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 3d29_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.284 176.300 -0.026 0.000 2.045 9 D CA 0.000 53.987 54.000 -0.021 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.020 0.000 0.688 10 R N 0.379 120.864 120.500 -0.026 0.000 2.563 10 R HA 0.578 4.918 4.340 0.000 0.000 0.262 10 R C 0.342 176.640 176.300 -0.004 0.000 1.128 10 R CA -0.012 56.073 56.100 -0.025 0.000 0.969 10 R CB 1.243 31.495 30.300 -0.081 0.000 1.251 10 R HN 0.364 nan 8.270 nan 0.000 0.442 11 G N 1.151 109.961 108.800 0.017 0.000 2.378 11 G HA2 -0.151 3.809 3.960 0.000 0.000 0.334 11 G HA3 -0.151 3.809 3.960 0.000 0.000 0.334 11 G C 0.453 175.379 174.900 0.042 0.000 1.339 11 G CA 0.770 45.885 45.100 0.026 0.000 1.158 11 G HN 0.988 nan 8.290 nan 0.000 0.636 12 E N -2.294 117.883 120.200 -0.038 0.000 5.286 12 E HA -0.401 3.949 4.350 0.000 0.000 0.165 12 E C 0.623 177.204 176.600 -0.032 0.000 1.217 12 E CA 2.483 58.865 56.400 -0.030 0.000 1.710 12 E CB -0.720 28.962 29.700 -0.030 0.000 1.849 12 E HN 1.834 nan 8.360 nan 0.000 0.301 13 S N -1.967 113.766 115.700 0.056 0.000 2.651 13 S HA 0.228 4.698 4.470 0.000 0.000 0.270 13 S C -0.310 174.228 174.600 -0.103 0.000 0.659 13 S CA 0.045 58.224 58.200 -0.034 0.000 1.282 13 S CB -0.084 63.027 63.200 -0.148 0.000 1.578 13 S HN 0.355 nan 8.310 nan 0.000 0.493 14 D N -0.004 120.342 120.400 -0.089 0.000 5.086 14 D HA 0.118 4.758 4.640 0.000 0.000 0.132 14 D C -1.017 175.229 176.300 -0.091 0.000 0.621 14 D CA 1.024 54.993 54.000 -0.051 0.000 0.946 14 D CB -1.194 39.611 40.800 0.008 0.000 0.712 14 D HN 0.868 nan 8.370 nan 0.000 0.595 15 F N 0.234 120.220 119.950 0.060 0.000 2.619 15 F HA 0.537 5.064 4.527 -0.000 0.000 0.308 15 F C 0.169 175.861 175.800 -0.181 0.000 1.097 15 F CA -0.461 57.483 58.000 -0.095 0.000 0.953 15 F CB 1.992 40.954 39.000 -0.063 0.000 1.287 15 F HN 0.251 nan 8.300 nan 0.000 0.446 16 S N 1.474 116.995 115.700 -0.299 0.000 2.669 16 S HA 0.474 4.944 4.470 0.000 0.000 0.270 16 S C -2.293 172.264 174.600 -0.072 0.000 1.225 16 S CA -1.197 56.723 58.200 -0.466 0.000 0.991 16 S CB 1.475 64.168 63.200 -0.845 0.000 0.987 16 S HN 0.385 nan 8.310 nan 0.000 0.552 17 P HA 0.016 nan 4.420 nan 0.000 0.236 17 P C 0.850 178.133 177.300 -0.029 0.000 1.172 17 P CA 0.637 63.745 63.100 0.013 0.000 0.759 17 P CB -0.467 31.262 31.700 0.048 0.000 0.843 18 S N -1.346 114.145 115.700 -0.348 0.000 2.723 18 S HA -0.106 4.364 4.470 0.000 0.000 0.255 18 S C 2.033 176.522 174.600 -0.186 0.000 0.981 18 S CA 0.720 58.805 58.200 -0.192 0.000 0.986 18 S CB -1.872 61.243 63.200 -0.141 0.000 0.770 18 S HN 0.357 nan 8.310 nan 0.000 0.546 19 G N 2.345 111.100 108.800 -0.075 0.000 2.793 19 G HA2 -0.526 3.434 3.960 0.000 0.000 0.240 19 G HA3 -0.526 3.434 3.960 0.000 0.000 0.240 19 G C 0.268 175.235 174.900 0.112 0.000 1.022 19 G CA 0.977 46.020 45.100 -0.095 0.000 0.711 19 G HN 1.126 nan 8.290 nan 0.000 0.578 20 N N 0.749 119.451 118.700 0.004 0.000 2.071 20 N HA 0.049 4.789 4.740 0.000 0.000 0.254 20 N C 0.596 176.105 175.510 -0.000 0.000 1.227 20 N CA 0.975 54.026 53.050 0.002 0.000 0.851 20 N CB -0.261 38.227 38.487 0.001 0.000 1.062 20 N HN 1.478 nan 8.380 nan 0.000 0.471 21 L N -1.417 119.688 121.223 -0.197 0.000 3.133 21 L HA -0.292 4.048 4.340 0.000 0.000 0.532 21 L C 0.815 177.507 176.870 -0.297 0.000 1.002 21 L CA 0.160 54.810 54.840 -0.317 0.000 1.276 21 L CB -0.872 41.034 42.059 -0.255 0.000 1.195 21 L HN 0.579 nan 8.230 nan 0.000 0.594 22 F N 0.750 120.526 119.950 -0.291 0.000 2.032 22 F HA -0.344 4.183 4.527 -0.000 0.000 0.297 22 F C 2.423 177.737 175.800 -0.811 0.000 1.125 22 F CA 2.152 59.780 58.000 -0.621 0.000 1.202 22 F CB -0.280 38.418 39.000 -0.502 0.000 0.958 22 F HN 0.640 nan 8.300 nan 0.000 0.491 23 Q N 0.257 119.924 119.800 -0.223 0.000 2.112 23 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 23 Q C 2.525 178.411 176.000 -0.191 0.000 0.987 23 Q CA 1.603 57.297 55.803 -0.181 0.000 0.858 23 Q CB -1.045 27.615 28.738 -0.129 0.000 0.905 23 Q HN 0.352 nan 8.270 nan 0.000 0.420 24 V N 1.442 121.254 119.914 -0.171 0.000 2.295 24 V HA -0.218 3.902 4.120 0.000 0.000 0.246 24 V C 2.302 178.357 176.094 -0.065 0.000 1.049 24 V CA 1.720 63.952 62.300 -0.114 0.000 1.024 24 V CB -0.439 31.359 31.823 -0.041 0.000 0.648 24 V HN 0.280 nan 8.190 nan 0.000 0.447 25 E N -0.277 119.861 120.200 -0.104 0.000 2.058 25 E HA -0.206 4.144 4.350 0.000 0.000 0.194 25 E C 2.202 178.879 176.600 0.129 0.000 0.997 25 E CA 1.562 57.952 56.400 -0.018 0.000 0.801 25 E CB -0.532 29.130 29.700 -0.064 0.000 0.746 25 E HN 0.679 nan 8.360 nan 0.000 0.450 26 Y N 1.112 121.441 120.300 0.049 0.000 2.274 26 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 26 Y C 2.731 178.636 175.900 0.009 0.000 1.145 26 Y CA 0.692 58.814 58.100 0.037 0.000 1.203 26 Y CB -1.244 37.239 38.460 0.038 0.000 0.984 26 Y HN -0.003 nan 8.280 nan 0.000 0.533 27 S N -0.054 115.723 115.700 0.130 0.000 2.359 27 S HA -0.148 4.322 4.470 0.000 0.000 0.224 27 S C 2.052 176.693 174.600 0.068 0.000 1.035 27 S CA 1.027 59.261 58.200 0.056 0.000 1.018 27 S CB -0.380 62.808 63.200 -0.020 0.000 0.876 27 S HN 0.226 nan 8.310 nan 0.000 0.448 28 L N 2.186 123.453 121.223 0.072 0.000 2.081 28 L HA -0.038 4.302 4.340 0.000 0.000 0.212 28 L C 2.643 179.559 176.870 0.077 0.000 1.080 28 L CA 1.655 56.540 54.840 0.075 0.000 0.754 28 L CB -1.260 40.844 42.059 0.075 0.000 0.893 28 L HN 0.314 nan 8.230 nan 0.000 0.433 29 E N -0.439 119.816 120.200 0.091 0.000 2.051 29 E HA -0.167 4.183 4.350 0.000 0.000 0.192 29 E C 2.312 178.942 176.600 0.050 0.000 0.991 29 E CA 1.397 57.840 56.400 0.072 0.000 0.799 29 E CB -0.366 29.383 29.700 0.081 0.000 0.748 29 E HN 0.456 nan 8.360 nan 0.000 0.449 30 A N 0.771 123.623 122.820 0.052 0.000 1.972 30 A HA -0.145 4.175 4.320 0.000 0.000 0.219 30 A C 2.300 179.905 177.584 0.035 0.000 1.169 30 A CA 1.039 53.098 52.037 0.036 0.000 0.635 30 A CB -0.580 18.442 19.000 0.036 0.000 0.810 30 A HN 0.173 nan 8.150 nan 0.000 0.446 31 I N -0.395 120.202 120.570 0.045 0.000 2.315 31 I HA -0.229 3.941 4.170 0.000 0.000 0.248 31 I C 2.283 178.420 176.117 0.034 0.000 1.117 31 I CA 1.341 62.669 61.300 0.045 0.000 1.404 31 I CB -0.096 37.944 38.000 0.066 0.000 1.071 31 I HN 0.236 nan 8.210 nan 0.000 0.419 32 K N 0.450 120.870 120.400 0.034 0.000 2.209 32 K HA -0.096 4.224 4.320 0.000 0.000 0.204 32 K C 1.708 178.315 176.600 0.013 0.000 1.048 32 K CA 1.144 57.444 56.287 0.022 0.000 0.940 32 K CB -0.183 32.332 32.500 0.025 0.000 0.729 32 K HN 0.349 nan 8.250 nan 0.000 0.451 33 L N 0.602 121.834 121.223 0.014 0.000 2.599 33 L HA 0.062 4.402 4.340 0.000 0.000 0.230 33 L C 1.264 178.138 176.870 0.006 0.000 1.141 33 L CA -0.434 54.411 54.840 0.008 0.000 0.877 33 L CB -0.494 41.569 42.059 0.008 0.000 1.009 33 L HN 0.094 nan 8.230 nan 0.000 0.447 34 G N -0.477 108.327 108.800 0.008 0.000 2.580 34 G HA2 0.274 4.234 3.960 0.000 0.000 0.278 34 G HA3 0.274 4.234 3.960 0.000 0.000 0.278 34 G C -0.131 174.768 174.900 -0.001 0.000 1.212 34 G CA -0.356 44.748 45.100 0.005 0.000 0.939 34 G HN 0.073 nan 8.290 nan 0.000 0.513 35 S N -0.484 115.214 115.700 -0.003 0.000 2.562 35 S HA 0.242 4.712 4.470 0.000 0.000 0.281 35 S C 0.812 175.404 174.600 -0.013 0.000 1.333 35 S CA -0.211 57.984 58.200 -0.007 0.000 1.052 35 S CB 0.779 63.975 63.200 -0.006 0.000 0.884 35 S HN 0.621 nan 8.310 nan 0.000 0.506 36 T N 2.975 117.518 114.554 -0.018 0.000 2.932 36 T HA 0.442 4.792 4.350 0.000 0.000 0.312 36 T C 0.143 174.824 174.700 -0.032 0.000 1.071 36 T CA -0.041 62.042 62.100 -0.028 0.000 1.128 36 T CB 0.414 69.264 68.868 -0.029 0.000 0.984 36 T HN 0.764 nan 8.240 nan 0.000 0.549 37 A N 