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 2a2j_1_B DATA FIRST_RESID 24 DATA SEQUENCE PEKDGXGDLD FDWLDDGWLT LLRRWLNDAQ RAGVSEPNAM VLATVADGKP DATA SEQUENCE VTRSVLCKIL DESGVAFFTS YTSAKGEQLA VTPYASATFP WYQLGRQAHV DATA SEQUENCE QGPVSKVSTE EIFTYWSMRP RGAQLGAWAS QQSRPVGSRA QLDNQLAEVT DATA SEQUENCE RRFADQDQIP VPPGWGGYRI APEIVEFWQG RENRMHNRIR VANGRLERLQ DATA SEQUENCE PGS 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 24 P HA 0.000 nan 4.420 nan 0.000 0.216 24 P C 0.000 177.302 177.300 0.003 0.000 1.155 24 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 24 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 25 E N 1.802 122.006 120.200 0.008 0.000 2.340 25 E HA -0.282 4.062 4.350 -0.009 0.000 0.246 25 E C 1.621 178.225 176.600 0.006 0.000 1.077 25 E CA 2.007 58.412 56.400 0.009 0.000 1.060 25 E CB -0.563 29.146 29.700 0.015 0.000 0.935 25 E HN 0.535 nan 8.360 nan 0.000 0.495 26 K N 0.232 120.638 120.400 0.010 0.000 2.147 26 K HA -0.148 4.166 4.320 -0.009 0.000 0.205 26 K C 1.352 177.945 176.600 -0.010 0.000 1.049 26 K CA 1.449 57.745 56.287 0.014 0.000 0.936 26 K CB -0.143 32.381 32.500 0.041 0.000 0.722 26 K HN 0.287 nan 8.250 nan 0.000 0.446 27 D N -0.699 119.682 120.400 -0.032 0.000 2.363 27 D HA 0.103 4.738 4.640 -0.009 0.000 0.214 27 D C 0.769 177.043 176.300 -0.044 0.000 1.093 27 D CA 0.287 54.248 54.000 -0.066 0.000 0.837 27 D CB 0.039 40.761 40.800 -0.131 0.000 0.948 27 D HN 0.163 nan 8.370 nan 0.000 0.507 31 D N 0.632 121.044 120.400 0.020 0.000 2.425 31 D HA 0.256 4.890 4.640 -0.009 0.000 0.247 31 D C 0.607 176.502 176.300 -0.675 0.000 1.147 31 D CA 0.049 53.908 54.000 -0.234 0.000 0.879 31 D CB 1.956 42.640 40.800 -0.194 0.000 1.179 31 D HN 0.426 nan 8.370 nan 0.000 0.456 32 L N 2.312 122.891 121.223 -1.074 0.000 2.453 32 L HA 0.228 4.562 4.340 -0.009 0.000 0.272 32 L C -0.128 176.102 176.870 -1.065 0.000 1.182 32 L CA 0.789 54.533 54.840 -1.827 0.000 0.858 32 L CB 0.556 42.024 42.059 -0.985 0.000 1.120 32 L HN 0.201 nan 8.230 nan 0.000 0.474 33 D N 2.275 122.032 120.400 -1.072 0.000 2.643 33 D HA 0.210 4.844 4.640 -0.009 0.000 0.283 33 D C 0.666 176.790 176.300 -0.292 0.000 1.242 33 D CA -0.409 53.252 54.000 -0.563 0.000 0.863 33 D CB 1.143 41.763 40.800 -0.301 0.000 1.382 33 D HN 0.386 nan 8.370 nan 0.000 0.444 34 F N 0.902 120.831 119.950 -0.036 0.000 2.192 34 F HA -0.174 4.347 4.527 -0.010 0.000 0.301 34 F C 2.229 178.071 175.800 0.070 0.000 1.079 34 F CA 1.479 59.488 58.000 0.016 0.000 1.303 34 F CB -0.573 38.440 39.000 0.022 0.000 1.024 34 F HN 0.395 nan 8.300 nan 0.000 0.494 35 D N -1.167 119.406 120.400 0.288 0.000 2.264 35 D HA -0.237 4.397 4.640 -0.009 0.000 0.208 35 D C 1.682 178.156 176.300 0.290 0.000 0.966 35 D CA 0.813 54.965 54.000 0.255 0.000 0.864 35 D CB -1.056 39.875 40.800 0.218 0.000 0.933 35 D HN 0.304 nan 8.370 nan 0.000 0.499 36 W N 0.598 121.884 121.300 -0.022 0.000 2.468 36 W HA 0.052 4.707 4.660 -0.009 0.000 0.262 36 W C 1.773 178.208 176.519 -0.139 0.000 1.241 36 W CA 0.014 57.313 57.345 -0.077 0.000 1.232 36 W CB -0.400 29.003 29.460 -0.097 0.000 1.124 36 W HN 0.029 nan 8.180 nan 0.000 0.597 37 L N 0.272 121.570 121.223 0.125 0.000 2.592 37 L HA 0.001 4.335 4.340 -0.009 0.000 0.227 37 L C 1.306 178.203 176.870 0.045 0.000 1.127 37 L CA 0.939 55.796 54.840 0.028 0.000 0.884 37 L CB -1.183 40.917 42.059 0.067 0.000 1.065 37 L HN -0.081 nan 8.230 nan 0.000 0.457 38 D N 0.920 121.356 120.400 0.060 0.000 2.170 38 D HA -0.213 4.421 4.640 -0.009 0.000 0.193 38 D C 0.841 177.146 176.300 0.008 0.000 1.004 38 D CA 1.507 55.531 54.000 0.039 0.000 0.860 38 D CB 0.164 40.985 40.800 0.035 0.000 0.931 38 D HN 0.397 nan 8.370 nan 0.000 0.448 39 D N 0.088 120.475 120.400 -0.021 0.000 2.434 39 D HA 0.341 4.975 4.640 -0.009 0.000 0.232 39 D C 1.078 177.337 176.300 -0.068 0.000 1.166 39 D CA 0.306 54.280 54.000 -0.044 0.000 0.830 39 D CB 0.304 41.068 40.800 -0.061 0.000 0.960 39 D HN 0.198 nan 8.370 nan 0.000 0.497 40 G N 1.606 110.385 108.800 -0.036 0.000 2.730 40 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.686 40 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.686 40 G C 0.741 175.609 174.900 -0.053 0.000 1.343 40 G CA -0.348 44.732 45.100 -0.033 0.000 0.826 40 G HN 0.211 nan 8.290 nan 0.000 0.582 41 W N 0.645 121.987 121.300 0.071 0.000 2.363 41 W HA -0.011 4.645 4.660 -0.007 0.000 0.296 41 W C 1.905 178.522 176.519 0.163 0.000 1.212 41 W CA 1.307 58.753 57.345 0.168 0.000 1.260 41 W CB -0.884 28.748 29.460 0.287 0.000 1.131 41 W HN 0.574 nan 8.180 nan 0.000 0.530 42 L N 1.435 121.958 121.223 -1.165 0.000 2.042 42 L HA -0.197 4.137 4.340 -0.009 0.000 0.210 42 L C 2.538 179.195 176.870 -0.354 0.000 1.076 42 L CA 2.445 56.659 54.840 -1.043 0.000 0.749 42 L CB -0.749 40.678 42.059 -1.052 0.000 0.893 42 L HN -0.021 nan 8.230 nan 0.000 0.432 43 T N -0.187 114.200 114.554 -0.279 0.000 2.904 43 T HA -0.149 4.195 4.350 -0.009 0.000 0.267 43 T C 1.643 176.280 174.700 -0.106 0.000 1.059 43 T CA 1.037 63.043 62.100 -0.156 0.000 1.137 43 T CB -0.041 68.744 68.868 -0.138 0.000 0.879 43 T HN 0.158 nan 8.240 nan 0.000 0.467 44 L N 0.912 122.053 121.223 -0.137 0.000 2.068 44 L HA 0.183 4.517 4.340 -0.009 0.000 0.204 44 L C 2.091 178.914 176.870 -0.078 0.000 1.076 44 L CA 1.254 55.954 54.840 -0.233 0.000 0.753 44 L CB -0.816 40.881 42.059 -0.603 0.000 0.910 44 L HN 0.108 nan 8.230 nan 0.000 0.439 45 L N -0.055 121.291 121.223 0.204 0.000 2.043 45 L HA -0.242 4.092 4.340 -0.009 0.000 0.212 45 L C 2.716 179.694 176.870 0.180 0.000 1.075 45 L CA 1.833 56.875 54.840 0.337 0.000 0.752 45 L CB -0.684 41.630 42.059 0.426 0.000 0.891 45 L HN 0.268 nan 8.230 nan 0.000 0.432 46 R N -1.317 119.234 120.500 0.085 0.000 2.081 46 R HA -0.201 4.133 4.340 -0.009 0.000 0.235 46 R C 2.364 178.693 176.300 0.049 0.000 1.131 46 R CA 1.415 57.545 56.100 0.049 0.000 0.960 46 R CB -0.314 29.989 30.300 0.005 0.000 0.856 46 R HN 0.234 nan 8.270 nan 0.000 0.436 47 R N 0.228 120.765 120.500 0.062 0.000 2.073 47 R HA -0.162 4.172 4.340 -0.009 0.000 0.234 47 R C 1.586 177.973 176.300 0.145 0.000 1.134 47 R CA 1.633 57.783 56.100 0.084 0.000 0.952 47 R CB -0.704 29.648 30.300 0.088 0.000 0.850 47 R HN 0.210 nan 8.270 nan 0.000 0.433 48 W N 0.300 121.524 121.300 -0.126 0.000 2.358 48 W HA -0.039 4.616 4.660 -0.009 0.000 0.303 48 W C 2.018 178.140 176.519 -0.662 0.000 1.208 48 W CA 0.834 57.995 57.345 -0.308 0.000 1.274 48 W CB -1.012 28.388 29.460 -0.101 0.000 1.138 48 W HN 0.182 nan 8.180 nan 0.000 0.515 49 L N 0.953 122.059 121.223 -0.195 0.000 2.012 49 L HA -0.251 4.083 4.340 -0.009 0.000 0.210 49 L C 2.351 179.121 176.870 -0.168 0.000 1.073 49 L CA 2.027 56.757 54.840 -0.184 0.000 0.748 49 L CB -1.092 40.987 42.059 0.033 0.000 0.891 49 L HN 0.018 nan 8.230 nan 0.000 0.431 50 N N -0.567 118.076 118.700 -0.096 0.000 2.166 50 N HA -0.206 4.528 4.740 -0.009 0.000 0.186 50 N C 1.345 176.773 175.510 -0.137 0.000 1.019 50 N CA 1.616 54.618 