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 2dup_1_B DATA FIRST_RESID 53 DATA SEQUENCE HLKREHSLIK PYQGVGSSSM PLWDFQGSTI LTSQYVRLTP DERSKEGSIW DATA SEQUENCE NHQPCFLKDW EMHVHFKVHG TGKKNLHGDG IALWYTRDRL VPGPVFGSKD DATA SEQUENCE NFHGLAIFLD TYPNDETTER VFPYISVMVN NGSLSYDHSK DGRWTELAGc DATA SEQUENCE TADFRNRDHD TFLAVRYSRG RLTVMTDLED KNEWKNcIDI TGVRLPTGYY DATA SEQUENCE FGASAGTGDL SDNHDIISMK LFQLMVEXXX XXXXXDWTKI EPSVNFL 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 53 H HA 0.000 nan 4.556 nan 0.000 0.296 53 H C 0.000 175.461 175.328 0.221 0.000 0.993 53 H CA 0.000 56.174 56.048 0.210 0.000 1.023 53 H CB 0.000 29.895 29.762 0.222 0.000 1.292 54 L N 2.602 123.948 121.223 0.205 0.000 2.477 54 L HA 0.238 4.578 4.340 0.000 0.000 0.272 54 L C -0.119 176.710 176.870 -0.070 0.000 1.157 54 L CA -0.012 54.724 54.840 -0.173 0.000 0.889 54 L CB 0.333 42.260 42.059 -0.221 0.000 1.158 54 L HN -0.062 nan 8.230 nan 0.000 0.473 55 K N 5.131 125.494 120.400 -0.062 0.000 2.206 55 K HA 0.109 4.429 4.320 0.000 0.000 0.268 55 K C 0.867 177.487 176.600 0.033 0.000 1.111 55 K CA -0.212 56.107 56.287 0.053 0.000 0.955 55 K CB 0.762 33.386 32.500 0.206 0.000 1.406 55 K HN 0.519 nan 8.250 nan 0.000 0.427 56 R N 2.671 123.178 120.500 0.011 0.000 2.193 56 R HA -0.141 4.199 4.340 0.000 0.000 0.229 56 R C 1.559 177.886 176.300 0.045 0.000 1.110 56 R CA 1.617 57.734 56.100 0.029 0.000 0.988 56 R CB 0.120 30.434 30.300 0.023 0.000 0.871 56 R HN 0.578 nan 8.270 nan 0.000 0.458 57 E N -0.996 119.181 120.200 -0.038 0.000 2.347 57 E HA -0.179 4.171 4.350 0.000 0.000 0.196 57 E C 0.275 176.709 176.600 -0.276 0.000 1.008 57 E CA 1.111 57.412 56.400 -0.164 0.000 0.852 57 E CB -0.182 29.360 29.700 -0.263 0.000 0.783 57 E HN 0.541 nan 8.360 nan 0.000 0.505 58 H N 0.278 119.410 119.070 0.102 0.000 2.592 58 H HA 0.403 4.959 4.556 0.000 0.000 0.279 58 H C -0.153 175.348 175.328 0.288 0.000 1.089 58 H CA -0.154 55.980 56.048 0.144 0.000 1.150 58 H CB 0.797 30.668 29.762 0.181 0.000 1.575 58 H HN -0.014 nan 8.280 nan 0.000 0.547 59 S N 1.197 117.139 115.700 0.403 0.000 2.578 59 S HA 0.411 4.881 4.470 0.000 0.000 0.301 59 S C -0.425 174.512 174.600 0.562 0.000 1.091 59 S CA -0.683 57.747 58.200 0.382 0.000 1.032 59 S CB 2.432 65.708 63.200 0.126 0.000 1.064 59 S HN 0.150 nan 8.310 nan 0.000 0.508 60 L N 3.232 124.583 121.223 0.213 0.000 2.345 60 L HA 0.651 4.991 4.340 0.000 0.000 0.274 60 L C -1.548 175.360 176.870 0.062 0.000 0.999 60 L CA -0.090 54.694 54.840 -0.092 0.000 0.849 60 L CB 0.078 41.632 42.059 -0.842 0.000 1.220 60 L HN 0.621 nan 8.230 nan 0.000 0.422 61 I N 4.325 124.943 120.570 0.080 0.000 2.608 61 I HA 0.422 4.592 4.170 0.000 0.000 0.295 61 I C -0.385 175.496 176.117 -0.394 0.000 1.049 61 I CA -1.041 60.233 61.300 -0.043 0.000 1.063 61 I CB 2.153 40.148 38.000 -0.009 0.000 1.248 61 I HN 0.546 nan 8.210 nan 0.000 0.424 62 K N 4.763 124.752 120.400 -0.684 0.000 2.319 62 K HA 0.282 4.602 4.320 0.000 0.000 0.265 62 K C -2.197 174.079 176.600 -0.539 0.000 1.000 62 K CA -0.961 54.623 56.287 -1.172 0.000 0.943 62 K CB 0.073 32.071 32.500 -0.836 0.000 0.950 62 K HN 0.251 nan 8.250 nan 0.000 0.485 63 P HA 0.101 nan 4.420 nan 0.000 0.244 63 P C -1.313 175.804 177.300 -0.305 0.000 1.632 63 P CA -0.474 62.332 63.100 -0.490 0.000 0.944 63 P CB -0.460 31.131 31.700 -0.180 0.000 1.569 64 Y N -1.536 118.753 120.300 -0.019 0.000 3.380 64 Y HA -0.209 4.341 4.550 0.000 0.000 0.211 64 Y C 0.639 176.572 175.900 0.054 0.000 1.394 64 Y CA 0.064 58.163 58.100 -0.001 0.000 1.479 64 Y CB -3.168 35.262 38.460 -0.050 0.000 1.483 64 Y HN 0.196 nan 8.280 nan 0.000 0.566 65 Q N 0.209 120.077 119.800 0.114 0.000 2.141 65 Q HA 0.335 4.675 4.340 0.000 0.000 0.248 65 Q C 1.097 177.162 176.000 0.108 0.000 0.834 65 Q CA 0.214 56.083 55.803 0.110 0.000 1.096 65 Q CB 1.081 29.855 28.738 0.059 0.000 1.189 65 Q HN 0.539 nan 8.270 nan 0.000 0.471 66 G N 0.495 109.385 108.800 0.149 0.000 2.403 66 G HA2 0.436 4.396 3.960 0.000 0.000 0.259 66 G HA3 0.436 4.396 3.960 0.000 0.000 0.259 66 G C -0.222 174.757 174.900 0.131 0.000 1.244 66 G CA -0.217 44.966 45.100 0.138 0.000 0.849 66 G HN 0.146 nan 8.290 nan 0.000 0.532 67 V N 0.488 120.450 119.914 0.080 0.000 2.914 67 V HA 0.961 5.081 4.120 0.000 0.000 0.314 67 V C 0.718 176.833 176.094 0.035 0.000 1.084 67 V CA -0.391 61.938 62.300 0.049 0.000 0.963 67 V CB 1.373 33.213 31.823 0.029 0.000 1.025 67 V HN 0.987 nan 8.190 nan 0.000 0.432 68 G N 1.113 109.926 108.800 0.022 0.000 2.588 68 G HA2 0.388 4.348 3.960 0.000 0.000 0.278 68 G HA3 0.388 4.348 3.960 0.000 0.000 0.278 68 G C 1.059 175.970 174.900 0.019 0.000 1.307 68 G CA 0.125 45.239 45.100 0.023 0.000 1.016 68 G HN 1.587 nan 8.290 nan 0.000 0.503 69 S N -1.654 114.057 115.700 0.019 0.000 2.447 69 S HA -0.071 4.399 4.470 0.000 0.000 0.233 69 S C 1.970 176.581 174.600 0.017 0.000 1.006 69 S CA 1.474 59.683 58.200 0.016 0.000 0.957 69 S CB -0.022 63.187 63.200 0.015 0.000 0.773 69 S HN 0.346 nan 8.310 nan 0.000 0.507 70 S N 0.293 116.008 115.700 0.024 0.000 2.577 70 S HA 0.356 4.826 4.470 0.000 0.000 0.219 70 S C 0.737 175.343 174.600 0.010 0.000 0.962 70 S CA 0.492 58.704 58.200 0.021 0.000 0.921 70 S CB -0.607 62.614 63.200 0.036 0.000 0.789 70 S HN 0.688 nan 8.310 nan 0.000 0.497 71 S N 0.048 115.752 115.700 0.006 0.000 2.931 71 S HA -0.132 4.338 4.470 0.000 0.000 0.271 71 S C 0.053 174.639 174.600 -0.023 0.000 1.309 71 S CA 0.513 58.711 58.200 -0.003 0.000 1.181 71 S CB -1.388 61.812 63.200 -0.000 0.000 1.435 71 S HN 0.416 nan 8.310 nan 0.000 0.670 72 M N 1.673 121.242 119.600 -0.053 0.000 2.250 72 M HA 0.401 4.881 4.480 0.000 0.000 0.344 72 M C -2.219 174.006 176.300 -0.125 0.000 1.150 72 M CA -2.277 52.941 55.300 -0.137 0.000 1.147 72 M CB -0.643 31.781 32.600 -0.293 0.000 1.498 72 M HN -0.027 nan 8.290 nan 0.000 0.461 73 P HA -0.019 nan 4.420 nan 0.000 0.261 73 P C 0.819 178.106 177.300 -0.020 0.000 1.173 73 P CA 0.336 63.425 63.100 -0.018 0.000 0.760 73 P CB 0.294 31.993 31.700 -0.002 0.000 0.783 74 L N 0.749 122.032 121.223 0.100 0.000 2.201 74 L HA -0.043 4.297 4.340 0.000 0.000 0.212 74 L C 0.386 177.201 176.870 -0.091 0.000 1.105 74 L CA 1.267 56.136 54.840 0.049 0.000 0.775 74 L CB -0.203 41.932 42.059 0.127 0.000 0.913 74 L HN 0.457 nan 8.230 nan 0.000 0.440 75 W N -0.728 120.670 121.300 0.163 0.000 2.819 75 W HA 0.351 5.011 4.660 0.000 0.000 0.337 75 W C -0.729 175.885 176.519 0.159 0.000 1.077 75 W CA -0.821 56.644 57.345 0.200 0.000 1.226 75 W CB 1.174 30.760 29.460 0.210 0.000 1.419 75 W HN -0.229 nan 8.180 nan 0.000 0.502 76 D N 2.494 123.105 120.400 0.353 0.000 2.248 76 D HA 0.476 5.116 4.640 0.000 0.000 0.246 76 D C -0.710 175.736 176.300 0.244 0.000 1.027 76 D CA -0.408 53.667 54.000 0.124 0.000 0.853 76 D CB 1.832 42.655 40.800 0.038 0.000 1.243 76 D HN 0.168 nan 8.370 nan 0.000 0.462 77 F N -0.666 119.400 119.950 0.193 0.000 2.556 77 F HA 0.651 5.178 4.527 0.000 0.000 0.327 77 F C -0.304 175.577 175.800 0.136 0.000 1.059 77 F CA -0.949 57.153 58.000 0.168 0.000 0.953 77 F CB 1.621 40.683 39.000 0.104 0.000 1.227 77 F HN 0.009 nan 8.300 nan 0.000 0.478 78 Q N 1.260 121.282 119.800 0.369 0.000 2.418 78 Q HA 0.574 4.914 4.340 0.000 0.000 0.282 78 Q C -0.027 176.106 176.000 0.221 0.000 1.044 78 Q CA 0.044 55.989 55.803 0.237 0.000 0.813 78 Q CB 2.147 30.980 28.738 0.160 0.000 1.428 78 Q HN 1.444 nan 8.270 nan 0.000 0.402 79 G N 1.682 110.578 108.800 0.161 0.000 2.496 79 G HA2 -0.311 3.649 3.960 0.000 0.000 0.243 79 G HA3 -0.311 3.649 3.960 0.000 0.000 0.243 79 G C 0.455 175.422 174.900 0.112 0.000 1.176 79 G CA 0.566 45.737 45.100 0.118 0.000 0.940 79 G HN 1.178 nan 8.290 nan 0.000 0.573 80 S N -0.330 115.421 115.700 0.085 0.000 2.561 80 S HA 0.231 4.701 4.470 0.000 0.000 0.225 80 S C 1.138 175.761 174.600 0.038 0.000 0.977 80 S CA 1.581 59.817 58.200 0.059 0.000 0.926 80 S CB -0.289 62.940 63.200 0.048 0.000 0.769 80 S HN 1.218 nan 8.310 nan 0.000 0.533 81 T N 4.409 118.993 114.554 0.051 0.000 2.866 81 T HA 0.297 4.647 4.350 0.000 0.000 0.293 81 T C 0.184 174.778 174.700 -0.177 0.000 1.005 81 T CA 0.263 62.345 62.100 -0.029 0.000 1.162 81 T CB -0.288 68.600 68.868 0.034 0.000 0.968 81 T HN 0.550 nan 8.240 nan 0.000 0.530 82 I N 0.784 121.229 120.570 -0.209 0.000 2.689 82 I HA 