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 3pb6_1_X DATA FIRST_RESID 70 DATA SEQUENCE VPLIGSLPEA RLRRVVGQLD PQRLWSTYLR PLLVVRTPGS PGNLQVRKFL DATA SEQUENCE EATLRSLTAG WHVELDPFTA STPLGPVDFG NVVATLDPRA ARHLTLACHY DATA SEQUENCE DSKLFPPGST PFVGATDSAV PCALLLELAQ ALDLELSRAK KQAAPVTLQL DATA SEQUENCE LFLDGEEALK EWGPKDSLYG SRHLAQLMES IPHSPGPTRI QAIELFMLLD DATA SEQUENCE LLGAPNPTFY SHFPRTVRWF HRLRSIEKRL HRLNLLQSHP QEVMYFQPGE DATA SEQUENCE PFGSVEDDHI PFLRRGVPVL HLISTPFPAV WHTPADTEVN LHPPTVHNLC DATA SEQUENCE RILAVFLAEY LGL 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 70 V HA 0.000 nan 4.120 nan 0.000 0.244 70 V C 0.000 176.103 176.094 0.015 0.000 1.182 70 V CA 0.000 62.311 62.300 0.019 0.000 1.235 70 V CB 0.000 31.836 31.823 0.022 0.000 1.184 71 P HA 0.526 nan 4.420 nan 0.000 0.280 71 P C -0.868 176.433 177.300 0.002 0.000 1.386 71 P CA 0.309 63.413 63.100 0.007 0.000 0.899 71 P CB 0.538 32.242 31.700 0.007 0.000 1.098 72 L N 3.287 124.510 121.223 0.000 0.000 2.399 72 L HA 0.435 4.774 4.340 -0.002 0.000 0.265 72 L C 1.237 178.102 176.870 -0.009 0.000 1.089 72 L CA -1.461 53.375 54.840 -0.007 0.000 0.802 72 L CB 0.740 42.794 42.059 -0.009 0.000 1.180 72 L HN 0.202 nan 8.230 nan 0.000 0.454 73 I N 1.660 122.222 120.570 -0.015 0.000 2.826 73 I HA -0.084 4.085 4.170 -0.002 0.000 0.295 73 I C 1.321 177.427 176.117 -0.019 0.000 1.213 73 I CA 1.413 62.703 61.300 -0.017 0.000 1.436 73 I CB 0.132 38.119 38.000 -0.021 0.000 1.348 73 I HN 0.965 nan 8.210 nan 0.000 0.570 74 G N 3.602 112.392 108.800 -0.018 0.000 2.199 74 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.254 74 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.254 74 G C 0.381 175.271 174.900 -0.017 0.000 0.982 74 G CA 0.180 45.267 45.100 -0.021 0.000 0.632 74 G HN 0.582 nan 8.290 nan 0.000 0.529 75 S N 0.497 116.191 115.700 -0.010 0.000 2.585 75 S HA 0.562 5.031 4.470 -0.002 0.000 0.273 75 S C 0.862 175.462 174.600 -0.000 0.000 1.339 75 S CA -0.500 57.699 58.200 -0.002 0.000 1.028 75 S CB 0.954 64.157 63.200 0.004 0.000 0.906 75 S HN 0.444 nan 8.310 nan 0.000 0.528 76 L N 2.970 124.196 121.223 0.005 0.000 2.453 76 L HA 0.213 4.552 4.340 -0.002 0.000 0.272 76 L C -2.068 174.807 176.870 0.009 0.000 1.182 76 L CA -1.703 53.142 54.840 0.008 0.000 0.858 76 L CB -0.324 41.745 42.059 0.016 0.000 1.120 76 L HN 0.362 nan 8.230 nan 0.000 0.474 77 P HA -0.065 nan 4.420 nan 0.000 0.266 77 P C 0.555 177.863 177.300 0.012 0.000 1.193 77 P CA 0.012 63.117 63.100 0.008 0.000 0.770 77 P CB 0.579 32.283 31.700 0.007 0.000 0.836 78 E N 2.404 122.611 120.200 0.012 0.000 2.049 78 E HA -0.295 4.053 4.350 -0.002 0.000 0.198 78 E C 1.759 178.367 176.600 0.014 0.000 1.007 78 E CA 1.737 58.146 56.400 0.014 0.000 0.809 78 E CB -0.416 29.292 29.700 0.013 0.000 0.749 78 E HN 0.496 nan 8.360 nan 0.000 0.450 79 A N 1.103 123.930 122.820 0.012 0.000 1.972 79 A HA -0.197 4.122 4.320 -0.002 0.000 0.219 79 A C 2.177 179.770 177.584 0.014 0.000 1.169 79 A CA 1.529 53.573 52.037 0.012 0.000 0.635 79 A CB -0.530 18.476 19.000 0.010 0.000 0.810 79 A HN 0.224 nan 8.150 nan 0.000 0.446 80 R N -0.661 119.848 120.500 0.014 0.000 2.073 80 R HA -0.018 4.321 4.340 -0.002 0.000 0.229 80 R C 2.154 178.467 176.300 0.022 0.000 1.120 80 R CA 1.355 57.465 56.100 0.017 0.000 0.967 80 R CB -0.359 29.949 30.300 0.014 0.000 0.862 80 R HN 0.564 nan 8.270 nan 0.000 0.436 81 L N 0.795 122.032 121.223 0.023 0.000 2.046 81 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 81 L C 2.333 179.221 176.870 0.030 0.000 1.077 81 L CA 1.585 56.443 54.840 0.029 0.000 0.747 81 L CB -0.142 41.934 42.059 0.029 0.000 0.896 81 L HN 0.151 nan 8.230 nan 0.000 0.432 82 R N -0.836 119.679 120.500 0.024 0.000 2.115 82 R HA -0.138 4.201 4.340 -0.002 0.000 0.230 82 R C 2.447 178.761 176.300 0.024 0.000 1.111 82 R CA 1.208 57.322 56.100 0.023 0.000 0.976 82 R CB -0.323 29.987 30.300 0.017 0.000 0.870 82 R HN 0.391 nan 8.270 nan 0.000 0.445 83 R N 0.872 121.385 120.500 0.023 0.000 2.075 83 R HA -0.097 4.242 4.340 -0.002 0.000 0.232 83 R C 2.006 178.325 176.300 0.032 0.000 1.126 83 R CA 1.264 57.379 56.100 0.024 0.000 0.963 83 R CB -0.157 30.156 30.300 0.022 0.000 0.858 83 R HN 0.047 nan 8.270 nan 0.000 0.435 84 V N 0.595 120.531 119.914 0.036 0.000 2.255 84 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 84 V C 2.447 178.571 176.094 0.051 0.000 1.051 84 V CA 1.792 64.119 62.300 0.045 0.000 1.018 84 V CB -0.323 31.529 31.823 0.049 0.000 0.641 84 V HN 0.194 nan 8.190 nan 0.000 0.445 85 V N 0.826 120.770 119.914 0.049 0.000 2.490 85 V HA -0.183 3.936 4.120 -0.002 0.000 0.250 85 V C 2.530 178.650 176.094 0.044 0.000 1.061 85 V CA 2.041 64.372 62.300 0.052 0.000 1.064 85 V CB -1.292 30.560 31.823 0.048 0.000 0.670 85 V HN 0.643 nan 8.190 nan 0.000 0.461 86 G N -1.321 107.499 108.800 0.034 0.000 2.559 86 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.216 86 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.216 86 G C 1.409 176.328 174.900 0.031 0.000 1.126 86 G CA 0.277 45.392 45.100 0.027 0.000 0.778 86 G HN 0.553 nan 8.290 nan 0.000 0.543 87 Q N -0.559 119.266 119.800 0.041 0.000 2.378 87 Q HA 0.218 4.557 4.340 -0.002 0.000 0.205 87 Q C 0.653 176.690 176.000 0.061 0.000 0.954 87 Q CA -0.171 55.661 55.803 0.049 0.000 0.901 87 Q CB 0.059 28.829 28.738 0.054 0.000 0.981 87 Q HN 0.395 nan 8.270 nan 0.000 0.483 88 L N 1.263 122.525 121.223 0.065 0.000 2.439 88 L HA 0.100 4.439 4.340 -0.002 0.000 0.269 88 L C 0.100 177.006 176.870 0.059 0.000 1.179 88 L CA -0.016 54.873 54.840 0.082 0.000 0.828 88 L CB 0.380 42.495 42.059 0.094 0.000 1.106 88 L HN -0.005 nan 8.230 nan 0.000 0.467 89 D N 3.880 124.325 120.400 0.074 0.000 2.440 89 D HA 0.213 4.852 4.640 -0.002 0.000 0.252 89 D C -1.847 174.482 176.300 0.049 0.000 1.180 89 D CA -1.749 52.275 54.000 0.039 0.000 0.894 89 D CB 2.164 42.985 40.800 0.035 0.000 1.111 89 D HN 0.180 nan 8.370 nan 0.000 0.544 90 P HA -0.190 nan 4.420 nan 0.000 0.217 90 P C 1.257 178.625 177.300 0.114 0.000 1.150 90 P CA 0.971 64.024 63.100 -0.079 0.000 0.832 90 P CB 0.706 32.054 31.700 -0.586 0.000 0.787 91 Q N 0.425 120.246 119.800 0.036 0.000 2.119 91 Q HA -0.135 4.204 4.340 -0.002 0.000 0.201 91 Q C 2.575 178.622 176.000 0.078 0.000 0.972 91 Q CA 1.436 57.282 55.803 0.071 0.000 0.847 91 Q CB -0.647 28.095 28.738 0.007 0.000 0.903 91 Q HN 0.056 nan 8.270 nan 0.000 0.433 92 R N -0.342 120.166 120.500 0.014 0.000 2.073 92 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 92 R C 2.140 178.365 176.300 -0.125 0.000 1.134 92 R CA 1.393 57.428 56.100 -0.109 0.000 0.952 92 R CB -0.594 29.639 30.300 -0.111 0.000 0.850 92 R HN 0.422 nan 8.270 nan 0.000 0.433 93 L N 0.333 121.626 121.223 0.116 0.000 1.990 93 L HA -0.270 4.069 4.340 -0.002 0.000 0.213 93 L C 1.934 178.915 176.870 0.185 0.000 1.072 93 L CA 2.063 57.054 54.840 0.251 0.000 0.755 93 L CB -1.337 40.934 42.059 0.355 0.000 0.889 93 L HN 0.498 nan 8.230 nan 0.000 0.432 94 W N 0.202 121.550 121.300 0.080 0.000 2.407 94 W HA -0.154 4.504 4.660 -0.002 0.000 0.305 94 W C 2.472 178.989 176.519 -0.002 0.000 1.196 94 W CA 1.718 59.094 57.345 0.052 0.000 1.311 94 W CB -0.031 29.474 29.460 0.074 0.000 1.135 94 W HN 0.276 nan 8.180 nan 0.000 0.514 95 S N -0.762 115.040 115.700 0.169 0.000 2.441 95 S HA -0.069 4.400 4.470 -0.002 0.000 0.224 95 S C 1.570 176.143 174.600 -0.045 0.000 1.043 95 S CA 1.476 59.715 58.200 0.065 0.000 0.948 95 S CB -0.223 63.019 63.200 0.070 0.000 0.810 95 S HN 0.108 nan 8.310 nan 0.000 0.504 96 T N 0.750 115.215 114.554 -0.149 0.000 3.009 96 T HA 0.109 4.458 4.350 -0.002 0.000 0.258 96 T C 1.018 175.671 174.700 -0.078 0.000 1.063 96 T CA 0.890 62.847 62.100 -0.237 0.000 1.139 96 T CB -0.133 68.400 68.868 -0.558 0.000 0.890 96 T HN 0.370 nan 8.240 nan 0.000 0.471 97 Y N -0.260 120.102 120.300 0.102 0.000 2.539 97 Y HA 0.452 5.001 4.550 -0.002 0.000 0.284 97 Y C 1.761 177.663 175.900 0.004 0.000 1.134 97 Y CA -0.975 57.200 58.100 0.126 0.000 1.251 97 Y CB -0.703 37.795 38.460 0.064 0.000 1.260 97 Y HN 0.048 nan 8.280 nan 0.000 0.528 98 L N 0.483 121.698 121.223 -0.013 0.000 2.084 98 L HA 0.080 4.418 4.340 -0.002 0.000 0.202 98 L C 2.518 179.229 176.870 -0.265 0.000 1.074 98 L CA 1.557 56.264 54.840 -0.221 0.000 0.757 98 L CB -0.613 41.132 42.059 -0.523 0.000 0.918 98 L HN -0.002 nan 8.230 nan 0.000 0.444 99 R N 0.497 120.839 120.500 -0.264 0.000 2.103 99 R HA -0.120 4.218 4.340 -0.002 0.000 0.242 99 R C -0.736 175.425 176.300 -0.233 0.000 1.142 99 R CA 2.207 58.180 56.100 -0.211 0.000 0.960 99 R CB -1.919 28.316 30.300 -0.108 0.000 0.858 99 R HN 0.302 nan 8.270 nan 0.000 0.439 100 P HA -0.058 nan 4.420 nan 0.000 0.222 100 P C 0.675 177.675 177.300 -0.500 0.000 1.147 100 P CA 1.063 63.865 63.100 -0.497 0.000 0.790 100 P CB 0.000 31.147 31.700 -0.921 0.000 0.780 101 L N -1.752 119.242 121.223 -0.382 0.000 2.418 101 L HA 0.010 4.349 4.340 -0.002 0.000 0.218 101 L C 1.175 177.935 176.870 -0.184 0.000 1.125 101 L CA 0.327 55.017 54.840 -0.249 0.000 0.835 101 L CB -0.545 41.427 42.059 -0.145 0.000 0.953 101 L HN -0.053 nan 8.230 nan 0.000 0.454 102 L N 2.345 123.451 121.223 -0.196 0.000 2.533 102 L HA 0.153 4.491 4.340 -0.002 0.000 0.239 102 L C -0.220 176.562 176.870 -0.145 0.000 1.376 102 L CA -0.319 54.418 54.840 -0.171 0.000 1.240 102 L CB -0.400 41.553 42.059 -0.176 0.000 1.487 102 L HN 0.032 nan 8.230 nan 0.000 0.419 103 V N -1.972 117.867 119.914 -0.127 0.000 3.040 103 V HA 0.525 4.644 4.120 -0.002 0.000 0.312 103 V C 0.196 176.249 176.094 -0.068 0.000 1.115 103 V CA -1.010 61.232 62.300 -0.096 0.000 0.998 103 V CB 2.100 33.866 31.823 -0.094 0.000 1.042 103 V HN -0.095 nan 8.190 nan 0.000 0.433 104 V N 3.651 123.538 119.914 -0.045 0.000 2.599 104 V HA 0.323 4.442 4.120 -0.002 0.000 0.300 104 V C 0.984 177.083 176.094 0.008 0.000 1.034 104 V CA 0.588 62.885 62.300 -0.005 0.000 1.115 104 V CB 0.340 32.167 31.823 0.007 0.000 0.934 104 V HN 1.105 nan 8.190 nan 0.000 0.485 105 R N 1.715 122.239 120.500 0.040 0.000 2.583 105 R HA 0.226 4.565 4.340 -0.002 0.000 0.282 105 R C -0.080 176.248 176.300 0.046 0.000 1.288 105 R CA -0.448 55.681 56.100 0.050 0.000 1.415 105 R CB -0.040 30.309 30.300 0.083 0.000 1.331 105 R HN 0.636 nan 8.270 nan 0.000 0.719 106 T N -0.879 113.693 114.554 0.029 0.000 2.898 106 T HA 0.317 4.665 4.350 -0.002 0.000 0.301 106 T C -2.267 172.390 174.700 -0.073 0.000 1.049 106 T CA -1.702 60.401 62.100 0.005 0.000 1.095 106 T CB 1.024 69.895 68.868 0.006 0.000 0.976 106 T HN 0.021 nan 8.240 nan 0.000 0.539 107 P HA 0.238 nan 4.420 nan 0.000 0.264 107 P C 1.193 178.279 177.300 -0.357 0.000 1.183 107 P CA 1.242 64.156 63.100 -0.311 0.000 0.763 107 P CB 0.158 31.583 31.700 -0.459 0.000 0.807 108 G N 1.847 110.431 108.800 -0.358 0.000 2.225 108 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.254 108 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.254 