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 3hoe_1_B DATA FIRST_RESID 44 DATA SEQUENCE EPALGYVVKV PVSSFENKKV DISDIEVITN GNLDDVPYKA NSSKYNYPDI DATA SEQUENCE KTKDSSLQYV RSGYVIDGEH SGSNEKGYVY YKGNSPAKEL PVNQLLTYTG DATA SEQUENCE SWDFTSNANL NNEEGRPNYL NDDYYTKFIG KRVGLVSGDA KPAKHKYTSQ DATA SEQUENCE FEVDFATKKM TGKLSDKEKT IYTVNADIRG NRFTGAATAS DKNKGKGESY DATA SEQUENCE NFFSADSQSL EGGFYGPKAE EMAGKFVAND KSLFAVFSAK HN 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 44 E HA 0.000 nan 4.350 nan 0.000 0.291 44 E C 0.000 176.616 176.600 0.027 0.000 1.382 44 E CA 0.000 56.412 56.400 0.020 0.000 0.976 44 E CB 0.000 29.711 29.700 0.018 0.000 0.812 45 P HA 0.582 nan 4.420 nan 0.000 0.287 45 P C -1.007 176.325 177.300 0.054 0.000 1.296 45 P CA -0.770 62.369 63.100 0.066 0.000 0.811 45 P CB 0.399 32.154 31.700 0.092 0.000 1.211 46 A N -0.462 122.378 122.820 0.034 0.000 2.511 46 A HA 0.391 4.713 4.320 0.004 0.000 0.242 46 A C 1.611 179.161 177.584 -0.056 0.000 1.069 46 A CA 0.161 52.121 52.037 -0.129 0.000 0.763 46 A CB -0.681 18.020 19.000 -0.499 0.000 1.001 46 A HN 0.741 nan 8.150 nan 0.000 0.498 47 L N 1.912 123.073 121.223 -0.103 0.000 2.261 47 L HA 0.372 4.714 4.340 0.004 0.000 0.216 47 L C 1.396 178.188 176.870 -0.131 0.000 1.114 47 L CA 2.571 57.374 54.840 -0.061 0.000 0.777 47 L CB -1.806 40.203 42.059 -0.083 0.000 0.910 47 L HN 1.933 nan 8.230 nan 0.000 0.440 48 G N -3.845 104.758 108.800 -0.329 0.000 2.317 48 G HA2 0.469 4.431 3.960 0.004 0.000 0.293 48 G HA3 0.469 4.431 3.960 0.004 0.000 0.293 48 G C -1.569 172.905 174.900 -0.711 0.000 1.287 48 G CA -0.076 44.690 45.100 -0.557 0.000 0.850 48 G HN 0.443 nan 8.290 nan 0.000 0.515 49 Y N -1.987 117.994 120.300 -0.532 0.000 2.571 49 Y HA 0.733 5.285 4.550 0.003 0.000 0.341 49 Y C -0.292 175.602 175.900 -0.010 0.000 1.076 49 Y CA -0.864 57.116 58.100 -0.199 0.000 1.029 49 Y CB 2.665 41.071 38.460 -0.089 0.000 1.308 49 Y HN 0.718 nan 8.280 nan 0.000 0.461 50 V N 2.524 122.551 119.914 0.188 0.000 3.012 50 V HA 0.836 4.958 4.120 0.004 0.000 0.307 50 V C -2.064 174.051 176.094 0.036 0.000 1.166 50 V CA -0.590 61.824 62.300 0.190 0.000 0.974 50 V CB 2.189 34.122 31.823 0.183 0.000 1.040 50 V HN 0.627 nan 8.190 nan 0.000 0.428 51 V N 5.689 125.564 119.914 -0.065 0.000 2.876 51 V HA 0.615 4.737 4.120 0.004 0.000 0.312 51 V C -0.409 175.692 176.094 0.012 0.000 1.085 51 V CA -0.803 61.378 62.300 -0.199 0.000 0.945 51 V CB 2.093 33.485 31.823 -0.719 0.000 1.017 51 V HN 1.066 nan 8.190 nan 0.000 0.428 52 K N 4.037 124.432 120.400 -0.007 0.000 2.218 52 K HA 0.533 4.855 4.320 0.004 0.000 0.276 52 K C -0.814 175.680 176.600 -0.177 0.000 1.022 52 K CA -0.502 55.719 56.287 -0.110 0.000 0.946 52 K CB 1.501 33.934 32.500 -0.112 0.000 1.000 52 K HN 0.581 nan 8.250 nan 0.000 0.468 53 V N 6.772 126.528 119.914 -0.263 0.000 2.485 53 V HA 0.068 4.190 4.120 0.004 0.000 0.287 53 V C -2.035 173.955 176.094 -0.173 0.000 1.022 53 V CA -1.286 60.897 62.300 -0.195 0.000 1.067 53 V CB 0.366 32.047 31.823 -0.236 0.000 0.967 53 V HN 0.827 nan 8.190 nan 0.000 0.479 54 P HA 0.196 nan 4.420 nan 0.000 0.269 54 P C -0.789 176.453 177.300 -0.096 0.000 1.209 54 P CA 0.011 63.061 63.100 -0.084 0.000 0.776 54 P CB 0.588 32.263 31.700 -0.042 0.000 0.876 55 V N 2.167 122.037 119.914 -0.073 0.000 2.531 55 V HA 0.322 4.444 4.120 0.004 0.000 0.301 55 V C 0.429 176.502 176.094 -0.036 0.000 1.034 55 V CA -0.503 61.760 62.300 -0.062 0.000 0.865 55 V CB 1.573 33.368 31.823 -0.047 0.000 0.995 55 V HN 0.670 nan 8.190 nan 0.000 0.424 56 S N 3.593 119.273 115.700 -0.033 0.000 2.661 56 S HA 0.864 5.336 4.470 0.004 0.000 0.265 56 S C 0.078 174.673 174.600 -0.009 0.000 1.225 56 S CA -0.122 58.064 58.200 -0.023 0.000 0.986 56 S CB 1.648 64.831 63.200 -0.029 0.000 1.008 56 S HN 1.356 nan 8.310 nan 0.000 0.565 57 S N -1.007 114.693 115.700 -0.001 0.000 2.565 57 S HA 0.449 4.921 4.470 0.004 0.000 0.269 57 S C 0.018 174.652 174.600 0.057 0.000 1.153 57 S CA -0.813 57.408 58.200 0.036 0.000 0.835 57 S CB 0.320 63.546 63.200 0.042 0.000 1.122 57 S HN 0.726 nan 8.310 nan 0.000 0.462 58 F N 2.190 122.117 119.950 -0.038 0.000 2.192 58 F HA -0.131 4.396 4.527 0.001 0.000 0.301 58 F C 2.299 178.086 175.800 -0.022 0.000 1.079 58 F CA 2.331 60.312 58.000 -0.033 0.000 1.303 58 F CB -0.045 38.934 39.000 -0.035 0.000 1.024 58 F HN 0.753 nan 8.300 nan 0.000 0.494 59 E N 0.216 120.507 120.200 0.152 0.000 2.015 59 E HA -0.171 4.181 4.350 0.004 0.000 0.191 59 E C 0.182 176.762 176.600 -0.033 0.000 0.991 59 E CA 1.093 57.531 56.400 0.064 0.000 0.802 59 E CB -0.911 28.837 29.700 0.081 0.000 0.759 59 E HN 0.453 nan 8.360 nan 0.000 0.447 60 N N 1.236 119.923 118.700 -0.022 0.000 2.699 60 N HA 0.116 4.858 4.740 0.004 0.000 0.232 60 N C 0.277 175.756 175.510 -0.051 0.000 1.027 60 N CA -0.142 52.886 53.050 -0.037 0.000 0.920 60 N CB 1.176 39.654 38.487 -0.015 0.000 1.148 60 N HN 0.034 nan 8.380 nan 0.000 0.509 61 K N 0.850 121.197 120.400 -0.087 0.000 2.228 61 K HA -0.039 4.283 4.320 0.004 0.000 0.202 61 K C 0.374 176.943 176.600 -0.051 0.000 1.051 61 K CA 0.802 57.036 56.287 -0.088 0.000 0.960 61 K CB 0.263 32.680 32.500 -0.139 0.000 0.743 61 K HN 0.211 nan 8.250 nan 0.000 0.458 62 K N 1.694 122.071 120.400 -0.039 0.000 2.449 62 K HA 0.223 4.545 4.320 0.004 0.000 0.257 62 K C -1.567 175.028 176.600 -0.008 0.000 0.989 62 K CA -0.355 55.922 56.287 -0.017 0.000 0.916 62 K CB 1.453 33.946 32.500 -0.011 0.000 1.136 62 K HN -0.246 nan 8.250 nan 0.000 0.439 63 V N 4.278 124.190 119.914 -0.003 0.000 2.376 63 V HA 0.264 4.386 4.120 0.004 0.000 0.287 63 V C -0.406 175.697 176.094 0.014 0.000 1.015 63 V CA -0.991 61.309 62.300 -0.000 0.000 0.834 63 V CB 1.353 33.169 31.823 -0.012 0.000 1.001 63 V HN 0.801 nan 8.190 nan 0.000 0.428 64 D N 3.002 123.415 120.400 0.023 0.000 2.387 64 D HA 0.385 5.027 4.640 0.004 0.000 0.251 64 D C 0.293 176.617 176.300 0.039 0.000 1.141 64 D CA -0.425 53.601 54.000 0.043 0.000 0.987 64 D CB 1.306 42.136 40.800 0.050 0.000 1.116 64 D HN 0.174 nan 8.370 nan 0.000 0.491 65 I N 0.947 121.556 120.570 0.065 0.000 2.775 65 I HA 0.002 4.174 4.170 0.004 0.000 0.290 65 I C 1.029 177.165 176.117 0.032 0.000 1.203 65 I CA 0.787 62.119 61.300 0.053 0.000 1.433 65 I CB -0.455 37.617 38.000 0.119 0.000 1.354 65 I HN 0.386 nan 8.210 nan 0.000 0.579 66 S N 3.829 119.525 115.700 -0.006 0.000 2.615 66 S HA 0.412 4.884 4.470 0.004 0.000 0.268 66 S C -0.833 173.755 174.600 -0.020 0.000 1.146 66 S CA -0.795 57.405 58.200 0.000 0.000 0.818 66 S CB 1.828 65.035 63.200 0.013 0.000 1.111 66 S HN 0.601 nan 8.310 nan 0.000 0.465 67 D N 0.110 120.511 120.400 0.001 0.000 2.746 67 D HA -0.116 4.526 4.640 0.004 0.000 0.236 67 D C -0.308 175.991 176.300 -0.003 0.000 1.129 67 D CA 1.095 55.100 54.000 0.007 0.000 0.691 67 D CB -1.815 38.990 40.800 0.008 0.000 1.077 67 D HN 0.720 nan 8.370 nan 0.000 0.432 68 I N 1.060 121.623 120.570 -0.012 0.000 2.752 68 I HA -0.124 4.048 4.170 0.004 0.000 0.286 68 I C 1.281 177.448 176.117 0.082 0.000 1.180 68 I CA 1.062 62.356 61.300 -0.009 0.000 1.404 68 I CB 0.240 38.255 38.000 0.024 0.000 1.389 68 I HN -0.051 nan 8.210 nan 0.000 0.549 69 E N 5.360 125.607 120.200 0.078 0.000 2.214 69 E HA 0.406 4.758 4.350 0.004 0.000 0.274 69 E C -0.707 175.902 176.600 0.014 0.000 0.977 69 E CA -0.893 55.541 56.400 0.058 0.000 0.827 69 E CB 2.586 32.316 29.700 0.049 0.000 1.130 69 E HN 0.425 nan 8.360 nan 0.000 0.394 70 V N 3.581 123.427 119.914 -0.113 0.000 2.465 70 V HA 0.320 4.442 4.120 0.004 0.000 0.279 70 V C -0.252 175.666 176.094 -0.294 0.000 1.045 70 V CA -0.400 61.669 62.300 -0.384 0.000 0.938 70 V CB 0.421 31.979 31.823 -0.442 0.000 0.986 70 V HN 0.559 nan 8.190 nan 0.000 0.467 71 I N 6.627 126.990 120.570 -0.344 0.000 2.529 71 I HA 0.218 4.390 4.170 0.004 0.000 0.284 71 I C 1.654 177.636 176.117 -0.225 0.000 1.082 71 I CA 0.485 61.633 61.300 -0.254 0.000 1.406 71 I CB 1.806 39.667 38.000 -0.232 0.000 1.405 71 I HN 0.975 nan 8.210 nan 0.000 0.548 72 T N 2.154 116.596 114.554 -0.188 0.000 2.914 72 T HA -0.025 4.327 4.350 0.004 0.000 0.240 72 T C 1.040 175.663 174.700 -0.127 0.000 1.025 72 T CA -0.105 61.907 62.100 -0.147 0.000 1.198 72 T CB -0.315 68.473 68.868 -0.133 0.000 0.892 72 T HN 0.513 nan 8.240 nan 0.000 0.417 73 N N 2.704 121.322 118.700 -0.136 0.000 2.315 73 N HA 0.066 4.809 4.740 0.004 0.000 0.270 73 N C 0.746 176.195 175.510 -0.102 0.000 1.329 73 N CA 0.558 53.537 53.050 -0.118 0.000 0.860 73 N CB 0.509 38.909 