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 1e2l_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIFTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKXXXXXX RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXPQ SNAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.364 176.300 0.106 0.000 1.140 46 M CA 0.000 55.310 55.300 0.017 0.000 0.988 46 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 47 P HA 0.480 nan 4.420 nan 0.000 0.278 47 P C -0.581 176.794 177.300 0.124 0.000 1.238 47 P CA -0.056 63.099 63.100 0.092 0.000 0.794 47 P CB 0.333 32.068 31.700 0.059 0.000 0.955 48 T N -0.550 114.054 114.554 0.083 0.000 2.944 48 T HA 0.656 5.005 4.350 -0.000 0.000 0.284 48 T C -0.518 174.194 174.700 0.020 0.000 1.010 48 T CA -0.804 61.320 62.100 0.040 0.000 1.025 48 T CB 1.126 69.986 68.868 -0.014 0.000 1.079 48 T HN 0.323 nan 8.240 nan 0.000 0.516 49 L N 1.380 122.608 121.223 0.009 0.000 2.401 49 L HA 0.805 5.145 4.340 -0.000 0.000 0.266 49 L C -1.760 175.116 176.870 0.010 0.000 0.991 49 L CA -1.140 53.709 54.840 0.015 0.000 0.818 49 L CB 1.984 44.067 42.059 0.040 0.000 1.321 49 L HN 0.801 nan 8.230 nan 0.000 0.413 50 L N 4.739 125.965 121.223 0.006 0.000 2.343 50 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 50 L C -1.007 175.880 176.870 0.028 0.000 0.996 50 L CA -0.136 54.710 54.840 0.009 0.000 0.831 50 L CB 1.138 43.186 42.059 -0.019 0.000 1.232 50 L HN 0.636 nan 8.230 nan 0.000 0.413 51 R N 4.653 125.197 120.500 0.073 0.000 2.387 51 R HA 0.765 5.105 4.340 -0.000 0.000 0.314 51 R C -1.423 174.914 176.300 0.061 0.000 0.958 51 R CA -0.885 55.269 56.100 0.090 0.000 0.846 51 R CB 2.091 32.489 30.300 0.162 0.000 1.147 51 R HN 0.423 nan 8.270 nan 0.000 0.447 52 V N 4.010 123.924 119.914 0.000 0.000 2.483 52 V HA 0.339 4.459 4.120 -0.000 0.000 0.297 52 V C -1.212 174.901 176.094 0.031 0.000 1.027 52 V CA -0.976 61.356 62.300 0.054 0.000 0.855 52 V CB 1.329 33.172 31.823 0.033 0.000 0.995 52 V HN 0.613 nan 8.190 nan 0.000 0.424 53 Y N 4.484 124.909 120.300 0.208 0.000 2.356 53 Y HA 0.560 5.110 4.550 -0.001 0.000 0.334 53 Y C 0.187 176.194 175.900 0.178 0.000 0.958 53 Y CA -1.139 57.082 58.100 0.202 0.000 1.196 53 Y CB 1.218 39.759 38.460 0.134 0.000 1.137 53 Y HN 0.384 nan 8.280 nan 0.000 0.485 54 I N 4.098 124.849 120.570 0.301 0.000 2.352 54 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 54 I C 0.117 176.369 176.117 0.224 0.000 1.036 54 I CA 0.065 61.508 61.300 0.238 0.000 1.336 54 I CB 0.655 38.777 38.000 0.204 0.000 1.407 54 I HN 0.693 nan 8.210 nan 0.000 0.497 55 D N 2.999 123.504 120.400 0.174 0.000 2.895 55 D HA 0.750 5.390 4.640 -0.000 0.000 0.320 55 D C -0.219 176.013 176.300 -0.114 0.000 1.249 55 D CA 0.313 54.375 54.000 0.103 0.000 0.997 55 D CB 2.677 43.595 40.800 0.196 0.000 1.430 55 D HN 0.712 nan 8.370 nan 0.000 0.558 56 G N 0.039 108.510 108.800 -0.549 0.000 2.373 56 G HA2 0.020 3.980 3.960 -0.000 0.000 0.634 56 G HA3 0.020 3.980 3.960 -0.000 0.000 0.634 56 G C -2.964 171.368 174.900 -0.946 0.000 1.267 56 G CA -0.851 43.461 45.100 -1.315 0.000 1.008 56 G HN 0.405 nan 8.290 nan 0.000 0.497 57 P HA 0.219 nan 4.420 nan 0.000 0.269 57 P C 0.144 177.370 177.300 -0.124 0.000 1.215 57 P CA -0.110 62.842 63.100 -0.248 0.000 0.780 57 P CB 0.121 31.747 31.700 -0.123 0.000 0.898 58 H N 0.297 119.476 119.070 0.182 0.000 2.690 58 H HA 0.292 4.847 4.556 -0.001 0.000 0.365 58 H C 1.065 176.508 175.328 0.192 0.000 1.142 58 H CA -0.061 56.083 56.048 0.161 0.000 1.417 58 H CB -0.348 29.539 29.762 0.209 0.000 1.446 58 H HN 0.794 nan 8.280 nan 0.000 0.599 59 G N 1.737 110.652 108.800 0.190 0.000 2.149 59 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 59 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 59 G C 0.503 175.320 174.900 -0.138 0.000 1.018 59 G CA 0.444 45.622 45.100 0.130 0.000 0.728 59 G HN 0.631 nan 8.290 nan 0.000 0.508 60 M N -0.639 118.743 119.600 -0.364 0.000 2.331 60 M HA 0.375 4.855 4.480 -0.000 0.000 0.266 60 M C 1.751 177.718 176.300 -0.556 0.000 1.055 60 M CA 1.024 55.948 55.300 -0.627 0.000 1.048 60 M CB 0.899 32.945 32.600 -0.924 0.000 1.460 60 M HN 1.185 nan 8.290 nan 0.000 0.519 61 G N 1.143 109.724 108.800 -0.366 0.000 2.143 61 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.175 61 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.175 61 G C 0.676 175.516 174.900 -0.100 0.000 1.004 61 G CA 0.099 45.110 45.100 -0.149 0.000 0.671 61 G HN 0.357 nan 8.290 nan 0.000 0.512 62 K N -0.095 120.165 120.400 -0.233 0.000 2.020 62 K HA -0.109 4.211 4.320 -0.000 0.000 0.212 62 K C 2.621 179.266 176.600 0.075 0.000 1.050 62 K CA 2.103 58.382 56.287 -0.014 0.000 0.929 62 K CB -0.394 32.096 32.500 -0.016 0.000 0.714 62 K HN 0.360 nan 8.250 nan 0.000 0.443 63 T N 0.779 115.375 114.554 0.071 0.000 2.652 63 T HA -0.155 4.194 4.350 -0.000 0.000 0.267 63 T C 2.026 176.742 174.700 0.026 0.000 1.039 63 T CA 1.969 64.126 62.100 0.094 0.000 1.153 63 T CB -0.583 68.361 68.868 0.126 0.000 0.863 63 T HN 0.286 nan 8.240 nan 0.000 0.428 64 T N 2.123 116.696 114.554 0.032 0.000 2.607 64 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 64 T C 2.307 177.003 174.700 -0.006 0.000 1.049 64 T CA 1.971 64.080 62.100 0.015 0.000 1.162 64 T CB -1.016 67.869 68.868 0.028 0.000 0.863 64 T HN 0.423 nan 8.240 nan 0.000 0.424 65 T N 1.831 116.411 114.554 0.043 0.000 2.665 65 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 65 T C 2.249 176.918 174.700 -0.052 0.000 1.035 65 T CA 1.872 63.992 62.100 0.033 0.000 1.151 65 T CB -0.899 68.054 68.868 0.142 0.000 0.862 65 T HN 0.427 nan 8.240 nan 0.000 0.438 66 T N 2.292 116.792 114.554 -0.091 0.000 2.684 66 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 66 T C 2.155 176.633 174.700 -0.369 0.000 1.036 66 T CA 1.135 63.080 62.100 -0.259 0.000 1.148 66 T CB -0.289 68.339 68.868 -0.400 0.000 0.863 66 T HN 0.474 nan 8.240 nan 0.000 0.436 67 Q N 0.380 119.986 119.800 -0.323 0.000 2.224 67 Q HA 0.048 4.388 4.340 -0.000 0.000 0.203 67 Q C 2.440 178.354 176.000 -0.144 0.000 0.970 67 Q CA 0.856 56.508 55.803 -0.252 0.000 0.865 67 Q CB -0.378 28.282 28.738 -0.130 0.000 0.922 67 Q HN 0.507 nan 8.270 nan 0.000 0.445 68 L N 0.392 121.553 121.223 -0.104 0.000 2.093 68 L HA -0.166 4.173 4.340 -0.000 0.000 0.208 68 L C 2.374 179.195 176.870 -0.082 0.000 1.085 68 L CA 0.519 55.316 54.840 -0.071 0.000 0.755 68 L CB -0.439 41.591 42.059 -0.049 0.000 0.904 68 L HN 0.265 nan 8.230 nan 0.000 0.435 69 L N -0.017 121.143 121.223 -0.104 0.000 2.017 69 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 69 L C 2.598 179.405 176.870 -0.105 0.000 1.073 69 L CA 1.833 56.612 54.840 -0.102 0.000 0.745 69 L CB -0.481 41.510 42.059 -0.113 0.000 0.894 69 L HN 0.077 nan 8.230 nan 0.000 0.432 70 V N 0.736 120.565 119.914 -0.140 0.000 2.324 70 V HA -0.299 3.821 4.120 -0.000 0.000 0.250 70 V C 3.002 179.055 176.094 -0.068 0.000 1.060 70 V CA 1.649 63.884 62.300 -0.108 0.000 1.042 70 V CB -1.542 30.210 31.823 -0.118 0.000 0.650 70 V HN 0.563 nan 8.190 nan 0.000 0.450 71 A N 0.144 122.925 122.820 -0.065 0.000 1.908 71 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 71 A C 2.218 179.779 177.584 -0.039 0.000 1.181 71 A CA 2.007 54.018 52.037 -0.044 0.000 0.627 71 A CB -0.631 18.346 19.000 -0.039 0.000 0.818 71 A HN 0.537 nan 8.150 nan 0.000 0.445 72 L N -0.586 120.611 121.223 -0.045 0.000 2.191 72 L HA -0.055 4.284 4.340 -0.000 0.000 0.212 72 L C 1.805 178.653 176.870 -0.036 0.000 1.103 72 L CA 0.334 55.150 54.840 -0.039 0.000 0.769 72 L CB -1.041 40.991 42.059 -0.044 0.000 0.908 72 L HN 0.484 nan 8.230 nan 0.000 0.438 73 G N -0.716 108.060 108.800 -0.040 0.000 2.580 73 G HA2 0.225 4.184 3.960 -0.000 0.000 0.278 73 G HA3 0.225 4.184 3.960 -0.000 0.000 0.278 73 G C -0.123 174.759 174.900 -0.029 0.000 1.212 73 G CA -0.240 44.838 45.100 -0.036 0.000 0.939 73 G HN 0.095 nan 8.290 nan 0.000 0.513 74 S N -0.983 114.701 115.700 -0.027 0.000 2.579 74 S HA 0.069 4.539 4.470 -0.000 0.000 0.275 74 S C 1.881 176.468 174.600 -0.022 0.000 1.345 74 S CA -0.156 58.030 58.200 -0.022 0.000 1.031 74 S CB 0.688 63.875 63.200 -0.021 0.000 0.892 74 S HN 0.525 nan 8.310 nan 0.000 0.529 75 R N 1.776 122.265 120.500 -0.018 0.000 2.103 75 R HA -0.117 4.222 4.340 -0.000 0.000 0.242 75 R C 1.368 177.655 176.300 -0.020 0.000 1.142 75 R CA 2.386 58.476 56.100 -0.017 0.000 0.960 75 R CB -0.491 29.801 30.300 -0.014 0.000 0.858 75 R HN 0.916 nan 8.270 nan 0.000 0.439 76 D N -1.396 118.991 120.400 -0.021 0.000 2.398 76 D HA -0.017 4.622 4.640 -0.000 0.000 0.210 76 D C -0.135 176.147 176.300 -0.030 0.000 1.094 76 D CA 0.101 54.086 54.000 -0.025 0.000 0.839 76 D CB 0.255 41.042 40.800 -0.021 0.000 0.963 76 D HN 0.323 nan 8.370 nan 0.000 0.506 77 D N 0.534 120.916 120.400 -0.030 0.000 2.368 77 D HA 0.164 4.804 4.640 -0.000 0.000 0.218 77 D C 0.142 176.417 176.300 -0.042 0.000 1.112 77 D CA -0.458 53.522 54.000 -0.033 0.000 0.834 77 D CB 0.306 41.090 40.800 -0.027 0.000 0.953 77 D HN 0.373 nan 8.370 nan 0.000 0.505 78 I N 0.370 120.912 120.570 -0.046 0.000 2.611 78 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 78 I C -1.898 174.187 176.117 -0.053 0.000 1.184 78 I CA -0.818 60.449 61.300 -0.055 0.000 1.054 78 I CB 1.683 39.650 38.000 -0.055 0.000 1.257 78 I HN -0.253 nan 8.210 nan 0.000 0.435 79 V N 7.074 126.943 119.914 -0.075 0.000 2.735 79 V HA 0.411 4.531 4.120 -0.000 0.000 0.310 79 V C -1.127 174.932 176.094 -0.057 0.000 1.061 79 V CA -0.749 61.509 62.300 -0.070 0.000 0.913 79 V CB 1.922 33.677 31.823 -0.113 0.000 1.005 79 V HN 0.561 nan 8.190 nan 0.000 0.428 80 Y N 3.742 123.933 120.300 -0.182 0.000 2.328 80 Y HA 0.646 5.195 4.550 -0.001 0.000 0.337 80 Y C -0.320 175.437 175.900 -0.239 0.000 1.008 80 Y CA -1.413 56.571 58.100 -0.193 0.000 1.129 80 Y CB 1.715 40.111 38.460 -0.106 0.000 1.185 80 Y HN 0.367 nan 8.280 nan 0.000 0.476 81 V N 9.894 129.464 119.914 -0.574 0.000 2.277 81 V HA 0.321 4.441 4.120 -0.000 0.000 0.269 81 V C -2.068 173.492 176.094 -0.890 0.000 1.036 81 V CA -1.665 60.160 62.300 -0.791 0.000 0.821 81 V CB 0.556 31.802 31.823 -0.961 0.000 1.052 81 V HN 0.665 nan 8.190 nan 0.000 0.462 82 P HA 0.154 nan 4.420 nan 0.000 0.279 82 P C -0.185 177.047 177.300 -0.112 0.000 1.282 82 P CA -0.525 62.175 63.100 -0.667 0.000 0.788 82 P CB 0.979 32.416 31.700 -0.439 0.000 1.139 83 E N 1.376 121.557 120.200 -0.032 0.000 2.366 83 E HA 0.045 4.395 4.350 -0.000 0.000 0.266 83 E C -1.624 174.811 176.600 -0.276 0.000 1.015 83 E CA -1.757 54.615 56.400 -0.046 0.000 0.906 83 E CB 0.140 29.858 29.700 0.030 0.000 0.979 83 E HN 0.224 nan 8.360 nan 0.000 0.443 84 P HA -0.005 nan 4.420 nan 0.000 0.220 84 P C 0.766 177.488 177.300 -0.963 0.000 1.778 84 P CA -0.164 62.541 63.100 -0.659 0.000 0.912 84 P CB 0.174 31.484 31.700 -0.649 0.000 1.861 85 M N 0.205 119.399 119.600 -0.675 0.000 2.144 85 M HA -0.120 4.359 4.480 -0.000 0.000 0.260 85 M C 1.590 177.805 176.300 -0.142 0.000 1.067 85 M CA 1.920 57.025 55.300 -0.324 0.000 1.095 85 M CB -1.863 30.685 32.600 -0.088 0.000 1.365 85 M HN 0.097 nan 8.290 nan 0.000 0.406 86 T N -0.845 113.612 114.554 -0.162 0.000 2.746 86 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 86 T C 1.641 176.296 174.700 -0.076 0.000 1.039 86 T CA 1.347 63.391 62.100 -0.094 0.000 1.142 86 T CB -0.476 68.334 68.868 -0.097 0.000 0.866 86 T HN 0.367 nan 8.240 nan 0.000 0.444 87 Y N 0.410 120.564 120.300 -0.242 0.000 2.163 87 Y HA -0.138 4.412 4.550 -0.001 0.000 0.288 87 Y C 1.969 177.873 175.900 0.007 0.000 1.136 87 Y CA 1.205 59.200 58.100 -0.175 0.000 1.147 87 Y CB -0.254 38.036 38.460 -0.283 0.000 0.987 87 Y HN 0.225 nan 8.280 nan 0.000 0.509 88 W N 0.317 121.625 121.300 0.014 0.000 2.425 88 W HA -0.019 4.639 4.660 -0.002 0.000 0.277 88 W C 2.217 178.688 176.519 -0.080 0.000 1.231 88 W CA 0.958 58.281 57.345 -0.036 0.000 1.248 88 W CB -0.771 28.694 29.460 0.007 0.000 1.117 88 W HN 0.148 nan 8.180 nan 0.000 0.568 89 R N -1.225 119.352 120.500 0.128 0.000 2.175 89 R HA 0.075 4.415 4.340 -0.000 0.000 0.202 89 R C 1.665 177.954 176.300 -0.019 0.000 1.018 89 R CA 0.981 57.114 56.100 0.056 0.000 1.029 89 R CB 0.103 30.436 30.300 0.053 0.000 0.959 89 R HN 0.016 nan 8.270 nan 0.000 0.480 90 V N -0.300 119.573 119.914 -0.069 0.000 3.279 90 V HA 0.012 4.132 4.120 -0.000 0.000 0.213 90 V C 1.870 177.861 176.094 -0.172 0.000 1.335 90 V CA 0.130 62.372 62.300 -0.096 0.000 1.317 90 V CB -0.219 31.564 31.823 -0.066 0.000 1.209 90 V HN 0.053 nan 8.190 nan 0.000 0.525 91 L N 1.342 122.424 121.223 -0.235 0.000 1.994 91 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 91 L C 2.538 179.063 176.870 -0.574 0.000 1.071 91 L CA 2.289 56.944 54.840 -0.308 0.000 0.745 91 L CB -1.145 40.823 42.059 -0.151 0.000 0.892 91 L HN 0.521 nan 8.230 nan 0.000 0.431 92 G N -1.066 107.007 108.800 -1.212 0.000 2.464 92 G HA2 0.352 4.311 3.960 -0.000 0.000 0.217 92 G HA3 0.352 4.311 3.960 -0.000 0.000 0.217 92 G C 0.444 175.125 174.900 -0.365 0.000 1.138 92 G CA 0.735 45.217 45.100 -1.029 0.000 0.793 92 G HN 0.538 nan 8.290 nan 0.000 0.539 93 A N -1.398 121.259 122.820 -0.271 0.000 2.410 93 A HA 0.633 4.953 4.320 -0.000 0.000 0.300 93 A C -0.850 176.676 177.584 -0.097 0.000 1.077 93 A CA 0.017 51.977 52.037 -0.129 0.000 0.610 93 A CB 0.073 19.027 19.000 -0.076 0.000 1.371 93 A HN 0.496 nan 8.150 nan 0.000 0.510 94 S N 0.995 116.662 115.700 -0.055 0.000 2.422 94 S HA 0.489 4.959 4.470 -0.000 0.000 0.298 94 S C -0.370 174.223 174.600 -0.011 0.000 1.118 94 S CA 0.093 58.274 58.200 -0.033 0.000 1.083 94 S CB -0.208 62.977 63.200 -0.025 0.000 0.971 94 S HN 0.735 nan 8.310 nan 0.000 0.478 95 E N 2.889 123.093 120.200 0.006 0.000 2.210 95 E HA -0.154 4.196 4.350 -0.000 0.000 0.201 95 E C 0.859 177.475 176.600 0.027 0.000 1.339 95 E CA 0.943 57.360 56.400 0.029 0.000 0.699 95 E CB -2.341 27.373 29.700 0.024 0.000 1.126 95 E HN 0.781 nan 8.360 nan 0.000 0.355 96 T N -0.156 114.412 114.554 0.023 0.000 2.684 96 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 96 T C 2.086 176.766 174.700 -0.033 0.000 1.036 96 T CA 1.519 63.605 62.100 -0.022 0.000 1.148 96 T CB -0.042 68.796 68.868 -0.051 0.000 0.863 96 T HN 0.374 nan 8.240 nan 0.000 0.436 97 I N 1.581 122.157 120.570 0.011 0.000 2.163 97 I HA -0.234 3.935 4.170 -0.000 0.000 0.243 97 I C 2.991 179.245 176.117 0.229 0.000 1.085 97 I CA 1.263 62.620 61.300 0.095 0.000 1.347 97 I CB -0.666 37.421 38.000 0.144 0.000 1.044 97 I HN 0.201 nan 8.210 nan 0.000 0.408 98 A N 1.267 124.180 122.820 0.155 0.000 1.873 98 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 98 A C 2.096 179.754 177.584 0.123 0.000 1.193 98 A CA 2.662 54.786 52.037 0.146 0.000 0.629 98 A CB -1.066 17.977 19.000 0.071 0.000 0.826 98 A HN 0.542 nan 8.150 nan 0.000 0.447 99 N N 0.073 118.803 118.700 0.051 0.000 2.149 99 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 99 N C 1.430 176.919 175.510 -0.035 0.000 1.019 99 N CA 1.979 55.035 53.050 0.010 0.000 0.857 99 N CB -0.431 38.050 38.487 -0.009 0.000 0.997 99 N HN 0.563 nan 8.380 nan 0.000 0.426 100 I N -0.888 119.615 120.570 -0.113 0.000 2.252 100 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 100 I C 1.338 177.212 176.117 -0.405 0.000 1.102 100 I CA 0.837 61.955 61.300 -0.303 0.000 1.385 100 I CB -0.251 37.451 38.000 -0.497 0.000 1.064 100 I HN 0.057 nan 8.210 nan 0.000 0.414 101 F N 0.668 120.607 119.950 -0.018 0.000 2.206 101 F HA -0.154 4.374 4.527 0.003 0.000 0.298 101 F C 2.665 178.483 175.800 0.031 0.000 1.090 101 F CA 1.301 59.302 58.000 0.001 0.000 1.323 101 F CB -1.190 37.797 39.000 -0.021 0.000 1.028 101 F HN -0.032 nan 8.300 nan 0.000 0.492 102 T N -0.752 113.890 114.554 0.145 0.000 2.622 102 T HA -0.199 4.150 4.350 -0.000 0.000 0.266 102 T C 2.034 176.797 174.700 0.105 0.000 1.047 102 T CA 2.180 64.350 62.100 0.117 0.000 1.159 102 T CB -0.792 68.121 68.868 0.074 0.000 0.863 102 T HN 0.235 nan 8.240 nan 0.000 0.422 103 T N 1.854 116.431 114.554 0.039 0.000 2.624 103 T HA -0.232 4.117 4.350 -0.000 0.000 0.268 103 T C 2.100 176.812 174.700 0.020 0.000 1.041 103 T CA 1.816 63.925 62.100 0.014 0.000 1.159 103 T CB -0.498 68.355 68.868 -0.026 0.000 0.863 103 T HN 0.303 nan 8.240 nan 0.000 0.434 104 Q N 0.368 120.170 119.800 0.003 0.000 2.096 104 Q HA -0.185 4.154 4.340 -0.000 0.000 0.204 104 Q C 2.080 178.126 176.000 0.077 0.000 0.982 104 Q CA 1.759 57.574 55.803 0.019 0.000 0.850 104 Q CB -0.489 28.250 28.738 0.002 0.000 0.901 104 Q HN 0.749 nan 8.270 nan 0.000 0.422 105 H N -0.339 118.753 119.070 0.036 0.000 2.357 105 H HA -0.036 4.521 4.556 0.001 0.000 0.301 105 H C 1.711 177.052 175.328 0.022 0.000 1.082 105 H CA 1.335 57.406 56.048 0.039 0.000 1.342 105 H CB 0.301 30.095 29.762 0.054 0.000 1.389 105 H HN 0.153 nan 8.280 nan 0.000 0.511 106 R N 0.536 121.058 120.500 0.037 0.000 2.094 106 R HA -0.164 4.176 4.340 -0.000 0.000 0.239 106 R C 2.621 178.876 176.300 -0.075 0.000 1.137 106 R CA 1.240 57.326 56.100 -0.023 0.000 0.943 106 R CB -1.159 29.159 30.300 0.030 0.000 0.850 106 R HN 0.335 nan 8.270 nan 0.000 0.433 107 L N 1.834 123.031 121.223 -0.044 0.000 2.042 107 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 107 L C 1.498 178.327 176.870 -0.068 0.000 1.076 107 L CA 1.979 56.793 54.840 -0.043 0.000 0.749 107 L CB -0.614 41.431 42.059 -0.023 0.000 0.893 107 L HN 0.043 nan 8.230 nan 0.000 0.432 108 D N -0.759 119.587 120.400 -0.090 0.000 2.123 108 D HA -0.185 4.455 4.640 -0.000 0.000 0.196 108 D C 2.175 178.391 176.300 -0.140 0.000 0.992 108 D CA 1.040 54.979 54.000 -0.102 0.000 0.833 108 D CB -0.149 40.596 40.800 -0.092 0.000 0.954 108 D HN 0.425 nan 8.370 nan 0.000 0.455 109 Q N -0.571 119.095 119.800 -0.225 0.000 2.297 109 Q HA 0.042 4.382 4.340 -0.000 0.000 0.204 109 Q C 1.457 177.394 176.000 -0.105 0.000 0.962 109 Q CA 1.054 56.735 55.803 -0.202 0.000 0.879 109 Q CB 0.041 28.614 28.738 -0.274 0.000 0.947 109 Q HN 0.414 nan 8.270 nan 0.000 0.462 110 G N 0.975 109.726 108.800 -0.082 0.000 2.136 110 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.242 110 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.242 110 G C 0.524 175.401 174.900 -0.038 0.000 0.989 110 G CA 0.572 45.642 45.100 -0.049 0.000 0.682 110 G HN 0.464 nan 8.290 nan 0.000 0.522 111 E N -0.582 119.592 120.200 -0.043 0.000 2.442 111 E HA 0.304 4.653 4.350 -0.000 0.000 0.195 111 E C 1.288 177.881 176.600 -0.012 0.000 1.030 111 E CA 0.954 57.340 56.400 -0.023 0.000 0.869 111 E CB 0.273 29.962 29.700 -0.017 0.000 0.857 111 E HN 0.901 nan 8.360 nan 0.000 0.505 112 I N -2.811 117.750 120.570 -0.015 0.000 2.994 112 I HA 0.402 4.571 4.170 -0.000 0.000 0.306 112 I C -0.151 175.961 176.117 -0.009 0.000 1.195 112 I CA -1.328 59.967 61.300 -0.007 0.000 1.001 112 I CB 2.082 40.080 38.000 -0.002 0.000 1.244 112 I HN -0.236 nan 8.210 nan 0.000 0.437 113 S N 2.414 118.112 115.700 -0.004 0.000 2.669 113 S HA 0.672 5.142 4.470 -0.000 0.000 0.270 113 S C 1.194 175.794 174.600 0.000 0.000 1.225 113 S CA -0.139 58.060 58.200 -0.003 0.000 0.991 113 S CB 1.580 64.780 63.200 0.001 0.000 0.987 113 S HN 1.062 nan 8.310 nan 0.000 0.552 114 A N 1.225 124.047 122.820 0.003 0.000 1.940 114 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 114 A C 2.152 179.745 177.584 0.015 0.000 1.176 114 A CA 1.891 53.933 52.037 0.009 0.000 0.631 114 A CB -1.854 17.154 19.000 0.013 0.000 0.814 114 A HN 1.141 nan 8.150 nan 0.000 0.446 115 G N -0.048 108.760 108.800 0.013 0.000 2.421 115 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 115 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 115 G C 1.117 176.025 174.900 0.012 0.000 1.171 115 G CA 1.197 46.306 45.100 0.014 0.000 0.775 115 G HN 0.481 nan 8.290 nan 0.000 0.543 116 D N 1.381 121.786 120.400 0.009 0.000 2.103 116 D HA -0.127 4.513 4.640 -0.000 0.000 0.190 116 D C 2.856 179.162 176.300 0.009 0.000 0.997 116 D CA 1.484 55.489 54.000 0.008 0.000 0.833 116 D CB -0.855 39.948 40.800 0.005 0.000 0.961 116 D HN 0.294 nan 8.370 nan 0.000 0.447 117 A N 1.387 124.212 122.820 0.007 0.000 1.869 117 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 117 A C 2.387 179.981 177.584 0.016 0.000 1.203 117 A CA 3.264 55.305 52.037 0.007 0.000 0.638 117 A CB -1.112 17.891 19.000 0.004 0.000 0.831 117 A HN 0.287 nan 8.150 nan 0.000 0.450 118 A N -0.541 122.294 122.820 0.026 0.000 1.933 118 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 118 A C 2.259 179.866 177.584 0.038 0.000 1.175 118 A CA 2.229 54.289 52.037 0.039 0.000 0.628 118 A CB -1.214 17.811 19.000 0.041 0.000 0.814 118 A HN 0.875 nan 8.150 nan 0.000 0.444 119 V N -1.112 118.817 119.914 0.026 0.000 2.287 119 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 119 V C 2.356 178.468 176.094 0.031 0.000 1.053 119 V CA 2.007 64.322 62.300 0.025 0.000 1.027 119 V CB -1.541 30.292 31.823 0.016 0.000 0.646 119 V HN 0.275 nan 8.190 nan 0.000 0.447 120 V N -0.402 119.524 119.914 0.021 0.000 2.270 120 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 120 V C 2.678 178.779 176.094 0.012 0.000 1.043 120 V CA 2.254 64.561 62.300 0.011 0.000 1.014 120 V CB -0.638 31.184 31.823 -0.002 0.000 0.645 120 V HN 0.372 nan 8.190 nan 0.000 0.447 121 M N -0.060 119.548 119.600 0.014 0.000 2.108 121 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 121 M C 2.296 178.645 176.300 0.081 0.000 1.066 121 M CA 2.101 57.410 55.300 0.014 0.000 1.107 121 M CB -1.885 30.731 