3.042 125.834 122.820 -0.047 0.000 2.455 37 A HA 0.787 5.107 4.320 0.000 0.000 0.300 37 A C -1.044 176.496 177.584 -0.075 0.000 1.040 37 A CA -0.701 51.306 52.037 -0.050 0.000 0.697 37 A CB 1.139 20.114 19.000 -0.041 0.000 1.265 37 A HN 0.777 nan 8.150 nan 0.000 0.407 38 I N 1.118 121.648 120.570 -0.066 0.000 2.686 38 I HA 0.652 4.822 4.170 0.000 0.000 0.295 38 I C 0.314 176.393 176.117 -0.063 0.000 1.114 38 I CA -0.631 60.621 61.300 -0.078 0.000 1.038 38 I CB 2.833 40.797 38.000 -0.059 0.000 1.238 38 I HN 0.803 nan 8.210 nan 0.000 0.420 39 G N 6.375 115.130 108.800 -0.075 0.000 2.617 39 G HA2 0.791 4.751 3.960 0.000 0.000 0.306 39 G HA3 0.791 4.751 3.960 0.000 0.000 0.306 39 G C -1.152 173.727 174.900 -0.036 0.000 1.360 39 G CA -0.366 44.707 45.100 -0.044 0.000 0.983 39 G HN 0.406 nan 8.290 nan 0.000 0.496 40 I N 1.662 122.234 120.570 0.004 0.000 2.478 40 I HA 0.489 4.659 4.170 0.000 0.000 0.287 40 I C 0.137 176.302 176.117 0.081 0.000 1.042 40 I CA -0.902 60.432 61.300 0.057 0.000 1.067 40 I CB 1.929 39.996 38.000 0.111 0.000 1.233 40 I HN 0.585 nan 8.210 nan 0.000 0.431 41 A N 4.610 127.494 122.820 0.106 0.000 2.301 41 A HA 0.831 5.151 4.320 0.000 0.000 0.312 41 A C 0.099 177.839 177.584 0.262 0.000 1.182 41 A CA -0.325 51.788 52.037 0.126 0.000 0.826 41 A CB 0.947 19.996 19.000 0.081 0.000 1.134 41 A HN 0.791 nan 8.150 nan 0.000 0.501 42 T N -0.912 113.711 114.554 0.114 0.000 2.896 42 T HA 0.433 4.783 4.350 0.000 0.000 0.297 42 T C 0.283 175.002 174.700 0.032 0.000 1.108 42 T CA -0.806 61.354 62.100 0.101 0.000 1.004 42 T CB 1.347 70.220 68.868 0.008 0.000 1.159 42 T HN 0.505 nan 8.240 nan 0.000 0.499 43 K N 0.223 120.678 120.400 0.091 0.000 2.585 43 K HA -0.020 4.300 4.320 0.000 0.000 0.194 43 K C 1.121 177.789 176.600 0.114 0.000 1.037 43 K CA 1.033 57.419 56.287 0.165 0.000 0.964 43 K CB 0.033 32.613 32.500 0.133 0.000 0.787 43 K HN 0.660 nan 8.250 nan 0.000 0.488 44 E N -0.399 119.739 120.200 -0.103 0.000 2.526 44 E HA 0.124 4.474 4.350 0.000 0.000 0.208 44 E C 0.276 176.546 176.600 -0.550 0.000 0.997 44 E CA -0.262 56.039 56.400 -0.166 0.000 0.961 44 E CB 1.129 30.777 29.700 -0.087 0.000 1.030 44 E HN 0.333 nan 8.360 nan 0.000 0.483 45 G N -0.155 107.983 108.800 -1.104 0.000 2.369 45 G HA2 0.024 3.984 3.960 0.000 0.000 0.295 45 G HA3 0.024 3.984 3.960 0.000 0.000 0.295 45 G C -1.515 173.071 174.900 -0.523 0.000 1.298 45 G CA -0.928 43.405 45.100 -1.279 0.000 0.940 45 G HN -0.025 nan 8.290 nan 0.000 0.536 46 V N -0.387 119.395 119.914 -0.220 0.000 2.680 46 V HA 0.736 4.856 4.120 0.000 0.000 0.309 46 V C 0.143 176.225 176.094 -0.019 0.000 1.052 46 V CA -0.788 61.489 62.300 -0.039 0.000 0.908 46 V CB 1.694 33.560 31.823 0.070 0.000 1.001 46 V HN 0.865 nan 8.190 nan 0.000 0.431 47 V N 5.146 125.051 119.914 -0.015 0.000 2.513 47 V HA 0.556 4.676 4.120 0.000 0.000 0.299 47 V C -0.735 175.333 176.094 -0.043 0.000 1.035 47 V CA -0.614 61.658 62.300 -0.048 0.000 0.889 47 V CB 1.729 33.533 31.823 -0.032 0.000 0.988 47 V HN 0.583 nan 8.190 nan 0.000 0.440 48 L N 3.868 125.041 121.223 -0.082 0.000 2.372 48 L HA 0.861 5.201 4.340 0.000 0.000 0.274 48 L C 0.258 177.073 176.870 -0.092 0.000 0.988 48 L CA 0.246 55.058 54.840 -0.046 0.000 0.833 48 L CB 1.591 43.669 42.059 0.031 0.000 1.236 48 L HN 0.786 nan 8.230 nan 0.000 0.410 49 G N 2.821 111.581 108.800 -0.067 0.000 2.524 49 G HA2 0.724 4.684 3.960 0.000 0.000 0.310 49 G HA3 0.724 4.684 3.960 0.000 0.000 0.310 49 G C -1.480 173.394 174.900 -0.044 0.000 1.279 49 G CA -0.499 44.560 45.100 -0.069 0.000 0.974 49 G HN 0.675 nan 8.290 nan 0.000 0.484 50 V N -1.201 118.691 119.914 -0.036 0.000 3.049 50 V HA 0.748 4.868 4.120 0.000 0.000 0.309 50 V C -0.578 175.505 176.094 -0.019 0.000 1.148 50 V CA -1.231 61.054 62.300 -0.025 0.000 0.990 50 V CB 1.920 33.734 31.823 -0.015 0.000 1.039 50 V HN 0.882 nan 8.190 nan 0.000 0.430 51 E N 1.723 121.914 120.200 -0.016 0.000 2.194 51 E HA 0.328 4.678 4.350 0.000 0.000 0.284 51 E C 0.262 176.858 176.600 -0.007 0.000 1.035 51 E CA -0.563 55.831 56.400 -0.011 0.000 0.836 51 E CB 1.690 31.383 29.700 -0.011 0.000 1.070 51 E HN 0.707 nan 8.360 nan 0.000 0.401 52 K N 2.908 123.305 120.400 -0.004 0.000 1.973 52 K HA -0.089 4.231 4.320 0.000 0.000 0.212 52 K C 0.137 176.736 176.600 -0.001 0.000 1.047 52 K CA 1.194 57.481 56.287 -0.001 0.000 0.937 52 K CB -0.116 32.385 32.500 0.001 0.000 0.721 52 K HN 0.671 nan 8.250 nan 0.000 0.440 53 R N -0.518 119.982 120.500 -0.001 0.000 2.823 53 R HA -0.167 4.173 4.340 0.000 0.000 0.294 53 R C -1.505 174.795 176.300 0.001 0.000 0.952 53 R CA 0.199 56.299 56.100 -0.001 0.000 0.695 53 R CB -1.611 28.688 30.300 -0.002 0.000 1.795 53 R HN 0.299 nan 8.270 nan 0.000 0.468 54 A N 2.667 125.487 122.820 0.001 0.000 2.366 54 A HA 0.315 4.635 4.320 0.000 0.000 0.272 54 A C 1.442 179.027 177.584 0.001 0.000 1.135 54 A CA 0.219 52.257 52.037 0.002 0.000 0.804 54 A CB 0.789 19.791 19.000 0.002 0.000 1.064 54 A HN 0.723 nan 8.150 nan 0.000 0.499 55 T N -0.843 113.712 114.554 0.002 0.000 3.194 55 T HA 0.336 4.686 4.350 0.000 0.000 0.251 55 T C 0.474 175.175 174.700 0.001 0.000 1.132 55 T CA 0.588 62.689 62.100 0.001 0.000 1.028 55 T CB -0.450 68.419 68.868 0.001 0.000 0.976 55 T HN 1.221 nan 8.240 nan 0.000 0.535 56 S N 0.707 116.408 115.700 0.002 0.000 2.586 56 S HA 0.413 4.883 4.470 0.000 0.000 0.277 56 S C -2.544 172.058 174.600 0.002 0.000 1.131 56 S CA -0.856 57.345 58.200 0.002 0.000 0.848 56 S CB 1.611 64.812 63.200 0.002 0.000 1.091 56 S HN -0.037 nan 8.310 nan 0.000 0.453 57 P HA 0.114 nan 4.420 nan 0.000 0.229 57 P C 1.309 178.611 177.300 0.002 0.000 1.160 57 P CA 0.553 63.654 63.100 0.002 0.000 0.777 57 P CB 0.029 31.730 31.700 0.002 0.000 0.814 58 L N -0.769 120.455 121.223 0.002 0.000 2.395 58 L HA 0.061 4.401 4.340 0.000 0.000 0.218 58 L C 1.483 178.355 176.870 0.003 0.000 1.130 58 L CA -0.023 54.819 54.840 0.003 0.000 0.826 58 L CB -0.322 41.739 42.059 0.003 0.000 0.941 58 L HN 0.038 nan 8.230 nan 0.000 0.451 59 L N 2.315 123.540 121.223 0.003 0.000 2.385 59 L HA 0.082 4.422 4.340 0.000 0.000 0.281 59 L C 0.140 177.013 176.870 0.005 0.000 1.106 59 L CA 0.373 55.215 54.840 0.004 0.000 0.856 59 L CB 0.286 42.347 42.059 0.004 0.000 1.186 59 L HN 0.249 nan 8.230 nan 0.000 0.453 60 E N 3.420 123.624 120.200 0.005 0.000 2.037 60 E HA -0.082 4.268 4.350 0.000 0.000 0.253 60 E C 1.493 178.097 176.600 0.007 0.000 1.265 60 E CA 0.388 56.792 56.400 0.006 0.000 0.972 60 E CB 0.296 30.000 29.700 0.007 0.000 1.054 60 E HN 0.775 nan 8.360 nan 0.000 0.432 61 S N 2.909 118.613 115.700 0.007 0.000 2.444 61 S HA -0.241 4.229 4.470 0.000 0.000 0.244 61 S C 1.198 175.803 174.600 0.009 0.000 1.025 61 S CA 1.725 59.929 58.200 0.007 0.000 0.995 61 S CB -0.179 63.025 63.200 0.006 0.000 0.781 61 S HN 0.562 nan 8.310 nan 0.000 0.496 62 D N 1.534 121.940 120.400 0.010 0.000 2.328 62 D HA 0.063 4.703 4.640 0.000 0.000 0.226 62 D C 1.401 177.710 176.300 0.014 0.000 1.066 62 D CA 0.671 54.679 54.000 0.013 0.000 0.861 62 D CB -0.498 40.310 40.800 0.014 0.000 0.912 62 D HN 0.638 nan 8.370 nan 0.000 0.521 63 S N -0.420 115.287 115.700 0.012 0.000 2.557 63 S HA 0.167 4.638 4.470 0.000 0.000 0.223 63 S C 0.511 175.118 174.600 0.011 0.000 0.969 63 S CA -0.651 57.556 58.200 0.012 0.000 0.927 63 S CB -0.133 63.073 63.200 0.010 0.000 0.806 63 S HN 0.044 nan 8.310 nan 0.000 0.489 64 I N 2.926 123.503 120.570 0.011 0.000 2.291 64 I HA 0.373 4.543 4.170 0.000 0.000 0.290 64 I C 0.203 176.327 176.117 0.013 0.000 1.050 64 I CA -0.042 61.264 61.300 0.010 0.000 1.245 64 I CB 0.606 38.610 38.000 0.007 0.000 1.405 64 I HN 0.418 nan 8.210 nan 0.000 0.478 65 E N 6.668 126.876 120.200 0.013 0.000 2.267 65 