.000 2.881 92 T HA 0.496 4.848 4.350 0.002 0.000 0.290 92 T C -1.187 173.179 174.700 -0.556 0.000 1.000 92 T CA -0.504 61.329 62.100 -0.446 0.000 0.978 92 T CB 0.309 69.023 68.868 -0.257 0.000 0.997 92 T HN 0.268 nan 8.240 nan 0.000 0.443 93 F N 1.733 121.608 119.950 -0.126 0.000 2.458 93 F HA 0.672 5.200 4.527 0.002 0.000 0.336 93 F C -0.058 175.739 175.800 -0.006 0.000 1.114 93 F CA -1.060 56.898 58.000 -0.070 0.000 0.987 93 F CB 1.583 40.511 39.000 -0.120 0.000 1.130 93 F HN 0.179 nan 8.300 nan 0.000 0.458 94 V N 4.013 124.092 119.914 0.275 0.000 2.540 94 V HA 0.628 4.750 4.120 0.002 0.000 0.302 94 V C -0.771 175.482 176.094 0.264 0.000 1.035 94 V CA -0.830 61.628 62.300 0.263 0.000 0.873 94 V CB 2.055 34.104 31.823 0.376 0.000 0.992 94 V HN 0.492 nan 8.190 nan 0.000 0.428 95 V N 6.832 126.854 119.914 0.179 0.000 2.483 95 V HA 0.459 4.581 4.120 0.002 0.000 0.297 95 V C -2.304 173.790 176.094 0.001 0.000 1.027 95 V CA -1.746 60.636 62.300 0.137 0.000 0.855 95 V CB 2.365 34.271 31.823 0.138 0.000 0.995 95 V HN 0.734 nan 8.190 nan 0.000 0.424 96 P HA 0.272 nan 4.420 nan 0.000 0.274 96 P C 0.109 177.144 177.300 -0.442 0.000 1.231 96 P CA 0.234 62.986 63.100 -0.581 0.000 0.790 96 P CB 1.389 32.382 31.700 -1.179 0.000 0.951 97 G N 1.148 109.604 108.800 -0.573 0.000 2.557 97 G HA2 0.174 4.135 3.960 0.002 0.000 0.302 97 G HA3 0.174 4.135 3.960 0.002 0.000 0.302 97 G C 0.837 175.203 174.900 -0.890 0.000 1.311 97 G CA -0.578 43.923 45.100 -0.999 0.000 1.030 97 G HN 0.525 nan 8.290 nan 0.000 0.509 98 K N -0.705 119.007 120.400 -1.146 0.000 2.160 98 K HA -0.126 4.196 4.320 0.002 0.000 0.206 98 K C 1.517 177.898 176.600 -0.365 0.000 1.047 98 K CA 1.827 57.783 56.287 -0.551 0.000 0.930 98 K CB -0.170 32.103 32.500 -0.379 0.000 0.720 98 K HN 0.495 nan 8.250 nan 0.000 0.450 99 N N 0.542 119.037 118.700 -0.342 0.000 2.270 99 N HA 0.003 4.745 4.740 0.002 0.000 0.198 99 N C -0.916 174.471 175.510 -0.206 0.000 1.117 99 N CA -0.017 52.915 53.050 -0.197 0.000 0.845 99 N CB 0.651 39.075 38.487 -0.105 0.000 0.980 99 N HN 0.095 nan 8.380 nan 0.000 0.486 100 D N 1.320 121.523 120.400 -0.328 0.000 2.767 100 D HA 0.302 4.943 4.640 0.002 0.000 0.241 100 D C -0.478 175.643 176.300 -0.298 0.000 1.187 100 D CA 0.152 53.934 54.000 -0.364 0.000 0.999 100 D CB 0.328 40.725 40.800 -0.672 0.000 1.042 100 D HN 0.199 nan 8.370 nan 0.000 0.510 101 A N 1.405 124.132 122.820 -0.154 0.000 2.556 101 A HA 0.705 5.027 4.320 0.002 0.000 0.294 101 A C -2.794 174.752 177.584 -0.064 0.000 1.091 101 A CA -1.650 50.322 52.037 -0.109 0.000 0.704 101 A CB 1.581 20.496 19.000 -0.142 0.000 1.300 101 A HN -0.047 nan 8.150 nan 0.000 0.406 102 P HA 0.146 nan 4.420 nan 0.000 0.268 102 P C 0.980 178.290 177.300 0.017 0.000 1.205 102 P CA -0.330 62.736 63.100 -0.057 0.000 0.771 102 P CB 0.556 32.216 31.700 -0.065 0.000 0.858 103 L N 4.506 125.740 121.223 0.018 0.000 2.043 103 L HA -0.225 4.116 4.340 0.002 0.000 0.212 103 L C 1.859 178.819 176.870 0.149 0.000 1.075 103 L CA 2.044 56.941 54.840 0.095 0.000 0.752 103 L CB -0.848 41.283 42.059 0.120 0.000 0.891 103 L HN 0.283 nan 8.230 nan 0.000 0.432 104 K N -0.654 119.799 120.400 0.088 0.000 2.103 104 K HA -0.148 4.173 4.320 0.002 0.000 0.207 104 K C 2.077 178.716 176.600 0.065 0.000 1.048 104 K CA 1.800 58.128 56.287 0.068 0.000 0.930 104 K CB -0.271 32.250 32.500 0.035 0.000 0.716 104 K HN 0.409 nan 8.250 nan 0.000 0.444 105 I N -0.017 120.596 120.570 0.071 0.000 2.286 105 I HA -0.221 3.951 4.170 0.002 0.000 0.245 105 I C 2.195 178.375 176.117 0.104 0.000 1.104 105 I CA 0.781 62.120 61.300 0.065 0.000 1.397 105 I CB -0.188 37.840 38.000 0.047 0.000 1.072 105 I HN 0.041 nan 8.210 nan 0.000 0.417 106 F N 1.826 121.786 119.950 0.017 0.000 2.095 106 F HA -0.217 4.312 4.527 0.002 0.000 0.298 106 F C 2.184 178.036 175.800 0.087 0.000 1.104 106 F CA 1.742 59.778 58.000 0.059 0.000 1.232 106 F CB -0.210 38.797 39.000 0.011 0.000 0.987 106 F HN -0.115 nan 8.300 nan 0.000 0.475 107 L N -0.292 120.992 121.223 0.101 0.000 2.156 107 L HA -0.140 4.201 4.340 0.002 0.000 0.208 107 L C 2.519 179.353 176.870 -0.060 0.000 1.095 107 L CA 1.082 55.924 54.840 0.002 0.000 0.770 107 L CB -0.614 41.509 42.059 0.106 0.000 0.914 107 L HN 0.082 nan 8.230 nan 0.000 0.439 108 R N 1.050 121.531 120.500 -0.032 0.000 2.081 108 R HA -0.125 4.216 4.340 0.002 0.000 0.235 108 R C 2.228 178.502 176.300 -0.044 0.000 1.131 108 R CA 1.726 57.814 56.100 -0.020 0.000 0.960 108 R CB -0.600 29.692 30.300 -0.013 0.000 0.856 108 R HN 0.277 nan 8.270 nan 0.000 0.436 109 A N 0.314 123.066 122.820 -0.113 0.000 1.902 109 A HA -0.041 4.280 4.320 0.002 0.000 0.217 109 A C 2.399 179.641 177.584 -0.570 0.000 1.181 109 A CA 1.808 53.738 52.037 -0.178 0.000 0.623 109 A CB -1.114 17.896 19.000 0.017 0.000 0.818 109 A HN 0.503 nan 8.150 nan 0.000 0.443 110 A N -1.296 121.091 122.820 -0.722 0.000 1.883 110 A HA -0.148 4.173 4.320 0.002 0.000 0.217 110 A C 2.155 179.452 177.584 -0.478 0.000 1.186 110 A CA 1.759 53.253 52.037 -0.905 0.000 0.624 110 A CB -0.931 17.755 19.000 -0.522 0.000 0.822 110 A HN 0.783 nan 8.150 nan 0.000 0.444 111 Y N 0.904 120.999 120.300 -0.342 0.000 2.128 111 Y HA -0.232 4.319 4.550 0.003 0.000 0.284 111 Y C 2.215 177.987 175.900 -0.214 0.000 1.154 111 Y CA 2.355 60.322 58.100 -0.222 0.000 1.149 111 Y CB -0.342 38.029 38.460 -0.149 0.000 0.976 111 Y HN 0.476 nan 8.280 nan 0.000 0.505 112 E N -0.238 119.840 120.200 -0.203 0.000 2.204 112 E HA -0.159 4.193 4.350 0.002 0.000 0.195 112 E C 2.088 178.527 176.600 -0.269 0.000 0.990 112 E CA 0.716 56.978 56.400 -0.230 0.000 0.821 112 E CB -0.244 29.410 29.700 -0.078 0.000 0.750 112 E HN 0.584 nan 8.360 nan 0.000 0.477 113 A N 0.957 123.584 122.820 -0.321 0.000 2.206 113 A HA -0.107 4.215 4.320 0.002 0.000 0.211 113 A C 1.690 179.163 177.584 -0.186 0.000 1.158 113 