108 G C 0.437 175.235 174.900 -0.170 0.000 0.988 108 G CA 0.346 45.269 45.100 -0.295 0.000 0.625 108 G HN 0.787 nan 8.290 nan 0.000 0.527 109 S N 0.527 116.153 115.700 -0.124 0.000 2.614 109 S HA 0.607 5.076 4.470 -0.002 0.000 0.265 109 S C -0.711 173.856 174.600 -0.055 0.000 1.303 109 S CA -0.414 57.740 58.200 -0.077 0.000 1.000 109 S CB 2.038 65.207 63.200 -0.052 0.000 0.935 109 S HN 0.007 nan 8.310 nan 0.000 0.551 110 P HA 0.004 nan 4.420 nan 0.000 0.215 110 P C 1.728 179.015 177.300 -0.023 0.000 1.153 110 P CA 1.653 64.732 63.100 -0.035 0.000 0.853 110 P CB -0.476 31.203 31.700 -0.035 0.000 0.788 111 G N -0.151 108.637 108.800 -0.021 0.000 2.418 111 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.217 111 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.217 111 G C 1.668 176.579 174.900 0.018 0.000 1.158 111 G CA 0.702 45.794 45.100 -0.014 0.000 0.771 111 G HN 0.284 nan 8.290 nan 0.000 0.545 112 N N 0.613 119.334 118.700 0.036 0.000 2.120 112 N HA -0.101 4.638 4.740 -0.002 0.000 0.188 112 N C 2.250 177.842 175.510 0.136 0.000 1.024 112 N CA 1.393 54.514 53.050 0.118 0.000 0.852 112 N CB -0.261 38.261 38.487 0.058 0.000 1.003 112 N HN 0.250 nan 8.380 nan 0.000 0.424 113 L N 1.741 122.992 121.223 0.048 0.000 2.046 113 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 113 L C 2.346 179.221 176.870 0.008 0.000 1.077 113 L CA 1.650 56.505 54.840 0.024 0.000 0.747 113 L CB -0.813 41.239 42.059 -0.013 0.000 0.896 113 L HN 0.201 nan 8.230 nan 0.000 0.432 114 Q N -1.284 118.516 119.800 0.001 0.000 2.084 114 Q HA -0.164 4.175 4.340 -0.002 0.000 0.202 114 Q C 2.192 178.193 176.000 0.002 0.000 0.978 114 Q CA 1.871 57.670 55.803 -0.007 0.000 0.844 114 Q CB -0.264 28.459 28.738 -0.024 0.000 0.898 114 Q HN 0.457 nan 8.270 nan 0.000 0.426 115 V N 0.803 120.718 119.914 0.000 0.000 2.358 115 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 115 V C 2.320 178.344 176.094 -0.118 0.000 1.047 115 V CA 1.910 64.203 62.300 -0.012 0.000 1.035 115 V CB -0.573 31.278 31.823 0.048 0.000 0.658 115 V HN 0.332 nan 8.190 nan 0.000 0.452 116 R N 0.235 120.624 120.500 -0.185 0.000 2.083 116 R HA -0.207 4.132 4.340 -0.002 0.000 0.237 116 R C 2.388 178.556 176.300 -0.219 0.000 1.137 116 R CA 1.626 57.517 56.100 -0.348 0.000 0.951 116 R CB -0.139 30.083 30.300 -0.130 0.000 0.851 116 R HN 0.305 nan 8.270 nan 0.000 0.434 117 K N 0.091 120.431 120.400 -0.099 0.000 2.097 117 K HA -0.151 4.168 4.320 -0.002 0.000 0.205 117 K C 1.819 178.372 176.600 -0.079 0.000 1.050 117 K CA 1.106 57.345 56.287 -0.080 0.000 0.938 117 K CB -0.632 31.847 32.500 -0.035 0.000 0.718 117 K HN 0.244 nan 8.250 nan 0.000 0.442 118 F N 1.861 121.702 119.950 -0.182 0.000 2.102 118 F HA -0.155 4.370 4.527 -0.002 0.000 0.298 118 F C 1.907 177.554 175.800 -0.254 0.000 1.105 118 F CA 1.218 59.110 58.000 -0.179 0.000 1.239 118 F CB -0.273 38.636 39.000 -0.152 0.000 0.991 118 F HN -0.134 nan 8.300 nan 0.000 0.474 119 L N 0.206 121.207 121.223 -0.370 0.000 1.994 119 L HA -0.225 4.113 4.340 -0.002 0.000 0.208 119 L C 2.492 179.012 176.870 -0.583 0.000 1.071 119 L CA 1.907 56.357 54.840 -0.649 0.000 0.745 119 L CB -0.914 40.669 42.059 -0.795 0.000 0.892 119 L HN 0.178 nan 8.230 nan 0.000 0.431 120 E N 0.060 120.015 120.200 -0.409 0.000 2.038 120 E HA -0.263 4.086 4.350 -0.002 0.000 0.195 120 E C 2.268 178.696 176.600 -0.288 0.000 1.000 120 E CA 1.363 57.582 56.400 -0.301 0.000 0.803 120 E CB -0.212 29.366 29.700 -0.204 0.000 0.750 120 E HN 0.514 nan 8.360 nan 0.000 0.448 121 A N 0.677 123.329 122.820 -0.281 0.000 1.930 121 A HA -0.160 4.159 4.320 -0.002 0.000 0.217 121 A C 2.369 179.776 177.584 -0.295 0.000 1.175 121 A CA 1.824 53.719 52.037 -0.236 0.000 0.627 121 A CB -0.783 18.107 19.000 -0.184 0.000 0.815 121 A HN 0.184 nan 8.150 nan 0.000 0.443 122 T N 0.595 114.874 114.554 -0.458 0.000 2.708 122 T HA -0.106 4.242 4.350 -0.002 0.000 0.266 122 T C 1.829 176.296 174.700 -0.387 0.000 1.037 122 T CA 1.586 63.409 62.100 -0.462 0.000 1.146 122 T CB -0.418 68.022 68.868 -0.713 0.000 0.865 122 T HN 0.363 nan 8.240 nan 0.000 0.435 123 L N 0.347 121.300 121.223 -0.450 0.000 2.046 123 L HA -0.071 4.268 4.340 -0.002 0.000 0.208 123 L C 2.856 179.553 176.870 -0.288 0.000 1.077 123 L CA 1.384 55.949 54.840 -0.458 0.000 0.747 123 L CB -0.475 41.299 42.059 -0.475 0.000 0.896 123 L HN 0.129 nan 8.230 nan 0.000 0.432 124 R N -0.221 120.159 120.500 -0.200 0.000 2.152 124 R HA -0.129 4.209 4.340 -0.002 0.000 0.232 124 R C 2.492 178.754 176.300 -0.064 0.000 1.117 124 R CA 1.470 57.512 56.100 -0.096 0.000 0.981 124 R CB -0.359 29.884 30.300 -0.095 0.000 0.870 124 R HN 0.485 nan 8.270 nan 0.000 0.451 125 S N 0.436 116.078 115.700 -0.098 0.000 2.489 125 S HA 0.015 4.484 4.470 -0.002 0.000 0.228 125 S C 0.922 175.511 174.600 -0.019 0.000 0.995 125 S CA 0.037 58.203 58.200 -0.057 0.000 0.934 125 S CB -0.206 62.950 63.200 -0.073 0.000 0.771 125 S HN 0.109 nan 8.310 nan 0.000 0.522 126 L N 2.856 124.065 121.223 -0.023 0.000 2.490 126 L HA 0.112 4.451 4.340 -0.002 0.000 0.274 126 L C 2.149 179.092 176.870 0.123 0.000 1.201 126 L CA 0.181 55.054 54.840 0.055 0.000 0.869 126 L CB 0.365 42.453 42.059 0.049 0.000 1.123 126 L HN 0.392 nan 8.230 nan 0.000 0.484 127 T N -0.883 113.734 114.554 0.106 0.000 2.962 127 T HA -0.114 4.235 4.350 -0.002 0.000 0.270 127 T C 1.617 176.378 174.700 0.101 0.000 1.088 127 T CA 0.754 62.906 62.100 0.085 0.000 1.127 127 T CB -0.026 68.879 68.868 0.060 0.000 0.883 127 T HN 0.698 nan 8.240 nan 0.000 0.493 128 A N 1.339 124.249 122.820 0.150 0.000 2.125 128 A HA 0.433 4.751 4.320 -0.002 0.000 0.219 128 A C 1.895 179.512 177.584 0.054 0.000 1.156 128 A CA 0.850 52.936 52.037 0.082 0.000 0.671 128 A CB -1.370 17.658 19.000 0.048 0.000 0.794 128 A HN 1.664 nan 8.150 nan 0.000 0.459 129 G N -2.051 106.848 108.800 0.165 0.000 2.401 129 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.283 129 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.283 129 G C -0.293 174.695 174.900 0.148 0.000 1.117 129 G CA -0.136 45.041 45.100 0.129 0.000 1.051 129 G HN 0.426 nan 8.290 nan 0.000 0.510 130 W N 0.164 121.467 121.300 0.005 0.000 2.137 130 W HA 0.459 5.118 4.660 -0.002 0.000 0.344 130 W C 1.143 177.689 176.519 0.045 0.000 1.286 130 W CA -0.142 57.217 57.345 0.022 0.000 1.240 130 W CB 0.447 29.903 29.460 -0.006 0.000 1.141 130 W HN 0.355 nan 8.180 nan 0.000 0.579 131 H N 2.531 121.723 119.070 0.203 0.000 2.800 131 H HA 0.333 4.888 4.556 -0.002 0.000 0.291 131 H C -1.062 174.361 175.328 0.158 0.000 1.076 131 H CA 0.023 56.152 56.048 0.135 0.000 1.452 131 H CB 0.396 30.208 29.762 0.084 0.000 1.461 131 H HN 0.128 nan 8.280 nan 0.000 0.488 132 V N 7.299 127.084 119.914 -0.215 0.000 2.444 132 V HA 0.231 4.350 4.120 -0.002 0.000 0.294 132 V C -0.224 175.743 176.094 -0.212 0.000 1.022 132 V CA -0.632 61.602 62.300 -0.110 0.000 0.850 132 V CB 1.609 33.378 31.823 -0.090 0.000 0.992 132 V HN 0.861 nan 8.190 nan 0.000 0.426 133 E N 4.715 124.873 120.200 -0.070 0.000 2.383 133 E HA 0.672 5.021 4.350 -0.002 0.000 0.275 133 E C -1.699 174.937 176.600 0.060 0.000 0.918 133 E CA -1.034 55.354 56.400 -0.020 0.000 0.764 133 E CB 2.821 32.552 29.700 0.052 0.000 1.252 133 E HN 0.395 nan 8.360 nan 0.000 0.449 134 L N 1.571 122.834 121.223 0.067 0.000 2.357 134 L HA 0.360 4.699 4.340 -0.002 0.000 0.273 134 L C -0.730 176.240 176.870 0.167 0.000 1.080 134 L CA 0.044 54.951 54.840 0.111 0.000 0.803 134 L CB 1.317 43.422 42.059 0.078 0.000 1.174 134 L HN 0.711 nan 8.230 nan 0.000 0.443 135 D N 5.256 125.796 120.400 0.233 0.000 2.479 135 D HA 0.386 5.025 4.640 -0.002 0.000 0.247 135 D C -2.699 173.813 176.300 0.354 0.000 1.119 135 D CA -1.917 52.267 54.000 0.307 0.000 0.922 135 D CB 0.782 41.805 40.800 0.372 0.000 1.014 135 D HN 0.219 nan 8.370 nan 0.000 0.510 136 P HA 0.455 nan 4.420 nan 0.000 0.290 136 P C -0.971 176.462 177.300 0.223 0.000 1.275 136 P CA -0.666 62.534 63.100 0.167 0.000 0.841 136 P CB 0.911 32.664 31.700 0.089 0.000 1.042 137 F N -2.149 117.770 119.950 -0.051 0.000 2.741 137 F HA 0.641 5.167 4.527 -0.002 0.000 0.311 137 F C -1.493 174.315 175.800 0.014 0.000 1.149 137 F CA -0.876 57.059 58.000 -0.108 0.000 0.930 137 F CB 0.658 39.359 39.000 -0.499 0.000 1.312 137 F HN 0.055 nan 8.300 nan 0.000 0.450 138 T N 1.717 116.356 114.554 0.143 0.000 2.807 138 T HA 0.851 5.200 4.350 -0.002 0.000 0.279 138 T C -0.643 174.228 174.700 0.285 0.000 0.993 138 T CA -0.341 61.816 62.100 0.095 0.000 0.970 138 T CB 1.408 70.306 68.868 0.050 0.000 0.950 138 T HN 1.001 nan 8.240 nan 0.000 0.441 139 A N 2.093 125.104 122.820 0.318 0.000 2.454 139 A HA 0.800 5.119 4.320 -0.002 0.000 0.302 139 A C -0.018 177.714 177.584 0.247 0.000 1.079 139 A CA -0.813 51.435 52.037 0.351 0.000 0.731 139 A CB 1.324 20.607 19.000 0.472 0.000 1.299 139 A HN 0.670 nan 8.150 nan 0.000 0.413 140 S N 0.818 116.650 115.700 0.220 0.000 2.549 140 S HA 0.544 5.013 4.470 -0.002 0.000 0.279 140 S C 0.546 175.289 174.600 0.239 0.000 1.321 140 S CA 0.434 58.739 58.200 0.174 0.000 1.054 140 S CB 0.477 63.767 63.200 0.150 0.000 0.899 140 S HN 1.195 nan 8.310 nan 0.000 0.497 141 T N -0.206 114.445 114.554 0.161 0.000 2.838 141 T HA 0.535 4.884 4.350 -0.002 0.000 0.292 141 T C -2.633 172.129 174.700 0.104 0.000 1.113 141 T CA -1.871 60.340 62.100 0.185 0.000 1.008 141 T CB 1.131 70.028 68.868 0.048 0.000 1.259 141 T HN 0.186 nan 8.240 nan 0.000 0.520 142 P HA 0.176 nan 4.420 nan 0.000 0.225 142 P C 0.930 178.146 177.300 -0.140 0.000 1.148 142 P CA 0.668 63.724 63.100 -0.075 0.000 0.779 142 P CB -0.045 31.558 31.700 -0.162 0.000 0.780 143 L N -2.093 119.079 121.223 -0.086 0.000 2.700 143 L HA 0.377 4.716 4.340 -0.002 0.000 0.234 143 L C 1.093 177.916 176.870 -0.078 0.000 1.156 143 L CA -0.123 54.655 54.840 -0.103 0.000 0.946 143 L CB -0.623 41.373 42.059 -0.105 0.000 1.216 143 L HN 0.082 nan 8.230 nan 0.000 0.493 144 G N 0.607 109.378 108.800 -0.048 0.000 2.660 144 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.247 144 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.247 144 G C -2.920 171.965 174.900 -0.024 0.000 1.328 144 G CA -1.172 43.909 45.100 -0.032 0.000 0.884 144 G HN -0.010 nan 8.290 nan 0.000 0.531 145 P HA 0.479 nan 4.420 nan 0.000 0.268 145 P C -0.305 176.941 177.300 -0.089 0.000 1.204 145 P CA -0.151 62.938 63.100 -0.018 0.000 0.768 145 P CB 1.281 32.975 31.700 -0.010 0.000 0.842 146 V N 3.366 123.203 119.914 -0.128 0.000 2.841 146 V HA 0.284 4.403 4.120 -0.002 0.000 0.310 146 V C -0.422 175.397 176.094 -0.459 0.000 1.090 146 V CA -0.701 61.388 62.300 -0.352 0.000 0.930 146 V CB 2.415 33.904 31.823 -0.557 0.000 1.014 146 V HN 0.378 nan 8.190 nan 0.000 0.425 147 D N 2.750 122.838 120.400 -0.521 0.000 2.256 147 D HA 0.600 5.239 4.640 -0.002 0.000 0.250 147 D C -0.762 175.031 176.300 -0.845 0.000 1.093 147 D CA 0.378 