E HA 0.237 4.587 4.350 0.000 0.000 0.241 65 E C 0.108 176.716 176.600 0.012 0.000 0.950 65 E CA -0.175 56.235 56.400 0.017 0.000 0.776 65 E CB 0.544 30.255 29.700 0.018 0.000 1.207 65 E HN 0.431 nan 8.360 nan 0.000 0.436 66 K N 3.248 123.656 120.400 0.014 0.000 2.373 66 K HA 0.316 4.636 4.320 0.000 0.000 0.202 66 K C -0.052 176.558 176.600 0.016 0.000 1.025 66 K CA 0.065 56.357 56.287 0.008 0.000 1.115 66 K CB 0.750 33.252 32.500 0.003 0.000 0.858 66 K HN 0.438 nan 8.250 nan 0.000 0.525 67 I N 1.951 122.545 120.570 0.040 0.000 2.478 67 I HA 0.218 4.388 4.170 0.000 0.000 0.287 67 I C -0.687 175.494 176.117 0.106 0.000 1.042 67 I CA -1.179 60.173 61.300 0.088 0.000 1.067 67 I CB 1.984 40.062 38.000 0.130 0.000 1.233 67 I HN -0.261 nan 8.210 nan 0.000 0.431 68 V N 1.949 121.867 119.914 0.007 0.000 3.078 68 V HA 0.582 4.702 4.120 0.000 0.000 0.311 68 V C -0.653 175.183 176.094 -0.429 0.000 1.138 68 V CA -0.778 61.471 62.300 -0.084 0.000 1.007 68 V CB 2.042 33.815 31.823 -0.083 0.000 1.045 68 V HN 0.814 nan 8.190 nan 0.000 0.432 69 E N 1.590 121.538 120.200 -0.420 0.000 2.227 69 E HA 0.365 4.715 4.350 0.000 0.000 0.282 69 E C -0.105 176.286 176.600 -0.347 0.000 1.015 69 E CA -0.762 55.252 56.400 -0.644 0.000 0.823 69 E CB 1.439 30.986 29.700 -0.254 0.000 1.081 69 E HN 0.684 nan 8.360 nan 0.000 0.396 70 I N 2.579 122.932 120.570 -0.361 0.000 2.512 70 I HA 0.126 4.296 4.170 0.000 0.000 0.247 70 I C 0.784 176.810 176.117 -0.152 0.000 1.094 70 I CA 0.817 61.981 61.300 -0.226 0.000 1.427 70 I CB -0.564 37.293 38.000 -0.238 0.000 1.149 70 I HN 0.581 nan 8.210 nan 0.000 0.438 71 D N -1.234 119.079 120.400 -0.145 0.000 2.677 71 D HA 0.251 4.891 4.640 0.000 0.000 0.298 71 D C 0.741 177.094 176.300 0.088 0.000 1.250 71 D CA -0.563 53.440 54.000 0.005 0.000 0.888 71 D CB 1.712 42.569 40.800 0.096 0.000 1.397 71 D HN -0.249 nan 8.370 nan 0.000 0.461 72 R N -0.506 120.125 120.500 0.219 0.000 2.241 72 R HA -0.122 4.218 4.340 0.000 0.000 0.224 72 R C 0.942 177.435 176.300 0.321 0.000 1.101 72 R CA 1.262 57.505 56.100 0.239 0.000 0.995 72 R CB -0.099 30.308 30.300 0.178 0.000 0.870 72 R HN 0.427 nan 8.270 nan 0.000 0.463 73 H N -2.223 116.912 119.070 0.109 0.000 2.674 73 H HA 0.334 4.891 4.556 0.000 0.000 0.274 73 H C -0.195 175.215 175.328 0.135 0.000 1.121 73 H CA -0.410 55.726 56.048 0.148 0.000 1.132 73 H CB -0.010 29.833 29.762 0.135 0.000 1.606 73 H HN 0.035 nan 8.280 nan 0.000 0.558 74 I N 0.733 121.196 120.570 -0.178 0.000 2.610 74 I HA 0.536 4.706 4.170 0.000 0.000 0.289 74 I C -0.310 175.612 176.117 -0.326 0.000 1.163 74 I CA -0.854 60.295 61.300 -0.252 0.000 1.044 74 I CB 2.547 40.287 38.000 -0.434 0.000 1.251 74 I HN 0.281 nan 8.210 nan 0.000 0.424 75 G N 3.605 112.214 108.800 -0.318 0.000 2.680 75 G HA2 0.775 4.735 3.960 0.000 0.000 0.290 75 G HA3 0.775 4.735 3.960 0.000 0.000 0.290 75 G C -1.436 173.296 174.900 -0.280 0.000 1.355 75 G CA -0.693 43.951 45.100 -0.760 0.000 0.903 75 G HN 0.878 nan 8.290 nan 0.000 0.474 76 C N -1.126 118.027 119.300 -0.245 0.000 3.170 76 C HA 0.943 5.403 4.460 0.000 0.000 0.319 76 C C -0.100 174.874 174.990 -0.026 0.000 1.260 76 C CA -0.296 58.676 59.018 -0.078 0.000 1.374 76 C CB 1.025 28.711 27.740 -0.091 0.000 1.739 76 C HN 1.654 nan 8.230 nan 0.000 0.479 77 A N 4.002 126.825 122.820 0.006 0.000 2.350 77 A HA 0.927 5.247 4.320 0.000 0.000 0.324 77 A C -0.379 177.206 177.584 0.001 0.000 1.118 77 A CA -0.569 51.473 52.037 0.009 0.000 0.783 77 A CB 1.111 20.119 19.000 0.013 0.000 1.236 77 A HN 1.614 nan 8.150 nan 0.000 0.457 78 M N 0.504 120.101 119.600 -0.005 0.000 2.602 78 M HA 0.829 5.309 4.480 0.000 0.000 0.312 78 M C -0.589 175.710 176.300 -0.001 0.000 1.181 78 M CA -0.516 54.780 55.300 -0.006 0.000 0.910 78 M CB 2.159 34.745 32.600 -0.024 0.000 1.723 78 M HN 0.541 nan 8.290 nan 0.000 0.459 79 S N 0.763 116.468 115.700 0.008 0.000 2.572 79 S HA 0.900 5.370 4.470 0.000 0.000 0.274 79 S C -0.408 174.203 174.600 0.019 0.000 1.150 79 S CA 0.574 58.780 58.200 0.010 0.000 0.944 79 S CB 1.466 64.670 63.200 0.007 0.000 1.071 79 S HN 1.610 nan 8.310 nan 0.000 0.479 80 G N 2.989 111.799 108.800 0.015 0.000 2.295 80 G HA2 -0.033 3.927 3.960 0.000 0.000 0.195 80 G HA3 -0.033 3.927 3.960 0.000 0.000 0.195 80 G C -1.283 173.628 174.900 0.018 0.000 1.269 80 G CA -0.570 44.543 45.100 0.022 0.000 1.170 80 G HN 1.006 nan 8.290 nan 0.000 0.511 81 L N 2.650 123.888 121.223 0.025 0.000 2.415 81 L HA 0.204 4.544 4.340 0.000 0.000 0.269 81 L C 2.398 179.280 176.870 0.019 0.000 1.244 81 L CA 0.455 55.310 54.840 0.024 0.000 1.113 81 L CB -0.295 41.784 42.059 0.034 0.000 1.352 81 L HN 0.890 nan 8.230 nan 0.000 0.433 82 T N -1.643 112.916 114.554 0.009 0.000 2.822 82 T HA -0.282 4.068 4.350 0.000 0.000 0.270 82 T C 1.847 176.545 174.700 -0.002 0.000 1.064 82 T CA 1.194 63.293 62.100 -0.002 0.000 1.131 82 T CB -0.007 68.859 68.868 -0.002 0.000 0.858 82 T HN 0.606 nan 8.240 nan 0.000 0.483 83 A N 1.845 124.671 122.820 0.010 0.000 2.015 83 A HA -0.056 4.264 4.320 0.000 0.000 0.219 83 A C 2.062 179.662 177.584 0.025 0.000 1.163 83 A CA 1.523 53.570 52.037 0.016 0.000 0.646 83 A CB -0.666 18.347 19.000 0.022 0.000 0.806 83 A HN 0.457 nan 8.150 nan 0.000 0.448 84 D N -0.113 120.311 120.400 0.039 0.000 2.264 84 D HA 0.057 4.697 4.640 0.000 0.000 0.208 84 D C 1.939 178.212 176.300 -0.045 0.000 0.966 84 D CA 1.129 55.180 54.000 0.084 0.000 0.864 84 D CB -0.143 40.753 40.800 0.160 0.000 0.933 84 D HN 0.440 nan 8.370 nan 0.000 0.499 85 A N 0.453 123.219 122.820 -0.090 0.000 2.167 85 A HA -0.064 4.256 4.320 0.000 0.000 0.214 85 A C 1.974 179.482 177.584 -0.127 0.000 1.151 85 A CA 0.397 52.333 52.037 -0.169 0.000 0.735 85 A CB -0.054 18.875 19.000 -0.118 0.000 0.802 85 A HN -0.032 nan 8.150 nan 0.000 0.467 86 R N 0.991 121.454 120.500 -0.061 0.000 2.080 86 R HA -0.135 4.205 4.340 0.000 0.000 0.236 86 R C 2.504 178.788 176.300 -0.028 0.000 1.137 86 R CA 1.938 58.018 56.100 -0.034 0.000 0.943 86 R CB -1.539 28.758 30.300 -0.004 0.000 0.846 86 R HN 0.695 nan 8.270 nan 0.000 0.431 87 S N 0.473 116.170 115.700 -0.004 0.000 2.423 87 S HA -0.090 4.380 4.470 0.000 0.000 0.231 87 S C 2.140 176.736 174.600 -0.006 0.000 1.014 87 S CA 1.052 59.273 58.200 0.035 0.000 0.965 87 S CB -0.263 63.010 63.200 0.121 0.000 0.785 87 S HN 0.207 nan 8.310 nan 0.000 0.495 88 M N 0.991 120.498 119.600 -0.155 0.000 2.175 88 M HA 0.038 4.518 4.480 0.000 0.000 0.264 88 M C 2.036 178.289 176.300 -0.078 0.000 1.063 88 M CA 1.298 56.472 55.300 -0.209 0.000 1.119 88 M CB -0.567 31.765 32.600 -0.446 0.000 1.377 88 M HN 0.306 nan 8.290 nan 0.000 0.415 89 I N -0.146 120.372 120.570 -0.086 0.000 2.286 89 I HA -0.196 3.974 4.170 0.000 0.000 0.245 89 I C 2.378 178.468 176.117 -0.045 0.000 1.104 89 I CA 1.308 62.564 61.300 -0.074 0.000 1.397 89 I CB -1.130 36.823 38.000 -0.078 0.000 1.072 89 I HN 0.287 nan 8.210 nan 0.000 0.417 90 E N 1.325 121.516 120.200 -0.015 0.000 2.058 90 E HA -0.306 4.044 4.350 0.000 0.000 0.194 90 E C 2.216 178.820 176.600 0.007 0.000 0.997 90 E CA 1.900 58.300 56.400 -0.001 0.000 0.801 90 E CB -0.456 29.258 29.700 0.023 0.000 0.746 90 E HN 0.558 nan 8.360 nan 0.000 0.450 91 H N -0.483 118.562 119.070 -0.041 0.000 2.353 91 H HA 0.045 4.601 4.556 0.000 0.000 0.300 91 H C 1.777 177.071 175.328 -0.057 0.000 1.090 91 H CA 2.298 58.326 56.048 -0.034 0.000 1.327 91 H CB -0.404 29.346 29.762 -0.020 0.000 1.383 91 H HN 0.226 nan 8.280 nan 0.000 0.508 92 A N 0.768 123.540 122.820 -0.080 0.000 1.902 92 A HA -0.157 4.163 4.320 0.000 0.000 0.217 92 A C 2.439 179.920 177.584 -0.173 0.000 1.181 92 A CA 1.643 53.591 52.037 -0.149 0.000 0.623 92 A CB -0.464 18.472 19.000 -0.106 0.000 0.818 92 A HN 