0.638 4.808 4.170 0.000 0.000 0.299 82 I C -0.896 175.022 176.117 -0.331 0.000 1.059 82 I CA -1.511 59.617 61.300 -0.286 0.000 1.055 82 I CB 1.651 39.574 38.000 -0.128 0.000 1.243 82 I HN 0.381 nan 8.210 nan 0.000 0.425 83 L N 4.788 125.773 121.223 -0.396 0.000 2.289 83 L HA 0.590 4.930 4.340 0.000 0.000 0.285 83 L C 0.475 177.237 176.870 -0.180 0.000 1.049 83 L CA -0.392 54.269 54.840 -0.298 0.000 0.804 83 L CB 1.498 43.419 42.059 -0.230 0.000 1.195 83 L HN 0.852 nan 8.230 nan 0.000 0.428 84 T N -2.233 112.202 114.554 -0.197 0.000 2.905 84 T HA 0.241 4.591 4.350 0.000 0.000 0.283 84 T C 1.094 175.725 174.700 -0.114 0.000 1.031 84 T CA -0.015 61.949 62.100 -0.227 0.000 1.002 84 T CB 1.661 70.249 68.868 -0.466 0.000 1.200 84 T HN 0.592 nan 8.240 nan 0.000 0.560 85 S N -0.046 115.563 115.700 -0.152 0.000 2.402 85 S HA -0.131 4.339 4.470 0.000 0.000 0.229 85 S C 1.603 176.142 174.600 -0.103 0.000 1.021 85 S CA 0.668 58.807 58.200 -0.101 0.000 0.974 85 S CB -0.547 62.594 63.200 -0.098 0.000 0.800 85 S HN 0.653 nan 8.310 nan 0.000 0.484 86 Q N 0.121 119.787 119.800 -0.225 0.000 2.391 86 Q HA 0.292 4.632 4.340 0.000 0.000 0.211 86 Q C -0.392 175.646 176.000 0.064 0.000 0.908 86 Q CA 0.450 56.181 55.803 -0.121 0.000 0.920 86 Q CB 0.408 29.092 28.738 -0.089 0.000 1.056 86 Q HN 0.925 nan 8.270 nan 0.000 0.523 87 Y N -4.483 115.921 120.300 0.174 0.000 2.641 87 Y HA 0.534 5.084 4.550 0.000 0.000 0.333 87 Y C -0.794 174.923 175.900 -0.306 0.000 1.174 87 Y CA -1.651 56.443 58.100 -0.011 0.000 1.057 87 Y CB 0.593 39.010 38.460 -0.071 0.000 1.322 87 Y HN -0.358 nan 8.280 nan 0.000 0.457 88 V N 3.086 122.765 119.914 -0.391 0.000 2.368 88 V HA 0.378 4.498 4.120 0.000 0.000 0.266 88 V C 0.144 176.198 176.094 -0.066 0.000 1.045 88 V CA -0.408 61.663 62.300 -0.382 0.000 0.899 88 V CB 0.649 32.116 31.823 -0.593 0.000 1.006 88 V HN 0.735 nan 8.190 nan 0.000 0.470 89 R N 4.427 124.960 120.500 0.055 0.000 2.210 89 R HA 0.370 4.710 4.340 0.000 0.000 0.338 89 R C 0.776 177.064 176.300 -0.019 0.000 1.062 89 R CA -0.339 55.782 56.100 0.034 0.000 0.902 89 R CB 0.511 30.866 30.300 0.092 0.000 1.050 89 R HN 0.749 nan 8.270 nan 0.000 0.461 90 L N 2.304 123.523 121.223 -0.007 0.000 2.027 90 L HA -0.027 4.313 4.340 0.000 0.000 0.206 90 L C 0.967 177.867 176.870 0.050 0.000 1.074 90 L CA 1.274 56.124 54.840 0.017 0.000 0.745 90 L CB -0.238 41.834 42.059 0.023 0.000 0.898 90 L HN 0.698 nan 8.230 nan 0.000 0.433 91 T N -3.559 111.044 114.554 0.082 0.000 2.912 91 T HA 0.510 4.860 4.350 0.000 0.000 0.299 91 T C -2.792 171.925 174.700 0.028 0.000 1.052 91 T CA -2.026 60.126 62.100 0.086 0.000 0.996 91 T CB 2.488 71.460 68.868 0.173 0.000 1.070 91 T HN -0.237 nan 8.240 nan 0.000 0.465 92 P HA 0.267 nan 4.420 nan 0.000 0.277 92 P C -0.427 176.839 177.300 -0.057 0.000 1.276 92 P CA -0.259 62.817 63.100 -0.040 0.000 0.788 92 P CB 0.513 32.203 31.700 -0.017 0.000 1.114 93 D N 0.294 120.636 120.400 -0.096 0.000 2.801 93 D HA 0.089 4.729 4.640 0.000 0.000 0.232 93 D C -0.468 175.805 176.300 -0.045 0.000 1.128 93 D CA 0.330 54.273 54.000 -0.096 0.000 1.003 93 D CB -0.611 40.115 40.800 -0.123 0.000 1.110 93 D HN 0.227 nan 8.370 nan 0.000 0.477 94 E N 0.382 120.570 120.200 -0.020 0.000 2.340 94 E HA 0.371 4.721 4.350 0.000 0.000 0.273 94 E C -0.136 176.465 176.600 0.001 0.000 0.891 94 E CA -0.970 55.424 56.400 -0.009 0.000 0.757 94 E CB 2.142 31.839 29.700 -0.004 0.000 1.231 94 E HN 0.081 nan 8.360 nan 0.000 0.439 95 R N 0.621 121.117 120.500 -0.007 0.000 2.643 95 R HA 0.161 4.501 4.340 0.000 0.000 0.270 95 R C -0.131 176.168 176.300 -0.003 0.000 1.061 95 R CA 0.115 56.209 56.100 -0.010 0.000 1.107 95 R CB 0.382 30.668 30.300 -0.023 0.000 0.999 95 R HN 0.594 nan 8.270 nan 0.000 0.460 96 S N 0.968 116.666 115.700 -0.004 0.000 3.783 96 S HA -0.105 4.365 4.470 0.000 0.000 0.360 96 S C -0.657 173.950 174.600 0.011 0.000 1.006 96 S CA 0.954 59.151 58.200 -0.003 0.000 1.115 96 S CB -0.804 62.389 63.200 -0.011 0.000 0.893 96 S HN 0.456 nan 8.310 nan 0.000 0.475 97 K N 1.316 121.731 120.400 0.026 0.000 2.259 97 K HA 0.683 5.003 4.320 0.000 0.000 0.249 97 K C 0.062 176.692 176.600 0.050 0.000 0.942 97 K CA -0.525 55.786 56.287 0.039 0.000 0.816 97 K CB 1.582 34.111 32.500 0.048 0.000 1.155 97 K HN 0.420 nan 8.250 nan 0.000 0.428 98 E N -0.042 120.192 120.200 0.056 0.000 2.308 98 E HA 0.622 4.972 4.350 0.000 0.000 0.275 98 E C -0.810 175.841 176.600 0.085 0.000 0.890 98 E CA -0.936 55.507 56.400 0.071 0.000 0.754 98 E CB 2.429 32.171 29.700 0.070 0.000 1.207 98 E HN 0.713 nan 8.360 nan 0.000 0.426 99 G N 0.650 109.508 108.800 0.096 0.000 2.706 99 G HA2 0.587 4.547 3.960 0.000 0.000 0.297 99 G HA3 0.587 4.547 3.960 0.000 0.000 0.297 99 G C -1.040 173.934 174.900 0.124 0.000 1.403 99 G CA -0.509 44.656 45.100 0.107 0.000 0.954 99 G HN 0.438 nan 8.290 nan 0.000 0.500 100 S N -0.149 115.648 115.700 0.163 0.000 2.651 100 S HA 0.858 5.328 4.470 0.000 0.000 0.279 100 S C -1.165 173.538 174.600 0.172 0.000 1.148 100 S CA -0.830 57.457 58.200 0.146 0.000 0.837 100 S CB 2.092 65.460 63.200 0.280 0.000 1.138 100 S HN 1.305 nan 8.310 nan 0.000 0.478 101 I N 0.673 121.260 120.570 0.029 0.000 2.680 101 I HA 0.628 4.798 4.170 0.000 0.000 0.291 101 I C -2.399 173.777 176.117 0.098 0.000 1.244 101 I CA -0.516 60.901 61.300 0.196 0.000 1.042 101 I CB 1.421 39.500 38.000 0.132 0.000 1.277 101 I HN 0.895 nan 8.210 nan 0.000 0.423 102 W N 6.204 127.782 121.300 0.463 0.000 2.839 102 W HA 0.423 5.083 4.660 0.000 0.000 0.334 102 W C -0.083 176.540 176.519 0.174 0.000 1.064 102 W CA -0.482 57.059 57.345 0.326 0.000 1.236 102 W CB 1.477 30.962 29.460 0.042 0.000 1.405 102 W HN 0.384 nan 8.180 nan 0.000 0.478 103 N N 1.979 120.643 118.700 -0.061 0.000 2.412 103 N HA -0.136 4.604 4.740 0.000 0.000 0.258 103 N C 1.062 176.521 175.510 -0.086 0.000 1.236 103 N CA 0.286 52.921 53.050 -0.690 0.000 0.882 103 N CB 0.597 38.774 38.487 -0.518 0.000 1.066 103 N HN 0.686 nan 8.380 nan 0.000 0.465 104 H N 2.687 121.631 119.070 -0.209 0.000 2.428 104 H HA 0.028 4.584 4.556 0.000 0.000 0.296 104 H C -0.004 175.374 175.328 0.083 0.000 1.062 104 H CA 1.452 57.469 56.048 -0.052 0.000 1.350 104 H CB 0.428 30.152 29.762 -0.063 0.000 1.403 104 H HN 0.575 nan 8.280 nan 0.000 0.533 105 Q N 1.406 121.197 119.800 -0.016 0.000 2.271 105 Q HA 0.285 4.625 4.340 0.000 0.000 0.258 105 Q C -2.463 173.527 176.000 -0.018 0.000 0.936 105 Q CA -2.480 53.308 55.803 -0.024 0.000 0.909 105 Q CB 1.853 30.561 28.738 -0.049 0.000 1.253 105 Q HN 0.274 nan 8.270 nan 0.000 0.440 106 P HA -0.077 nan 4.420 nan 0.000 0.269 106 P C -0.840 176.130 177.300 -0.549 0.000 1.217 106 P CA -0.242 62.364 63.100 -0.823 0.000 0.783 106 P CB 0.542 31.683 31.700 -0.931 0.000 0.898 107 C N 3.345 122.174 119.300 -0.784 0.000 2.273 107 C HA 0.450 4.910 4.460 0.000 0.000 0.328 107 C C 0.433 175.055 174.990 -0.613 0.000 1.275 107 C CA -0.235 58.390 59.018 -0.655 0.000 1.704 107 C CB -1.817 25.463 27.740 -0.767 0.000 2.326 107 C HN 0.525 nan 8.230 nan 0.000 0.517 108 F N 4.897 124.836 119.950 -0.019 0.000 2.668 108 F HA 0.339 4.866 4.527 0.000 0.000 0.301 108 F C 0.759 176.606 175.800 0.077 0.000 1.106 108 F CA -0.361 57.662 58.000 0.038 0.000 1.289 108 F CB 0.024 39.036 39.000 0.021 0.000 1.006 108 F HN 0.369 nan 8.300 nan 0.000 0.535 109 L N 0.898 122.255 121.223 0.223 0.000 2.417 109 L HA 0.175 4.515 4.340 0.000 0.000 0.268 109 L C 1.112 178.221 176.870 0.398 0.000 1.158 109 L CA 0.037 55.057 54.840 0.300 0.000 0.819 109 L CB 1.186 43.470 42.059 0.375 0.000 1.112 109 L HN 0.199 nan 8.230 nan 0.000 0.458 110 K N 0.634 121.186 120.400 0.253 0.000 2.244 110 K HA 0.093 4.413 4.320 0.000 0.000 0.200 110 K C -0.617 176.096 176.600 0.189 0.000 1.052 110 K CA 0.557 56.973 56.287 0.214 0.000 0.980 110 K CB 0.333 32.725 32.500 -0.180 0.000 0.838 110 K HN 0.628 nan 8.250 nan 0.000 0.481 111 D N 0.391 120.857 120.400 0.109 0.000 2.686 111 D HA 0.220 4.860 4.640 0.000 0.000 0.249 111 D C -0.980 175.370 176.300 0.084 0.000 1.260 111 D CA -0.694 53.260 54.000 -0.078 0.000 0.910 111 D CB 0.945 41.697 40.800 -0.080 0.000 1.323 111 D HN 0.152 nan 8.370 nan 0.000 0.561 112 W N 0.776 122.151 121.300 0.125 0.000 3.029 112 W HA 0.700 5.360 4.660 -0.000 0.000 0.339 112 W C -1.102 175.491 176.519 0.123 