54.081 54.000 -0.495 0.000 0.882 147 D CB 1.226 41.839 40.800 -0.312 0.000 1.185 147 D HN 0.251 nan 8.370 nan 0.000 0.437 148 F N -0.196 119.347 119.950 -0.678 0.000 2.593 148 F HA 0.662 5.187 4.527 -0.002 0.000 0.320 148 F C 0.815 176.316 175.800 -0.498 0.000 1.060 148 F CA -0.902 56.697 58.000 -0.669 0.000 0.940 148 F CB 2.540 40.910 39.000 -1.050 0.000 1.268 148 F HN 0.271 nan 8.300 nan 0.000 0.475 149 G N 1.720 110.562 108.800 0.071 0.000 2.575 149 G HA2 0.280 4.239 3.960 -0.002 0.000 0.279 149 G HA3 0.280 4.239 3.960 -0.002 0.000 0.279 149 G C -1.663 173.467 174.900 0.384 0.000 1.460 149 G CA -0.813 44.404 45.100 0.196 0.000 1.214 149 G HN 0.438 nan 8.290 nan 0.000 0.582 150 N N 0.775 119.728 118.700 0.422 0.000 2.529 150 N HA 0.300 5.039 4.740 -0.002 0.000 0.278 150 N C -0.128 175.583 175.510 0.336 0.000 1.146 150 N CA -0.175 53.142 53.050 0.445 0.000 0.980 150 N CB 2.569 41.312 38.487 0.426 0.000 1.124 150 N HN 0.169 nan 8.380 nan 0.000 0.458 151 V N 2.287 122.395 119.914 0.322 0.000 2.370 151 V HA 0.277 4.396 4.120 -0.002 0.000 0.279 151 V C 0.125 176.369 176.094 0.250 0.000 1.029 151 V CA -0.676 61.740 62.300 0.192 0.000 0.870 151 V CB 1.456 33.289 31.823 0.016 0.000 0.984 151 V HN 0.296 nan 8.190 nan 0.000 0.451 152 V N 4.403 124.426 119.914 0.182 0.000 2.407 152 V HA 0.760 4.879 4.120 -0.002 0.000 0.291 152 V C 0.246 176.436 176.094 0.160 0.000 1.018 152 V CA -0.524 61.878 62.300 0.171 0.000 0.842 152 V CB 1.556 33.483 31.823 0.175 0.000 0.996 152 V HN 0.942 nan 8.190 nan 0.000 0.426 153 A N 3.476 126.398 122.820 0.170 0.000 2.291 153 A HA 0.805 5.124 4.320 -0.002 0.000 0.311 153 A C 0.004 177.825 177.584 0.394 0.000 1.224 153 A CA -0.433 51.756 52.037 0.253 0.000 0.821 153 A CB 0.918 19.967 19.000 0.083 0.000 1.172 153 A HN 0.686 nan 8.150 nan 0.000 0.494 154 T N 3.581 118.368 114.554 0.388 0.000 2.815 154 T HA 0.297 4.645 4.350 -0.002 0.000 0.289 154 T C 1.110 175.832 174.700 0.037 0.000 1.000 154 T CA -0.329 61.857 62.100 0.143 0.000 0.958 154 T CB 1.264 70.127 68.868 -0.009 0.000 0.944 154 T HN 0.592 nan 8.240 nan 0.000 0.442 155 L N 2.206 123.166 121.223 -0.438 0.000 2.017 155 L HA 0.143 4.482 4.340 -0.002 0.000 0.208 155 L C 0.540 177.168 176.870 -0.404 0.000 1.073 155 L CA 1.982 56.255 54.840 -0.945 0.000 0.745 155 L CB 0.004 41.217 42.059 -1.409 0.000 0.894 155 L HN 0.559 nan 8.230 nan 0.000 0.432 156 D N -0.843 119.407 120.400 -0.250 0.000 2.446 156 D HA 0.270 4.909 4.640 -0.002 0.000 0.251 156 D C -2.007 174.268 176.300 -0.042 0.000 1.137 156 D CA -2.383 51.547 54.000 -0.118 0.000 0.890 156 D CB 1.376 42.116 40.800 -0.099 0.000 1.071 156 D HN 0.080 nan 8.370 nan 0.000 0.528 157 P HA -0.090 nan 4.420 nan 0.000 0.230 157 P C 1.045 178.387 177.300 0.070 0.000 1.158 157 P CA 0.489 63.570 63.100 -0.032 0.000 0.769 157 P CB 0.138 31.713 31.700 -0.207 0.000 0.807 158 R N -0.620 119.903 120.500 0.038 0.000 2.280 158 R HA 0.321 4.660 4.340 -0.002 0.000 0.195 158 R C 0.849 177.186 176.300 0.062 0.000 0.935 158 R CA 0.014 56.136 56.100 0.037 0.000 1.033 158 R CB -0.453 29.843 30.300 -0.006 0.000 0.964 158 R HN -0.090 nan 8.270 nan 0.000 0.489 159 A N 1.134 124.008 122.820 0.090 0.000 2.466 159 A HA 0.419 4.737 4.320 -0.002 0.000 0.238 159 A C 1.420 179.115 177.584 0.185 0.000 1.074 159 A CA 0.418 52.512 52.037 0.095 0.000 0.774 159 A CB 0.411 19.454 19.000 0.072 0.000 1.015 159 A HN 0.452 nan 8.150 nan 0.000 0.498 160 A N 2.151 125.040 122.820 0.115 0.000 1.883 160 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 160 A C 1.385 179.069 177.584 0.168 0.000 1.186 160 A CA 1.357 53.474 52.037 0.133 0.000 0.624 160 A CB -0.145 18.884 19.000 0.047 0.000 0.822 160 A HN 0.779 nan 8.150 nan 0.000 0.444 161 R N -2.058 118.474 120.500 0.053 0.000 2.831 161 R HA 0.545 4.883 4.340 -0.002 0.000 0.266 161 R C -1.618 174.633 176.300 -0.080 0.000 1.051 161 R CA -0.444 55.583 56.100 -0.122 0.000 0.943 161 R CB 1.405 31.655 30.300 -0.084 0.000 1.228 161 R HN 0.715 nan 8.270 nan 0.000 0.467 162 H N -1.619 117.452 119.070 0.000 0.000 2.996 162 H HA 0.423 4.978 4.556 -0.002 0.000 0.368 162 H C -1.050 174.249 175.328 -0.047 0.000 1.185 162 H CA -0.998 55.035 56.048 -0.025 0.000 1.160 162 H CB 0.874 30.601 29.762 -0.058 0.000 1.820 162 H HN 0.325 nan 8.280 nan 0.000 0.547 163 L N 1.806 123.059 121.223 0.051 0.000 2.410 163 L HA 0.372 4.711 4.340 -0.002 0.000 0.273 163 L C -0.444 176.371 176.870 -0.091 0.000 1.144 163 L CA 0.733 55.476 54.840 -0.161 0.000 0.863 163 L CB 0.611 42.410 42.059 -0.433 0.000 1.140 163 L HN 0.883 nan 8.230 nan 0.000 0.463 164 T N 6.949 121.417 114.554 -0.143 0.000 2.770 164 T HA 0.548 4.897 4.350 -0.002 0.000 0.283 164 T C -0.285 174.150 174.700 -0.441 0.000 0.988 164 T CA -0.361 61.592 62.100 -0.246 0.000 0.957 164 T CB 0.572 69.314 68.868 -0.210 0.000 0.930 164 T HN 0.455 nan 8.240 nan 0.000 0.443 165 L N 2.644 123.618 121.223 -0.417 0.000 2.317 165 L HA 0.902 5.240 4.340 -0.002 0.000 0.281 165 L C 0.139 176.664 176.870 -0.575 0.000 1.024 165 L CA -0.996 53.565 54.840 -0.465 0.000 0.810 165 L CB 1.409 43.273 42.059 -0.325 0.000 1.240 165 L HN 0.680 nan 8.230 nan 0.000 0.427 166 A N 1.946 124.403 122.820 -0.606 0.000 2.515 166 A HA 0.933 5.252 4.320 -0.002 0.000 0.296 166 A C -0.765 176.627 177.584 -0.320 0.000 1.094 166 A CA -0.512 51.197 52.037 -0.547 0.000 0.718 166 A CB 1.875 20.438 19.000 -0.729 0.000 1.307 166 A HN 0.985 nan 8.150 nan 0.000 0.408 167 C N -0.730 118.443 119.300 -0.212 0.000 3.295 167 C HA 0.873 5.332 4.460 -0.002 0.000 0.341 167 C C -0.791 174.278 174.990 0.132 0.000 1.418 167 C CA -0.690 58.309 59.018 -0.031 0.000 1.240 167 C CB 0.531 28.216 27.740 -0.092 0.000 1.562 167 C HN 1.566 nan 8.230 nan 0.000 0.457 168 H N -0.788 118.370 119.070 0.147 0.000 2.472 168 H HA 0.662 5.217 4.556 -0.002 0.000 0.338 168 H C -0.119 175.356 175.328 0.244 0.000 1.133 168 H CA -0.308 55.855 56.048 0.192 0.000 1.216 168 H CB 0.910 30.767 29.762 0.159 0.000 1.497 168 H HN 0.893 nan 8.280 nan 0.000 0.500 169 Y N 0.908 121.320 120.300 0.186 0.000 2.458 169 Y HA 0.181 4.730 4.550 -0.002 0.000 0.254 169 Y C -0.160 175.826 175.900 0.144 0.000 1.120 169 Y CA -0.715 57.451 58.100 0.111 0.000 1.282 169 Y CB 0.040 38.593 38.460 0.155 0.000 1.109 169 Y HN 0.659 nan 8.280 nan 0.000 0.526 170 D N 2.063 122.386 120.400 -0.128 0.000 2.360 170 D HA 0.165 4.804 4.640 -0.002 0.000 0.242 170 D C -0.128 176.311 176.300 0.231 0.000 1.184 170 D CA 0.207 54.208 54.000 0.001 0.000 0.930 170 D CB 1.627 42.430 40.800 0.006 0.000 1.161 170 D HN 0.318 nan 8.370 nan 0.000 0.447 171 S N -0.720 115.098 115.700 0.198 0.000 2.537 171 S HA 0.346 4.815 4.470 -0.002 0.000 0.301 171 S C -0.130 174.645 174.600 0.292 0.000 1.092 171 S CA -1.141 57.245 58.200 0.311 0.000 1.048 171 S CB 2.025 65.373 63.200 0.246 0.000 1.053 171 S HN 0.581 nan 8.310 nan 0.000 0.501 172 K N 1.265 121.873 120.400 0.346 0.000 2.412 172 K HA 0.187 4.506 4.320 -0.002 0.000 0.281 172 K C -0.517 176.134 176.600 0.085 0.000 1.027 172 K CA -0.632 55.663 56.287 0.015 0.000 0.989 172 K CB 0.213 32.452 32.500 -0.436 0.000 0.935 172 K HN 0.630 nan 8.250 nan 0.000 0.475 173 L N 5.561 126.762 121.223 -0.036 0.000 2.367 173 L HA 0.280 4.619 4.340 -0.002 0.000 0.275 173 L C -1.235 175.549 176.870 -0.143 0.000 1.129 173 L CA 0.609 55.446 54.840 -0.005 0.000 0.839 173 L CB -0.007 42.022 42.059 -0.051 0.000 1.133 173 L HN 0.536 nan 8.230 nan 0.000 0.453 174 F N 4.855 124.742 119.950 -0.106 0.000 2.541 174 F HA 0.594 5.120 4.527 -0.002 0.000 0.331 174 F C -1.632 174.129 175.800 -0.064 0.000 1.057 174 F CA -1.845 56.090 58.000 -0.109 0.000 0.975 174 F CB 0.780 39.724 39.000 -0.094 0.000 1.246 174 F HN 0.461 nan 8.300 nan 0.000 0.484 175 P HA 0.144 nan 4.420 nan 0.000 0.269 175 P C -2.616 174.722 177.300 0.064 0.000 1.209 175 P CA -0.855 62.273 63.100 0.046 0.000 0.776 175 P CB -0.051 31.671 31.700 0.036 0.000 0.876 176 P HA 0.123 nan 4.420 nan 0.000 0.268 176 P C 0.936 178.250 177.300 0.023 0.000 1.205 176 P CA 0.881 63.994 63.100 0.021 0.000 0.771 176 P CB 0.289 31.990 31.700 0.001 0.000 0.858 177 G N 1.101 109.914 108.800 0.021 0.000 2.217 177 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.246 177 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.246 177 G C 0.406 175.321 174.900 0.024 0.000 0.990 177 G CA 0.028 45.139 45.100 0.018 0.000 0.627 177 G HN 0.581 nan 8.290 nan 0.000 0.522 178 S N 0.885 116.609 115.700 0.040 0.000 2.603 178 S HA 0.531 5.000 4.470 -0.002 0.000 0.268 178 S C 0.696 175.300 174.600 0.006 0.000 1.317 178 S CA 0.252 58.476 58.200 0.041 0.000 1.012 178 S CB 1.121 64.380 63.200 0.098 0.000 0.926 178 S HN 0.468 nan 8.310 nan 0.000 0.539 179 T N 4.603 119.146 114.554 -0.017 0.000 2.831 179 T HA 0.133 4.482 4.350 -0.002 0.000 0.291 179 T C -2.236 172.420 174.700 -0.074 0.000 0.981 179 T CA -0.524 61.552 62.100 -0.041 0.000 1.174 179 T CB -0.335 68.503 68.868 -0.050 0.000 0.929 179 T HN 0.330 nan 8.240 nan 0.000 0.532 180 P HA 0.113 nan 4.420 nan 0.000 0.266 180 P C -0.730 176.522 177.300 -0.080 0.000 1.195 180 P CA -0.281 62.793 63.100 -0.043 0.000 0.768 180 P CB 0.271 31.951 31.700 -0.033 0.000 0.838 181 F N 4.409 124.210 119.950 -0.247 0.000 2.404 181 F HA 0.299 4.825 4.527 -0.002 0.000 0.354 181 F C 0.820 176.545 175.800 -0.125 0.000 1.122 181 F CA -0.436 57.384 58.000 -0.299 0.000 1.080 181 F CB 0.901 39.568 39.000 -0.557 0.000 1.131 181 F HN 0.124 nan 8.300 nan 0.000 0.471 182 V N 3.096 122.590 119.914 -0.701 0.000 3.528 182 V HA 0.403 4.521 4.120 -0.002 0.000 0.294 182 V C 0.938 176.637 176.094 -0.659 0.000 1.404 182 V CA 0.200 62.202 62.300 -0.496 0.000 1.065 182 V CB -0.246 31.404 31.823 -0.287 0.000 0.904 182 V HN 1.302 nan 8.190 nan 0.000 0.435 183 G N 1.228 109.241 108.800 -1.312 0.000 2.370 183 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.293 183 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.293 183 G C 0.967 175.694 174.900 -0.289 0.000 0.992 183 G CA 0.681 45.355 45.100 -0.710 0.000 1.247 183 G HN 1.421 nan 8.290 nan 0.000 0.505 184 A N 0.477 123.136 122.820 -0.269 0.000 1.877 184 A HA 0.038 4.357 4.320 -0.002 0.000 0.216 184 A C 2.681 180.205 177.584 -0.100 0.000 1.186 184 A CA 2.758 54.693 52.037 -0.170 0.000 0.620 184 A CB -0.680 18.234 19.000 -0.143 0.000 0.822 184 A HN 1.722 nan 8.150 nan 0.000 0.443 185 T N -3.583 110.953 114.554 -0.031 0.000 3.055 185 T HA 0.027 4.376 4.350 -0.002 0.000 0.265 185 T C 0.400 175.132 174.700 0.052 0.000 1.111 185 T CA 1.199 63.312 62.100 0.020 0.000 1.118 185 T CB -0.023 68.888 68.868 0.071 0.000 0.909 185 T HN 0.273 nan 8.240 nan 0.000 0.501 186 D N 0.543 120.991 120.400 0.080 0.000 2.513 186 D HA 0.361 5.000 4.640 -0.002 0.000 0.295 186 D C -0.761 175.612 176.300 0.123 0.000 1.202 186 D CA -0.505 53.624 54.000 0.216 0.000 0.849 186 D CB 0.364 41.411 40.800 0.411 0.000 1.116 186 D HN 0.104 nan 