0.494 nan 8.150 nan 0.000 0.443 93 R N -1.099 119.322 120.500 -0.131 0.000 2.075 93 R HA -0.070 4.270 4.340 0.000 0.000 0.232 93 R C 2.285 178.516 176.300 -0.115 0.000 1.126 93 R CA 1.784 57.818 56.100 -0.109 0.000 0.963 93 R CB -0.707 29.545 30.300 -0.080 0.000 0.858 93 R HN 0.497 nan 8.270 nan 0.000 0.435 94 T N 0.744 115.215 114.554 -0.138 0.000 2.746 94 T HA -0.133 4.217 4.350 0.000 0.000 0.267 94 T C 1.886 176.476 174.700 -0.183 0.000 1.039 94 T CA 1.413 63.428 62.100 -0.142 0.000 1.142 94 T CB -0.193 68.597 68.868 -0.130 0.000 0.866 94 T HN 0.386 nan 8.240 nan 0.000 0.444 95 A N 1.298 123.958 122.820 -0.266 0.000 1.898 95 A HA 0.210 4.530 4.320 0.000 0.000 0.216 95 A C 2.625 180.136 177.584 -0.121 0.000 1.181 95 A CA 1.735 53.632 52.037 -0.233 0.000 0.620 95 A CB -1.039 17.765 19.000 -0.327 0.000 0.819 95 A HN 0.496 nan 8.150 nan 0.000 0.442 96 A N -0.629 122.124 122.820 -0.112 0.000 1.877 96 A HA 0.002 4.322 4.320 0.000 0.000 0.216 96 A C 2.218 179.807 177.584 0.008 0.000 1.186 96 A CA 1.815 53.829 52.037 -0.038 0.000 0.620 96 A CB -0.885 18.090 19.000 -0.043 0.000 0.822 96 A HN 0.380 nan 8.150 nan 0.000 0.443 97 V N -0.591 119.301 119.914 -0.037 0.000 2.453 97 V HA -0.172 3.948 4.120 0.000 0.000 0.247 97 V C 2.696 178.737 176.094 -0.090 0.000 1.048 97 V CA 2.330 64.606 62.300 -0.039 0.000 1.049 97 V CB -0.976 30.817 31.823 -0.050 0.000 0.672 97 V HN 0.587 nan 8.190 nan 0.000 0.457 98 T N -1.251 113.209 114.554 -0.156 0.000 2.821 98 T HA -0.220 4.130 4.350 0.000 0.000 0.267 98 T C 1.854 176.353 174.700 -0.335 0.000 1.046 98 T CA 1.900 63.789 62.100 -0.351 0.000 1.139 98 T CB -0.305 68.333 68.868 -0.383 0.000 0.871 98 T HN 0.687 nan 8.240 nan 0.000 0.454 99 H N 1.422 120.402 119.070 -0.150 0.000 2.387 99 H HA 0.045 4.601 4.556 0.000 0.000 0.299 99 H C 2.352 177.748 175.328 0.113 0.000 1.090 99 H CA 1.572 57.645 56.048 0.041 0.000 1.332 99 H CB -0.150 29.615 29.762 0.005 0.000 1.386 99 H HN 0.252 nan 8.280 nan 0.000 0.516 100 N N -0.169 118.584 118.700 0.088 0.000 2.142 100 N HA -0.140 4.600 4.740 0.000 0.000 0.186 100 N C 1.953 177.465 175.510 0.003 0.000 1.023 100 N CA 1.018 54.104 53.050 0.060 0.000 0.852 100 N CB -0.043 38.475 38.487 0.052 0.000 0.998 100 N HN 0.358 nan 8.380 nan 0.000 0.424 101 L N 0.714 121.902 121.223 -0.059 0.000 2.046 101 L HA -0.121 4.219 4.340 0.000 0.000 0.208 101 L C 1.597 178.522 176.870 0.092 0.000 1.077 101 L CA 1.616 56.437 54.840 -0.032 0.000 0.747 101 L CB -0.877 41.112 42.059 -0.117 0.000 0.896 101 L HN 0.190 nan 8.230 nan 0.000 0.432 102 Y N -2.153 118.075 120.300 -0.120 0.000 2.448 102 Y HA 0.021 4.571 4.550 0.000 0.000 0.289 102 Y C 1.624 177.184 175.900 -0.567 0.000 1.114 102 Y CA 0.351 58.260 58.100 -0.318 0.000 1.235 102 Y CB -0.683 37.568 38.460 -0.350 0.000 1.045 102 Y HN 0.216 nan 8.280 nan 0.000 0.554 103 Y N -0.763 119.470 120.300 -0.113 0.000 2.500 103 Y HA 0.211 4.761 4.550 0.000 0.000 0.246 103 Y C 0.419 176.267 175.900 -0.086 0.000 1.146 103 Y CA -0.467 57.533 58.100 -0.166 0.000 1.230 103 Y CB 0.407 38.623 38.460 -0.408 0.000 1.214 103 Y HN -0.057 nan 8.280 nan 0.000 0.526 104 D N 2.078 122.506 120.400 0.048 0.000 2.699 104 D HA -0.211 4.429 4.640 0.000 0.000 0.239 104 D C -0.317 176.024 176.300 0.067 0.000 1.136 104 D CA 1.564 55.590 54.000 0.044 0.000 0.668 104 D CB -0.764 40.051 40.800 0.026 0.000 1.060 104 D HN 0.731 nan 8.370 nan 0.000 0.429 105 E N -1.566 118.693 120.200 0.099 0.000 2.416 105 E HA 0.477 4.827 4.350 0.000 0.000 0.280 105 E C -1.302 175.393 176.600 0.158 0.000 1.055 105 E CA -1.120 55.346 56.400 0.110 0.000 0.825 105 E CB 0.707 30.491 29.700 0.140 0.000 1.312 105 E HN -0.127 nan 8.360 nan 0.000 0.452 106 D N 0.835 121.269 120.400 0.056 0.000 2.344 106 D HA 0.273 4.913 4.640 0.000 0.000 0.244 106 D C -0.227 176.113 176.300 0.067 0.000 1.134 106 D CA -0.233 53.759 54.000 -0.013 0.000 0.930 106 D CB 1.026 41.606 40.800 -0.366 0.000 1.175 106 D HN 0.434 nan 8.370 nan 0.000 0.437 107 I N 0.905 121.513 120.570 0.064 0.000 2.472 107 I HA 0.064 4.234 4.170 0.000 0.000 0.290 107 I C 0.236 176.312 176.117 -0.068 0.000 1.016 107 I CA -0.443 60.710 61.300 -0.244 0.000 1.348 107 I CB 0.363 38.218 38.000 -0.243 0.000 1.417 107 I HN 0.144 nan 8.210 nan 0.000 0.521 108 N N 4.615 123.193 118.700 -0.203 0.000 2.513 108 N HA 0.036 4.776 4.740 0.000 0.000 0.268 108 N C 1.127 176.565 175.510 -0.121 0.000 1.180 108 N CA -0.478 52.508 53.050 -0.106 0.000 0.948 108 N CB 1.561 39.974 38.487 -0.122 0.000 1.083 108 N HN 0.470 nan 8.380 nan 0.000 0.455 109 V N 1.938 121.819 119.914 -0.056 0.000 2.380 109 V HA -0.261 3.859 4.120 0.000 0.000 0.251 109 V C 2.260 178.211 176.094 -0.237 0.000 1.063 109 V CA 1.654 63.911 62.300 -0.071 0.000 1.055 109 V CB -0.550 31.348 31.823 0.126 0.000 0.657 109 V HN 0.786 nan 8.190 nan 0.000 0.455 110 E N 0.298 120.371 120.200 -0.212 0.000 2.077 110 E HA -0.192 4.158 4.350 0.000 0.000 0.193 110 E C 2.389 178.684 176.600 -0.508 0.000 0.989 110 E CA 1.706 57.801 56.400 -0.509 0.000 0.800 110 E CB -0.044 29.587 29.700 -0.115 0.000 0.746 110 E HN 0.645 nan 8.360 nan 0.000 0.452 111 S N 1.639 117.154 115.700 -0.308 0.000 2.356 111 S HA -0.135 4.335 4.470 0.000 0.000 0.223 111 S C 1.891 176.307 174.600 -0.305 0.000 1.032 111 S CA 0.779 58.818 58.200 -0.268 0.000 1.005 111 S CB -0.375 62.679 63.200 -0.242 0.000 0.867 111 S HN 0.327 nan 8.310 nan 0.000 0.449 112 L N 2.052 123.088 121.223 -0.312 0.000 2.043 112 L HA -0.151 4.189 4.340 0.000 0.000 0.212 112 L C 2.001 178.665 176.870 -0.343 0.000 1.075 112 L CA 2.009 56.681 54.840 -0.281 0.000 0.752 112 L CB -1.901 40.003 42.059 -0.258 0.000 0.891 112 L HN 0.299 nan 8.230 nan 0.000 0.432 113 T N -0.307 113.918 114.554 -0.550 0.000 2.737 113 T HA -0.213 4.137 4.350 0.000 0.000 0.265 113 T C 1.727 175.970 174.700 -0.761 0.000 1.038 113 T CA 1.601 63.252 62.100 -0.749 0.000 1.144 113 T CB -0.111 67.975 68.868 -1.304 0.000 0.866 113 T HN 0.315 nan 8.240 nan 0.000 0.434 114 Q N 1.387 120.727 119.800 -0.766 0.000 2.135 114 Q HA -0.082 4.258 4.340 0.000 0.000 0.204 114 Q C 2.409 178.327 176.000 -0.137 0.000 0.981 114 Q CA 1.983 57.575 55.803 -0.351 0.000 0.856 114 Q CB -0.798 27.859 28.738 -0.135 0.000 0.902 114 Q HN 0.452 nan 8.270 nan 0.000 0.425 115 S N -1.441 114.181 115.700 -0.130 0.000 2.356 115 S HA -0.106 4.364 4.470 0.000 0.000 0.223 115 S C 1.861 176.514 174.600 0.089 0.000 1.032 115 S CA 1.355 59.570 58.200 0.024 0.000 1.005 115 S CB -0.422 62.785 63.200 0.012 0.000 0.867 115 S HN 0.297 nan 8.310 nan 0.000 0.449 116 V N 1.068 120.983 119.914 0.002 0.000 2.343 116 V HA -0.192 3.928 4.120 0.000 0.000 0.247 116 V C 2.681 178.765 176.094 -0.017 0.000 1.051 116 V CA 1.849 64.153 62.300 0.007 0.000 1.036 116 V CB -1.038 30.740 31.823 -0.075 0.000 0.654 116 V HN 0.677 nan 8.190 nan 0.000 0.451 117 C N 0.051 119.334 119.300 -0.027 0.000 2.419 117 C HA -0.122 4.338 4.460 0.000 0.000 0.281 117 C C 2.382 177.415 174.990 0.071 0.000 1.336 117 C CA 0.652 59.703 59.018 0.054 0.000 1.770 117 C CB -1.146 26.677 27.740 0.138 0.000 1.929 117 C HN 0.588 nan 8.230 nan 0.000 0.509 118 D N 0.799 121.223 120.400 0.040 0.000 2.264 118 D HA -0.045 4.595 4.640 0.000 0.000 0.208 118 D C 1.979 178.288 176.300 0.015 0.000 0.966 118 D CA 0.898 54.917 54.000 0.031 0.000 0.864 118 D CB -0.220 40.597 40.800 0.029 0.000 0.933 118 D HN 0.489 nan 8.370 nan 0.000 0.499 119 L N 0.205 121.432 121.223 0.006 0.000 2.179 119 L HA 0.023 4.363 4.340 0.000 0.000 0.208 119 L C 2.493 179.459 176.870 0.160 0.000 1.096 119 L CA 0.472 55.338 54.840 0.044 0.000 0.779 119 L CB -0.543 41.560 42.059 0.074 0.000 0.922 119 L HN -0.067 nan 8.230 nan 0.000 0.443 120 A N 1.417 124.369 122.820 