A CA 0.458 52.383 52.037 -0.187 0.000 0.761 113 A CB -0.111 18.672 19.000 -0.361 0.000 0.801 113 A HN 0.137 nan 8.150 nan 0.000 0.473 114 E N -0.546 119.471 120.200 -0.305 0.000 2.110 114 E HA -0.125 4.226 4.350 0.002 0.000 0.193 114 E C 1.761 178.211 176.600 -0.249 0.000 0.988 114 E CA 1.644 57.882 56.400 -0.270 0.000 0.804 114 E CB -0.163 29.340 29.700 -0.329 0.000 0.745 114 E HN 0.576 nan 8.360 nan 0.000 0.458 115 T N 0.538 114.919 114.554 -0.288 0.000 2.851 115 T HA -0.038 4.314 4.350 0.002 0.000 0.262 115 T C 1.952 176.465 174.700 -0.313 0.000 1.043 115 T CA 1.094 63.038 62.100 -0.259 0.000 1.140 115 T CB -0.060 68.667 68.868 -0.235 0.000 0.872 115 T HN 0.200 nan 8.240 nan 0.000 0.446 116 A N 0.447 122.987 122.820 -0.466 0.000 1.970 116 A HA 0.109 4.431 4.320 0.002 0.000 0.216 116 A C 0.392 177.399 177.584 -0.961 0.000 1.170 116 A CA 0.727 52.285 52.037 -0.798 0.000 0.645 116 A CB -0.310 18.005 19.000 -1.141 0.000 0.816 116 A HN 0.588 nan 8.150 nan 0.000 0.447 117 Y N -0.671 119.556 120.300 -0.121 0.000 2.562 117 Y HA 0.309 4.861 4.550 0.002 0.000 0.363 117 Y C -1.965 173.858 175.900 -0.127 0.000 0.991 117 Y CA -2.735 55.297 58.100 -0.114 0.000 1.121 117 Y CB 0.492 38.892 38.460 -0.101 0.000 1.159 117 Y HN 0.209 nan 8.280 nan 0.000 0.651 118 P HA -0.118 nan 4.420 nan 0.000 0.234 118 P C 0.633 177.894 177.300 -0.065 0.000 1.167 118 P CA 1.077 64.132 63.100 -0.074 0.000 0.763 118 P CB 0.353 32.002 31.700 -0.085 0.000 0.835 119 N N 0.349 119.020 118.700 -0.048 0.000 2.459 119 N HA -0.062 4.679 4.740 0.002 0.000 0.181 119 N C 0.667 176.088 175.510 -0.148 0.000 1.046 119 N CA 0.394 53.388 53.050 -0.094 0.000 0.904 119 N CB -0.685 37.755 38.487 -0.078 0.000 0.964 119 N HN 0.242 nan 8.380 nan 0.000 0.444 120 I N 0.791 121.308 120.570 -0.088 0.000 2.353 120 I HA 0.252 4.423 4.170 0.002 0.000 0.293 120 I C 0.316 176.392 176.117 -0.068 0.000 0.992 120 I CA -0.716 60.535 61.300 -0.081 0.000 1.268 120 I CB 1.222 39.237 38.000 0.024 0.000 1.387 120 I HN -0.047 nan 8.210 nan 0.000 0.478 121 R N 5.641 126.109 120.500 -0.053 0.000 2.502 121 R HA 0.543 4.884 4.340 0.002 0.000 0.300 121 R C -1.671 174.748 176.300 0.198 0.000 0.984 121 R CA -0.572 55.567 56.100 0.066 0.000 0.882 121 R CB 1.785 32.164 30.300 0.131 0.000 1.180 121 R HN 0.439 nan 8.270 nan 0.000 0.444 122 V N 6.511 126.530 119.914 0.176 0.000 2.488 122 V HA 0.255 4.376 4.120 0.002 0.000 0.277 122 V C 0.067 176.289 176.094 0.214 0.000 1.046 122 V CA -0.258 62.196 62.300 0.256 0.000 0.986 122 V CB 1.241 33.225 31.823 0.268 0.000 0.989 122 V HN 0.636 nan 8.190 nan 0.000 0.475 123 L N 5.830 127.187 121.223 0.224 0.000 2.316 123 L HA 0.553 4.894 4.340 0.002 0.000 0.280 123 L C -0.754 176.231 176.870 0.191 0.000 1.006 123 L CA -0.418 54.505 54.840 0.138 0.000 0.836 123 L CB 0.957 43.044 42.059 0.047 0.000 1.221 123 L HN 0.726 nan 8.230 nan 0.000 0.418 124 H N 3.252 122.329 119.070 0.012 0.000 3.181 124 H HA 0.199 4.756 4.556 0.002 0.000 0.331 124 H C -0.539 174.656 175.328 -0.222 0.000 0.988 124 H CA -0.746 55.253 56.048 -0.082 0.000 1.449 124 H CB 0.932 30.684 29.762 -0.016 0.000 1.749 124 H HN 0.646 nan 8.280 nan 0.000 0.501 125 E N 2.270 121.976 120.200 -0.823 0.000 2.476 125 E HA -0.183 4.169 4.350 0.002 0.000 0.251 125 E C 0.119 176.616 176.600 -0.172 0.000 1.130 125 E CA 0.926 56.922 56.400 -0.674 0.000 0.736 125 E CB -1.305 27.871 29.700 -0.874 0.000 1.298 125 E HN 0.851 nan 8.360 nan 0.000 0.400 126 G N 0.022 108.814 108.800 -0.013 0.000 2.619 126 G HA2 0.691 4.652 3.960 0.002 0.000 0.305 126 G HA3 0.691 4.652 3.960 0.002 0.000 0.305 126 G C -1.292 173.706 174.900 0.164 0.000 1.330 126 G CA -0.445 44.605 45.100 -0.082 0.000 0.789 126 G HN 0.319 nan 8.290 nan 0.000 0.487 127 F N -2.132 117.750 119.950 -0.113 0.000 2.686 127 F HA 0.922 5.451 4.527 0.002 0.000 0.311 127 F C -0.464 175.320 175.800 -0.028 0.000 1.128 127 F CA -1.181 56.807 58.000 -0.020 0.000 0.946 127 F CB 1.689 40.742 39.000 0.087 0.000 1.336 127 F HN 1.177 nan 8.300 nan 0.000 0.457 128 A N 0.865 123.724 122.820 0.065 0.000 2.520 128 A HA 0.762 5.084 4.320 0.002 0.000 0.298 128 A C -0.525 177.196 177.584 0.228 0.000 1.051 128 A CA -0.446 51.626 52.037 0.057 0.000 0.690 128 A CB 1.095 20.155 19.000 0.102 0.000 1.281 128 A HN 1.655 nan 8.150 nan 0.000 0.402 129 G N -0.319 108.643 108.800 0.270 0.000 2.467 129 G HA2 0.456 4.417 3.960 0.002 0.000 0.257 129 G HA3 0.456 4.417 3.960 0.002 0.000 0.257 129 G C -0.875 174.276 174.900 0.417 0.000 1.227 129 G CA -0.145 45.139 45.100 0.307 0.000 0.835 129 G HN 1.164 nan 8.290 nan 0.000 0.556 130 W N 2.794 124.233 121.300 0.232 0.000 2.830 130 W HA 0.519 5.181 4.660 0.003 0.000 0.335 130 W C 0.630 177.307 176.519 0.263 0.000 1.043 130 W CA -1.552 55.948 57.345 0.259 0.000 1.239 130 W CB 0.713 30.345 29.460 0.287 0.000 1.378 130 W HN 0.625 nan 8.180 nan 0.000 0.456 131 R N 3.869 124.359 120.500 -0.016 0.000 3.722 131 R HA -0.217 4.125 4.340 0.002 0.000 0.284 131 R C 1.164 177.411 176.300 -0.088 0.000 1.165 131 R CA 1.675 57.670 56.100 -0.175 0.000 0.779 131 R CB -2.028 27.968 30.300 -0.507 0.000 1.179 131 R HN 1.669 nan 8.270 nan 0.000 0.491 132 G N -0.267 108.538 108.800 0.008 0.000 2.196 132 G HA2 -0.399 3.563 3.960 0.002 0.000 0.268 132 G HA3 -0.399 3.563 3.960 0.002 0.000 0.268 132 G C 0.608 175.471 174.900 -0.062 0.000 0.975 132 G CA 1.105 46.202 45.100 -0.005 0.000 0.648 132 G HN 0.573 nan 8.290 nan 0.000 0.538 133 E N -1.561 118.569 120.200 -0.117 0.000 2.453 133 E HA 0.431 4.783 4.350 0.002 0.000 0.211 133 E C 0.098 176.420 176.600 -0.464 0.000 0.897 133 E CA -0.372 55.827 56.400 -0.334 0.000 1.063 133 E CB 0.414 29.802 29.700 -0.521 0.000 1.080 133 E HN 0.377 nan 8.360 nan 0.000 0.512 134 F N 1.153 121.112 119.950 0.015 0.000 2.561 134 F HA 0.442 4.971 4.527 0.003 0.000 0.321 134 F C 0.068 175.957 175.800 