32.600 0.026 0.000 1.356 121 M HN 0.420 nan 8.290 nan 0.000 0.406 122 T N 0.151 114.790 114.554 0.142 0.000 2.684 122 T HA -0.127 4.222 4.350 -0.000 0.000 0.267 122 T C 2.176 177.031 174.700 0.258 0.000 1.036 122 T CA 1.993 64.261 62.100 0.280 0.000 1.148 122 T CB -0.349 68.614 68.868 0.159 0.000 0.863 122 T HN 0.345 nan 8.240 nan 0.000 0.436 123 S N 0.420 116.199 115.700 0.132 0.000 2.383 123 S HA 0.022 4.492 4.470 -0.000 0.000 0.227 123 S C 2.357 176.995 174.600 0.063 0.000 1.026 123 S CA 0.971 59.229 58.200 0.097 0.000 0.981 123 S CB -0.404 62.828 63.200 0.054 0.000 0.818 123 S HN 0.549 nan 8.310 nan 0.000 0.472 124 A N 0.610 123.444 122.820 0.022 0.000 1.929 124 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 124 A C 2.127 179.665 177.584 -0.076 0.000 1.176 124 A CA 0.943 52.957 52.037 -0.038 0.000 0.628 124 A CB -0.442 18.511 19.000 -0.078 0.000 0.816 124 A HN 0.397 nan 8.150 nan 0.000 0.444 125 Q N -0.334 119.424 119.800 -0.071 0.000 2.167 125 Q HA -0.068 4.271 4.340 -0.000 0.000 0.202 125 Q C 2.104 178.003 176.000 -0.168 0.000 0.970 125 Q CA 0.802 56.497 55.803 -0.181 0.000 0.855 125 Q CB -0.351 28.201 28.738 -0.310 0.000 0.911 125 Q HN 0.619 nan 8.270 nan 0.000 0.438 126 I N 0.548 121.117 120.570 -0.002 0.000 2.142 126 I HA -0.252 3.918 4.170 -0.000 0.000 0.240 126 I C 2.035 178.199 176.117 0.078 0.000 1.078 126 I CA 1.516 62.868 61.300 0.088 0.000 1.343 126 I CB -1.239 36.867 38.000 0.177 0.000 1.046 126 I HN 0.185 nan 8.210 nan 0.000 0.405 127 T N 1.207 115.816 114.554 0.091 0.000 2.720 127 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 127 T C 1.978 176.799 174.700 0.201 0.000 1.037 127 T CA 1.280 63.488 62.100 0.179 0.000 1.144 127 T CB -0.129 68.802 68.868 0.105 0.000 0.864 127 T HN 0.148 nan 8.240 nan 0.000 0.444 128 M N 0.951 120.539 119.600 -0.021 0.000 2.108 128 M HA -0.020 4.459 4.480 -0.000 0.000 0.261 128 M C 2.712 179.044 176.300 0.052 0.000 1.066 128 M CA 1.608 56.807 55.300 -0.169 0.000 1.107 128 M CB -1.577 30.747 32.600 -0.460 0.000 1.356 128 M HN 0.403 nan 8.290 nan 0.000 0.406 129 G N -0.719 108.088 108.800 0.012 0.000 2.712 129 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.212 129 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.212 129 G C 1.483 176.375 174.900 -0.012 0.000 1.142 129 G CA 0.157 45.287 45.100 0.050 0.000 0.789 129 G HN 0.249 nan 8.290 nan 0.000 0.535 130 M N 2.200 121.785 119.600 -0.024 0.000 2.151 130 M HA -0.074 4.406 4.480 -0.000 0.000 0.256 130 M C -0.587 175.580 176.300 -0.222 0.000 1.072 130 M CA 1.557 56.796 55.300 -0.102 0.000 1.090 130 M CB -1.692 30.849 32.600 -0.098 0.000 1.294 130 M HN 0.063 nan 8.290 nan 0.000 0.415 131 P HA -0.152 nan 4.420 nan 0.000 0.216 131 P C 1.182 178.516 177.300 0.057 0.000 1.150 131 P CA 1.582 64.475 63.100 -0.344 0.000 0.837 131 P CB -0.532 30.849 31.700 -0.531 0.000 0.786 132 Y N -0.140 120.245 120.300 0.142 0.000 2.263 132 Y HA 0.036 4.586 4.550 -0.001 0.000 0.292 132 Y C 2.647 178.580 175.900 0.054 0.000 1.130 132 Y CA 0.496 58.675 58.100 0.132 0.000 1.179 132 Y CB -1.850 36.669 38.460 0.098 0.000 0.998 132 Y HN -0.088 nan 8.280 nan 0.000 0.532 133 A N -0.486 122.435 122.820 0.167 0.000 1.898 133 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 133 A C 2.478 180.110 177.584 0.080 0.000 1.181 133 A CA 1.685 53.780 52.037 0.097 0.000 0.620 133 A CB -1.206 17.839 19.000 0.076 0.000 0.819 133 A HN 0.284 nan 8.150 nan 0.000 0.442 134 V N -0.270 119.680 119.914 0.060 0.000 2.548 134 V HA -0.159 3.961 4.120 -0.000 0.000 0.249 134 V C 2.552 178.710 176.094 0.106 0.000 1.055 134 V CA 2.757 65.091 62.300 0.056 0.000 1.065 134 V CB -0.749 31.075 31.823 0.002 0.000 0.681 134 V HN 0.632 nan 8.190 nan 0.000 0.462 135 T N -0.327 114.330 114.554 0.172 0.000 2.708 135 T HA -0.211 4.139 4.350 -0.000 0.000 0.266 135 T C 1.786 176.596 174.700 0.183 0.000 1.037 135 T CA 1.768 64.005 62.100 0.227 0.000 1.146 135 T CB -0.432 68.642 68.868 0.344 0.000 0.865 135 T HN 0.653 nan 8.240 nan 0.000 0.435 136 D N 1.075 121.557 120.400 0.136 0.000 2.117 136 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 136 D C 2.298 178.654 176.300 0.092 0.000 0.987 136 D CA 1.241 55.292 54.000 0.084 0.000 0.829 136 D CB -0.049 40.750 40.800 -0.001 0.000 0.961 136 D HN 0.383 nan 8.370 nan 0.000 0.460 137 A N 0.695 123.566 122.820 0.085 0.000 1.969 137 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 137 A C 2.499 180.139 177.584 0.092 0.000 1.169 137 A CA 1.840 53.922 52.037 0.076 0.000 0.635 137 A CB -0.674 18.363 19.000 0.061 0.000 0.810 137 A HN 0.305 nan 8.150 nan 0.000 0.445 138 V N -3.129 116.852 119.914 0.112 0.000 2.719 138 V HA -0.029 4.090 4.120 -0.000 0.000 0.252 138 V C 2.102 178.314 176.094 0.197 0.000 1.065 138 V CA 1.476 63.856 62.300 0.133 0.000 1.086 138 V CB -0.630 31.267 31.823 0.125 0.000 0.700 138 V HN 0.269 nan 8.190 nan 0.000 0.467 139 L N 1.498 122.836 121.223 0.192 0.000 2.095 139 L HA 0.316 4.656 4.340 -0.000 0.000 0.204 139 L C 2.721 179.729 176.870 0.230 0.000 1.080 139 L CA 1.888 56.866 54.840 0.230 0.000 0.759 139 L CB -1.308 40.878 42.059 0.211 0.000 0.914 139 L HN 0.314 nan 8.230 nan 0.000 0.439 140 A N 0.658 123.572 122.820 0.157 0.000 1.906 140 A HA -0.267 4.053 4.320 -0.000 0.000 0.222 140 A C 0.093 177.736 177.584 0.098 0.000 1.282 140 A CA 2.688 54.796 52.037 0.117 0.000 0.675 140 A CB -2.339 16.710 19.000 0.081 0.000 0.838 140 A HN 0.422 nan 8.150 nan 0.000 0.469 141 P HA -0.156 nan 4.420 nan 0.000 0.218 141 P C 1.026 178.264 177.300 -0.102 0.000 1.146 141 P CA 1.469 64.538 63.100 -0.052 0.000 0.813 141 P CB -0.235 31.382 31.700 -0.140 0.000 0.778 142 H N -1.827 117.280 119.070 0.062 0.000 2.544 142 H HA 0.080 4.636 4.556 -0.000 0.000 0.269 142 H C 0.724 176.096 175.328 0.074 0.000 0.970 142 H CA 0.346 56.432 56.048 0.063 0.000 1.219 142 H CB 0.181 29.982 29.762 0.065 0.000 1.421 142 H HN 0.097 nan 8.280 nan 0.000 0.555 143 I N 1.539 122.218 120.570 0.182 0.000 2.371 143 I HA 0.177 4.346 4.170 -0.000 0.000 0.290 143 I C 1.335 177.525 176.117 0.122 0.000 1.028 143 I CA -0.088 61.302 61.300 0.151 0.000 1.345 143 I CB 0.815 38.903 38.000 0.146 0.000 1.407 143 I HN 0.019 nan 8.210 nan 0.000 0.501 144 G N 4.254 113.133 108.800 0.131 0.000 2.736 144 G HA2 0.606 4.566 3.960 -0.000 0.000 0.229 144 G HA3 0.606 4.566 3.960 -0.000 0.000 0.229 144 G C 0.183 175.162 174.900 0.132 0.000 1.380 144 G CA -0.501 44.679 45.100 0.132 0.000 1.040 144 G HN 0.728 nan 8.290 nan 0.000 0.568 145 G N -1.184 107.712 108.800 0.161 0.000 2.634 145 G HA2 0.426 4.386 3.960 -0.000 0.000 0.255 145 G HA3 0.426 4.386 3.960 -0.000 0.000 0.255 145 G C -0.302 174.658 174.900 0.100 0.000 1.205 145 G CA -0.385 44.800 45.100 0.143 0.000 0.884 145 G HN 0.510 nan 8.290 nan 0.000 0.549 146 E N 0.003 120.247 120.200 0.072 0.000 2.290 146 E HA 0.348 4.698 4.350 -0.000 0.000 0.277 146 E C 0.952 177.522 176.600 -0.049 0.000 1.035 146 E CA -0.082 56.327 56.400 0.016 0.000 0.873 146 E CB 1.375 31.110 29.700 0.058 0.000 1.029 146 E HN 0.485 nan 8.360 nan 0.000 0.419 147 A N 3.694 126.392 122.820 -0.202 0.000 2.028 147 A HA 0.481 4.801 4.320 -0.000 0.000 0.213 147 A C 0.854 178.389 177.584 -0.082 0.000 1.486 147 A CA 1.007 52.890 52.037 -0.257 0.000 0.597 147 A CB -0.229 18.503 19.000 -0.448 0.000 1.089 147 A HN 0.667 nan 8.150 nan 0.000 0.489 148 G N -2.094 106.656 108.800 -0.082 0.000 2.576 148 G HA2 0.513 4.473 3.960 -0.000 0.000 0.290 148 G HA3 0.513 4.473 3.960 -0.000 0.000 0.290 148 G C -0.372 174.497 174.900 -0.052 0.000 1.442 148 G CA 0.356 45.429 45.100 -0.045 0.000 0.792 148 G HN 1.177 nan 8.290 nan 0.000 0.491 155 P HA 0.293 nan 4.420 nan 0.000 0.271 155 P C 0.840 178.134 177.300 -0.010 0.000 1.216 155 P CA -0.266 62.825 63.100 -0.014 0.000 0.776 155 P CB 1.326 33.013 31.700 -0.022 0.000 0.881 156 A N 2.717 125.536 122.820 -0.001 0.000 2.015 156 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 156 A C 0.818 178.395 177.584 -0.012 0.000 1.163 156 A CA 1.083 53.119 52.037 -0.001 0.000 0.646 156 A CB -0.471 18.535 19.000 0.010 0.000 0.806 156 A HN 0.548 nan 8.150 nan 0.000 0.448 157 L N -1.951 119.262 121.223 -0.016 0.000 2.513 157 L HA 0.564 4.904 4.340 -0.000 0.000 0.261 157 L C -1.300 175.550 176.870 -0.034 0.000 0.945 157 L CA 0.105 54.927 54.840 -0.029 0.000 0.848 157 L CB 2.217 44.256 42.059 -0.033 0.000 1.334 157 L HN -0.082 nan 8.230 nan 0.000 0.407 158 T N 5.488 120.013 114.554 -0.049 0.000 2.841 158 T HA 0.623 4.973 4.350 -0.000 0.000 0.285 158 T C -0.812 173.834 174.700 -0.089 0.000 0.991 158 T CA -0.282 61.785 62.100 -0.055 0.000 0.966 158 T CB 1.076 69.912 68.868 -0.053 0.000 0.962 158 T HN 0.470 nan 8.240 nan 0.000 0.438 159 L N 4.543 125.700 121.223 -0.111 0.000 2.305 159 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 159 L C -0.673 176.072 176.870 -0.209 0.000 1.013 159 L CA -1.023 53.674 54.840 -0.238 0.000 0.819 159 L CB 1.200 43.027 42.059 -0.387 0.000 1.227 159 L HN 0.449 nan 8.230 nan 0.000 0.417 160 I N 3.903 124.365 120.570 -0.180 0.000 2.328 160 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 160 I C -0.148 175.981 176.117 0.020 0.000 1.012 160 I CA -0.268 61.015 61.300 -0.029 0.000 1.195 160 I CB 0.669 38.661 38.000 -0.013 0.000 1.350 160 I HN 0.267 nan 8.210 nan 0.000 0.464 161 F N 3.571 123.458 119.950 -0.106 0.000 2.377 161 F HA 0.285 4.812 4.527 -0.001 0.000 0.328 161 F C 1.129 177.015 175.800 0.143 0.000 1.094 161 F CA -0.774 57.188 58.000 -0.062 0.000 1.093 161 F CB 0.701 39.602 39.000 -0.166 0.000 1.214 161 F HN 0.368 nan 8.300 nan 0.000 0.518 162 D N 3.524 124.125 120.400 0.336 0.000 2.468 162 D HA 0.290 4.929 4.640 -0.000 0.000 0.218 162 D C -0.113 176.347 176.300 0.267 0.000 1.155 162 D CA 0.142 54.341 54.000 0.331 0.000 0.924 162 D CB -0.018 40.944 40.800 0.271 0.000 1.029 162 D HN 0.573 nan 8.370 nan 0.000 0.515 163 R N 1.000 121.644 120.500 0.241 0.000 3.976 163 R HA -0.177 4.162 4.340 -0.000 0.000 0.448 163 R C -0.441 175.876 176.300 0.028 0.000 0.289 163 R CA -0.016 56.152 56.100 0.113 0.000 1.411 163 R CB -0.587 29.693 30.300 -0.033 0.000 1.199 163 R HN 0.622 nan 8.270 nan 0.000 0.493 164 H N 1.547 120.511 119.070 -0.176 0.000 2.616 164 H HA 0.268 4.824 4.556 -0.001 0.000 0.353 164 H C -1.899 173.197 175.328 -0.387 0.000 1.170 164 H CA -2.169 53.666 56.048 -0.356 0.000 1.212 164 H CB 2.085 31.588 29.762 -0.432 0.000 1.653 164 H HN 0.194 nan 8.280 nan 0.000 0.537 165 P HA -0.181 nan 4.420 nan 0.000 0.217 165 P C 1.665 179.026 177.300 0.102 0.000 1.151 165 P CA 1.996 65.006 63.100 -0.150 0.000 0.849 165 P CB -0.138 31.411 31.700 -0.251 0.000 0.787 166 I N -4.317 116.453 120.570 0.334 0.000 2.700 166 I HA -0.131 4.039 4.170 -0.000 0.000 0.261 166 I C 1.902 178.097 176.117 0.130 0.000 1.219 166 I CA 1.322 62.720 61.300 0.163 0.000 1.463 166 I CB -0.996 37.032 38.000 0.047 0.000 1.092 166 I HN -0.171 nan 8.210 nan 0.000 0.452 167 A N 1.903 124.825 122.820 0.171 0.000 1.877 167 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 167 A C 2.587 180.357 177.584 0.311 0.000 1.186 167 A CA 2.007 54.221 52.037 0.294 0.000 0.620 167 A CB -0.905 18.285 19.000 0.318 0.000 0.822 167 A HN 0.574 nan 8.150 nan 0.000 0.443 168 A N -0.862 122.112 122.820 0.257 0.000 1.970 168 A HA 0.211 4.531 4.320 -0.000 0.000 0.216 168 A C 1.864 179.411 177.584 -0.061 0.000 1.170 168 A CA 1.089 53.219 52.037 0.154 0.000 0.645 168 A CB -0.378 18.786 19.000 0.273 0.000 0.816 168 A HN 0.426 nan 8.150 nan 0.000 0.447 169 L N -1.181 120.029 121.223 -0.022 0.000 2.611 169 L HA 0.224 4.563 4.340 -0.000 0.000 0.229 169 L C 1.442 178.332 176.870 0.033 0.000 1.137 169 L CA 0.143 54.944 54.840 -0.065 0.000 0.901 169 L CB 0.456 42.550 42.059 0.060 0.000 1.098 169 L HN 0.500 nan 8.230 nan 0.000 0.456 170 L N -3.506 117.737 121.223 0.033 0.000 1.665 170 L HA 0.071 4.410 4.340 -0.000 0.000 0.152 170 L C 1.830 178.687 176.870 -0.021 0.000 1.320 170 L CA 0.828 55.689 54.840 0.035 0.000 1.147 170 L CB -0.355 41.705 42.059 0.002 0.000 2.398 170 L HN -0.055 nan 8.230 nan 0.000 0.483 171 C N 0.106 119.348 119.300 -0.096 0.000 2.442 171 C HA -0.082 4.378 4.460 -0.000 0.000 0.279 171 C C 2.441 177.295 174.990 -0.228 0.000 1.237 171 C CA 1.322 60.165 59.018 -0.290 0.000 1.722 171 C CB -1.221 26.166 27.740 -0.590 0.000 2.056 171 C HN 0.638 nan 8.230 nan 0.000 0.469 172 Y N 1.501 121.799 120.300 -0.003 0.000 2.114 172 Y HA -0.084 4.466 4.550 -0.001 0.000 0.284 172 Y C 0.123 176.025 175.900 0.004 0.000 1.143 172 Y CA 1.999 60.111 58.100 0.020 0.000 1.135 172 Y CB -2.059 36.408 38.460 0.012 0.000 0.980 172 Y HN 0.274 nan 8.280 nan 0.000 0.499 173 P HA -0.256 nan 4.420 nan 0.000 0.214 173 P C 1.450 178.840 177.300 0.151 0.000 1.163 173 P CA 2.532 65.713 63.100 0.135 0.000 0.889 173 P CB -0.215 31.584 31.700 0.165 0.000 0.790 174 A N -0.184 122.701 122.820 0.108 0.000 1.908 174 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 174 A C 2.333 179.958 177.584 0.069 0.000 1.181 174 A CA 2.335 54.440 52.037 0.113 0.000 0.627 174 A CB -1.634 17.374 19.000 0.013 0.000 0.818 174 A HN 0.217 nan 8.150 nan 0.000 0.445 175 A N -0.907 121.900 122.820 -0.023 0.000 1.968 175 A HA -0.082 4.237 4.320 -0.000 0.000 0.217 175 A C 2.160 179.739 177.584 -0.007 0.000 1.169 175 A CA 1.202 53.206 52.037 -0.055 0.000 0.638 175 A CB -0.358 18.574 19.000 -0.114 0.000 0.812 175 A HN 0.362 nan 8.150 nan 0.000 0.446 176 R N -1.468 119.061 120.500 0.048 0.000 2.115 176 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 176 R C 1.921 178.267 176.300 0.076 0.000 1.111 176 R CA 1.448 57.580 56.100 0.052 0.000 0.976 176 R CB -1.032 29.305 30.300 0.062 0.000 0.870 176 R HN 0.765 nan 8.270 nan 0.000 0.445 177 Y N 1.445 121.743 120.300 -0.003 0.000 2.224 177 Y HA -0.112 4.438 4.550 -0.000 0.000 0.289 177 Y C 1.934 177.809 175.900 -0.042 0.000 1.146 177 Y CA 1.235 59.327 58.100 -0.013 0.000 1.182 177 Y CB -0.455 38.002 38.460 -0.005 0.000 0.983 177 Y HN -0.087 nan 8.280 nan 0.000 0.524 178 L N -0.441 120.587 121.223 -0.325 0.000 2.201 178 L HA -0.191 4.148 4.340 -0.000 0.000 0.212 178 L C 2.022 178.749 176.870 -0.238 0.000 1.105 178 L CA 0.801 55.408 54.840 -0.387 0.000 0.775 178 L CB -0.435 41.481 42.059 -0.239 0.000 0.913 178 L HN 0.266 nan 8.230 nan 0.000 0.440 179 M N -0.657 118.863 119.600 -0.133 0.000 2.618 179 M HA 0.147 4.627 4.480 -0.000 0.000 0.240 179 M C 1.580 177.837 176.300 -0.071 0.000 1.123 179 M CA 0.847 56.100 55.300 -0.078 0.000 1.060 179 M CB -0.826 31.756 32.600 -0.030 0.000 1.535 179 M HN 0.395 nan 8.290 nan 0.000 0.507 180 G N 0.663 109.408 108.800 -0.093 0.000 2.148 180 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.254 180 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.254 180 G C 0.824 175.728 174.900 0.007 0.000 0.981 180 G CA 0.739 45.810 45.100 -0.048 0.000 0.670 180 G HN 0.565 nan 8.290 nan 0.000 0.528 181 S N -1.548 114.163 115.700 0.019 0.000 2.556 181 S HA 0.657 5.127 4.470 -0.000 0.000 0.216 181 S C 0.529 175.167 174.600 0.063 0.000 0.970 181 S CA 0.798 59.015 58.200 0.028 0.000 0.912 181 S CB 0.462 63.663 63.200 0.002 0.000 0.790 181 S HN 0.856 nan 8.310 nan 0.000 0.504 182 M N 2.307 121.975 119.600 0.114 0.000 2.531 182 M HA 0.421 4.901 4.480 -0.000 0.000 0.286 182 M C -0.931 175.480 176.300 0.184 0.000 1.232 182 M CA -0.356 55.030 55.300 0.143 0.000 0.877 182 M CB 2.216 34.921 32.600 0.175 0.000 1.726 182 M HN 0.203 nan 8.290 nan 0.000 0.463 183 T N 0.237 114.851 114.554 0.100 0.000 2.913 183 T HA 0.500 4.850 4.350 -0.000 0.000 0.287 183 T C -2.164 172.478 174.700 -0.098 0.000 1.008 183 T CA -1.458 60.668 62.100 0.043 0.000 1.067 183 T CB 0.780 69.646 68.868 -0.003 0.000 0.996 183 T HN 0.560 nan 8.240 nan 0.000 0.513 184 P HA -0.047 nan 4.420 nan 0.000 0.223 184 P C 1.112 178.223 177.300 -0.315 0.000 1.151 184 P CA 0.899 63.675 63.100 -0.539 0.000 0.787 184 P CB 0.173 31.432 31.700 -0.736 0.000 0.788 185 Q N 0.230 119.873 119.800 -0.262 0.000 2.083 185 Q HA 0.001 4.341 4.340 -0.000 0.000 0.198 185 Q C 2.462 178.400 176.000 -0.103 0.000 0.969 185 Q CA 1.886 57.585 55.803 -0.174 0.000 0.838 185 Q CB -1.255 27.470 28.738 -0.021 0.000 0.900 185 Q HN 0.185 nan 8.270 nan 0.000 0.436 186 A N 0.113 122.864 122.820 -0.115 0.000 1.898 186 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 186 A C 2.303 179.777 177.584 -0.183 0.000 1.181 186 A CA 1.413 53.335 52.037 -0.193 0.000 0.620 186 A CB -0.845 18.075 19.000 -0.134 0.000 0.819 186 A HN 0.215 nan 8.150 nan 0.000 0.442 187 V N 0.220 120.128 119.914 -0.010 0.000 2.282 187 V HA -0.298 3.822 4.120 -0.000 0.000 0.249 187 V C 2.540 178.652 176.094 0.029 0.000 1.057 187 V CA 2.123 64.505 62.300 0.137 0.000 1.032 187 V CB -0.838 31.080 31.823 0.158 0.000 0.645 187 V HN 0.575 nan 8.190 nan 0.000 0.447 188 L N -0.127 121.021 121.223 -0.125 0.000 2.141 188 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 188 L C 2.694 179.520 176.870 -0.072 0.000 1.094 188 L CA 1.192 55.927 54.840 -0.175 0.000 0.763 188 L CB -0.751 41.161 42.059 -0.244 0.000 0.908 188 L HN 0.359 nan 8.230 nan 0.000 0.437 189 A N 0.131 122.889 122.820 -0.104 0.000 1.902 189 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 189 A C 1.996 179.515 177.584 -0.108 0.000 1.181 189 A CA 1.538 53.488 52.037 -0.145 0.000 0.623 189 A CB -0.709 18.116 19.000 -0.292 0.000 0.818 189 A HN 0.277 nan 8.150 nan 0.000 0.443 190 F N -0.059 119.897 119.950 0.009 0.000 2.134 190 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 190 F C 2.502 178.307 175.800 0.008 0.000 1.097 190 F CA 1.126 59.138 58.000 0.020 0.000 1.264 190 F CB -0.969 38.052 39.000 0.034 0.000 1.001 190 F HN 0.020 nan 8.300 nan 0.000 0.479 191 V N -0.047 119.959 119.914 0.153 0.000 2.407 191 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 191 V C 2.557 178.676 176.094 0.043 0.000 1.055 191 V CA 1.715 64.050 62.300 0.057 0.000 1.049 191 V CB -1.413 30.380 31.823 -0.051 0.000 0.662 191 V HN 0.354 nan 8.190 nan 0.000 0.455 192 A N -0.611 122.228 122.820 0.032 0.000 2.067 192 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 192 A C 2.055 179.668 177.584 0.049 0.000 1.158 192 A CA 1.283 53.340 52.037 0.033 0.000 0.661 192 A CB -0.391 18.623 19.000 0.024 0.000 0.801 192 A HN 0.551 nan 8.150 nan 0.000 0.452 193 L N -0.397 120.873 121.223 0.079 0.000 2.567 193 L HA 0.218 4.558 4.340 -0.000 0.000 0.225 193 L C 0.161 177.084 176.870 0.089 0.000 1.119 193 L CA -0.340 54.554 54.840 0.090 0.000 0.871 193 L CB -0.217 41.920 42.059 0.130 0.000 1.036 193 L HN 0.240 nan 8.230 nan 0.000 0.459 194 I N 2.506 123.128 120.570 0.087 0.000 2.826 194 I HA -0.042 4.127 4.170 -0.000 0.000 0.295 194 I C -1.705 174.447 176.117 0.058 0.000 1.213 194 I CA -1.269 60.076 61.300 0.075 0.000 1.436 194 I CB 0.078 38.116 38.000 0.064 0.000 1.348 194 I HN -0.097 nan 8.210 nan 0.000 0.570 195 P HA 0.198 nan 4.420 nan 0.000 0.274 195 P C -2.502 174.822 177.300 0.040 0.000 1.231 195 P CA -1.656 61.469 63.100 0.042 0.000 0.790 195 P CB -0.298 31.422 31.700 0.034 0.000 0.951 196 P HA -0.030 nan 4.420 nan 0.000 0.260 196 P C -0.177 177.146 177.300 0.038 0.000 1.172 196 P CA 0.822 63.942 63.100 0.034 0.000 0.760 196 P CB -0.381 31.338 31.700 0.032 0.000 0.773 197 T N 5.239 119.813 114.554 0.032 0.000 2.754 197 T HA 0.122 4.471 4.350 -0.000 0.000 0.282 197 T C 0.773 175.498 174.700 0.042 0.000 0.923 197 T CA -0.130 61.989 62.100 0.030 0.000 1.164 197 T CB -0.432 68.432 68.868 -0.007 0.000 0.873 197 T HN 0.198 nan 8.240 nan 0.000 0.537 198 L N 5.690 126.952 121.223 0.065 0.000 2.483 198 L HA 0.206 4.546 4.340 -0.000 0.000 0.275 198 L C -1.706 175.224 176.870 0.099 0.000 1.220 198 L CA -1.958 52.934 54.840 0.086 0.000 0.833 198 L CB 0.020 42.146 42.059 0.111 0.000 1.102 198 L HN 0.338 nan 8.230 nan 0.000 0.490 199 P HA 0.049 nan 4.420 nan 0.000 0.268 199 P C 0.309 177.714 177.300 0.174 0.000 1.205 199 P CA 0.319 63.497 63.100 0.129 0.000 0.771 199 P CB 0.577 32.346 31.700 0.115 0.000 0.858 200 G N 1.548 110.499 108.800 0.251 0.000 2.272 200 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.280 200 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.280 200 G C -0.039 175.050 174.900 0.316 0.000 1.067 200 G CA -0.185 45.084 45.100 0.281 0.000 0.902 200 G HN 0.565 nan 8.290 nan 0.000 0.500 201 T N 1.734 116.481 114.554 0.322 0.000 2.891 201 T HA 0.352 4.702 4.350 -0.000 0.000 0.315 201 T C 0.251 175.149 174.700 0.329 0.000 1.054 201 T CA -0.475 61.800 62.100 0.291 0.000 0.958 201 T CB 0.247 69.174 68.868 0.099 0.000 1.008 201 T HN 0.375 nan 8.240 nan 0.000 0.521 202 N N 4.124 123.080 118.700 0.427 0.000 2.426 202 N HA 0.392 5.132 4.740 -0.000 0.000 0.257 202 N C -0.594 175.175 175.510 0.431 0.000 1.002 202 N CA -0.299 53.028 53.050 0.461 0.000 0.942 202 N CB 1.669 40.377 38.487 0.369 0.000 1.112 202 N HN 0.517 nan 8.380 nan 0.000 0.499 203 I N 1.876 122.659 120.570 0.354 0.000 2.433 203 I HA 0.280 4.450 4.170 -0.000 0.000 0.292 203 I C -0.230 176.077 176.117 0.316 0.000 1.001 203 I CA -1.020 60.446 61.300 0.277 0.000 1.119 203 I CB 2.046 40.095 38.000 0.080 0.000 1.289 203 I HN -0.014 nan 8.210 nan 0.000 0.438 204 V N 7.372 127.453 119.914 0.278 0.000 2.350 204 V HA 0.419 4.538 4.120 -0.000 0.000 0.276 204 V C 0.204 176.419 176.094 0.200 0.000 1.028 204 V CA -0.390 62.057 62.300 0.244 0.000 0.860 204 V CB 1.304 33.232 31.823 0.176 0.000 0.990 204 V HN 0.487 nan 8.190 nan 0.000 