0.221 0.000 1.879 120 A HA -0.273 4.047 4.320 0.000 0.000 0.222 120 A C 2.032 179.775 177.584 0.265 0.000 1.368 120 A CA 2.059 54.254 52.037 0.263 0.000 0.707 120 A CB -1.143 17.981 19.000 0.206 0.000 0.846 120 A HN 0.411 nan 8.150 nan 0.000 0.468 121 L N -0.504 120.834 121.223 0.192 0.000 2.650 121 L HA 0.004 4.344 4.340 0.000 0.000 0.235 121 L C 1.150 177.898 176.870 -0.204 0.000 1.149 121 L CA -0.005 54.886 54.840 0.085 0.000 0.887 121 L CB -0.370 41.649 42.059 -0.068 0.000 1.021 121 L HN 0.319 nan 8.230 nan 0.000 0.441 122 R N 1.107 121.594 120.500 -0.021 0.000 4.624 122 R HA 0.094 4.434 4.340 0.000 0.000 0.214 122 R C -0.409 175.857 176.300 -0.057 0.000 2.026 122 R CA 0.030 56.078 56.100 -0.087 0.000 1.676 122 R CB -0.590 29.683 30.300 -0.044 0.000 1.291 122 R HN 0.178 nan 8.270 nan 0.000 0.739 126 R N 2.199 122.663 120.500 -0.059 0.000 2.459 126 R HA 0.181 4.521 4.340 0.000 0.000 0.301 126 R C -0.465 175.803 176.300 -0.053 0.000 1.286 126 R CA -0.437 55.619 56.100 -0.073 0.000 1.046 126 R CB -0.000 30.219 30.300 -0.135 0.000 1.071 126 R HN 0.099 nan 8.270 nan 0.000 0.512 127 L N 4.931 126.134 121.223 -0.034 0.000 2.264 127 L HA 0.494 4.834 4.340 0.000 0.000 0.287 127 L C -0.766 176.091 176.870 -0.021 0.000 1.039 127 L CA -0.436 54.391 54.840 -0.021 0.000 0.829 127 L CB 0.811 42.863 42.059 -0.013 0.000 1.211 127 L HN 0.824 nan 8.230 nan 0.000 0.427 128 M N 2.964 122.556 119.600 -0.014 0.000 2.394 128 M HA 0.083 4.563 4.480 0.000 0.000 0.246 128 M C 0.249 176.556 176.300 0.013 0.000 0.967 128 M CA 0.036 55.318 55.300 -0.030 0.000 0.835 128 M CB 1.737 34.289 32.600 -0.080 0.000 2.169 128 M HN 0.579 nan 8.290 nan 0.000 0.479 129 S N 3.635 119.330 115.700 -0.008 0.000 2.481 129 S HA 0.117 4.587 4.470 0.000 0.000 0.231 129 S C 0.445 175.050 174.600 0.008 0.000 0.996 129 S CA 0.626 58.833 58.200 0.011 0.000 0.942 129 S CB -0.108 63.090 63.200 -0.004 0.000 0.768 129 S HN 0.792 nan 8.310 nan 0.000 0.520 130 R N -1.062 119.395 120.500 -0.072 0.000 2.733 130 R HA 0.649 4.989 4.340 0.000 0.000 0.272 130 R C -3.717 172.279 176.300 -0.506 0.000 1.029 130 R CA -2.075 53.888 56.100 -0.229 0.000 0.888 130 R CB -0.061 30.138 30.300 -0.168 0.000 1.251 130 R HN -0.053 nan 8.270 nan 0.000 0.464 131 P HA 0.166 nan 4.420 nan 0.000 0.275 131 P C -0.881 176.159 177.300 -0.434 0.000 1.266 131 P CA -0.335 62.213 63.100 -0.919 0.000 0.793 131 P CB 0.314 31.437 31.700 -0.963 0.000 1.074 132 F N -0.567 119.276 119.950 -0.179 0.000 2.418 132 F HA 0.353 4.880 4.527 -0.000 0.000 0.341 132 F C 1.786 177.538 175.800 -0.080 0.000 1.120 132 F CA 0.132 58.077 58.000 -0.092 0.000 1.232 132 F CB 0.422 39.392 39.000 -0.051 0.000 1.175 132 F HN 0.288 nan 8.300 nan 0.000 0.569 133 G N 1.795 110.697 108.800 0.172 0.000 3.959 133 G HA2 0.409 4.369 3.960 0.000 0.000 0.298 133 G HA3 0.409 4.369 3.960 0.000 0.000 0.298 133 G C -1.221 173.722 174.900 0.072 0.000 1.211 133 G CA -0.072 45.079 45.100 0.084 0.000 1.001 133 G HN 0.478 nan 8.290 nan 0.000 0.561 134 V N -0.378 119.580 119.914 0.074 0.000 2.932 134 V HA 0.846 4.966 4.120 0.000 0.000 0.307 134 V C -0.918 175.193 176.094 0.029 0.000 1.147 134 V CA -0.465 61.854 62.300 0.032 0.000 0.951 134 V CB 1.959 33.776 31.823 -0.010 0.000 1.031 134 V HN 0.502 nan 8.190 nan 0.000 0.426 135 A N 6.038 128.888 122.820 0.050 0.000 2.299 135 A HA 1.001 5.321 4.320 0.000 0.000 0.332 135 A C -1.224 176.405 177.584 0.075 0.000 1.131 135 A CA -0.746 51.343 52.037 0.087 0.000 0.844 135 A CB 1.387 20.504 19.000 0.196 0.000 1.251 135 A HN 0.953 nan 8.150 nan 0.000 0.486 136 L N 0.062 121.352 121.223 0.112 0.000 2.409 136 L HA 0.509 4.849 4.340 0.000 0.000 0.262 136 L C -1.240 175.730 176.870 0.166 0.000 0.992 136 L CA -0.433 54.457 54.840 0.083 0.000 0.817 136 L CB 2.031 44.093 42.059 0.006 0.000 1.350 136 L HN 0.545 nan 8.230 nan 0.000 0.411 137 L N 3.623 124.908 121.223 0.103 0.000 2.316 137 L HA 0.536 4.876 4.340 0.000 0.000 0.280 137 L C -0.647 176.278 176.870 0.092 0.000 1.006 137 L CA -0.295 54.615 54.840 0.116 0.000 0.836 137 L CB 1.730 43.815 42.059 0.043 0.000 1.221 137 L HN 0.442 nan 8.230 nan 0.000 0.418 138 I N 3.310 123.964 120.570 0.139 0.000 2.321 138 I HA 0.522 4.692 4.170 0.000 0.000 0.291 138 I C 0.241 176.452 176.117 0.157 0.000 0.998 138 I CA -0.222 61.138 61.300 0.099 0.000 1.227 138 I CB 1.673 39.708 38.000 0.058 0.000 1.368 138 I HN 0.599 nan 8.210 nan 0.000 0.466 139 A N 4.863 127.745 122.820 0.103 0.000 2.350 139 A HA 0.976 5.296 4.320 0.000 0.000 0.324 139 A C -0.091 177.575 177.584 0.137 0.000 1.118 139 A CA -0.341 51.776 52.037 0.134 0.000 0.783 139 A CB 1.649 20.730 19.000 0.135 0.000 1.236 139 A HN 0.861 nan 8.150 nan 0.000 0.457 140 G N 0.283 109.194 108.800 0.185 0.000 2.490 140 G HA2 0.533 4.493 3.960 0.000 0.000 0.308 140 G HA3 0.533 4.493 3.960 0.000 0.000 0.308 140 G C -1.751 173.327 174.900 0.296 0.000 1.286 140 G CA -0.390 44.827 45.100 0.195 0.000 0.825 140 G HN 1.174 nan 8.290 nan 0.000 0.479 141 H N 0.291 119.451 119.070 0.149 0.000 2.974 141 H HA 0.614 5.170 4.556 -0.000 0.000 0.366 141 H C -1.836 173.555 175.328 0.106 0.000 1.155 141 H CA -0.099 55.976 56.048 0.046 0.000 1.186 141 H CB 2.587 32.287 29.762 -0.103 0.000 1.799 141 H HN 0.805 nan 8.280 nan 0.000 0.541 142 D N 1.804 121.793 120.400 -0.685 0.000 2.655 142 D HA 0.360 5.000 4.640 0.000 0.000 0.229 142 D C 0.348 176.329 176.300 -0.531 0.000 1.229 142 D CA -0.294 53.491 54.000 -0.357 0.000 0.807 142 D CB 1.099 41.850 40.800 -0.081 0.000 1.514 142 D HN 0.448 nan 8.370 nan 0.000 0.444 143 A N 0.960 123.643 122.820 -0.227 0.000 2.186 143 A HA -0.144 4.176 4.320 0.000 0.000 0.219 143 A C 1.163 178.682 177.584 -0.108 0.000 1.159 143 A CA 1.217 53.179 52.037 -0.124 0.000 0.680 143 A CB -0.563 18.420 19.000 -0.028 0.000 0.787 143 A HN 0.657 nan 8.150 nan 0.000 0.467 144 D N -0.969 119.363 120.400 -0.112 0.000 2.340 144 D HA 0.189 4.829 4.640 0.000 0.000 0.220 144 D C 1.014 177.277 176.300 -0.061 0.000 1.039 144 D CA 0.928 54.889 54.000 -0.064 0.000 0.866 144 D CB 0.480 41.255 40.800 -0.042 0.000 0.913 144 D HN 0.486 nan 8.370 nan 0.000 0.523 145 G N -0.369 108.287 108.800 -0.241 0.000 3.039 145 G HA2 0.282 4.242 3.960 0.000 0.000 0.202 145 G HA3 0.282 4.242 3.960 0.000 0.000 0.202 145 G C -1.359 173.391 174.900 -0.249 0.000 1.151 145 G CA -0.660 44.243 45.100 -0.328 0.000 0.836 145 G HN -0.053 nan 8.290 nan 0.000 0.598 146 Y N 1.319 121.726 120.300 0.178 0.000 2.442 146 Y HA 0.503 5.053 4.550 0.000 0.000 0.330 146 Y C 0.822 176.755 175.900 0.055 0.000 1.129 146 Y CA 0.389 58.587 58.100 0.164 0.000 1.365 146 Y CB 0.800 39.365 38.460 0.175 0.000 1.233 146 Y HN 0.236 nan 8.280 nan 0.000 0.529 147 Q N 2.411 122.320 119.800 0.182 0.000 2.389 147 Q HA 0.621 4.961 4.340 0.000 0.000 0.277 147 Q C -1.875 174.080 176.000 -0.075 0.000 1.082 147 Q CA -1.155 54.628 55.803 -0.033 0.000 0.810 147 Q CB 2.987 31.696 28.738 -0.049 0.000 1.374 147 Q HN 0.553 nan 8.270 nan 0.000 0.422 148 L N 1.987 123.043 121.223 -0.278 0.000 2.381 148 L HA 0.677 5.017 4.340 0.000 0.000 0.274 148 L C -1.990 174.702 176.870 -0.296 0.000 0.988 148 L CA -0.154 54.600 54.840 -0.143 0.000 0.824 148 L CB 1.023 43.051 42.059 -0.053 0.000 1.263 148 L HN 0.529 nan 8.230 nan 0.000 0.410 149 F N 3.189 123.232 119.950 0.156 0.000 2.563 149 F HA 0.466 4.994 4.527 0.000 0.000 0.316 149 F C -0.293 175.686 175.800 0.299 0.000 1.076 149 F CA -0.534 57.606 58.000 0.233 0.000 0.921 149 F CB 1.723 40.786 39.000 0.106 0.000 1.209 149 F HN 0.500 nan 8.300 nan 0.000 0.462 150 H N 1.541 120.921 119.070 0.517 0.000 2.587 150 H HA 0.770 5.326 4.556 0.000 0.000 0.325 150 H C -1.501 174.052 175.328 0.375 0.000 1.012 150 H CA -0.842 55.424 