38.487 -0.145 0.000 1.095 73 N HN 0.649 nan 8.380 nan 0.000 0.487 74 G N 2.606 111.366 108.800 -0.067 0.000 3.434 74 G HA2 -0.075 3.887 3.960 0.004 0.000 0.258 74 G HA3 -0.075 3.887 3.960 0.004 0.000 0.258 74 G C 0.451 175.335 174.900 -0.027 0.000 1.128 74 G CA -0.395 44.679 45.100 -0.042 0.000 0.792 74 G HN 0.646 nan 8.290 nan 0.000 0.539 75 N N 0.905 119.579 118.700 -0.042 0.000 2.444 75 N HA 0.198 4.940 4.740 0.004 0.000 0.271 75 N C 1.341 176.833 175.510 -0.029 0.000 1.069 75 N CA -0.453 52.577 53.050 -0.033 0.000 0.965 75 N CB 1.083 39.544 38.487 -0.044 0.000 1.092 75 N HN -0.003 nan 8.380 nan 0.000 0.476 76 L N 1.494 122.710 121.223 -0.011 0.000 2.465 76 L HA 0.042 4.384 4.340 0.004 0.000 0.224 76 L C 0.508 177.380 176.870 0.004 0.000 1.145 76 L CA 0.581 55.426 54.840 0.008 0.000 0.834 76 L CB -0.055 42.009 42.059 0.009 0.000 0.944 76 L HN 0.501 nan 8.230 nan 0.000 0.451 77 D N -0.776 119.613 120.400 -0.017 0.000 2.349 77 D HA 0.037 4.680 4.640 0.004 0.000 0.214 77 D C -0.045 176.229 176.300 -0.043 0.000 1.063 77 D CA 0.464 54.450 54.000 -0.022 0.000 0.847 77 D CB 0.384 41.169 40.800 -0.025 0.000 0.933 77 D HN 0.185 nan 8.370 nan 0.000 0.513 78 D N 0.648 121.010 120.400 -0.063 0.000 2.392 78 D HA 0.195 4.838 4.640 0.004 0.000 0.228 78 D C -0.253 175.950 176.300 -0.161 0.000 1.074 78 D CA -0.315 53.621 54.000 -0.106 0.000 0.838 78 D CB 2.311 43.042 40.800 -0.114 0.000 1.067 78 D HN -0.239 nan 8.370 nan 0.000 0.511 79 V N 4.551 124.354 119.914 -0.185 0.000 2.439 79 V HA 0.284 4.406 4.120 0.004 0.000 0.282 79 V C -1.993 173.886 176.094 -0.359 0.000 1.039 79 V CA -1.812 60.303 62.300 -0.310 0.000 0.913 79 V CB 1.673 33.394 31.823 -0.170 0.000 0.983 79 V HN 0.393 nan 8.190 nan 0.000 0.460 80 P HA 0.076 nan 4.420 nan 0.000 0.262 80 P C -0.568 176.535 177.300 -0.329 0.000 1.182 80 P CA 0.424 63.238 63.100 -0.475 0.000 0.761 80 P CB -0.089 31.343 31.700 -0.447 0.000 0.795 81 Y N -0.128 119.941 120.300 -0.387 0.000 4.177 81 Y HA -0.298 4.254 4.550 0.004 0.000 0.227 81 Y C 1.820 177.587 175.900 -0.221 0.000 1.154 81 Y CA 1.167 59.038 58.100 -0.383 0.000 1.887 81 Y CB -2.314 35.655 38.460 -0.817 0.000 1.594 81 Y HN 0.338 nan 8.280 nan 0.000 0.668 82 K N 1.007 121.343 120.400 -0.106 0.000 2.044 82 K HA -0.191 4.131 4.320 0.004 0.000 0.210 82 K C 2.094 178.642 176.600 -0.086 0.000 1.049 82 K CA 1.883 58.121 56.287 -0.081 0.000 0.927 82 K CB -0.463 31.975 32.500 -0.103 0.000 0.713 82 K HN 0.446 nan 8.250 nan 0.000 0.443 83 A N 0.722 123.490 122.820 -0.087 0.000 1.972 83 A HA -0.168 4.154 4.320 0.004 0.000 0.219 83 A C 1.639 179.173 177.584 -0.084 0.000 1.169 83 A CA 1.917 53.905 52.037 -0.081 0.000 0.635 83 A CB -0.760 18.197 19.000 -0.072 0.000 0.810 83 A HN 0.536 nan 8.150 nan 0.000 0.446 84 N N 0.421 119.095 118.700 -0.042 0.000 2.520 84 N HA -0.092 4.651 4.740 0.004 0.000 0.185 84 N C 1.625 176.899 175.510 -0.393 0.000 1.068 84 N CA 1.350 54.361 53.050 -0.066 0.000 0.911 84 N CB -0.290 38.278 38.487 0.135 0.000 0.961 84 N HN 0.642 nan 8.380 nan 0.000 0.446 85 S N -1.019 114.391 115.700 -0.485 0.000 2.524 85 S HA 0.028 4.500 4.470 0.004 0.000 0.216 85 S C 1.774 176.033 174.600 -0.569 0.000 0.987 85 S CA 0.382 57.984 58.200 -0.998 0.000 0.909 85 S CB -0.291 62.664 63.200 -0.409 0.000 0.781 85 S HN 0.284 nan 8.310 nan 0.000 0.521 86 S N 2.603 118.124 115.700 -0.298 0.000 2.481 86 S HA -0.074 4.398 4.470 0.004 0.000 0.231 86 S C 1.745 176.282 174.600 -0.104 0.000 0.996 86 S CA 0.767 58.876 58.200 -0.152 0.000 0.942 86 S CB -0.608 62.533 63.200 -0.099 0.000 0.768 86 S HN 0.843 nan 8.310 nan 0.000 0.520 87 K N -0.805 119.514 120.400 -0.134 0.000 2.426 87 K HA 0.083 4.405 4.320 0.004 0.000 0.193 87 K C -0.356 176.320 176.600 0.127 0.000 1.028 87 K CA -0.342 55.941 56.287 -0.008 0.000 1.047 87 K CB -0.232 32.274 32.500 0.009 0.000 0.821 87 K HN 0.270 nan 8.250 nan 0.000 0.513 88 Y N 2.800 123.114 120.300 0.023 0.000 2.480 88 Y HA 0.038 4.590 4.550 0.003 0.000 0.338 88 Y C 1.120 177.039 175.900 0.031 0.000 1.220 88 Y CA -1.064 57.054 58.100 0.030 0.000 1.430 88 Y CB 0.308 38.791 38.460 0.038 0.000 1.311 88 Y HN 0.085 nan 8.280 nan 0.000 0.575 89 N N 0.865 119.688 118.700 0.205 0.000 2.084 89 N HA -0.208 4.534 4.740 0.004 0.000 0.190 89 N C -0.502 175.130 175.510 0.203 0.000 1.030 89 N CA 1.323 54.460 53.050 0.146 0.000 0.849 89 N CB -0.087 38.454 38.487 0.090 0.000 1.012 89 N HN 0.559 nan 8.380 nan 0.000 0.423 90 Y N 0.660 121.005 120.300 0.075 0.000 2.535 90 Y HA 0.363 4.915 4.550 0.003 0.000 0.341 90 Y C -2.886 173.083 175.900 0.115 0.000 1.041 90 Y CA -2.775 55.363 58.100 0.063 0.000 1.307 90 Y CB 1.303 39.765 38.460 0.003 0.000 1.095 90 Y HN -0.096 nan 8.280 nan 0.000 0.534 91 P HA 0.030 nan 4.420 nan 0.000 0.260 91 P C -0.861 176.356 177.300 -0.140 0.000 1.207 91 P CA 0.604 63.727 63.100 0.038 0.000 0.780 91 P CB 0.475 32.163 31.700 -0.020 0.000 0.789 92 D N 4.139 124.602 120.400 0.105 0.000 2.441 92 D HA 0.346 4.988 4.640 0.004 0.000 0.231 92 D C -0.748 175.735 176.300 0.304 0.000 1.073 92 D CA -0.304 53.807 54.000 0.185 0.000 0.850 92 D CB 0.301 41.281 40.800 0.300 0.000 1.062 92 D HN 0.176 nan 8.370 nan 0.000 0.524 93 I N 3.431 124.117 120.570 0.194 0.000 2.382 93 I HA 0.196 4.368 4.170 0.004 0.000 0.286 93 I C 0.591 176.709 176.117 0.002 0.000 1.002 93 I CA -0.955 60.427 61.300 0.137 0.000 1.135 93 I CB 1.536 39.586 38.000 0.083 0.000 1.288 93 I HN 0.107 nan 8.210 nan 0.000 0.448 94 K N 4.148 124.357 120.400 -0.318 0.000 2.489 94 K HA 0.008 4.330 4.320 0.004 0.000 0.278 94 K C 0.317 176.825 176.600 -0.155 0.000 1.000 94 K CA 0.223 56.243 56.287 -0.445 0.000 1.012 94 K CB 0.666 32.572 32.500 -0.990 0.000 0.903 94 K HN 0.601 nan 8.250 nan 0.000 0.485 95 T N 3.072 117.588 114.554 -0.063 0.000 2.926 95 T HA 0.014 4.367 4.350 0.004 0.000 0.307 95 T C -0.158 174.534 174.700 -0.013 0.000 1.059 95 T CA -0.319 61.773 62.100 -0.013 0.000 1.122 95 T CB 0.483 69.362 68.868 0.018 0.000 0.972 95 T HN 0.594 nan 8.240 nan 0.000 0.545 96 K N 3.338 123.740 120.400 0.005 0.000 2.416 96 K HA 0.037 4.359 4.320 0.004 0.000 0.283 96 K C -0.203 176.406 176.600 0.016 0.000 1.037 96 K CA -0.449 55.846 56.287 0.013 0.000 0.995 96 K CB 0.345 32.854 32.500 0.015 0.000 0.938 96 K HN 0.582 nan 8.250 nan 0.000 0.475 97 D N 3.218 123.631 120.400 0.021 0.000 2.352 97 D HA 0.034 4.676 4.640 0.004 0.000 0.245 97 D C 0.129 176.442 176.300 0.020 0.000 1.224 97 D CA 0.234 54.251 54.000 0.029 0.000 0.879 97 D CB 1.054 41.881 40.800 0.045 0.000 1.057 97 D HN 0.500 nan 8.370 nan 0.000 0.491 98 S N 1.627 117.335 115.700 0.013 0.000 2.515 98 S HA -0.121 4.351 4.470 0.004 0.000 0.231 98 S C 1.787 176.384 174.600 -0.005 0.000 0.987 98 S CA 0.866 59.066 58.200 0.000 0.000 0.936 98 S CB 0.032 63.231 63.200 -0.001 0.000 0.766 98 S HN 0.632 nan 8.310 nan 0.000 0.528 99 S N 0.530 116.235 115.700 0.009 0.000 2.607 99 S HA 0.201 4.673 4.470 0.004 0.000 0.224 99 S C 0.376 174.982 174.600 0.009 0.000 0.969 99 S CA -0.040 58.165 58.200 0.009 0.000 0.927 99 S CB -0.349 62.864 63.200 0.023 0.000 0.772 99 S HN 0.341 nan 8.310 nan 0.000 0.533 100 L N 1.597 122.826 121.223 0.009 0.000 2.282 100 L HA 0.391 4.733 4.340 0.004 0.000 0.288 100 L C 1.032 177.864 176.870 -0.062 0.000 1.033 100 L CA -0.395 54.455 54.840 0.017 0.000 0.807 100 L CB 1.513 43.603 42.059 0.051 0.000 1.209 100 L HN 0.183 nan 8.230 nan 0.000 0.423 101 Q N 1.972 121.675 119.800 -0.163 0.000 2.392 101 Q HA 0.041 4.383 4.340 0.004 0.000 0.219 101 Q C 0.339 176.030 176.000 -0.516 0.000 0.895 101 Q CA 0.876 56.408 55.803 -0.452 0.000 0.929 101 Q CB 0.618 28.858 28.738 -0.829 0.000 1.077 101 Q HN 0.672 nan 8.270 nan 0.000 0.532 102 Y N -0.990 119.350 120.300 0.067 0.000 2.423 102 Y HA 0.203 4.755 4.550 0.003 0.000 0.257 102 Y C 0.539 176.422 175.900 -0.028 0.000 1.087 102 Y CA -0.654 57.482 58.100 0.060 0.000 1.258 102 Y CB 1.021 39.571 38.460 0.150 0.000 1.237 102 Y HN -0.121 nan 8.280 nan 0.000 0.517 103 V N -0.897 119.080 119.914 0.105 0.000 2.914 103 V HA 0.760 4.882 4.120 0.004 0.000 0.314 103 V C -0.773 175.343 176.094 0.037 0.000 1.084 103 V CA -1.180 61.120 62.300 0.001 0.000 0.963 103 V CB 2.607 34.428 31.823 -0.003 0.000 1.025 103 V HN 0.130 nan 8.190 nan 0.000 0.432 104 R N 2.000 122.529 120.500 0.049 0.000 2.535 104 R HA 0.701 5.043 4.340 0.004 0.000 0.274 104 R C -1.020 175.293 176.300 0.022 0.000 1.090 104 R CA 0.253 56.391 56.100 0.063 0.000 0.930 104 R CB 2.228 32.596 30.300 0.112 0.000 1.223 104 