0.453 205 L N 3.697 125.028 121.223 0.180 0.000 2.331 205 L HA 0.886 5.226 4.340 -0.000 0.000 0.268 205 L C 0.719 177.694 176.870 0.175 0.000 1.015 205 L CA -0.593 54.334 54.840 0.145 0.000 0.807 205 L CB 1.563 43.709 42.059 0.145 0.000 1.293 205 L HN 0.685 nan 8.230 nan 0.000 0.451 206 G N -0.199 108.710 108.800 0.181 0.000 2.452 206 G HA2 0.673 4.632 3.960 -0.000 0.000 0.324 206 G HA3 0.673 4.632 3.960 -0.000 0.000 0.324 206 G C -1.334 173.670 174.900 0.173 0.000 1.214 206 G CA -0.483 44.804 45.100 0.312 0.000 0.947 206 G HN 0.709 nan 8.290 nan 0.000 0.478 207 A N 1.063 123.983 122.820 0.166 0.000 2.288 207 A HA 0.776 5.096 4.320 -0.000 0.000 0.320 207 A C -1.048 176.592 177.584 0.092 0.000 1.217 207 A CA -0.554 51.541 52.037 0.096 0.000 0.840 207 A CB 1.294 20.331 19.000 0.062 0.000 1.179 207 A HN 1.303 nan 8.150 nan 0.000 0.504 208 L N 4.265 125.521 121.223 0.055 0.000 2.661 208 L HA 0.485 4.825 4.340 -0.000 0.000 0.263 208 L C -2.756 174.145 176.870 0.052 0.000 0.956 208 L CA -1.067 53.791 54.840 0.029 0.000 0.918 208 L CB 1.794 43.804 42.059 -0.082 0.000 1.280 208 L HN 0.436 nan 8.230 nan 0.000 0.416 209 P HA -0.042 nan 4.420 nan 0.000 0.261 209 P C 0.618 177.966 177.300 0.079 0.000 1.158 209 P CA 0.452 63.584 63.100 0.054 0.000 0.758 209 P CB 0.616 32.340 31.700 0.040 0.000 0.763 210 E N 2.507 122.751 120.200 0.073 0.000 2.097 210 E HA -0.315 4.034 4.350 -0.000 0.000 0.196 210 E C 0.938 177.580 176.600 0.070 0.000 1.000 210 E CA 1.707 58.152 56.400 0.075 0.000 0.804 210 E CB -0.093 29.625 29.700 0.029 0.000 0.740 210 E HN 0.384 nan 8.360 nan 0.000 0.454 211 D N -0.039 120.391 120.400 0.049 0.000 2.104 211 D HA -0.152 4.487 4.640 -0.000 0.000 0.194 211 D C 2.070 178.404 176.300 0.056 0.000 0.994 211 D CA 0.767 54.792 54.000 0.041 0.000 0.830 211 D CB -0.192 40.625 40.800 0.028 0.000 0.959 211 D HN 0.104 nan 8.370 nan 0.000 0.452 212 R N -0.113 120.423 120.500 0.061 0.000 2.083 212 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 212 R C 2.223 178.582 176.300 0.098 0.000 1.137 212 R CA 1.169 57.305 56.100 0.060 0.000 0.951 212 R CB -0.973 29.352 30.300 0.042 0.000 0.851 212 R HN 0.514 nan 8.270 nan 0.000 0.434 213 H N 0.108 119.177 119.070 -0.002 0.000 2.289 213 H HA -0.111 4.444 4.556 -0.001 0.000 0.296 213 H C 2.275 177.597 175.328 -0.009 0.000 1.091 213 H CA 1.879 57.917 56.048 -0.016 0.000 1.274 213 H CB -0.032 29.711 29.762 -0.032 0.000 1.364 213 H HN 0.112 nan 8.280 nan 0.000 0.490 214 I N 0.461 121.101 120.570 0.118 0.000 2.208 214 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 214 I C 2.410 178.557 176.117 0.050 0.000 1.097 214 I CA 1.383 62.702 61.300 0.031 0.000 1.363 214 I CB -0.353 37.651 38.000 0.007 0.000 1.051 214 I HN 0.490 nan 8.210 nan 0.000 0.413 215 D N 0.941 121.376 120.400 0.058 0.000 2.084 215 D HA -0.229 4.411 4.640 -0.000 0.000 0.194 215 D C 2.263 178.593 176.300 0.051 0.000 0.990 215 D CA 1.388 55.414 54.000 0.045 0.000 0.826 215 D CB -0.065 40.759 40.800 0.040 0.000 0.971 215 D HN 0.201 nan 8.370 nan 0.000 0.453 216 R N -0.142 120.400 120.500 0.070 0.000 2.082 216 R HA -0.172 4.168 4.340 -0.000 0.000 0.234 216 R C 2.501 178.845 176.300 0.073 0.000 1.136 216 R CA 1.118 57.257 56.100 0.064 0.000 0.935 216 R CB -0.574 29.760 30.300 0.057 0.000 0.842 216 R HN 0.154 nan 8.270 nan 0.000 0.430 217 L N 1.061 122.352 121.223 0.113 0.000 2.187 217 L HA -0.026 4.313 4.340 -0.000 0.000 0.213 217 L C 1.099 177.998 176.870 0.049 0.000 1.100 217 L CA 1.664 56.563 54.840 0.099 0.000 0.765 217 L CB -0.725 41.403 42.059 0.115 0.000 0.904 217 L HN 0.267 nan 8.230 nan 0.000 0.437 218 A N 0.053 122.895 122.820 0.036 0.000 3.029 218 A HA 0.358 4.677 4.320 -0.000 0.000 0.251 218 A C 0.392 177.984 177.584 0.014 0.000 1.749 218 A CA 0.049 52.097 52.037 0.017 0.000 1.386 218 A CB -0.839 18.170 19.000 0.015 0.000 1.043 218 A HN 0.452 nan 8.150 nan 0.000 0.638 227 L N 3.709 124.898 121.223 -0.057 0.000 3.295 227 L HA -0.119 4.221 4.340 -0.000 0.000 0.686 227 L C -1.179 175.704 176.870 0.022 0.000 1.088 227 L CA 0.568 55.395 54.840 -0.023 0.000 1.255 227 L CB -0.673 41.378 42.059 -0.013 0.000 1.713 227 L HN 0.357 nan 8.230 nan 0.000 0.868 228 D N 4.104 124.539 120.400 0.057 0.000 2.374 228 D HA 0.185 4.825 4.640 -0.000 0.000 0.240 228 D C 1.304 177.647 176.300 0.071 0.000 1.229 228 D CA -0.160 53.898 54.000 0.096 0.000 0.895 228 D CB 0.542 41.447 40.800 0.175 0.000 1.046 228 D HN 0.669 nan 8.370 nan 0.000 0.498 229 L N 2.962 124.207 121.223 0.037 0.000 2.291 229 L HA -0.070 4.269 4.340 -0.000 0.000 0.214 229 L C 2.296 179.169 176.870 0.006 0.000 1.120 229 L CA 0.668 55.513 54.840 0.009 0.000 0.799 229 L CB -0.105 41.953 42.059 -0.001 0.000 0.925 229 L HN 0.396 nan 8.230 nan 0.000 0.446 230 A N -0.404 122.430 122.820 0.022 0.000 1.970 230 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 230 A C 2.180 179.776 177.584 0.019 0.000 1.170 230 A CA 1.213 53.255 52.037 0.008 0.000 0.645 230 A CB -0.267 18.737 19.000 0.006 0.000 0.816 230 A HN 0.325 nan 8.150 nan 0.000 0.447 231 M N -0.722 118.918 119.600 0.065 0.000 2.254 231 M HA 0.066 4.545 4.480 -0.000 0.000 0.265 231 M C 1.738 178.095 176.300 0.095 0.000 1.066 231 M CA 1.241 56.605 55.300 0.107 0.000 1.123 231 M CB -0.580 32.141 32.600 0.203 0.000 1.388 231 M HN 0.305 nan 8.290 nan 0.000 0.425 232 L N 0.346 121.603 121.223 0.056 0.000 2.046 232 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 232 L C 2.272 179.090 176.870 -0.087 0.000 1.077 232 L CA 2.125 56.930 54.840 -0.058 0.000 0.747 232 L CB -1.072 40.894 42.059 -0.155 0.000 0.896 232 L HN 0.324 nan 8.230 nan 0.000 0.432 233 A N -0.641 122.146 122.820 -0.055 0.000 1.930 233 A HA -0.029 4.290 4.320 -0.000 0.000 0.217 233 A C 2.429 179.985 177.584 -0.047 0.000 1.175 233 A CA 1.530 53.536 52.037 -0.051 0.000 0.627 233 A CB -1.055 17.919 19.000 -0.043 0.000 0.815 233 A HN 0.554 nan 8.150 nan 0.000 0.443 234 A N -0.321 122.474 122.820 -0.041 0.000 1.877 234 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 234 A C 2.090 179.636 177.584 -0.063 0.000 1.186 234 A CA 1.685 53.687 52.037 -0.058 0.000 0.620 234 A CB -0.563 18.405 19.000 -0.053 0.000 0.822 234 A HN 0.513 nan 8.150 nan 0.000 0.443 235 I N -0.327 120.216 120.570 -0.044 0.000 2.315 235 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 235 I C 2.471 178.619 176.117 0.051 0.000 1.117 235 I CA 1.274 62.546 61.300 -0.048 0.000 1.404 235 I CB -0.239 37.726 38.000 -0.059 0.000 1.071 235 I HN 0.244 nan 8.210 nan 0.000 0.419 236 R N -0.367 120.141 120.500 0.013 0.000 2.081 236 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 236 R C 2.482 178.808 176.300 0.044 0.000 1.131 236 R CA 1.489 57.619 56.100 0.049 0.000 0.960 236 R CB -0.486 29.822 30.300 0.013 0.000 0.856 236 R HN 0.320 nan 8.270 nan 0.000 0.436 237 R N 0.796 121.291 120.500 -0.009 0.000 2.073 237 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 237 R C 2.075 178.341 176.300 -0.056 0.000 1.134 237 R CA 1.460 57.539 56.100 -0.034 0.000 0.952 237 R CB -0.230 30.033 30.300 -0.062 0.000 0.850 237 R HN 0.057 nan 8.270 nan 0.000 0.433 238 V N 0.340 120.198 119.914 -0.093 0.000 2.287 238 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 238 V C 1.903 177.862 176.094 -0.224 0.000 1.053 238 V CA 1.828 64.014 62.300 -0.190 0.000 1.027 238 V CB -0.616 31.038 31.823 -0.282 0.000 0.646 238 V HN 0.373 nan 8.190 nan 0.000 0.447 239 Y N 0.972 121.223 120.300 -0.080 0.000 2.352 239 Y HA -0.043 4.507 4.550 -0.000 0.000 0.292 239 Y C 2.426 178.308 175.900 -0.031 0.000 1.136 239 Y CA 1.321 59.392 58.100 -0.049 0.000 1.227 239 Y CB -0.809 37.635 38.460 -0.028 0.000 0.991 239 Y HN 0.280 nan 8.280 nan 0.000 0.545 240 G N -0.288 108.563 108.800 0.085 0.000 2.394 240 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.215 240 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.215 240 G C 1.606 176.509 174.900 0.005 0.000 1.165 240 G CA 0.736 45.866 45.100 0.050 0.000 0.784 240 G HN 0.330 nan 8.290 nan 0.000 0.535 241 L N -0.109 121.089 121.223 -0.040 0.000 2.046 241 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 241 L C 2.681 179.502 176.870 -0.082 0.000 1.077 241 L CA 0.567 55.364 54.840 -0.072 0.000 0.747 241 L CB -0.563 41.426 42.059 -0.116 0.000 0.896 241 L HN 0.222 nan 8.230 nan 0.000 0.432 242 L N 0.533 121.696 121.223 -0.101 0.000 2.042 242 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 242 L C 2.597 179.447 176.870 -0.033 0.000 1.076 242 L CA 2.115 56.895 54.840 -0.101 0.000 0.749 242 L CB -0.704 41.276 42.059 -0.132 0.000 0.893 242 L HN 0.155 nan 8.230 nan 0.000 0.432 243 A N -0.763 122.064 122.820 0.011 0.000 1.929 243 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 243 A C 2.052 179.655 177.584 0.031 0.000 1.176 243 A CA 1.493 53.547 52.037 0.028 0.000 0.628 243 A CB -0.693 18.337 19.000 0.051 0.000 0.816 243 A HN 0.586 nan 8.150 nan 0.000 0.444 244 N N 0.022 118.742 118.700 0.033 0.000 2.188 244 N HA -0.098 4.642 4.740 -0.000 0.000 0.184 244 N C 1.706 177.280 175.510 0.107 0.000 1.018 244 N CA 1.849 54.938 53.050 0.064 0.000 0.858 244 N CB -0.752 37.762 38.487 0.045 0.000 0.989 244 N HN 0.498 nan 8.380 nan 0.000 0.426 245 T N 0.982 115.566 114.554 0.049 0.000 2.674 245 T HA -0.070 4.280 4.350 -0.000 0.000 0.265 245 T C 2.194 176.991 174.700 0.162 0.000 1.039 245 T CA 1.139 63.284 62.100 0.074 0.000 1.150 245 T CB -0.507 68.303 68.868 -0.097 0.000 0.864 245 T HN -0.041 nan 8.240 nan 0.000 0.427 246 V N 1.747 121.705 119.914 0.073 0.000 2.287 246 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 246 V C 2.634 178.778 176.094 0.082 0.000 1.053 246 V CA 2.168 64.501 62.300 0.055 0.000 1.027 246 V CB -0.664 31.154 31.823 -0.008 0.000 0.646 246 V HN 0.338 nan 8.190 nan 0.000 0.447 247 R N -0.436 120.115 120.500 0.084 0.000 2.080 247 R HA -0.249 4.090 4.340 -0.000 0.000 0.236 247 R C 2.324 178.706 176.300 0.136 0.000 1.137 247 R CA 2.347 58.497 56.100 0.084 0.000 0.943 247 R CB -0.932 29.417 30.300 0.080 0.000 0.846 247 R HN 0.580 nan 8.270 nan 0.000 0.431 248 Y N 0.895 121.239 120.300 0.073 0.000 2.081 248 Y HA -0.243 4.307 4.550 -0.000 0.000 0.280 248 Y C 1.766 177.733 175.900 0.111 0.000 1.163 248 Y CA 2.263 60.425 58.100 0.104 0.000 1.135 248 Y CB -0.324 38.232 38.460 0.159 0.000 0.970 248 Y HN 0.102 nan 8.280 nan 0.000 0.498 249 L N -0.098 121.298 121.223 0.289 0.000 2.083 249 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 249 L C 2.441 179.333 176.870 0.037 0.000 1.083 249 L CA 1.669 56.608 54.840 0.165 0.000 0.752 249 L CB -0.688 41.514 42.059 0.237 0.000 0.899 249 L HN 0.320 nan 8.230 nan 0.000 0.433 250 Q N -1.035 118.787 119.800 0.035 0.000 2.230 250 