8.370 nan 0.000 0.502 187 S N 0.472 116.052 115.700 -0.200 0.000 2.665 187 S HA 0.369 4.838 4.470 -0.002 0.000 0.235 187 S C 1.231 175.748 174.600 -0.138 0.000 1.084 187 S CA 0.015 58.100 58.200 -0.191 0.000 1.151 187 S CB 0.969 63.974 63.200 -0.325 0.000 1.151 187 S HN 0.434 nan 8.310 nan 0.000 0.461 188 A N 0.859 123.612 122.820 -0.112 0.000 1.902 188 A HA -0.032 4.287 4.320 -0.002 0.000 0.217 188 A C 2.036 179.563 177.584 -0.095 0.000 1.181 188 A CA 1.711 53.689 52.037 -0.098 0.000 0.623 188 A CB -0.672 18.243 19.000 -0.140 0.000 0.818 188 A HN 0.429 nan 8.150 nan 0.000 0.443 189 V N 0.460 120.307 119.914 -0.112 0.000 2.261 189 V HA -0.170 3.948 4.120 -0.002 0.000 0.246 189 V C -0.048 176.011 176.094 -0.058 0.000 1.047 189 V CA 2.567 64.800 62.300 -0.111 0.000 1.015 189 V CB -1.497 30.261 31.823 -0.109 0.000 0.642 189 V HN 0.355 nan 8.190 nan 0.000 0.446 190 P HA -0.166 nan 4.420 nan 0.000 0.216 190 P C 1.859 179.150 177.300 -0.016 0.000 1.157 190 P CA 1.901 64.977 63.100 -0.040 0.000 0.880 190 P CB -0.207 31.469 31.700 -0.040 0.000 0.791 191 C N -0.819 118.504 119.300 0.038 0.000 2.432 191 C HA -0.080 4.379 4.460 -0.002 0.000 0.277 191 C C 2.913 177.993 174.990 0.150 0.000 1.249 191 C CA 1.315 60.449 59.018 0.193 0.000 1.725 191 C CB -1.841 26.032 27.740 0.222 0.000 2.028 191 C HN 0.236 nan 8.230 nan 0.000 0.477 192 A N 0.126 122.981 122.820 0.059 0.000 1.933 192 A HA -0.084 4.235 4.320 -0.002 0.000 0.218 192 A C 2.104 179.714 177.584 0.044 0.000 1.175 192 A CA 1.374 53.449 52.037 0.064 0.000 0.628 192 A CB -0.586 18.429 19.000 0.025 0.000 0.814 192 A HN 0.624 nan 8.150 nan 0.000 0.444 193 L N -0.539 120.695 121.223 0.019 0.000 2.046 193 L HA -0.198 4.140 4.340 -0.002 0.000 0.208 193 L C 2.556 179.415 176.870 -0.017 0.000 1.077 193 L CA 1.131 55.980 54.840 0.015 0.000 0.747 193 L CB -0.524 41.531 42.059 -0.007 0.000 0.896 193 L HN 0.391 nan 8.230 nan 0.000 0.432 194 L N -0.678 120.522 121.223 -0.038 0.000 2.046 194 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 194 L C 2.529 179.336 176.870 -0.105 0.000 1.077 194 L CA 1.233 56.028 54.840 -0.074 0.000 0.747 194 L CB -0.529 41.444 42.059 -0.142 0.000 0.896 194 L HN 0.295 nan 8.230 nan 0.000 0.432 195 L N -0.320 120.802 121.223 -0.169 0.000 2.017 195 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 195 L C 2.652 179.183 176.870 -0.566 0.000 1.073 195 L CA 1.237 55.758 54.840 -0.533 0.000 0.745 195 L CB -0.476 41.037 42.059 -0.910 0.000 0.894 195 L HN 0.254 nan 8.230 nan 0.000 0.432 196 E N 0.802 120.844 120.200 -0.264 0.000 2.077 196 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 196 E C 2.163 178.790 176.600 0.044 0.000 0.989 196 E CA 1.293 57.734 56.400 0.069 0.000 0.800 196 E CB -0.280 29.564 29.700 0.240 0.000 0.746 196 E HN 0.359 nan 8.360 nan 0.000 0.452 197 L N -0.006 121.224 121.223 0.011 0.000 2.012 197 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 197 L C 2.572 179.467 176.870 0.043 0.000 1.073 197 L CA 1.341 56.204 54.840 0.038 0.000 0.748 197 L CB -0.680 41.396 42.059 0.029 0.000 0.891 197 L HN 0.234 nan 8.230 nan 0.000 0.431 198 A N -0.532 122.278 122.820 -0.018 0.000 1.933 198 A HA -0.278 4.041 4.320 -0.002 0.000 0.218 198 A C 2.210 179.823 177.584 0.047 0.000 1.175 198 A CA 1.968 54.018 52.037 0.022 0.000 0.628 198 A CB -0.485 18.382 19.000 -0.223 0.000 0.814 198 A HN 0.429 nan 8.150 nan 0.000 0.444 199 Q N -0.231 119.564 119.800 -0.010 0.000 2.049 199 Q HA 0.075 4.414 4.340 -0.002 0.000 0.198 199 Q C 2.064 178.124 176.000 0.100 0.000 0.971 199 Q CA 2.109 57.951 55.803 0.064 0.000 0.833 199 Q CB -0.627 28.195 28.738 0.140 0.000 0.896 199 Q HN 0.501 nan 8.270 nan 0.000 0.434 200 A N 0.053 122.935 122.820 0.104 0.000 1.940 200 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 200 A C 1.714 179.350 177.584 0.087 0.000 1.176 200 A CA 1.355 53.451 52.037 0.098 0.000 0.631 200 A CB -0.510 18.551 19.000 0.101 0.000 0.814 200 A HN 0.435 nan 8.150 nan 0.000 0.446 201 L N -0.556 120.724 121.223 0.095 0.000 2.685 201 L HA 0.086 4.425 4.340 -0.002 0.000 0.233 201 L C 1.451 178.384 176.870 0.105 0.000 1.173 201 L CA 0.183 55.079 54.840 0.093 0.000 0.961 201 L CB 0.014 42.131 42.059 0.096 0.000 1.217 201 L HN 0.348 nan 8.230 nan 0.000 0.478 202 D N 0.803 121.272 120.400 0.115 0.000 2.104 202 D HA -0.203 4.436 4.640 -0.002 0.000 0.194 202 D C 2.154 178.509 176.300 0.092 0.000 0.994 202 D CA 1.568 55.650 54.000 0.135 0.000 0.830 202 D CB 0.193 41.069 40.800 0.127 0.000 0.959 202 D HN 0.268 nan 8.370 nan 0.000 0.452 203 L N -0.145 121.119 121.223 0.068 0.000 2.056 203 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 203 L C 2.400 179.291 176.870 0.035 0.000 1.078 203 L CA 1.134 56.002 54.840 0.046 0.000 0.749 203 L CB -0.476 41.607 42.059 0.039 0.000 0.901 203 L HN 0.014 nan 8.230 nan 0.000 0.433 204 E N 0.517 120.740 120.200 0.039 0.000 2.072 204 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 204 E C 2.273 178.882 176.600 0.016 0.000 0.985 204 E CA 1.020 57.437 56.400 0.028 0.000 0.801 204 E CB -0.296 29.424 29.700 0.033 0.000 0.750 204 E HN 0.352 nan 8.360 nan 0.000 0.452 205 L N 0.215 121.453 121.223 0.026 0.000 2.046 205 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 205 L C 2.508 179.346 176.870 -0.053 0.000 1.077 205 L CA 1.212 56.043 54.840 -0.015 0.000 0.747 205 L CB -0.478 41.591 42.059 0.017 0.000 0.896 205 L HN 0.146 nan 8.230 nan 0.000 0.432 206 S N -0.201 115.487 115.700 -0.019 0.000 2.368 206 S HA -0.192 4.277 4.470 -0.002 0.000 0.225 206 S C 2.146 176.730 174.600 -0.028 0.000 1.030 206 S CA 1.360 59.543 58.200 -0.028 0.000 0.999 206 S CB -0.063 63.142 63.200 0.007 0.000 0.844 206 S HN 0.309 nan 8.310 nan 0.000 0.459 207 R N 0.420 120.913 120.500 -0.013 0.000 2.092 207 R HA 0.106 4.445 4.340 -0.002 0.000 0.231 207 R C 2.616 178.903 176.300 -0.021 0.000 1.119 207 R CA 1.151 57.243 56.100 -0.012 0.000 0.970 207 R CB -0.496 29.803 30.300 -0.003 0.000 0.864 207 R HN 0.466 nan 8.270 nan 0.000 0.440 208 A N 1.343 124.146 122.820 -0.027 0.000 1.902 208 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 208 A C 2.024 179.580 177.584 -0.046 0.000 1.181 208 A CA 1.621 53.639 52.037 -0.033 0.000 0.623 208 A CB -0.387 18.594 19.000 -0.031 0.000 0.818 208 A HN 0.248 nan 8.150 nan 0.000 0.443 209 K N -0.093 120.265 120.400 -0.070 0.000 2.057 209 K HA -0.145 4.174 4.320 -0.002 0.000 0.207 209 K C 1.941 178.510 176.600 -0.050 0.000 1.049 209 K CA 1.651 57.890 56.287 -0.080 0.000 0.931 209 K CB -0.179 32.246 32.500 -0.124 0.000 0.714 209 K HN 0.423 nan 8.250 nan 0.000 0.440 210 K N 0.316 120.693 120.400 -0.039 0.000 2.209 210 K HA -0.135 4.184 4.320 -0.002 0.000 0.204 210 K C 1.770 178.358 176.600 -0.020 0.000 1.048 210 K CA 1.248 57.520 56.287 -0.025 0.000 0.940 210 K CB 0.075 32.565 32.500 -0.017 0.000 0.729 210 K HN 0.313 nan 8.250 nan 0.000 0.451 211 Q N -0.276 119.511 119.800 -0.020 0.000 2.415 211 Q HA 0.153 4.492 4.340 -0.002 0.000 0.206 211 Q C 0.107 176.097 176.000 -0.017 0.000 0.946 211 Q CA 0.225 56.018 55.803 -0.016 0.000 0.951 211 Q CB 0.495 29.225 28.738 -0.014 0.000 1.026 211 Q HN 0.314 nan 8.270 nan 0.000 0.510 212 A N 0.375 123.182 122.820 -0.022 0.000 2.745 212 A HA -0.200 4.119 4.320 -0.002 0.000 0.296 212 A C 0.585 178.159 177.584 -0.016 0.000 1.500 212 A CA 0.341 52.366 52.037 -0.020 0.000 0.766 212 A CB -2.044 16.947 19.000 -0.015 0.000 1.030 212 A HN 0.531 nan 8.150 nan 0.000 0.489 213 A N 0.376 123.184 122.820 -0.020 0.000 2.565 213 A HA 0.426 4.745 4.320 -0.002 0.000 0.237 213 A C 0.078 177.659 177.584 -0.004 0.000 1.053 213 A CA 0.044 52.073 52.037 -0.013 0.000 0.755 213 A CB 0.076 19.066 19.000 -0.016 0.000 0.980 213 A HN 0.647 nan 8.150 nan 0.000 0.506 214 P HA 0.072 nan 4.420 nan 0.000 0.245 214 P C -0.229 177.086 177.300 0.026 0.000 1.206 214 P CA 0.546 63.653 63.100 0.012 0.000 0.781 214 P CB 0.136 31.841 31.700 0.008 0.000 0.994 215 V N 0.181 120.112 119.914 0.028 0.000 2.378 215 V HA 0.301 4.420 4.120 -0.002 0.000 0.288 215 V C 0.549 176.672 176.094 0.049 0.000 1.016 215 V CA -0.260 62.073 62.300 0.054 0.000 0.840 215 V CB 1.452 33.321 31.823 0.077 0.000 0.994 215 V HN 0.002 nan 8.190 nan 0.000 0.431 216 T N 4.177 118.765 114.554 0.057 0.000 2.893 216 T HA 0.736 5.084 4.350 -0.002 0.000 0.281 216 T C -0.977 173.728 174.700 0.009 0.000 1.027 216 T CA -0.426 61.672 62.100 -0.003 0.000 0.953 216 T CB 1.372 70.211 68.868 -0.047 0.000 1.434 216 T HN 0.384 nan 8.240 nan 0.000 0.597 217 L N 1.884 123.049 121.223 -0.097 0.000 2.346 217 L HA 0.639 4.978 4.340 -0.002 0.000 0.274 217 L C -0.706 176.123 176.870 -0.068 0.000 1.007 217 L CA -0.330 54.474 54.840 -0.059 0.000 0.818 217 L CB 1.627 43.679 42.059 -0.012 0.000 1.284 217 L HN 0.709 nan 8.230 nan 0.000 0.424 218 Q N 4.183 123.959 119.800 -0.039 0.000 2.347 218 Q HA 0.650 4.989 4.340 -0.002 0.000 0.271 218 Q C -2.104 173.872 176.000 -0.040 0.000 1.064 218 Q CA -0.669 55.092 55.803 -0.069 0.000 0.800 218 Q CB 1.845 30.307 28.738 -0.461 0.000 1.304 218 Q HN 0.744 nan 8.270 nan 0.000 0.438 219 L N 4.745 125.974 121.223 0.011 0.000 2.333 219 L HA 0.546 4.885 4.340 -0.002 0.000 0.280 219 L C -0.928 175.798 176.870 -0.240 0.000 1.004 219 L CA -0.758 53.954 54.840 -0.213 0.000 0.820 219 L CB 1.521 43.452 42.059 -0.215 0.000 1.247 219 L HN 0.524 nan 8.230 nan 0.000 0.416 220 L N 3.608 124.578 121.223 -0.422 0.000 2.313 220 L HA 0.505 4.844 4.340 -0.002 0.000 0.283 220 L C -1.090 175.541 176.870 -0.398 0.000 1.013 220 L CA -0.310 54.388 54.840 -0.236 0.000 0.816 220 L CB 1.494 43.451 42.059 -0.169 0.000 1.236 220 L HN 0.420 nan 8.230 nan 0.000 0.419 221 F N 4.064 124.059 119.950 0.075 0.000 2.325 221 F HA 0.443 4.969 4.527 -0.002 0.000 0.369 221 F C 0.005 176.035 175.800 0.384 0.000 1.095 221 F CA -0.517 57.596 58.000 0.187 0.000 1.082 221 F CB 0.942 39.992 39.000 0.082 0.000 1.289 221 F HN 0.226 nan 8.300 nan 0.000 0.462 222 L N 2.760 124.254 121.223 0.451 0.000 2.350 222 L HA 0.349 4.688 4.340 -0.002 0.000 0.275 222 L C 0.151 177.195 176.870 0.290 0.000 1.099 222 L CA -0.348 54.731 54.840 0.398 0.000 0.808 222 L CB 0.581 42.841 42.059 0.336 0.000 1.149 222 L HN 0.443 nan 8.230 nan 0.000 0.442 223 D N 1.111 121.643 120.400 0.221 0.000 2.340 223 D HA 0.385 5.024 4.640 -0.002 0.000 0.251 223 D C 0.859 177.272 176.300 0.188 0.000 1.080 223 D CA 0.484 54.465 54.000 -0.031 0.000 0.971 223 D CB 1.612 42.462 40.800 0.082 0.000 1.137 223 D HN 0.680 nan 8.370 nan 0.000 0.475 224 G N 1.984 110.918 108.800 0.224 0.000 2.249 224 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.273 224 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.273 224 G C 0.959 176.014 174.900 0.258 0.000 1.036 224 G CA 0.786 46.110 45.100 0.375 0.000 0.824 224 G HN 0.581 nan 8.290 nan 0.000 0.504 225 E N 0.058 120.332 120.200 0.122 0.000 2.077 225 E HA -0.101 4.247 4.350 -0.002 0.000 0.193 225 E