0.147 0.000 1.065 134 F CA -1.048 57.018 58.000 0.110 0.000 0.934 134 F CB 1.605 40.756 39.000 0.253 0.000 1.215 134 F HN -0.258 nan 8.300 nan 0.000 0.471 135 E N 1.883 122.266 120.200 0.305 0.000 2.158 135 E HA 0.444 4.796 4.350 0.002 0.000 0.271 135 E C -1.147 175.566 176.600 0.187 0.000 0.911 135 E CA -0.536 56.008 56.400 0.240 0.000 0.767 135 E CB 2.407 32.202 29.700 0.159 0.000 1.120 135 E HN 0.255 nan 8.360 nan 0.000 0.405 136 V N 5.024 124.993 119.914 0.091 0.000 2.370 136 V HA 0.432 4.554 4.120 0.002 0.000 0.283 136 V C 0.293 176.339 176.094 -0.079 0.000 1.023 136 V CA -0.581 61.638 62.300 -0.135 0.000 0.857 136 V CB 0.943 32.415 31.823 -0.584 0.000 0.985 136 V HN 0.518 nan 8.190 nan 0.000 0.443 137 I N 3.733 124.269 120.570 -0.057 0.000 2.404 137 I HA 0.734 4.906 4.170 0.002 0.000 0.293 137 I C 0.643 176.718 176.117 -0.070 0.000 0.992 137 I CA -0.275 61.057 61.300 0.054 0.000 1.149 137 I CB 2.038 40.094 38.000 0.094 0.000 1.315 137 I HN 0.719 nan 8.210 nan 0.000 0.446 138 G N 5.209 114.029 108.800 0.032 0.000 2.513 138 G HA2 0.692 4.654 3.960 0.002 0.000 0.317 138 G HA3 0.692 4.654 3.960 0.002 0.000 0.317 138 G C -1.658 173.364 174.900 0.203 0.000 1.277 138 G CA -0.375 44.748 45.100 0.038 0.000 0.955 138 G HN 0.478 nan 8.290 nan 0.000 0.484 139 F N 2.311 122.369 119.950 0.180 0.000 2.941 139 F HA 0.515 5.043 4.527 0.002 0.000 0.359 139 F C 0.632 176.678 175.800 0.410 0.000 1.231 139 F CA -0.747 57.414 58.000 0.268 0.000 1.089 139 F CB 1.434 40.593 39.000 0.265 0.000 1.407 139 F HN 0.783 nan 8.300 nan 0.000 0.538 140 G N 2.304 111.582 108.800 0.797 0.000 2.525 140 G HA2 0.574 4.536 3.960 0.002 0.000 0.287 140 G HA3 0.574 4.536 3.960 0.002 0.000 0.287 140 G C 0.178 175.395 174.900 0.528 0.000 1.350 140 G CA -0.046 45.339 45.100 0.474 0.000 1.039 140 G HN 1.366 nan 8.290 nan 0.000 0.513 141 G N -2.151 106.775 108.800 0.209 0.000 2.814 141 G HA2 0.177 4.139 3.960 0.002 0.000 0.677 141 G HA3 0.177 4.139 3.960 0.002 0.000 0.677 141 G C -0.518 174.574 174.900 0.319 0.000 1.429 141 G CA -0.126 45.080 45.100 0.177 0.000 0.868 141 G HN 1.407 nan 8.290 nan 0.000 0.553 142 L N 0.512 121.836 121.223 0.169 0.000 2.315 142 L HA 0.612 4.953 4.340 0.002 0.000 0.283 142 L C 0.624 177.572 176.870 0.131 0.000 1.089 142 L CA -0.306 54.635 54.840 0.169 0.000 0.833 142 L CB 0.419 42.501 42.059 0.037 0.000 1.170 142 L HN 0.482 nan 8.230 nan 0.000 0.442 143 L N 5.467 126.743 121.223 0.088 0.000 2.292 143 L HA 0.569 4.911 4.340 0.002 0.000 0.284 143 L C 0.457 177.299 176.870 -0.046 0.000 1.065 143 L CA -0.408 54.423 54.840 -0.015 0.000 0.806 143 L CB 1.079 43.047 42.059 -0.152 0.000 1.175 143 L HN 0.743 nan 8.230 nan 0.000 0.431 144 T N -2.291 112.221 114.554 -0.069 0.000 2.838 144 T HA 0.333 4.684 4.350 0.002 0.000 0.292 144 T C 0.531 175.149 174.700 -0.137 0.000 1.113 144 T CA -0.802 61.257 62.100 -0.068 0.000 1.008 144 T CB 2.179 71.034 68.868 -0.021 0.000 1.259 144 T HN 0.417 nan 8.240 nan 0.000 0.520 145 E N 0.359 120.448 120.200 -0.185 0.000 2.072 145 E HA -0.015 4.336 4.350 0.002 0.000 0.190 145 E C 0.939 177.216 176.600 -0.540 0.000 0.982 145 E CA 1.610 57.748 56.400 -0.436 0.000 0.803 145 E CB -0.126 29.230 29.700 -0.573 0.000 0.755 145 E HN 0.870 nan 8.360 nan 0.000 0.453 146 H N -1.279 117.839 119.070 0.079 0.000 3.540 146 H HA 0.285 4.842 4.556 0.002 0.000 0.259 146 H C -0.254 175.161 175.328 0.145 0.000 1.197 146 H CA -0.292 55.838 56.048 0.137 0.000 1.136 146 H CB 1.107 30.943 29.762 0.123 0.000 1.605 146 H HN -0.090 nan 8.280 nan 0.000 0.657 147 E N 1.364 121.662 120.200 0.163 0.000 2.231 147 E HA 0.326 4.677 4.350 0.002 0.000 0.277 147 E C -1.262 175.422 176.600 0.139 0.000 0.999 147 E CA -0.560 55.930 56.400 0.150 0.000 0.827 147 E CB 2.046 31.802 29.700 0.092 0.000 1.101 147 E HN 0.190 nan 8.360 nan 0.000 0.393 148 F N 2.702 122.649 119.950 -0.005 0.000 2.745 148 F HA 0.238 4.767 4.527 0.003 0.000 0.343 148 F C -0.831 174.891 175.800 -0.130 0.000 1.196 148 F CA -0.701 57.233 58.000 -0.110 0.000 1.021 148 F CB 1.416 40.403 39.000 -0.022 0.000 1.297 148 F HN 0.431 nan 8.300 nan 0.000 0.486 149 E N 3.832 124.070 120.200 0.062 0.000 2.352 149 E HA 0.304 4.655 4.350 0.002 0.000 0.280 149 E C -1.171 175.298 176.600 -0.218 0.000 0.930 149 E CA -0.259 56.073 56.400 -0.113 0.000 0.765 149 E CB 1.997 31.526 29.700 -0.285 0.000 1.219 149 E HN 0.675 nan 8.360 nan 0.000 0.434 150 E N 2.073 122.185 120.200 -0.146 0.000 2.676 150 E HA 0.132 4.484 4.350 0.002 0.000 0.225 150 E C -0.282 176.261 176.600 -0.094 0.000 0.944 150 E CA 0.054 56.383 56.400 -0.118 0.000 1.156 150 E CB 0.711 30.400 29.700 -0.017 0.000 1.117 150 E HN 0.422 nan 8.360 nan 0.000 0.523 151 D N 0.008 120.358 120.400 -0.084 0.000 2.414 151 D HA 0.048 4.690 4.640 0.002 0.000 0.237 151 D C 1.320 177.477 176.300 -0.238 0.000 0.975 151 D CA 0.726 54.636 54.000 -0.150 0.000 0.917 151 D CB -0.058 40.642 40.800 -0.166 0.000 1.061 151 D HN 0.039 nan 8.370 nan 0.000 0.480 152 F N 0.675 120.544 119.950 -0.136 0.000 2.335 152 F HA 0.069 4.596 4.527 0.001 0.000 0.296 152 F C 1.132 176.808 175.800 -0.206 0.000 1.091 152 F CA 0.170 58.098 58.000 -0.121 0.000 1.399 152 F CB 0.448 39.427 39.000 -0.035 0.000 1.067 152 F HN -0.182 nan 8.300 nan 0.000 0.520 153 V N -2.671 117.140 119.914 -0.171 0.000 3.232 153 V HA 0.458 4.580 4.120 0.002 0.000 0.303 153 V C -1.052 174.869 176.094 -0.289 0.000 1.311 153 V CA -1.598 60.550 62.300 -0.253 0.000 1.061 153 V CB 2.292 33.911 31.823 -0.340 0.000 1.085 153 V HN -0.152 nan 8.190 nan 0.000 0.447 154 L N 1.726 122.779 121.223 -0.283 0.000 2.277 154 L HA 0.655 4.996 4.340 0.002 0.000 0.284 154 L C -0.249 176.439 176.870 -0.303 0.000 1.028 154 L CA -0.321 54.342 54.840 -0.295 0.000 0.835 154 L CB 1.092 43.032 42.059 -0.198 0.000 1.215 154 L HN 0.707 nan 8.230 nan 0.000 0.425 155 K N 3.602 123.735 