R HN 1.270 nan 8.270 nan 0.000 0.441 105 S N 1.647 117.287 115.700 -0.100 0.000 2.599 105 S HA 0.992 5.465 4.470 0.004 0.000 0.287 105 S C -0.067 174.265 174.600 -0.446 0.000 1.105 105 S CA -0.078 57.943 58.200 -0.298 0.000 0.899 105 S CB 2.568 65.715 63.200 -0.087 0.000 1.100 105 S HN 0.998 nan 8.310 nan 0.000 0.482 106 G N 0.240 108.646 108.800 -0.657 0.000 2.441 106 G HA2 0.436 4.398 3.960 0.004 0.000 0.222 106 G HA3 0.436 4.398 3.960 0.004 0.000 0.222 106 G C -1.977 172.762 174.900 -0.269 0.000 1.254 106 G CA -0.029 44.784 45.100 -0.478 0.000 0.959 106 G HN 1.778 nan 8.290 nan 0.000 0.474 107 Y N -2.139 118.222 120.300 0.103 0.000 2.638 107 Y HA 0.795 5.347 4.550 0.004 0.000 0.335 107 Y C -0.900 175.191 175.900 0.317 0.000 1.155 107 Y CA -1.755 56.491 58.100 0.243 0.000 1.046 107 Y CB 1.533 40.043 38.460 0.083 0.000 1.303 107 Y HN 0.704 nan 8.280 nan 0.000 0.460 108 V N 4.082 124.346 119.914 0.584 0.000 2.419 108 V HA 0.628 4.750 4.120 0.004 0.000 0.287 108 V C -0.285 176.090 176.094 0.469 0.000 1.017 108 V CA -0.518 62.076 62.300 0.490 0.000 0.844 108 V CB 0.802 32.891 31.823 0.444 0.000 1.011 108 V HN 0.871 nan 8.190 nan 0.000 0.429 109 I N -0.308 120.492 120.570 0.383 0.000 3.191 109 I HA 0.729 4.901 4.170 0.004 0.000 0.313 109 I C -1.281 174.804 176.117 -0.053 0.000 1.193 109 I CA -0.828 60.527 61.300 0.091 0.000 0.968 109 I CB 2.597 40.558 38.000 -0.065 0.000 1.262 109 I HN 0.366 nan 8.210 nan 0.000 0.456 110 D N 2.147 122.248 120.400 -0.497 0.000 2.313 110 D HA 0.331 4.973 4.640 0.004 0.000 0.239 110 D C 0.931 177.197 176.300 -0.057 0.000 1.142 110 D CA -0.061 53.731 54.000 -0.346 0.000 0.847 110 D CB 1.892 42.334 40.800 -0.598 0.000 1.082 110 D HN 0.812 nan 8.370 nan 0.000 0.480 111 G N 3.106 111.989 108.800 0.137 0.000 2.744 111 G HA2 -0.096 3.866 3.960 0.004 0.000 0.211 111 G HA3 -0.096 3.866 3.960 0.004 0.000 0.211 111 G C 0.569 175.483 174.900 0.024 0.000 1.143 111 G CA 0.082 45.252 45.100 0.117 0.000 0.788 111 G HN 0.543 nan 8.290 nan 0.000 0.534 112 E N -0.090 120.152 120.200 0.070 0.000 4.052 112 E HA 0.152 4.504 4.350 0.004 0.000 0.219 112 E C -0.599 176.017 176.600 0.026 0.000 1.166 112 E CA -0.561 55.859 56.400 0.034 0.000 1.338 112 E CB 0.371 30.089 29.700 0.031 0.000 1.212 112 E HN 0.532 nan 8.360 nan 0.000 0.432 113 H N 0.473 119.503 119.070 -0.066 0.000 2.929 113 H HA 0.218 4.776 4.556 0.003 0.000 0.358 113 H C -0.602 174.703 175.328 -0.037 0.000 1.111 113 H CA 0.746 56.739 56.048 -0.091 0.000 1.409 113 H CB 0.941 30.632 29.762 -0.118 0.000 1.373 113 H HN 0.114 nan 8.280 nan 0.000 0.610 114 S N 2.467 117.569 115.700 -0.996 0.000 2.572 114 S HA 0.507 4.979 4.470 0.004 0.000 0.274 114 S C 0.359 174.583 174.600 -0.627 0.000 1.150 114 S CA 0.113 57.962 58.200 -0.585 0.000 0.944 114 S CB 0.721 63.776 63.200 -0.242 0.000 1.071 114 S HN 1.418 nan 8.310 nan 0.000 0.479 115 G N 3.679 112.334 108.800 -0.241 0.000 2.646 115 G HA2 -0.333 3.629 3.960 0.004 0.000 0.324 115 G HA3 -0.333 3.629 3.960 0.004 0.000 0.324 115 G C 0.916 175.800 174.900 -0.027 0.000 1.195 115 G CA 1.237 46.269 45.100 -0.115 0.000 0.976 115 G HN 1.906 nan 8.290 nan 0.000 0.546 116 S N 1.079 116.744 115.700 -0.058 0.000 2.568 116 S HA 0.327 4.800 4.470 0.004 0.000 0.232 116 S C 0.594 175.206 174.600 0.021 0.000 0.975 116 S CA 0.551 58.756 58.200 0.007 0.000 0.949 116 S CB 0.074 63.267 63.200 -0.012 0.000 0.829 116 S HN 0.676 nan 8.310 nan 0.000 0.479 117 N N 3.251 121.926 118.700 -0.042 0.000 2.344 117 N HA 0.103 4.845 4.740 0.004 0.000 0.236 117 N C 0.052 175.631 175.510 0.115 0.000 1.279 117 N CA 0.283 53.328 53.050 -0.009 0.000 0.882 117 N CB 0.085 38.485 38.487 -0.146 0.000 1.110 117 N HN 0.506 nan 8.380 nan 0.000 0.436 118 E N 0.343 120.582 120.200 0.066 0.000 2.418 118 E HA -0.088 4.264 4.350 0.004 0.000 0.261 118 E C 0.584 177.162 176.600 -0.038 0.000 1.070 118 E CA 0.066 56.472 56.400 0.011 0.000 0.931 118 E CB 0.684 30.414 29.700 0.050 0.000 0.954 118 E HN 0.391 nan 8.360 nan 0.000 0.439 119 K N 0.936 121.222 120.400 -0.191 0.000 2.240 119 K HA 0.168 4.490 4.320 0.004 0.000 0.202 119 K C 0.431 176.787 176.600 -0.406 0.000 1.053 119 K CA 1.256 57.355 56.287 -0.315 0.000 0.973 119 K CB 0.650 32.915 32.500 -0.392 0.000 0.924 119 K HN 0.636 nan 8.250 nan 0.000 0.477 120 G N -1.957 106.598 108.800 -0.409 0.000 2.347 120 G HA2 0.128 4.090 3.960 0.004 0.000 0.224 120 G HA3 0.128 4.090 3.960 0.004 0.000 0.224 120 G C -1.656 172.795 174.900 -0.749 0.000 1.318 120 G CA -0.606 44.266 45.100 -0.381 0.000 1.016 120 G HN 0.009 nan 8.290 nan 0.000 0.469 121 Y N -1.558 118.810 120.300 0.114 0.000 2.562 121 Y HA 0.686 5.238 4.550 0.003 0.000 0.345 121 Y C -0.155 175.895 175.900 0.250 0.000 1.045 121 Y CA -0.956 57.219 58.100 0.125 0.000 1.028 121 Y CB 2.581 41.122 38.460 0.136 0.000 1.297 121 Y HN 0.458 nan 8.280 nan 0.000 0.463 122 V N 2.898 123.067 119.914 0.425 0.000 2.638 122 V HA 0.590 4.712 4.120 0.004 0.000 0.306 122 V C -1.311 175.115 176.094 0.552 0.000 1.052 122 V CA -0.986 61.584 62.300 0.450 0.000 0.885 122 V CB 1.474 33.533 31.823 0.393 0.000 0.999 122 V HN 0.747 nan 8.190 nan 0.000 0.424 123 Y N 4.264 124.765 120.300 0.335 0.000 2.670 123 Y HA 0.882 5.434 4.550 0.003 0.000 0.334 123 Y C -1.431 174.633 175.900 0.273 0.000 1.185 123 Y CA -1.606 56.662 58.100 0.280 0.000 1.053 123 Y CB 1.683 40.237 38.460 0.157 0.000 1.298 123 Y HN 0.703 nan 8.280 nan 0.000 0.459 124 Y N 0.305 120.726 120.300 0.201 0.000 2.615 124 Y HA 0.858 5.410 4.550 0.004 0.000 0.341 124 Y C -1.833 174.198 175.900 0.219 0.000 1.089 124 Y CA -1.696 56.431 58.100 0.046 0.000 1.049 124 Y CB 2.061 40.476 38.460 -0.074 0.000 1.296 124 Y HN 0.844 nan 8.280 nan 0.000 0.470 125 K N 1.190 121.787 120.400 0.328 0.000 2.532 125 K HA 0.891 5.213 4.320 0.004 0.000 0.265 125 K C -1.346 175.291 176.600 0.062 0.000 0.948 125 K CA -1.063 55.299 56.287 0.125 0.000 0.842 125 K CB 2.385 34.923 32.500 0.063 0.000 1.392 125 K HN 1.272 nan 8.250 nan 0.000 0.436 126 G N 1.105 109.808 108.800 -0.162 0.000 2.746 126 G HA2 0.486 4.448 3.960 0.004 0.000 0.297 126 G HA3 0.486 4.448 3.960 0.004 0.000 0.297 126 G C -1.832 172.857 174.900 -0.352 0.000 1.426 126 G CA -0.796 43.903 45.100 -0.668 0.000 0.989 126 G HN 0.835 nan 8.290 nan 0.000 0.520 127 N N -0.970 117.678 118.700 -0.086 0.000 2.469 127 N HA 0.699 5.441 4.740 0.004 0.000 0.286 127 N C 0.114 175.830 175.510 0.344 0.000 1.275 127 N CA -0.253 52.903 53.050 0.176 0.000 0.790 127 N CB 1.886 40.444 38.487 0.118 0.000 1.446 127 N HN 1.130 nan 8.380 nan 0.000 0.501 128 S N -1.377 114.476 115.700 0.256 0.000 3.766 128 S HA -0.092 4.380 4.470 0.004 0.000 0.416 128 S C -2.560 172.127 174.600 0.146 0.000 0.902 128 S CA -0.409 57.889 58.200 0.163 0.000 1.283 128 S CB -1.612 61.658 63.200 0.116 0.000 0.891 128 S HN 0.693 nan 8.310 nan 0.000 0.556 129 P HA 0.302 nan 4.420 nan 0.000 0.264 129 P C 0.185 177.435 177.300 -0.082 0.000 1.183 129 P CA 0.761 63.814 63.100 -0.079 0.000 0.763 129 P CB 0.338 31.999 31.700 -0.064 0.000 0.807 130 A N 3.948 126.701 122.820 -0.111 0.000 2.546 130 A HA -0.040 4.283 4.320 0.004 0.000 0.243 130 A C 1.209 178.756 177.584 -0.063 0.000 1.063 130 A CA 0.489 52.484 52.037 -0.071 0.000 0.757 130 A CB -0.205 18.776 19.000 -0.031 0.000 0.991 130 A HN 0.536 nan 8.150 nan 0.000 0.503 131 K N 0.608 120.970 120.400 -0.064 0.000 2.284 131 K HA 0.041 4.363 4.320 0.004 0.000 0.198 131 K C 0.171 176.733 176.600 -0.062 0.000 1.048 131 K CA 1.252 57.508 56.287 -0.051 0.000 0.987 131 K CB 0.228 32.705 32.500 -0.038 0.000 0.800 131 K HN 0.951 nan 8.250 nan 0.000 0.486 132 E N 0.723 120.870 120.200 -0.089 0.000 2.366 132 E HA 0.390 4.742 4.350 0.004 0.000 0.278 132 E C -1.147 175.334 176.600 -0.199 0.000 0.923 132 E CA -0.868 55.462 56.400 -0.117 0.000 0.761 132 E CB 1.499 31.142 29.700 -0.096 0.000 1.231 132 E HN -0.104 nan 8.360 nan 0.000 0.443 133 L N 0.347 121.401 121.223 -0.282 0.000 2.330 133 L HA 0.598 4.940 4.340 0.004 0.000 0.271 133 L C -2.338 174.209 176.870 -0.539 0.000 1.013 133 L CA -2.703 51.801 54.840 -0.560 0.000 0.816 133 L CB 0.764 42.350 42.059 -0.788 0.000 1.287 133 L HN 0.396 nan 8.230 nan 0.000 0.435 134 P HA 0.051 nan 4.420 nan 0.000 0.260 134 P C -0.465 176.666 177.300 -0.281 0.000 1.207 134 P CA -0.132 62.717 63.100 -0.418 0.000 0.780 134 P CB 0.294 31.759 31.700 -0.392 0.000 0.789 135 V N 4.009 123.834 119.914 -0.147 0.000 2.740 135 V HA -0.038 4.084 4.120 0.004 0.000 0.303 135 V C 1.063 177.154 