0.000 1.198 112 W CA -1.064 56.365 57.345 0.140 0.000 1.148 112 W CB 1.346 30.912 29.460 0.178 0.000 1.451 112 W HN 0.279 nan 8.180 nan 0.000 0.564 113 E N 1.888 122.401 120.200 0.522 0.000 2.255 113 E HA 0.394 4.744 4.350 0.000 0.000 0.256 113 E C -1.604 175.283 176.600 0.478 0.000 0.887 113 E CA -0.783 55.868 56.400 0.419 0.000 0.782 113 E CB 1.761 31.617 29.700 0.260 0.000 1.214 113 E HN 0.378 nan 8.360 nan 0.000 0.417 114 M N 4.881 124.731 119.600 0.417 0.000 2.061 114 M HA 0.279 4.759 4.480 0.000 0.000 0.346 114 M C -1.579 174.936 176.300 0.358 0.000 1.112 114 M CA -0.225 55.212 55.300 0.227 0.000 1.021 114 M CB 0.598 33.163 32.600 -0.059 0.000 1.530 114 M HN 0.484 nan 8.290 nan 0.000 0.437 115 H N 3.811 123.021 119.070 0.235 0.000 2.517 115 H HA 0.563 5.120 4.556 0.000 0.000 0.317 115 H C -0.969 174.525 175.328 0.277 0.000 1.080 115 H CA -1.029 55.198 56.048 0.299 0.000 1.301 115 H CB 1.115 31.152 29.762 0.458 0.000 1.425 115 H HN 0.429 nan 8.280 nan 0.000 0.471 116 V N 4.021 124.169 119.914 0.389 0.000 2.378 116 V HA 0.052 4.172 4.120 0.000 0.000 0.288 116 V C -0.036 176.348 176.094 0.483 0.000 1.016 116 V CA -0.678 61.819 62.300 0.328 0.000 0.840 116 V CB 1.182 33.091 31.823 0.143 0.000 0.994 116 V HN 0.804 nan 8.190 nan 0.000 0.431 117 H N 6.091 125.313 119.070 0.254 0.000 2.652 117 H HA 0.603 5.159 4.556 0.000 0.000 0.298 117 H C -1.003 174.306 175.328 -0.032 0.000 1.076 117 H CA -0.658 55.348 56.048 -0.070 0.000 1.360 117 H CB 0.755 30.453 29.762 -0.106 0.000 1.421 117 H HN 0.649 nan 8.280 nan 0.000 0.464 118 F N 2.616 122.517 119.950 -0.081 0.000 2.650 118 F HA 0.598 5.125 4.527 0.000 0.000 0.320 118 F C -1.739 173.974 175.800 -0.146 0.000 1.091 118 F CA -1.423 56.479 58.000 -0.163 0.000 0.962 118 F CB 1.665 40.572 39.000 -0.155 0.000 1.363 118 F HN 0.324 nan 8.300 nan 0.000 0.482 119 K N 1.785 122.149 120.400 -0.061 0.000 2.581 119 K HA 0.637 4.957 4.320 0.000 0.000 0.249 119 K C -2.382 174.325 176.600 0.178 0.000 0.966 119 K CA -0.666 55.567 56.287 -0.089 0.000 0.811 119 K CB 2.312 34.704 32.500 -0.180 0.000 1.223 119 K HN 0.705 nan 8.250 nan 0.000 0.438 120 V N 5.045 125.106 119.914 0.245 0.000 2.350 120 V HA 0.466 4.586 4.120 0.000 0.000 0.285 120 V C -0.908 175.261 176.094 0.124 0.000 1.014 120 V CA -0.688 61.727 62.300 0.192 0.000 0.831 120 V CB 0.688 32.762 31.823 0.418 0.000 1.000 120 V HN 0.947 nan 8.190 nan 0.000 0.433 121 H N 1.990 120.964 119.070 -0.160 0.000 3.046 121 H HA 0.944 5.500 4.556 0.000 0.000 0.363 121 H C -0.305 174.920 175.328 -0.172 0.000 1.203 121 H CA -0.437 55.516 56.048 -0.159 0.000 1.169 121 H CB 2.299 31.971 29.762 -0.151 0.000 1.851 121 H HN 0.880 nan 8.280 nan 0.000 0.546 122 G N -0.471 108.259 108.800 -0.116 0.000 2.441 122 G HA2 0.327 4.287 3.960 0.000 0.000 0.294 122 G HA3 0.327 4.287 3.960 0.000 0.000 0.294 122 G C 0.209 175.075 174.900 -0.057 0.000 1.393 122 G CA -0.379 44.638 45.100 -0.137 0.000 0.796 122 G HN 0.998 nan 8.290 nan 0.000 0.494 123 T N -2.026 112.503 114.554 -0.042 0.000 3.081 123 T HA 0.311 4.661 4.350 0.000 0.000 0.255 123 T C 1.374 176.077 174.700 0.004 0.000 1.113 123 T CA 0.990 63.082 62.100 -0.014 0.000 1.082 123 T CB 0.014 68.874 68.868 -0.014 0.000 0.939 123 T HN 1.304 nan 8.240 nan 0.000 0.506 124 G N 1.761 110.572 108.800 0.018 0.000 2.299 124 G HA2 0.372 4.332 3.960 0.000 0.000 0.256 124 G HA3 0.372 4.332 3.960 0.000 0.000 0.256 124 G C -0.455 174.503 174.900 0.097 0.000 1.259 124 G CA -0.588 44.550 45.100 0.063 0.000 0.943 124 G HN 0.402 nan 8.290 nan 0.000 0.479 125 K N 2.318 122.760 120.400 0.071 0.000 2.154 125 K HA 0.391 4.711 4.320 0.000 0.000 0.264 125 K C 0.916 177.574 176.600 0.097 0.000 1.008 125 K CA -0.319 56.011 56.287 0.071 0.000 0.937 125 K CB 1.019 33.543 32.500 0.040 0.000 1.002 125 K HN 0.728 nan 8.250 nan 0.000 0.469 126 K N 0.461 120.918 120.400 0.095 0.000 1.844 126 K HA -0.380 3.940 4.320 0.000 0.000 0.160 126 K C 0.184 176.861 176.600 0.129 0.000 1.448 126 K CA 1.892 58.233 56.287 0.091 0.000 0.446 126 K CB -0.987 31.544 32.500 0.052 0.000 0.635 126 K HN 0.799 nan 8.250 nan 0.000 0.848 127 N N 0.967 119.695 118.700 0.047 0.000 2.314 127 N HA 0.141 4.881 4.740 0.000 0.000 0.200 127 N C -0.346 175.044 175.510 -0.200 0.000 1.135 127 N CA -0.166 52.841 53.050 -0.071 0.000 0.835 127 N CB 0.009 38.469 38.487 -0.044 0.000 0.989 127 N HN 0.153 nan 8.380 nan 0.000 0.478 128 L N 3.250 124.432 121.223 -0.068 0.000 2.423 128 L HA 0.224 4.564 4.340 0.000 0.000 0.249 128 L C -0.105 176.736 176.870 -0.049 0.000 1.276 128 L CA -0.179 54.613 54.840 -0.080 0.000 1.199 128 L CB -0.902 41.146 42.059 -0.018 0.000 1.407 128 L HN 0.358 nan 8.230 nan 0.000 0.410 129 H N -0.104 118.944 119.070 -0.037 0.000 2.987 129 H HA 0.789 5.345 4.556 0.000 0.000 0.316 129 H C -0.688 174.630 175.328 -0.017 0.000 1.380 129 H CA -0.618 55.413 56.048 -0.029 0.000 1.160 129 H CB 1.937 31.711 29.762 0.019 0.000 1.865 129 H HN 0.260 nan 8.280 nan 0.000 0.521 130 G N -0.033 108.906 108.800 0.232 0.000 2.313 130 G HA2 0.170 4.130 3.960 0.000 0.000 0.296 130 G HA3 0.170 4.130 3.960 0.000 0.000 0.296 130 G C -1.155 173.959 174.900 0.357 0.000 1.356 130 G CA -0.220 45.044 45.100 0.273 0.000 0.833 130 G HN 0.483 nan 8.290 nan 0.000 0.552 131 D N -0.638 119.974 120.400 0.353 0.000 2.422 131 D HA 0.441 5.081 4.640 0.000 0.000 0.218 131 D C 1.314 177.934 176.300 0.534 0.000 1.047 131 D CA 1.657 55.870 54.000 0.354 0.000 0.885 131 D CB 1.302 42.225 40.800 0.205 0.000 1.035 131 D HN 1.388 nan 8.370 nan 0.000 0.502 132 G N 0.052 109.069 108.800 0.361 0.000 2.359 132 G HA2 0.131 4.091 3.960 0.000 0.000 0.303 132 G HA3 0.131 4.091 3.960 0.000 0.000 0.303 132 G C -1.655 173.111 174.900 -0.223 0.000 1.293 132 G CA -0.941 44.291 45.100 0.221 0.000 0.964 132 G HN 0.024 nan 8.290 nan 0.000 0.531 133 I N 0.855 121.221 120.570 -0.340 0.000 2.530 133 I HA 0.684 4.854 4.170 0.000 0.000 0.297 133 I C 0.574 176.305 176.117 -0.644 0.000 1.011 133 I CA -0.806 60.249 61.300 -0.408 0.000 1.107 133 I CB 2.040 39.837 38.000 -0.339 0.000 1.285 133 I HN 0.966 nan 8.210 nan 0.000 0.436 134 A N 7.051 129.561 122.820 -0.517 0.000 2.350 134 A HA 0.896 5.216 4.320 0.000 0.000 0.324 134 A C -0.998 176.101 177.584 -0.808 0.000 1.118 134 A CA -0.523 51.082 52.037 -0.720 0.000 0.783 134 A CB 1.044 19.666 19.000 -0.631 0.000 1.236 134 A HN 0.651 nan 8.150 nan 0.000 0.457 135 L N 0.668 121.318 121.223 -0.955 0.000 2.346 135 L HA 0.624 4.964 4.340 0.000 0.000 0.274 135 L C -1.204 175.216 176.870 -0.749 0.000 1.007 135 L CA -0.376 54.068 54.840 -0.660 0.000 0.818 135 L CB 1.792 43.618 42.059 -0.388 0.000 1.284 135 L HN 0.853 nan 8.230 nan 0.000 0.424 136 W N 1.526 122.772 121.300 -0.089 0.000 2.844 136 W HA 0.458 5.118 4.660 0.000 0.000 0.340 136 W C -1.055 175.630 176.519 0.277 0.000 1.093 136 W CA -0.567 56.794 57.345 0.027 0.000 1.212 136 W CB 1.768 31.208 29.460 -0.033 0.000 1.422 136 W HN 0.233 nan 8.180 nan 0.000 0.515 137 Y N 3.274 123.838 120.300 0.440 0.000 2.541 137 Y HA 0.461 5.011 4.550 0.000 0.000 0.350 137 Y C -0.416 175.734 175.900 0.417 0.000 1.075 137 Y CA -0.825 57.461 58.100 0.309 0.000 1.302 137 Y CB 0.438 39.033 38.460 0.226 0.000 1.094 137 Y HN 0.364 nan 8.280 nan 0.000 0.579 138 T N 0.324 114.942 114.554 0.107 0.000 2.916 138 T HA 0.413 4.763 4.350 0.000 0.000 0.292 138 T C 0.821 175.060 174.700 -0.768 0.000 1.064 138 T CA -0.842 61.177 62.100 -0.136 0.000 1.011 138 T CB 2.037 70.985 68.868 0.134 0.000 1.152 138 T HN 0.611 nan 8.240 nan 0.000 0.510 139 R N 0.307 120.058 120.500 -1.249 0.000 2.093 139 R HA 0.143 4.483 4.340 0.000 0.000 0.224 139 R C -0.349 175.721 176.300 -0.384 0.000 1.101 139 R CA 0.582 56.066 56.100 -1.026 0.000 0.979 139 R CB -0.499 29.233 30.300 -0.946 0.000 0.877 139 R HN 0.501 nan 8.270 nan 0.000 0.441 140 D N 2.240 122.397 120.400 -0.405 0.000 2.264 140 D HA 0.100 4.740 4.640 0.000 0.000 0.250 140 D C -0.175 175.624 176.300 -0.835 0.000 1.113 140 D CA -0.182 53.533 54.000 -0.475 0.000 0.871 140 D CB 1.209 41.788 40.800 -0.367 0.000 1.167 140 D HN 0.335 nan 8.370 nan 0.000 0.447 141 R N 1.117 120.960 120.500 -1.095 0.000 2.873 141 R HA 0.560 4.901 4.340 0.000 0.000 0.264 141 R C -0.018 175.439 176.300 -1.404 0.000 1.026 141 R CA -0.841 54.172 56.100 -1.811 0.000 1.002 141 R CB 