53.050 -0.080 0.000 0.856 50 N CB -0.077 38.385 38.487 -0.042 0.000 0.993 50 N HN 0.407 nan 8.380 nan 0.000 0.426 51 D N 0.630 120.910 120.400 -0.199 0.000 2.178 51 D HA -0.074 4.560 4.640 -0.009 0.000 0.201 51 D C 1.770 177.895 176.300 -0.291 0.000 0.980 51 D CA 0.867 54.722 54.000 -0.240 0.000 0.842 51 D CB -0.271 40.341 40.800 -0.314 0.000 0.948 51 D HN 0.363 nan 8.370 nan 0.000 0.472 52 A N 0.689 123.251 122.820 -0.430 0.000 1.898 52 A HA -0.222 4.092 4.320 -0.009 0.000 0.216 52 A C 2.178 179.662 177.584 -0.168 0.000 1.181 52 A CA 1.665 53.446 52.037 -0.428 0.000 0.620 52 A CB -0.565 17.982 19.000 -0.755 0.000 0.819 52 A HN 0.117 nan 8.150 nan 0.000 0.442 53 Q N 0.051 119.783 119.800 -0.114 0.000 2.002 53 Q HA -0.210 4.124 4.340 -0.009 0.000 0.204 53 Q C 2.231 178.203 176.000 -0.047 0.000 0.988 53 Q CA 2.399 58.178 55.803 -0.041 0.000 0.843 53 Q CB -0.363 28.364 28.738 -0.019 0.000 0.908 53 Q HN 0.633 nan 8.270 nan 0.000 0.420 54 R N -0.765 119.694 120.500 -0.069 0.000 2.127 54 R HA -0.113 4.221 4.340 -0.009 0.000 0.238 54 R C 1.650 177.919 176.300 -0.053 0.000 1.134 54 R CA 1.387 57.454 56.100 -0.056 0.000 0.975 54 R CB -0.390 29.869 30.300 -0.067 0.000 0.865 54 R HN 0.321 nan 8.270 nan 0.000 0.447 55 A N -0.489 122.289 122.820 -0.069 0.000 2.208 55 A HA 0.207 4.522 4.320 -0.009 0.000 0.209 55 A C 1.437 179.007 177.584 -0.024 0.000 1.161 55 A CA 0.733 52.737 52.037 -0.054 0.000 0.782 55 A CB -0.188 18.765 19.000 -0.079 0.000 0.816 55 A HN 0.600 nan 8.150 nan 0.000 0.477 56 G N -1.370 107.421 108.800 -0.015 0.000 2.159 56 G HA2 -0.213 3.742 3.960 -0.009 0.000 0.256 56 G HA3 -0.213 3.742 3.960 -0.009 0.000 0.256 56 G C 0.255 175.171 174.900 0.027 0.000 0.977 56 G CA 0.084 45.188 45.100 0.008 0.000 0.652 56 G HN 0.798 nan 8.290 nan 0.000 0.531 57 V N 1.861 121.793 119.914 0.031 0.000 2.584 57 V HA 0.246 4.361 4.120 -0.009 0.000 0.303 57 V C 1.270 177.419 176.094 0.091 0.000 1.035 57 V CA 0.965 63.310 62.300 0.075 0.000 1.172 57 V CB 0.937 32.822 31.823 0.105 0.000 0.896 57 V HN 0.525 nan 8.190 nan 0.000 0.486 58 S N 5.567 121.322 115.700 0.091 0.000 2.549 58 S HA 0.174 4.638 4.470 -0.009 0.000 0.279 58 S C 0.410 175.075 174.600 0.109 0.000 1.321 58 S CA -0.568 57.683 58.200 0.084 0.000 1.054 58 S CB 0.371 63.611 63.200 0.068 0.000 0.899 58 S HN 0.851 nan 8.310 nan 0.000 0.497 59 E N 0.656 120.921 120.200 0.108 0.000 2.210 59 E HA -0.162 4.182 4.350 -0.009 0.000 0.201 59 E C -1.878 174.845 176.600 0.205 0.000 1.339 59 E CA 0.339 56.817 56.400 0.130 0.000 0.699 59 E CB -1.488 28.269 29.700 0.096 0.000 1.126 59 E HN 0.541 nan 8.360 nan 0.000 0.355 60 P HA -0.232 nan 4.420 nan 0.000 0.216 60 P C 0.926 178.556 177.300 0.550 0.000 1.150 60 P CA 1.932 65.265 63.100 0.388 0.000 0.843 60 P CB -0.198 31.630 31.700 0.212 0.000 0.787 61 N N -0.980 117.956 118.700 0.394 0.000 2.383 61 N HA 0.211 4.946 4.740 -0.009 0.000 0.192 61 N C 0.501 176.251 175.510 0.400 0.000 1.141 61 N CA -0.378 52.956 53.050 0.474 0.000 0.851 61 N CB -0.013 38.687 38.487 0.355 0.000 0.976 61 N HN -0.008 nan 8.380 nan 0.000 0.465 62 A N 1.503 124.461 122.820 0.230 0.000 2.371 62 A HA 0.527 4.841 4.320 -0.009 0.000 0.257 62 A C 0.137 177.607 177.584 -0.191 0.000 1.089 62 A CA -0.537 51.516 52.037 0.026 0.000 0.794 62 A CB 0.267 19.271 19.000 0.006 0.000 1.029 62 A HN 0.503 nan 8.150 nan 0.000 0.488 63 M N 1.069 120.441 119.600 -0.380 0.000 2.484 63 M HA 0.613 5.087 4.480 -0.009 0.000 0.289 63 M C -1.540 174.498 176.300 -0.436 0.000 1.206 63 M CA -0.817 54.097 55.300 -0.643 0.000 0.892 63 M CB 1.795 33.716 32.600 -1.131 0.000 1.712 63 M HN 0.171 nan 8.290 nan 0.000 0.462 64 V N 3.401 123.087 119.914 -0.380 0.000 2.427 64 V HA 0.251 4.365 4.120 -0.009 0.000 0.268 64 V C -0.318 175.593 176.094 -0.306 0.000 1.046 64 V CA -0.470 61.659 62.300 -0.285 0.000 0.970 64 V CB 0.830 32.530 31.823 -0.205 0.000 1.001 64 V HN 0.740 nan 8.190 nan 0.000 0.476 65 L N 6.075 127.105 121.223 -0.321 0.000 2.264 65 L HA 0.791 5.125 4.340 -0.009 0.000 0.289 65 L C 0.318 177.044 176.870 -0.240 0.000 1.044 65 L CA 0.184 54.822 54.840 -0.336 0.000 0.807 65 L CB 0.966 42.722 42.059 -0.504 0.000 1.192 65 L HN 0.693 nan 8.230 nan 0.000 0.425 66 A N 3.521 126.226 122.820 -0.193 0.000 2.317 66 A HA 0.801 5.116 4.320 -0.009 0.000 0.327 66 A C -0.029 177.481 177.584 -0.123 0.000 1.178 66 A CA 0.055 52.004 52.037 -0.146 0.000 0.817 66 A CB 0.758 19.682 19.000 -0.127 0.000 1.189 66 A HN 0.812 nan 8.150 nan 0.000 0.489 67 T N -1.478 113.012 114.554 -0.108 0.000 2.883 67 T HA 0.759 5.103 4.350 -0.009 0.000 0.284 67 T C -0.573 174.089 174.700 -0.063 0.000 1.041 67 T CA -0.728 61.322 62.100 -0.084 0.000 1.007 67 T CB 1.166 69.974 68.868 -0.099 0.000 1.220 67 T HN 0.638 nan 8.240 nan 0.000 0.552 68 V N 0.380 120.267 119.914 -0.046 0.000 2.604 68 V HA 0.797 4.911 4.120 -0.009 0.000 0.305 68 V C -0.290 175.785 176.094 -0.033 0.000 1.043 68 V CA -0.951 61.327 62.300 -0.036 0.000 0.888 68 V CB 1.407 33.218 31.823 -0.021 0.000 0.995 68 V HN 1.327 nan 8.190 nan 0.000 0.429 69 A N 2.557 125.358 122.820 -0.031 0.000 2.466 69 A HA 0.648 4.963 4.320 -0.009 0.000 0.291 69 A C -0.148 177.422 177.584 -0.023 0.000 1.234 69 A CA -0.377 51.644 52.037 -0.026 0.000 0.752 69 A CB 0.231 19.214 19.000 -0.028 0.000 1.153 69 A HN 0.877 nan 8.150 nan 0.000 0.458 70 D N 1.841 122.230 120.400 -0.018 0.000 2.699 70 D HA -0.194 4.441 4.640 -0.009 0.000 0.239 70 D C 1.220 177.508 176.300 -0.020 0.000 1.136 70 D CA 2.605 56.595 54.000 -0.017 0.000 0.668 70 D CB -1.072 39.719 40.800 -0.015 0.000 1.060 70 D HN 1.983 nan 8.370 nan 0.000 0.429 71 G N -0.406 108.381 108.800 -0.022 0.000 2.179 71 G HA2 -0.355 3.599 3.960 -0.009 0.000 0.260 71 G HA3 -0.355 3.599 3.960 -0.009 0.000 0.260 71 G C 0.265 175.146 174.900 -0.031 0.000 0.977 71 G CA 0.787 45.872 45.100 -0.026 0.000 0.641 71 G HN 0.478 nan 8.290 nan 0.000 0.533 72 K N 1.231 121.613 120.400 -0.031 0.000 2.292 72 K HA 0.516 4.831 4.320 -0.009 0.000 0.257 72 K C -2.558 174.018 176.600 -0.040 0.000 0.940 72 K CA -2.145 54.121 56.287 -0.034 0.000 0.811 72 K CB 2.469 34.950 32.500 -0.031 0.000 1.120 72 K HN -0.016 nan 8.250 nan 0.000 0.428 73 P HA 0.076 nan 4.420 nan 0.000 0.269 73 P C -0.839 176.427 177.300 -0.056 0.000 1.215 73 P CA -0.383 62.684 63.100 -0.056 0.000 0.780 73 P CB 0.676 32.338 31.700 -0.063 0.000 0.898 74 V N 1.390 121.264 119.914 -0.065 0.000 2.733 74 V HA 0.493 4.608 4.120 -0.009 0.000 0.306 74 V C -0.007 176.036 176.094 -0.085 0.000 1.084 74 V CA -0.541 61.719 62.300 -0.067 0.000 0.905 74 V CB 2.117 33.904 31.823 -0.059 0.000 1.010 74 V HN 0.748 nan 8.190 nan 0.000 0.424 75 T N 2.346 116.849 114.554 -0.086 0.000 2.887 75 T HA 0.996 5.340 4.350 -0.009 0.000 0.288 75 T C -0.743 173.895 174.700 -0.104 0.000 1.021 75 T CA -0.870 61.166 62.100 -0.107 0.000 1.000 75 T CB 2.657 71.465 68.868 -0.101 0.000 1.034 75 T HN 0.991 nan 8.240 nan 0.000 0.467 76 R N 0.063 120.483 120.500 -0.133 0.000 2.765 