C 1.009 177.611 176.600 0.003 0.000 0.989 225 E CA 0.975 57.378 56.400 0.005 0.000 0.800 225 E CB 0.042 29.613 29.700 -0.215 0.000 0.746 225 E HN 0.679 nan 8.360 nan 0.000 0.452 226 E N 0.382 120.586 120.200 0.006 0.000 2.366 226 E HA 0.301 4.650 4.350 -0.002 0.000 0.266 226 E C -0.407 176.264 176.600 0.117 0.000 1.051 226 E CA -0.138 56.276 56.400 0.024 0.000 0.884 226 E CB 1.173 30.865 29.700 -0.013 0.000 1.006 226 E HN 0.202 nan 8.360 nan 0.000 0.417 227 A N 2.811 125.677 122.820 0.078 0.000 2.498 227 A HA 0.064 4.383 4.320 -0.002 0.000 0.239 227 A C 1.147 178.783 177.584 0.086 0.000 1.068 227 A CA -0.022 52.088 52.037 0.122 0.000 0.766 227 A CB 0.116 19.157 19.000 0.069 0.000 1.003 227 A HN 0.679 nan 8.150 nan 0.000 0.497 228 L N 0.864 122.182 121.223 0.157 0.000 2.209 228 L HA 0.042 4.381 4.340 -0.002 0.000 0.207 228 L C 1.359 178.223 176.870 -0.009 0.000 1.094 228 L CA 1.024 55.896 54.840 0.053 0.000 0.790 228 L CB -0.051 42.042 42.059 0.056 0.000 0.932 228 L HN 0.611 nan 8.230 nan 0.000 0.447 229 K N -0.425 120.007 120.400 0.054 0.000 2.609 229 K HA 0.174 4.493 4.320 -0.002 0.000 0.195 229 K C -0.404 176.308 176.600 0.187 0.000 1.144 229 K CA -0.033 56.285 56.287 0.052 0.000 1.084 229 K CB 0.880 33.357 32.500 -0.039 0.000 0.877 229 K HN 0.068 nan 8.250 nan 0.000 0.540 230 E N 0.219 120.494 120.200 0.125 0.000 2.328 230 E HA -0.242 4.107 4.350 -0.002 0.000 0.233 230 E C -0.761 175.964 176.600 0.209 0.000 1.219 230 E CA 0.376 56.850 56.400 0.123 0.000 0.717 230 E CB -0.938 28.793 29.700 0.052 0.000 1.210 230 E HN 0.398 nan 8.360 nan 0.000 0.381 231 W N 1.371 122.671 121.300 0.001 0.000 1.919 231 W HA 0.369 5.027 4.660 -0.002 0.000 0.347 231 W C 0.794 177.317 176.519 0.007 0.000 0.698 231 W CA 0.769 58.119 57.345 0.008 0.000 2.240 231 W CB -0.005 29.467 29.460 0.019 0.000 2.021 231 W HN 0.435 nan 8.180 nan 0.000 0.527 232 G N 2.818 111.561 108.800 -0.095 0.000 2.796 232 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.571 232 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.571 232 G C -1.725 173.152 174.900 -0.039 0.000 1.370 232 G CA -0.546 44.489 45.100 -0.108 0.000 0.856 232 G HN 0.095 nan 8.290 nan 0.000 0.538 233 P HA 0.068 nan 4.420 nan 0.000 0.226 233 P C 1.299 178.548 177.300 -0.084 0.000 1.153 233 P CA 1.054 64.121 63.100 -0.056 0.000 0.777 233 P CB 0.122 31.788 31.700 -0.055 0.000 0.794 234 K N -0.336 120.019 120.400 -0.075 0.000 2.404 234 K HA 0.036 4.355 4.320 -0.002 0.000 0.194 234 K C 0.332 176.815 176.600 -0.194 0.000 1.023 234 K CA 0.287 56.500 56.287 -0.123 0.000 1.094 234 K CB -0.264 32.203 32.500 -0.055 0.000 0.841 234 K HN 0.102 nan 8.250 nan 0.000 0.523 235 D N 1.985 122.335 120.400 -0.084 0.000 2.767 235 D HA 0.091 4.729 4.640 -0.002 0.000 0.241 235 D C -0.902 175.328 176.300 -0.117 0.000 1.187 235 D CA -0.120 53.873 54.000 -0.011 0.000 0.999 235 D CB -0.112 40.817 40.800 0.215 0.000 1.042 235 D HN 0.093 nan 8.370 nan 0.000 0.510 236 S N 0.322 115.731 115.700 -0.486 0.000 2.622 236 S HA 0.252 4.721 4.470 -0.002 0.000 0.275 236 S C -0.112 174.233 174.600 -0.425 0.000 1.112 236 S CA -0.953 57.085 58.200 -0.271 0.000 0.837 236 S CB 0.188 63.323 63.200 -0.108 0.000 1.082 236 S HN 0.287 nan 8.310 nan 0.000 0.456 237 L N 0.320 121.445 121.223 -0.164 0.000 3.717 237 L HA -0.275 4.064 4.340 -0.002 0.000 0.414 237 L C 0.769 177.557 176.870 -0.136 0.000 1.228 237 L CA 0.624 55.402 54.840 -0.103 0.000 0.918 237 L CB -2.422 39.571 42.059 -0.110 0.000 1.865 237 L HN 0.853 nan 8.230 nan 0.000 0.922 238 Y N 0.261 120.479 120.300 -0.136 0.000 2.114 238 Y HA -0.171 4.378 4.550 -0.002 0.000 0.284 238 Y C 2.449 178.318 175.900 -0.052 0.000 1.143 238 Y CA 2.048 59.986 58.100 -0.270 0.000 1.135 238 Y CB -0.418 37.479 38.460 -0.939 0.000 0.980 238 Y HN 0.371 nan 8.280 nan 0.000 0.499 239 G N -0.677 108.259 108.800 0.227 0.000 2.404 239 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.215 239 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.215 239 G C 1.837 176.894 174.900 0.261 0.000 1.174 239 G CA 1.263 46.587 45.100 0.373 0.000 0.780 239 G HN 0.476 nan 8.290 nan 0.000 0.537 240 S N 0.618 116.443 115.700 0.209 0.000 2.383 240 S HA -0.042 4.427 4.470 -0.002 0.000 0.227 240 S C 2.233 176.809 174.600 -0.040 0.000 1.026 240 S CA 1.004 59.331 58.200 0.212 0.000 0.981 240 S CB -0.333 63.032 63.200 0.274 0.000 0.818 240 S HN 0.405 nan 8.310 nan 0.000 0.472 241 R N 0.282 120.725 120.500 -0.095 0.000 2.073 241 R HA -0.097 4.242 4.340 -0.002 0.000 0.234 241 R C 2.603 178.766 176.300 -0.228 0.000 1.134 241 R CA 1.619 57.601 56.100 -0.197 0.000 0.952 241 R CB -0.664 29.531 30.300 -0.175 0.000 0.850 241 R HN 0.617 nan 8.270 nan 0.000 0.433 242 H N 0.586 119.463 119.070 -0.321 0.000 2.326 242 H HA -0.109 4.446 4.556 -0.002 0.000 0.301 242 H C 2.023 177.175 175.328 -0.294 0.000 1.081 242 H CA 1.509 57.266 56.048 -0.484 0.000 1.334 242 H CB 0.129 29.174 29.762 -1.195 0.000 1.385 242 H HN 0.084 nan 8.280 nan 0.000 0.504 243 L N 1.111 122.308 121.223 -0.045 0.000 2.093 243 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 243 L C 2.669 179.492 176.870 -0.078 0.000 1.085 243 L CA 1.850 56.726 54.840 0.061 0.000 0.755 243 L CB -1.042 41.204 42.059 0.311 0.000 0.904 243 L HN 0.293 nan 8.230 nan 0.000 0.435 244 A N -1.091 121.512 122.820 -0.360 0.000 1.898 244 A HA -0.250 4.069 4.320 -0.002 0.000 0.216 244 A C 2.255 179.626 177.584 -0.354 0.000 1.181 244 A CA 1.607 53.264 52.037 -0.634 0.000 0.620 244 A CB -0.679 17.611 19.000 -1.182 0.000 0.819 244 A HN 0.527 nan 8.150 nan 0.000 0.442 245 Q N -0.457 119.133 119.800 -0.350 0.000 2.084 245 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 245 Q C 1.860 177.709 176.000 -0.253 0.000 0.978 245 Q CA 1.859 57.487 55.803 -0.292 0.000 0.844 245 Q CB -0.601 27.941 28.738 -0.326 0.000 0.898 245 Q HN 0.521 nan 8.270 nan 0.000 0.426 246 L N -0.420 120.622 121.223 -0.302 0.000 2.017 246 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 246 L C 2.161 178.989 176.870 -0.071 0.000 1.073 246 L CA 1.935 56.656 54.840 -0.198 0.000 0.745 246 L CB -0.498 41.452 42.059 -0.182 0.000 0.894 246 L HN 0.331 nan 8.230 nan 0.000 0.432 247 M N -0.846 118.736 119.600 -0.030 0.000 2.213 247 M HA -0.213 4.266 4.480 -0.002 0.000 0.263 247 M C 2.126 178.432 176.300 0.009 0.000 1.062 247 M CA 1.887 57.209 55.300 0.036 0.000 1.105 247 M CB -0.451 32.221 32.600 0.121 0.000 1.385 247 M HN 0.432 nan 8.290 nan 0.000 0.417 248 E N 0.231 120.406 120.200 -0.041 0.000 2.268 248 E HA -0.158 4.190 4.350 -0.002 0.000 0.195 248 E C 1.649 178.231 176.600 -0.030 0.000 0.995 248 E CA 1.447 57.822 56.400 -0.041 0.000 0.836 248 E CB 0.129 29.779 29.700 -0.084 0.000 0.763 248 E HN 0.476 nan 8.360 nan 0.000 0.491 249 S N -0.306 115.373 115.700 -0.035 0.000 2.575 249 S HA 0.180 4.649 4.470 -0.002 0.000 0.215 249 S C 0.692 175.295 174.600 0.005 0.000 0.966 249 S CA -0.478 57.709 58.200 -0.023 0.000 0.911 249 S CB -0.011 63.164 63.200 -0.042 0.000 0.780 249 S HN 0.164 nan 8.310 nan 0.000 0.514 250 I N 2.896 123.479 120.570 0.023 0.000 2.362 250 I HA 0.437 4.606 4.170 -0.002 0.000 0.289 250 I C -2.704 173.454 176.117 0.068 0.000 0.994 250 I CA -2.875 58.454 61.300 0.047 0.000 1.158 250 I CB 1.961 39.998 38.000 0.062 0.000 1.315 250 I HN -0.041 nan 8.210 nan 0.000 0.451 251 P HA 0.149 nan 4.420 nan 0.000 0.271 251 P C -1.171 176.209 177.300 0.133 0.000 1.218 251 P CA 0.157 63.301 63.100 0.073 0.000 0.780 251 P CB 0.492 32.215 31.700 0.039 0.000 0.901 252 H N -0.251 118.828 119.070 0.014 0.000 2.961 252 H HA 0.562 5.116 4.556 -0.002 0.000 0.371 252 H C -1.207 174.125 175.328 0.006 0.000 1.190 252 H CA -0.587 55.469 56.048 0.015 0.000 1.138 252 H CB 1.648 31.427 29.762 0.027 0.000 1.816 252 H HN 0.173 nan 8.280 nan 0.000 0.551 253 S N 3.555 118.863 115.700 -0.654 0.000 2.433 253 S HA 0.288 4.757 4.470 -0.002 0.000 0.310 253 S C -1.805 172.609 174.600 -0.311 0.000 1.097 253 S CA -1.542 56.445 58.200 -0.354 0.000 1.103 253 S CB 0.944 63.981 63.200 -0.271 0.000 0.992 253 S HN 0.681 nan 8.310 nan 0.000 0.469 254 P HA 0.190 nan 4.420 nan 0.000 0.227 254 P C 1.158 178.462 177.300 0.007 0.000 1.161 254 P CA 0.983 64.059 63.100 -0.040 0.000 0.788 254 P CB -0.351 31.342 31.700 -0.012 0.000 0.822 255 G N 1.751 110.601 108.800 0.082 0.000 2.556 255 G HA2 -0.244 3.714 3.960 -0.002 0.000 0.283 255 G HA3 -0.244 3.714 3.960 -0.002 0.000 0.283 255 G C -1.560 173.374 174.900 0.057 0.000 1.177 255 G CA 0.650 45.818 45.100 0.114 0.000 0.978 255 G HN 0.224 nan 8.290 nan 0.000 0.554 256 P HA 0.178 nan 4.420 nan 0.000 0.245 256 P C 0.871 178.211 177.300 0.065 0.000 1.203 256 P CA 2.073 65.198 63.100 0.042 0.000 0.792 256 P CB 0.291 32.004 31.700 0.022 0.000 0.997 257 T N -3.915 110.684 114.554 0.075 0.000 2.910 257 T HA 0.414 4.763 4.350 -0.002 0.000 0.287 257 T C 1.151 175.912 174.700 0.102 0.000 1.050 257 T CA -0.823 61.327 62.100 0.083 0.000 1.011 257 T CB 1.904 70.797 68.868 0.042 0.000 1.195 257 T HN -0.256 nan 8.240 nan 0.000 0.540 258 R N -0.263 120.289 120.500 0.086 0.000 2.193 258 R HA 0.024 4.363 4.340 -0.002 0.000 0.229 258 R C 2.061 178.390 176.300 0.049 0.000 1.110 258 R CA 0.720 56.840 56.100 0.033 0.000 0.988 258 R CB -0.435 29.899 30.300 0.056 0.000 0.871 258 R HN 0.567 nan 8.270 nan 0.000 0.458 259 I N 1.022 121.633 120.570 0.070 0.000 2.208 259 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 259 I C 1.747 177.895 176.117 0.051 0.000 1.097 259 I CA 1.670 63.024 61.300 0.091 0.000 1.363 259 I CB -0.756 37.275 38.000 0.051 0.000 1.051 259 I HN 0.146 nan 8.210 nan 0.000 0.413 260 Q N 0.397 120.213 119.800 0.027 0.000 2.436 260 Q HA 0.066 4.405 4.340 -0.002 0.000 0.209 260 Q C 2.151 178.130 176.000 -0.034 0.000 0.965 260 Q CA 1.063 56.874 55.803 0.012 0.000 0.910 260 Q CB -0.361 28.394 28.738 0.028 0.000 0.980 260 Q HN 0.508 nan 8.270 nan 0.000 0.491 261 A N 0.202 122.959 122.820 -0.105 0.000 2.119 261 A HA 0.007 4.326 4.320 -0.002 0.000 0.217 261 A C 0.706 177.966 177.584 -0.540 0.000 1.153 261 A CA 0.250 52.095 52.037 -0.320 0.000 0.692 261 A CB -0.257 18.405 19.000 -0.563 0.000 0.799 261 A HN 0.301 nan 8.150 nan 0.000 0.458 262 I N 0.542 120.955 120.570 -0.262 0.000 2.347 262 I HA 0.031 4.200 4.170 -0.002 0.000 0.294 262 I C 1.307 177.389 176.117 -0.059 0.000 1.090 262 I CA -0.015 61.204 61.300 -0.135 0.000 1.314 262 I CB 0.913 38.970 38.000 0.095 0.000 1.423 262 I HN 0.418 nan 8.210 nan 0.000 0.503 263 E N 5.694 125.855 120.200 -0.065 0.000 2.112 263 E HA -0.043 4.306 4.350 -0.002 0.000 0.190 263 E C -0.086 176.550 176.600 0.059 0.000 0.979 263 E CA 0.728 57.142 56.400 0.022 0.000 0.814 263 E CB 0.505 30.243 29.700 0.064 0.000 0.762 263 E HN 0.471 nan 8.360 nan 0.000 0.460 264 L N -0.123 121.108 121.223 0.012 0.000 2.513 264 L HA 0.364 4.703 4.340 -0.002 0.000 0.261 264 L C -2.006 174.861 176.870 -0.005 0.000 0.945 264 L CA -0.613 