0.999 30.424 30.300 -1.459 0.000 1.174 141 R HN 0.406 nan 8.270 nan 0.000 0.488 142 L N 0.024 120.207 121.223 -1.733 0.000 3.678 142 L HA -0.174 4.166 4.340 0.000 0.000 0.425 142 L C -1.047 175.556 176.870 -0.445 0.000 1.240 142 L CA 0.088 54.503 54.840 -0.708 0.000 0.876 142 L CB -1.377 40.435 42.059 -0.411 0.000 1.766 142 L HN 0.410 nan 8.230 nan 0.000 0.917 143 V N -0.375 119.262 119.914 -0.461 0.000 2.357 143 V HA 0.464 4.584 4.120 0.000 0.000 0.284 143 V C -1.695 174.316 176.094 -0.138 0.000 1.018 143 V CA -1.439 60.706 62.300 -0.259 0.000 0.841 143 V CB 1.518 33.183 31.823 -0.264 0.000 0.991 143 V HN -0.031 nan 8.190 nan 0.000 0.437 144 P HA 0.633 nan 4.420 nan 0.000 0.274 144 P C 0.196 177.496 177.300 0.000 0.000 1.246 144 P CA 0.122 63.227 63.100 0.008 0.000 0.795 144 P CB 1.259 32.972 31.700 0.021 0.000 1.006 145 G N -0.025 108.796 108.800 0.035 0.000 2.427 145 G HA2 0.367 4.327 3.960 0.000 0.000 0.306 145 G HA3 0.367 4.327 3.960 0.000 0.000 0.306 145 G C -2.753 172.190 174.900 0.072 0.000 1.280 145 G CA -0.608 44.520 45.100 0.046 0.000 0.837 145 G HN 0.213 nan 8.290 nan 0.000 0.482 146 P HA 0.187 nan 4.420 nan 0.000 0.251 146 P C 0.349 177.747 177.300 0.163 0.000 1.223 146 P CA 0.220 63.369 63.100 0.083 0.000 0.796 146 P CB 0.528 32.270 31.700 0.070 0.000 1.068 147 V N 2.247 122.269 119.914 0.180 0.000 2.267 147 V HA 0.183 4.303 4.120 0.000 0.000 0.254 147 V C 0.079 176.320 176.094 0.246 0.000 1.144 147 V CA -0.499 61.857 62.300 0.094 0.000 0.992 147 V CB -2.134 29.814 31.823 0.210 0.000 1.199 147 V HN 0.036 nan 8.190 nan 0.000 0.493 148 F N 3.306 123.317 119.950 0.101 0.000 2.829 148 F HA -0.212 4.315 4.527 0.000 0.000 0.237 148 F C 1.642 177.533 175.800 0.152 0.000 1.017 148 F CA 1.043 59.092 58.000 0.081 0.000 0.882 148 F CB -1.680 37.332 39.000 0.021 0.000 0.795 148 F HN 0.776 nan 8.300 nan 0.000 0.848 149 G N -0.848 108.083 108.800 0.219 0.000 2.184 149 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 149 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 149 G C 0.296 175.308 174.900 0.187 0.000 0.975 149 G CA 0.440 45.650 45.100 0.183 0.000 0.642 149 G HN 1.011 nan 8.290 nan 0.000 0.536 150 S N -0.558 115.268 115.700 0.210 0.000 2.709 150 S HA 0.667 5.137 4.470 0.000 0.000 0.302 150 S C 0.338 174.922 174.600 -0.028 0.000 1.127 150 S CA 0.118 58.336 58.200 0.031 0.000 0.905 150 S CB 0.936 63.991 63.200 -0.242 0.000 1.151 150 S HN 0.900 nan 8.310 nan 0.000 0.510 151 K N 1.528 121.846 120.400 -0.136 0.000 2.436 151 K HA 0.164 4.484 4.320 0.000 0.000 0.275 151 K C -0.193 176.466 176.600 0.098 0.000 0.999 151 K CA -0.299 55.969 56.287 -0.031 0.000 0.980 151 K CB 0.267 32.728 32.500 -0.065 0.000 0.919 151 K HN 0.440 nan 8.250 nan 0.000 0.484 152 D N 1.752 122.270 120.400 0.197 0.000 2.393 152 D HA 0.009 4.649 4.640 0.000 0.000 0.246 152 D C -0.231 176.261 176.300 0.320 0.000 1.275 152 D CA 0.105 54.306 54.000 0.336 0.000 0.979 152 D CB 0.108 41.064 40.800 0.261 0.000 1.101 152 D HN 0.832 nan 8.370 nan 0.000 0.505 153 N N -0.899 117.965 118.700 0.274 0.000 2.693 153 N HA -0.271 4.469 4.740 0.000 0.000 0.249 153 N C -0.204 175.336 175.510 0.049 0.000 1.119 153 N CA 0.576 53.674 53.050 0.079 0.000 0.717 153 N CB -1.846 36.676 38.487 0.059 0.000 1.071 153 N HN 0.317 nan 8.380 nan 0.000 0.555 154 F N -0.637 119.351 119.950 0.063 0.000 2.480 154 F HA 0.343 4.870 4.527 0.000 0.000 0.319 154 F C 0.973 176.788 175.800 0.025 0.000 1.230 154 F CA -0.485 57.557 58.000 0.070 0.000 1.285 154 F CB 0.551 39.609 39.000 0.096 0.000 1.208 154 F HN 0.012 nan 8.300 nan 0.000 0.579 155 H N 0.875 120.009 119.070 0.107 0.000 2.587 155 H HA 0.555 5.111 4.556 0.000 0.000 0.325 155 H C 0.447 175.915 175.328 0.233 0.000 1.012 155 H CA -0.105 55.978 56.048 0.058 0.000 1.213 155 H CB 0.931 30.705 29.762 0.019 0.000 1.431 155 H HN 1.075 nan 8.280 nan 0.000 0.492 156 G N 1.920 110.984 108.800 0.439 0.000 2.255 156 G HA2 -0.101 3.859 3.960 0.000 0.000 0.216 156 G HA3 -0.101 3.859 3.960 0.000 0.000 0.216 156 G C -1.900 173.343 174.900 0.572 0.000 1.307 156 G CA -0.856 44.611 45.100 0.612 0.000 1.162 156 G HN 0.482 nan 8.290 nan 0.000 0.494 157 L N 1.034 122.622 121.223 0.609 0.000 2.317 157 L HA 0.910 5.250 4.340 0.000 0.000 0.281 157 L C 0.391 177.477 176.870 0.360 0.000 1.024 157 L CA 0.149 55.259 54.840 0.451 0.000 0.810 157 L CB 1.327 43.588 42.059 0.337 0.000 1.240 157 L HN 1.850 nan 8.230 nan 0.000 0.427 158 A N 5.500 128.357 122.820 0.063 0.000 2.343 158 A HA 0.800 5.120 4.320 0.000 0.000 0.316 158 A C -1.163 175.905 177.584 -0.859 0.000 1.104 158 A CA -0.429 51.186 52.037 -0.704 0.000 0.768 158 A CB 0.782 19.071 19.000 -1.185 0.000 1.213 158 A HN 0.581 nan 8.150 nan 0.000 0.456 159 I N 2.654 122.683 120.570 -0.901 0.000 2.354 159 I HA 0.396 4.566 4.170 0.000 0.000 0.286 159 I C -1.140 174.452 176.117 -0.875 0.000 1.007 159 I CA 0.019 60.885 61.300 -0.724 0.000 1.167 159 I CB 0.776 38.523 38.000 -0.422 0.000 1.320 159 I HN 0.429 nan 8.210 nan 0.000 0.458 160 F N 6.630 126.331 119.950 -0.415 0.000 2.410 160 F HA 0.467 4.994 4.527 0.000 0.000 0.349 160 F C -0.086 175.468 175.800 -0.411 0.000 1.117 160 F CA -0.936 56.736 58.000 -0.546 0.000 1.104 160 F CB 0.773 39.561 39.000 -0.353 0.000 1.122 160 F HN 0.146 nan 8.300 nan 0.000 0.483 161 L N 3.760 124.779 121.223 -0.340 0.000 2.353 161 L HA 0.288 4.628 4.340 0.000 0.000 0.269 161 L C -0.360 176.575 176.870 0.109 0.000 1.085 161 L CA -0.163 54.568 54.840 -0.182 0.000 0.938 161 L CB 0.131 41.819 42.059 -0.618 0.000 1.312 161 L HN 0.413 nan 8.230 nan 0.000 0.429 162 D N 0.467 121.071 120.400 0.339 0.000 2.317 162 D HA 0.204 4.844 4.640 0.000 0.000 0.234 162 D C 1.140 177.843 176.300 0.673 0.000 1.112 162 D CA -0.147 54.174 54.000 0.534 0.000 0.840 162 D CB 1.509 42.706 40.800 0.662 0.000 1.078 162 D HN 0.492 nan 8.370 nan 0.000 0.486 163 T N 1.049 115.965 114.554 0.605 0.000 3.040 163 T HA 0.096 4.446 4.350 0.000 0.000 0.250 163 T C 0.257 175.204 174.700 0.412 0.000 1.058 163 T CA -0.036 62.388 62.100 0.541 0.000 0.988 163 T CB -0.211 68.979 68.868 0.538 0.000 0.993 163 T HN 0.311 nan 8.240 nan 0.000 0.519 164 Y N 2.937 123.292 120.300 0.091 0.000 2.331 164 Y HA 0.533 5.083 4.550 0.000 0.000 0.334 164 Y C -2.953 172.612 175.900 -0.557 0.000 0.960 164 Y CA -3.159 54.800 58.100 -0.235 0.000 1.130 164 Y CB 2.163 40.556 38.460 -0.111 0.000 1.164 164 Y HN -0.038 nan 8.280 nan 0.000 0.458 165 P HA 0.266 nan 4.420 nan 0.000 0.284 165 P C -0.574 176.153 177.300 -0.955 0.000 1.343 165 P CA 0.170 62.460 63.100 -1.350 0.000 0.826 165 P CB 0.848 31.799 31.700 -1.249 0.000 0.956 166 N N 1.369 119.794 118.700 -0.457 0.000 2.216 166 N HA -0.110 4.630 4.740 0.000 0.000 0.183 166 N C 0.606 176.018 175.510 -0.162 0.000 1.017 166 N CA 0.666 53.599 53.050 -0.195 0.000 0.861 166 N CB -0.158 38.325 38.487 -0.005 0.000 0.986 166 N HN 0.431 nan 8.380 nan 0.000 0.428 167 D N 0.952 121.260 120.400 -0.152 0.000 2.346 167 D HA -0.028 4.612 4.640 0.000 0.000 0.267 167 D C 0.412 176.648 176.300 -0.108 0.000 1.320 167 D CA 0.285 54.232 54.000 -0.088 0.000 0.951 167 D CB 0.515 41.285 40.800 -0.049 0.000 1.079 167 D HN 0.133 nan 8.370 nan 0.000 0.509 168 E N 0.939 121.092 120.200 -0.080 0.000 2.160 168 E HA -0.133 4.217 4.350 0.000 0.000 0.195 168 E C 1.244 177.815 176.600 -0.048 0.000 0.991 168 E CA 1.284 57.641 56.400 -0.071 0.000 0.810 168 E CB 0.187 29.862 29.700 -0.042 0.000 0.742 168 E HN 0.530 nan 8.360 nan 0.000 0.466 169 T N -2.063 112.475 114.554 -0.027 0.000 3.258 169 T HA 0.225 4.575 4.350 0.000 0.000 0.259 169 T C 0.088 174.785 174.700 -0.004 0.000 0.963 169 T CA -0.477 61.618 62.100 -0.009 0.000 0.919 169 T CB 0.467 69.339 68.868 0.007 0.000 1.110 169 T HN -0.111 nan 8.240 nan 0.000 0.550 170 T N 0.175 114.721 114.554 -0.013 0.000 2.942 170 T HA 0.487 4.837 4.350 0.000 0.000 0.289 170 T C -0.067 174.631 174.700 -0.005 0.000 1.044 170 T CA -0.595 61.499 62.100 -0.011 0.000 1.023 170 T CB 2.003 70.865 68.868 -0.011 0.000 1.123 170 T HN 0.288 nan 8.240 nan 0.000 0.512 171 E N 0.407 120.597 120.200 -0.016 0.000 2.660 171 E HA 0.222 4.572 4.350 0.000 0.000 0.216 171 E C 0.060 176.643 176.600 -0.028 0.000 0.986 171 E CA -0.259 56.134 56.400 -0.011 0.000 1.037 171 E CB 0.582 30.276 29.700 -0.010 0.000 1.041 171 E HN 0.343 