176.094 -0.006 0.000 1.054 135 V CA -0.053 62.213 62.300 -0.057 0.000 1.106 135 V CB -0.535 31.261 31.823 -0.046 0.000 0.957 135 V HN 0.626 nan 8.190 nan 0.000 0.486 136 N N 2.111 120.834 118.700 0.039 0.000 2.702 136 N HA -0.214 4.529 4.740 0.004 0.000 0.255 136 N C -0.205 175.332 175.510 0.046 0.000 0.983 136 N CA 1.146 54.222 53.050 0.044 0.000 0.768 136 N CB -0.644 37.855 38.487 0.020 0.000 0.918 136 N HN 0.862 nan 8.380 nan 0.000 0.540 137 Q N -0.219 119.635 119.800 0.090 0.000 2.394 137 Q HA 0.608 4.950 4.340 0.004 0.000 0.273 137 Q C -1.422 174.659 176.000 0.134 0.000 1.089 137 Q CA -1.026 54.825 55.803 0.080 0.000 0.812 137 Q CB 1.535 30.291 28.738 0.030 0.000 1.353 137 Q HN 0.256 nan 8.270 nan 0.000 0.438 138 L N 4.498 125.759 121.223 0.063 0.000 2.294 138 L HA 0.524 4.866 4.340 0.004 0.000 0.283 138 L C -1.897 174.989 176.870 0.026 0.000 1.015 138 L CA -0.047 54.816 54.840 0.038 0.000 0.831 138 L CB 0.849 42.917 42.059 0.015 0.000 1.217 138 L HN 0.566 nan 8.230 nan 0.000 0.420 139 L N 3.957 125.206 121.223 0.043 0.000 2.354 139 L HA 0.627 4.969 4.340 0.004 0.000 0.269 139 L C -0.095 176.819 176.870 0.073 0.000 1.005 139 L CA -0.603 54.236 54.840 -0.002 0.000 0.819 139 L CB 2.302 44.316 42.059 -0.075 0.000 1.311 139 L HN 0.452 nan 8.230 nan 0.000 0.423 140 T N 0.911 115.483 114.554 0.030 0.000 2.779 140 T HA 0.495 4.847 4.350 0.004 0.000 0.280 140 T C -1.083 173.689 174.700 0.120 0.000 0.987 140 T CA -0.256 61.915 62.100 0.119 0.000 0.966 140 T CB 0.426 69.340 68.868 0.077 0.000 0.933 140 T HN 0.163 nan 8.240 nan 0.000 0.442 141 Y N 1.564 122.015 120.300 0.252 0.000 2.335 141 Y HA 0.503 5.055 4.550 0.004 0.000 0.338 141 Y C 0.863 176.941 175.900 0.297 0.000 0.977 141 Y CA -0.584 57.713 58.100 0.328 0.000 1.114 141 Y CB 1.933 40.629 38.460 0.394 0.000 1.182 141 Y HN 0.465 nan 8.280 nan 0.000 0.463 142 T N 2.388 117.157 114.554 0.358 0.000 2.848 142 T HA 0.754 5.106 4.350 0.004 0.000 0.285 142 T C -0.079 174.781 174.700 0.266 0.000 0.995 142 T CA -0.365 61.886 62.100 0.251 0.000 0.970 142 T CB 1.415 70.373 68.868 0.151 0.000 0.976 142 T HN 0.966 nan 8.240 nan 0.000 0.441 143 G N 1.775 110.731 108.800 0.260 0.000 2.562 143 G HA2 0.629 4.591 3.960 0.004 0.000 0.190 143 G HA3 0.629 4.591 3.960 0.004 0.000 0.190 143 G C -0.882 174.185 174.900 0.279 0.000 1.196 143 G CA 0.036 45.297 45.100 0.268 0.000 0.986 143 G HN 0.981 nan 8.290 nan 0.000 0.512 144 S N -0.804 115.091 115.700 0.326 0.000 2.745 144 S HA 0.896 5.369 4.470 0.004 0.000 0.306 144 S C -1.099 173.829 174.600 0.547 0.000 1.137 144 S CA -0.291 58.136 58.200 0.378 0.000 0.900 144 S CB 2.257 65.607 63.200 0.251 0.000 1.176 144 S HN 1.754 nan 8.310 nan 0.000 0.520 145 W N 0.046 121.512 121.300 0.277 0.000 3.075 145 W HA 0.782 5.443 4.660 0.003 0.000 0.334 145 W C -1.951 174.725 176.519 0.262 0.000 1.243 145 W CA -0.673 56.845 57.345 0.289 0.000 1.170 145 W CB 0.342 29.983 29.460 0.302 0.000 1.452 145 W HN 0.655 nan 8.180 nan 0.000 0.572 146 D N 0.660 121.186 120.400 0.210 0.000 2.583 146 D HA 0.681 5.323 4.640 0.004 0.000 0.248 146 D C -1.340 175.049 176.300 0.149 0.000 1.209 146 D CA -0.063 53.919 54.000 -0.030 0.000 0.848 146 D CB 3.080 43.915 40.800 0.058 0.000 1.431 146 D HN 0.347 nan 8.370 nan 0.000 0.436 147 F N -1.837 118.048 119.950 -0.110 0.000 2.741 147 F HA 0.581 5.110 4.527 0.003 0.000 0.311 147 F C -1.191 174.618 175.800 0.015 0.000 1.149 147 F CA -0.825 57.181 58.000 0.011 0.000 0.930 147 F CB 1.831 40.886 39.000 0.090 0.000 1.312 147 F HN 0.109 nan 8.300 nan 0.000 0.450 148 T N 1.144 115.851 114.554 0.255 0.000 2.881 148 T HA 0.616 4.968 4.350 0.004 0.000 0.290 148 T C -0.479 174.390 174.700 0.281 0.000 1.000 148 T CA 0.021 62.199 62.100 0.130 0.000 0.978 148 T CB 1.081 69.973 68.868 0.041 0.000 0.997 148 T HN 1.227 nan 8.240 nan 0.000 0.443 149 S N 4.255 120.072 115.700 0.196 0.000 2.652 149 S HA 0.493 4.965 4.470 0.004 0.000 0.267 149 S C 0.567 175.234 174.600 0.112 0.000 1.201 149 S CA -0.750 57.556 58.200 0.177 0.000 0.996 149 S CB 0.265 63.533 63.200 0.114 0.000 1.054 149 S HN 0.925 nan 8.310 nan 0.000 0.561 150 N N 0.387 119.164 118.700 0.129 0.000 2.364 150 N HA 0.441 5.183 4.740 0.004 0.000 0.264 150 N C -0.780 174.758 175.510 0.048 0.000 1.263 150 N CA -0.543 52.554 53.050 0.079 0.000 0.959 150 N CB -0.007 38.533 38.487 0.090 0.000 1.204 150 N HN 0.927 nan 8.380 nan 0.000 0.550 151 A N -0.091 122.739 122.820 0.016 0.000 2.271 151 A HA 0.383 4.706 4.320 0.004 0.000 0.317 151 A C -0.598 176.988 177.584 0.004 0.000 1.245 151 A CA -0.655 51.379 52.037 -0.005 0.000 0.857 151 A CB -0.359 18.619 19.000 -0.036 0.000 1.175 151 A HN 0.719 nan 8.150 nan 0.000 0.512 152 N N 3.015 121.718 118.700 0.005 0.000 2.576 152 N HA 0.244 4.986 4.740 0.004 0.000 0.269 152 N C 0.190 175.685 175.510 -0.024 0.000 1.058 152 N CA -0.450 52.595 53.050 -0.008 0.000 0.860 152 N CB 1.032 39.521 38.487 0.004 0.000 1.249 152 N HN 0.574 nan 8.380 nan 0.000 0.525 153 L N 1.137 122.341 121.223 -0.032 0.000 2.376 153 L HA 0.095 4.438 4.340 0.004 0.000 0.219 153 L C 0.169 177.018 176.870 -0.035 0.000 1.133 153 L CA 0.491 55.311 54.840 -0.034 0.000 0.816 153 L CB -0.057 41.972 42.059 -0.050 0.000 0.933 153 L HN 0.417 nan 8.230 nan 0.000 0.449 154 N N 1.555 120.229 118.700 -0.042 0.000 2.434 154 N HA -0.068 4.675 4.740 0.004 0.000 0.268 154 N C 0.608 176.105 175.510 -0.021 0.000 1.256 154 N CA 0.149 53.175 53.050 -0.040 0.000 0.914 154 N CB 0.596 39.060 38.487 -0.038 0.000 1.088 154 N HN 0.254 nan 8.380 nan 0.000 0.478 155 N N 2.026 120.721 118.700 -0.009 0.000 2.272 155 N HA -0.169 4.573 4.740 0.004 0.000 0.185 155 N C 1.090 176.604 175.510 0.006 0.000 1.014 155 N CA 0.901 53.955 53.050 0.007 0.000 0.870 155 N CB 0.174 38.674 38.487 0.021 0.000 0.975 155 N HN 0.663 nan 8.380 nan 0.000 0.433 156 E N 1.197 121.398 120.200 0.002 0.000 2.409 156 E HA -0.171 4.182 4.350 0.004 0.000 0.198 156 E C 1.301 177.911 176.600 0.017 0.000 1.024 156 E CA 0.763 57.168 56.400 0.008 0.000 0.861 156 E CB -0.088 29.613 29.700 0.002 0.000 0.788 156 E HN 0.366 nan 8.360 nan 0.000 0.521 157 E N 1.112 121.320 120.200 0.013 0.000 2.230 157 E HA 0.002 4.354 4.350 0.004 0.000 0.192 157 E C 1.227 177.870 176.600 0.073 0.000 0.987 157 E CA 1.310 57.733 56.400 0.039 0.000 0.841 157 E CB -0.139 29.568 29.700 0.012 0.000 0.783 157 E HN 0.352 nan 8.360 nan 0.000 0.481 158 G N 0.767 109.575 108.800 0.013 0.000 2.132 158 G HA2 -0.305 3.657 3.960 0.004 0.000 0.234 158 G HA3 -0.305 3.657 3.960 0.004 0.000 0.234 158 G C -0.118 174.740 174.900 -0.070 0.000 0.989 158 G CA 0.167 45.289 45.100 0.036 0.000 0.676 158 G HN 0.230 nan 8.290 nan 0.000 0.522 159 R N 1.099 121.404 120.500 -0.324 0.000 2.543 159 R HA 0.374 4.716 4.340 0.004 0.000 0.277 159 R C -1.987 174.206 176.300 -0.178 0.000 1.074 159 R CA -1.004 54.759 56.100 -0.561 0.000 1.076 159 R CB 0.495 30.437 30.300 -0.596 0.000 0.993 159 R HN 0.215 nan 8.270 nan 0.000 0.459 160 P HA 0.061 nan 4.420 nan 0.000 0.274 160 P C -0.602 176.707 177.300 0.015 0.000 1.231 160 P CA -0.309 62.798 63.100 0.012 0.000 0.790 160 P CB 0.772 32.520 31.700 0.079 0.000 0.951 161 N N -0.043 118.664 118.700 0.012 0.000 2.356 161 N HA 0.014 4.756 4.740 0.004 0.000 0.178 161 N C -0.513 174.935 175.510 -0.103 0.000 1.075 161 N CA 0.757 53.740 53.050 -0.111 0.000 0.889 161 N CB -0.048 38.360 38.487 -0.131 0.000 0.999 161 N HN 0.461 nan 8.380 nan 0.000 0.464 162 Y N 0.571 120.796 120.300 -0.126 0.000 2.264 162 Y HA 0.388 4.940 4.550 0.004 0.000 0.321 162 Y C -1.882 174.015 175.900 -0.006 0.000 1.199 162 Y CA -1.070 56.970 58.100 -0.099 0.000 1.175 162 Y CB 0.160 38.546 38.460 -0.123 0.000 1.213 162 Y HN -0.197 nan 8.280 nan 0.000 0.414 163 L N 6.318 127.602 121.223 0.102 0.000 2.514 163 L HA 0.277 4.619 4.340 0.004 0.000 0.257 163 L C 0.558 177.424 176.870 -0.007 0.000 1.101 163 L CA -0.387 54.449 54.840 -0.007 0.000 0.911 163 L CB 1.459 43.618 42.059 0.168 0.000 1.162 163 L HN 0.534 nan 8.230 nan 0.000 0.477 164 N N 0.441 119.051 118.700 -0.150 0.000 2.331 164 N HA -0.147 4.595 4.740 0.004 0.000 0.180 164 N C 1.188 176.646 175.510 -0.086 0.000 1.019 164 N CA 1.315 54.337 53.050 -0.047 0.000 0.881 164 N CB 0.406 38.865 38.487 -0.047 0.000 0.972 164 N HN 0.458 nan 8.380 nan 0.000 0.435 165 D N -0.224 120.108 120.400 -0.114 0.000 2.219 165 D HA -0.077 4.566 4.640 0.004 0.000 0.205 165 D C 0.924 177.123 176.300 -0.168 0.000 0.970 165 D CA 0.883 54.809 54.000 -0.123 0.000 0.851 165 