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 250 Q C 2.036 178.025 176.000 -0.018 0.000 0.963 250 Q CA 0.981 56.788 55.803 0.006 0.000 0.866 250 Q CB -0.067 28.675 28.738 0.007 0.000 0.931 250 Q HN 0.530 nan 8.270 nan 0.000 0.452 251 C N 0.180 119.455 119.300 -0.041 0.000 2.551 251 C HA 0.236 4.695 4.460 -0.000 0.000 0.284 251 C C 1.568 176.493 174.990 -0.110 0.000 1.329 251 C CA 0.478 59.458 59.018 -0.063 0.000 1.683 251 C CB -1.229 26.478 27.740 -0.055 0.000 1.730 251 C HN 0.809 nan 8.230 nan 0.000 0.591 252 G N 0.262 108.991 108.800 -0.118 0.000 2.176 252 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.253 252 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.253 252 G C 0.435 175.205 174.900 -0.217 0.000 0.979 252 G CA 0.021 45.046 45.100 -0.124 0.000 0.641 252 G HN 0.827 nan 8.290 nan 0.000 0.530 253 G N -0.045 108.490 108.800 -0.442 0.000 2.414 253 G HA2 0.465 4.424 3.960 -0.000 0.000 0.236 253 G HA3 0.465 4.424 3.960 -0.000 0.000 0.236 253 G C 0.268 174.974 174.900 -0.324 0.000 1.293 253 G CA 1.183 45.807 45.100 -0.793 0.000 0.869 253 G HN 1.434 nan 8.290 nan 0.000 0.556 254 S N 2.742 118.358 115.700 -0.140 0.000 2.774 254 S HA 0.293 4.763 4.470 -0.000 0.000 0.297 254 S C 1.027 175.646 174.600 0.031 0.000 1.143 254 S CA -0.768 57.417 58.200 -0.026 0.000 1.090 254 S CB 0.177 63.315 63.200 -0.104 0.000 1.019 254 S HN 0.770 nan 8.310 nan 0.000 0.482 255 W N 5.990 127.260 121.300 -0.051 0.000 2.338 255 W HA -0.159 4.501 4.660 0.000 0.000 0.304 255 W C 1.071 177.552 176.519 -0.064 0.000 1.212 255 W CA 0.877 58.054 57.345 -0.280 0.000 1.264 255 W CB -0.724 28.021 29.460 -1.192 0.000 1.142 255 W HN 0.658 nan 8.180 nan 0.000 0.512 256 R N 0.877 120.660 120.500 -1.195 0.000 2.096 256 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 256 R C 2.422 178.496 176.300 -0.377 0.000 1.127 256 R CA 2.058 57.508 56.100 -1.083 0.000 0.968 256 R CB -0.555 29.081 30.300 -1.106 0.000 0.861 256 R HN 0.344 nan 8.270 nan 0.000 0.440 257 E N 0.473 120.525 120.200 -0.247 0.000 2.152 257 E HA -0.159 4.190 4.350 -0.000 0.000 0.192 257 E C 0.552 177.138 176.600 -0.024 0.000 0.983 257 E CA 1.123 57.457 56.400 -0.110 0.000 0.818 257 E CB 0.238 29.879 29.700 -0.098 0.000 0.758 257 E HN 0.247 nan 8.360 nan 0.000 0.467 258 D N -0.267 120.151 120.400 0.030 0.000 2.349 258 D HA -0.071 4.568 4.640 -0.000 0.000 0.214 258 D C 1.193 177.560 176.300 0.111 0.000 1.063 258 D CA -0.163 53.875 54.000 0.063 0.000 0.847 258 D CB -0.420 40.446 40.800 0.110 0.000 0.933 258 D HN 0.363 nan 8.370 nan 0.000 0.513 259 W N 2.253 123.552 121.300 -0.003 0.000 2.290 259 W HA -0.242 4.418 4.660 -0.001 0.000 0.318 259 W C 1.810 178.363 176.519 0.057 0.000 1.248 259 W CA 2.078 59.471 57.345 0.081 0.000 1.263 259 W CB -0.439 29.087 29.460 0.110 0.000 1.147 259 W HN 0.075 nan 8.180 nan 0.000 0.494 260 G N 0.194 109.057 108.800 0.106 0.000 2.501 260 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 260 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 260 G C 1.340 176.202 174.900 -0.064 0.000 1.114 260 G CA 0.667 45.771 45.100 0.006 0.000 0.757 260 G HN 0.490 nan 8.290 nan 0.000 0.559 261 Q N -0.540 119.217 119.800 -0.072 0.000 2.482 261 Q HA 0.209 4.549 4.340 -0.000 0.000 0.209 261 Q C 0.431 176.415 176.000 -0.026 0.000 0.961 261 Q CA -0.089 55.684 55.803 -0.049 0.000 0.945 261 Q CB 0.088 28.757 28.738 -0.115 0.000 1.012 261 Q HN 0.399 nan 8.270 nan 0.000 0.515 262 L N 0.317 121.444 121.223 -0.161 0.000 2.326 262 L HA 0.345 4.684 4.340 -0.000 0.000 0.278 262 L C 0.085 176.859 176.870 -0.159 0.000 1.092 262 L CA -0.283 54.441 54.840 -0.194 0.000 0.810 262 L CB 1.386 43.163 42.059 -0.470 0.000 1.153 262 L HN -0.089 nan 8.230 nan 0.000 0.439 263 S N 0.631 116.268 115.700 -0.104 0.000 2.752 263 S HA 0.544 5.014 4.470 -0.000 0.000 0.279 263 S C -0.621 173.942 174.600 -0.061 0.000 0.949 263 S CA -0.013 58.140 58.200 -0.078 0.000 0.916 263 S CB 0.804 63.969 63.200 -0.058 0.000 1.157 263 S HN 1.317 nan 8.310 nan 0.000 0.459 275 Q N -0.002 119.820 119.800 0.037 0.000 2.312 275 Q HA 0.618 4.957 4.340 -0.000 0.000 0.263 275 Q C 0.313 176.326 176.000 0.023 0.000 0.995 275 Q CA -0.493 55.328 55.803 0.030 0.000 0.853 275 Q CB 2.255 31.010 28.738 0.027 0.000 1.300 275 Q HN 0.554 nan 8.270 nan 0.000 0.448 276 S N 0.471 116.172 115.700 0.001 0.000 2.506 276 S HA 0.007 4.476 4.470 -0.000 0.000 0.219 276 S C 0.685 175.248 174.600 -0.062 0.000 1.031 276 S CA 0.080 58.267 58.200 -0.023 0.000 0.911 276 S CB 0.149 63.327 63.200 -0.037 0.000 0.812 276 S HN 0.739 nan 8.310 nan 0.000 0.497 277 N N 1.585 120.237 118.700 -0.080 0.000 2.451 277 N HA 0.585 5.324 4.740 -0.000 0.000 0.271 277 N C -0.442 175.045 175.510 -0.039 0.000 1.410 277 N CA 0.043 53.035 53.050 -0.097 0.000 0.884 277 N CB 0.731 39.084 38.487 -0.223 0.000 1.332 277 N HN 0.497 nan 8.380 nan 0.000 0.498 278 A N -1.118 121.695 122.820 -0.012 0.000 2.586 278 A HA 0.858 5.178 4.320 -0.000 0.000 0.291 278 A C 0.076 177.670 177.584 0.016 0.000 1.062 278 A CA -0.187 51.854 52.037 0.006 0.000 0.666 278 A CB 0.863 19.870 19.000 0.012 0.000 1.281 278 A HN 1.086 nan 8.150 nan 0.000 0.421 279 G N -0.056 108.755 108.800 0.019 0.000 2.655 279 G HA2 0.311 4.271 3.960 -0.000 0.000 0.680 279 G HA3 0.311 4.271 3.960 -0.000 0.000 0.680 279 G C -2.850 172.067 174.900 0.028 0.000 1.302 279 G CA -0.164 44.951 45.100 0.025 0.000 0.872 279 G HN 1.224 nan 8.290 nan 0.000 0.540 280 P HA 0.516 nan 4.420 nan 0.000 0.281 280 P C -0.250 177.082 177.300 0.053 0.000 1.281 280 P CA -0.810 62.312 63.100 0.036 0.000 0.811 280 P CB 0.843 32.566 31.700 0.038 0.000 1.154 281 R N 1.297 121.828 120.500 0.052 0.000 2.370 281 R HA 0.256 4.596 4.340 -0.000 0.000 0.309 281 R C -1.987 174.398 176.300 0.141 0.000 1.059 281 R CA -0.999 55.148 56.100 0.078 0.000 0.981 281 R CB -0.786 29.525 30.300 0.018 0.000 0.972 281 R HN 0.314 nan 8.270 nan 0.000 0.437 282 P HA -0.040 nan 4.420 nan 0.000 0.270 282 P C -1.031 176.461 177.300 0.320 0.000 1.223 282 P CA -0.142 63.094 63.100 0.227 0.000 0.785 282 P CB 0.451 32.276 31.700 0.208 0.000 0.923 283 H N 2.348 121.503 119.070 0.141 0.000 2.732 283 H HA 0.082 4.638 4.556 -0.000 0.000 0.351 283 H C 1.364 176.725 175.328 0.056 0.000 1.090 283 H CA 0.026 56.145 56.048 0.120 0.000 1.431 283 H CB 0.703 30.496 29.762 0.052 0.000 1.447 283 H HN 0.438 nan 8.280 nan 0.000 0.582 284 I N 3.852 124.383 120.570 -0.064 0.000 2.236 284 I HA -0.254 3.916 4.170 -0.000 0.000 0.249 284 I C 2.075 178.240 176.117 0.079 0.000 1.102 284 I CA 1.861 63.072 61.300 -0.149 0.000 1.365 284 I CB -0.392 37.514 38.000 -0.156 0.000 1.051 284 I HN 0.805 nan 8.210 nan 0.000 0.420 285 G N -0.322 108.725 108.800 0.412 0.000 2.535 285 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.218 285 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.218 285 G C 0.926 175.852 174.900 0.044 0.000 1.122 285 G CA 0.881 46.088 45.100 0.180 0.000 0.769 285 G HN 0.448 nan 8.290 nan 0.000 0.549 286 D N -0.105 120.336 120.400 0.069 0.000 2.402 286 D HA 0.107 4.747 4.640 -0.000 0.000 0.216 286 D C 1.384 177.678 176.300 -0.011 0.000 1.128 286 D CA 0.351 54.359 54.000 0.013 0.000 0.833 286 D CB 0.592 41.413 40.800 0.034 0.000 0.971 286 D HN 0.414 nan 8.370 nan 0.000 0.503 287 T N -2.994 111.537 114.554 -0.038 0.000 2.919 287 T HA 0.410 4.760 4.350 -0.000 0.000 0.282 287 T C 1.478 176.095 174.700 -0.139 0.000 1.020 287 T CA -0.696 61.350 62.100 -0.091 0.000 0.994 287 T CB 1.120 69.912 68.868 -0.127 0.000 1.180 287 T HN -0.170 nan 8.240 nan 0.000 0.566 288 L N -0.528 120.537 121.223 -0.263 0.000 2.201 288 L HA 0.054 4.393 4.340 -0.000 0.000 0.212 288 L C 2.302 179.021 176.870 -0.252 0.000 1.105 288 L CA 1.046 55.709 54.840 -0.296 0.000 0.775 288 L CB -0.705 41.165 42.059 -0.315 0.000 0.913 288 L HN 0.598 nan 8.230 nan 0.000 0.440 289 F N 0.293 120.251 119.950 0.014 0.000 2.192 289 F HA -0.267 4.260 4.527 0.000 0.000 0.301 289 F C 2.796 178.634 175.800 0.063 0.000 1.079 289 F CA 1.704 59.782 58.000 0.130 0.000 1.303 289 F CB -1.543 37.531 39.000 0.123 0.000 1.024 289 F HN 0.221 nan 8.300 nan 0.000 0.494 290 T N -1.678 112.908 114.554 0.055 0.000 2.881 290 T HA -0.154 4.196 4.350 -0.000 0.000 0.270 290 T C 1.959 176.572 174.700 -0.146 0.000 1.068 290 T CA 0.998 63.056 62.100 -0.071 0.000 1.131 290 T CB -0.806 68.005 68.868 -0.095 0.000 0.871 290 T HN 0.331 nan 8.240 nan 0.000 0.479 291 L N -0.676 120.346 121.223 -0.334 0.000 2.191 291 L HA 0.091 4.431 4.340 -0.000 0.000 0.212 291 L C 1.251 177.818 176.870 -0.506 0.000 1.103 291 L CA 0.986 55.529 54.840 -0.495 0.000 0.769 291 L CB -0.569 40.959 42.059 -0.886 0.000 0.908 291 L HN 0.245 nan 8.230 nan 0.000 0.438 292 F N -0.837 119.166 119.950 0.089 0.000 2.713 292 F HA 0.177 4.704 4.527 -0.000 0.000 0.294 292 F C 1.824 177.768 175.800 0.241 0.000 1.152 292 F CA -0.046 58.003 58.000 0.082 0.000 1.385 292 F CB -0.546 38.486 39.000 0.053 0.000 0.981 292 F HN -0.116 nan 8.300 nan 0.000 0.514 293 R N 0.736 121.382 120.500 0.243 0.000 2.388 293 R HA 0.414 4.753 4.340 -0.000 0.000 0.247 293 R C 0.653 177.057 176.300 0.172 0.000 0.931 293 R CA -0.178 56.063 56.100 0.234 0.000 1.082 293 R CB -0.027 30.262 30.300 -0.019 0.000 1.135 293 R HN 0.218 nan 8.270 nan 0.000 0.525 294 A N 1.880 124.792 122.820 0.153 0.000 2.540 294 A HA 0.108 4.428 4.320 -0.000 0.000 0.239 294 A C -1.456 176.186 177.584 0.096 0.000 1.061 294 A CA -1.015 51.093 52.037 0.119 0.000 0.758 294 A CB 0.210 19.276 19.000 0.110 0.000 0.991 294 A HN 0.150 nan 8.150 nan 0.000 0.502 295 P HA -0.177 nan 4.420 nan 0.000 0.218 295 P C 0.724 178.076 177.300 0.086 0.000 1.148 295 P CA 1.485 64.631 63.100 0.077 0.000 0.822 295 P CB 0.151 31.888 31.700 0.063 0.000 0.784 296 E N 0.040 120.280 120.200 0.067 0.000 2.118 296 E HA -0.116 4.233 4.350 -0.000 0.000 0.195 296 E C 1.943 178.601 176.600 0.096 0.000 0.992 296 E CA 1.000 57.438 56.400 0.064 0.000 0.804 296 E CB -0.879 28.817 29.700 -0.008 0.000 0.741 296 E HN 0.318 nan 8.360 nan 0.000 0.458 297 L N -0.027 121.203 121.223 0.012 0.000 2.592 297 L HA 0.125 4.465 4.340 -0.000 0.000 0.227 297 L C -0.087 176.931 176.870 0.247 0.000 1.127 297 L CA -0.418 54.449 54.840 0.045 0.000 0.884 297 L CB 0.037 41.941 42.059 -0.257 0.000 1.065 297 L HN 0.078 nan 8.230 nan 0.000 0.457 298 L N 0.929 122.225 121.223 0.120 0.000 2.290 298 L HA 0.409 4.748 4.340 -0.000 0.000 0.284 298 L C 0.693 177.383 176.870 -0.300 0.000 1.078 298 L CA -0.100 54.712 54.840 -0.047 0.000 0.815 298 L CB 0.978 43.055 42.059 0.031 0.000 1.162 298 L HN -0.034 nan 8.230 nan 0.000 0.435 299 A N 6.026 128.400 122.820 -0.744 0.000 2.327 299 A HA 0.563 4.883 4.320 -0.000 0.000 0.255 299 A C -1.785 175.633 177.584 -0.276 0.000 