nan 8.360 nan 0.000 0.480 172 R N 1.146 121.607 120.500 -0.064 0.000 2.489 172 R HA 0.152 4.492 4.340 0.000 0.000 0.287 172 R C -0.222 176.041 176.300 -0.060 0.000 1.053 172 R CA -0.070 55.932 56.100 -0.164 0.000 1.036 172 R CB 0.925 30.974 30.300 -0.419 0.000 0.966 172 R HN -0.074 nan 8.270 nan 0.000 0.432 173 V N 4.942 124.815 119.914 -0.069 0.000 2.530 173 V HA 0.206 4.326 4.120 0.000 0.000 0.282 173 V C 0.036 176.105 176.094 -0.042 0.000 1.048 173 V CA 0.038 62.352 62.300 0.022 0.000 0.997 173 V CB 0.349 32.192 31.823 0.033 0.000 0.987 173 V HN 0.462 nan 8.190 nan 0.000 0.477 174 F N 4.396 124.371 119.950 0.040 0.000 2.470 174 F HA 0.605 5.132 4.527 0.000 0.000 0.329 174 F C -1.781 174.033 175.800 0.024 0.000 1.072 174 F CA -2.224 55.815 58.000 0.065 0.000 0.989 174 F CB 1.490 40.515 39.000 0.041 0.000 1.193 174 F HN 0.350 nan 8.300 nan 0.000 0.481 175 P HA 0.058 nan 4.420 nan 0.000 0.272 175 P C -1.730 175.607 177.300 0.060 0.000 1.223 175 P CA 0.003 63.196 63.100 0.155 0.000 0.784 175 P CB 0.355 31.821 31.700 -0.390 0.000 0.923 176 Y N 1.672 121.906 120.300 -0.110 0.000 2.338 176 Y HA 0.487 5.037 4.550 0.000 0.000 0.333 176 Y C -0.638 175.290 175.900 0.047 0.000 0.968 176 Y CA -0.796 57.182 58.100 -0.203 0.000 1.123 176 Y CB 0.976 39.048 38.460 -0.646 0.000 1.165 176 Y HN 0.199 nan 8.280 nan 0.000 0.452 177 I N 6.315 126.702 120.570 -0.305 0.000 2.304 177 I HA 0.363 4.533 4.170 0.000 0.000 0.291 177 I C -0.225 175.664 176.117 -0.380 0.000 1.018 177 I CA -0.159 61.008 61.300 -0.222 0.000 1.260 177 I CB 0.748 38.647 38.000 -0.169 0.000 1.390 177 I HN 0.663 nan 8.210 nan 0.000 0.475 178 S N 6.083 121.716 115.700 -0.112 0.000 2.632 178 S HA 0.847 5.317 4.470 0.000 0.000 0.289 178 S C -0.567 174.014 174.600 -0.030 0.000 1.115 178 S CA -0.756 57.437 58.200 -0.012 0.000 0.889 178 S CB 2.157 65.518 63.200 0.268 0.000 1.116 178 S HN 0.428 nan 8.310 nan 0.000 0.486 179 V N -0.795 119.109 119.914 -0.017 0.000 2.815 179 V HA 0.872 4.992 4.120 0.000 0.000 0.314 179 V C -0.554 175.567 176.094 0.043 0.000 1.064 179 V CA -0.894 61.356 62.300 -0.083 0.000 0.952 179 V CB 1.450 33.229 31.823 -0.074 0.000 1.020 179 V HN 1.161 nan 8.190 nan 0.000 0.439 180 M N 3.252 122.868 119.600 0.026 0.000 2.433 180 M HA 0.783 5.263 4.480 0.000 0.000 0.290 180 M C -2.249 174.163 176.300 0.187 0.000 1.173 180 M CA -0.463 54.954 55.300 0.195 0.000 0.905 180 M CB 2.354 35.232 32.600 0.464 0.000 1.692 180 M HN 0.643 nan 8.290 nan 0.000 0.462 181 V N 4.024 124.013 119.914 0.124 0.000 2.540 181 V HA 0.629 4.749 4.120 0.000 0.000 0.302 181 V C -0.841 175.234 176.094 -0.033 0.000 1.035 181 V CA -0.692 61.660 62.300 0.087 0.000 0.873 181 V CB 2.013 33.869 31.823 0.055 0.000 0.992 181 V HN 0.879 nan 8.190 nan 0.000 0.428 182 N N 3.063 121.686 118.700 -0.128 0.000 2.225 182 N HA 0.371 5.111 4.740 0.000 0.000 0.298 182 N C -0.169 175.195 175.510 -0.244 0.000 1.076 182 N CA -0.539 52.313 53.050 -0.331 0.000 0.792 182 N CB 2.226 40.175 38.487 -0.897 0.000 1.498 182 N HN 0.694 nan 8.380 nan 0.000 0.474 183 N N 1.692 120.238 118.700 -0.257 0.000 2.234 183 N HA 0.216 4.956 4.740 0.000 0.000 0.227 183 N C 0.844 176.020 175.510 -0.557 0.000 1.151 183 N CA 0.464 53.376 53.050 -0.229 0.000 0.865 183 N CB 0.238 38.678 38.487 -0.078 0.000 1.066 183 N HN 0.777 nan 8.380 nan 0.000 0.515 184 G N -0.061 108.302 108.800 -0.728 0.000 2.232 184 G HA2 -0.345 3.615 3.960 0.000 0.000 0.226 184 G HA3 -0.345 3.615 3.960 0.000 0.000 0.226 184 G C 1.010 175.744 174.900 -0.278 0.000 0.996 184 G CA 0.544 45.224 45.100 -0.700 0.000 0.626 184 G HN 0.676 nan 8.290 nan 0.000 0.509 185 S N -0.148 115.427 115.700 -0.209 0.000 2.470 185 S HA 0.486 4.956 4.470 0.000 0.000 0.222 185 S C 1.201 175.756 174.600 -0.075 0.000 1.024 185 S CA 0.286 58.424 58.200 -0.103 0.000 0.931 185 S CB 0.081 63.236 63.200 -0.074 0.000 0.791 185 S HN 0.550 nan 8.310 nan 0.000 0.513 186 L N 2.017 123.177 121.223 -0.104 0.000 2.436 186 L HA 0.471 4.811 4.340 0.000 0.000 0.265 186 L C 0.440 177.317 176.870 0.012 0.000 1.168 186 L CA -0.373 54.441 54.840 -0.044 0.000 0.815 186 L CB 1.127 43.156 42.059 -0.050 0.000 1.109 186 L HN 0.164 nan 8.230 nan 0.000 0.462 187 S N 0.742 116.487 115.700 0.075 0.000 2.503 187 S HA 0.363 4.833 4.470 0.000 0.000 0.301 187 S C -0.943 173.775 174.600 0.197 0.000 1.087 187 S CA -0.557 57.728 58.200 0.142 0.000 1.042 187 S CB 0.763 64.025 63.200 0.105 0.000 1.043 187 S HN 0.357 nan 8.310 nan 0.000 0.489 188 Y N 3.588 123.979 120.300 0.152 0.000 2.436 188 Y HA 0.294 4.844 4.550 0.000 0.000 0.336 188 Y C 0.071 175.950 175.900 -0.035 0.000 1.049 188 Y CA -0.191 57.948 58.100 0.065 0.000 1.294 188 Y CB 0.499 38.963 38.460 0.007 0.000 1.179 188 Y HN 0.584 nan 8.280 nan 0.000 0.520 189 D N 4.744 124.799 120.400 -0.575 0.000 2.380 189 D HA 0.112 4.752 4.640 0.000 0.000 0.230 189 D C 0.420 176.365 176.300 -0.592 0.000 1.154 189 D CA 0.116 53.893 54.000 -0.371 0.000 0.859 189 D CB 0.402 41.107 40.800 -0.159 0.000 1.045 189 D HN 0.785 nan 8.370 nan 0.000 0.495 190 H N 0.790 119.701 119.070 -0.266 0.000 2.363 190 H HA -0.097 4.459 4.556 0.000 0.000 0.301 190 H C 2.137 177.406 175.328 -0.098 0.000 1.074 190 H CA 1.832 57.796 56.048 -0.140 0.000 1.354 190 H CB 0.307 30.062 29.762 -0.010 0.000 1.397 190 H HN 0.411 nan 8.280 nan 0.000 0.516 191 S N 0.237 115.971 115.700 0.056 0.000 2.442 191 S HA -0.083 4.387 4.470 0.000 0.000 0.236 191 S C 1.462 176.062 174.600 -0.002 0.000 1.007 191 S CA 0.935 59.152 58.200 0.029 0.000 0.965 191 S CB 0.087 63.306 63.200 0.032 0.000 0.773 191 S HN 0.220 nan 8.310 nan 0.000 0.504 192 K N 0.902 121.284 120.400 -0.030 0.000 2.399 192 K HA 0.162 4.482 4.320 0.000 0.000 0.204 192 K C -0.515 176.026 176.600 -0.099 0.000 1.023 192 K CA 0.164 56.432 56.287 -0.031 0.000 1.127 192 K CB 0.073 32.606 32.500 0.055 0.000 0.856 192 K HN 0.274 nan 8.250 nan 0.000 0.514 193 D N 1.036 121.372 120.400 -0.106 0.000 2.811 193 D HA -0.179 4.462 4.640 0.000 0.000 0.231 193 D C 0.657 176.856 176.300 -0.169 0.000 1.157 193 D CA 1.409 55.377 54.000 -0.053 0.000 0.716 193 D CB -1.375 39.515 40.800 0.151 0.000 1.077 193 D HN 0.548 nan 8.370 nan 0.000 0.428 194 G N 0.448 108.944 108.800 -0.506 0.000 2.273 194 G HA2 -0.431 3.529 3.960 0.000 0.000 0.280 194 G HA3 -0.431 3.529 3.960 0.000 0.000 0.280 194 G C 0.923 175.744 174.900 -0.132 0.000 1.047 194 G CA 0.814 45.622 45.100 -0.487 0.000 0.869 194 G HN 0.573 nan 8.290 nan 0.000 0.502 195 R N -1.293 119.067 120.500 -0.233 0.000 2.148 195 R HA 0.028 4.368 4.340 0.000 0.000 0.223 195 R C 1.557 177.544 176.300 -0.521 0.000 1.088 195 R CA 1.216 57.059 56.100 -0.427 0.000 0.985 195 R CB -0.093 29.804 30.300 -0.671 0.000 0.880 195 R HN 0.632 nan 8.270 nan 0.000 0.451 196 W N -0.492 120.808 121.300 0.000 0.000 3.330 196 W HA 0.117 4.777 4.660 -0.000 0.000 0.348 196 W C 0.976 177.510 176.519 0.025 0.000 1.205 196 W CA 0.069 57.422 57.345 0.012 0.000 1.841 196 W CB 0.864 30.322 29.460 -0.004 0.000 1.084 196 W HN 0.095 nan 8.180 nan 0.000 0.665 197 T N -3.884 110.782 114.554 0.186 0.000 2.986 197 T HA 0.052 4.402 4.350 0.000 0.000 0.264 197 T C 0.546 175.354 174.700 0.180 0.000 0.964 197 T CA -0.360 61.843 62.100 0.172 0.000 0.895 197 T CB -0.154 68.821 68.868 0.179 0.000 1.163 197 T HN 0.159 nan 8.240 nan 0.000 0.517 198 E N 1.665 121.969 120.200 0.174 0.000 2.392 198 E HA 0.380 4.730 4.350 0.000 0.000 0.259 198 E C 0.347 177.021 176.600 0.123 0.000 1.108 198 E CA -0.637 55.873 56.400 0.183 0.000 0.916 198 E CB 0.883 30.699 29.700 0.193 0.000 0.989 198 E HN 0.336 nan 8.360 nan 0.000 0.432 199 L N 0.534 121.824 121.223 0.111 0.000 2.435 199 L HA 0.480 4.820 4.340 0.000 0.000 0.195 199 L C 0.830 177.747 176.870 0.079 0.000 1.072 199 L CA 0.299 55.191 54.840 0.087 0.000 0.833 199 L CB -0.081 42.020 42.059 0.069 0.000 1.081 199 L HN 0.687 nan 8.230 nan 0.000 0.485 200 A N -0.658 122.202 122.820 0.067 0.000 2.583 200 A HA 0.863 5.183 4.320 0.000 0.000 0.289 200 A C -0.751 176.844 177.584 0.018 0.000 1.151 200 A CA 0.012 52.078 52.037 0.048 0.000 0.695 200 A CB 1.471 20.482 19.000 0.019 0.000 1.290 200 A HN 0.195 nan 8.150 nan 0.000 0.419 201 G N -1.991 106.785 108.800 -0.040 0.000 2.349 201 G HA2 0.654 4.614 3.960 0.000 0.000 0.294 201 G HA3 0.654 4.614 3.960 0.000 0.000 