D CB 0.021 40.756 40.800 -0.109 0.000 0.943 165 D HN 0.359 nan 8.370 nan 0.000 0.488 166 D N -1.520 118.766 120.400 -0.190 0.000 2.490 166 D HA 0.016 4.659 4.640 0.004 0.000 0.244 166 D C 0.018 175.903 176.300 -0.691 0.000 0.979 166 D CA 0.541 54.308 54.000 -0.389 0.000 0.924 166 D CB 0.682 41.224 40.800 -0.431 0.000 1.075 166 D HN 0.198 nan 8.370 nan 0.000 0.488 167 Y N -1.217 119.027 120.300 -0.093 0.000 2.576 167 Y HA 0.234 4.787 4.550 0.004 0.000 0.346 167 Y C 0.219 176.020 175.900 -0.164 0.000 1.018 167 Y CA -0.989 57.020 58.100 -0.151 0.000 1.050 167 Y CB 0.844 39.266 38.460 -0.064 0.000 1.280 167 Y HN -0.226 nan 8.280 nan 0.000 0.474 168 Y N -0.499 119.896 120.300 0.158 0.000 2.519 168 Y HA 0.009 4.561 4.550 0.003 0.000 0.287 168 Y C 1.456 177.400 175.900 0.073 0.000 1.128 168 Y CA 0.643 58.790 58.100 0.079 0.000 1.282 168 Y CB 0.194 38.670 38.460 0.027 0.000 1.027 168 Y HN 0.496 nan 8.280 nan 0.000 0.551 169 T N 0.135 114.814 114.554 0.210 0.000 2.934 169 T HA 0.481 4.833 4.350 0.004 0.000 0.283 169 T C -0.223 174.523 174.700 0.076 0.000 1.005 169 T CA -0.717 61.454 62.100 0.119 0.000 1.041 169 T CB 0.850 69.743 68.868 0.042 0.000 1.042 169 T HN -0.148 nan 8.240 nan 0.000 0.505 170 K N 1.400 121.819 120.400 0.030 0.000 2.210 170 K HA 0.625 4.947 4.320 0.004 0.000 0.236 170 K C -0.297 176.265 176.600 -0.063 0.000 1.016 170 K CA -0.866 55.328 56.287 -0.155 0.000 0.913 170 K CB 0.040 32.268 32.500 -0.453 0.000 1.141 170 K HN 0.645 nan 8.250 nan 0.000 0.462 171 F N 0.007 119.968 119.950 0.019 0.000 3.004 171 F HA -0.198 4.332 4.527 0.005 0.000 0.264 171 F C -0.069 175.705 175.800 -0.044 0.000 0.979 171 F CA -0.110 57.886 58.000 -0.006 0.000 0.896 171 F CB -1.737 37.261 39.000 -0.004 0.000 0.813 171 F HN 0.258 nan 8.300 nan 0.000 0.804 172 I N 1.042 121.623 120.570 0.019 0.000 2.907 172 I HA 0.095 4.267 4.170 0.004 0.000 0.285 172 I C 1.528 177.626 176.117 -0.031 0.000 1.189 172 I CA 1.340 62.581 61.300 -0.098 0.000 1.376 172 I CB -0.792 37.112 38.000 -0.160 0.000 1.420 172 I HN 0.735 nan 8.210 nan 0.000 0.544 173 G N 5.255 113.986 108.800 -0.115 0.000 2.162 173 G HA2 -0.302 3.660 3.960 0.004 0.000 0.260 173 G HA3 -0.302 3.660 3.960 0.004 0.000 0.260 173 G C 0.935 175.844 174.900 0.016 0.000 0.976 173 G CA 0.506 45.585 45.100 -0.035 0.000 0.655 173 G HN 0.639 nan 8.290 nan 0.000 0.533 174 K N -0.729 119.681 120.400 0.015 0.000 2.230 174 K HA 0.266 4.589 4.320 0.004 0.000 0.219 174 K C 2.477 179.073 176.600 -0.006 0.000 1.033 174 K CA 0.322 56.622 56.287 0.021 0.000 0.937 174 K CB 0.041 32.591 32.500 0.083 0.000 1.018 174 K HN 0.145 nan 8.250 nan 0.000 0.463 175 R N 0.440 120.941 120.500 0.003 0.000 2.152 175 R HA 0.029 4.371 4.340 0.004 0.000 0.232 175 R C 0.353 176.616 176.300 -0.062 0.000 1.117 175 R CA 0.653 56.736 56.100 -0.030 0.000 0.981 175 R CB 0.207 30.508 30.300 0.001 0.000 0.870 175 R HN 0.007 nan 8.270 nan 0.000 0.451 176 V N -1.469 118.375 119.914 -0.117 0.000 3.204 176 V HA 0.367 4.489 4.120 0.004 0.000 0.298 176 V C -0.796 175.185 176.094 -0.189 0.000 1.328 176 V CA -0.901 61.277 62.300 -0.203 0.000 1.035 176 V CB 1.891 33.448 31.823 -0.443 0.000 1.095 176 V HN 0.264 nan 8.190 nan 0.000 0.442 177 G N 2.453 111.147 108.800 -0.177 0.000 2.414 177 G HA2 0.356 4.318 3.960 0.004 0.000 0.236 177 G HA3 0.356 4.318 3.960 0.004 0.000 0.236 177 G C -0.519 174.234 174.900 -0.244 0.000 1.293 177 G CA 0.061 45.068 45.100 -0.155 0.000 0.869 177 G HN 0.915 nan 8.290 nan 0.000 0.556 178 L N 3.219 124.257 121.223 -0.309 0.000 2.410 178 L HA 0.472 4.814 4.340 0.004 0.000 0.273 178 L C 0.029 176.668 176.870 -0.385 0.000 1.152 178 L CA 0.010 54.580 54.840 -0.450 0.000 0.855 178 L CB 1.118 42.674 42.059 -0.837 0.000 1.129 178 L HN 0.241 nan 8.230 nan 0.000 0.463 179 V N 4.546 124.184 119.914 -0.460 0.000 2.667 179 V HA 0.336 4.459 4.120 0.004 0.000 0.308 179 V C 1.204 176.778 176.094 -0.867 0.000 1.048 179 V CA 0.119 62.030 62.300 -0.648 0.000 0.928 179 V CB 1.540 33.051 31.823 -0.520 0.000 1.004 179 V HN 0.968 nan 8.190 nan 0.000 0.444 180 S N 2.571 117.419 115.700 -1.419 0.000 2.402 180 S HA -0.160 4.312 4.470 0.004 0.000 0.233 180 S C 1.854 176.178 174.600 -0.461 0.000 1.030 180 S CA 1.561 59.053 58.200 -1.179 0.000 1.003 180 S CB -0.651 61.842 63.200 -1.179 0.000 0.813 180 S HN 1.142 nan 8.310 nan 0.000 0.477 181 G N 1.276 109.621 108.800 -0.759 0.000 2.509 181 G HA2 -0.072 3.890 3.960 0.004 0.000 0.218 181 G HA3 -0.072 3.890 3.960 0.004 0.000 0.218 181 G C 0.994 175.774 174.900 -0.199 0.000 1.124 181 G CA 0.671 45.339 45.100 -0.721 0.000 0.776 181 G HN 0.509 nan 8.290 nan 0.000 0.547 182 D N 0.793 121.099 120.400 -0.156 0.000 2.317 182 D HA 0.122 4.764 4.640 0.004 0.000 0.211 182 D C 1.636 178.084 176.300 0.247 0.000 0.966 182 D CA 0.486 54.545 54.000 0.099 0.000 0.876 182 D CB 0.167 40.960 40.800 -0.012 0.000 0.927 182 D HN 0.316 nan 8.370 nan 0.000 0.519 183 A N 1.003 123.937 122.820 0.189 0.000 2.371 183 A HA 0.204 4.526 4.320 0.004 0.000 0.257 183 A C 0.439 177.998 177.584 -0.042 0.000 1.089 183 A CA -0.286 51.788 52.037 0.062 0.000 0.794 183 A CB 0.605 19.671 19.000 0.110 0.000 1.029 183 A HN -0.120 nan 8.150 nan 0.000 0.488 184 K N 2.799 123.054 120.400 -0.240 0.000 2.297 184 K HA 0.213 4.535 4.320 0.004 0.000 0.286 184 K C -1.959 174.607 176.600 -0.056 0.000 1.053 184 K CA -1.514 54.619 56.287 -0.257 0.000 0.940 184 K CB 0.968 33.236 32.500 -0.387 0.000 1.019 184 K HN 0.358 nan 8.250 nan 0.000 0.475 185 P HA -0.236 nan 4.420 nan 0.000 0.216 185 P C 0.938 178.213 177.300 -0.042 0.000 1.153 185 P CA 1.304 64.413 63.100 0.015 0.000 0.858 185 P CB 0.169 31.901 31.700 0.053 0.000 0.789 186 A N -0.942 121.844 122.820 -0.057 0.000 2.172 186 A HA -0.133 4.189 4.320 0.004 0.000 0.216 186 A C 1.908 179.406 177.584 -0.143 0.000 1.154 186 A CA 1.401 53.390 52.037 -0.081 0.000 0.701 186 A CB -0.679 18.280 19.000 -0.067 0.000 0.789 186 A HN 0.182 nan 8.150 nan 0.000 0.465 187 K N -1.539 118.741 120.400 -0.201 0.000 2.440 187 K HA 0.196 4.518 4.320 0.004 0.000 0.207 187 K C -0.878 175.297 176.600 -0.708 0.000 1.112 187 K CA 0.090 56.136 56.287 -0.402 0.000 1.036 187 K CB 0.560 32.812 32.500 -0.413 0.000 0.935 187 K HN 0.637 nan 8.250 nan 0.000 0.564 188 H N -0.143 118.799 119.070 -0.213 0.000 2.954 188 H HA 0.364 4.923 4.556 0.004 0.000 0.361 188 H C -1.419 173.675 175.328 -0.390 0.000 1.122 188 H CA -0.713 55.132 56.048 -0.338 0.000 1.217 188 H CB 2.217 31.762 29.762 -0.361 0.000 1.776 188 H HN -0.214 nan 8.280 nan 0.000 0.533 189 K N 2.454 122.613 120.400 -0.402 0.000 2.588 189 K HA 0.290 4.612 4.320 0.004 0.000 0.250 189 K C -1.822 174.572 176.600 -0.343 0.000 0.972 189 K CA -0.674 55.430 56.287 -0.305 0.000 0.821 189 K CB 1.160 33.600 32.500 -0.099 0.000 1.249 189 K HN 0.489 nan 8.250 nan 0.000 0.442 190 Y N 2.469 122.782 120.300 0.022 0.000 2.595 190 Y HA 0.192 4.745 4.550 0.004 0.000 0.336 190 Y C 0.503 176.498 175.900 0.159 0.000 0.996 190 Y CA -0.511 57.531 58.100 -0.096 0.000 1.260 190 Y CB 1.015 39.034 38.460 -0.734 0.000 1.108 190 Y HN 0.422 nan 8.280 nan 0.000 0.509 191 T N -0.944 113.912 114.554 0.502 0.000 2.895 191 T HA 0.776 5.128 4.350 0.004 0.000 0.283 191 T C -0.060 174.879 174.700 0.399 0.000 1.014 191 T CA -0.923 61.413 62.100 0.394 0.000 1.037 191 T CB 1.692 70.677 68.868 0.194 0.000 1.006 191 T HN 0.448 nan 8.240 nan 0.000 0.468 192 S N 1.625 117.472 115.700 0.244 0.000 2.526 192 S HA 0.655 5.127 4.470 0.004 0.000 0.293 192 S C -0.997 173.494 174.600 -0.183 0.000 1.092 192 S CA -0.860 57.304 58.200 -0.060 0.000 0.980 192 S CB 1.952 65.191 63.200 0.065 0.000 1.048 192 S HN 1.022 nan 8.310 nan 0.000 0.483 193 Q N 1.510 120.988 119.800 -0.536 0.000 2.315 193 Q HA 0.647 4.989 4.340 0.004 0.000 0.273 193 Q C -2.136 173.435 176.000 -0.716 0.000 1.053 193 Q CA -0.725 54.855 55.803 -0.372 0.000 0.817 193 Q CB 1.441 30.079 28.738 -0.165 0.000 1.326 193 Q HN 0.764 nan 8.270 nan 0.000 0.423 194 F N 1.991 121.961 119.950 0.033 0.000 2.540 194 F HA 0.385 4.914 4.527 0.003 0.000 0.317 194 F C -0.256 175.582 175.800 0.064 0.000 1.104 194 F CA -0.946 57.044 58.000 -0.017 0.000 0.913 194 F CB 1.775 40.714 39.000 -0.102 0.000 1.170 194 F HN 0.348 nan 8.300 nan 0.000 0.450 195 E N 2.804 123.095 120.200 0.151 0.000 2.073 195 E HA 0.432 4.784 4.350 0.004 0.000 0.269 195 E C -1.041 175.587 176.600 0.045 0.000 0.917 195 E CA -0.519 55.939 56.400 0.096 0.000 0.757 195 E CB 1.944 31.658 29.700 0.024 0.000 1.111 195 