120.400 -0.444 0.000 2.427 155 K HA 0.617 4.939 4.320 0.002 0.000 0.252 155 K C -1.700 174.587 176.600 -0.521 0.000 0.931 155 K CA -0.824 55.280 56.287 -0.306 0.000 0.793 155 K CB 2.793 35.187 32.500 -0.178 0.000 1.211 155 K HN 0.192 nan 8.250 nan 0.000 0.426 156 Y N 1.549 121.813 120.300 -0.059 0.000 2.477 156 Y HA 0.373 4.926 4.550 0.004 0.000 0.347 156 Y C -2.365 173.337 175.900 -0.331 0.000 0.981 156 Y CA -2.263 55.669 58.100 -0.280 0.000 1.033 156 Y CB 1.967 40.366 38.460 -0.101 0.000 1.245 156 Y HN 0.426 nan 8.280 nan 0.000 0.455 157 P HA 0.268 nan 4.420 nan 0.000 0.287 157 P C 0.288 177.386 177.300 -0.336 0.000 1.270 157 P CA -0.640 62.292 63.100 -0.279 0.000 0.844 157 P CB 1.911 33.487 31.700 -0.206 0.000 1.068 158 R N 2.566 122.947 120.500 -0.198 0.000 2.113 158 R HA -0.152 4.189 4.340 0.002 0.000 0.244 158 R C 2.067 178.310 176.300 -0.095 0.000 1.142 158 R CA 2.434 58.438 56.100 -0.161 0.000 0.953 158 R CB -0.721 29.518 30.300 -0.103 0.000 0.860 158 R HN 0.678 nan 8.270 nan 0.000 0.438 159 W N -0.076 121.224 121.300 -0.001 0.000 2.338 159 W HA -0.267 4.394 4.660 0.001 0.000 0.304 159 W C 1.593 178.176 176.519 0.106 0.000 1.212 159 W CA 0.817 58.194 57.345 0.054 0.000 1.264 159 W CB -1.286 28.224 29.460 0.084 0.000 1.142 159 W HN 0.175 nan 8.180 nan 0.000 0.512 160 Y N 2.245 121.901 120.300 -1.073 0.000 2.220 160 Y HA -0.142 4.410 4.550 0.004 0.000 0.291 160 Y C 2.691 178.382 175.900 -0.347 0.000 1.129 160 Y CA 2.493 59.983 58.100 -1.018 0.000 1.161 160 Y CB -0.777 36.721 38.460 -1.604 0.000 0.997 160 Y HN -0.198 nan 8.280 nan 0.000 0.522 161 V N 0.802 120.472 119.914 -0.406 0.000 2.287 161 V HA -0.328 3.794 4.120 0.002 0.000 0.248 161 V C 2.128 178.018 176.094 -0.340 0.000 1.053 161 V CA 2.429 64.401 62.300 -0.547 0.000 1.027 161 V CB -0.670 30.726 31.823 -0.711 0.000 0.646 161 V HN 0.431 nan 8.190 nan 0.000 0.447 162 E N -1.029 119.049 120.200 -0.204 0.000 2.077 162 E HA -0.251 4.101 4.350 0.002 0.000 0.193 162 E C 2.135 178.715 176.600 -0.032 0.000 0.989 162 E CA 1.638 57.977 56.400 -0.101 0.000 0.800 162 E CB -0.273 29.414 29.700 -0.020 0.000 0.746 162 E HN 0.730 nan 8.360 nan 0.000 0.452 163 Y N 1.448 121.693 120.300 -0.092 0.000 2.145 163 Y HA -0.227 4.325 4.550 0.003 0.000 0.286 163 Y C 2.048 177.890 175.900 -0.097 0.000 1.145 163 Y CA 1.278 59.361 58.100 -0.030 0.000 1.148 163 Y CB -0.028 38.489 38.460 0.095 0.000 0.981 163 Y HN -0.027 nan 8.280 nan 0.000 0.507 164 I N 0.078 120.528 120.570 -0.200 0.000 2.252 164 I HA -0.263 3.908 4.170 0.002 0.000 0.245 164 I C 2.138 178.202 176.117 -0.089 0.000 1.102 164 I CA 1.337 62.539 61.300 -0.164 0.000 1.385 164 I CB -1.271 36.638 38.000 -0.151 0.000 1.064 164 I HN 0.306 nan 8.210 nan 0.000 0.414 165 L N 0.370 121.478 121.223 -0.192 0.000 2.622 165 L HA -0.073 4.268 4.340 0.002 0.000 0.233 165 L C 2.121 178.712 176.870 -0.465 0.000 1.156 165 L CA 0.315 54.894 54.840 -0.435 0.000 0.866 165 L CB -0.423 41.457 42.059 -0.298 0.000 0.980 165 L HN 0.196 nan 8.230 nan 0.000 0.448 166 K N 0.430 120.656 120.400 -0.290 0.000 2.360 166 K HA -0.197 4.124 4.320 0.002 0.000 0.201 166 K C 1.918 178.411 176.600 -0.179 0.000 1.046 166 K CA 1.330 57.487 56.287 -0.217 0.000 0.940 166 K CB -0.213 32.172 32.500 -0.193 0.000 0.748 166 K HN 0.404 nan 8.250 nan 0.000 0.465 167 F N -0.469 119.398 119.950 -0.137 0.000 2.365 167 F HA -0.097 4.432 4.527 0.002 0.000 0.300 167 F C 1.645 177.330 175.800 -0.192 0.000 1.090 167 F CA 0.399 58.309 58.000 -0.150 0.000 1.408 167 F CB -1.095 37.829 39.000 -0.126 0.000 1.060 167 F HN -0.315 nan 8.300 nan 0.000 0.534 168 V N 1.584 121.190 119.914 -0.514 0.000 2.332 168 V HA -0.324 3.798 4.120 0.002 0.000 0.248 168 V C 2.029 178.025 176.094 -0.163 0.000 1.055 168 V CA 2.226 64.322 62.300 -0.342 0.000 1.038 168 V CB -1.015 30.573 31.823 -0.390 0.000 0.651 168 V HN 0.372 nan 8.190 nan 0.000 0.450 169 N N 0.144 118.760 118.700 -0.141 0.000 2.573 169 N HA -0.094 4.647 4.740 0.002 0.000 0.187 169 N C 1.526 176.997 175.510 -0.064 0.000 1.107 169 N CA 0.686 53.682 53.050 -0.089 0.000 0.918 169 N CB -0.107 38.333 38.487 -0.078 0.000 0.966 169 N HN 0.596 nan 8.380 nan 0.000 0.448 170 E N -0.238 119.925 120.200 -0.060 0.000 2.472 170 E HA 0.127 4.479 4.350 0.002 0.000 0.196 170 E C 0.409 176.965 176.600 -0.073 0.000 1.033 170 E CA -0.067 56.306 56.400 -0.046 0.000 0.886 170 E CB 0.721 30.408 29.700 -0.021 0.000 0.944 170 E HN 0.330 nan 8.360 nan 0.000 0.492 171 L N 1.373 122.530 121.223 -0.111 0.000 2.456 171 L HA 0.209 4.551 4.340 0.002 0.000 0.257 171 L C 0.654 177.482 176.870 -0.071 0.000 1.162 171 L CA -0.585 54.165 54.840 -0.150 0.000 0.808 171 L CB 0.437 42.355 42.059 -0.235 0.000 1.136 171 L HN -0.275 nan 8.230 nan 0.000 0.466 172 K N 2.287 122.663 120.400 -0.040 0.000 2.511 172 K HA 0.043 4.364 4.320 0.002 0.000 0.280 172 K C -2.166 174.424 176.600 -0.017 0.000 1.008 172 K CA -1.125 55.156 56.287 -0.011 0.000 1.050 172 K CB -0.184 32.328 32.500 0.020 0.000 0.889 172 K HN 0.304 nan 8.250 nan 0.000 0.484 173 P HA 0.085 nan 4.420 nan 0.000 0.269 173 P C -0.844 176.438 177.300 -0.031 0.000 1.263 173 P CA 0.247 63.331 63.100 -0.026 0.000 0.813 173 P CB 0.649 32.332 31.700 -0.027 0.000 0.868 174 R N 1.872 122.356 120.500 -0.028 0.000 2.810 174 R HA 0.449 4.791 4.340 0.002 0.000 0.266 174 R C -0.017 176.258 176.300 -0.043 0.000 1.061 174 R CA -1.036 55.033 56.100 -0.051 0.000 0.943 174 R CB 1.566 31.851 30.300 -0.024 0.000 1.237 174 R HN 0.271 nan 8.270 nan 0.000 0.459 175 R N 0.942 121.377 120.500 -0.110 0.000 2.449 175 R HA 0.154 4.495 4.340 0.002 0.000 0.296 175 R C -0.660 175.733 176.300 0.156 0.000 1.047 175 R CA -0.280 55.803 56.100 -0.028 0.000 1.018 175 R CB 0.216 30.396 30.300 -0.200 0.000 0.962 175 R HN 0.159 nan 8.270 nan 0.000 0.428 176 L N 4.323 125.635 121.223 0.149 0.000 2.282 176 L HA 