0.294 201 G C -0.814 173.866 174.900 -0.367 0.000 1.380 201 G CA 0.356 45.280 45.100 -0.293 0.000 0.811 201 G HN 2.582 nan 8.290 nan 0.000 0.519 202 c N -1.633 116.527 118.600 -0.734 0.000 3.239 202 c HA 0.850 5.420 4.570 0.000 0.000 0.329 202 c C 0.172 174.010 174.090 -0.420 0.000 1.252 202 c CA -0.530 55.575 56.329 -0.373 0.000 1.323 202 c CB 1.070 43.482 42.510 -0.163 0.000 1.663 202 c HN 1.022 nan 8.230 nan 0.000 0.487 203 T N 2.445 116.971 114.554 -0.048 0.000 2.884 203 T HA 0.592 4.942 4.350 0.000 0.000 0.298 203 T C 0.205 174.919 174.700 0.022 0.000 0.998 203 T CA 0.661 62.783 62.100 0.037 0.000 1.124 203 T CB 0.770 69.684 68.868 0.076 0.000 0.931 203 T HN 1.577 nan 8.240 nan 0.000 0.531 204 A N 2.616 125.469 122.820 0.055 0.000 2.408 204 A HA 0.503 4.823 4.320 0.000 0.000 0.295 204 A C -0.715 176.907 177.584 0.064 0.000 1.040 204 A CA -0.787 51.333 52.037 0.138 0.000 0.707 204 A CB 1.212 20.387 19.000 0.291 0.000 1.235 204 A HN 0.659 nan 8.150 nan 0.000 0.418 205 D N 2.696 123.142 120.400 0.076 0.000 2.522 205 D HA 0.338 4.978 4.640 0.000 0.000 0.218 205 D C 0.345 176.691 176.300 0.078 0.000 1.149 205 D CA -0.275 53.725 54.000 0.001 0.000 0.981 205 D CB -0.424 40.399 40.800 0.039 0.000 1.041 205 D HN 0.435 nan 8.370 nan 0.000 0.518 206 F N 0.754 120.781 119.950 0.129 0.000 2.706 206 F HA 0.396 4.923 4.527 0.000 0.000 0.308 206 F C 0.845 176.691 175.800 0.078 0.000 1.095 206 F CA -0.976 57.113 58.000 0.148 0.000 1.244 206 F CB 0.025 39.246 39.000 0.368 0.000 1.063 206 F HN -0.066 nan 8.300 nan 0.000 0.582 207 R N 2.008 122.483 120.500 -0.042 0.000 2.308 207 R HA 0.191 4.531 4.340 0.000 0.000 0.305 207 R C -0.035 176.228 176.300 -0.061 0.000 1.053 207 R CA -0.073 56.012 56.100 -0.024 0.000 0.957 207 R CB 0.159 30.323 30.300 -0.227 0.000 1.022 207 R HN 0.264 nan 8.270 nan 0.000 0.461 208 N N 2.221 120.896 118.700 -0.043 0.000 2.754 208 N HA -0.163 4.577 4.740 0.000 0.000 0.248 208 N C -1.188 174.249 175.510 -0.122 0.000 1.093 208 N CA 0.836 53.844 53.050 -0.071 0.000 0.699 208 N CB -0.557 37.888 38.487 -0.069 0.000 1.016 208 N HN 0.575 nan 8.380 nan 0.000 0.552 209 R N 0.554 120.944 120.500 -0.185 0.000 2.490 209 R HA 0.192 4.532 4.340 0.000 0.000 0.278 209 R C 0.893 176.963 176.300 -0.384 0.000 1.069 209 R CA -0.351 55.537 56.100 -0.354 0.000 1.080 209 R CB 0.400 30.386 30.300 -0.523 0.000 1.030 209 R HN 0.032 nan 8.270 nan 0.000 0.491 210 D N 1.156 121.322 120.400 -0.390 0.000 2.328 210 D HA 0.007 4.647 4.640 0.000 0.000 0.226 210 D C 0.421 176.647 176.300 -0.124 0.000 1.066 210 D CA 0.717 54.605 54.000 -0.187 0.000 0.861 210 D CB 0.175 40.947 40.800 -0.048 0.000 0.912 210 D HN 0.513 nan 8.370 nan 0.000 0.521 211 H N -1.738 117.299 119.070 -0.056 0.000 2.931 211 H HA 0.392 4.949 4.556 0.000 0.000 0.331 211 H C -0.612 174.665 175.328 -0.084 0.000 1.273 211 H CA -0.846 55.171 56.048 -0.051 0.000 1.171 211 H CB 0.504 30.247 29.762 -0.032 0.000 1.898 211 H HN -0.336 nan 8.280 nan 0.000 0.562 212 D N 1.549 121.997 120.400 0.079 0.000 2.400 212 D HA 0.202 4.842 4.640 0.000 0.000 0.238 212 D C 0.171 176.359 176.300 -0.186 0.000 1.157 212 D CA 0.604 54.529 54.000 -0.126 0.000 0.889 212 D CB 0.729 41.389 40.800 -0.234 0.000 1.199 212 D HN 0.613 nan 8.370 nan 0.000 0.436 213 T N -0.918 113.293 114.554 -0.571 0.000 2.879 213 T HA 0.672 5.022 4.350 0.000 0.000 0.290 213 T C -0.677 173.566 174.700 -0.762 0.000 0.993 213 T CA -0.833 60.945 62.100 -0.537 0.000 0.975 213 T CB 0.358 68.788 68.868 -0.731 0.000 0.981 213 T HN 0.114 nan 8.240 nan 0.000 0.439 214 F N 1.506 121.456 119.950 -0.000 0.000 2.577 214 F HA 0.844 5.371 4.527 0.000 0.000 0.318 214 F C -0.455 175.639 175.800 0.490 0.000 1.065 214 F CA -1.375 56.777 58.000 0.254 0.000 0.929 214 F CB 1.981 41.065 39.000 0.141 0.000 1.237 214 F HN 0.529 nan 8.300 nan 0.000 0.468 215 L N 1.536 123.146 121.223 0.646 0.000 2.371 215 L HA 0.939 5.279 4.340 0.000 0.000 0.262 215 L C -1.261 175.662 176.870 0.089 0.000 1.006 215 L CA -0.542 54.489 54.840 0.318 0.000 0.818 215 L CB 2.152 44.254 42.059 0.071 0.000 1.354 215 L HN 0.745 nan 8.230 nan 0.000 0.415 216 A N 2.963 125.610 122.820 -0.289 0.000 2.398 216 A HA 0.779 5.099 4.320 0.000 0.000 0.301 216 A C -1.778 175.633 177.584 -0.289 0.000 1.041 216 A CA -0.503 51.238 52.037 -0.493 0.000 0.711 216 A CB 1.646 19.825 19.000 -1.370 0.000 1.240 216 A HN 0.393 nan 8.150 nan 0.000 0.420 217 V N 2.829 122.692 119.914 -0.086 0.000 2.407 217 V HA 0.569 4.689 4.120 0.000 0.000 0.291 217 V C 0.168 176.291 176.094 0.049 0.000 1.018 217 V CA -0.569 61.725 62.300 -0.010 0.000 0.842 217 V CB 1.373 33.250 31.823 0.090 0.000 0.996 217 V HN 0.918 nan 8.190 nan 0.000 0.426 218 R N 3.452 123.895 120.500 -0.095 0.000 2.514 218 R HA 0.581 4.921 4.340 0.000 0.000 0.301 218 R C -2.048 174.076 176.300 -0.294 0.000 0.962 218 R CA -0.574 55.421 56.100 -0.176 0.000 0.882 218 R CB 1.753 31.954 30.300 -0.166 0.000 1.143 218 R HN 0.675 nan 8.270 nan 0.000 0.452 219 Y N 1.562 121.384 120.300 -0.795 0.000 2.477 219 Y HA 0.503 5.053 4.550 -0.000 0.000 0.347 219 Y C -1.330 174.213 175.900 -0.595 0.000 0.981 219 Y CA -0.499 57.111 58.100 -0.815 0.000 1.033 219 Y CB 2.316 39.966 38.460 -1.350 0.000 1.245 219 Y HN 0.615 nan 8.280 nan 0.000 0.455 220 S N 5.507 120.661 115.700 -0.910 0.000 2.596 220 S HA 0.339 4.809 4.470 0.000 0.000 0.305 220 S C -1.076 173.205 174.600 -0.532 0.000 1.086 220 S CA -0.697 57.138 58.200 -0.608 0.000 0.909 220 S CB 0.435 63.441 63.200 -0.325 0.000 1.106 220 S HN 0.858 nan 8.310 nan 0.000 0.450 221 R N 2.861 123.119 120.500 -0.403 0.000 3.484 221 R HA -0.251 4.089 4.340 0.000 0.000 0.260 221 R C 1.136 177.283 176.300 -0.255 0.000 1.053 221 R CA 1.137 57.097 56.100 -0.234 0.000 0.703 221 R CB -2.248 27.979 30.300 -0.122 0.000 1.089 221 R HN 1.819 nan 8.270 nan 0.000 0.459 222 G N -0.201 108.358 108.800 -0.401 0.000 2.176 222 G HA2 -0.351 3.609 3.960 0.000 0.000 0.232 222 G HA3 -0.351 3.609 3.960 0.000 0.000 0.232 222 G C 0.053 174.903 174.900 -0.084 0.000 0.986 222 G CA 0.221 45.222 45.100 -0.164 0.000 0.643 222 G HN 0.412 nan 8.290 nan 0.000 0.522 223 R N 0.442 120.826 120.500 -0.192 0.000 2.215 223 R HA 0.577 4.917 4.340 0.000 0.000 0.337 223 R C -0.745 175.520 176.300 -0.058 0.000 1.010 223 R CA -0.753 55.286 56.100 -0.100 0.000 0.871 223 R CB 0.479 30.706 30.300 -0.122 0.000 1.134 223 R HN 0.219 nan 8.270 nan 0.000 0.477 224 L N 4.072 125.317 121.223 0.038 0.000 2.276 224 L HA 0.351 4.691 4.340 0.000 0.000 0.286 224 L C -0.869 175.977 176.870 -0.040 0.000 1.061 224 L CA 0.413 55.274 54.840 0.035 0.000 0.807 224 L CB 1.755 43.849 42.059 0.058 0.000 1.177 224 L HN 0.543 nan 8.230 nan 0.000 0.429 225 T N 4.493 118.997 114.554 -0.083 0.000 2.812 225 T HA 0.585 4.935 4.350 0.000 0.000 0.282 225 T C -0.685 173.933 174.700 -0.137 0.000 0.990 225 T CA -0.474 61.559 62.100 -0.111 0.000 0.960 225 T CB 1.457 70.242 68.868 -0.139 0.000 0.948 225 T HN 0.275 nan 8.240 nan 0.000 0.438 226 V N 5.135 124.970 119.914 -0.132 0.000 2.459 226 V HA 0.627 4.747 4.120 0.000 0.000 0.295 226 V C -0.191 175.805 176.094 -0.163 0.000 1.029 226 V CA -0.673 61.532 62.300 -0.158 0.000 0.874 226 V CB 1.436 33.177 31.823 -0.138 0.000 0.985 226 V HN 0.851 nan 8.190 nan 0.000 0.438 227 M N 3.549 123.013 119.600 -0.227 0.000 2.593 227 M HA 0.614 5.094 4.480 0.000 0.000 0.290 227 M C -0.367 175.948 176.300 0.024 0.000 1.244 227 M CA -0.494 54.730 55.300 -0.127 0.000 0.857 227 M CB 2.803 35.290 32.600 -0.189 0.000 1.738 227 M HN 0.725 nan 8.290 nan 0.000 0.461 228 T N -2.629 112.069 114.554 0.241 0.000 2.930 228 T HA 0.594 4.944 4.350 0.000 0.000 0.290 228 T C -1.347 173.634 174.700 0.470 0.000 1.052 228 T CA -0.590 61.735 62.100 0.376 0.000 1.017 228 T CB 2.204 71.228 68.868 0.261 0.000 1.137 228 T HN 0.695 nan 8.240 nan 0.000 0.511 229 D N 1.622 122.261 120.400 0.398 0.000 2.330 229 D HA 0.311 4.951 4.640 0.000 0.000 0.249 229 D C 0.067 176.497 176.300 0.216 0.000 1.306 229 D CA -0.462 53.639 54.000 0.169 0.000 0.956 229 D CB 0.413 41.115 40.800 -0.163 0.000 1.261 229 D HN 0.582 nan 8.370 nan 0.000 0.544 230 L N 1.542 122.878 121.223 0.190 0.000 2.966 230 L HA 0.314 4.654 4.340 0.000 0.000 0.262 230 L C 1.351 178.391 176.870 0.285 0.000 1.165 230 L CA -0.144 54.834 54.840 0.230 0.000 0.978 