56.048 0.364 0.000 1.213 150 H CB 1.204 31.203 29.762 0.394 0.000 1.431 150 H HN 0.792 nan 8.280 nan 0.000 0.492 151 A N 5.535 128.443 122.820 0.145 0.000 2.304 151 A HA 0.352 4.672 4.320 0.000 0.000 0.314 151 A C -0.568 176.969 177.584 -0.080 0.000 1.187 151 A CA -0.756 51.306 52.037 0.043 0.000 0.810 151 A CB 0.964 19.982 19.000 0.030 0.000 1.183 151 A HN 0.853 nan 8.150 nan 0.000 0.487 152 E N 2.733 122.876 120.200 -0.095 0.000 2.235 152 E HA 0.332 4.682 4.350 0.000 0.000 0.265 152 E C -2.101 174.525 176.600 0.044 0.000 0.940 152 E CA -2.010 54.356 56.400 -0.057 0.000 0.819 152 E CB 1.333 30.978 29.700 -0.091 0.000 1.206 152 E HN 0.321 nan 8.360 nan 0.000 0.409 153 P HA -0.131 nan 4.420 nan 0.000 0.236 153 P C 0.865 178.225 177.300 0.101 0.000 1.172 153 P CA 0.912 64.084 63.100 0.120 0.000 0.759 153 P CB 0.058 31.809 31.700 0.086 0.000 0.843 154 S N -2.315 113.434 115.700 0.082 0.000 2.470 154 S HA 0.208 4.678 4.470 0.000 0.000 0.225 154 S C 1.799 176.460 174.600 0.100 0.000 1.006 154 S CA 0.718 58.970 58.200 0.085 0.000 0.934 154 S CB -0.884 62.354 63.200 0.063 0.000 0.778 154 S HN 0.261 nan 8.310 nan 0.000 0.517 155 G N 1.059 109.923 108.800 0.106 0.000 2.195 155 G HA2 -0.205 3.755 3.960 0.000 0.000 0.224 155 G HA3 -0.205 3.755 3.960 0.000 0.000 0.224 155 G C 0.238 175.202 174.900 0.105 0.000 0.990 155 G CA 0.150 45.316 45.100 0.110 0.000 0.639 155 G HN 1.159 nan 8.290 nan 0.000 0.514 156 T N -0.657 113.941 114.554 0.073 0.000 2.934 156 T HA 0.804 5.154 4.350 0.000 0.000 0.283 156 T C -0.323 174.443 174.700 0.110 0.000 1.005 156 T CA -0.132 61.971 62.100 0.004 0.000 1.041 156 T CB 2.083 70.928 68.868 -0.038 0.000 1.042 156 T HN 1.589 nan 8.240 nan 0.000 0.505 157 F N -0.889 119.018 119.950 -0.072 0.000 2.628 157 F HA 0.756 5.283 4.527 -0.000 0.000 0.309 157 F C -2.125 173.682 175.800 0.010 0.000 1.108 157 F CA -1.802 56.209 58.000 0.018 0.000 0.971 157 F CB 0.962 39.959 39.000 -0.006 0.000 1.279 157 F HN 0.603 nan 8.300 nan 0.000 0.441 158 Y N 1.403 121.911 120.300 0.347 0.000 2.562 158 Y HA 0.627 5.177 4.550 0.000 0.000 0.343 158 Y C -0.212 175.882 175.900 0.324 0.000 1.025 158 Y CA -1.032 57.166 58.100 0.163 0.000 1.082 158 Y CB 2.098 40.513 38.460 -0.075 0.000 1.264 158 Y HN 0.791 nan 8.280 nan 0.000 0.478 159 R N 1.823 122.452 120.500 0.216 0.000 2.346 159 R HA 0.472 4.812 4.340 0.000 0.000 0.311 159 R C -2.008 174.150 176.300 -0.237 0.000 0.983 159 R CA -0.358 55.682 56.100 -0.099 0.000 0.880 159 R CB 0.612 30.786 30.300 -0.210 0.000 1.100 159 R HN 0.729 nan 8.270 nan 0.000 0.453 160 Y N 1.688 121.895 120.300 -0.154 0.000 2.499 160 Y HA 0.241 4.791 4.550 0.000 0.000 0.347 160 Y C 0.732 176.446 175.900 -0.310 0.000 0.987 160 Y CA -0.662 57.323 58.100 -0.192 0.000 1.044 160 Y CB 2.426 40.799 38.460 -0.145 0.000 1.245 160 Y HN 0.677 nan 8.280 nan 0.000 0.461 161 N N 1.143 119.653 118.700 -0.318 0.000 2.354 161 N HA 0.257 4.997 4.740 0.000 0.000 0.179 161 N C -0.516 174.620 175.510 -0.624 0.000 1.021 161 N CA 0.676 53.313 53.050 -0.687 0.000 0.887 161 N CB 0.346 37.861 38.487 -1.619 0.000 0.974 161 N HN 0.565 nan 8.380 nan 0.000 0.437 162 A N 0.346 122.914 122.820 -0.421 0.000 2.577 162 A HA 0.663 4.983 4.320 0.000 0.000 0.297 162 A C -1.502 175.945 177.584 -0.228 0.000 1.060 162 A CA -0.557 51.327 52.037 -0.255 0.000 0.697 162 A CB 1.686 20.552 19.000 -0.223 0.000 1.281 162 A HN 0.002 nan 8.150 nan 0.000 0.402 163 K N 0.559 120.796 120.400 -0.271 0.000 2.557 163 K HA 0.782 5.102 4.320 0.000 0.000 0.261 163 K C -1.352 175.037 176.600 -0.351 0.000 0.932 163 K CA 0.483 56.479 56.287 -0.485 0.000 0.829 163 K CB 2.002 33.983 32.500 -0.866 0.000 1.358 163 K HN 1.796 nan 8.250 nan 0.000 0.430 164 A N 4.400 127.012 122.820 -0.348 0.000 2.371 164 A HA 0.851 5.171 4.320 0.000 0.000 0.311 164 A C -0.858 176.565 177.584 -0.270 0.000 1.068 164 A CA -0.783 51.111 52.037 -0.239 0.000 0.744 164 A CB 0.343 19.251 19.000 -0.153 0.000 1.239 164 A HN 0.793 nan 8.150 nan 0.000 0.435 165 I N -0.755 119.690 120.570 -0.207 0.000 2.828 165 I HA 0.965 5.135 4.170 0.000 0.000 0.302 165 I C 0.221 176.291 176.117 -0.080 0.000 1.101 165 I CA -0.276 60.925 61.300 -0.165 0.000 1.031 165 I CB 2.242 40.137 38.000 -0.174 0.000 1.231 165 I HN 1.669 nan 8.210 nan 0.000 0.427 166 G N 3.197 111.971 108.800 -0.044 0.000 2.396 166 G HA2 -0.128 3.832 3.960 0.000 0.000 0.254 166 G HA3 -0.128 3.832 3.960 0.000 0.000 0.254 166 G C 0.312 175.200 174.900 -0.020 0.000 1.248 166 G CA 0.136 45.223 45.100 -0.022 0.000 1.033 166 G HN 1.388 nan 8.290 nan 0.000 0.502 167 S N -0.624 115.067 115.700 -0.014 0.000 2.377 167 S HA 0.034 4.504 4.470 0.000 0.000 0.224 167 S C 2.327 176.917 174.600 -0.016 0.000 1.042 167 S CA 2.512 60.705 58.200 -0.011 0.000 1.086 167 S CB -0.915 62.280 63.200 -0.009 0.000 0.995 167 S HN 2.304 nan 8.310 nan 0.000 0.428 168 G N 1.021 109.808 108.800 -0.021 0.000 3.327 168 G HA2 0.311 4.271 3.960 0.000 0.000 0.240 168 G HA3 0.311 4.271 3.960 0.000 0.000 0.240 168 G C 1.254 176.134 174.900 -0.033 0.000 1.222 168 G CA 0.445 45.531 45.100 -0.023 0.000 0.871 168 G HN 0.705 nan 8.290 nan 0.000 0.525 169 S N 1.763 117.437 115.700 -0.043 0.000 2.353 169 S HA -0.224 4.246 4.470 0.000 0.000 0.222 169 S C 2.148 176.713 174.600 -0.058 0.000 1.035 169 S CA 1.634 59.795 58.200 -0.065 0.000 1.025 169 S CB -0.327 62.824 63.200 -0.082 0.000 0.902 169 S HN 0.510 nan 8.310 nan 0.000 0.440 170 E N 2.520 122.697 120.200 -0.040 0.000 2.130 170 E HA -0.135 4.215 4.350 0.000 0.000 0.196 170 E C 2.115 178.699 176.600 -0.027 0.000 0.998 170 E CA 1.716 58.098 56.400 -0.031 0.000 0.806 170 E CB -1.502 28.188 29.700 -0.017 0.000 0.738 170 E HN 0.614 nan 8.360 nan 0.000 0.459 171 G N 1.300 110.086 108.800 -0.024 0.000 2.404 171 G HA2 -0.039 3.921 3.960 0.000 0.000 0.214 171 G HA3 -0.039 3.921 3.960 0.000 0.000 0.214 171 G C 1.878 176.765 174.900 -0.022 0.000 1.189 171 G CA 1.539 46.628 45.100 -0.018 0.000 0.789 171 G HN 0.510 nan 8.290 nan 0.000 0.533 172 A N 0.193 122.995 122.820 -0.031 0.000 1.940 172 A HA -0.138 4.182 4.320 0.000 0.000 0.219 172 A C 2.308 179.867 177.584 -0.042 0.000 1.176 172 A CA 2.364 54.380 52.037 -0.035 0.000 0.631 172 A CB -0.426 18.545 19.000 -0.047 0.000 0.814 172 A HN 0.408 nan 8.150 nan 0.000 0.446 173 Q N -0.321 119.444 119.800 -0.059 0.000 2.119 173 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 173 Q C 2.056 178.038 176.000 -0.030 0.000 0.972 173 Q CA 1.868 57.630 55.803 -0.069 0.000 0.847 173 Q CB -0.608 28.074 28.738 -0.094 0.000 0.903 173 Q HN 0.567 nan 8.270 nan 0.000 0.433 174 A N -0.002 122.807 122.820 -0.019 0.000 1.902 174 A HA -0.211 4.109 4.320 0.000 0.000 0.217 174 A C 2.026 179.615 177.584 0.009 0.000 1.181 174 A CA 1.763 53.798 52.037 -0.003 0.000 0.623 174 A CB -0.699 18.299 19.000 -0.003 0.000 0.818 174 A HN 0.478 nan 8.150 nan 0.000 0.443 175 E N 0.257 120.460 120.200 0.005 0.000 2.017 175 E HA -0.157 4.193 4.350 0.000 0.000 0.193 175 E C 1.845 178.466 176.600 0.035 0.000 0.997 175 E CA 1.489 57.898 56.400 0.015 0.000 0.804 175 E CB -0.443 29.262 29.700 0.008 0.000 0.757 175 E HN 0.559 nan 8.360 nan 0.000 0.448 176 L N 0.283 121.525 121.223 0.032 0.000 2.129 176 L HA -0.199 4.141 4.340 0.000 0.000 0.212 176 L C 2.450 179.384 176.870 0.107 0.000 1.087 176 L CA 0.504 55.386 54.840 0.069 0.000 0.757 176 L CB -0.533 41.538 42.059 0.019 0.000 0.896 176 L HN 0.320 nan 8.230 nan 0.000 0.434 177 L N 0.074 121.336 121.223 0.066 0.000 2.127 177 L HA -0.208 4.132 4.340 0.000 0.000 0.211 177 L C 2.173 179.105 176.870 0.103 0.000 1.089 177 L CA 1.807 56.694 54.840 0.078 0.000 0.757 177 L CB -1.036 41.049 42.059 0.044 0.000 0.899 177 L HN 0.453 nan 8.230 nan 0.000 