E HN 0.288 nan 8.360 nan 0.000 0.410 196 V N 2.803 122.748 119.914 0.052 0.000 2.435 196 V HA 0.178 4.300 4.120 0.004 0.000 0.290 196 V C -0.248 175.687 176.094 -0.265 0.000 1.030 196 V CA -0.637 61.567 62.300 -0.159 0.000 0.881 196 V CB 1.682 33.363 31.823 -0.236 0.000 0.983 196 V HN 0.585 nan 8.190 nan 0.000 0.445 197 D N 3.509 123.732 120.400 -0.296 0.000 2.464 197 D HA 0.327 4.969 4.640 0.004 0.000 0.243 197 D C 0.419 176.593 176.300 -0.211 0.000 1.104 197 D CA -0.441 53.446 54.000 -0.189 0.000 0.883 197 D CB 0.897 41.648 40.800 -0.083 0.000 1.050 197 D HN 0.349 nan 8.370 nan 0.000 0.524 198 F N 1.912 121.846 119.950 -0.027 0.000 2.502 198 F HA 0.041 4.570 4.527 0.004 0.000 0.298 198 F C 2.378 178.159 175.800 -0.032 0.000 1.111 198 F CA 0.542 58.512 58.000 -0.050 0.000 1.445 198 F CB 0.020 38.963 39.000 -0.095 0.000 1.081 198 F HN 0.481 nan 8.300 nan 0.000 0.558 199 A N 0.061 122.951 122.820 0.118 0.000 1.873 199 A HA -0.165 4.157 4.320 0.004 0.000 0.215 199 A C 2.216 179.824 177.584 0.039 0.000 1.186 199 A CA 2.076 54.153 52.037 0.066 0.000 0.616 199 A CB -1.185 17.841 19.000 0.043 0.000 0.823 199 A HN 0.355 nan 8.150 nan 0.000 0.442 200 T N -3.756 110.808 114.554 0.016 0.000 3.086 200 T HA 0.192 4.544 4.350 0.004 0.000 0.250 200 T C 0.457 175.160 174.700 0.005 0.000 1.074 200 T CA 0.443 62.546 62.100 0.006 0.000 0.988 200 T CB -0.273 68.590 68.868 -0.008 0.000 0.988 200 T HN 0.471 nan 8.240 nan 0.000 0.530 201 K N 1.068 121.471 120.400 0.005 0.000 3.077 201 K HA -0.130 4.192 4.320 0.004 0.000 0.264 201 K C -0.656 175.935 176.600 -0.014 0.000 1.008 201 K CA 0.573 56.866 56.287 0.010 0.000 0.740 201 K CB -1.061 31.470 32.500 0.053 0.000 1.273 201 K HN 0.398 nan 8.250 nan 0.000 0.477 202 K N 0.549 120.914 120.400 -0.059 0.000 2.259 202 K HA 0.514 4.837 4.320 0.004 0.000 0.249 202 K C -0.166 176.366 176.600 -0.112 0.000 0.942 202 K CA -0.645 55.604 56.287 -0.063 0.000 0.816 202 K CB 1.982 34.452 32.500 -0.050 0.000 1.155 202 K HN 0.260 nan 8.250 nan 0.000 0.428 203 M N 1.377 120.907 119.600 -0.116 0.000 2.395 203 M HA 0.356 4.838 4.480 0.004 0.000 0.307 203 M C -0.838 175.398 176.300 -0.107 0.000 1.091 203 M CA -0.283 54.927 55.300 -0.151 0.000 0.919 203 M CB 2.023 34.450 32.600 -0.288 0.000 1.662 203 M HN 0.727 nan 8.290 nan 0.000 0.440 204 T N 1.096 115.610 114.554 -0.067 0.000 2.926 204 T HA 1.032 5.384 4.350 0.004 0.000 0.289 204 T C -0.217 174.464 174.700 -0.031 0.000 1.054 204 T CA -0.354 61.711 62.100 -0.059 0.000 1.015 204 T CB 2.071 70.902 68.868 -0.062 0.000 1.167 204 T HN 1.063 nan 8.240 nan 0.000 0.526 205 G N 0.143 108.881 108.800 -0.103 0.000 2.368 205 G HA2 0.538 4.500 3.960 0.004 0.000 0.293 205 G HA3 0.538 4.500 3.960 0.004 0.000 0.293 205 G C -2.226 172.477 174.900 -0.328 0.000 1.467 205 G CA -1.065 43.886 45.100 -0.249 0.000 0.804 205 G HN 0.772 nan 8.290 nan 0.000 0.535 206 K N 0.064 120.180 120.400 -0.472 0.000 2.443 206 K HA 0.569 4.891 4.320 0.004 0.000 0.252 206 K C -0.920 175.385 176.600 -0.493 0.000 0.933 206 K CA -0.665 55.398 56.287 -0.373 0.000 0.792 206 K CB 2.574 34.923 32.500 -0.251 0.000 1.185 206 K HN 0.317 nan 8.250 nan 0.000 0.425 207 L N 2.400 123.343 121.223 -0.466 0.000 2.280 207 L HA 0.435 4.778 4.340 0.004 0.000 0.287 207 L C -0.418 176.267 176.870 -0.309 0.000 1.023 207 L CA -0.542 53.909 54.840 -0.648 0.000 0.819 207 L CB 1.636 42.990 42.059 -1.175 0.000 1.212 207 L HN 0.579 nan 8.230 nan 0.000 0.420 208 S N 1.154 116.866 115.700 0.020 0.000 2.607 208 S HA 0.438 4.910 4.470 0.004 0.000 0.303 208 S C -1.035 173.801 174.600 0.393 0.000 1.086 208 S CA -0.691 57.594 58.200 0.141 0.000 0.995 208 S CB 2.357 65.591 63.200 0.056 0.000 1.084 208 S HN 0.543 nan 8.310 nan 0.000 0.507 209 D N 1.347 121.882 120.400 0.225 0.000 2.453 209 D HA 0.365 5.007 4.640 0.004 0.000 0.238 209 D C 0.383 176.688 176.300 0.009 0.000 1.088 209 D CA -0.239 53.835 54.000 0.124 0.000 0.854 209 D CB 0.224 41.138 40.800 0.189 0.000 1.076 209 D HN 0.409 nan 8.370 nan 0.000 0.533 210 K N 2.811 123.186 120.400 -0.042 0.000 1.902 210 K HA -0.307 4.016 4.320 0.004 0.000 0.144 210 K C 1.078 177.667 176.600 -0.018 0.000 0.912 210 K CA 2.197 58.454 56.287 -0.049 0.000 0.315 210 K CB -1.216 31.228 32.500 -0.093 0.000 0.723 210 K HN 0.556 nan 8.250 nan 0.000 0.785 211 E N 1.919 122.101 120.200 -0.029 0.000 2.400 211 E HA 0.105 4.457 4.350 0.004 0.000 0.195 211 E C 0.781 177.370 176.600 -0.019 0.000 1.012 211 E CA 0.698 57.084 56.400 -0.023 0.000 0.875 211 E CB 0.032 29.713 29.700 -0.030 0.000 0.859 211 E HN 0.380 nan 8.360 nan 0.000 0.498 212 K N 1.012 121.406 120.400 -0.010 0.000 2.270 212 K HA 0.185 4.507 4.320 0.004 0.000 0.276 212 K C -0.663 175.929 176.600 -0.013 0.000 1.023 212 K CA -0.143 56.139 56.287 -0.009 0.000 0.955 212 K CB 0.692 33.199 32.500 0.010 0.000 0.975 212 K HN -0.104 nan 8.250 nan 0.000 0.471 213 T N 5.457 119.984 114.554 -0.045 0.000 2.743 213 T HA 0.234 4.587 4.350 0.004 0.000 0.293 213 T C 0.996 175.620 174.700 -0.126 0.000 0.945 213 T CA -0.726 61.324 62.100 -0.082 0.000 1.030 213 T CB 0.651 69.464 68.868 -0.093 0.000 0.912 213 T HN 0.432 nan 8.240 nan 0.000 0.483 214 I N 1.576 122.032 120.570 -0.190 0.000 2.729 214 I HA 0.229 4.401 4.170 0.004 0.000 0.256 214 I C -0.013 175.759 176.117 -0.574 0.000 1.115 214 I CA 0.722 61.796 61.300 -0.375 0.000 1.446 214 I CB -0.296 37.447 38.000 -0.427 0.000 1.176 214 I HN 0.548 nan 8.210 nan 0.000 0.446 215 Y N 0.496 120.617 120.300 -0.298 0.000 2.553 215 Y HA 0.442 4.994 4.550 0.003 0.000 0.347 215 Y C 0.400 176.125 175.900 -0.291 0.000 1.019 215 Y CA -1.292 56.641 58.100 -0.279 0.000 1.032 215 Y CB 1.591 39.849 38.460 -0.336 0.000 1.284 215 Y HN -0.117 nan 8.280 nan 0.000 0.466 216 T N -0.296 114.219 114.554 -0.067 0.000 2.855 216 T HA 0.747 5.099 4.350 0.004 0.000 0.281 216 T C -0.634 173.976 174.700 -0.150 0.000 1.007 216 T CA -0.783 61.237 62.100 -0.132 0.000 1.009 216 T CB 1.210 70.012 68.868 -0.110 0.000 0.983 216 T HN 0.730 nan 8.240 nan 0.000 0.455 217 V N 0.104 119.915 119.914 -0.170 0.000 2.919 217 V HA 0.767 4.889 4.120 0.004 0.000 0.316 217 V C -0.938 175.086 176.094 -0.117 0.000 1.077 217 V CA -1.019 61.185 62.300 -0.160 0.000 0.977 217 V CB 1.911 33.639 31.823 -0.158 0.000 1.039 217 V HN 1.030 nan 8.190 nan 0.000 0.441 218 N N 1.491 120.126 118.700 -0.108 0.000 2.287 218 N HA 0.786 5.528 4.740 0.004 0.000 0.289 218 N C -1.021 174.446 175.510 -0.072 0.000 1.066 218 N CA -0.172 52.826 53.050 -0.086 0.000 0.841 218 N CB 2.343 40.789 38.487 -0.068 0.000 1.599 218 N HN 1.255 nan 8.380 nan 0.000 0.476 219 A N 1.327 124.104 122.820 -0.073 0.000 2.606 219 A HA 0.518 4.841 4.320 0.004 0.000 0.293 219 A C -1.827 175.755 177.584 -0.004 0.000 1.082 219 A CA -0.771 51.252 52.037 -0.023 0.000 0.685 219 A CB 1.686 20.666 19.000 -0.033 0.000 1.284 219 A HN 0.515 nan 8.150 nan 0.000 0.408 220 D N 0.956 121.386 120.400 0.049 0.000 2.192 220 D HA 0.531 5.173 4.640 0.004 0.000 0.246 220 D C -0.570 175.799 176.300 0.116 0.000 1.042 220 D CA 0.140 54.173 54.000 0.055 0.000 0.847 220 D CB 1.808 42.636 40.800 0.046 0.000 1.186 220 D HN 0.436 nan 8.370 nan 0.000 0.461 221 I N 1.578 122.220 120.570 0.119 0.000 2.385 221 I HA 0.362 4.534 4.170 0.004 0.000 0.294 221 I C 0.430 176.634 176.117 0.146 0.000 0.988 221 I CA -0.382 61.036 61.300 0.197 0.000 1.265 221 I CB 1.167 39.304 38.000 0.229 0.000 1.388 221 I HN -0.001 nan 8.210 nan 0.000 0.480 222 R N 3.851 124.439 120.500 0.147 0.000 2.510 222 R HA 0.516 4.858 4.340 0.004 0.000 0.287 222 R C 0.029 176.385 176.300 0.093 0.000 1.084 222 R CA 0.108 56.267 56.100 0.098 0.000 0.934 222 R CB 1.738 32.080 30.300 0.069 0.000 1.201 222 R HN 0.899 nan 8.270 nan 0.000 0.431 223 G N 3.210 112.057 108.800 0.078 0.000 2.564 223 G HA2 -0.414 3.548 3.960 0.004 0.000 0.273 223 G HA3 -0.414 3.548 3.960 0.004 0.000 0.273 223 G C 0.028 174.990 174.900 0.102 0.000 1.242 223 G CA 0.501 45.639 45.100 0.063 0.000 0.951 223 G HN 0.791 nan 8.290 nan 0.000 0.564 224 N N 0.892 119.639 118.700 0.078 0.000 2.313 224 N HA 0.213 4.955 4.740 0.004 0.000 0.207 224 N C 0.604 176.206 175.510 0.153 0.000 1.141 224 N CA 0.372 53.506 53.050 0.139 0.000 0.830 224 N CB 0.246 38.750 38.487 0.029 0.000 1.008 224 N HN 0.594 nan 8.380 nan 0.000 0.481 225 R N 0.288 120.844 120.500 0.093 0.000 2.892 225 R HA 0.539 4.882 4.340 0.004 0.000 0.265 225 R C -0.721 175.590 176.300 0.019 0.000 1.025 225 R CA -0.731 55.312 56.100 -0.094 0.000 0.982 225 R CB 