76 R HA 0.421 4.756 4.340 -0.009 0.000 0.277 76 R C -1.770 174.429 176.300 -0.168 0.000 1.028 76 R CA -0.686 55.341 56.100 -0.122 0.000 0.860 76 R CB 0.392 30.633 30.300 -0.099 0.000 1.270 76 R HN 0.637 nan 8.270 nan 0.000 0.484 77 S N 0.278 115.892 115.700 -0.144 0.000 2.562 77 S HA 0.624 5.089 4.470 -0.009 0.000 0.275 77 S C 0.368 174.861 174.600 -0.178 0.000 1.281 77 S CA -0.311 57.785 58.200 -0.172 0.000 1.045 77 S CB 1.237 64.364 63.200 -0.122 0.000 0.962 77 S HN 0.625 nan 8.310 nan 0.000 0.503 78 V N 0.594 120.362 119.914 -0.244 0.000 3.102 78 V HA 0.665 4.779 4.120 -0.009 0.000 0.312 78 V C -1.011 175.020 176.094 -0.106 0.000 1.135 78 V CA -1.164 61.013 62.300 -0.205 0.000 1.022 78 V CB 1.428 32.964 31.823 -0.479 0.000 1.056 78 V HN 0.756 nan 8.190 nan 0.000 0.436 79 L N 2.212 123.460 121.223 0.041 0.000 2.272 79 L HA 0.450 4.784 4.340 -0.009 0.000 0.289 79 L C 0.138 177.119 176.870 0.184 0.000 1.032 79 L CA -0.380 54.529 54.840 0.114 0.000 0.810 79 L CB 1.377 43.536 42.059 0.167 0.000 1.205 79 L HN 0.992 nan 8.230 nan 0.000 0.422 80 C N 5.095 124.508 119.300 0.190 0.000 2.619 80 C HA 0.107 4.561 4.460 -0.009 0.000 0.389 80 C C 1.516 176.667 174.990 0.268 0.000 1.314 80 C CA -0.358 58.815 59.018 0.259 0.000 1.678 80 C CB -0.621 27.357 27.740 0.396 0.000 2.398 80 C HN 0.788 nan 8.230 nan 0.000 0.582 81 K N 4.427 124.967 120.400 0.234 0.000 2.370 81 K HA 0.308 4.623 4.320 -0.009 0.000 0.194 81 K C 0.008 176.696 176.600 0.148 0.000 1.070 81 K CA 0.726 57.154 56.287 0.235 0.000 0.998 81 K CB 0.343 33.038 32.500 0.325 0.000 0.911 81 K HN 0.717 nan 8.250 nan 0.000 0.533 82 I N 1.537 122.152 120.570 0.076 0.000 2.466 82 I HA 0.305 4.470 4.170 -0.009 0.000 0.289 82 I C -0.773 175.429 176.117 0.143 0.000 1.026 82 I CA -0.612 60.734 61.300 0.077 0.000 1.078 82 I CB 2.255 40.231 38.000 -0.040 0.000 1.249 82 I HN -0.220 nan 8.210 nan 0.000 0.429 83 L N 6.885 128.211 121.223 0.171 0.000 2.345 83 L HA 0.486 4.821 4.340 -0.009 0.000 0.274 83 L C -1.381 175.577 176.870 0.146 0.000 0.999 83 L CA -0.093 54.865 54.840 0.197 0.000 0.849 83 L CB 0.905 43.083 42.059 0.198 0.000 1.220 83 L HN 0.799 nan 8.230 nan 0.000 0.422 84 D N 1.059 121.558 120.400 0.164 0.000 2.958 84 D HA 0.192 4.826 4.640 -0.009 0.000 0.306 84 D C 0.487 176.871 176.300 0.140 0.000 1.226 84 D CA -0.474 53.581 54.000 0.093 0.000 1.032 84 D CB 0.642 41.492 40.800 0.083 0.000 1.400 84 D HN 0.169 nan 8.370 nan 0.000 0.587 85 E N -0.428 119.824 120.200 0.086 0.000 2.153 85 E HA -0.076 4.269 4.350 -0.009 0.000 0.194 85 E C 1.669 178.466 176.600 0.327 0.000 0.988 85 E CA 1.807 58.305 56.400 0.162 0.000 0.811 85 E CB -0.236 29.513 29.700 0.081 0.000 0.746 85 E HN 0.442 nan 8.360 nan 0.000 0.466 86 S N -1.024 114.809 115.700 0.221 0.000 2.603 86 S HA 0.326 4.790 4.470 -0.009 0.000 0.220 86 S C 1.007 175.720 174.600 0.189 0.000 0.967 86 S CA 0.249 58.556 58.200 0.179 0.000 0.920 86 S CB 0.068 63.330 63.200 0.104 0.000 0.773 86 S HN 0.349 nan 8.310 nan 0.000 0.529 87 G N 0.403 109.384 108.800 0.301 0.000 2.297 87 G HA2 0.094 4.048 3.960 -0.009 0.000 0.209 87 G HA3 0.094 4.048 3.960 -0.009 0.000 0.209 87 G C -0.687 174.364 174.900 0.252 0.000 1.267 87 G CA -0.397 44.865 45.100 0.269 0.000 1.127 87 G HN 1.413 nan 8.290 nan 0.000 0.498 88 V N -2.176 117.849 119.914 0.185 0.000 2.459 88 V HA 0.962 5.077 4.120 -0.009 0.000 0.295 88 V C 0.329 176.502 176.094 0.132 0.000 1.029 88 V CA 0.201 62.624 62.300 0.206 0.000 0.874 88 V CB 0.945 32.933 31.823 0.275 0.000 0.985 88 V HN 2.540 nan 8.190 nan 0.000 0.438 89 A N 5.204 128.070 122.820 0.077 0.000 2.386 89 A HA 1.028 5.342 4.320 -0.009 0.000 0.311 89 A C -0.865 176.665 177.584 -0.091 0.000 1.068 89 A CA -0.640 51.327 52.037 -0.116 0.000 0.743 89 A CB 1.513 20.344 19.000 -0.282 0.000 1.258 89 A HN 1.745 nan 8.150 nan 0.000 0.429 90 F N -0.802 118.950 119.950 -0.330 0.000 2.629 90 F HA 0.915 5.436 4.527 -0.010 0.000 0.316 90 F C -1.525 173.945 175.800 -0.549 0.000 1.081 90 F CA -1.693 56.146 58.000 -0.268 0.000 0.954 90 F CB 1.209 40.148 39.000 -0.102 0.000 1.337 90 F HN 0.353 nan 8.300 nan 0.000 0.474 91 F N 0.190 120.133 119.950 -0.010 0.000 2.532 91 F HA 0.760 5.282 4.527 -0.008 0.000 0.321 91 F C 0.234 175.908 175.800 -0.210 0.000 1.089 91 F CA -0.576 57.214 58.000 -0.350 0.000 0.926 91 F CB 2.362 41.126 39.000 -0.394 0.000 1.168 91 F HN 0.882 nan 8.300 nan 0.000 0.459 92 T N 0.259 114.591 114.554 -0.370 0.000 2.770 92 T HA 0.277 4.621 4.350 -0.009 0.000 0.323 92 T C -1.399 173.032 174.700 -0.448 0.000 1.683 92 T CA -0.701 61.299 62.100 -0.167 0.000 1.024 92 T CB 1.332 70.303 68.868 0.172 0.000 1.557 92 T HN 0.626 nan 8.240 nan 0.000 0.494 93 S N 1.654 117.279 115.700 -0.125 0.000 2.510 93 S HA 0.277 4.742 4.470 -0.009 0.000 0.279 93 S C 0.822 175.418 174.600 -0.006 0.000 1.284 93 S CA -0.254 57.892 58.200 -0.089 0.000 1.059 93 S CB -0.072 63.172 63.200 0.073 0.000 0.901 93 S HN 0.594 nan 8.310 nan 0.000 0.491 94 Y N 3.176 123.474 120.300 -0.003 0.000 2.465 94 Y HA -0.067 4.478 4.550 -0.009 0.000 0.289 94 Y C 2.696 178.631 175.900 0.059 0.000 1.150 94 Y CA 1.442 59.570 58.100 0.046 0.000 1.293 94 Y CB -1.151 37.297 38.460 -0.020 0.000 0.977 94 Y HN 0.846 nan 8.280 nan 0.000 0.556 95 T N -2.944 111.716 114.554 0.176 0.000 3.144 95 T HA 0.145 4.490 4.350 -0.009 0.000 0.249 95 T C 0.716 175.472 174.700 0.094 0.000 1.089 95 T CA 0.081 62.252 62.100 0.118 0.000 0.989 95 T CB -0.646 68.271 68.868 0.082 0.000 0.992 95 T HN 0.186 nan 8.240 nan 0.000 0.540 96 S N 0.542 116.305 115.700 0.105 0.000 2.614 96 S HA 0.661 5.126 4.470 -0.009 0.000 0.265 96 S C 1.884 176.519 174.600 0.058 0.000 1.303 96 S CA -0.385 57.863 58.200 0.079 0.000 1.000 96 S CB 0.893 64.146 63.200 0.088 0.000 0.935 96 S HN 0.378 nan 8.310 nan 0.000 0.551 97 A N 1.946 124.786 122.820 0.034 0.000 1.903 97 A HA -0.237 4.078 4.320 -0.009 0.000 0.219 97 A C 2.201 179.784 177.584 -0.002 0.000 1.191 97 A CA 2.178 54.222 52.037 0.013 0.000 0.638 97 A CB -1.161 17.839 19.000 0.001 0.000 0.823 97 A HN 1.005 nan 8.150 nan 0.000 0.451 98 K N -0.667 119.731 120.400 -0.004 0.000 2.057 98 K HA -0.079 4.235 4.320 -0.009 0.000 0.207 98 K C 1.973 178.533 176.600 -0.066 0.000 1.049 98 K CA 1.779 58.041 56.287 -0.042 0.000 0.931 98 K CB -0.902 31.570 32.500 -0.046 0.000 0.714 98 K HN 0.293 nan 8.250 nan 0.000 0.440 99 G N 1.523 110.342 108.800 0.033 0.000 2.418 99 G HA2 -0.312 3.642 3.960 -0.009 0.000 0.217 99 G HA3 -0.312 3.642 3.960 -0.009 0.000 0.217 99 G C 1.455 176.378 174.900 0.038 0.000 1.158 99 G CA 0.926 46.087 45.100 0.103 0.000 0.771 99 G HN 0.636 nan 8.290 nan 0.000 0.545 100 E N 0.176 120.394 120.200 0.029 0.000 2.072 100 E HA -0.161 4.183 4.350 -0.009 0.000 0.191 100 E C 2.494 179.080 176.600 -0.024 0.000 0.985 100 E CA 1.100 57.505 56.400 0.008 0.000 0.801 100 E CB -0.160 29.548 29.700 0.013 0.000 0.750 100 E HN 0.572 nan 8.360 nan 0.000 0.452 101 Q N 0.218 119.994 119.800 -0.040 0.000 2.096 101 Q