230 L CB 0.756 42.966 42.059 0.252 0.000 1.337 230 L HN 0.057 nan 8.230 nan 0.000 0.563 231 E N -0.178 120.091 120.200 0.115 0.000 2.498 231 E HA 0.006 4.356 4.350 0.000 0.000 0.203 231 E C -0.158 176.213 176.600 -0.381 0.000 1.013 231 E CA 0.184 56.577 56.400 -0.012 0.000 0.927 231 E CB 0.432 30.127 29.700 -0.008 0.000 1.012 231 E HN 0.196 nan 8.360 nan 0.000 0.482 232 D N 0.992 121.167 120.400 -0.375 0.000 2.947 232 D HA -0.159 4.481 4.640 0.000 0.000 0.224 232 D C -0.002 176.153 176.300 -0.242 0.000 1.132 232 D CA 0.687 54.447 54.000 -0.400 0.000 0.801 232 D CB -1.129 39.229 40.800 -0.737 0.000 1.097 232 D HN 0.126 nan 8.370 nan 0.000 0.431 233 K N 0.335 120.624 120.400 -0.185 0.000 2.440 233 K HA 0.185 4.505 4.320 0.000 0.000 0.206 233 K C 0.398 176.894 176.600 -0.175 0.000 1.025 233 K CA -0.218 55.979 56.287 -0.151 0.000 1.135 233 K CB 0.067 32.501 32.500 -0.110 0.000 0.856 233 K HN 0.220 nan 8.250 nan 0.000 0.502 234 N N 3.113 121.678 118.700 -0.225 0.000 2.707 234 N HA -0.222 4.518 4.740 0.000 0.000 0.253 234 N C -0.795 174.507 175.510 -0.346 0.000 0.998 234 N CA 1.390 54.259 53.050 -0.302 0.000 0.751 234 N CB -1.018 37.327 38.487 -0.237 0.000 0.920 234 N HN 0.632 nan 8.380 nan 0.000 0.539 235 E N -1.127 118.855 120.200 -0.364 0.000 2.372 235 E HA 0.303 4.653 4.350 0.000 0.000 0.279 235 E C -1.363 175.071 176.600 -0.277 0.000 0.946 235 E CA -0.905 55.304 56.400 -0.318 0.000 0.769 235 E CB 0.752 30.366 29.700 -0.143 0.000 1.230 235 E HN 0.183 nan 8.360 nan 0.000 0.442 236 W N 3.092 124.353 121.300 -0.064 0.000 2.481 236 W HA 0.276 4.936 4.660 0.000 0.000 0.320 236 W C 0.570 177.069 176.519 -0.033 0.000 1.209 236 W CA -0.695 56.617 57.345 -0.055 0.000 1.400 236 W CB 0.890 30.305 29.460 -0.074 0.000 1.361 236 W HN 0.325 nan 8.180 nan 0.000 0.456 237 K N 3.650 124.194 120.400 0.241 0.000 2.249 237 K HA 0.097 4.417 4.320 0.000 0.000 0.280 237 K C 0.572 177.246 176.600 0.123 0.000 1.033 237 K CA -0.465 55.907 56.287 0.141 0.000 0.946 237 K CB 0.450 33.018 32.500 0.114 0.000 1.005 237 K HN 0.440 nan 8.250 nan 0.000 0.469 238 N N 2.298 121.041 118.700 0.071 0.000 2.374 238 N HA -0.069 4.671 4.740 0.000 0.000 0.241 238 N C -0.012 175.507 175.510 0.014 0.000 1.262 238 N CA 0.042 53.111 53.050 0.031 0.000 0.880 238 N CB 0.981 39.478 38.487 0.017 0.000 1.105 238 N HN 0.630 nan 8.380 nan 0.000 0.438 239 c N 1.943 120.531 118.600 -0.020 0.000 3.193 239 c HA 0.408 4.978 4.570 0.000 0.000 0.411 239 c C -0.594 173.455 174.090 -0.069 0.000 1.682 239 c CA -0.044 56.256 56.329 -0.049 0.000 2.131 239 c CB -0.051 42.423 42.510 -0.059 0.000 2.471 239 c HN 0.669 nan 8.230 nan 0.000 0.546 240 I N 1.986 122.511 120.570 -0.074 0.000 2.647 240 I HA 0.515 4.685 4.170 0.000 0.000 0.295 240 I C -1.653 174.430 176.117 -0.058 0.000 1.078 240 I CA 0.044 61.304 61.300 -0.067 0.000 1.048 240 I CB 1.898 39.849 38.000 -0.082 0.000 1.239 240 I HN 0.261 nan 8.210 nan 0.000 0.421 241 D N 6.546 126.924 120.400 -0.038 0.000 2.351 241 D HA 0.382 5.022 4.640 0.000 0.000 0.235 241 D C -1.173 175.117 176.300 -0.016 0.000 1.331 241 D CA -0.138 53.841 54.000 -0.035 0.000 0.959 241 D CB 1.034 41.811 40.800 -0.037 0.000 1.432 241 D HN 0.441 nan 8.370 nan 0.000 0.544 242 I N -0.713 119.852 120.570 -0.008 0.000 3.023 242 I HA 0.799 4.969 4.170 0.000 0.000 0.312 242 I C 0.358 176.480 176.117 0.010 0.000 1.056 242 I CA -0.705 60.602 61.300 0.011 0.000 1.033 242 I CB 2.195 40.212 38.000 0.029 0.000 1.233 242 I HN 0.145 nan 8.210 nan 0.000 0.462 243 T N -1.778 112.788 114.554 0.020 0.000 2.831 243 T HA 0.668 5.018 4.350 0.000 0.000 0.287 243 T C 0.550 175.273 174.700 0.038 0.000 1.070 243 T CA -0.340 61.768 62.100 0.014 0.000 1.010 243 T CB 1.075 69.941 68.868 -0.005 0.000 1.264 243 T HN 1.871 nan 8.240 nan 0.000 0.532 244 G N -0.133 108.685 108.800 0.030 0.000 2.272 244 G HA2 -0.110 3.850 3.960 0.000 0.000 0.280 244 G HA3 -0.110 3.850 3.960 0.000 0.000 0.280 244 G C -0.182 174.762 174.900 0.074 0.000 1.067 244 G CA -0.016 45.112 45.100 0.047 0.000 0.902 244 G HN 1.229 nan 8.290 nan 0.000 0.500 245 V N 0.597 120.570 119.914 0.099 0.000 2.328 245 V HA 0.475 4.596 4.120 0.000 0.000 0.278 245 V C 0.790 177.006 176.094 0.204 0.000 1.021 245 V CA -0.716 61.675 62.300 0.152 0.000 0.838 245 V CB 1.407 33.353 31.823 0.206 0.000 0.999 245 V HN 0.389 nan 8.190 nan 0.000 0.447 246 R N 4.480 125.051 120.500 0.119 0.000 2.229 246 R HA 0.594 4.934 4.340 0.000 0.000 0.332 246 R C -1.483 174.866 176.300 0.082 0.000 0.989 246 R CA -0.736 55.422 56.100 0.096 0.000 0.842 246 R CB 1.218 31.524 30.300 0.011 0.000 1.119 246 R HN 0.378 nan 8.270 nan 0.000 0.456 247 L N 5.965 127.265 121.223 0.129 0.000 2.381 247 L HA 0.497 4.837 4.340 0.000 0.000 0.274 247 L C -2.158 174.743 176.870 0.052 0.000 0.988 247 L CA -2.595 52.257 54.840 0.020 0.000 0.824 247 L CB 1.747 43.690 42.059 -0.192 0.000 1.263 247 L HN 0.461 nan 8.230 nan 0.000 0.410 248 P HA 0.292 nan 4.420 nan 0.000 0.276 248 P C -0.433 176.820 177.300 -0.078 0.000 1.252 248 P CA -0.345 62.668 63.100 -0.145 0.000 0.802 248 P CB 0.511 32.020 31.700 -0.319 0.000 1.035 249 T N -3.625 111.020 114.554 0.151 0.000 2.766 249 T HA 0.441 4.791 4.350 0.000 0.000 0.295 249 T C 1.049 175.688 174.700 -0.101 0.000 1.024 249 T CA 0.280 62.469 62.100 0.148 0.000 1.018 249 T CB -0.267 68.815 68.868 0.357 0.000 1.002 249 T HN 0.838 nan 8.240 nan 0.000 0.532 250 G N -0.031 108.507 108.800 -0.436 0.000 2.142 250 G HA2 -0.158 3.802 3.960 0.000 0.000 0.225 250 G HA3 -0.158 3.802 3.960 0.000 0.000 0.225 250 G C -0.380 174.265 174.900 -0.424 0.000 1.015 250 G CA -0.158 44.536 45.100 -0.675 0.000 0.716 250 G HN 0.727 nan 8.290 nan 0.000 0.508 251 Y N -0.915 118.857 120.300 -0.879 0.000 2.567 251 Y HA 0.742 5.292 4.550 -0.000 0.000 0.333 251 Y C 0.324 175.555 175.900 -1.115 0.000 1.106 251 Y CA -2.383 55.107 58.100 -1.016 0.000 1.157 251 Y CB 1.126 38.716 38.460 -1.450 0.000 1.277 251 Y HN 0.155 nan 8.280 nan 0.000 0.490 252 Y N 0.615 120.612 120.300 -0.504 0.000 2.360 252 Y HA 0.437 4.987 4.550 0.000 0.000 0.337 252 Y C -0.680 175.174 175.900 -0.076 0.000 1.039 252 Y CA -1.061 56.874 58.100 -0.275 0.000 1.109 252 Y CB 0.731 39.161 38.460 -0.051 0.000 1.201 252 Y HN 0.255 nan 8.280 nan 0.000 0.458 253 F N 1.390 121.508 119.950 0.280 0.000 2.418 253 F HA 0.585 5.112 4.527 0.000 0.000 0.341 253 F C 0.849 176.802 175.800 0.255 0.000 1.120 253 F CA -0.503 57.653 58.000 0.259 0.000 1.232 253 F CB 0.802 39.905 39.000 0.171 0.000 1.175 253 F HN 0.541 nan 8.300 nan 0.000 0.569 254 G N 0.028 108.978 108.800 0.251 0.000 2.698 254 G HA2 0.721 4.681 3.960 0.000 0.000 0.293 254 G HA3 0.721 4.681 3.960 0.000 0.000 0.293 254 G C -2.260 172.522 174.900 -0.197 0.000 1.437 254 G CA -0.639 44.202 45.100 -0.431 0.000 0.852 254 G HN 0.846 nan 8.290 nan 0.000 0.499 255 A N 0.074 122.724 122.820 -0.283 0.000 2.449 255 A HA 0.951 5.271 4.320 0.000 0.000 0.302 255 A C -0.093 177.441 177.584 -0.083 0.000 1.048 255 A CA 0.054 52.005 52.037 -0.144 0.000 0.708 255 A CB 1.750 20.651 19.000 -0.164 0.000 1.274 255 A HN 2.129 nan 8.150 nan 0.000 0.410 256 S N 0.230 115.973 115.700 0.072 0.000 2.627 256 S HA 0.959 5.429 4.470 0.000 0.000 0.283 256 S C -0.477 174.164 174.600 0.068 0.000 1.127 256 S CA -0.148 58.142 58.200 0.150 0.000 0.863 256 S CB 1.833 65.260 63.200 0.378 0.000 1.121 256 S HN 2.369 nan 8.310 nan 0.000 0.479 257 A N 0.127 122.980 122.820 0.054 0.000 2.587 257 A HA 0.977 5.297 4.320 0.000 0.000 0.293 257 A C -0.200 177.385 177.584 0.001 0.000 1.087 257 A CA -0.474 51.520 52.037 -0.071 0.000 0.692 257 A CB 1.396 20.239 19.000 -0.261 0.000 1.291 257 A HN 1.739 nan 8.150 nan 0.000 0.407 258 G N -0.235 108.549 108.800 -0.025 0.000 2.612 258 G HA2 0.732 4.692 3.960 0.000 0.000 0.298 258 G HA3 0.732 4.692 3.960 0.000 0.000 0.298 258 G C -0.492 174.435 174.900 0.045 0.000 1.336 258 G CA 0.128 45.251 45.100 0.037 0.000 0.953 258 G HN 1.432 nan 8.290 nan 0.000 0.482 259 T N -1.561 113.038 114.554 0.076 0.000 2.930 259 T HA 0.858 5.208 4.350 0.000 0.000 0.290 259 T C 0.536 175.248 174.700 0.020 0.000 1.052 259 T CA 0.101 62.256 62.100 0.092 0.000 1.017 259 T CB 2.124 71.059 68.868 0.112 0.000 1.137 259 T HN 1.149 nan 8.240 nan 0.000 0.511 260 G N -0.041 108.749 108.800 -0.016 0.000 3.377 260 G HA2 