0.329 4.671 4.340 0.002 0.000 0.288 176 L C -0.962 175.997 176.870 0.147 0.000 1.033 176 L CA -0.389 54.533 54.840 0.137 0.000 0.807 176 L CB 1.825 43.924 42.059 0.067 0.000 1.209 176 L HN 0.309 nan 8.230 nan 0.000 0.423 177 V N 3.848 123.832 119.914 0.117 0.000 2.409 177 V HA 0.567 4.688 4.120 0.002 0.000 0.291 177 V C 0.026 176.064 176.094 -0.095 0.000 1.020 177 V CA -0.448 61.862 62.300 0.016 0.000 0.848 177 V CB 1.772 33.581 31.823 -0.023 0.000 0.990 177 V HN 0.884 nan 8.190 nan 0.000 0.430 178 T N 3.258 117.714 114.554 -0.163 0.000 2.855 178 T HA 0.832 5.183 4.350 0.002 0.000 0.281 178 T C -0.682 173.684 174.700 -0.556 0.000 1.007 178 T CA -0.579 61.279 62.100 -0.402 0.000 1.009 178 T CB 1.590 70.184 68.868 -0.458 0.000 0.983 178 T HN 0.361 nan 8.240 nan 0.000 0.455 179 I N 2.846 123.009 120.570 -0.678 0.000 2.447 179 I HA 0.516 4.687 4.170 0.002 0.000 0.287 179 I C -1.281 174.549 176.117 -0.477 0.000 1.023 179 I CA -0.854 60.182 61.300 -0.440 0.000 1.083 179 I CB 1.340 39.222 38.000 -0.197 0.000 1.245 179 I HN 0.540 nan 8.210 nan 0.000 0.434 180 F N 4.327 124.340 119.950 0.105 0.000 2.551 180 F HA 0.303 4.831 4.527 0.002 0.000 0.316 180 F C 0.571 176.468 175.800 0.161 0.000 1.089 180 F CA -0.836 57.251 58.000 0.145 0.000 0.915 180 F CB 1.101 40.151 39.000 0.084 0.000 1.186 180 F HN 0.382 nan 8.300 nan 0.000 0.456 181 Y N 1.063 121.532 120.300 0.283 0.000 2.181 181 Y HA -0.053 4.498 4.550 0.003 0.000 0.288 181 Y C 0.957 176.967 175.900 0.184 0.000 1.146 181 Y CA 1.510 59.712 58.100 0.171 0.000 1.164 181 Y CB -0.277 38.241 38.460 0.095 0.000 0.982 181 Y HN 0.436 nan 8.280 nan 0.000 0.515 182 T N 4.984 119.599 114.554 0.101 0.000 2.780 182 T HA 0.244 4.595 4.350 0.002 0.000 0.294 182 T C -2.543 172.173 174.700 0.026 0.000 0.949 182 T CA -1.342 60.742 62.100 -0.026 0.000 1.074 182 T CB 1.210 70.089 68.868 0.019 0.000 0.910 182 T HN 0.154 nan 8.240 nan 0.000 0.501 183 P HA 0.377 nan 4.420 nan 0.000 0.278 183 P C -2.769 174.536 177.300 0.008 0.000 1.258 183 P CA -2.210 60.918 63.100 0.047 0.000 0.811 183 P CB 0.287 32.015 31.700 0.047 0.000 1.063 184 P HA 0.163 nan 4.420 nan 0.000 0.276 184 P C 0.079 177.363 177.300 -0.027 0.000 1.261 184 P CA -0.278 62.801 63.100 -0.035 0.000 0.800 184 P CB 0.424 32.110 31.700 -0.023 0.000 1.066 185 I N 0.438 120.956 120.570 -0.086 0.000 2.662 185 I HA 0.270 4.442 4.170 0.002 0.000 0.285 185 I C 1.322 177.363 176.117 -0.126 0.000 1.161 185 I CA 0.956 62.155 61.300 -0.168 0.000 1.415 185 I CB -1.119 36.682 38.000 -0.333 0.000 1.385 185 I HN 0.535 nan 8.210 nan 0.000 0.552 186 G N 4.578 113.361 108.800 -0.028 0.000 2.649 186 G HA2 0.293 4.255 3.960 0.002 0.000 0.290 186 G HA3 0.293 4.255 3.960 0.002 0.000 0.290 186 G C 0.274 175.207 174.900 0.054 0.000 1.426 186 G CA -0.408 44.695 45.100 0.006 0.000 0.794 186 G HN 0.579 nan 8.290 nan 0.000 0.483 187 E N -0.980 119.153 120.200 -0.111 0.000 2.110 187 E HA -0.047 4.304 4.350 0.002 0.000 0.193 187 E C 0.986 177.225 176.600 -0.601 0.000 0.988 187 E CA 1.622 57.765 56.400 -0.428 0.000 0.804 187 E CB -0.042 29.210 29.700 -0.747 0.000 0.745 187 E HN 0.425 nan 8.360 nan 0.000 0.458 188 F N -1.449 118.511 119.950 0.017 0.000 2.640 188 F HA 0.063 4.591 4.527 0.002 0.000 0.285 188 F C 1.849 177.657 175.800 0.013 0.000 1.031 188 F CA 0.268 58.265 58.000 -0.004 0.000 1.240 188 F CB 0.095 39.075 39.000 -0.033 0.000 1.011 188 F HN -0.064 nan 8.300 nan 0.000 0.656 189 V N -1.022 119.013 119.914 0.202 0.000 3.141 189 V HA -0.051 4.070 4.120 0.002 0.000 0.265 189 V C 0.802 176.956 176.094 0.100 0.000 1.126 189 V CA 1.898 64.284 62.300 0.143 0.000 1.141 189 V CB -0.783 31.117 31.823 0.127 0.000 0.743 189 V HN 0.470 nan 8.190 nan 0.000 0.492 190 D N -0.592 119.870 120.400 0.103 0.000 2.650 190 D HA 0.206 4.848 4.640 0.002 0.000 0.265 190 D C 0.468 176.822 176.300 0.090 0.000 1.339 190 D CA -0.322 53.733 54.000 0.091 0.000 0.816 190 D CB 0.298 41.161 40.800 0.105 0.000 1.091 190 D HN 0.500 nan 8.370 nan 0.000 0.483 191 R N -0.454 120.085 120.500 0.067 0.000 2.808 191 R HA 0.625 4.966 4.340 0.002 0.000 0.272 191 R C -0.434 175.901 176.300 0.059 0.000 0.995 191 R CA -0.650 55.472 56.100 0.036 0.000 0.917 191 R CB 1.992 32.230 30.300 -0.104 0.000 1.217 191 R HN 0.163 nan 8.270 nan 0.000 0.471 192 T N -2.576 112.010 114.554 0.053 0.000 2.930 192 T HA 0.397 4.748 4.350 0.002 0.000 0.290 192 T C -2.181 172.533 174.700 0.023 0.000 1.052 192 T CA -1.861 60.261 62.100 0.036 0.000 1.017 192 T CB 2.075 70.951 68.868 0.013 0.000 1.137 192 T HN 0.209 nan 8.240 nan 0.000 0.511 193 P HA 0.113 nan 4.420 nan 0.000 0.230 193 P C 0.945 178.246 177.300 0.003 0.000 1.158 193 P CA 0.538 63.645 63.100 0.013 0.000 0.769 193 P CB 0.122 31.833 31.700 0.018 0.000 0.807 194 E N 0.049 120.253 120.200 0.006 0.000 2.274 194 E HA -0.070 4.281 4.350 0.002 0.000 0.194 194 E C -0.071 176.535 176.600 0.010 0.000 0.996 194 E CA 0.763 57.166 56.400 0.006 0.000 0.840 194 E CB -0.106 29.596 29.700 0.004 0.000 0.772 194 E HN 0.525 nan 8.360 nan 0.000 0.491 195 D N -2.983 117.426 120.400 0.014 0.000 2.736 195 D HA 0.108 4.749 4.640 0.002 0.000 0.223 195 D C -2.317 173.944 176.300 -0.065 0.000 1.231 195 D CA -1.622 52.376 54.000 -0.004 0.000 0.818 195 D CB 1.624 42.450 40.800 0.042 0.000 1.587 195 D HN -0.300 nan 8.370 nan 0.000 0.463 196 P HA -0.034 nan 4.420 nan 0.000 0.242 196 P C -0.281 176.835 177.300 -0.307 0.000 1.197 196 P CA 0.196 63.187 63.100 -0.182 0.000 0.765 196 P CB 0.272 31.895 31.700 -0.130 0.000 0.936 197 K N 0.628 120.862 120.400 -0.277 0.000 2.326 197 K HA 0.098 4.420 4.320 0.002 0.000 0.275 197 K C 0.433 176.650 176.600 -0.639 0.000 1.018 197 K CA -0.252 55.805 56.287 -0.383 0.000 0.962 197 K CB 0.314 32.617 32.500 -0.328 0.000 0.953 197 K HN 0.245 nan 8.250 nan 0.000 0.475 198 H N 2.145 120.985 119.070 -0.382 0.000 2.548 198 