HA -0.149 4.185 4.340 -0.009 0.000 0.204 101 Q C 2.364 178.315 176.000 -0.082 0.000 0.982 101 Q CA 1.517 57.287 55.803 -0.055 0.000 0.850 101 Q CB -0.094 28.609 28.738 -0.059 0.000 0.901 101 Q HN 0.363 nan 8.270 nan 0.000 0.422 102 L N -0.094 121.043 121.223 -0.144 0.000 2.291 102 L HA -0.098 4.236 4.340 -0.009 0.000 0.214 102 L C 2.334 179.131 176.870 -0.122 0.000 1.120 102 L CA 0.546 55.267 54.840 -0.198 0.000 0.799 102 L CB -0.413 41.363 42.059 -0.473 0.000 0.925 102 L HN 0.216 nan 8.230 nan 0.000 0.446 103 A N -0.274 122.503 122.820 -0.072 0.000 1.872 103 A HA -0.097 4.218 4.320 -0.009 0.000 0.214 103 A C 2.291 179.849 177.584 -0.042 0.000 1.187 103 A CA 1.384 53.394 52.037 -0.046 0.000 0.614 103 A CB -0.625 18.357 19.000 -0.029 0.000 0.826 103 A HN 0.150 nan 8.150 nan 0.000 0.442 104 V N -0.195 119.700 119.914 -0.032 0.000 2.358 104 V HA -0.076 4.039 4.120 -0.009 0.000 0.246 104 V C 0.758 176.851 176.094 -0.001 0.000 1.047 104 V CA 1.879 64.169 62.300 -0.016 0.000 1.035 104 V CB -0.664 31.152 31.823 -0.012 0.000 0.658 104 V HN 0.528 nan 8.190 nan 0.000 0.452 105 T N 1.661 116.213 114.554 -0.003 0.000 3.133 105 T HA 0.288 4.632 4.350 -0.009 0.000 0.368 105 T C -2.690 172.018 174.700 0.014 0.000 1.190 105 T CA -0.732 61.404 62.100 0.060 0.000 1.282 105 T CB 1.694 70.606 68.868 0.073 0.000 1.042 105 T HN 0.201 nan 8.240 nan 0.000 0.536 106 P HA 0.333 nan 4.420 nan 0.000 0.220 106 P C -1.259 175.637 177.300 -0.673 0.000 1.806 106 P CA -0.314 62.594 63.100 -0.320 0.000 0.976 106 P CB -0.553 30.950 31.700 -0.329 0.000 1.952 107 Y N 0.309 120.573 120.300 -0.059 0.000 2.492 107 Y HA 0.694 5.241 4.550 -0.004 0.000 0.346 107 Y C 0.169 176.026 175.900 -0.071 0.000 0.997 107 Y CA -1.124 56.942 58.100 -0.057 0.000 1.025 107 Y CB 2.077 40.505 38.460 -0.054 0.000 1.263 107 Y HN 0.160 nan 8.280 nan 0.000 0.454 108 A N 1.201 124.061 122.820 0.067 0.000 2.515 108 A HA 0.839 5.153 4.320 -0.009 0.000 0.296 108 A C -1.063 176.510 177.584 -0.018 0.000 1.094 108 A CA -0.719 51.315 52.037 -0.005 0.000 0.718 108 A CB 1.914 20.895 19.000 -0.032 0.000 1.307 108 A HN 0.613 nan 8.150 nan 0.000 0.408 109 S N -0.299 115.361 115.700 -0.067 0.000 2.542 109 S HA 0.844 5.308 4.470 -0.009 0.000 0.293 109 S C -0.594 173.925 174.600 -0.136 0.000 1.089 109 S CA 0.177 58.324 58.200 -0.089 0.000 0.961 109 S CB 1.573 64.712 63.200 -0.101 0.000 1.062 109 S HN 2.247 nan 8.310 nan 0.000 0.483 110 A N 2.433 125.167 122.820 -0.144 0.000 2.475 110 A HA 0.806 5.121 4.320 -0.009 0.000 0.301 110 A C -0.675 176.786 177.584 -0.205 0.000 1.059 110 A CA -0.680 51.219 52.037 -0.230 0.000 0.710 110 A CB 1.879 20.697 19.000 -0.303 0.000 1.288 110 A HN 0.722 nan 8.150 nan 0.000 0.408 111 T N 1.665 116.053 114.554 -0.278 0.000 2.841 111 T HA 0.507 4.852 4.350 -0.009 0.000 0.285 111 T C -1.076 173.350 174.700 -0.456 0.000 0.991 111 T CA 0.025 62.017 62.100 -0.180 0.000 0.966 111 T CB 0.230 69.100 68.868 0.004 0.000 0.962 111 T HN 0.341 nan 8.240 nan 0.000 0.438 112 F N 5.521 125.193 119.950 -0.464 0.000 2.434 112 F HA 0.300 4.822 4.527 -0.010 0.000 0.358 112 F C -1.661 173.575 175.800 -0.940 0.000 1.136 112 F CA -2.248 55.240 58.000 -0.854 0.000 1.157 112 F CB 0.847 38.978 39.000 -1.448 0.000 1.167 112 F HN 0.248 nan 8.300 nan 0.000 0.539 113 P HA 0.021 nan 4.420 nan 0.000 0.232 113 P C -0.575 176.284 177.300 -0.735 0.000 1.814 113 P CA -0.321 62.332 63.100 -0.746 0.000 1.085 113 P CB -0.006 31.181 31.700 -0.855 0.000 1.901 114 W N 2.397 123.595 121.300 -0.170 0.000 1.564 114 W HA 0.148 4.802 4.660 -0.009 0.000 0.448 114 W C 0.871 177.391 176.519 0.001 0.000 0.601 114 W CA -0.427 56.868 57.345 -0.082 0.000 2.326 114 W CB -1.468 28.001 29.460 0.016 0.000 1.355 114 W HN 0.441 nan 8.180 nan 0.000 0.382 115 Y N 0.419 120.846 120.300 0.213 0.000 2.151 115 Y HA -0.360 4.184 4.550 -0.010 0.000 0.284 115 Y C 2.591 178.578 175.900 0.145 0.000 1.166 115 Y CA 1.420 59.612 58.100 0.153 0.000 1.163 115 Y CB -0.395 38.116 38.460 0.085 0.000 0.974 115 Y HN 0.154 nan 8.280 nan 0.000 0.511 116 Q N 0.157 120.119 119.800 0.270 0.000 2.234 116 Q HA -0.209 4.125 4.340 -0.009 0.000 0.206 116 Q C 1.203 177.273 176.000 0.116 0.000 0.980 116 Q CA 1.201 57.102 55.803 0.162 0.000 0.869 116 Q CB -0.041 28.770 28.738 0.121 0.000 0.912 116 Q HN 0.410 nan 8.270 nan 0.000 0.436 117 L N -0.715 120.583 121.223 0.124 0.000 2.693 117 L HA 0.287 4.621 4.340 -0.009 0.000 0.235 117 L C 0.856 177.769 176.870 0.073 0.000 1.127 117 L CA 0.956 55.817 54.840 0.035 0.000 0.914 117 L CB 0.366 42.377 42.059 -0.080 0.000 1.193 117 L HN 0.278 nan 8.230 nan 0.000 0.502 118 G N 0.989 109.909 108.800 0.201 0.000 2.323 118 G HA2 -0.318 3.636 3.960 -0.009 0.000 0.292 118 G HA3 -0.318 3.636 3.960 -0.009 0.000 0.292 118 G C 0.458 175.579 174.900 0.368 0.000 1.040 118 G CA 0.336 45.611 45.100 0.291 0.000 0.942 118 G HN 0.373 nan 8.290 nan 0.000 0.506 119 R N -0.965 119.804 120.500 0.449 0.000 2.795 119 R HA 0.706 5.040 4.340 -0.009 0.000 0.275 119 R C -0.275 176.431 176.300 0.677 0.000 0.981 119 R CA -0.766 55.651 56.100 0.529 0.000 0.917 119 R CB 1.609 31.971 30.300 0.102 0.000 1.202 119 R HN 0.376 nan 8.270 nan 0.000 0.469 120 Q N 0.258 120.500 119.800 0.737 0.000 2.389 120 Q HA 0.687 5.021 4.340 -0.009 0.000 0.277 120 Q C -1.611 174.526 176.000 0.229 0.000 1.082 120 Q CA -0.951 55.018 55.803 0.277 0.000 0.810 120 Q CB 2.861 31.568 28.738 -0.051 0.000 1.374 120 Q HN 0.657 nan 8.270 nan 0.000 0.422 121 A N 1.740 124.530 122.820 -0.051 0.000 2.356 121 A HA 0.699 5.013 4.320 -0.009 0.000 0.310 121 A C -1.617 175.812 177.584 -0.258 0.000 1.075 121 A CA -0.510 51.406 52.037 -0.203 0.000 0.746 121 A CB 0.564 19.533 19.000 -0.053 0.000 1.221 121 A HN 0.799 nan 8.150 nan 0.000 0.443 122 H N -0.078 118.936 119.070 -0.094 0.000 2.499 122 H HA 0.689 5.239 4.556 -0.009 0.000 0.340 122 H C -0.854 174.389 175.328 -0.142 0.000 1.148 122 H CA -1.066 54.917 56.048 -0.109 0.000 1.215 122 H CB 2.145 31.845 29.762 -0.105 0.000 1.529 122 H HN 0.366 nan 8.280 nan 0.000 0.510 123 V N 3.116 123.033 119.914 0.005 0.000 2.567 123 V HA 0.200 4.315 4.120 -0.009 0.000 0.298 123 V C -0.699 175.355 176.094 -0.067 0.000 1.047 123 V CA -0.787 61.468 62.300 -0.074 0.000 0.880 123 V CB 1.429 33.223 31.823 -0.048 0.000 1.009 123 V HN 0.811 nan 8.190 nan 0.000 0.429 124 Q N 3.417 123.172 119.800 -0.077 0.000 2.413 124 Q HA 0.950 5.284 4.340 -0.009 0.000 0.276 124 Q C -0.272 175.711 176.000 -0.029 0.000 1.099 124 Q CA -0.766 55.009 55.803 -0.048 0.000 0.814 124 Q CB 3.403 32.114 28.738 -0.044 0.000 1.379 124 Q HN 0.966 nan 8.270 nan 0.000 0.436 125 G N 0.921 109.740 108.800 0.031 0.000 2.316 125 G HA2 0.329 4.284 3.960 -0.009 0.000 0.296 125 G HA3 0.329 4.284 3.960 -0.009 0.000 0.296 125 G C -3.238 171.736 174.900 0.124 0.000 1.399 125 G CA -0.823 44.322 45.100 0.074 0.000 0.833 125 G HN 0.523 nan 8.290 nan 0.000 0.565 126 P HA 0.440 nan 4.420 nan 0.000 0.272 126 P C -0.502 176.696 177.300 -0.169 0.000 1.230 126 P CA -0.194 62.778 63.100 -0.214 0.000 0.788 126 P CB 1.565 33.151 31.700 -0.191 0.000 0.949 127 V N 1.993 121.757 119.914 -0.250 0.000 2.407 127 V HA 0.305 4.419 4.120 -0.009 0.000 0.291 127 V C 0.415 176.449 176.094 -0.099 0.000 1.018 127 V CA -0.293 61.932 62.300 -0.125 0.000 0.842 127 V CB 1.398 33.152 31.823 -0.115 0.000 0.996 127 V HN 0.733 nan 8.190 nan 0.000 0.426 128 S N 4.415 120.079 115.700 -0.060 0.000 2.621 128 S HA 0.651 5.115 4.470 -0.009 0.000 0.302 128 S C -0.510 174.047 174.600 -0.073 0.000 1.093 128 S CA -1.106 57.056 58.200 -0.065 0.000 1.017 128 S CB 1.707 64.865 63.200 -0.071 0.000 1.077 128 S HN 0.561 nan 8.310 nan 0.000 0.517 129 K N 1.133 121.452 120.400 -0.134 0.000 2.295 129 K HA 0.322 4.637 4.320 -0.009 0.000 0.270 129 K C 0.440 176.917 176.600 -0.205 0.000 1.011 129 K CA -0.557 55.572 56.287 -0.263 0.000 0.953 129 K CB 0.707 33.029 32.500 -0.296 0.000 0.956 129 K HN 0.626 nan 8.250 nan 0.000 0.477 130 V N -0.517 119.236 119.914 -0.267 0.000 3.133 130 V HA 0.172 4.286 4.120 -0.009 0.000 0.305 130 V C 0.519 176.585 176.094 -0.048 0.000 1.084 130 V CA -0.712 61.496 62.300 -0.153 0.000 1.089 130 V CB 1.303 33.003 31.823 -0.204 0.000 1.073 130 V HN 0.893 nan 8.190 nan 0.000 0.477 131 S N 1.105 116.815 115.700 0.017 0.000 2.624 131 S HA 0.156 4.620 4.470 -0.009 0.000 0.263 131 S C 0.948 175.617 174.600 0.115 0.000 1.287 131 S CA 0.415 58.647 58.200 0.055 0.000 0.990 131 S CB 0.834 64.072 63.200 0.063 0.000 0.950 131 S HN 0.926 nan 8.310 nan 0.000 0.561 132 T N 0.206 114.826 114.554 0.109 0.000 2.995 132 T HA -0.017 4.327 4.350 -0.009 0.000 0.269 132 T C 1.632 176.445 174.700 0.188 0.000 1.091 132 T CA 1.343 63.528 62.100 0.142 0.000 1.128 132 T CB -0.456 68.467 68.868 0.092 0.000 0.891 132 T HN 0.735 nan 8.240 nan 0.000 0.492 133 E N 1.729 122.025 120.200 0.161 0.000 2.015 133 E HA -0.063 4.282 4.350 -0.009 0.000 0.191 133 E C 2.134 178.906 176.600 0.285 0.000 0.991 133 E CA 1.484 57.992 56.400 0.178 0.000 0.802 133 E CB -0.163 29.612 29.700 0.125 0.000 0.759 133 E HN 0.493 nan 8.360 nan 0.000 0.447 134 E N -0.164 120.209 120.200 0.289 0.000 2.150 134 E HA -0.120 4.225 4.350 -0.009 0.000 0.193 134 E C 2.255 179.173 176.600 0.530 0.000 0.985 134 E CA 0.872 57.521 56.400 0.415 0.000 0.814 134 E CB -0.115 29.794 29.700 0.348 0.000 0.752 134 E HN 0.356 nan 8.360 nan 0.000 0.466 135 I N 0.468 121.314 120.570 0.460 0.000 2.179 135 I HA -0.267 3.898 4.170 -0.009 0.000 0.242 135 I C 2.296 178.683 176.117 0.451 0.000 1.088 135 I CA 0.962 62.562 61.300 0.500 0.000 1.357 135 I CB -0.292 37.949 38.000 0.401 0.000 1.051 135 I HN 0.062 nan 8.210 nan 0.000 0.409 136 F N 1.903 122.009 119.950 0.260 0.000 2.091 136 F HA -0.320 4.202 4.527 -0.010 0.000 0.299 136 F C 2.622 178.543 175.800 0.202 0.000 1.103 136 F CA 2.409 60.539 58.000 0.216 0.000 1.228 136 F CB -0.566 38.516 39.000 0.137 0.000 0.984 136 F HN 0.008 nan 8.300 nan 0.000 0.477 137 T N -0.958 113.785 114.554 0.315 0.000 2.708 137 T HA -0.253 4.091 4.350 -0.009 0.000 0.266 137 T C 1.653 176.266 174.700 -0.146 0.000 1.037 137 T CA 1.994 64.150 62.100 0.093 0.000 1.146 137 T CB -0.776 68.168 68.868 0.127 0.000 0.865 137 T HN 0.348 nan 8.240 nan 0.000 0.435 138 Y N -0.315 119.970 120.300 -0.025 0.000 2.365 138 Y HA 0.080 4.625 4.550 -0.009 0.000 0.293 138 Y C 2.356 178.134 175.900 -0.203 0.000 1.119 138 Y CA 0.072 58.066 58.100 -0.177 0.000 1.203 138 Y CB -0.153 38.031 38.460 -0.459 0.000 1.026 138 Y HN 0.306 nan 8.280 nan 0.000 0.549 139 W N 0.714 121.908 121.300 -0.177 0.000 2.338 139 W HA -0.226 4.428 4.660 -0.010 0.000 0.304 139 W C 1.635 177.922 176.519 -0.387 0.000 1.212 139 W CA 2.056 59.190 57.345 -0.351 0.000 1.264 139 W CB -0.375 28.855 29.460 -0.384 0.000 1.142 139 W HN -0.016 nan 8.180 nan 0.000 0.512 140 S N 0.979 116.433 115.700 -0.410 0.000 2.428 140 S HA -0.145 4.320 4.470 -0.009 0.000 0.230 140 S C 1.724 176.081 174.600 -0.404 0.000 1.014 140 S CA 1.435 59.353 58.200 -0.470 0.000 0.957 140 S CB -0.393 62.551 63.200 -0.426 0.000 0.784 140 S HN 0.277 nan 8.310 nan 0.000 0.499 141 M N 0.742 120.129 119.600 -0.354 0.000 2.476 141 M HA 0.044 4.518 4.480 -0.009 0.000 0.262 141 M C 0.399 176.528 176.300 -0.285 0.000 1.079 141 M CA 0.607 55.739 55.300 -0.280 0.000 1.104 141 M CB -0.039 32.408 32.600 -0.255 0.000 1.409 141 M HN 0.051 nan 8.290 nan 0.000 0.467 142 R N 1.183 121.432 120.500 -0.419 0.000 2.537 142 R HA 0.160 4.494 4.340 -0.009 0.000 0.280 142 R C -2.337 173.729 176.300 -0.389 0.000 1.058 142 R CA -1.464 54.379 56.100 -0.429 0.000 1.057 142 R CB -0.405 29.477 30.300 -0.696 0.000 0.973 142 R HN -0.042 nan 8.270 nan 0.000 0.438 143 P HA 0.031 nan 4.420 nan 0.000 0.272 143 P C 0.148 177.300 177.300 -0.247 0.000 1.230 143 P CA -0.424 62.545 63.100 -0.217 0.000 0.788 143 P CB 0.622 32.238 31.700 -0.140 0.000 0.949 144 R N 1.460 121.843 120.500 -0.195 0.000 2.103 144 R HA -0.158 4.177 4.340 -0.009 0.000 0.242 144 R C 2.138 178.345 176.300 -0.155 0.000 1.142 144 R CA 2.301 58.288 56.100 -0.188 0.000 0.960 144 R CB -1.306 28.918 30.300 -0.127 0.000 0.858 144 R HN 0.678 nan 8.270 nan 0.000 0.439 145 G N -0.174 108.558 108.800 -0.114 0.000 2.440 145 G HA2 -0.304 3.650 3.960 -0.009 0.000 0.218 145 G HA3 -0.304 3.650 3.960 -0.009 0.000 0.218 145 G C 1.491 176.346 174.900 -0.075 0.000 1.154 145 G CA 0.822 45.881 45.100 -0.070 0.000 0.767 145 G HN 0.511 nan 8.290 nan 0.000 0.552 146 A N -0.110 122.632 122.820 -0.130 0.000 2.067 146 A HA 0.085 4.400 4.320 -0.009 0.000 0.217 146 A C 2.292 179.749 177.584 -0.213 0.000 1.156 146 A CA 1.500 53.455 52.037 -0.137 0.000 0.683 146 A CB -0.194 18.706 19.000 -0.167 0.000 0.808 146 A HN 0.468 nan 8.150 nan 0.000 0.455 147 Q N -0.677 118.921 119.800 -0.336 0.000 2.187 147 Q HA 0.058 4.393 4.340 -0.009 0.000 0.199 147 Q C 1.830 177.916 176.000 0.144 0.000 0.957 147 Q CA 0.944 56.510 55.803 -0.395 0.000 0.857 147 Q CB -0.149 28.245 28.738 -0.574 0.000 0.929 147 Q HN 0.636 nan 8.270 nan 0.000 0.453 148 L N -0.374 120.886 121.223 0.062 0.000 2.131 148 L HA -0.012 4.322 4.340 -0.009 0.000 0.206 148 L C 2.332 179.322 176.870 0.200 0.000 1.087 148 L CA 0.895 55.832 54.840 0.163 0.000 0.767 148 L CB -0.495 41.610 42.059 0.077 0.000 0.917 148 L HN 0.277 nan 8.230 nan 0.000 0.441 149 G N -0.377 108.493 108.800 0.117 0.000 2.421 149 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.216 149 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.216 149 G C 1.746 176.739 174.900 0.156 0.000 1.171 149 G CA 0.827 45.995 45.100 0.112 0.000 0.775 149 G HN 0.450 nan 8.290 nan 0.000 0.543 150 A N -0.142 122.776 122.820 0.164 0.000 1.902 150 A HA -0.044 4.271 4.320 -0.009 0.000 0.217 150 A C 2.194 179.871 177.584 0.154 0.000 1.181 150 A CA 1.454 53.591 52.037 0.167 0.000 0.623 150 A CB -0.686 18.390 19.000 0.127 0.000 0.818 150 A HN 0.505 nan 8.150 nan 0.000 0.443 151 W N -0.373 121.003 121.300 0.127 0.000 2.425 151 W HA 0.069 4.723 