54.221 54.840 -0.009 0.000 0.848 264 L CB 1.794 43.754 42.059 -0.166 0.000 1.334 264 L HN -0.034 nan 8.230 nan 0.000 0.407 265 F N 6.143 126.014 119.950 -0.132 0.000 2.347 265 F HA 0.606 5.132 4.527 -0.002 0.000 0.366 265 F C -0.481 175.226 175.800 -0.154 0.000 1.107 265 F CA -0.525 57.370 58.000 -0.174 0.000 1.058 265 F CB 1.153 40.037 39.000 -0.192 0.000 1.236 265 F HN 0.584 nan 8.300 nan 0.000 0.456 266 M N 8.385 127.819 119.600 -0.278 0.000 2.066 266 M HA 0.380 4.859 4.480 -0.002 0.000 0.340 266 M C -1.935 174.197 176.300 -0.281 0.000 1.053 266 M CA -1.122 54.055 55.300 -0.205 0.000 0.983 266 M CB 0.921 33.347 32.600 -0.289 0.000 1.520 266 M HN 0.619 nan 8.290 nan 0.000 0.428 267 L N 6.620 127.807 121.223 -0.060 0.000 2.257 267 L HA 0.498 4.837 4.340 -0.002 0.000 0.290 267 L C -1.654 175.246 176.870 0.049 0.000 1.044 267 L CA -0.288 54.550 54.840 -0.004 0.000 0.810 267 L CB 1.022 43.213 42.059 0.220 0.000 1.193 267 L HN 0.632 nan 8.230 nan 0.000 0.425 268 L N 5.435 126.637 121.223 -0.035 0.000 2.275 268 L HA 0.607 4.946 4.340 -0.002 0.000 0.288 268 L C -0.354 176.545 176.870 0.048 0.000 1.046 268 L CA 0.128 54.949 54.840 -0.032 0.000 0.805 268 L CB 1.190 43.192 42.059 -0.096 0.000 1.193 268 L HN 0.591 nan 8.230 nan 0.000 0.426 269 D N 2.790 123.232 120.400 0.069 0.000 2.803 269 D HA 0.450 5.088 4.640 -0.002 0.000 0.218 269 D C -0.481 175.858 176.300 0.064 0.000 1.245 269 D CA -0.432 53.635 54.000 0.112 0.000 0.821 269 D CB 1.589 42.512 40.800 0.206 0.000 1.626 269 D HN 0.392 nan 8.370 nan 0.000 0.487 270 L N 1.880 123.143 121.223 0.067 0.000 3.550 270 L HA -0.224 4.114 4.340 -0.002 0.000 0.523 270 L C -0.855 176.052 176.870 0.062 0.000 1.312 270 L CA 0.426 55.289 54.840 0.038 0.000 0.864 270 L CB -1.663 40.335 42.059 -0.101 0.000 1.592 270 L HN 0.322 nan 8.230 nan 0.000 0.859 271 L N -0.489 120.767 121.223 0.055 0.000 2.354 271 L HA 0.816 5.155 4.340 -0.002 0.000 0.269 271 L C 1.174 178.059 176.870 0.025 0.000 1.005 271 L CA 0.163 55.036 54.840 0.055 0.000 0.819 271 L CB 1.773 43.853 42.059 0.035 0.000 1.311 271 L HN 0.336 nan 8.230 nan 0.000 0.423 272 G N 1.121 109.936 108.800 0.024 0.000 2.231 272 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.206 272 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.206 272 G C 0.242 175.186 174.900 0.073 0.000 0.996 272 G CA -0.094 45.027 45.100 0.036 0.000 0.645 272 G HN 0.894 nan 8.290 nan 0.000 0.498 273 A N 1.625 124.476 122.820 0.052 0.000 2.332 273 A HA 0.717 5.036 4.320 -0.002 0.000 0.258 273 A C -1.380 176.228 177.584 0.040 0.000 1.087 273 A CA -0.516 51.556 52.037 0.059 0.000 0.802 273 A CB 0.213 19.238 19.000 0.041 0.000 1.042 273 A HN 0.264 nan 8.150 nan 0.000 0.489 274 P HA 0.108 nan 4.420 nan 0.000 0.272 274 P C -0.601 176.652 177.300 -0.077 0.000 1.223 274 P CA 0.016 63.063 63.100 -0.088 0.000 0.784 274 P CB 0.052 31.620 31.700 -0.221 0.000 0.923 275 N N -1.666 117.001 118.700 -0.055 0.000 2.738 275 N HA -0.121 4.618 4.740 -0.002 0.000 0.249 275 N C -2.063 173.377 175.510 -0.116 0.000 1.047 275 N CA -0.090 52.938 53.050 -0.036 0.000 0.707 275 N CB -1.544 36.913 38.487 -0.050 0.000 0.937 275 N HN 0.501 nan 8.380 nan 0.000 0.545 276 P HA 0.130 nan 4.420 nan 0.000 0.272 276 P C -0.291 176.651 177.300 -0.596 0.000 1.223 276 P CA 0.197 63.022 63.100 -0.460 0.000 0.784 276 P CB 0.944 32.231 31.700 -0.688 0.000 0.923 277 T N -0.984 113.184 114.554 -0.643 0.000 2.881 277 T HA 0.667 5.016 4.350 -0.002 0.000 0.290 277 T C -0.771 173.529 174.700 -0.666 0.000 1.000 277 T CA -0.564 61.167 62.100 -0.613 0.000 0.978 277 T CB 0.490 69.213 68.868 -0.241 0.000 0.997 277 T HN 0.090 nan 8.240 nan 0.000 0.443 278 F N 1.639 121.402 119.950 -0.311 0.000 2.508 278 F HA 0.723 5.248 4.527 -0.002 0.000 0.325 278 F C -0.558 175.125 175.800 -0.195 0.000 1.090 278 F CA -1.515 56.400 58.000 -0.142 0.000 0.945 278 F CB 1.407 40.282 39.000 -0.209 0.000 1.156 278 F HN 0.580 nan 8.300 nan 0.000 0.463 279 Y N -0.533 119.933 120.300 0.276 0.000 2.570 279 Y HA 0.459 5.008 4.550 -0.002 0.000 0.345 279 Y C 0.129 175.530 175.900 -0.830 0.000 1.014 279 Y CA -1.302 56.661 58.100 -0.228 0.000 1.063 279 Y CB 2.030 40.323 38.460 -0.278 0.000 1.272 279 Y HN 0.488 nan 8.280 nan 0.000 0.477 280 S N 1.341 116.294 115.700 -1.244 0.000 2.481 280 S HA 0.106 4.575 4.470 -0.002 0.000 0.276 280 S C 0.314 174.526 174.600 -0.646 0.000 1.247 280 S CA -0.347 57.265 58.200 -0.981 0.000 1.053 280 S CB 0.001 62.629 63.200 -0.953 0.000 0.925 280 S HN 0.698 nan 8.310 nan 0.000 0.491 281 H N 4.117 123.072 119.070 -0.193 0.000 2.563 281 H HA 0.228 4.783 4.556 -0.001 0.000 0.264 281 H C -0.731 174.117 175.328 -0.800 0.000 0.957 281 H CA 0.469 56.240 56.048 -0.460 0.000 1.173 281 H CB 0.208 29.665 29.762 -0.508 0.000 1.420 281 H HN 0.523 nan 8.280 nan 0.000 0.551 282 F N 0.283 120.297 119.950 0.106 0.000 2.553 282 F HA 0.298 4.824 4.527 -0.002 0.000 0.335 282 F C -1.784 174.051 175.800 0.058 0.000 1.148 282 F CA -2.521 55.543 58.000 0.106 0.000 0.963 282 F CB 1.966 41.057 39.000 0.152 0.000 1.217 282 F HN -0.211 nan 8.300 nan 0.000 0.441 283 P HA -0.186 nan 4.420 nan 0.000 0.217 283 P C 1.875 179.257 177.300 0.136 0.000 1.148 283 P CA 1.313 64.471 63.100 0.096 0.000 0.828 283 P CB 0.188 31.930 31.700 0.069 0.000 0.783 284 R N 0.043 120.659 120.500 0.194 0.000 2.117 284 R HA -0.123 4.216 4.340 -0.002 0.000 0.243 284 R C 1.191 177.610 176.300 0.199 0.000 1.143 284 R CA 2.139 58.345 56.100 0.176 0.000 0.968 284 R CB -0.634 29.773 30.300 0.178 0.000 0.863 284 R HN 0.255 nan 8.270 nan 0.000 0.444 285 T N -2.855 111.857 114.554 0.264 0.000 3.174 285 T HA 0.136 4.485 4.350 -0.002 0.000 0.269 285 T C 1.292 176.151 174.700 0.264 0.000 1.017 285 T CA -0.023 62.288 62.100 0.351 0.000 0.899 285 T CB 0.840 69.979 68.868 0.453 0.000 1.077 285 T HN 0.037 nan 8.240 nan 0.000 0.552 286 V N 2.929 122.910 119.914 0.112 0.000 2.594 286 V HA -0.203 3.916 4.120 -0.002 0.000 0.253 286 V C 2.845 178.883 176.094 -0.095 0.000 1.069 286 V CA 2.222 64.505 62.300 -0.027 0.000 1.082 286 V CB -0.644 31.097 31.823 -0.136 0.000 0.680 286 V HN 0.726 nan 8.190 nan 0.000 0.469 287 R N -1.129 119.304 120.500 -0.112 0.000 2.105 287 R HA -0.213 4.126 4.340 -0.002 0.000 0.239 287 R C 2.002 178.178 176.300 -0.207 0.000 1.135 287 R CA 2.288 58.257 56.100 -0.218 0.000 0.967 287 R CB -0.956 29.061 30.300 -0.472 0.000 0.861 287 R HN 0.621 nan 8.270 nan 0.000 0.442 288 W N 0.121 121.569 121.300 0.246 0.000 2.436 288 W HA 0.055 4.715 4.660 0.000 0.000 0.284 288 W C 2.054 178.718 176.519 0.242 0.000 1.225 288 W CA -0.228 57.320 57.345 0.339 0.000 1.271 288 W CB -0.363 29.344 29.460 0.412 0.000 1.114 288 W HN -0.009 nan 8.180 nan 0.000 0.559 289 F N 0.719 120.788 119.950 0.198 0.000 2.134 289 F HA -0.277 4.249 4.527 -0.003 0.000 0.299 289 F C 2.636 178.451 175.800 0.024 0.000 1.097 289 F CA 1.959 59.994 58.000 0.059 0.000 1.264 289 F CB -0.559 38.451 39.000 0.016 0.000 1.001 289 F HN -0.121 nan 8.300 nan 0.000 0.479 290 H N 0.207 119.410 119.070 0.221 0.000 2.387 290 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 290 H C 2.436 177.753 175.328 -0.019 0.000 1.090 290 H CA 1.290 57.391 56.048 0.088 0.000 1.332 290 H CB -0.289 29.527 29.762 0.090 0.000 1.386 290 H HN 0.157 nan 8.280 nan 0.000 0.516 291 R N 0.660 121.262 120.500 0.171 0.000 2.073 291 R HA -0.070 4.269 4.340 -0.002 0.000 0.234 291 R C 2.741 179.069 176.300 0.047 0.000 1.134 291 R CA 0.529 56.723 56.100 0.156 0.000 0.952 291 R CB -1.005 29.491 30.300 0.327 0.000 0.850 291 R HN 0.325 nan 8.270 nan 0.000 0.433 292 L N 0.183 121.333 121.223 -0.123 0.000 2.042 292 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 292 L C 2.862 179.280 176.870 -0.753 0.000 1.076 292 L CA 1.434 55.926 54.840 -0.580 0.000 0.749 292 L CB -0.422 40.895 42.059 -1.237 0.000 0.893 292 L HN 0.176 nan 8.230 nan 0.000 0.432 293 R N -0.479 119.621 120.500 -0.666 0.000 2.073 293 R HA -0.201 4.137 4.340 -0.002 0.000 0.234 293 R C 2.564 178.822 176.300 -0.070 0.000 1.134 293 R CA 1.835 57.782 56.100 -0.257 0.000 0.952 293 R CB -0.278 29.986 30.300 -0.061 0.000 0.850 293 R HN 0.215 nan 8.270 nan 0.000 0.433 294 S N 0.111 115.783 115.700 -0.046 0.000 2.382 294 S HA -0.084 4.385 4.470 -0.002 0.000 0.228 294 S C 1.927 176.534 174.600 0.012 0.000 1.027 294 S CA 1.163 59.364 58.200 0.003 0.000 0.991 294 S CB -0.170 63.038 63.200 0.014 0.000 0.823 294 S HN 0.371 nan 8.310 nan 0.000 0.469 295 I N 1.267 121.837 120.570 -0.000 0.000 2.252 295 I HA -0.147 4.022 4.170 -0.002 0.000 0.245 295 I C 2.640 178.785 176.117 0.047 0.000 1.102 295 I CA 1.606 62.925 61.300 0.032 0.000 1.385 295 I CB -0.441 37.592 38.000 0.055 0.000 1.064 295 I HN 0.463 nan 8.210 nan 0.000 0.414 296 E N 1.661 121.892 120.200 0.050 0.000 2.049 296 E HA -0.296 4.053 4.350 -0.002 0.000 0.198 296 E C 2.157 178.805 176.600 0.080 0.000 1.007 296 E CA 1.688 58.153 56.400 0.108 0.000 0.809 296 E CB 0.051 29.904 29.700 0.255 0.000 0.749 296 E HN 0.397 nan 8.360 nan 0.000 0.450 297 K N 0.100 120.548 120.400 0.079 0.000 2.026 297 K HA -0.188 4.131 4.320 -0.002 0.000 0.208 297 K C 2.482 179.145 176.600 0.105 0.000 1.048 297 K CA 1.435 57.770 56.287 0.080 0.000 0.929 297 K CB -0.232 32.297 32.500 0.048 0.000 0.713 297 K HN 0.068 nan 8.250 nan 0.000 0.439 298 R N 1.259 121.804 120.500 0.074 0.000 2.073 298 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 298 R C 2.273 178.615 176.300 0.070 0.000 1.134 298 R CA 1.250 57.390 56.100 0.066 0.000 0.952 298 R CB -0.261 30.067 30.300 0.047 0.000 0.850 298 R HN 0.123 nan 8.270 nan 0.000 0.433 299 L N -0.166 121.094 121.223 0.061 0.000 2.083 299 L HA -0.233 4.106 4.340 -0.002 0.000 0.209 299 L C 2.842 179.735 176.870 0.038 0.000 1.083 299 L CA 1.453 56.317 54.840 0.040 0.000 0.752 299 L CB -0.889 41.189 42.059 0.032 0.000 0.899 299 L HN 0.444 nan 8.230 nan 0.000 0.433 300 H N 1.283 120.323 119.070 -0.049 0.000 2.290 300 H HA -0.168 4.386 4.556 -0.002 0.000 0.298 300 H C 2.313 177.659 175.328 0.030 0.000 1.087 300 H CA 1.885 57.926 56.048 -0.011 0.000 1.291 300 H CB 0.136 29.942 29.762 0.073 0.000 1.369 300 H HN 0.251 nan 8.280 nan 0.000 0.492 301 R N 0.015 120.619 120.500 0.173 0.000 2.189 301 R HA 0.001 4.339 4.340 -0.002 0.000 0.223 301 R C 2.412 178.723 176.300 0.019 0.000 1.092 301 R CA 0.615 56.776 56.100 0.102 0.000 0.989 301 R CB 0.071 30.445 30.300 0.124 0.000 0.876 301 R HN 0.332 nan 8.270 nan 0.000 0.457 302 L N 0.347 121.578 121.223 0.013 0.000 2.599 302 L HA 0.071 4.410 4.340 -0.002 0.000 0.230 302 L C -0.310 176.547 176.870 -0.022 0.000 1.141 302 L CA 0.216 55.056 54.840 0.001 0.000 0.877 302 L CB -0.515 41.553 42.059 0.014 0.000 1.009 302 L HN 0.308 nan 8.230 nan 0.000 0.447 303 N N -0.296 118.369 118.700 -0.059 0.000 2.758 303 N HA -0.201 4.538 4.740 -0.002 0.000 0.248 303 N C 0.309 175.796 175.510 -0.039 0.000 1.076 303 N CA 0.067 53.076 