H HA 0.077 4.634 4.556 0.002 0.000 0.331 198 H C 0.519 175.573 175.328 -0.456 0.000 1.093 198 H CA 0.120 55.967 56.048 -0.335 0.000 1.367 198 H CB 0.938 30.594 29.762 -0.176 0.000 1.455 198 H HN 0.603 nan 8.280 nan 0.000 0.519 199 H N 1.503 120.599 119.070 0.045 0.000 2.755 199 H HA 0.144 4.701 4.556 0.002 0.000 0.273 199 H C 1.358 176.700 175.328 0.023 0.000 1.055 199 H CA 0.069 56.107 56.048 -0.016 0.000 1.191 199 H CB 0.970 30.642 29.762 -0.150 0.000 1.536 199 H HN 0.697 nan 8.280 nan 0.000 0.529 200 G N 0.175 109.044 108.800 0.116 0.000 2.531 200 G HA2 0.293 4.254 3.960 0.002 0.000 0.253 200 G HA3 0.293 4.254 3.960 0.002 0.000 0.253 200 G C -0.530 174.396 174.900 0.043 0.000 1.439 200 G CA -0.321 44.830 45.100 0.084 0.000 1.056 200 G HN 0.197 nan 8.290 nan 0.000 0.555 201 S N -2.187 113.504 115.700 -0.016 0.000 2.547 201 S HA 0.508 4.980 4.470 0.002 0.000 0.281 201 S C 0.971 175.511 174.600 -0.100 0.000 1.118 201 S CA 0.351 58.518 58.200 -0.056 0.000 0.947 201 S CB 1.474 64.633 63.200 -0.068 0.000 1.053 201 S HN 1.192 nan 8.310 nan 0.000 0.482 202 A N 3.874 126.632 122.820 -0.103 0.000 2.076 202 A HA 0.008 4.329 4.320 0.002 0.000 0.220 202 A C 1.865 179.368 177.584 -0.135 0.000 1.160 202 A CA 1.812 53.780 52.037 -0.115 0.000 0.653 202 A CB -0.778 18.162 19.000 -0.100 0.000 0.801 202 A HN 0.839 nan 8.150 nan 0.000 0.455 203 V N -0.493 119.327 119.914 -0.155 0.000 2.392 203 V HA -0.238 3.883 4.120 0.002 0.000 0.249 203 V C 2.512 178.449 176.094 -0.261 0.000 1.059 203 V CA 2.087 64.266 62.300 -0.202 0.000 1.051 203 V CB -0.648 31.039 31.823 -0.227 0.000 0.658 203 V HN 0.421 nan 8.190 nan 0.000 0.455 204 V N 0.321 120.072 119.914 -0.272 0.000 2.453 204 V HA -0.178 3.944 4.120 0.002 0.000 0.247 204 V C 2.180 178.145 176.094 -0.215 0.000 1.048 204 V CA 1.743 63.832 62.300 -0.351 0.000 1.049 204 V CB -0.870 30.751 31.823 -0.336 0.000 0.672 204 V HN 0.604 nan 8.190 nan 0.000 0.457 205 N N 0.414 119.026 118.700 -0.146 0.000 2.149 205 N HA -0.169 4.572 4.740 0.002 0.000 0.188 205 N C 1.843 177.294 175.510 -0.100 0.000 1.019 205 N CA 2.046 55.036 53.050 -0.100 0.000 0.857 205 N CB -0.232 38.199 38.487 -0.093 0.000 0.997 205 N HN 0.471 nan 8.380 nan 0.000 0.426 206 T N 2.080 116.560 114.554 -0.124 0.000 2.737 206 T HA 0.009 4.360 4.350 0.002 0.000 0.265 206 T C 2.169 176.796 174.700 -0.121 0.000 1.038 206 T CA 0.606 62.639 62.100 -0.111 0.000 1.144 206 T CB -0.145 68.654 68.868 -0.114 0.000 0.866 206 T HN 0.177 nan 8.240 nan 0.000 0.434 207 I N 0.710 121.172 120.570 -0.180 0.000 2.208 207 I HA -0.162 4.010 4.170 0.002 0.000 0.245 207 I C 2.279 178.351 176.117 -0.076 0.000 1.097 207 I CA 1.396 62.590 61.300 -0.176 0.000 1.363 207 I CB -0.468 37.334 38.000 -0.331 0.000 1.051 207 I HN 0.211 nan 8.210 nan 0.000 0.413 208 I N 0.742 121.280 120.570 -0.054 0.000 2.226 208 I HA -0.297 3.874 4.170 0.002 0.000 0.245 208 I C 2.625 178.741 176.117 -0.003 0.000 1.100 208 I CA 1.291 62.601 61.300 0.016 0.000 1.374 208 I CB -0.285 37.734 38.000 0.032 0.000 1.057 208 I HN 0.183 nan 8.210 nan 0.000 0.413 209 K N 0.843 121.226 120.400 -0.028 0.000 2.057 209 K HA -0.183 4.138 4.320 0.002 0.000 0.207 209 K C 2.240 178.822 176.600 -0.029 0.000 1.049 209 K CA 2.092 58.363 56.287 -0.027 0.000 0.931 209 K CB -0.481 31.996 32.500 -0.037 0.000 0.714 209 K HN 0.106 nan 8.250 nan 0.000 0.440 210 S N -0.396 115.277 115.700 -0.044 0.000 2.355 210 S HA -0.001 4.470 4.470 0.002 0.000 0.222 210 S C 1.745 176.318 174.600 -0.045 0.000 1.031 210 S CA 1.245 59.415 58.200 -0.050 0.000 0.993 210 S CB -0.198 62.959 63.200 -0.070 0.000 0.859 210 S HN 0.391 nan 8.310 nan 0.000 0.453 211 L N 0.817 122.018 121.223 -0.036 0.000 2.375 211 L HA 0.203 4.545 4.340 0.002 0.000 0.215 211 L C 0.810 177.676 176.870 -0.007 0.000 1.108 211 L CA 0.382 55.204 54.840 -0.030 0.000 0.830 211 L CB -0.643 41.407 42.059 -0.015 0.000 0.959 211 L HN 0.374 nan 8.230 nan 0.000 0.457 212 N N 0.341 119.046 118.700 0.007 0.000 2.705 212 N HA -0.115 4.626 4.740 0.002 0.000 0.255 212 N C -2.280 173.252 175.510 0.036 0.000 1.008 212 N CA 0.009 53.070 53.050 0.019 0.000 0.742 212 N CB -0.537 37.954 38.487 0.007 0.000 0.906 212 N HN 0.193 nan 8.380 nan 0.000 0.541 213 P HA 0.090 nan 4.420 nan 0.000 0.274 213 P C 0.653 178.004 177.300 0.085 0.000 1.237 213 P CA -0.174 62.966 63.100 0.066 0.000 0.793 213 P CB 0.859 32.601 31.700 0.070 0.000 0.977 214 E N 0.256 120.522 120.200 0.109 0.000 2.072 214 E HA -0.023 4.328 4.350 0.002 0.000 0.191 214 E C -0.190 176.501 176.600 0.152 0.000 0.985 214 E CA 0.989 57.480 56.400 0.152 0.000 0.801 214 E CB 0.214 30.040 29.700 0.210 0.000 0.750 214 E HN 0.191 nan 8.360 nan 0.000 0.452 215 V N 0.093 120.074 119.914 0.113 0.000 2.841 215 V HA 0.609 4.731 4.120 0.002 0.000 0.310 215 V C -0.954 175.165 176.094 0.040 0.000 1.090 215 V CA -0.620 61.726 62.300 0.077 0.000 0.930 215 V CB 1.766 33.609 31.823 0.035 0.000 1.014 215 V HN 0.193 nan 8.190 nan 0.000 0.425 216 A N 4.982 127.832 122.820 0.051 0.000 2.343 216 A HA 0.905 5.226 4.320 0.002 0.000 0.308 216 A C -0.963 176.638 177.584 0.029 0.000 1.092 216 A CA -0.458 51.598 52.037 0.031 0.000 0.751 216 A CB 0.862 19.949 19.000 0.145 0.000 1.203 216 A HN 0.754 nan 8.150 nan 0.000 0.452 217 I N 3.248 123.800 120.570 -0.030 0.000 2.354 217 I HA 0.539 4.710 4.170 0.002 0.000 0.292 217 I C -0.120 176.019 176.117 0.037 0.000 0.989 217 I CA -0.761 60.538 61.300 -0.001 0.000 1.188 217 I CB 1.724 39.701 38.000 -0.038 0.000 1.342 217 I HN 0.556 nan 8.210 nan 0.000 0.457 218 V N 2.417 122.379 119.914 0.080 0.000 3.102 218 V HA 1.001 5.123 4.120 0.002 0.000 0.312 218 V C -0.148 175.988 176.094 0.071 0.000 1.135 218 V CA -0.301 62.067 62.300 0.113 0.000 1.022 218 V CB 1.425 33.335 31.823 0.144 0.000 1.056 218 V HN 0.780 nan 8.190 nan 0.000 0.436 219 G N -0.685 108.128 108.800 0.023 