1.099 299 A CA -0.895 50.592 52.037 -0.917 0.000 0.801 299 A CB -0.420 18.003 19.000 -0.961 0.000 1.062 299 A HN 0.693 nan 8.150 nan 0.000 0.496 300 P HA 0.077 nan 4.420 nan 0.000 0.259 300 P C -0.254 177.024 177.300 -0.038 0.000 1.480 300 P CA 0.453 63.532 63.100 -0.035 0.000 0.842 300 P CB -0.282 31.428 31.700 0.016 0.000 1.513 301 N N -2.020 116.641 118.700 -0.066 0.000 2.167 301 N HA 0.133 4.873 4.740 -0.000 0.000 0.234 301 N C 1.158 176.647 175.510 -0.034 0.000 1.312 301 N CA 0.096 53.120 53.050 -0.044 0.000 0.861 301 N CB -0.248 38.208 38.487 -0.052 0.000 1.217 301 N HN 0.120 nan 8.380 nan 0.000 0.504 302 G N 0.098 108.876 108.800 -0.037 0.000 2.347 302 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.247 302 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.247 302 G C -0.292 174.621 174.900 0.021 0.000 1.037 302 G CA 0.581 45.685 45.100 0.007 0.000 0.622 302 G HN 0.465 nan 8.290 nan 0.000 0.521 303 D N 0.320 120.694 120.400 -0.043 0.000 2.383 303 D HA 0.495 5.134 4.640 -0.000 0.000 0.248 303 D C 1.118 177.330 176.300 -0.147 0.000 1.170 303 D CA -0.442 53.523 54.000 -0.058 0.000 0.977 303 D CB 0.627 41.362 40.800 -0.107 0.000 1.120 303 D HN 0.258 nan 8.370 nan 0.000 0.481 304 L N 1.225 122.342 121.223 -0.177 0.000 2.426 304 L HA 0.042 4.382 4.340 -0.000 0.000 0.271 304 L C 0.087 176.863 176.870 -0.157 0.000 1.169 304 L CA -0.303 54.449 54.840 -0.147 0.000 0.836 304 L CB 0.166 42.075 42.059 -0.250 0.000 1.112 304 L HN 0.265 nan 8.230 nan 0.000 0.465 305 Y N 2.682 122.991 120.300 0.014 0.000 2.578 305 Y HA -0.080 4.470 4.550 -0.001 0.000 0.339 305 Y C 1.719 177.417 175.900 -0.337 0.000 1.231 305 Y CA 0.150 58.162 58.100 -0.146 0.000 1.461 305 Y CB 0.195 38.559 38.460 -0.159 0.000 1.323 305 Y HN 0.548 nan 8.280 nan 0.000 0.590 306 N N 0.995 119.481 118.700 -0.356 0.000 2.289 306 N HA -0.143 4.596 4.740 -0.000 0.000 0.184 306 N C 1.718 176.604 175.510 -1.041 0.000 1.016 306 N CA 1.567 54.104 53.050 -0.856 0.000 0.872 306 N CB -0.115 37.655 38.487 -1.195 0.000 0.973 306 N HN 0.502 nan 8.380 nan 0.000 0.433 307 V N -0.149 119.349 119.914 -0.693 0.000 2.343 307 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 307 V C 1.916 177.821 176.094 -0.315 0.000 1.051 307 V CA 1.465 63.490 62.300 -0.459 0.000 1.036 307 V CB -1.050 30.389 31.823 -0.639 0.000 0.654 307 V HN 0.014 nan 8.190 nan 0.000 0.451 308 F N 1.572 121.436 119.950 -0.143 0.000 2.206 308 F HA 0.186 4.712 4.527 -0.000 0.000 0.298 308 F C 2.591 178.265 175.800 -0.210 0.000 1.090 308 F CA 0.678 58.580 58.000 -0.163 0.000 1.323 308 F CB -1.312 37.614 39.000 -0.124 0.000 1.028 308 F HN 0.140 nan 8.300 nan 0.000 0.492 309 A N -0.464 122.311 122.820 -0.076 0.000 1.930 309 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 309 A C 1.996 179.687 177.584 0.180 0.000 1.175 309 A CA 1.110 53.156 52.037 0.014 0.000 0.627 309 A CB -1.092 17.906 19.000 -0.003 0.000 0.815 309 A HN 0.449 nan 8.150 nan 0.000 0.443 310 W N -0.305 121.039 121.300 0.075 0.000 2.402 310 W HA 0.051 4.710 4.660 -0.001 0.000 0.286 310 W C 2.708 179.238 176.519 0.019 0.000 1.221 310 W CA 0.534 57.914 57.345 0.059 0.000 1.257 310 W CB -1.141 28.324 29.460 0.008 0.000 1.120 310 W HN 0.448 nan 8.180 nan 0.000 0.551 311 A N 0.471 123.395 122.820 0.174 0.000 1.902 311 A HA -0.156 4.163 4.320 -0.000 0.000 0.217 311 A C 2.135 179.683 177.584 -0.059 0.000 1.181 311 A CA 1.466 53.523 52.037 0.034 0.000 0.623 311 A CB -1.038 17.949 19.000 -0.023 0.000 0.818 311 A HN 0.213 nan 8.150 nan 0.000 0.443 312 L N -0.489 120.638 121.223 -0.161 0.000 2.131 312 L HA -0.183 4.156 4.340 -0.000 0.000 0.210 312 L C 1.856 178.717 176.870 -0.016 0.000 1.092 312 L CA 1.289 55.945 54.840 -0.307 0.000 0.759 312 L CB -0.745 40.741 42.059 -0.956 0.000 0.903 312 L HN 0.308 nan 8.230 nan 0.000 0.435 313 D N -0.200 120.351 120.400 0.252 0.000 2.144 313 D HA -0.123 4.516 4.640 -0.000 0.000 0.200 313 D C 2.351 178.786 176.300 0.226 0.000 0.978 313 D CA 0.963 55.199 54.000 0.392 0.000 0.833 313 D CB -0.069 40.961 40.800 0.383 0.000 0.961 313 D HN 0.096 nan 8.370 nan 0.000 0.470 314 V N 1.088 121.087 119.914 0.142 0.000 2.307 314 V HA -0.198 3.922 4.120 -0.000 0.000 0.245 314 V C 2.481 178.615 176.094 0.067 0.000 1.045 314 V CA 0.929 63.281 62.300 0.086 0.000 1.024 314 V CB -0.446 31.411 31.823 0.057 0.000 0.651 314 V HN 0.135 nan 8.190 nan 0.000 0.449 315 L N 0.936 122.179 121.223 0.034 0.000 2.043 315 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 315 L C 2.413 179.319 176.870 0.060 0.000 1.075 315 L CA 2.506 57.342 54.840 -0.007 0.000 0.752 315 L CB -0.891 41.101 42.059 -0.112 0.000 0.891 315 L HN 0.243 nan 8.230 nan 0.000 0.432 316 A N -0.688 122.249 122.820 0.194 0.000 1.873 316 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 316 A C 2.334 180.026 177.584 0.180 0.000 1.186 316 A CA 1.810 54.025 52.037 0.296 0.000 0.616 316 A CB -0.618 18.664 19.000 0.470 0.000 0.823 316 A HN 0.450 nan 8.150 nan 0.000 0.442 317 K N 0.036 120.527 120.400 0.152 0.000 2.009 317 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 317 K C 2.062 178.695 176.600 0.056 0.000 1.049 317 K CA 1.691 58.036 56.287 0.097 0.000 0.929 317 K CB -0.270 32.286 32.500 0.092 0.000 0.714 317 K HN 0.299 nan 8.250 nan 0.000 0.440 318 R N 0.341 120.866 120.500 0.042 0.000 2.096 318 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 318 R C 2.279 178.566 176.300 -0.022 0.000 1.127 318 R CA 1.393 57.499 56.100 0.010 0.000 0.968 318 R CB -0.580 29.726 30.300 0.010 0.000 0.861 318 R HN 0.345 nan 8.270 nan 0.000 0.440 319 L N 0.801 122.017 121.223 -0.012 0.000 2.446 319 L HA 0.091 4.431 4.340 -0.000 0.000 0.219 319 L C 2.460 179.314 176.870 -0.028 0.000 1.116 319 L CA 0.338 55.153 54.840 -0.041 0.000 0.844 319 L CB -0.283 41.755 42.059 -0.035 0.000 0.970 319 L HN 0.144 nan 8.230 nan 0.000 0.457 320 R N 0.355 120.862 120.500 0.011 0.000 2.189 320 R HA -0.052 4.287 4.340 -0.000 0.000 0.218 320 R C 1.852 178.120 176.300 -0.053 0.000 1.074 320 R CA 1.371 57.477 56.100 0.009 0.000 0.991 320 R CB -0.411 29.923 30.300 0.055 0.000 0.883 320 R HN 0.310 nan 8.270 nan 0.000 0.457 321 S N -0.218 115.430 115.700 -0.087 0.000 2.556 321 S HA 0.222 4.692 4.470 -0.000 0.000 0.216 321 S C 0.730 175.119 174.600 -0.351 0.000 0.970 321 S CA -0.614 57.493 58.200 -0.155 0.000 0.912 321 S CB 0.008 63.161 63.200 -0.078 0.000 0.790 321 S HN 0.158 nan 8.310 nan 0.000 0.504 322 M N 2.817 122.236 119.600 -0.302 0.000 2.250 322 M HA 0.273 4.753 4.480 -0.000 0.000 0.344 322 M C -0.330 175.729 176.300 -0.402 0.000 1.150 322 M CA -0.053 55.048 55.300 -0.331 0.000 1.147 322 M CB 0.525 33.003 32.600 -0.204 0.000 1.498 322 M HN 0.223 nan 8.290 nan 0.000 0.461 323 H N 2.479 121.547 119.070 -0.002 0.000 2.691 323 H HA 0.385 4.941 4.556 -0.001 0.000 0.281 323 H C -1.018 174.233 175.328 -0.129 0.000 1.121 323 H CA -0.424 55.585 56.048 -0.065 0.000 1.254 323 H CB 0.145 29.962 29.762 0.091 0.000 1.390 323 H HN 0.342 nan 8.280 nan 0.000 0.491 324 V N 4.117 123.910 119.914 -0.201 0.000 2.539 324 V HA 0.361 4.481 4.120 -0.000 0.000 0.292 324 V C -0.085 175.720 176.094 -0.483 0.000 1.045 324 V CA -0.445 61.759 62.300 -0.160 0.000 0.945 324 V CB 0.765 32.547 31.823 -0.068 0.000 0.993 324 V HN 0.373 nan 8.190 nan 0.000 0.464 325 F N 3.006 122.998 119.950 0.071 0.000 2.603 325 F HA 0.677 5.203 4.527 -0.001 0.000 0.317 325 F C -0.346 175.480 175.800 0.043 0.000 1.066 325 F CA -1.007 57.024 58.000 0.051 0.000 0.941 325 F CB 1.769 40.793 39.000 0.040 0.000 1.291 325 F HN 0.140 nan 8.300 nan 0.000 0.472 326 I N 3.264 123.959 120.570 0.209 0.000 2.406 326 I HA 0.352 4.521 4.170 -0.000 0.000 0.290 326 I C -1.073 175.080 176.117 0.059 0.000 0.999 326 I CA -0.697 60.673 61.300 0.116 0.000 1.124 326 I CB 1.485 39.530 38.000 0.076 0.000 1.289 326 I HN 0.351 nan 8.210 nan 0.000 0.441 327 L N 6.203 127.420 121.223 -0.009 0.000 2.296 327 L HA 0.439 4.779 4.340 -0.000 0.000 0.286 327 L C -0.226 176.493 176.870 -0.251 0.000 1.023 327 L CA -0.094 54.635 54.840 -0.185 0.000 0.812 327 L CB 1.126 42.960 42.059 -0.375 0.000 1.223 327 L HN 0.416 nan 8.230 nan 0.000 0.421 328 D N 3.360 123.637 120.400 -0.206 0.000 2.352 328 D HA 0.039 4.679 4.640 -0.000 0.000 0.245 328 D C 0.103 176.278 176.300 -0.209 0.000 1.224 328 D CA 0.259 54.184 54.000 -0.125 0.000 0.879 328 D CB 0.461 41.222 40.800 -0.066 0.000 1.057 328 D HN 0.485 nan 8.370 nan 0.000 0.491 329 Y N 1.258 121.534 120.300 -0.039 0.000 2.490 329 Y HA 0.043 4.593 4.550 -0.000 0.000 0.281 329 Y C 1.048 176.919 175.900 -0.048 0.000 1.174 329 Y CA -0.133 57.936 58.100 -0.053 0.000 1.295 329 Y CB 0.270 38.677 38.460 -0.088 0.000 1.062 329 Y HN 0.333 nan 8.280 nan 0.000 0.522 330 D N 1.983 122.426 120.400 0.071 0.000 2.608 330 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 330 D C -0.228 176.085 176.300 0.022 0.000 1.123 330 D CA 0.178 54.204 54.000 0.042 0.000 1.030 330 D CB -0.562 40.256 40.800 0.030 0.000 1.093 330 D HN 0.534 nan 8.370 nan 0.000 0.497 331 Q N -0.713 119.103 119.800 0.026 0.000 2.874 331 Q HA 0.218 4.558 4.340 -0.000 0.000 0.303 331 Q C -1.005 175.006 176.000 0.018 0.000 0.876 331 Q CA -1.052 54.757 55.803 0.010 0.000 0.765 331 Q CB -0.146 28.585 28.738 -0.011 0.000 1.478 331 Q HN 0.123 nan 8.270 nan 0.000 0.434 332 S N -0.472 115.232 115.700 0.008 0.000 2.576 332 S HA 0.202 4.671 4.470 -0.000 0.000 0.272 332 S C -1.870 172.737 174.600 0.011 0.000 1.352 332 S CA -0.254 57.952 58.200 0.010 0.000 1.021 332 S CB 0.438 63.638 63.200 0.002 0.000 0.887 332 S HN 0.552 nan 8.310 nan 0.000 0.542 333 P HA -0.101 nan 4.420 nan 0.000 0.215 333 P C 1.522 178.822 177.300 -0.001 0.000 1.157 333 P CA 2.078 65.189 63.100 0.017 0.000 0.874 333 P CB -0.251 31.458 31.700 0.015 0.000 0.790 334 A N -0.668 122.147 122.820 -0.009 0.000 2.066 334 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 334 A C 2.403 179.971 177.584 -0.027 0.000 1.157 334 A CA 1.670 53.695 52.037 -0.019 0.000 0.670 334 A CB -1.681 17.308 19.000 -0.018 0.000 0.804 334 A HN 0.277 nan 8.150 nan 0.000 0.453 335 G N -0.540 108.245 108.800 -0.024 0.000 2.404 335 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 335 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 335 G C 1.588 176.454 174.900 -0.057 0.000 1.174 335 G CA 1.305 46.384 45.100 -0.034 0.000 0.780 335 G HN 0.500 nan 8.290 nan 0.000 0.537 336 C N -0.037 119.229 119.300 -0.056 0.000 2.413 336 C HA -0.023 4.437 4.460 -0.000 0.000 0.277 336 C C 2.824 177.751 174.990 -0.106 0.000 1.228 336 C CA 1.033 59.987 59.018 -0.107 0.000 1.731 336 C CB -0.952 26.756 27.740 -0.054 0.000 2.042 336 C HN 0.563 nan 8.230 nan 0.000 0.468 337 R N 0.986 121.446 120.500 -0.067 0.000 