0.347 4.307 3.960 0.000 0.000 0.182 260 G HA3 0.347 4.307 3.960 0.000 0.000 0.182 260 G C 0.068 174.927 174.900 -0.068 0.000 1.166 260 G CA -0.322 44.745 45.100 -0.056 0.000 0.771 260 G HN 0.649 nan 8.290 nan 0.000 0.701 261 D N 0.205 120.544 120.400 -0.101 0.000 2.312 261 D HA 0.064 4.704 4.640 0.000 0.000 0.211 261 D C 0.722 176.947 176.300 -0.125 0.000 0.964 261 D CA 0.714 54.653 54.000 -0.101 0.000 0.877 261 D CB 0.421 41.157 40.800 -0.106 0.000 0.924 261 D HN 0.015 nan 8.370 nan 0.000 0.515 262 L N 0.055 121.173 121.223 -0.175 0.000 2.333 262 L HA 0.344 4.684 4.340 0.000 0.000 0.269 262 L C 0.411 177.242 176.870 -0.065 0.000 1.010 262 L CA -0.544 54.195 54.840 -0.169 0.000 0.818 262 L CB 2.080 43.920 42.059 -0.365 0.000 1.306 262 L HN -0.146 nan 8.230 nan 0.000 0.430 263 S N -0.450 115.245 115.700 -0.009 0.000 2.806 263 S HA 0.844 5.314 4.470 0.000 0.000 0.306 263 S C -1.611 173.005 174.600 0.025 0.000 1.167 263 S CA -0.724 57.499 58.200 0.040 0.000 0.847 263 S CB 2.876 66.079 63.200 0.006 0.000 1.216 263 S HN 0.610 nan 8.310 nan 0.000 0.532 264 D N -0.278 120.081 120.400 -0.068 0.000 2.842 264 D HA 0.301 4.941 4.640 0.000 0.000 0.248 264 D C -1.852 174.168 176.300 -0.468 0.000 1.140 264 D CA -0.429 53.391 54.000 -0.302 0.000 0.728 264 D CB 1.196 41.737 40.800 -0.432 0.000 1.595 264 D HN 0.538 nan 8.370 nan 0.000 0.450 265 N N 1.076 119.442 118.700 -0.556 0.000 2.475 265 N HA 0.144 4.884 4.740 0.000 0.000 0.267 265 N C -0.696 174.471 175.510 -0.571 0.000 1.169 265 N CA 0.383 53.092 53.050 -0.569 0.000 0.947 265 N CB 0.323 38.235 38.487 -0.959 0.000 1.061 265 N HN 0.273 nan 8.380 nan 0.000 0.466 266 H N 0.585 119.577 119.070 -0.129 0.000 2.638 266 H HA 0.330 4.886 4.556 0.000 0.000 0.317 266 H C -0.863 174.425 175.328 -0.065 0.000 1.006 266 H CA -0.636 55.385 56.048 -0.045 0.000 1.222 266 H CB 0.984 30.746 29.762 -0.001 0.000 1.419 266 H HN 0.322 nan 8.280 nan 0.000 0.489 267 D N 2.844 123.267 120.400 0.038 0.000 2.350 267 D HA 0.303 4.943 4.640 0.000 0.000 0.245 267 D C -0.087 176.203 176.300 -0.017 0.000 1.036 267 D CA -0.522 53.453 54.000 -0.041 0.000 0.848 267 D CB 2.225 42.933 40.800 -0.154 0.000 1.307 267 D HN 0.328 nan 8.370 nan 0.000 0.469 268 I N 2.856 123.381 120.570 -0.074 0.000 2.355 268 I HA 0.172 4.342 4.170 0.000 0.000 0.288 268 I C 0.999 177.040 176.117 -0.126 0.000 0.999 268 I CA -0.428 60.811 61.300 -0.101 0.000 1.163 268 I CB 1.522 39.421 38.000 -0.168 0.000 1.316 268 I HN 0.274 nan 8.210 nan 0.000 0.454 269 I N 3.978 124.456 120.570 -0.154 0.000 2.339 269 I HA -0.049 4.121 4.170 0.000 0.000 0.245 269 I C 0.975 177.149 176.117 0.096 0.000 1.096 269 I CA 1.027 62.260 61.300 -0.113 0.000 1.408 269 I CB -0.038 37.602 38.000 -0.599 0.000 1.092 269 I HN 0.718 nan 8.210 nan 0.000 0.423 270 S N -0.504 115.240 115.700 0.074 0.000 2.547 270 S HA 0.723 5.193 4.470 0.000 0.000 0.270 270 S C -0.867 173.805 174.600 0.120 0.000 1.150 270 S CA -0.907 57.380 58.200 0.145 0.000 0.850 270 S CB 1.567 64.892 63.200 0.208 0.000 1.118 270 S HN -0.005 nan 8.310 nan 0.000 0.461 271 M N 1.795 121.429 119.600 0.056 0.000 2.197 271 M HA 0.482 4.962 4.480 0.000 0.000 0.301 271 M C -1.266 175.088 176.300 0.090 0.000 0.987 271 M CA -0.394 54.946 55.300 0.067 0.000 0.921 271 M CB 2.382 34.958 32.600 -0.041 0.000 1.569 271 M HN 0.615 nan 8.290 nan 0.000 0.431 272 K N 3.373 123.838 120.400 0.109 0.000 2.394 272 K HA 0.556 4.876 4.320 0.000 0.000 0.260 272 K C -1.431 175.063 176.600 -0.177 0.000 0.967 272 K CA -0.596 55.660 56.287 -0.052 0.000 0.855 272 K CB 2.147 34.633 32.500 -0.023 0.000 1.101 272 K HN 0.524 nan 8.250 nan 0.000 0.433 273 L N 5.193 126.261 121.223 -0.259 0.000 2.282 273 L HA 0.515 4.855 4.340 0.000 0.000 0.288 273 L C -1.444 175.264 176.870 -0.270 0.000 1.033 273 L CA -0.378 54.354 54.840 -0.180 0.000 0.807 273 L CB 0.352 42.334 42.059 -0.129 0.000 1.209 273 L HN 0.560 nan 8.230 nan 0.000 0.423 274 F N 3.024 123.038 119.950 0.106 0.000 2.469 274 F HA 0.397 4.924 4.527 0.000 0.000 0.332 274 F C 0.577 176.499 175.800 0.204 0.000 1.103 274 F CA -0.471 57.607 58.000 0.129 0.000 0.979 274 F CB 1.622 40.651 39.000 0.048 0.000 1.137 274 F HN 0.473 nan 8.300 nan 0.000 0.463 275 Q N 3.151 123.183 119.800 0.387 0.000 2.340 275 Q HA 0.499 4.839 4.340 0.000 0.000 0.249 275 Q C -1.349 174.812 176.000 0.269 0.000 0.957 275 Q CA -0.457 55.546 55.803 0.334 0.000 0.882 275 Q CB 0.947 29.864 28.738 0.297 0.000 1.235 275 Q HN 0.664 nan 8.270 nan 0.000 0.439 276 L N 3.647 124.983 121.223 0.187 0.000 2.296 276 L HA 0.358 4.698 4.340 0.000 0.000 0.286 276 L C -0.383 176.523 176.870 0.060 0.000 1.023 276 L CA -0.877 54.007 54.840 0.073 0.000 0.812 276 L CB 1.448 43.519 42.059 0.019 0.000 1.223 276 L HN 0.595 nan 8.230 nan 0.000 0.421 277 M N 4.588 124.202 119.600 0.024 0.000 2.341 277 M HA 0.229 4.709 4.480 0.000 0.000 0.336 277 M C -0.667 175.634 176.300 0.002 0.000 1.489 277 M CA 0.035 55.356 55.300 0.035 0.000 1.278 277 M CB 0.179 32.805 32.600 0.043 0.000 1.657 277 M HN 0.231 nan 8.290 nan 0.000 0.455 278 V N 4.439 124.354 119.914 0.002 0.000 2.524 278 V HA 0.286 4.406 4.120 0.000 0.000 0.297 278 V C 0.256 176.343 176.094 -0.011 0.000 1.035 278 V CA -0.965 61.328 62.300 -0.012 0.000 0.867 278 V CB 2.058 33.865 31.823 -0.027 0.000 1.004 278 V HN 0.623 nan 8.190 nan 0.000 0.426 289 W N 1.735 123.070 121.300 0.058 0.000 2.425 289 W HA -0.052 4.608 4.660 0.000 0.000 0.277 289 W C 2.482 179.037 176.519 0.059 0.000 1.231 289 W CA 1.585 58.970 57.345 0.068 0.000 1.248 289 W CB -0.744 28.771 29.460 0.092 0.000 1.117 289 W HN 0.595 nan 8.180 nan 0.000 0.568 290 T N -2.016 112.709 114.554 0.284 0.000 3.051 290 T HA -0.120 4.230 4.350 0.000 0.000 0.269 290 T C 1.515 176.279 174.700 0.107 0.000 1.127 290 T CA 0.942 63.152 62.100 0.184 0.000 1.107 290 T CB -0.092 68.908 68.868 0.220 0.000 0.898 290 T HN -0.063 nan 8.240 nan 0.000 0.517 291 K N 0.602 121.059 120.400 0.096 0.000 2.379 291 K HA 0.334 4.654 4.320 0.000 0.000 0.194 291 K C 0.771 177.387 176.600 0.028 0.000 1.031 291 K CA -0.153 56.170 56.287 0.060 0.000 1.037 291 K CB 0.027 32.562 32.500 0.057 0.000 0.824 291 K HN 0.495 nan 8.250 nan 0.000 0.516 292 I N 2.969 123.537 120.570 -0.003 0.000 2.821 292 I HA -0.108 4.062 4.170 0.000 0.000 0.294 292 I C 1.019 177.129 176.117 -0.012 0.000 1.210 292 I CA 0.413 61.687 61.300 -0.044 0.000 1.430 292 I CB 0.081 38.016 38.000 -0.107 0.000 1.356 292 I HN 0.067 nan 8.210 nan 0.000 0.563 293 E N 8.976 129.181 120.200 0.009 0.000 2.316 293 E HA 0.198 4.548 4.350 0.000 0.000 0.275 293 E C -2.267 174.357 176.600 0.040 0.000 1.029 293 E CA -1.791 54.638 56.400 0.047 0.000 0.871 293 E CB 0.899 30.626 29.700 0.045 0.000 1.022 293 E HN 0.234 nan 8.360 nan 0.000 0.418 294 P HA 0.023 nan 4.420 nan 0.000 0.271 294 P C -1.213 176.109 177.300 0.037 0.000 1.226 294 P CA 0.129 63.274 63.100 0.075 0.000 0.765 294 P CB 0.761 32.559 31.700 0.162 0.000 0.835 295 S N 1.607 117.325 115.700 0.029 0.000 2.588 295 S HA 0.627 5.097 4.470 0.000 0.000 0.269 295 S C -1.253 173.361 174.600 0.023 0.000 1.157 295 S CA -0.783 57.422 58.200 0.009 0.000 0.824 295 S CB 1.022 64.232 63.200 0.018 0.000 1.126 295 S HN 0.058 nan 8.310 nan 0.000 0.464 296 V N 2.405 122.320 119.914 0.001 0.000 2.483 296 V HA 0.505 4.625 4.120 0.000 0.000 0.297 296 V C -0.464 175.720 176.094 0.150 0.000 1.027 296 V CA -0.757 61.571 62.300 0.047 0.000 0.855 296 V CB 1.531 33.359 31.823 0.009 0.000 0.995 296 V HN 0.955 nan 8.190 nan 0.000 0.424 297 N N 4.976 123.785 118.700 0.181 0.000 2.402 297 N HA 0.134 4.874 4.740 0.000 0.000 0.259 297 N C -0.365 175.326 175.510 0.302 0.000 1.167 297 N CA -0.488 52.711 53.050 0.249 0.000 0.949 297 N CB 0.248 38.807 38.487 0.120 0.000 1.212 297 N HN 0.561 nan 8.380 nan 0.000 0.493 298 F N 3.108 123.073 119.950 0.025 0.000 2.883 298 F HA 0.536 5.063 4.527 0.000 0.000 0.312 298 F C -1.097 174.720 175.800 0.027 0.000 1.246 298 F CA -1.282 56.736 58.000 0.031 0.000 1.238 298 F CB -0.531 38.494 39.000 0.042 0.000 1.195 298 F HN 0.044 nan 8.300 nan 0.000 0.526 299 L N 0.000 121.153 121.223 -0.117 0.000 2.949 299 L HA 0.000 4.340 4.340 0.000 0.000 0.249 299 L CA 0.000 54.734 54.840 -0.177 0.000 0.813 299 L CB 0.000 41.931 42.059 -0.214 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502