0.434 178 N N -0.893 117.857 118.700 0.083 0.000 2.333 178 N HA -0.073 4.667 4.740 0.000 0.000 0.183 178 N C 1.549 177.104 175.510 0.075 0.000 1.030 178 N CA 0.547 53.639 53.050 0.069 0.000 0.867 178 N CB 0.016 38.528 38.487 0.041 0.000 1.027 178 N HN 0.266 nan 8.380 nan 0.000 0.435 179 E N 0.441 120.687 120.200 0.078 0.000 2.110 179 E HA -0.150 4.200 4.350 0.000 0.000 0.193 179 E C 0.764 177.406 176.600 0.069 0.000 0.988 179 E CA 0.462 56.898 56.400 0.061 0.000 0.804 179 E CB -0.180 29.556 29.700 0.059 0.000 0.745 179 E HN 0.349 nan 8.360 nan 0.000 0.458 185 T N -1.609 112.901 114.554 -0.072 0.000 2.936 185 T HA 0.431 4.781 4.350 0.000 0.000 0.282 185 T C 0.656 175.334 174.700 -0.037 0.000 1.003 185 T CA -0.677 61.394 62.100 -0.048 0.000 1.005 185 T CB 1.693 70.537 68.868 -0.040 0.000 1.097 185 T HN 0.469 nan 8.240 nan 0.000 0.532 186 L N 0.910 122.111 121.223 -0.037 0.000 2.012 186 L HA 0.017 4.357 4.340 0.000 0.000 0.210 186 L C 2.637 179.507 176.870 -0.001 0.000 1.073 186 L CA 1.835 56.659 54.840 -0.027 0.000 0.748 186 L CB -0.762 41.276 42.059 -0.035 0.000 0.891 186 L HN 0.702 nan 8.230 nan 0.000 0.431 187 K N -0.358 120.037 120.400 -0.009 0.000 2.063 187 K HA -0.198 4.122 4.320 0.000 0.000 0.208 187 K C 1.959 178.559 176.600 -0.000 0.000 1.048 187 K CA 1.883 58.169 56.287 -0.003 0.000 0.928 187 K CB -0.177 32.312 32.500 -0.017 0.000 0.713 187 K HN 0.549 nan 8.250 nan 0.000 0.442 188 E N 0.312 120.503 120.200 -0.014 0.000 2.077 188 E HA -0.175 4.175 4.350 0.000 0.000 0.193 188 E C 2.009 178.608 176.600 -0.002 0.000 0.989 188 E CA 1.078 57.468 56.400 -0.018 0.000 0.800 188 E CB -0.111 29.564 29.700 -0.042 0.000 0.746 188 E HN 0.291 nan 8.360 nan 0.000 0.452 189 A N 1.531 124.356 122.820 0.008 0.000 1.930 189 A HA -0.224 4.096 4.320 0.000 0.000 0.217 189 A C 1.922 179.527 177.584 0.035 0.000 1.175 189 A CA 1.327 53.385 52.037 0.035 0.000 0.627 189 A CB -0.345 18.683 19.000 0.047 0.000 0.815 189 A HN 0.175 nan 8.150 nan 0.000 0.443 190 E N -0.223 120.000 120.200 0.039 0.000 2.031 190 E HA -0.176 4.174 4.350 0.000 0.000 0.193 190 E C 1.817 178.442 176.600 0.041 0.000 0.994 190 E CA 1.166 57.601 56.400 0.058 0.000 0.800 190 E CB -0.274 29.487 29.700 0.102 0.000 0.752 190 E HN 0.389 nan 8.360 nan 0.000 0.447 191 L N 0.672 121.912 121.223 0.029 0.000 2.083 191 L HA -0.154 4.186 4.340 0.000 0.000 0.209 191 L C 2.445 179.324 176.870 0.015 0.000 1.083 191 L CA 1.146 55.998 54.840 0.019 0.000 0.752 191 L CB -1.165 40.899 42.059 0.009 0.000 0.899 191 L HN 0.220 nan 8.230 nan 0.000 0.433 192 L N -0.654 120.580 121.223 0.018 0.000 2.017 192 L HA -0.148 4.192 4.340 0.000 0.000 0.208 192 L C 2.518 179.399 176.870 0.018 0.000 1.073 192 L CA 1.494 56.346 54.840 0.021 0.000 0.745 192 L CB -0.625 41.454 42.059 0.034 0.000 0.894 192 L HN -0.019 nan 8.230 nan 0.000 0.432 193 V N -0.746 119.178 119.914 0.018 0.000 2.261 193 V HA -0.286 3.834 4.120 0.000 0.000 0.246 193 V C 2.534 178.628 176.094 -0.000 0.000 1.047 193 V CA 1.623 63.925 62.300 0.004 0.000 1.015 193 V CB -0.665 31.155 31.823 -0.006 0.000 0.642 193 V HN 0.373 nan 8.190 nan 0.000 0.446 194 L N 0.119 121.346 121.223 0.006 0.000 2.079 194 L HA -0.175 4.165 4.340 0.000 0.000 0.210 194 L C 2.409 179.282 176.870 0.004 0.000 1.081 194 L CA 1.984 56.828 54.840 0.007 0.000 0.752 194 L CB -1.036 41.033 42.059 0.017 0.000 0.896 194 L HN 0.363 nan 8.230 nan 0.000 0.433 195 K N -0.591 119.812 120.400 0.005 0.000 2.001 195 K HA -0.163 4.157 4.320 0.000 0.000 0.208 195 K C 1.987 178.587 176.600 0.000 0.000 1.048 195 K CA 1.352 57.641 56.287 0.003 0.000 0.932 195 K CB 0.003 32.506 32.500 0.005 0.000 0.715 195 K HN 0.156 nan 8.250 nan 0.000 0.437 196 I N 1.999 122.569 120.570 -0.000 0.000 2.226 196 I HA -0.257 3.913 4.170 0.000 0.000 0.245 196 I C 2.393 178.504 176.117 -0.010 0.000 1.100 196 I CA 1.174 62.471 61.300 -0.005 0.000 1.374 196 I CB -1.263 36.733 38.000 -0.007 0.000 1.057 196 I HN 0.257 nan 8.210 nan 0.000 0.413 197 L N 0.508 121.725 121.223 -0.011 0.000 2.017 197 L HA -0.244 4.096 4.340 0.000 0.000 0.208 197 L C 2.683 179.548 176.870 -0.009 0.000 1.073 197 L CA 1.545 56.378 54.840 -0.013 0.000 0.745 197 L CB -0.543 41.508 42.059 -0.013 0.000 0.894 197 L HN 0.261 nan 8.230 nan 0.000 0.432 198 K N -0.047 120.350 120.400 -0.005 0.000 2.074 198 K HA -0.256 4.064 4.320 0.000 0.000 0.209 198 K C 2.087 178.684 176.600 -0.004 0.000 1.048 198 K CA 1.697 57.982 56.287 -0.003 0.000 0.926 198 K CB -0.015 32.484 32.500 -0.001 0.000 0.713 198 K HN 0.378 nan 8.250 nan 0.000 0.444 199 Q N 0.072 119.869 119.800 -0.005 0.000 2.020 199 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 199 Q C 2.213 178.209 176.000 -0.006 0.000 0.982 199 Q CA 2.053 57.853 55.803 -0.005 0.000 0.838 199 Q CB -0.206 28.529 28.738 -0.005 0.000 0.899 199 Q HN 0.416 nan 8.270 nan 0.000 0.423 200 V N -2.091 117.817 119.914 -0.009 0.000 2.871 200 V HA 0.022 4.142 4.120 0.000 0.000 0.256 200 V C 1.117 177.205 176.094 -0.009 0.000 1.082 200 V CA 0.483 62.777 62.300 -0.011 0.000 1.105 200 V CB -0.476 31.338 31.823 -0.016 0.000 0.713 200 V HN 0.173 nan 8.190 nan 0.000 0.473 201 M N 1.824 121.419 119.600 -0.009 0.000 2.219 201 M HA 0.228 4.708 4.480 0.000 0.000 0.353 201 M C 0.621 176.918 176.300 -0.005 0.000 1.304 201 M CA 0.268 55.564 55.300 -0.007 0.000 1.115 201 M CB 0.440 33.036 32.600 -0.006 0.000 1.664 201 M HN 0.337 nan 8.290 nan 0.000 0.459 206 K N 2.056 122.455 120.400 -0.001 0.000 2.315 206 K HA 0.211 4.531 4.320 0.000 0.000 0.291 206 K C 0.217 176.817 176.600 0.000 0.000 1.074 206 K CA -0.265 56.022 56.287 -0.001 0.000 0.936 206 K CB 0.130 32.630 32.500 -0.000 0.000 1.049 206 K HN 0.555 nan 8.250 nan 0.000 0.471 207 L N 5.875 127.097 121.223 -0.000 0.000 2.628 207 L HA -0.082 4.258 4.340 0.000 0.000 0.274 207 L C -0.359 176.513 176.870 0.003 0.000 1.209 207 L CA 0.572 55.412 54.840 0.001 0.000 0.930 207 L CB 0.064 42.123 42.059 0.000 0.000 1.183 207 L HN 0.801 nan 8.230 nan 0.000 0.492 208 D N 3.964 124.366 120.400 0.004 0.000 2.636 208 D HA 0.134 4.774 4.640 0.000 0.000 0.275 208 D C -0.863 175.442 176.300 0.008 0.000 1.130 208 D CA -0.752 53.252 54.000 0.006 0.000 1.031 208 D CB 0.688 41.491 40.800 0.004 0.000 1.451 208 D HN 0.481 nan 8.370 nan 0.000 0.505 209 E N 0.764 120.971 120.200 0.011 0.000 1.858 209 E HA 0.371 4.721 4.350 0.000 0.000 0.278 209 E C 0.203 176.811 176.600 0.013 0.000 1.172 209 E CA -0.144 56.265 56.400 0.015 0.000 1.127 209 E CB -1.193 28.518 29.700 0.018 0.000 1.084 209 E HN 0.797 nan 8.360 nan 0.000 0.455 210 A N 2.528 125.349 122.820 0.001 0.000 2.767 210 A HA -0.248 4.072 4.320 0.000 0.000 0.612 210 A C -0.089 177.493 177.584 -0.004 0.000 1.827 210 A CA 1.298 53.333 52.037 -0.004 0.000 2.094 210 A CB -0.552 18.446 19.000 -0.003 0.000 2.079 210 A HN 0.856 nan 8.150 nan 0.000 0.585 211 Q N 0.281 120.071 119.800 -0.016 0.000 2.315 211 Q HA 0.759 5.099 4.340 0.000 0.000 0.273 211 Q C -1.451 174.503 176.000 -0.077 0.000 1.053 211 Q CA -0.807 54.980 55.803 -0.028 0.000 0.817 211 Q CB 1.365 30.092 28.738 -0.019 0.000 1.326 211 Q HN 0.869 nan 8.270 nan 0.000 0.423 212 L N 1.961 123.107 121.223 -0.128 0.000 2.319 212 L HA 0.793 5.133 4.340 0.000 0.000 0.267 212 L C -0.530 175.932 176.870 -0.680 0.000 1.011 212 L CA -0.644 53.998 54.840 -0.330 0.000 0.818 212 L CB 2.214 44.116 42.059 -0.262 0.000 1.316 212 L HN 0.952 nan 8.230 nan 0.000 0.432 213 S N 0.031 115.191 115.700 -0.900 0.000 2.611 213 S HA 0.751 5.221 4.470 0.000 0.000 0.268 213 S C -0.981 173.191 174.600 -0.714 0.000 1.156 213 S CA -0.832 56.796 58.200 -0.953 0.000 0.817 213 S CB 1.683 64.555 63.200 -0.547 0.000 1.122 213 S HN 0.995 nan 8.310 nan 0.000 0.466 214 C N 0.583 