0.819 31.052 30.300 -0.112 0.000 1.185 225 R HN 0.241 nan 8.270 nan 0.000 0.484 226 F N -1.754 118.161 119.950 -0.059 0.000 2.599 226 F HA 0.793 5.322 4.527 0.004 0.000 0.311 226 F C -0.467 175.310 175.800 -0.038 0.000 1.076 226 F CA -1.017 56.956 58.000 -0.046 0.000 0.937 226 F CB 1.937 40.873 39.000 -0.106 0.000 1.282 226 F HN 0.490 nan 8.300 nan 0.000 0.460 227 T N -0.994 113.709 114.554 0.247 0.000 2.923 227 T HA 0.906 5.259 4.350 0.004 0.000 0.311 227 T C -0.541 174.238 174.700 0.131 0.000 1.183 227 T CA -0.134 62.060 62.100 0.157 0.000 1.020 227 T CB 1.439 70.350 68.868 0.072 0.000 1.165 227 T HN 1.787 nan 8.240 nan 0.000 0.482 228 G N 0.540 109.397 108.800 0.096 0.000 2.637 228 G HA2 0.752 4.715 3.960 0.004 0.000 0.112 228 G HA3 0.752 4.715 3.960 0.004 0.000 0.112 228 G C -1.535 173.359 174.900 -0.010 0.000 1.181 228 G CA -0.073 45.046 45.100 0.032 0.000 1.150 228 G HN 1.546 nan 8.290 nan 0.000 0.561 229 A N -1.195 121.586 122.820 -0.066 0.000 2.515 229 A HA 0.967 5.289 4.320 0.004 0.000 0.298 229 A C -0.468 176.970 177.584 -0.244 0.000 1.059 229 A CA 0.363 52.317 52.037 -0.138 0.000 0.698 229 A CB 1.428 20.366 19.000 -0.105 0.000 1.289 229 A HN 2.277 nan 8.150 nan 0.000 0.404 230 A N 0.882 123.437 122.820 -0.442 0.000 2.304 230 A HA 0.770 5.092 4.320 0.004 0.000 0.323 230 A C -0.164 177.221 177.584 -0.331 0.000 1.195 230 A CA -0.367 51.322 52.037 -0.582 0.000 0.826 230 A CB 0.613 18.746 19.000 -1.445 0.000 1.184 230 A HN 0.824 nan 8.150 nan 0.000 0.496 231 T N 2.329 116.798 114.554 -0.142 0.000 2.791 231 T HA 0.541 4.894 4.350 0.004 0.000 0.288 231 T C 0.284 175.030 174.700 0.076 0.000 0.999 231 T CA 0.078 62.157 62.100 -0.035 0.000 0.952 231 T CB 1.226 70.059 68.868 -0.058 0.000 0.938 231 T HN 1.079 nan 8.240 nan 0.000 0.444 232 A N 3.073 125.966 122.820 0.120 0.000 2.515 232 A HA 0.307 4.630 4.320 0.004 0.000 0.263 232 A C 1.564 179.103 177.584 -0.076 0.000 1.096 232 A CA -0.238 51.813 52.037 0.024 0.000 0.769 232 A CB -0.126 18.903 19.000 0.049 0.000 1.040 232 A HN 0.858 nan 8.150 nan 0.000 0.505 233 S N 1.408 117.013 115.700 -0.159 0.000 2.353 233 S HA -0.120 4.352 4.470 0.004 0.000 0.222 233 S C 0.859 175.406 174.600 -0.090 0.000 1.035 233 S CA 1.630 59.758 58.200 -0.119 0.000 1.025 233 S CB -0.146 62.970 63.200 -0.140 0.000 0.902 233 S HN 0.891 nan 8.310 nan 0.000 0.440 234 D N 0.489 120.831 120.400 -0.097 0.000 2.349 234 D HA 0.266 4.908 4.640 0.004 0.000 0.232 234 D C 0.240 176.506 176.300 -0.057 0.000 1.071 234 D CA -0.299 53.664 54.000 -0.063 0.000 0.832 234 D CB 0.846 41.619 40.800 -0.045 0.000 1.086 234 D HN -0.149 nan 8.370 nan 0.000 0.504 235 K N 2.418 122.789 120.400 -0.049 0.000 2.393 235 K HA 0.123 4.445 4.320 0.004 0.000 0.193 235 K C -0.217 176.347 176.600 -0.061 0.000 1.026 235 K CA -0.074 56.187 56.287 -0.043 0.000 1.064 235 K CB 0.271 32.752 32.500 -0.032 0.000 0.833 235 K HN 0.408 nan 8.250 nan 0.000 0.521 236 N N 1.755 120.411 118.700 -0.074 0.000 2.419 236 N HA 0.042 4.784 4.740 0.004 0.000 0.264 236 N C 0.748 176.161 175.510 -0.162 0.000 1.031 236 N CA 0.070 53.062 53.050 -0.096 0.000 0.951 236 N CB 1.852 40.294 38.487 -0.076 0.000 1.101 236 N HN -0.045 nan 8.380 nan 0.000 0.488 237 K N 1.941 122.213 120.400 -0.213 0.000 2.025 237 K HA -0.058 4.264 4.320 0.004 0.000 0.207 237 K C 1.012 177.338 176.600 -0.456 0.000 1.049 237 K CA 1.093 57.134 56.287 -0.411 0.000 0.933 237 K CB -0.198 32.072 32.500 -0.384 0.000 0.714 237 K HN 0.835 nan 8.250 nan 0.000 0.438 238 G N 0.809 109.463 108.800 -0.243 0.000 2.598 238 G HA2 -0.316 3.646 3.960 0.004 0.000 0.244 238 G HA3 -0.316 3.646 3.960 0.004 0.000 0.244 238 G C -0.756 174.088 174.900 -0.094 0.000 1.302 238 G CA 0.192 45.203 45.100 -0.148 0.000 0.903 238 G HN 0.342 nan 8.290 nan 0.000 0.575 239 K N -0.689 119.715 120.400 0.005 0.000 2.557 239 K HA 0.553 4.875 4.320 0.004 0.000 0.261 239 K C 0.837 177.502 176.600 0.110 0.000 0.932 239 K CA 0.533 56.876 56.287 0.093 0.000 0.829 239 K CB 1.174 33.703 32.500 0.048 0.000 1.358 239 K HN 2.630 nan 8.250 nan 0.000 0.430 240 G N 2.787 111.662 108.800 0.124 0.000 2.591 240 G HA2 -0.403 3.559 3.960 0.004 0.000 0.298 240 G HA3 -0.403 3.559 3.960 0.004 0.000 0.298 240 G C 0.634 175.605 174.900 0.119 0.000 1.195 240 G CA 0.694 45.848 45.100 0.090 0.000 0.989 240 G HN 0.783 nan 8.290 nan 0.000 0.551 241 E N 0.763 121.021 120.200 0.096 0.000 2.160 241 E HA -0.021 4.331 4.350 0.004 0.000 0.195 241 E C 2.517 179.204 176.600 0.146 0.000 0.991 241 E CA 1.714 58.183 56.400 0.114 0.000 0.810 241 E CB -0.217 29.525 29.700 0.069 0.000 0.742 241 E HN 0.743 nan 8.360 nan 0.000 0.466 242 S N -0.301 115.467 115.700 0.115 0.000 2.597 242 S HA 0.001 4.473 4.470 0.004 0.000 0.224 242 S C 0.199 174.850 174.600 0.085 0.000 0.955 242 S CA -0.747 57.512 58.200 0.098 0.000 0.933 242 S CB -0.477 62.752 63.200 0.048 0.000 0.788 242 S HN 0.270 nan 8.310 nan 0.000 0.488 243 Y N 3.211 123.497 120.300 -0.023 0.000 2.712 243 Y HA 0.234 4.786 4.550 0.004 0.000 0.333 243 Y C 0.221 176.027 175.900 -0.158 0.000 1.225 243 Y CA 0.201 58.214 58.100 -0.145 0.000 1.499 243 Y CB 0.327 38.629 38.460 -0.265 0.000 1.288 243 Y HN 0.268 nan 8.280 nan 0.000 0.575 244 N N 5.833 124.107 118.700 -0.708 0.000 2.501 244 N HA 0.116 4.858 4.740 0.004 0.000 0.245 244 N C -0.524 174.683 175.510 -0.505 0.000 0.974 244 N CA -0.322 52.505 53.050 -0.371 0.000 0.941 244 N CB -0.065 38.275 38.487 -0.246 0.000 1.122 244 N HN 0.642 nan 8.380 nan 0.000 0.507 245 F N 1.775 121.546 119.950 -0.299 0.000 2.748 245 F HA 0.184 4.713 4.527 0.003 0.000 0.299 245 F C 0.247 175.663 175.800 -0.641 0.000 1.154 245 F CA 0.476 58.182 58.000 -0.490 0.000 1.446 245 F CB 0.051 38.572 39.000 -0.798 0.000 1.112 245 F HN 0.401 nan 8.300 nan 0.000 0.584 246 F N -0.914 119.114 119.950 0.131 0.000 2.530 246 F HA 0.236 4.765 4.527 0.004 0.000 0.318 246 F C 1.033 176.805 175.800 -0.047 0.000 1.356 246 F CA -0.592 57.446 58.000 0.062 0.000 1.135 246 F CB -0.074 38.823 39.000 -0.172 0.000 1.315 246 F HN -0.133 nan 8.300 nan 0.000 0.549 247 S N -0.816 114.953 115.700 0.115 0.000 2.603 247 S HA 0.593 5.066 4.470 0.004 0.000 0.232 247 S C 0.651 175.303 174.600 0.087 0.000 1.016 247 S CA -0.049 58.176 58.200 0.041 0.000 0.976 247 S CB 0.222 63.388 63.200 -0.057 0.000 0.921 247 S HN 0.224 nan 8.310 nan 0.000 0.516 248 A N 1.620 124.540 122.820 0.168 0.000 2.310 248 A HA 0.626 4.948 4.320 0.004 0.000 0.299 248 A C -0.356 177.342 177.584 0.190 0.000 1.147 248 A CA -0.532 51.597 52.037 0.154 0.000 0.818 248 A CB 0.331 19.427 19.000 0.160 0.000 1.096 248 A HN 0.350 nan 8.150 nan 0.000 0.495 249 D N 0.341 120.796 120.400 0.091 0.000 2.387 249 D HA 0.505 5.147 4.640 0.004 0.000 0.251 249 D C -0.206 176.071 176.300 -0.039 0.000 1.141 249 D CA 0.258 54.268 54.000 0.017 0.000 0.987 249 D CB 1.529 42.321 40.800 -0.014 0.000 1.116 249 D HN 0.408 nan 8.370 nan 0.000 0.491 250 S N -0.304 115.285 115.700 -0.185 0.000 2.538 250 S HA 0.191 4.663 4.470 0.004 0.000 0.288 250 S C -0.277 174.237 174.600 -0.143 0.000 1.108 250 S CA -0.666 57.438 58.200 -0.160 0.000 0.971 250 S CB 1.056 64.082 63.200 -0.292 0.000 1.041 250 S HN 0.186 nan 8.310 nan 0.000 0.483 251 Q N 2.259 122.030 119.800 -0.048 0.000 2.220 251 Q HA 0.197 4.540 4.340 0.004 0.000 0.205 251 Q C 0.845 176.846 176.000 0.002 0.000 0.865 251 Q CA 0.092 55.877 55.803 -0.029 0.000 0.960 251 Q CB 0.476 29.210 28.738 -0.006 0.000 1.097 251 Q HN 0.697 nan 8.270 nan 0.000 0.493 252 S N -0.892 114.821 115.700 0.022 0.000 2.651 252 S HA 0.271 4.744 4.470 0.004 0.000 0.246 252 S C 0.275 174.941 174.600 0.109 0.000 1.039 252 S CA -0.568 57.674 58.200 0.070 0.000 1.013 252 S CB -0.205 63.055 63.200 0.100 0.000 0.861 252 S HN 0.291 nan 8.310 nan 0.000 0.485 253 L N 2.397 123.674 121.223 0.090 0.000 2.455 253 L HA 0.466 4.808 4.340 0.004 0.000 0.272 253 L C -0.124 176.852 176.870 0.176 0.000 1.174 253 L CA 0.661 55.612 54.840 0.184 0.000 0.869 253 L CB 0.528 42.653 42.059 0.109 0.000 1.130 253 L HN 0.289 nan 8.230 nan 0.000 0.474 254 E N 3.444 123.748 120.200 0.173 0.000 2.354 254 E HA 0.629 4.981 4.350 0.004 0.000 0.283 254 E C -1.137 175.325 176.600 -0.229 0.000 0.938 254 E CA -0.083 56.310 56.400 -0.011 0.000 0.777 254 E CB 1.997 31.667 29.700 -0.049 0.000 1.222 254 E HN 0.774 nan 8.360 nan 0.000 0.423 255 G N 0.853 109.144 108.800 -0.850 0.000 2.570 255 G HA2 0.748 4.710 3.960 0.004 0.000 0.310 255 G HA3 0.748 4.710 3.960 0.004 0.000 0.310 255 G C -0.766 173.169 