4.660 -0.008 0.000 0.277 151 W C 2.582 179.179 176.519 0.129 0.000 1.231 151 W CA 1.219 58.646 57.345 0.137 0.000 1.248 151 W CB 0.045 29.639 29.460 0.224 0.000 1.117 151 W HN 0.383 nan 8.180 nan 0.000 0.568 152 A N -0.990 122.022 122.820 0.321 0.000 2.066 152 A HA -0.050 4.264 4.320 -0.009 0.000 0.218 152 A C 1.356 179.033 177.584 0.156 0.000 1.157 152 A CA 0.914 53.081 52.037 0.216 0.000 0.670 152 A CB -0.602 18.497 19.000 0.164 0.000 0.804 152 A HN -0.025 nan 8.150 nan 0.000 0.453 153 S N 0.982 116.767 115.700 0.143 0.000 2.416 153 S HA 0.247 4.711 4.470 -0.009 0.000 0.302 153 S C -0.148 174.507 174.600 0.092 0.000 1.120 153 S CA -0.387 57.878 58.200 0.108 0.000 1.067 153 S CB -0.222 63.044 63.200 0.111 0.000 1.057 153 S HN 0.524 nan 8.310 nan 0.000 0.518 154 Q N 4.061 123.912 119.800 0.085 0.000 2.441 154 Q HA 0.108 4.443 4.340 -0.009 0.000 0.234 154 Q C 1.455 177.489 176.000 0.058 0.000 1.078 154 Q CA -0.444 55.403 55.803 0.073 0.000 0.907 154 Q CB 0.915 29.699 28.738 0.076 0.000 1.269 154 Q HN 0.919 nan 8.270 nan 0.000 0.502 155 Q N 0.867 120.699 119.800 0.052 0.000 2.191 155 Q HA -0.387 3.948 4.340 -0.009 0.000 0.220 155 Q C 0.689 176.716 176.000 0.045 0.000 1.076 155 Q CA 2.747 58.578 55.803 0.048 0.000 0.945 155 Q CB -0.484 28.278 28.738 0.039 0.000 1.081 155 Q HN 0.458 nan 8.270 nan 0.000 0.460 156 S N -0.151 115.574 115.700 0.041 0.000 2.432 156 S HA 0.098 4.563 4.470 -0.009 0.000 0.203 156 S C -0.032 174.588 174.600 0.034 0.000 0.987 156 S CA 0.029 58.250 58.200 0.035 0.000 0.908 156 S CB -0.086 63.133 63.200 0.032 0.000 0.883 156 S HN 0.515 nan 8.310 nan 0.000 0.577 157 R N 2.638 123.159 120.500 0.034 0.000 4.048 157 R HA -0.144 4.190 4.340 -0.009 0.000 0.110 157 R C -2.715 173.603 176.300 0.031 0.000 0.432 157 R CA -0.216 55.904 56.100 0.033 0.000 0.770 157 R CB -0.430 29.893 30.300 0.038 0.000 1.125 157 R HN 0.140 nan 8.270 nan 0.000 0.220 158 P HA 0.040 nan 4.420 nan 0.000 0.270 158 P C -0.914 176.401 177.300 0.025 0.000 1.223 158 P CA -0.239 62.875 63.100 0.023 0.000 0.785 158 P CB 0.671 32.383 31.700 0.019 0.000 0.923 159 V N 0.130 120.058 119.914 0.024 0.000 2.531 159 V HA 0.581 4.695 4.120 -0.009 0.000 0.301 159 V C 1.089 177.195 176.094 0.020 0.000 1.034 159 V CA -0.131 62.183 62.300 0.024 0.000 0.865 159 V CB 1.357 33.196 31.823 0.027 0.000 0.995 159 V HN 0.777 nan 8.190 nan 0.000 0.424 160 G N 2.624 111.435 108.800 0.018 0.000 2.743 160 G HA2 0.341 4.295 3.960 -0.009 0.000 0.206 160 G HA3 0.341 4.295 3.960 -0.009 0.000 0.206 160 G C 0.431 175.340 174.900 0.015 0.000 1.115 160 G CA 0.774 45.883 45.100 0.016 0.000 0.782 160 G HN 0.855 nan 8.290 nan 0.000 0.524 161 S N -1.197 114.514 115.700 0.017 0.000 2.627 161 S HA 0.557 5.021 4.470 -0.009 0.000 0.283 161 S C 0.470 175.082 174.600 0.020 0.000 1.127 161 S CA -0.671 57.539 58.200 0.017 0.000 0.863 161 S CB 2.578 65.787 63.200 0.015 0.000 1.121 161 S HN 0.068 nan 8.310 nan 0.000 0.479 162 R N 0.863 121.374 120.500 0.019 0.000 2.153 162 R HA 0.315 4.650 4.340 -0.009 0.000 0.218 162 R C 1.975 178.288 176.300 0.022 0.000 1.072 162 R CA 1.677 57.790 56.100 0.021 0.000 0.990 162 R CB -1.128 29.183 30.300 0.019 0.000 0.889 162 R HN 0.806 nan 8.270 nan 0.000 0.452 163 A N 0.442 123.274 122.820 0.019 0.000 1.969 163 A HA -0.174 4.141 4.320 -0.009 0.000 0.218 163 A C 2.091 179.688 177.584 0.022 0.000 1.169 163 A CA 1.379 53.428 52.037 0.019 0.000 0.635 163 A CB -0.578 18.432 19.000 0.016 0.000 0.810 163 A HN 0.580 nan 8.150 nan 0.000 0.445 164 Q N -0.370 119.443 119.800 0.023 0.000 2.124 164 Q HA -0.110 4.224 4.340 -0.009 0.000 0.202 164 Q C 1.892 177.911 176.000 0.032 0.000 0.977 164 Q CA 1.228 57.046 55.803 0.026 0.000 0.850 164 Q CB -0.198 28.555 28.738 0.026 0.000 0.901 164 Q HN 0.704 nan 8.270 nan 0.000 0.429 165 L N 0.541 121.784 121.223 0.034 0.000 2.141 165 L HA -0.193 4.142 4.340 -0.009 0.000 0.209 165 L C 1.763 178.659 176.870 0.043 0.000 1.094 165 L CA 0.981 55.846 54.840 0.042 0.000 0.763 165 L CB -0.345 41.739 42.059 0.041 0.000 0.908 165 L HN 0.226 nan 8.230 nan 0.000 0.437 166 D N 0.090 120.511 120.400 0.035 0.000 2.117 166 D HA -0.150 4.484 4.640 -0.009 0.000 0.198 166 D C 1.852 178.171 176.300 0.032 0.000 0.982 166 D CA 1.232 55.252 54.000 0.032 0.000 0.828 166 D CB -0.283 40.532 40.800 0.025 0.000 0.967 166 D HN 0.374 nan 8.370 nan 0.000 0.464 167 N N 0.059 118.776 118.700 0.029 0.000 2.331 167 N HA -0.079 4.655 4.740 -0.009 0.000 0.180 167 N C 1.678 177.208 175.510 0.033 0.000 1.019 167 N CA 0.325 53.390 53.050 0.026 0.000 0.881 167 N CB 0.100 38.600 38.487 0.021 0.000 0.972 167 N HN 0.233 nan 8.380 nan 0.000 0.435 168 Q N 0.290 120.116 119.800 0.044 0.000 2.119 168 Q HA -0.080 4.255 4.340 -0.009 0.000 0.201 168 Q C 1.905 177.949 176.000 0.074 0.000 0.972 168 Q CA 0.802 56.642 55.803 0.060 0.000 0.847 168 Q CB 0.053 28.833 28.738 0.070 0.000 0.903 168 Q HN 0.305 nan 8.270 nan 0.000 0.433 169 L N 0.165 121.428 121.223 0.067 0.000 2.131 169 L HA 0.032 4.366 4.340 -0.009 0.000 0.206 169 L C 2.056 178.960 176.870 0.058 0.000 1.087 169 L CA 1.670 56.555 54.840 0.074 0.000 0.767 169 L CB -0.567 41.531 42.059 0.065 0.000 0.917 169 L HN 0.063 nan 8.230 nan 0.000 0.441 170 A N -0.726 122.118 122.820 0.039 0.000 1.898 170 A HA -0.217 4.097 4.320 -0.009 0.000 0.216 170 A C 2.301 179.893 177.584 0.013 0.000 1.181 170 A CA 1.580 53.631 52.037 0.024 0.000 0.620 170 A CB -0.718 18.292 19.000 0.017 0.000 0.819 170 A HN 0.594 nan 8.150 nan 0.000 0.442 171 E N 0.139 120.346 120.200 0.013 0.000 2.058 171 E HA -0.157 4.188 4.350 -0.009 0.000 0.194 171 E C 1.878 178.458 176.600 -0.033 0.000 0.997 171 E CA 1.804 58.197 56.400 -0.012 0.000 0.801 171 E CB -0.167 29.532 29.700 -0.001 0.000 0.746 171 E HN 0.306 nan 8.360 nan 0.000 0.450 172 V N 0.940 120.865 119.914 0.018 0.000 2.548 172 V HA -0.185 3.929 4.120 -0.009 0.000 0.249 172 V C 2.389 178.519 176.094 0.060 0.000 1.055 172 V CA 1.979 64.300 62.300 0.035 0.000 1.065 172 V CB -0.515 31.422 31.823 0.190 0.000 0.681 172 V HN 0.357 nan 8.190 nan 0.000 0.462 173 T N -0.148 114.442 114.554 0.061 0.000 2.708 173 T HA -0.235 4.109 4.350 -0.009 0.000 0.266 173 T C 2.021 176.733 174.700 0.020 0.000 1.037 173 T CA 1.988 64.123 62.100 0.059 0.000 1.146 173 T CB -0.208 68.685 68.868 0.041 0.000 0.865 173 T HN 0.462 nan 8.240 nan 0.000 0.435 174 R N 0.856 121.344 120.500 -0.020 0.000 2.066 174 R HA 0.023 4.357 4.340 -0.009 0.000 0.232 174 R C 2.606 178.842 176.300 -0.107 0.000 1.131 174 R CA 1.025 57.098 56.100 -0.045 0.000 0.955 174 R CB -0.201 30.074 30.300 -0.043 0.000 0.851 174 R HN 0.063 nan 8.270 nan 0.000 0.432 175 R N -0.079 120.304 120.500 -0.195 0.000 2.117 175 R HA -0.166 4.169 4.340 -0.009 0.000 0.243 175 R C 0.995 176.987 176.300 -0.514 0.000 1.143 175 R CA 1.709 57.574 56.100 -0.392 0.000 0.968 175 R CB -0.214 29.759 30.300 -0.544 0.000 0.863 175 R HN 0.355 nan 8.270 nan 0.000 0.444 176 F N -0.794 119.075 119.950 -0.135 0.000 2.639 176 F