119.595 119.300 -0.481 0.000 3.321 214 C HA 0.879 5.339 4.460 0.000 0.000 0.329 214 C C -1.556 173.387 174.990 -0.078 0.000 1.394 214 C CA -0.739 58.179 59.018 -0.167 0.000 1.291 214 C CB 0.833 28.574 27.740 0.001 0.000 1.606 214 C HN 1.202 nan 8.230 nan 0.000 0.463 215 I N 3.103 123.712 120.570 0.066 0.000 2.478 215 I HA 0.693 4.863 4.170 0.000 0.000 0.287 215 I C -0.391 175.848 176.117 0.203 0.000 1.042 215 I CA 0.307 61.719 61.300 0.187 0.000 1.067 215 I CB 1.913 40.108 38.000 0.326 0.000 1.233 215 I HN 1.201 nan 8.210 nan 0.000 0.431 216 T N 3.067 117.747 114.554 0.209 0.000 2.893 216 T HA 0.374 4.724 4.350 0.000 0.000 0.291 216 T C 0.795 175.611 174.700 0.193 0.000 1.028 216 T CA -0.795 61.452 62.100 0.245 0.000 0.995 216 T CB 2.421 71.349 68.868 0.100 0.000 1.051 216 T HN 0.719 nan 8.240 nan 0.000 0.470 217 K N 0.581 121.028 120.400 0.079 0.000 2.152 217 K HA -0.201 4.119 4.320 0.000 0.000 0.206 217 K C 2.039 178.600 176.600 -0.065 0.000 1.048 217 K CA 1.497 57.622 56.287 -0.270 0.000 0.933 217 K CB -0.031 32.089 32.500 -0.634 0.000 0.721 217 K HN 0.761 nan 8.250 nan 0.000 0.447 218 Q N 0.066 119.867 119.800 0.003 0.000 2.062 218 Q HA -0.122 4.218 4.340 0.000 0.000 0.196 218 Q C 0.297 176.316 176.000 0.033 0.000 0.967 218 Q CA 1.941 57.754 55.803 0.015 0.000 0.832 218 Q CB 0.323 29.072 28.738 0.019 0.000 0.899 218 Q HN 0.355 nan 8.270 nan 0.000 0.442 219 D N -0.929 119.501 120.400 0.050 0.000 2.431 219 D HA 0.255 4.895 4.640 0.000 0.000 0.213 219 D C 0.286 176.639 176.300 0.088 0.000 1.130 219 D CA 0.600 54.633 54.000 0.055 0.000 0.834 219 D CB 1.024 41.847 40.800 0.038 0.000 0.985 219 D HN 0.459 nan 8.370 nan 0.000 0.504 220 G N 1.389 110.262 108.800 0.121 0.000 2.569 220 G HA2 -0.305 3.655 3.960 0.000 0.000 0.259 220 G HA3 -0.305 3.655 3.960 0.000 0.000 0.259 220 G C -0.349 174.677 174.900 0.210 0.000 1.263 220 G CA -0.466 44.747 45.100 0.188 0.000 0.928 220 G HN 0.281 nan 8.290 nan 0.000 0.572 221 F N 2.416 122.427 119.950 0.101 0.000 2.438 221 F HA 0.671 5.198 4.527 -0.000 0.000 0.356 221 F C 0.352 176.194 175.800 0.071 0.000 1.099 221 F CA -0.268 57.778 58.000 0.077 0.000 1.185 221 F CB 0.735 39.768 39.000 0.054 0.000 1.115 221 F HN 0.380 nan 8.300 nan 0.000 0.526 222 K N 7.921 127.920 120.400 -0.669 0.000 2.464 222 K HA 0.440 4.760 4.320 0.000 0.000 0.253 222 K C -1.195 175.046 176.600 -0.598 0.000 0.933 222 K CA -0.571 55.456 56.287 -0.433 0.000 0.801 222 K CB 2.585 35.029 32.500 -0.093 0.000 1.271 222 K HN 0.647 nan 8.250 nan 0.000 0.430 223 I N 3.387 123.752 120.570 -0.341 0.000 2.312 223 I HA 0.252 4.422 4.170 0.000 0.000 0.290 223 I C 0.084 176.219 176.117 0.030 0.000 1.008 223 I CA -0.853 60.309 61.300 -0.230 0.000 1.226 223 I CB 0.486 38.429 38.000 -0.095 0.000 1.371 223 I HN 0.393 nan 8.210 nan 0.000 0.468 224 Y N 5.126 125.350 120.300 -0.126 0.000 2.717 224 Y HA -0.061 4.489 4.550 -0.000 0.000 0.330 224 Y C 1.042 176.911 175.900 -0.051 0.000 1.217 224 Y CA -1.037 57.015 58.100 -0.080 0.000 1.506 224 Y CB 0.349 38.769 38.460 -0.068 0.000 1.268 224 Y HN 0.574 nan 8.280 nan 0.000 0.561 225 D N 2.206 122.673 120.400 0.112 0.000 2.344 225 D HA -0.015 4.625 4.640 0.000 0.000 0.244 225 D C 0.099 176.432 176.300 0.054 0.000 1.134 225 D CA -0.404 53.631 54.000 0.058 0.000 0.930 225 D CB 0.719 41.536 40.800 0.027 0.000 1.175 225 D HN 0.638 nan 8.370 nan 0.000 0.437 226 N N 0.301 119.023 118.700 0.037 0.000 2.091 226 N HA -0.241 4.499 4.740 0.000 0.000 0.193 226 N C 1.141 176.663 175.510 0.021 0.000 1.021 226 N CA 1.494 54.562 53.050 0.030 0.000 0.862 226 N CB -0.044 38.455 38.487 0.020 0.000 1.018 226 N HN 0.481 nan 8.380 nan 0.000 0.429 227 E N 1.098 121.304 120.200 0.010 0.000 2.058 227 E HA -0.183 4.167 4.350 0.000 0.000 0.194 227 E C 1.828 178.422 176.600 -0.011 0.000 0.997 227 E CA 1.053 57.452 56.400 -0.002 0.000 0.801 227 E CB -0.095 29.600 29.700 -0.009 0.000 0.746 227 E HN 0.311 nan 8.360 nan 0.000 0.450 228 K N -0.080 120.308 120.400 -0.019 0.000 2.057 228 K HA -0.130 4.190 4.320 0.000 0.000 0.207 228 K C 1.940 178.527 176.600 -0.021 0.000 1.049 228 K CA 1.740 57.993 56.287 -0.057 0.000 0.931 228 K CB -0.147 32.276 32.500 -0.127 0.000 0.714 228 K HN 0.078 nan 8.250 nan 0.000 0.440 229 T N 0.587 115.168 114.554 0.045 0.000 2.857 229 T HA -0.040 4.310 4.350 0.000 0.000 0.266 229 T C 1.802 176.524 174.700 0.038 0.000 1.048 229 T CA 1.065 63.213 62.100 0.080 0.000 1.139 229 T CB -0.221 68.709 68.868 0.103 0.000 0.874 229 T HN 0.418 nan 8.240 nan 0.000 0.455 230 A N 1.843 124.676 122.820 0.021 0.000 1.908 230 A HA -0.182 4.138 4.320 0.000 0.000 0.218 230 A C 2.150 179.736 177.584 0.004 0.000 1.181 230 A CA 1.718 53.762 52.037 0.011 0.000 0.627 230 A CB -0.523 18.481 19.000 0.006 0.000 0.818 230 A HN 0.602 nan 8.150 nan 0.000 0.445 231 E N -0.333 119.865 120.200 -0.004 0.000 2.150 231 E HA -0.080 4.270 4.350 0.000 0.000 0.193 231 E C 1.847 178.441 176.600 -0.009 0.000 0.985 231 E CA 0.863 57.256 56.400 -0.012 0.000 0.814 231 E CB -0.242 29.442 29.700 -0.026 0.000 0.752 231 E HN 0.621 nan 8.360 nan 0.000 0.466 232 L N 0.921 122.144 121.223 -0.001 0.000 2.217 232 L HA -0.011 4.329 4.340 0.000 0.000 0.211 232 L C 1.517 178.395 176.870 0.013 0.000 1.107 232 L CA 0.246 55.091 54.840 0.008 0.000 0.783 232 L CB -0.062 42.017 42.059 0.035 0.000 0.919 232 L HN 0.082 nan 8.230 nan 0.000 0.442 236 E N 1.544 121.742 120.200 -0.005 0.000 2.209 236 E HA -0.142 4.208 4.350 0.000 0.000 0.196 236 E C 1.804 178.402 176.600 -0.004 0.000 0.993 236 E CA 1.092 57.489 56.400 -0.006 0.000 0.819 236 E CB 0.140 29.835 29.700 -0.009 0.000 0.745 236 E HN 0.400 nan 8.360 nan 0.000 0.477 237 L N 0.784 122.006 121.223 -0.001 0.000 2.049 237 L HA -0.139 4.201 4.340 0.000 0.000 0.203 237 L C 2.616 179.485 176.870 -0.001 0.000 1.074 237 L CA 1.464 56.304 54.840 0.000 0.000 0.749 237 L CB -0.413 41.648 42.059 0.004 0.000 0.907 237 L HN 0.110 nan 8.230 nan 0.000 0.439 238 K N 0.123 120.523 120.400 -0.001 0.000 2.127 238 K HA -0.268 4.052 4.320 0.000 0.000 0.208 238 K C 1.738 178.336 176.600 -0.003 0.000 1.047 238 K CA 2.027 58.313 56.287 -0.002 0.000 0.927 238 K CB 0.005 32.504 32.500 -0.001 0.000 0.716 238 K HN 0.451 nan 8.250 nan 0.000 0.450 239 E N 0.170 120.368 120.200 -0.004 0.000 2.028 239 E HA -0.133 4.217 4.350 0.000 0.000 0.190 239 E C 2.006 178.602 176.600 -0.005 0.000 0.984 239 E CA 1.200 57.597 56.400 -0.005 0.000 0.800 239 E CB 0.104 29.800 29.700 -0.006 0.000 0.758 239 E HN 0.260 nan 8.360 nan 0.000 0.448 240 K N 0.765 121.161 120.400 -0.006 0.000 2.147 240 K HA -0.146 4.174 4.320 0.000 0.000 0.205 240 K C 2.012 178.609 176.600 -0.006 0.000 1.049 240 K CA 0.988 57.272 56.287 -0.007 0.000 0.936 240 K CB 0.007 32.502 32.500 -0.007 0.000 0.722 240 K HN 0.184 nan 8.250 nan 0.000 0.446 241 E N 0.650 120.848 120.200 -0.004 0.000 2.028 241 E HA -0.126 4.224 4.350 0.000 0.000 0.190 241 E C 1.990 178.587 176.600 -0.004 0.000 0.984 241 E CA 0.967 57.365 56.400 -0.004 0.000 0.800 241 E CB -0.088 29.610 29.700 -0.002 0.000 0.758 241 E HN 0.273 nan 8.360 nan 0.000 0.448 242 A N 1.273 124.091 122.820 -0.004 0.000 2.216 242 A HA 0.025 4.345 4.320 0.000 0.000 0.214 242 A C 2.185 179.767 177.584 -0.004 0.000 1.160 242 A CA 1.137 53.172 52.037 -0.004 0.000 0.725 242 A CB -0.367 18.631 19.000 -0.003 0.000 0.784 242 A HN 0.251 nan 8.150 nan 0.000 0.472 243 A N -1.646 121.172 122.820 -0.005 0.000 2.168 243 A HA 0.257 4.577 4.320 0.000 0.000 0.215 243 A C 0.841 178.422 177.584 -0.005 0.000 1.152 243 A CA 0.998 53.032 52.037 -0.005 0.000 0.716 243 A CB 0.015 19.011 19.000 -0.006 0.000 0.794 243 A HN 0.408 nan 8.150 nan 0.000 0.465 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440