0.000 3.392 219 G HA2 0.558 4.520 3.960 0.002 0.000 0.185 219 G HA3 0.558 4.520 3.960 0.002 0.000 0.185 219 G C 0.139 174.945 174.900 -0.155 0.000 1.206 219 G CA 0.583 45.664 45.100 -0.031 0.000 0.776 219 G HN 1.636 nan 8.290 nan 0.000 0.697 220 H N -1.350 117.370 119.070 -0.582 0.000 1.452 220 H HA -0.242 4.316 4.556 0.003 0.000 0.090 220 H C 0.019 175.245 175.328 -0.170 0.000 1.001 220 H CA 1.015 56.727 56.048 -0.560 0.000 1.901 220 H CB -1.259 28.039 29.762 -0.774 0.000 2.257 220 H HN 0.481 nan 8.280 nan 0.000 0.961 221 V N 1.295 120.948 119.914 -0.435 0.000 2.439 221 V HA 0.612 4.734 4.120 0.002 0.000 0.282 221 V C 1.089 177.115 176.094 -0.114 0.000 1.039 221 V CA 0.718 62.833 62.300 -0.308 0.000 0.913 221 V CB 0.589 32.116 31.823 -0.493 0.000 0.983 221 V HN 1.247 nan 8.190 nan 0.000 0.460 222 G N 4.150 112.926 108.800 -0.041 0.000 2.347 222 G HA2 0.377 4.338 3.960 0.002 0.000 0.321 222 G HA3 0.377 4.338 3.960 0.002 0.000 0.321 222 G C -1.445 173.478 174.900 0.038 0.000 1.412 222 G CA -0.690 44.424 45.100 0.023 0.000 0.990 222 G HN 0.798 nan 8.290 nan 0.000 0.637 223 K N -0.033 120.408 120.400 0.069 0.000 2.575 223 K HA 0.638 4.960 4.320 0.002 0.000 0.255 223 K C -0.142 176.502 176.600 0.073 0.000 0.953 223 K CA 0.237 56.558 56.287 0.056 0.000 0.840 223 K CB 1.401 33.916 32.500 0.025 0.000 1.303 223 K HN 2.529 nan 8.250 nan 0.000 0.438 224 G N 2.510 111.349 108.800 0.066 0.000 2.362 224 G HA2 0.156 4.117 3.960 0.002 0.000 0.288 224 G HA3 0.156 4.117 3.960 0.002 0.000 0.288 224 G C -2.191 172.786 174.900 0.129 0.000 1.305 224 G CA -0.699 44.419 45.100 0.031 0.000 0.910 224 G HN 0.828 nan 8.290 nan 0.000 0.518 225 H N -0.563 118.510 119.070 0.005 0.000 2.894 225 H HA 0.844 5.401 4.556 0.002 0.000 0.367 225 H C -0.773 174.611 175.328 0.093 0.000 1.144 225 H CA -0.131 55.946 56.048 0.049 0.000 1.180 225 H CB 2.250 32.026 29.762 0.025 0.000 1.758 225 H HN 1.095 nan 8.280 nan 0.000 0.541 226 E N 2.302 122.580 120.200 0.131 0.000 2.409 226 E HA 0.286 4.638 4.350 0.002 0.000 0.280 226 E C -1.769 174.903 176.600 0.121 0.000 1.079 226 E CA -1.077 55.386 56.400 0.105 0.000 0.840 226 E CB 1.671 31.460 29.700 0.148 0.000 1.309 226 E HN 0.230 nan 8.360 nan 0.000 0.447 227 L N 1.324 122.605 121.223 0.097 0.000 2.319 227 L HA 0.317 4.658 4.340 0.002 0.000 0.280 227 L C -0.690 176.215 176.870 0.059 0.000 1.099 227 L CA -0.244 54.644 54.840 0.080 0.000 0.828 227 L CB 1.439 43.537 42.059 0.065 0.000 1.150 227 L HN 0.470 nan 8.230 nan 0.000 0.442 228 V N 4.869 124.816 119.914 0.056 0.000 2.376 228 V HA 0.709 4.831 4.120 0.002 0.000 0.287 228 V C 0.812 176.922 176.094 0.027 0.000 1.015 228 V CA 0.185 62.504 62.300 0.032 0.000 0.834 228 V CB 0.486 32.328 31.823 0.031 0.000 1.001 228 V HN 1.030 nan 8.190 nan 0.000 0.428 229 G N 5.530 114.338 108.800 0.013 0.000 2.596 229 G HA2 -0.314 3.648 3.960 0.002 0.000 0.304 229 G HA3 -0.314 3.648 3.960 0.002 0.000 0.304 229 G C 0.603 175.516 174.900 0.022 0.000 1.189 229 G CA 0.714 45.820 45.100 0.011 0.000 0.986 229 G HN 0.653 nan 8.290 nan 0.000 0.548 230 N N 1.201 119.917 118.700 0.026 0.000 2.236 230 N HA 0.150 4.892 4.740 0.002 0.000 0.196 230 N C 0.253 175.795 175.510 0.054 0.000 1.114 230 N CA 0.853 53.923 53.050 0.033 0.000 0.859 230 N CB 0.651 39.153 38.487 0.024 0.000 0.982 230 N HN 0.497 nan 8.380 nan 0.000 0.493 231 T N 1.824 116.416 114.554 0.063 0.000 2.806 231 T HA 0.413 4.764 4.350 0.002 0.000 0.290 231 T C 0.752 175.513 174.700 0.102 0.000 0.966 231 T CA -0.387 61.764 62.100 0.086 0.000 1.060 231 T CB 1.451 70.370 68.868 0.085 0.000 0.927 231 T HN -0.033 nan 8.240 nan 0.000 0.485 232 I N 3.592 124.239 120.570 0.127 0.000 2.436 232 I HA 0.175 4.347 4.170 0.002 0.000 0.289 232 I C -0.112 176.081 176.117 0.126 0.000 1.083 232 I CA -0.381 61.005 61.300 0.143 0.000 1.372 232 I CB 0.479 38.585 38.000 0.175 0.000 1.408 232 I HN 0.238 nan 8.210 nan 0.000 0.516 233 V N 7.811 127.804 119.914 0.132 0.000 2.398 233 V HA 0.357 4.479 4.120 0.002 0.000 0.286 233 V C 0.042 176.221 176.094 0.142 0.000 1.026 233 V CA -0.614 61.761 62.300 0.126 0.000 0.868 233 V CB 1.812 33.707 31.823 0.119 0.000 0.982 233 V HN 0.387 nan 8.190 nan 0.000 0.443 234 V N 4.422 124.405 119.914 0.114 0.000 2.407 234 V HA 0.459 4.581 4.120 0.002 0.000 0.291 234 V C -0.223 175.926 176.094 0.092 0.000 1.018 234 V CA -0.665 61.702 62.300 0.112 0.000 0.842 234 V CB 1.809 33.672 31.823 0.065 0.000 0.996 234 V HN 0.847 nan 8.190 nan 0.000 0.426 235 N N 6.462 125.221 118.700 0.099 0.000 2.476 235 N HA 0.408 5.149 4.740 0.002 0.000 0.257 235 N C -2.031 173.519 175.510 0.067 0.000 0.970 235 N CA -2.047 51.051 53.050 0.079 0.000 0.938 235 N CB 2.692 41.225 38.487 0.077 0.000 1.144 235 N HN 0.215 nan 8.380 nan 0.000 0.500 236 P HA 0.052 nan 4.420 nan 0.000 0.225 236 P C 0.337 177.660 177.300 0.038 0.000 1.148 236 P CA 0.750 63.885 63.100 0.057 0.000 0.779 236 P CB -0.009 31.747 31.700 0.093 0.000 0.780 237 G N -0.450 108.377 108.800 0.045 0.000 2.757 237 G HA2 -0.158 3.803 3.960 0.002 0.000 0.638 237 G HA3 -0.158 3.803 3.960 0.002 0.000 0.638 237 G C -1.006 173.930 174.900 0.059 0.000 1.344 237 G CA -0.878 44.241 45.100 0.031 0.000 0.855 237 G HN 0.046 nan 8.290 nan 0.000 0.537 238 E N -0.090 120.136 120.200 0.044 0.000 2.257 238 E HA 0.279 4.630 4.350 0.002 0.000 0.278 238 E C 1.007 177.675 176.600 0.113 0.000 1.049 238 E CA -0.559 55.888 56.400 0.079 0.000 0.876 238 E CB 0.864 30.586 29.700 0.037 0.000 1.035 238 E HN 0.445 nan 8.360 nan 0.000 0.419 239 F N 3.798 123.762 119.950 0.022 0.000 2.192 239 F HA -0.206 4.322 4.527 0.002 0.000 0.301 239 F C 1.613 177.427 175.800 0.023 0.000 1.079 239 F CA 1.711 59.732 58.000 0.035 0.000 1.303 239 F CB 0.240 39.304 39.000 0.107 0.000 1.024 239 F HN 0.515 nan 8.300 nan 0.000 0.494 240 E N -0.355 119.848 120.200 0.006 0.000 2.265 240 E HA -0.206 4.145 4.350 0.002 0.000 0.196 240 E C 1.527 178.067 176.600 -0.100 0.000 0.996 240 E CA 1.268 57.618 56.400 -0.084 0.000 0.832 240 E CB -0.259 29.427 29.700 -0.023 0.000 0.756 240 E HN 0.594 nan 8.360 nan 0.000 0.491 241 E N -0.417 119.732 120.200 -0.085 0.000 2.465 241 E HA 0.081 4.432 4.350 0.002 0.000 0.191 241 E C 0.769 177.292 176.600 -0.130 0.000 1.053 241 E CA 0.194 56.545 56.400 -0.081 0.000 0.869 241 E CB 0.598 30.265 29.700 -0.057 0.000 0.977 241 E HN 0.332 nan 8.360 nan 0.000 0.483 242 G N 2.226 110.887 108.800 -0.232 0.000 2.143 242 G HA2 -0.330 3.631 3.960 0.002 0.000 0.248 242 G HA3 -0.330 3.631 3.960 0.002 0.000 0.248 242 G C 0.100 174.610 174.900 -0.650 0.000 0.991 242 G CA 0.034 44.874 45.100 -0.433 0.000 0.689 242 G HN 0.158 nan 8.290 nan 0.000 0.522 243 R N -0.629 119.677 120.500 -0.323 0.000 2.457 243 R HA 0.686 5.027 4.340 0.002 0.000 0.284 243 R C 0.088 176.382 176.300 -0.009 0.000 1.024 243 R CA -0.307 55.665 56.100 -0.213 0.000 1.025 243 R CB 0.870 31.098 30.300 -0.119 0.000 1.063 243 R HN 0.630 nan 8.270 nan 0.000 0.493 244 Y N -1.914 118.322 120.300 -0.106 0.000 2.670 244 Y HA 0.749 5.301 4.550 0.002 0.000 0.334 244 Y C -1.648 174.278 175.900 0.044 0.000 1.185 244 Y CA -1.464 56.647 58.100 0.018 0.000 1.053 244 Y CB 1.116 39.615 38.460 0.065 0.000 1.298 244 Y HN 0.605 nan 8.280 nan 0.000 0.459 245 A N 1.586 124.531 122.820 0.209 0.000 2.355 245 A HA 0.794 5.115 4.320 0.002 0.000 0.324 245 A C -2.199 175.572 177.584 0.312 0.000 1.117 245 A CA -0.641 51.470 52.037 0.124 0.000 0.785 245 A CB 1.082 20.119 19.000 0.063 0.000 1.254 245 A HN 0.747 nan 8.150 nan 0.000 0.453 246 F N 1.709 121.708 119.950 0.082 0.000 2.507 246 F HA 0.646 5.174 4.527 0.002 0.000 0.328 246 F C -1.384 174.431 175.800 0.024 0.000 1.136 246 F CA -0.656 57.409 58.000 0.108 0.000 0.930 246 F CB 1.584 40.689 39.000 0.176 0.000 1.166 246 F HN 0.369 nan 8.300 nan 0.000 0.436 247 L N 4.990 126.042 121.223 -0.284 0.000 2.346 247 L HA 0.440 4.782 4.340 0.002 0.000 0.276 247 L C -0.789 175.957 176.870 -0.207 0.000 1.006 247 L CA -0.601 54.133 54.840 -0.177 0.000 0.817 247 L CB 1.531 43.486 42.059 -0.174 0.000 1.272 247 L HN 0.415 nan 8.230 nan 0.000 0.421 248 D N 2.523 122.883 120.400 -0.067 0.000 2.441 248 D HA 0.290 4.932 4.640 0.002 0.000 0.231 248 D C 0.679 176.940 176.300 -0.065 0.000 1.073 248 D CA -0.247 53.737 54.000 -0.026 0.000 0.850 248 D CB 1.267 42.108 40.800 0.068 0.000 1.062 248 D HN 0.457 nan 8.370 nan 0.000 0.524 249 L N 2.302 123.480 121.223 -0.074 0.000 2.376 249 L HA -0.059 4.282 4.340 0.002 0.000 0.219 249 L C 2.015 178.884 176.870 -0.002 0.000 1.133 249 L CA 0.658 55.426 54.840 -0.120 0.000 0.816 249 L CB -0.168 41.868 42.059 -0.039 0.000 0.933 249 L HN 0.346 nan 8.230 nan 0.000 0.449 250 T N -0.998 113.601 114.554 0.075 0.000 2.770 250 T HA -0.139 4.212 4.350 0.002 0.000 0.263 250 T C 1.702 176.494 174.700 0.154 0.000 1.039 250 T CA 1.149 63.322 62.100 0.121 0.000 1.142 250 T CB -0.014 68.910 68.868 0.092 0.000 0.868 250 T HN 0.357 nan 8.240 nan 0.000 0.435 251 Q N -0.550 119.329 119.800 0.130 0.000 2.247 251 Q HA 0.140 4.482 4.340 0.002 0.000 0.211 251 Q C -0.519 175.613 176.000 0.220 0.000 0.861 251 Q CA -0.108 55.788 55.803 0.155 0.000 0.949 251 Q CB 0.355 29.156 28.738 0.104 0.000 1.115 251 Q HN 0.603 nan 8.270 nan 0.000 0.507 252 H N 0.232 119.337 119.070 0.059 0.000 2.713 252 H HA -0.146 4.412 4.556 0.003 0.000 0.311 252 H C -0.817 174.528 175.328 0.029 0.000 1.175 252 H CA 0.742 56.818 56.048 0.048 0.000 1.143 252 H CB -1.288 28.505 29.762 0.051 0.000 1.434 252 H HN 0.081 nan 8.280 nan 0.000 0.418 253 K N 1.235 121.680 120.400 0.075 0.000 2.227 253 K HA 0.377 4.699 4.320 0.002 0.000 0.280 253 K C 0.015 176.613 176.600 -0.004 0.000 1.041 253 K CA -0.536 55.780 56.287 0.048 0.000 0.905 253 K CB 1.524 34.067 32.500 0.073 0.000 1.068 253 K HN 0.118 nan 8.250 nan 0.000 0.470 254 I N 3.283 123.808 120.570 -0.076 0.000 2.436 254 I HA 0.323 4.494 4.170 0.002 0.000 0.289 254 I C -0.450 175.551 176.117 -0.194 0.000 1.010 254 I CA -0.771 60.424 61.300 -0.175 0.000 1.098 254 I CB 1.453 39.228 38.000 -0.374 0.000 1.266 254 I HN 0.493 nan 8.210 nan 0.000 0.434 255 K N 5.710 126.066 120.400 -0.074 0.000 2.426 255 K HA 0.600 4.922 4.320 0.002 0.000 0.254 255 K C -1.331 175.229 176.600 -0.065 0.000 0.936 255 K CA -0.869 55.388 56.287 -0.051 0.000 0.801 255 K CB 2.726 35.240 32.500 0.024 0.000 1.139 255 K HN 0.224 nan 8.250 nan 0.000 0.424 256 L N 3.581 124.749 121.223 -0.091 0.000 2.265 256 L HA 0.302 4.644 4.340 0.002 0.000 0.289 256 L C 0.011 176.744 176.870 -0.229 0.000 1.033 256 L CA 0.191 54.952 54.840 -0.131 0.000 0.814 256 L CB 0.747 42.771 42.059 -0.058 0.000 1.203 256 L HN 0.599 nan 8.230 nan 0.000 0.423 257 E N 2.704 122.624 120.200 -0.467 0.000 2.355 257 E HA 0.598 4.949 4.350 0.002 0.000 0.261 257 E C -1.157 175.044 176.600 -0.665 0.000 0.943 257 E CA -0.943 55.104 56.400 -0.588 0.000 0.806 257 E CB 2.593 31.840 29.700 -0.755 0.000 1.286 257 E HN 0.411 nan 8.360 nan 0.000 0.424 258 Q N 0.718 120.282 119.800 -0.395 0.000 2.345 258 Q HA 0.296 4.638 4.340 0.002 0.000 0.275 258 Q C -1.359 174.667 176.000 0.043 0.000 1.063 258 Q CA -0.741 54.920 55.803 -0.237 0.000 0.819 258 Q CB 1.233 29.886 28.738 -0.141 0.000 1.356 258 Q HN 0.322 nan 8.270 nan 0.000 0.418 259 F N 1.595 121.662 119.950 0.196 0.000 2.629 259 F HA 0.062 4.590 4.527 0.002 0.000 0.377 259 F C 1.061 176.904 175.800 0.070 0.000 1.101 259 F CA 0.342 58.435 58.000 0.155 0.000 1.301 259 F CB 0.298 39.345 39.000 0.078 0.000 1.062 259 F HN 0.507 nan 8.300 nan 0.000 0.583 260 S N 0.000 115.858 115.700 0.263 0.000 2.498 260 S HA 0.000 4.471 4.470 0.002 0.000 0.327 260 S CA 0.000 58.280 58.200 0.134 0.000 1.107 260 S CB 0.000 63.257 63.200 0.095 0.000 0.593 260 S HN 0.000 nan 8.310 nan 0.000 0.517