HA 0.262 4.784 4.527 -0.009 0.000 0.302 176 F C 1.883 177.624 175.800 -0.097 0.000 1.097 176 F CA -0.026 57.885 58.000 -0.148 0.000 1.294 176 F CB 0.305 39.184 39.000 -0.203 0.000 1.027 176 F HN 0.009 nan 8.300 nan 0.000 0.550 177 A N 0.033 122.888 122.820 0.058 0.000 2.042 177 A HA -0.237 4.077 4.320 -0.009 0.000 0.222 177 A C 1.601 179.201 177.584 0.027 0.000 1.167 177 A CA 2.271 54.326 52.037 0.030 0.000 0.649 177 A CB -0.398 18.602 19.000 0.001 0.000 0.809 177 A HN 0.248 nan 8.150 nan 0.000 0.457 178 D N -1.227 119.191 120.400 0.030 0.000 2.398 178 D HA 0.085 4.719 4.640 -0.009 0.000 0.210 178 D C 0.280 176.599 176.300 0.033 0.000 1.094 178 D CA 0.149 54.162 54.000 0.021 0.000 0.839 178 D CB 0.149 40.954 40.800 0.009 0.000 0.963 178 D HN 0.275 nan 8.370 nan 0.000 0.506 179 Q N 1.790 121.627 119.800 0.061 0.000 2.349 179 Q HA 0.040 4.375 4.340 -0.009 0.000 0.254 179 Q C 0.726 176.725 176.000 -0.002 0.000 0.980 179 Q CA -0.108 55.724 55.803 0.048 0.000 0.924 179 Q CB 1.545 30.343 28.738 0.101 0.000 1.209 179 Q HN 0.274 nan 8.270 nan 0.000 0.445 180 D N 1.997 122.392 120.400 -0.008 0.000 2.144 180 D HA -0.193 4.441 4.640 -0.009 0.000 0.199 180 D C 0.150 176.419 176.300 -0.052 0.000 0.984 180 D CA 1.053 55.038 54.000 -0.026 0.000 0.834 180 D CB 0.405 41.196 40.800 -0.015 0.000 0.955 180 D HN 0.351 nan 8.370 nan 0.000 0.465 181 Q N 0.518 120.292 119.800 -0.044 0.000 2.456 181 Q HA 0.365 4.699 4.340 -0.009 0.000 0.252 181 Q C -0.681 175.281 176.000 -0.064 0.000 1.042 181 Q CA -0.458 55.316 55.803 -0.047 0.000 0.766 181 Q CB 0.959 29.700 28.738 0.005 0.000 1.196 181 Q HN 0.213 nan 8.270 nan 0.000 0.504 182 I N 5.663 126.151 120.570 -0.135 0.000 2.588 182 I HA 0.166 4.331 4.170 -0.009 0.000 0.283 182 I C -1.886 174.267 176.117 0.060 0.000 1.119 182 I CA -1.652 59.489 61.300 -0.265 0.000 1.419 182 I CB 0.540 38.271 38.000 -0.449 0.000 1.394 182 I HN 0.373 nan 8.210 nan 0.000 0.562 183 P HA 0.127 nan 4.420 nan 0.000 0.277 183 P C -0.556 176.705 177.300 -0.064 0.000 1.240 183 P CA -0.401 62.746 63.100 0.078 0.000 0.798 183 P CB 0.579 32.358 31.700 0.131 0.000 0.979 184 V N 3.821 123.421 119.914 -0.524 0.000 2.557 184 V HA 0.010 4.124 4.120 -0.009 0.000 0.301 184 V C -1.765 173.923 176.094 -0.676 0.000 1.026 184 V CA -0.593 61.000 62.300 -1.178 0.000 1.137 184 V CB -0.784 30.679 31.823 -0.600 0.000 0.917 184 V HN 0.610 nan 8.190 nan 0.000 0.484 185 P HA 0.149 nan 4.420 nan 0.000 0.269 185 P C -1.796 175.191 177.300 -0.521 0.000 1.215 185 P CA -1.325 61.078 63.100 -1.163 0.000 0.780 185 P CB 0.002 30.776 31.700 -1.545 0.000 0.898 186 P HA -0.097 nan 4.420 nan 0.000 0.218 186 P C 1.167 178.420 177.300 -0.078 0.000 1.149 186 P CA 1.676 64.696 63.100 -0.132 0.000 0.817 186 P CB -0.265 31.393 31.700 -0.069 0.000 0.785 187 G N -2.551 106.179 108.800 -0.115 0.000 3.088 187 G HA2 0.001 3.955 3.960 -0.009 0.000 0.217 187 G HA3 0.001 3.955 3.960 -0.009 0.000 0.217 187 G C -0.462 174.366 174.900 -0.120 0.000 1.159 187 G CA -0.301 44.785 45.100 -0.024 0.000 0.760 187 G HN 0.187 nan 8.290 nan 0.000 0.550 188 W N 1.085 122.142 121.300 -0.405 0.000 2.361 188 W HA 0.598 5.253 4.660 -0.008 0.000 0.309 188 W C 0.468 176.634 176.519 -0.589 0.000 1.122 188 W CA 0.348 57.404 57.345 -0.481 0.000 1.208 188 W CB 1.470 30.669 29.460 -0.434 0.000 1.246 188 W HN 0.150 nan 8.180 nan 0.000 0.490 189 G N 2.193 110.229 108.800 -1.273 0.000 2.694 189 G HA2 0.613 4.568 3.960 -0.009 0.000 0.246 189 G HA3 0.613 4.568 3.960 -0.009 0.000 0.246 189 G C -1.009 173.313 174.900 -0.965 0.000 1.205 189 G CA -0.180 44.320 45.100 -1.000 0.000 0.891 189 G HN 0.817 nan 8.290 nan 0.000 0.515 190 G N -1.880 106.444 108.800 -0.793 0.000 2.694 190 G HA2 0.647 4.601 3.960 -0.009 0.000 0.290 190 G HA3 0.647 4.601 3.960 -0.009 0.000 0.290 190 G C -2.280 171.962 174.900 -1.096 0.000 1.386 190 G CA -0.576 43.849 45.100 -1.126 0.000 0.872 190 G HN 0.479 nan 8.290 nan 0.000 0.475 191 Y N -0.709 118.934 120.300 -1.096 0.000 2.524 191 Y HA 0.706 5.251 4.550 -0.009 0.000 0.347 191 Y C 0.263 175.692 175.900 -0.785 0.000 1.005 191 Y CA -0.919 56.657 58.100 -0.874 0.000 1.025 191 Y CB 2.750 40.631 38.460 -0.964 0.000 1.275 191 Y HN 0.630 nan 8.280 nan 0.000 0.460 192 R N 3.424 123.795 120.500 -0.216 0.000 2.513 192 R HA 0.657 4.991 4.340 -0.009 0.000 0.301 192 R C -1.895 174.397 176.300 -0.012 0.000 0.968 192 R CA -0.478 55.552 56.100 -0.116 0.000 0.872 192 R CB 0.950 31.179 30.300 -0.118 0.000 1.177 192 R HN 0.789 nan 8.270 nan 0.000 0.444 193 I N 4.272 124.869 120.570 0.045 0.000 2.312 193 I HA 0.300 4.464 4.170 -0.009 0.000 0.291 193 I C 0.595 176.718 176.117 0.010 0.000 1.031 193 I CA -0.635 60.685 61.300 0.034 0.000 1.293 193 I CB 1.586 39.617 38.000 0.051 0.000 1.403 193 I HN 0.719 nan 8.210 nan 0.000 0.484 194 A N 9.269 132.083 122.820 -0.010 0.000 2.407 194 A HA 0.437 4.751 4.320 -0.009 0.000 0.248 194 A C -2.101 175.437 177.584 -0.077 0.000 1.082 194 A CA -1.184 50.844 52.037 -0.015 0.000 0.785 194 A CB -0.206 18.792 19.000 -0.004 0.000 1.020 194 A HN 0.541 nan 8.150 nan 0.000 0.489 195 P HA 0.122 nan 4.420 nan 0.000 0.218 195 P C 0.199 177.321 177.300 -0.295 0.000 1.793 195 P CA 0.036 62.895 63.100 -0.401 0.000 0.941 195 P CB 0.129 31.271 31.700 -0.930 0.000 1.919 196 E N 1.125 121.235 120.200 -0.150 0.000 2.208 196 E HA -0.016 4.328 4.350 -0.009 0.000 0.193 196 E C 0.124 176.665 176.600 -0.098 0.000 0.988 196 E CA 0.700 57.047 56.400 -0.088 0.000 0.828 196 E CB 0.059 29.746 29.700 -0.022 0.000 0.763 196 E HN 0.321 nan 8.360 nan 0.000 0.478 197 I N 1.220 121.715 120.570 -0.125 0.000 2.571 197 I HA 0.286 4.450 4.170 -0.009 0.000 0.289 197 I C -1.350 174.671 176.117 -0.161 0.000 1.115 197 I CA -1.130 60.106 61.300 -0.106 0.000 1.045 197 I CB 2.453 40.420 38.000 -0.055 0.000 1.238 197 I HN -0.228 nan 8.210 nan 0.000 0.424 198 V N 4.894 124.706 119.914 -0.170 0.000 2.483 198 V HA 0.411 4.526 4.120 -0.009 0.000 0.297 198 V C -0.422 175.580 176.094 -0.154 0.000 1.027 198 V CA -0.563 61.596 62.300 -0.236 0.000 0.855 198 V CB 1.988 33.599 31.823 -0.353 0.000 0.995 198 V HN 0.780 nan 8.190 nan 0.000 0.424 199 E N 3.695 123.781 120.200 -0.189 0.000 2.199 199 E HA 0.612 4.956 4.350 -0.009 0.000 0.269 199 E C -1.773 174.624 176.600 -0.339 0.000 0.899 199 E CA -0.625 55.726 56.400 -0.081 0.000 0.772 199 E CB 1.491 31.278 29.700 0.145 0.000 1.155 199 E HN 0.503 nan 8.360 nan 0.000 0.408 200 F N 3.782 123.745 119.950 0.022 0.000 2.415 200 F HA 0.372 4.894 4.527 -0.009 0.000 0.348 200 F C -0.585 175.335 175.800 0.201 0.000 1.119 200 F CA -0.609 57.383 58.000 -0.014 0.000 1.069 200 F CB 0.875 39.698 39.000 -0.296 0.000 1.124 200 F HN 0.455 nan 8.300 nan 0.000 0.472 201 W N 6.081 127.546 121.300 0.274 0.000 2.538 201 W HA 0.449 5.103 4.660 -0.010 0.000 0.322 201 W C -1.243 175.487 176.519 0.352 0.000 1.028 201 W CA -0.683 56.804 57.345 0.236 0.000 1.228 201 W CB 1.122 30.649 29.460 0.111 0.000 1.356 201 W HN 0.417 nan 8.180 