53.050 -0.068 0.000 0.696 303 N CB -1.131 37.328 38.487 -0.046 0.000 0.979 303 N HN 0.279 nan 8.380 nan 0.000 0.550 304 L N -0.478 120.726 121.223 -0.031 0.000 2.906 304 L HA 0.358 4.697 4.340 -0.002 0.000 0.255 304 L C -0.081 176.791 176.870 0.002 0.000 1.166 304 L CA 0.071 54.908 54.840 -0.005 0.000 0.977 304 L CB 0.346 42.412 42.059 0.011 0.000 1.313 304 L HN 0.153 nan 8.230 nan 0.000 0.549 305 L N -0.260 120.950 121.223 -0.021 0.000 2.333 305 L HA 0.485 4.824 4.340 -0.002 0.000 0.269 305 L C -0.414 176.488 176.870 0.054 0.000 1.010 305 L CA -0.501 54.339 54.840 -0.000 0.000 0.818 305 L CB 1.982 43.952 42.059 -0.148 0.000 1.306 305 L HN 0.034 nan 8.230 nan 0.000 0.430 306 Q N 0.206 120.077 119.800 0.118 0.000 2.306 306 Q HA 0.353 4.692 4.340 -0.002 0.000 0.265 306 Q C -0.199 175.932 176.000 0.217 0.000 1.022 306 Q CA -0.669 55.213 55.803 0.133 0.000 0.853 306 Q CB 2.012 30.812 28.738 0.104 0.000 1.327 306 Q HN 0.713 nan 8.270 nan 0.000 0.449 307 S N 1.627 117.444 115.700 0.195 0.000 3.631 307 S HA -0.189 4.280 4.470 -0.002 0.000 0.366 307 S C -0.400 174.367 174.600 0.278 0.000 0.993 307 S CA 0.921 59.261 58.200 0.235 0.000 1.167 307 S CB -1.310 62.092 63.200 0.337 0.000 0.909 307 S HN 0.656 nan 8.310 nan 0.000 0.478 308 H N 0.238 119.385 119.070 0.128 0.000 2.429 308 H HA 0.227 4.781 4.556 -0.002 0.000 0.231 308 H C -2.096 173.327 175.328 0.157 0.000 1.416 308 H CA -1.518 54.600 56.048 0.116 0.000 1.443 308 H CB 0.984 30.825 29.762 0.132 0.000 1.591 308 H HN 0.187 nan 8.280 nan 0.000 0.507 309 P HA -0.048 nan 4.420 nan 0.000 0.225 309 P C 0.027 177.366 177.300 0.065 0.000 1.156 309 P CA 0.599 63.745 63.100 0.077 0.000 0.787 309 P CB 0.927 32.640 31.700 0.022 0.000 0.802 310 Q N -0.305 119.391 119.800 -0.174 0.000 2.235 310 Q HA 0.184 4.523 4.340 -0.002 0.000 0.256 310 Q C 0.975 176.637 176.000 -0.564 0.000 0.951 310 Q CA -0.448 55.198 55.803 -0.263 0.000 0.890 310 Q CB 1.532 30.125 28.738 -0.241 0.000 1.279 310 Q HN 0.033 nan 8.270 nan 0.000 0.444 311 E N 0.204 120.042 120.200 -0.604 0.000 2.077 311 E HA -0.106 4.242 4.350 -0.002 0.000 0.193 311 E C -0.101 176.322 176.600 -0.295 0.000 0.989 311 E CA 0.838 56.758 56.400 -0.801 0.000 0.800 311 E CB 0.254 29.726 29.700 -0.381 0.000 0.746 311 E HN 0.186 nan 8.360 nan 0.000 0.452 312 V N 1.099 120.887 119.914 -0.211 0.000 2.407 312 V HA 0.206 4.324 4.120 -0.002 0.000 0.291 312 V C 0.175 176.155 176.094 -0.190 0.000 1.018 312 V CA -0.185 62.057 62.300 -0.096 0.000 0.842 312 V CB 1.518 33.334 31.823 -0.012 0.000 0.996 312 V HN 0.182 nan 8.190 nan 0.000 0.426 313 M N 2.237 121.675 119.600 -0.271 0.000 2.627 313 M HA 0.168 4.647 4.480 -0.002 0.000 0.236 313 M C 1.164 177.381 176.300 -0.138 0.000 1.483 313 M CA 0.681 55.795 55.300 -0.309 0.000 1.139 313 M CB 0.455 32.695 32.600 -0.601 0.000 1.399 313 M HN 0.658 nan 8.290 nan 0.000 0.549 314 Y N 0.093 120.365 120.300 -0.047 0.000 2.230 314 Y HA 0.171 4.720 4.550 -0.002 0.000 0.294 314 Y C 0.694 176.361 175.900 -0.388 0.000 1.120 314 Y CA -0.156 57.757 58.100 -0.311 0.000 1.129 314 Y CB -0.590 37.742 38.460 -0.214 0.000 1.040 314 Y HN -0.071 nan 8.280 nan 0.000 0.519 315 F N 2.563 122.639 119.950 0.211 0.000 2.377 315 F HA 0.293 4.819 4.527 -0.001 0.000 0.360 315 F C 0.374 176.253 175.800 0.133 0.000 1.147 315 F CA -0.797 57.278 58.000 0.126 0.000 1.170 315 F CB 0.171 39.076 39.000 -0.157 0.000 1.339 315 F HN -0.074 nan 8.300 nan 0.000 0.552 316 Q N 5.068 124.975 119.800 0.179 0.000 2.214 316 Q HA 0.416 4.755 4.340 -0.002 0.000 0.251 316 Q C -2.303 173.854 176.000 0.262 0.000 0.936 316 Q CA -1.914 53.926 55.803 0.062 0.000 0.894 316 Q CB 1.665 30.194 28.738 -0.349 0.000 1.252 316 Q HN 0.253 nan 8.270 nan 0.000 0.448 317 P HA 0.345 nan 4.420 nan 0.000 0.278 317 P C 0.124 177.587 177.300 0.272 0.000 1.266 317 P CA 0.207 63.470 63.100 0.272 0.000 0.807 317 P CB 0.845 32.665 31.700 0.200 0.000 1.094 318 G N 0.358 109.249 108.800 0.152 0.000 2.681 318 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.220 318 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.220 318 G C -0.848 174.052 174.900 -0.001 0.000 1.353 318 G CA -0.085 45.054 45.100 0.065 0.000 0.872 318 G HN 0.763 nan 8.290 nan 0.000 0.557 319 E N 0.522 120.624 120.200 -0.163 0.000 3.191 319 E HA 0.334 4.683 4.350 -0.002 0.000 0.303 319 E C -1.495 174.815 176.600 -0.483 0.000 1.197 319 E CA -0.819 55.380 56.400 -0.336 0.000 0.901 319 E CB 1.022 30.587 29.700 -0.225 0.000 1.446 319 E HN 0.301 nan 8.360 nan 0.000 0.385 320 P HA 0.035 nan 4.420 nan 0.000 0.220 320 P C 0.016 176.747 177.300 -0.948 0.000 1.152 320 P CA 0.597 63.244 63.100 -0.755 0.000 0.812 320 P CB 0.201 31.442 31.700 -0.765 0.000 0.792 321 F N -0.264 119.409 119.950 -0.461 0.000 2.508 321 F HA 0.587 5.112 4.527 -0.002 0.000 0.325 321 F C 1.380 177.126 175.800 -0.090 0.000 1.090 321 F CA -0.827 57.033 58.000 -0.233 0.000 0.945 321 F CB 1.308 40.204 39.000 -0.174 0.000 1.156 321 F HN -0.167 nan 8.300 nan 0.000 0.463 322 G N 0.179 109.045 108.800 0.109 0.000 2.535 322 G HA2 0.347 4.306 3.960 -0.002 0.000 0.282 322 G HA3 0.347 4.306 3.960 -0.002 0.000 0.282 322 G C -0.395 174.505 174.900 0.000 0.000 1.350 322 G CA -0.504 44.660 45.100 0.107 0.000 1.039 322 G HN 0.601 nan 8.290 nan 0.000 0.509 323 S N -1.750 113.807 115.700 -0.238 0.000 2.592 323 S HA 0.446 4.915 4.470 -0.002 0.000 0.271 323 S C 0.232 174.833 174.600 0.002 0.000 1.326 323 S CA -0.225 57.757 58.200 -0.364 0.000 1.024 323 S CB 0.565 63.621 63.200 -0.241 0.000 0.921 323 S HN 1.137 nan 8.310 nan 0.000 0.527 324 V N 1.885 121.882 119.914 0.139 0.000 3.046 324 V HA 0.637 4.756 4.120 -0.002 0.000 0.316 324 V C -0.009 176.284 176.094 0.332 0.000 1.104 324 V CA -1.126 61.295 62.300 0.203 0.000 1.006 324 V CB 1.392 33.361 31.823 0.244 0.000 1.058 324 V HN 0.954 nan 8.190 nan 0.000 0.440 325 E N 1.178 121.513 120.200 0.226 0.000 2.452 325 E HA 0.247 4.596 4.350 -0.002 0.000 0.261 325 E C -0.833 175.915 176.600 0.247 0.000 0.987 325 E CA 0.440 56.945 56.400 0.174 0.000 0.926 325 E CB 0.522 30.276 29.700 0.090 0.000 0.934 325 E HN 0.901 nan 8.360 nan 0.000 0.452 326 D N 1.692 122.204 120.400 0.186 0.000 2.792 326 D HA 0.068 4.707 4.640 -0.002 0.000 0.335 326 D C -0.390 175.994 176.300 0.140 0.000 1.353 326 D CA -0.508 53.648 54.000 0.260 0.000 0.839 326 D CB 0.734 41.820 40.800 0.476 0.000 1.396 326 D HN 0.368 nan 8.370 nan 0.000 0.479 327 D N -0.729 119.817 120.400 0.245 0.000 2.351 327 D HA -0.136 4.503 4.640 -0.002 0.000 0.216 327 D C 1.584 178.037 176.300 0.256 0.000 0.968 327 D CA 0.805 54.954 54.000 0.249 0.000 0.899 327 D CB -0.102 40.901 40.800 0.338 0.000 0.907 327 D HN 0.443 nan 8.370 nan 0.000 0.514 328 H N -0.072 119.026 119.070 0.047 0.000 2.495 328 H HA -0.020 4.535 4.556 -0.002 0.000 0.287 328 H C 2.050 177.279 175.328 -0.165 0.000 1.033 328 H CA 0.162 56.097 56.048 -0.187 0.000 1.307 328 H CB -0.299 29.328 29.762 -0.224 0.000 1.401 328 H HN 0.076 nan 8.280 nan 0.000 0.555 329 I N 2.031 122.170 120.570 -0.719 0.000 2.163 329 I HA -0.139 4.030 4.170 -0.002 0.000 0.243 329 I C -0.468 175.450 176.117 -0.332 0.000 1.085 329 I CA 0.914 61.883 61.300 -0.551 0.000 1.347 329 I CB -1.986 35.754 38.000 -0.433 0.000 1.044 329 I HN 0.248 nan 8.210 nan 0.000 0.408 330 P HA -0.129 nan 4.420 nan 0.000 0.220 330 P C 1.741 178.708 177.300 -0.554 0.000 1.148 330 P CA 1.413 64.260 63.100 -0.422 0.000 0.803 330 P CB -0.080 31.321 31.700 -0.498 0.000 0.782 331 F N -1.418 118.313 119.950 -0.366 0.000 2.149 331 F HA -0.015 4.511 4.527 -0.002 0.000 0.294 331 F C 2.225 177.824 175.800 -0.335 0.000 1.095 331 F CA 0.609 58.364 58.000 -0.409 0.000 1.276 331 F CB -1.427 37.110 39.000 -0.773 0.000 1.023 331 F HN -0.209 nan 8.300 nan 0.000 0.480 332 L N 0.450 121.558 121.223 -0.191 0.000 2.043 332 L HA -0.191 4.148 4.340 -0.002 0.000 0.212 332 L C 2.407 179.199 176.870 -0.129 0.000 1.075 332 L CA 1.770 56.503 54.840 -0.178 0.000 0.752 332 L CB -0.448 41.499 42.059 -0.187 0.000 0.891 332 L HN -0.063 nan 8.230 nan 0.000 0.432 333 R N -0.167 120.243 120.500 -0.150 0.000 2.237 333 R HA -0.019 4.320 4.340 -0.002 0.000 0.219 333 R C 1.783 178.018 176.300 -0.109 0.000 1.080 333 R CA 0.845 56.874 56.100 -0.119 0.000 0.995 333 R CB -0.498 29.717 30.300 -0.142 0.000 0.875 333 R HN 0.472 nan 8.270 nan 0.000 0.462 334 R N -0.707 119.720 120.500 -0.123 0.000 2.427 334 R HA 0.148 4.487 4.340 -0.002 0.000 0.262 334 R C 0.640 176.908 176.300 -0.053 0.000 0.943 334 R CA 0.508 56.551 56.100 -0.096 0.000 1.081 334 R CB 0.667 30.889 30.300 -0.129 0.000 1.166 334 R HN 0.295 nan 8.270 nan 0.000 0.534 335 G N 0.511 109.282 108.800 -0.048 0.000 2.157 335 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.239 335 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.239 335 G C 0.161 175.053 174.900 -0.014 0.000 0.982 335 G CA -0.168 44.918 45.100 -0.023 0.000 0.650 335 G HN 0.124 nan 8.290 nan 0.000 0.527 336 V N 2.567 122.468 119.914 -0.022 0.000 2.555 336 V HA 0.402 4.521 4.120 -0.002 0.000 0.286 336 V C -1.325 174.748 176.094 -0.035 0.000 1.044 336 V CA -1.069 61.230 62.300 -0.002 0.000 1.026 336 V CB 1.140 32.975 31.823 0.019 0.000 0.981 336 V HN 0.205 nan 8.190 nan 0.000 0.480 337 P HA 0.288 nan 4.420 nan 0.000 0.276 337 P C -0.833 176.467 177.300 -0.000 0.000 1.230 337 P CA -0.044 63.065 63.100 0.015 0.000 0.776 337 P CB 0.887 32.653 31.700 0.109 0.000 0.888 338 V N 4.599 124.438 119.914 -0.125 0.000 2.680 338 V HA 0.431 4.550 4.120 -0.002 0.000 0.309 338 V C -0.045 176.072 176.094 0.038 0.000 1.052 338 V CA -0.785 61.449 62.300 -0.111 0.000 0.908 338 V CB 2.088 33.666 31.823 -0.408 0.000 1.001 338 V HN 0.418 nan 8.190 nan 0.000 0.431 339 L N 3.870 125.205 121.223 0.186 0.000 2.325 339 L HA 0.560 4.899 4.340 -0.002 0.000 0.281 339 L C -0.377 176.688 176.870 0.325 0.000 1.004 339 L CA -0.372 54.660 54.840 0.320 0.000 0.823 339 L CB 1.108 43.321 42.059 0.256 0.000 1.236 339 L HN 0.798 nan 8.230 nan 0.000 0.415 340 H N 5.766 125.029 119.070 0.322 0.000 2.724 340 H HA 0.247 4.802 4.556 -0.002 0.000 0.278 340 H C -0.824 174.634 175.328 0.218 0.000 1.159 340 H CA -0.950 55.213 56.048 0.192 0.000 1.254 340 H CB 1.238 31.073 29.762 0.121 0.000 1.412 340 H HN 0.499 nan 8.280 nan 0.000 0.488 341 L N 7.949 129.292 121.223 0.199 0.000 2.422 341 L HA 0.318 4.657 4.340 -0.002 0.000 0.256 341 L C -1.056 175.760 176.870 -0.090 0.000 1.202 341 L CA 0.085 54.888 54.840 -0.062 0.000 1.119 341 L CB -0.423 41.516 42.059 -0.200 0.000 1.383 341 L HN 0.593 nan 8.230 nan 0.000 0.411 342 I N 1.171 121.742 120.570 0.003 0.000 2.582 342 I HA 0.361 4.530 4.170 -0.002 0.000 0.292 342 I C -0.204 176.108 176.117 0.325 0.000 1.066 342 I CA -0.427 60.896 61.300 0.039 0.000 1.053 342 I CB 2.180 39.981 38.000 -0.332 0.000 1.241 342 I HN 0.338 nan 8.210 nan 0.000 0.421 343 S N 4.486 120.365 115.700 0.299 0.000 2.533 343 S HA 0.355 4.824 