174.900 -1.608 0.000 1.266 255 G CA -0.023 44.333 45.100 -1.240 0.000 0.825 255 G HN 0.647 nan 8.290 nan 0.000 0.483 256 G N -1.741 106.350 108.800 -1.182 0.000 2.623 256 G HA2 0.617 4.579 3.960 0.004 0.000 0.290 256 G HA3 0.617 4.579 3.960 0.004 0.000 0.290 256 G C -1.877 172.622 174.900 -0.669 0.000 1.437 256 G CA -0.731 43.871 45.100 -0.830 0.000 0.798 256 G HN 0.495 nan 8.290 nan 0.000 0.488 257 F N -0.114 119.635 119.950 -0.334 0.000 2.422 257 F HA 0.726 5.255 4.527 0.004 0.000 0.333 257 F C -0.246 175.259 175.800 -0.493 0.000 1.095 257 F CA -0.349 57.549 58.000 -0.169 0.000 1.038 257 F CB 1.749 40.769 39.000 0.033 0.000 1.156 257 F HN 0.320 nan 8.300 nan 0.000 0.483 258 Y N -0.019 120.422 120.300 0.235 0.000 2.602 258 Y HA 0.710 5.262 4.550 0.003 0.000 0.342 258 Y C 0.433 176.246 175.900 -0.144 0.000 1.029 258 Y CA -1.373 56.770 58.100 0.071 0.000 1.080 258 Y CB 2.095 40.630 38.460 0.126 0.000 1.284 258 Y HN 0.865 nan 8.280 nan 0.000 0.485 259 G N 1.431 109.961 108.800 -0.449 0.000 2.721 259 G HA2 -0.138 3.824 3.960 0.004 0.000 0.686 259 G HA3 -0.138 3.824 3.960 0.004 0.000 0.686 259 G C -2.488 172.158 174.900 -0.424 0.000 1.236 259 G CA -0.962 43.434 45.100 -1.173 0.000 0.786 259 G HN 0.433 nan 8.290 nan 0.000 0.616 260 P HA -0.130 nan 4.420 nan 0.000 0.217 260 P C 1.195 178.437 177.300 -0.097 0.000 1.158 260 P CA 2.065 65.086 63.100 -0.131 0.000 0.887 260 P CB 0.002 31.667 31.700 -0.060 0.000 0.792 261 K N -1.811 118.545 120.400 -0.073 0.000 2.699 261 K HA 0.530 4.852 4.320 0.004 0.000 0.210 261 K C 0.238 176.825 176.600 -0.022 0.000 1.076 261 K CA 0.114 56.368 56.287 -0.056 0.000 1.109 261 K CB 0.218 32.706 32.500 -0.021 0.000 0.862 261 K HN -0.060 nan 8.250 nan 0.000 0.470 262 A N 1.274 124.104 122.820 0.016 0.000 2.791 262 A HA -0.261 4.061 4.320 0.004 0.000 0.292 262 A C 0.953 178.797 177.584 0.433 0.000 1.487 262 A CA 1.083 53.233 52.037 0.187 0.000 0.760 262 A CB -1.876 17.102 19.000 -0.037 0.000 1.031 262 A HN 0.541 nan 8.150 nan 0.000 0.503 263 E N 0.033 120.421 120.200 0.314 0.000 2.160 263 E HA -0.042 4.310 4.350 0.004 0.000 0.195 263 E C 0.875 177.748 176.600 0.454 0.000 0.991 263 E CA 1.811 58.385 56.400 0.291 0.000 0.810 263 E CB 0.062 29.902 29.700 0.233 0.000 0.742 263 E HN 0.914 nan 8.360 nan 0.000 0.466 264 E N -1.078 119.479 120.200 0.595 0.000 2.429 264 E HA 0.528 4.880 4.350 0.004 0.000 0.276 264 E C -0.808 176.144 176.600 0.587 0.000 0.953 264 E CA -0.729 56.041 56.400 0.616 0.000 0.787 264 E CB 2.079 32.069 29.700 0.482 0.000 1.307 264 E HN -0.025 nan 8.360 nan 0.000 0.458 265 M N -0.378 119.462 119.600 0.399 0.000 2.484 265 M HA 0.906 5.388 4.480 0.004 0.000 0.289 265 M C -1.549 174.817 176.300 0.109 0.000 1.206 265 M CA -0.873 54.521 55.300 0.156 0.000 0.892 265 M CB 2.442 34.863 32.600 -0.297 0.000 1.712 265 M HN 0.507 nan 8.290 nan 0.000 0.462 266 A N 0.953 123.773 122.820 -0.000 0.000 2.587 266 A HA 1.081 5.403 4.320 0.004 0.000 0.293 266 A C -0.636 176.441 177.584 -0.845 0.000 1.087 266 A CA -0.157 51.636 52.037 -0.408 0.000 0.692 266 A CB 1.859 20.573 19.000 -0.476 0.000 1.291 266 A HN 1.533 nan 8.150 nan 0.000 0.407 267 G N -0.230 107.581 108.800 -1.648 0.000 2.488 267 G HA2 0.674 4.636 3.960 0.004 0.000 0.301 267 G HA3 0.674 4.636 3.960 0.004 0.000 0.301 267 G C -1.341 172.691 174.900 -1.447 0.000 1.339 267 G CA -0.038 44.150 45.100 -1.520 0.000 0.803 267 G HN 1.269 nan 8.290 nan 0.000 0.482 268 K N -1.878 118.181 120.400 -0.568 0.000 2.499 268 K HA 0.882 5.204 4.320 0.004 0.000 0.277 268 K C -1.555 175.044 176.600 -0.002 0.000 1.025 268 K CA -1.047 55.047 56.287 -0.321 0.000 0.900 268 K CB 2.545 34.921 32.500 -0.207 0.000 1.494 268 K HN 1.414 nan 8.250 nan 0.000 0.442 269 F N -2.056 117.797 119.950 -0.163 0.000 2.703 269 F HA 0.562 5.091 4.527 0.003 0.000 0.308 269 F C -2.198 173.566 175.800 -0.060 0.000 1.126 269 F CA -1.115 56.844 58.000 -0.068 0.000 0.959 269 F CB 1.027 40.013 39.000 -0.024 0.000 1.297 269 F HN 0.189 nan 8.300 nan 0.000 0.441 270 V N 2.667 122.833 119.914 0.420 0.000 2.448 270 V HA 0.812 4.934 4.120 0.004 0.000 0.295 270 V C 0.636 176.958 176.094 0.381 0.000 1.025 270 V CA -0.615 61.909 62.300 0.373 0.000 0.859 270 V CB 0.883 32.883 31.823 0.297 0.000 0.988 270 V HN 1.267 nan 8.190 nan 0.000 0.431 271 A N 3.516 126.562 122.820 0.377 0.000 2.547 271 A HA 0.106 4.428 4.320 0.004 0.000 0.233 271 A C 1.289 178.978 177.584 0.174 0.000 1.067 271 A CA 0.098 52.296 52.037 0.267 0.000 0.763 271 A CB -0.123 19.043 19.000 0.277 0.000 1.007 271 A HN 0.884 nan 8.150 nan 0.000 0.506 272 N N 0.720 119.490 118.700 0.117 0.000 2.223 272 N HA -0.123 4.619 4.740 0.004 0.000 0.185 272 N C 0.694 176.256 175.510 0.086 0.000 1.016 272 N CA 1.630 54.731 53.050 0.086 0.000 0.863 272 N CB -0.121 38.399 38.487 0.054 0.000 0.983 272 N HN 0.815 nan 8.380 nan 0.000 0.429 273 D N 0.066 120.524 120.400 0.096 0.000 2.358 273 D HA 0.033 4.675 4.640 0.004 0.000 0.224 273 D C -0.183 176.177 176.300 0.101 0.000 1.123 273 D CA -0.064 53.988 54.000 0.085 0.000 0.833 273 D CB 0.015 40.860 40.800 0.075 0.000 0.946 273 D HN -0.180 nan 8.370 nan 0.000 0.505 274 K N -0.148 120.328 120.400 0.126 0.000 3.069 274 K HA -0.172 4.150 4.320 0.004 0.000 0.267 274 K C 0.809 177.498 176.600 0.148 0.000 1.082 274 K CA 1.023 57.392 56.287 0.138 0.000 0.782 274 K CB -2.876 29.686 32.500 0.103 0.000 1.230 274 K HN 0.499 nan 8.250 nan 0.000 0.488 275 S N -1.325 114.477 115.700 0.170 0.000 2.535 275 S HA 0.342 4.814 4.470 0.004 0.000 0.214 275 S C 0.538 175.272 174.600 0.224 0.000 0.980 275 S CA -0.296 58.010 58.200 0.177 0.000 0.907 275 S CB 0.374 63.672 63.200 0.164 0.000 0.790 275 S HN 0.303 nan 8.310 nan 0.000 0.510 276 L N 0.350 121.732 121.223 0.265 0.000 2.505 276 L HA 0.668 5.010 4.340 0.004 0.000 0.259 276 L C -1.986 175.077 176.870 0.322 0.000 0.952 276 L CA -0.865 54.161 54.840 0.311 0.000 0.840 276 L CB 2.238 44.520 42.059 0.371 0.000 1.358 276 L HN 0.229 nan 8.230 nan 0.000 0.409 277 F N 4.275 124.311 119.950 0.144 0.000 2.482 277 F HA 0.868 5.398 4.527 0.004 0.000 0.331 277 F C -0.516 175.294 175.800 0.017 0.000 1.115 277 F CA -0.311 57.721 58.000 0.055 0.000 0.955 277 F CB 1.614 40.660 39.000 0.076 0.000 1.136 277 F HN 0.546 nan 8.300 nan 0.000 0.452 278 A N 5.887 128.137 122.820 -0.950 0.000 2.371 278 A HA 0.799 5.121 4.320 0.004 0.000 0.311 278 A C -1.442 175.705 177.584 -0.729 0.000 1.068 278 A CA -0.377 51.230 52.037 -0.717 0.000 0.744 278 A CB 1.285 19.574 19.000 -1.185 0.000 1.239 278 A HN 1.218 nan 8.150 nan 0.000 0.435 279 V N -0.526 119.263 119.914 -0.208 0.000 3.074 279 V HA 1.031 5.153 4.120 0.004 0.000 0.314 279 V C -0.710 175.510 176.094 0.210 0.000 1.117 279 V CA -1.085 61.137 62.300 -0.131 0.000 1.014 279 V CB 1.284 33.092 31.823 -0.025 0.000 1.057 279 V HN 1.536 nan 8.190 nan 0.000 0.438 280 F N -0.460 119.521 119.950 0.052 0.000 2.719 280 F HA 0.933 5.462 4.527 0.004 0.000 0.309 280 F C -0.618 175.217 175.800 0.058 0.000 1.138 280 F CA -0.235 57.866 58.000 0.168 0.000 0.943 280 F CB 1.169 40.350 39.000 0.302 0.000 1.304 280 F HN 0.963 nan 8.300 nan 0.000 0.445 281 S N 1.057 116.966 115.700 0.349 0.000 2.550 281 S HA 1.017 5.489 4.470 0.004 0.000 0.270 281 S C -1.185 173.624 174.600 0.349 0.000 1.145 281 S CA -0.222 58.111 58.200 0.223 0.000 0.852 281 S CB 1.597 64.854 63.200 0.095 0.000 1.119 281 S HN 2.283 nan 8.310 nan 0.000 0.465 282 A N 1.004 124.025 122.820 0.337 0.000 2.586 282 A HA 0.852 5.174 4.320 0.004 0.000 0.291 282 A C -1.634 176.225 177.584 0.458 0.000 1.062 282 A CA -0.866 51.416 52.037 0.409 0.000 0.666 282 A CB 1.506 20.840 19.000 0.557 0.000 1.281 282 A HN 1.009 nan 8.150 nan 0.000 0.421 283 K N 0.510 121.157 120.400 0.412 0.000 2.468 283 K HA 0.558 4.880 4.320 0.004 0.000 0.252 283 K C -0.968 175.716 176.600 0.140 0.000 0.932 283 K CA -0.608 55.861 56.287 0.304 0.000 0.794 283 K CB 1.158 33.752 32.500 0.158 0.000 1.241 283 K HN 1.101 nan 8.250 nan 0.000 0.428 284 H N 2.000 121.001 119.070 -0.115 0.000 2.562 284 H HA 0.570 5.128 4.556 0.004 0.000 0.352 284 H C -0.380 174.862 175.328 -0.142 0.000 1.125 284 H CA 0.171 55.967 56.048 -0.420 0.000 1.379 284 H CB 0.686 29.834 29.762 -1.022 0.000 1.464 284 H HN 0.882 nan 8.280 nan 0.000 0.563 285 N N 0.000 118.763 118.700 0.106 0.000 1.763 285 N HA 0.000 4.742 4.740 0.004 0.000 0.220 285 N CA 0.000 53.112 53.050 0.104 0.000 0.885 285 N CB 0.000 38.540 38.487 0.089 0.000 1.341 285 N HN 0.000 nan 8.380 nan 0.000 0.667