2.096 337 R HA -0.179 4.161 4.340 -0.000 0.000 0.240 337 R C 1.686 177.942 176.300 -0.073 0.000 1.139 337 R CA 2.322 58.382 56.100 -0.067 0.000 0.952 337 R CB -0.466 29.804 30.300 -0.051 0.000 0.854 337 R HN 0.551 nan 8.270 nan 0.000 0.436 338 D N 0.187 120.549 120.400 -0.064 0.000 2.103 338 D HA -0.089 4.551 4.640 -0.000 0.000 0.199 338 D C 1.863 178.119 176.300 -0.072 0.000 0.978 338 D CA 1.307 55.270 54.000 -0.061 0.000 0.829 338 D CB -0.449 40.322 40.800 -0.048 0.000 0.981 338 D HN 0.374 nan 8.370 nan 0.000 0.464 339 A N 1.530 124.300 122.820 -0.082 0.000 1.896 339 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 339 A C 2.209 179.729 177.584 -0.106 0.000 1.206 339 A CA 1.752 53.732 52.037 -0.094 0.000 0.647 339 A CB -1.009 17.919 19.000 -0.120 0.000 0.828 339 A HN 0.269 nan 8.150 nan 0.000 0.455 340 L N -0.991 120.157 121.223 -0.125 0.000 2.042 340 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 340 L C 2.270 179.070 176.870 -0.116 0.000 1.076 340 L CA 2.209 56.973 54.840 -0.126 0.000 0.749 340 L CB -0.698 41.288 42.059 -0.122 0.000 0.893 340 L HN 0.355 nan 8.230 nan 0.000 0.432 341 L N -0.552 120.613 121.223 -0.097 0.000 2.079 341 L HA -0.225 4.114 4.340 -0.000 0.000 0.210 341 L C 2.595 179.410 176.870 -0.091 0.000 1.081 341 L CA 1.849 56.635 54.840 -0.089 0.000 0.752 341 L CB -0.820 41.196 42.059 -0.071 0.000 0.896 341 L HN 0.490 nan 8.230 nan 0.000 0.433 342 Q N -0.747 119.002 119.800 -0.084 0.000 2.079 342 Q HA -0.166 4.173 4.340 -0.000 0.000 0.200 342 Q C 2.219 178.160 176.000 -0.098 0.000 0.974 342 Q CA 1.626 57.385 55.803 -0.074 0.000 0.840 342 Q CB -0.210 28.495 28.738 -0.055 0.000 0.898 342 Q HN 0.465 nan 8.270 nan 0.000 0.430 343 L N 0.728 121.876 121.223 -0.126 0.000 2.131 343 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 343 L C 2.618 179.284 176.870 -0.340 0.000 1.092 343 L CA 2.139 56.857 54.840 -0.203 0.000 0.759 343 L CB -1.350 40.594 42.059 -0.192 0.000 0.903 343 L HN 0.347 nan 8.230 nan 0.000 0.435 344 T N -5.001 109.399 114.554 -0.257 0.000 2.849 344 T HA -0.185 4.165 4.350 -0.000 0.000 0.270 344 T C 2.099 176.674 174.700 -0.207 0.000 1.066 344 T CA 1.384 63.333 62.100 -0.251 0.000 1.130 344 T CB -0.565 68.208 68.868 -0.159 0.000 0.864 344 T HN 0.223 nan 8.240 nan 0.000 0.481 345 S N 1.602 117.209 115.700 -0.154 0.000 2.365 345 S HA -0.010 4.460 4.470 -0.000 0.000 0.225 345 S C 2.010 176.557 174.600 -0.088 0.000 1.039 345 S CA 1.347 59.487 58.200 -0.100 0.000 1.033 345 S CB -0.906 62.253 63.200 -0.067 0.000 0.887 345 S HN 0.819 nan 8.310 nan 0.000 0.447 346 G N 0.504 109.245 108.800 -0.100 0.000 3.383 346 G HA2 0.374 4.334 3.960 -0.000 0.000 0.251 346 G HA3 0.374 4.334 3.960 -0.000 0.000 0.251 346 G C 0.048 174.944 174.900 -0.007 0.000 1.203 346 G CA -0.315 44.779 45.100 -0.009 0.000 0.852 346 G HN 0.305 nan 8.290 nan 0.000 0.531 347 M N 0.751 120.266 119.600 -0.141 0.000 2.314 347 M HA 0.284 4.764 4.480 -0.000 0.000 0.342 347 M C -0.271 175.993 176.300 -0.060 0.000 1.171 347 M CA -0.543 54.692 55.300 -0.109 0.000 1.098 347 M CB 2.325 34.791 32.600 -0.223 0.000 1.559 347 M HN -0.244 nan 8.290 nan 0.000 0.459 348 V N 3.274 123.146 119.914 -0.070 0.000 2.488 348 V HA 0.127 4.247 4.120 -0.000 0.000 0.277 348 V C 0.041 176.118 176.094 -0.027 0.000 1.046 348 V CA -0.331 61.902 62.300 -0.112 0.000 0.986 348 V CB 0.679 32.313 31.823 -0.315 0.000 0.989 348 V HN 0.811 nan 8.190 nan 0.000 0.475 349 Q N 2.469 122.242 119.800 -0.046 0.000 2.248 349 Q HA 0.709 5.048 4.340 -0.000 0.000 0.263 349 Q C -0.031 175.926 176.000 -0.072 0.000 1.007 349 Q CA -0.663 55.113 55.803 -0.044 0.000 0.877 349 Q CB 2.252 30.948 28.738 -0.069 0.000 1.315 349 Q HN 0.912 nan 8.270 nan 0.000 0.454 350 T N -2.628 111.890 114.554 -0.060 0.000 2.901 350 T HA 0.470 4.819 4.350 -0.000 0.000 0.293 350 T C -0.709 173.926 174.700 -0.107 0.000 1.084 350 T CA -0.844 61.205 62.100 -0.085 0.000 1.008 350 T CB 0.915 69.806 68.868 0.039 0.000 1.170 350 T HN 0.539 nan 8.240 nan 0.000 0.509 351 H N -0.404 118.700 119.070 0.057 0.000 2.551 351 H HA 0.556 5.112 4.556 -0.000 0.000 0.358 351 H C 0.756 176.123 175.328 0.064 0.000 1.151 351 H CA -0.479 55.600 56.048 0.051 0.000 1.374 351 H CB 1.077 30.866 29.762 0.044 0.000 1.473 351 H HN 0.702 nan 8.280 nan 0.000 0.574 352 V N -0.391 119.640 119.914 0.196 0.000 3.134 352 V HA 0.199 4.319 4.120 -0.000 0.000 0.313 352 V C 1.216 177.395 176.094 0.142 0.000 1.069 352 V CA -0.140 62.255 62.300 0.158 0.000 1.048 352 V CB 1.443 33.351 31.823 0.142 0.000 1.119 352 V HN 1.042 nan 8.190 nan 0.000 0.461 353 T N -1.640 112.992 114.554 0.130 0.000 3.035 353 T HA 0.141 4.490 4.350 -0.000 0.000 0.259 353 T C 0.780 175.518 174.700 0.062 0.000 1.078 353 T CA 0.866 63.012 62.100 0.077 0.000 1.132 353 T CB -0.437 68.452 68.868 0.035 0.000 0.900 353 T HN 1.182 nan 8.240 nan 0.000 0.480 354 T N -1.387 113.223 114.554 0.093 0.000 2.887 354 T HA 0.561 4.911 4.350 -0.000 0.000 0.292 354 T C -2.292 172.455 174.700 0.078 0.000 1.087 354 T CA -1.775 60.368 62.100 0.072 0.000 1.009 354 T CB 2.061 70.969 68.868 0.067 0.000 1.203 354 T HN -0.203 nan 8.240 nan 0.000 0.518 355 P HA 0.070 nan 4.420 nan 0.000 0.217 355 P C 1.554 178.885 177.300 0.052 0.000 1.151 355 P CA 1.166 64.293 63.100 0.046 0.000 0.828 355 P CB -0.488 31.231 31.700 0.032 0.000 0.788 356 G N -0.430 108.407 108.800 0.062 0.000 2.920 356 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.208 356 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.208 356 G C 1.517 176.467 174.900 0.083 0.000 1.159 356 G CA 0.151 45.289 45.100 0.064 0.000 0.784 356 G HN 0.177 nan 8.290 nan 0.000 0.535 357 S N 0.722 116.500 115.700 0.129 0.000 2.370 357 S HA -0.102 4.367 4.470 -0.000 0.000 0.226 357 S C 2.318 176.883 174.600 -0.058 0.000 1.033 357 S CA 0.577 58.847 58.200 0.116 0.000 1.011 357 S CB -0.098 63.270 63.200 0.279 0.000 0.852 357 S HN 0.272 nan 8.310 nan 0.000 0.457 358 I N 2.259 122.824 120.570 -0.008 0.000 2.069 358 I HA -0.130 4.040 4.170 -0.000 0.000 0.237 358 I C -0.715 175.369 176.117 -0.054 0.000 1.053 358 I CA 1.585 62.866 61.300 -0.032 0.000 1.311 358 I CB -2.904 35.092 38.000 -0.006 0.000 1.030 358 I HN 0.192 nan 8.210 nan 0.000 0.398 359 P HA -0.113 nan 4.420 nan 0.000 0.215 359 P C 1.797 179.066 177.300 -0.052 0.000 1.153 359 P CA 1.792 64.872 63.100 -0.033 0.000 0.853 359 P CB -0.350 31.343 31.700 -0.012 0.000 0.788 360 T N 0.017 114.531 114.554 -0.066 0.000 2.720 360 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 360 T C 1.825 176.438 174.700 -0.145 0.000 1.037 360 T CA 1.215 63.261 62.100 -0.090 0.000 1.144 360 T CB -0.873 67.934 68.868 -0.102 0.000 0.864 360 T HN 0.103 nan 8.240 nan 0.000 0.444 361 I N 0.541 120.985 120.570 -0.210 0.000 2.315 361 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 361 I C 2.666 178.709 176.117 -0.123 0.000 1.117 361 I CA 0.674 61.863 61.300 -0.185 0.000 1.404 361 I CB -0.515 37.375 38.000 -0.183 0.000 1.071 361 I HN 0.334 nan 8.210 nan 0.000 0.419 362 C N 0.909 120.149 119.300 -0.099 0.000 2.436 362 C HA -0.180 4.280 4.460 -0.000 0.000 0.277 362 C C 2.502 177.452 174.990 -0.067 0.000 1.241 362 C CA 0.900 59.869 59.018 -0.082 0.000 1.721 362 C CB -0.990 26.713 27.740 -0.060 0.000 2.043 362 C HN 0.530 nan 8.230 nan 0.000 0.472 363 D N 0.742 121.111 120.400 -0.051 0.000 2.133 363 D HA -0.132 4.507 4.640 -0.000 0.000 0.195 363 D C 2.057 178.344 176.300 -0.022 0.000 0.997 363 D CA 0.835 54.816 54.000 -0.030 0.000 0.840 363 D CB -0.710 40.078 40.800 -0.020 0.000 0.947 363 D HN 0.310 nan 8.370 nan 0.000 0.452 364 L N 1.125 122.330 121.223 -0.029 0.000 1.989 364 L HA -0.193 4.146 4.340 -0.000 0.000 0.211 364 L C 2.160 179.033 176.870 0.005 0.000 1.071 364 L CA 2.145 56.984 54.840 -0.001 0.000 0.749 364 L CB -1.046 41.006 42.059 -0.011 0.000 0.890 364 L HN -0.027 nan 8.230 nan 0.000 0.431 365 A N -0.168 122.607 122.820 -0.076 0.000 1.877 365 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 365 A C 2.272 179.820 177.584 -0.060 0.000 1.186 365 A CA 1.629 53.581 52.037 -0.141 0.000 0.620 365 A CB -0.495 18.357 19.000 -0.247 0.000 0.822 365 A HN 0.432 nan 8.150 nan 0.000 0.443 366 R N -0.525 119.949 120.500 -0.044 0.000 2.080 366 R HA -0.085 4.255 4.340 -0.000 0.000 0.236 366 R C 2.351 178.657 176.300 0.010 0.000 1.137 366 R CA 2.241 58.328 56.100 -0.022 0.000 0.943 366 R CB -1.199 29.088 30.300 -0.022 0.000 0.846 366 R HN 0.538 nan 8.270 nan 0.000 0.431 367 T N 0.641 115.207 114.554 0.020 0.000 2.720 367 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 367 T C 1.411 176.142 174.700 0.053 0.000 1.037 367 T CA 1.513 63.628 62.100 0.025 0.000 1.144 367 T CB -0.403 68.479 68.868 0.023 0.000 0.864 367 T HN 0.158 nan 8.240 nan 0.000 0.444 368 F N 2.272 122.172 119.950 -0.083 0.000 2.102 368 F HA 0.010 4.536 4.527 -0.001 0.000 0.298 368 F C 2.461 178.186 175.800 -0.126 0.000 1.105 368 F CA 0.903 58.842 58.000 -0.101 0.000 1.239 368 F CB -0.914 38.024 39.000 -0.104 0.000 0.991 368 F HN 0.146 nan 8.300 nan 0.000 0.474 369 A N 0.435 123.393 122.820 0.229 0.000 1.902 369 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 369 A C 2.441 180.029 177.584 0.007 0.000 1.181 369 A CA 1.653 53.738 52.037 0.080 0.000 0.623 369 A CB -0.855 18.126 19.000 -0.031 0.000 0.818 369 A HN 0.462 nan 8.150 nan 0.000 0.443 370 R N -0.391 120.108 120.500 -0.002 0.000 2.073 370 R HA -0.160 4.180 4.340 -0.000 0.000 0.234 370 R C 2.216 178.489 176.300 -0.045 0.000 1.134 370 R CA 1.836 57.924 56.100 -0.021 0.000 0.952 370 R CB -0.241 30.050 30.300 -0.016 0.000 0.850 370 R HN 0.717 nan 8.270 nan 0.000 0.433 371 E N -0.580 119.579 120.200 -0.069 0.000 2.076 371 E HA -0.107 4.242 4.350 -0.000 0.000 0.190 371 E C 1.660 178.173 176.600 -0.145 0.000 0.979 371 E CA 1.032 57.371 56.400 -0.101 0.000 0.807 371 E CB 0.222 29.855 29.700 -0.112 0.000 0.761 371 E HN 0.365 nan 8.360 nan 0.000 0.454 372 M N -0.716 118.750 119.600 -0.224 0.000 2.470 372 M HA 0.223 4.703 4.480 -0.000 0.000 0.262 372 M C 0.962 177.140 176.300 -0.203 0.000 1.211 372 M CA 0.151 55.285 55.300 -0.277 0.000 1.125 372 M CB 1.339 33.602 32.600 -0.562 0.000 1.480 372 M HN -0.029 nan 8.290 nan 0.000 0.541 373 G N 2.130 110.864 108.800 -0.109 0.000 2.396 373 G HA2 0.345 4.305 3.960 -0.000 0.000 0.292 373 G HA3 0.345 4.305 3.960 -0.000 0.000 0.292 373 G C -0.320 174.538 174.900 -0.069 0.000 1.106 373 G CA -0.022 45.029 45.100 -0.082 0.000 1.055 373 G HN 0.303 nan 8.290 nan 0.000 0.424 374 E N 0.000 120.159 120.200 -0.069 0.000 2.725 374 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 374 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 374 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440