4.470 -0.002 0.000 0.282 343 S C -0.246 174.457 174.600 0.171 0.000 1.304 343 S CA 0.008 58.300 58.200 0.153 0.000 1.063 343 S CB -0.056 63.140 63.200 -0.007 0.000 0.881 343 S HN 0.663 nan 8.310 nan 0.000 0.493 344 T N 4.069 118.710 114.554 0.145 0.000 2.949 344 T HA 0.563 4.912 4.350 -0.002 0.000 0.300 344 T C -3.158 171.470 174.700 -0.120 0.000 0.988 344 T CA -1.914 60.206 62.100 0.034 0.000 0.993 344 T CB 1.471 70.440 68.868 0.168 0.000 0.984 344 T HN 0.306 nan 8.240 nan 0.000 0.442 345 P HA 0.284 nan 4.420 nan 0.000 0.270 345 P C -0.064 177.157 177.300 -0.132 0.000 1.223 345 P CA -0.610 62.157 63.100 -0.555 0.000 0.785 345 P CB 0.289 31.673 31.700 -0.526 0.000 0.923 346 F N 0.814 120.537 119.950 -0.378 0.000 2.539 346 F HA 0.143 4.669 4.527 -0.002 0.000 0.340 346 F C -1.312 174.401 175.800 -0.145 0.000 1.185 346 F CA -2.209 55.606 58.000 -0.308 0.000 1.333 346 F CB -1.878 36.772 39.000 -0.583 0.000 1.152 346 F HN 0.217 nan 8.300 nan 0.000 0.602 347 P HA 0.031 nan 4.420 nan 0.000 0.266 347 P C 0.113 177.519 177.300 0.176 0.000 1.193 347 P CA 0.433 63.609 63.100 0.127 0.000 0.770 347 P CB 0.405 32.196 31.700 0.151 0.000 0.836 348 A N 3.169 126.062 122.820 0.121 0.000 1.948 348 A HA -0.182 4.137 4.320 -0.002 0.000 0.220 348 A C 1.752 179.450 177.584 0.190 0.000 1.177 348 A CA 2.282 54.397 52.037 0.129 0.000 0.636 348 A CB -1.617 17.432 19.000 0.081 0.000 0.815 348 A HN 0.539 nan 8.150 nan 0.000 0.449 349 V N -4.833 115.201 119.914 0.199 0.000 3.510 349 V HA 0.026 4.145 4.120 -0.002 0.000 0.270 349 V C 0.876 177.165 176.094 0.324 0.000 1.201 349 V CA -0.049 62.380 62.300 0.215 0.000 1.166 349 V CB -1.576 30.341 31.823 0.158 0.000 0.825 349 V HN 0.542 nan 8.190 nan 0.000 0.484 350 W N 2.628 124.031 121.300 0.170 0.000 2.385 350 W HA 0.158 4.818 4.660 -0.002 0.000 0.336 350 W C 1.068 177.771 176.519 0.306 0.000 1.351 350 W CA 1.096 58.561 57.345 0.200 0.000 1.295 350 W CB -0.748 28.789 29.460 0.127 0.000 1.239 350 W HN 0.573 nan 8.180 nan 0.000 0.565 351 H N 2.141 121.007 119.070 -0.341 0.000 2.820 351 H HA -0.223 4.332 4.556 -0.002 0.000 0.295 351 H C 0.250 175.559 175.328 -0.031 0.000 1.187 351 H CA 0.794 56.541 56.048 -0.500 0.000 1.144 351 H CB -1.577 27.496 29.762 -1.149 0.000 1.354 351 H HN 0.464 nan 8.280 nan 0.000 0.395 352 T N -3.472 111.214 114.554 0.221 0.000 2.916 352 T HA 0.355 4.704 4.350 -0.002 0.000 0.292 352 T C -2.261 172.524 174.700 0.142 0.000 1.055 352 T CA -2.060 60.118 62.100 0.131 0.000 1.009 352 T CB 2.838 71.791 68.868 0.141 0.000 1.118 352 T HN -0.272 nan 8.240 nan 0.000 0.497 353 P HA 0.138 nan 4.420 nan 0.000 0.234 353 P C 1.113 178.401 177.300 -0.021 0.000 1.167 353 P CA 0.404 63.479 63.100 -0.041 0.000 0.763 353 P CB -0.329 31.283 31.700 -0.145 0.000 0.835 354 A N -0.386 122.450 122.820 0.026 0.000 2.235 354 A HA -0.066 4.253 4.320 -0.002 0.000 0.208 354 A C 1.115 178.712 177.584 0.022 0.000 1.172 354 A CA 0.352 52.403 52.037 0.024 0.000 0.786 354 A CB -1.058 17.970 19.000 0.048 0.000 0.804 354 A HN 0.011 nan 8.150 nan 0.000 0.479 355 D N 1.770 122.179 120.400 0.016 0.000 2.545 355 D HA 0.201 4.840 4.640 -0.002 0.000 0.227 355 D C 0.375 176.583 176.300 -0.154 0.000 1.150 355 D CA 0.610 54.593 54.000 -0.028 0.000 1.046 355 D CB -0.251 40.573 40.800 0.040 0.000 1.098 355 D HN 0.427 nan 8.370 nan 0.000 0.502 356 T N -1.418 113.087 114.554 -0.082 0.000 2.864 356 T HA 0.307 4.656 4.350 -0.002 0.000 0.289 356 T C 1.132 175.812 174.700 -0.033 0.000 1.082 356 T CA -0.818 61.228 62.100 -0.091 0.000 1.009 356 T CB 1.590 70.420 68.868 -0.064 0.000 1.234 356 T HN 0.137 nan 8.240 nan 0.000 0.526 357 E N -0.343 119.842 120.200 -0.025 0.000 2.085 357 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 357 E C 1.901 178.584 176.600 0.139 0.000 0.994 357 E CA 1.416 57.849 56.400 0.055 0.000 0.801 357 E CB -0.177 29.564 29.700 0.069 0.000 0.743 357 E HN 0.465 nan 8.360 nan 0.000 0.453 358 V N 1.499 121.467 119.914 0.089 0.000 2.626 358 V HA -0.168 3.951 4.120 -0.002 0.000 0.252 358 V C 1.283 177.434 176.094 0.096 0.000 1.067 358 V CA 1.706 64.062 62.300 0.093 0.000 1.081 358 V CB -0.372 31.485 31.823 0.055 0.000 0.686 358 V HN 0.320 nan 8.190 nan 0.000 0.468 359 N N -0.160 118.590 118.700 0.083 0.000 2.398 359 N HA 0.164 4.903 4.740 -0.002 0.000 0.188 359 N C 0.534 176.115 175.510 0.118 0.000 1.122 359 N CA 0.112 53.214 53.050 0.088 0.000 0.866 359 N CB -0.039 38.486 38.487 0.065 0.000 0.970 359 N HN 0.410 nan 8.380 nan 0.000 0.462 360 L N 0.312 121.623 121.223 0.147 0.000 2.476 360 L HA 0.037 4.376 4.340 -0.002 0.000 0.264 360 L C 0.911 177.928 176.870 0.245 0.000 1.224 360 L CA 0.181 55.137 54.840 0.194 0.000 0.821 360 L CB 0.339 42.549 42.059 0.251 0.000 1.101 360 L HN 0.186 nan 8.230 nan 0.000 0.488 361 H N 2.631 121.775 119.070 0.124 0.000 2.691 361 H HA 0.200 4.755 4.556 -0.002 0.000 0.281 361 H C -2.076 173.315 175.328 0.105 0.000 1.121 361 H CA -1.883 54.221 56.048 0.094 0.000 1.254 361 H CB 1.734 31.538 29.762 0.071 0.000 1.390 361 H HN 0.326 nan 8.280 nan 0.000 0.491 362 P HA -0.091 nan 4.420 nan 0.000 0.215 362 P C -1.621 175.566 177.300 -0.188 0.000 1.153 362 P CA 0.903 63.872 63.100 -0.218 0.000 0.853 362 P CB -0.484 30.921 31.700 -0.492 0.000 0.788 363 P HA -0.125 nan 4.420 nan 0.000 0.216 363 P C 1.460 178.822 177.300 0.104 0.000 1.150 363 P CA 1.860 64.929 63.100 -0.052 0.000 0.837 363 P CB -0.699 30.941 31.700 -0.100 0.000 0.786 364 T N -0.887 113.760 114.554 0.155 0.000 2.777 364 T HA -0.089 4.260 4.350 -0.002 0.000 0.266 364 T C 1.844 176.600 174.700 0.093 0.000 1.040 364 T CA 1.112 63.352 62.100 0.234 0.000 1.141 364 T CB -1.039 67.998 68.868 0.281 0.000 0.868 364 T HN -0.120 nan 8.240 nan 0.000 0.444 365 V N 1.659 121.587 119.914 0.024 0.000 2.282 365 V HA -0.238 3.881 4.120 -0.002 0.000 0.249 365 V C 2.473 178.539 176.094 -0.046 0.000 1.057 365 V CA 1.753 64.027 62.300 -0.043 0.000 1.032 365 V CB -0.674 31.115 31.823 -0.056 0.000 0.645 365 V HN 0.589 nan 8.190 nan 0.000 0.447 366 H N -0.089 119.078 119.070 0.161 0.000 2.428 366 H HA -0.032 4.522 4.556 -0.002 0.000 0.296 366 H C 2.325 177.733 175.328 0.132 0.000 1.062 366 H CA 1.329 57.459 56.048 0.136 0.000 1.350 366 H CB -0.342 29.480 29.762 0.101 0.000 1.403 366 H HN 0.432 nan 8.280 nan 0.000 0.533 367 N N 0.949 119.797 118.700 0.246 0.000 2.084 367 N HA -0.102 4.637 4.740 -0.002 0.000 0.190 367 N C 2.254 177.910 175.510 0.243 0.000 1.030 367 N CA 0.568 53.767 53.050 0.249 0.000 0.849 367 N CB -0.522 38.180 38.487 0.358 0.000 1.012 367 N HN 0.294 nan 8.380 nan 0.000 0.423 368 L N -0.158 121.182 121.223 0.195 0.000 2.046 368 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 368 L C 2.668 179.620 176.870 0.136 0.000 1.077 368 L CA 0.772 55.708 54.840 0.160 0.000 0.747 368 L CB -0.531 41.572 42.059 0.073 0.000 0.896 368 L HN 0.276 nan 8.230 nan 0.000 0.432 369 C N 0.511 119.892 119.300 0.135 0.000 2.413 369 C HA -0.172 4.287 4.460 -0.002 0.000 0.276 369 C C 3.068 178.140 174.990 0.137 0.000 1.248 369 C CA 1.012 60.110 59.018 0.134 0.000 1.742 369 C CB -0.761 27.087 27.740 0.180 0.000 2.017 369 C HN 0.417 nan 8.230 nan 0.000 0.481 370 R N 0.130 120.721 120.500 0.152 0.000 2.081 370 R HA -0.050 4.289 4.340 -0.002 0.000 0.235 370 R C 2.047 178.425 176.300 0.130 0.000 1.131 370 R CA 1.764 57.943 56.100 0.131 0.000 0.960 370 R CB -0.380 29.994 30.300 0.122 0.000 0.856 370 R HN 0.556 nan 8.270 nan 0.000 0.436 371 I N 0.924 121.586 120.570 0.153 0.000 2.163 371 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 371 I C 2.210 178.416 176.117 0.147 0.000 1.085 371 I CA 1.448 62.842 61.300 0.157 0.000 1.347 371 I CB -0.270 37.863 38.000 0.222 0.000 1.044 371 I HN 0.138 nan 8.210 nan 0.000 0.408 372 L N 0.279 121.574 121.223 0.120 0.000 2.093 372 L HA -0.169 4.170 4.340 -0.002 0.000 0.208 372 L C 2.812 179.771 176.870 0.149 0.000 1.085 372 L CA 1.162 56.061 54.840 0.099 0.000 0.755 372 L CB -0.689 41.386 42.059 0.028 0.000 0.904 372 L HN 0.239 nan 8.230 nan 0.000 0.435 373 A N -0.259 122.637 122.820 0.127 0.000 1.902 373 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 373 A C 2.337 179.996 177.584 0.125 0.000 1.181 373 A CA 1.784 53.892 52.037 0.118 0.000 0.623 373 A CB -0.813 18.248 19.000 0.102 0.000 0.818 373 A HN 0.177 nan 8.150 nan 0.000 0.443 374 V N -1.226 118.766 119.914 0.128 0.000 2.295 374 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 374 V C 2.276 178.450 176.094 0.132 0.000 1.049 374 V CA 2.124 64.491 62.300 0.111 0.000 1.024 374 V CB -0.991 30.891 31.823 0.099 0.000 0.648 374 V HN 0.630 nan 8.190 nan 0.000 0.447 375 F N 0.151 120.127 119.950 0.044 0.000 2.095 375 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 375 F C 2.137 177.981 175.800 0.074 0.000 1.104 375 F CA 1.779 59.814 58.000 0.059 0.000 1.232 375 F CB -0.149 38.861 39.000 0.017 0.000 0.987 375 F HN 0.010 nan 8.300 nan 0.000 0.475 376 L N -0.300 121.086 121.223 0.272 0.000 2.046 376 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 376 L C 2.792 179.707 176.870 0.075 0.000 1.077 376 L CA 1.207 56.146 54.840 0.164 0.000 0.747 376 L CB -1.105 41.039 42.059 0.142 0.000 0.896 376 L HN 0.278 nan 8.230 nan 0.000 0.432 377 A N -0.279 122.580 122.820 0.064 0.000 1.933 377 A HA -0.210 4.108 4.320 -0.002 0.000 0.218 377 A C 2.123 179.711 177.584 0.006 0.000 1.175 377 A CA 1.563 53.623 52.037 0.039 0.000 0.628 377 A CB -0.360 18.666 19.000 0.043 0.000 0.814 377 A HN 0.453 nan 8.150 nan 0.000 0.444 378 E N -1.860 118.323 120.200 -0.028 0.000 2.072 378 E HA -0.162 4.187 4.350 -0.002 0.000 0.190 378 E C 1.861 178.404 176.600 -0.095 0.000 0.982 378 E CA 1.207 57.568 56.400 -0.065 0.000 0.803 378 E CB -0.274 29.374 29.700 -0.087 0.000 0.755 378 E HN 0.799 nan 8.360 nan 0.000 0.453 379 Y N 0.969 121.087 120.300 -0.303 0.000 2.181 379 Y HA -0.145 4.405 4.550 -0.001 0.000 0.288 379 Y C 1.825 177.628 175.900 -0.162 0.000 1.146 379 Y CA 1.269 59.178 58.100 -0.318 0.000 1.164 379 Y CB 0.184 38.326 38.460 -0.529 0.000 0.982 379 Y HN -0.058 nan 8.280 nan 0.000 0.515 380 L N -0.595 120.701 121.223 0.121 0.000 2.592 380 L HA 0.239 4.578 4.340 -0.002 0.000 0.227 380 L C 1.222 178.100 176.870 0.013 0.000 1.127 380 L CA 0.451 55.343 54.840 0.086 0.000 0.884 380 L CB -0.330 41.785 42.059 0.093 0.000 1.065 380 L HN 0.407 nan 8.230 nan 0.000 0.457 381 G N 1.452 110.246 108.800 -0.010 0.000 2.333 381 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.296 381 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.296 381 G C 0.016 174.916 174.900 -0.001 0.000 1.059 381 G CA 0.054 45.146 45.100 -0.014 0.000 1.050 381 G HN 0.223 nan 8.290 nan 0.000 0.508 382 L N 0.000 121.229 121.223 0.009 0.000 2.949 382 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 382 L CA 0.000 54.849 54.840 0.015 0.000 0.813 382 L CB 0.000 42.076 42.059 0.028 0.000 0.961 382 L HN 0.000 nan 8.230 nan 0.000 0.502