nan 0.000 0.452 202 Q N 5.661 125.342 119.800 -0.199 0.000 2.363 202 Q HA 0.427 4.761 4.340 -0.009 0.000 0.265 202 Q C 0.312 175.784 176.000 -0.881 0.000 1.032 202 Q CA -0.542 55.050 55.803 -0.351 0.000 0.746 202 Q CB 1.131 29.808 28.738 -0.101 0.000 1.237 202 Q HN 0.739 nan 8.270 nan 0.000 0.475 203 G N 3.183 111.213 108.800 -1.282 0.000 2.614 203 G HA2 0.252 4.207 3.960 -0.009 0.000 0.239 203 G HA3 0.252 4.207 3.960 -0.009 0.000 0.239 203 G C -0.461 174.293 174.900 -0.243 0.000 1.240 203 G CA -0.326 44.159 45.100 -1.024 0.000 0.842 203 G HN 0.538 nan 8.290 nan 0.000 0.584 204 R N 0.249 120.818 120.500 0.115 0.000 2.673 204 R HA 0.229 4.563 4.340 -0.009 0.000 0.281 204 R C 0.528 176.884 176.300 0.093 0.000 0.991 204 R CA -0.911 55.221 56.100 0.053 0.000 0.896 204 R CB 1.833 32.126 30.300 -0.012 0.000 1.201 204 R HN 0.541 nan 8.270 nan 0.000 0.457 205 E N 1.484 121.712 120.200 0.046 0.000 2.070 205 E HA -0.196 4.149 4.350 -0.009 0.000 0.197 205 E C 1.073 177.690 176.600 0.028 0.000 1.004 205 E CA 1.786 58.214 56.400 0.047 0.000 0.805 205 E CB 0.013 29.729 29.700 0.027 0.000 0.744 205 E HN 0.572 nan 8.360 nan 0.000 0.451 206 N N 0.859 119.554 118.700 -0.008 0.000 2.575 206 N HA -0.140 4.594 4.740 -0.009 0.000 0.192 206 N C 0.036 175.492 175.510 -0.090 0.000 1.200 206 N CA 0.343 53.371 53.050 -0.037 0.000 0.897 206 N CB 0.018 38.480 38.487 -0.041 0.000 0.990 206 N HN -0.070 nan 8.380 nan 0.000 0.449 207 R N -1.852 118.569 120.500 -0.132 0.000 4.016 207 R HA -0.149 4.186 4.340 -0.009 0.000 0.385 207 R C -0.359 175.558 176.300 -0.639 0.000 1.158 207 R CA 0.905 56.754 56.100 -0.419 0.000 1.117 207 R CB -2.418 27.752 30.300 -0.216 0.000 1.635 207 R HN 0.386 nan 8.270 nan 0.000 0.560 208 M N 1.922 121.310 119.600 -0.354 0.000 3.652 208 M HA 0.130 4.604 4.480 -0.009 0.000 0.208 208 M C 0.121 176.301 176.300 -0.199 0.000 1.307 208 M CA -0.035 55.119 55.300 -0.243 0.000 1.524 208 M CB -0.897 31.623 32.600 -0.134 0.000 1.067 208 M HN 0.089 nan 8.290 nan 0.000 0.590 209 H N 0.278 119.276 119.070 -0.120 0.000 2.948 209 H HA 0.027 4.578 4.556 -0.010 0.000 0.351 209 H C 0.071 175.253 175.328 -0.243 0.000 1.079 209 H CA 0.316 56.200 56.048 -0.273 0.000 1.407 209 H CB 0.423 29.994 29.762 -0.317 0.000 1.373 209 H HN 0.425 nan 8.280 nan 0.000 0.605 210 N N 2.204 120.783 118.700 -0.202 0.000 2.438 210 N HA 0.311 5.045 4.740 -0.009 0.000 0.282 210 N C -0.710 174.715 175.510 -0.142 0.000 1.037 210 N CA -0.615 52.319 53.050 -0.193 0.000 0.942 210 N CB 1.125 39.453 38.487 -0.264 0.000 1.136 210 N HN 0.418 nan 8.380 nan 0.000 0.481 211 R N 2.381 122.851 120.500 -0.050 0.000 2.515 211 R HA 0.482 4.817 4.340 -0.009 0.000 0.291 211 R C -1.273 175.061 176.300 0.056 0.000 1.046 211 R CA -0.568 55.578 56.100 0.078 0.000 0.914 211 R CB 1.556 31.963 30.300 0.178 0.000 1.191 211 R HN 0.458 nan 8.270 nan 0.000 0.435 212 I N 2.616 123.252 120.570 0.110 0.000 2.439 212 I HA 0.370 4.535 4.170 -0.009 0.000 0.285 212 I C -0.143 176.109 176.117 0.224 0.000 1.021 212 I CA -0.621 60.759 61.300 0.134 0.000 1.091 212 I CB 1.913 39.956 38.000 0.072 0.000 1.242 212 I HN 0.347 nan 8.210 nan 0.000 0.439 213 R N 5.932 126.547 120.500 0.192 0.000 2.428 213 R HA 0.751 5.085 4.340 -0.009 0.000 0.294 213 R C -1.510 174.889 176.300 0.166 0.000 1.000 213 R CA -0.428 55.768 56.100 0.161 0.000 0.960 213 R CB 1.496 31.866 30.300 0.118 0.000 1.076 213 R HN 0.432 nan 8.270 nan 0.000 0.475 214 V N 2.815 122.809 119.914 0.133 0.000 2.448 214 V HA 0.798 4.913 4.120 -0.009 0.000 0.295 214 V C -0.658 175.458 176.094 0.038 0.000 1.025 214 V CA -0.642 61.730 62.300 0.120 0.000 0.859 214 V CB 1.361 33.293 31.823 0.182 0.000 0.988 214 V HN 0.964 nan 8.190 nan 0.000 0.431 215 A N 3.726 126.573 122.820 0.044 0.000 2.518 215 A HA 0.652 4.966 4.320 -0.009 0.000 0.295 215 A C -0.065 177.538 177.584 0.031 0.000 1.052 215 A CA -0.594 51.453 52.037 0.017 0.000 0.824 215 A CB 0.561 19.569 19.000 0.014 0.000 1.325 215 A HN 1.218 nan 8.150 nan 0.000 0.394 216 N N 1.302 120.019 118.700 0.029 0.000 2.725 216 N HA -0.165 4.569 4.740 -0.009 0.000 0.251 216 N C 1.096 176.635 175.510 0.048 0.000 1.031 216 N CA 1.845 54.916 53.050 0.035 0.000 0.720 216 N CB -1.252 37.249 38.487 0.024 0.000 0.930 216 N HN 2.423 nan 8.380 nan 0.000 0.543 217 G N -2.078 106.766 108.800 0.072 0.000 2.249 217 G HA2 -0.379 3.575 3.960 -0.009 0.000 0.273 217 G HA3 -0.379 3.575 3.960 -0.009 0.000 0.273 217 G C 0.498 175.438 174.900 0.067 0.000 0.995 217 G CA 1.363 46.517 45.100 0.089 0.000 0.671 217 G HN 1.062 nan 8.290 nan 0.000 0.539 218 R N -0.277 120.252 120.500 0.049 0.000 2.308 218 R HA 0.785 5.119 4.340 -0.009 0.000 0.305 218 R C 0.328 176.661 176.300 0.054 0.000 1.053 218 R CA -0.060 56.057 56.100 0.028 0.000 0.957 218 R CB 0.406 30.713 30.300 0.012 0.000 1.022 218 R HN 0.580 nan 8.270 nan 0.000 0.461 219 L N 1.041 122.285 121.223 0.035 0.000 2.360 219 L HA 0.623 4.958 4.340 -0.009 0.000 0.271 219 L C 0.446 177.399 176.870 0.138 0.000 1.057 219 L CA -0.684 54.230 54.840 0.123 0.000 0.803 219 L CB 1.818 43.974 42.059 0.161 0.000 1.207 219 L HN 0.798 nan 8.230 nan 0.000 0.445 220 E N 2.041 122.424 120.200 0.304 0.000 2.311 220 E HA 0.214 4.559 4.350 -0.009 0.000 0.281 220 E C -1.407 175.388 176.600 0.326 0.000 0.905 220 E CA -0.795 55.781 56.400 0.292 0.000 0.778 220 E CB 2.234 32.026 29.700 0.153 0.000 1.240 220 E HN 0.493 nan 8.360 nan 0.000 0.410 221 R N 4.865 125.568 120.500 0.339 0.000 2.390 221 R HA 0.413 4.748 4.340 -0.009 0.000 0.291 221 R C -0.826 175.532 176.300 0.097 0.000 1.070 221 R CA -0.163 56.003 56.100 0.111 0.000 1.014 221 R CB 0.514 30.801 30.300 -0.022 0.000 1.007 221 R HN 0.409 nan 8.270 nan 0.000 0.466 222 L N 3.228 124.494 121.223 0.072 0.000 2.334 222 L HA 0.343 4.678 4.340 -0.009 0.000 0.273 222 L C 0.126 177.035 176.870 0.065 0.000 1.013 222 L CA -1.231 53.658 54.840 0.081 0.000 0.816 222 L CB 1.893 44.016 42.059 0.108 0.000 1.278 222 L HN 0.550 nan 8.230 nan 0.000 0.431 223 Q N 1.960 121.796 119.800 0.061 0.000 2.330 223 Q HA 0.036 4.371 4.340 -0.009 0.000 0.279 223 Q C -1.625 174.424 176.000 0.082 0.000 1.024 223 Q CA -1.217 54.617 55.803 0.051 0.000 0.900 223 Q CB 0.911 29.675 28.738 0.043 0.000 1.221 223 Q HN 0.327 nan 8.270 nan 0.000 0.396 224 P HA -0.165 nan 4.420 nan 0.000 0.216 224 P C 0.761 178.176 177.300 0.190 0.000 1.157 224 P CA 1.594 64.775 63.100 0.135 0.000 0.880 224 P CB 0.103 31.809 31.700 0.010 0.000 0.791 225 G N -1.163 107.704 108.800 0.112 0.000 3.414 225 G HA2 0.281 4.236 3.960 -0.009 0.000 0.258 225 G HA3 0.281 4.236 3.960 -0.009 0.000 0.258 225 G C -0.019 174.935 174.900 0.091 0.000 1.348 225 G CA 0.616 45.777 45.100 0.102 0.000 1.319 225 G HN 0.507 nan 8.290 nan 0.000 0.555 226 S N 0.000 115.773 115.700 0.121 0.000 2.498 226 S HA 0.000 4.464 4.470 -0.009 0.000 0.327 226 S CA 0.000 58.260 58.200 0.099 0.000 1.107 226 S CB 0.000 63.239 63.200 0.064 0.000 0.593 226 S HN 0.000 nan 8.310 nan 0.000 0.517