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 1sie_1_E DATA FIRST_RESID 17 DATA SEQUENCE KACPRPAPVP KLLIKGGMEV LDLVTGPDSV TEIEAFLNPR MGQPPTPESL DATA SEQUENCE TEGGQYYGWS RGINLATSDT EDSPGNNTLP TWSMAKLQLP MLNEDLTCDT DATA SEQUENCE LQMWEAVSVK TEVVGSGSLL DVHGFNKPTD TVNTKGISTP VEGSQYHVFA DATA SEQUENCE VGGEPLDLQG LVTDARTKYK EEGVVTIKTI TKKDMVNKDQ VLNPISKAKL DATA SEQUENCE DKDGMYPVEI WHPDPAKNEN TRYFGNYTGG TTTPPVLQFT NTLTTVLLDE DATA SEQUENCE NGVGPLCKGE GLYLSCVDIM GWRVTRNYDV HHWRGLPRYF KITLRKRWVK DATA SEQUENCE NPYPMASLIS SLFNNMLPQV QGQPMEGENT QVEEVRVYDG TEPVPGDPDM DATA SEQUENCE TRYVDRFGKT KTVFPGN 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.601 176.600 0.002 0.000 0.988 17 K CA 0.000 56.288 56.287 0.001 0.000 0.838 17 K CB 0.000 32.501 32.500 0.001 0.000 1.064 18 A N 1.301 124.122 122.820 0.002 0.000 2.610 18 A HA -0.211 4.109 4.320 -0.000 0.000 0.299 18 A C 0.401 177.986 177.584 0.002 0.000 1.487 18 A CA 0.869 52.907 52.037 0.002 0.000 0.743 18 A CB -3.250 15.751 19.000 0.002 0.000 1.070 18 A HN 0.714 nan 8.150 nan 0.000 0.439 19 C N -1.104 118.197 119.300 0.002 0.000 1.362 19 C HA 0.278 4.738 4.460 -0.000 0.000 0.472 19 C C -0.665 174.326 174.990 0.002 0.000 1.439 19 C CA -0.497 58.522 59.018 0.002 0.000 1.692 19 C CB -1.765 25.977 27.740 0.002 0.000 3.104 19 C HN 0.784 nan 8.230 nan 0.000 0.586 20 P HA -0.063 nan 4.420 nan 0.000 0.271 20 P C 0.129 177.430 177.300 0.003 0.000 1.164 20 P CA 0.815 63.916 63.100 0.002 0.000 0.758 20 P CB 0.392 32.093 31.700 0.002 0.000 0.769 21 R N 3.780 124.282 120.500 0.003 0.000 2.220 21 R HA 0.251 4.591 4.340 -0.000 0.000 0.340 21 R C -1.215 175.087 176.300 0.004 0.000 1.076 21 R CA -1.543 54.559 56.100 0.004 0.000 0.920 21 R CB -1.076 29.226 30.300 0.004 0.000 1.062 21 R HN 0.468 nan 8.270 nan 0.000 0.469 22 P HA -0.013 nan 4.420 nan 0.000 0.282 22 P C -0.683 176.619 177.300 0.004 0.000 1.273 22 P CA -0.486 62.616 63.100 0.004 0.000 0.809 22 P CB 0.444 32.147 31.700 0.004 0.000 1.246 23 A N 0.491 123.314 122.820 0.004 0.000 2.515 23 A HA 0.266 4.586 4.320 -0.000 0.000 0.263 23 A C -1.761 175.827 177.584 0.006 0.000 1.096 23 A CA -0.741 51.298 52.037 0.004 0.000 0.769 23 A CB -1.406 17.596 19.000 0.004 0.000 1.040 23 A HN 0.309 nan 8.150 nan 0.000 0.505 24 P HA 0.264 nan 4.420 nan 0.000 0.231 24 P C -0.676 176.629 177.300 0.009 0.000 1.811 24 P CA -0.098 63.007 63.100 0.008 0.000 1.051 24 P CB 0.079 31.784 31.700 0.008 0.000 1.951 25 V N 2.692 122.611 119.914 0.009 0.000 2.834 25 V HA 0.308 4.428 4.120 -0.000 0.000 0.301 25 V C -1.397 174.704 176.094 0.013 0.000 1.066 25 V CA -1.756 60.551 62.300 0.010 0.000 1.052 25 V CB 0.155 31.984 31.823 0.009 0.000 1.021 25 V HN 0.353 nan 8.190 nan 0.000 0.480 26 P HA 0.178 nan 4.420 nan 0.000 0.276 26 P C -0.605 176.706 177.300 0.019 0.000 1.243 26 P CA -0.593 62.518 63.100 0.018 0.000 0.768 26 P CB 0.630 32.343 31.700 0.020 0.000 0.856 27 K N 3.814 124.225 120.400 0.019 0.000 2.367 27 K HA -0.009 4.311 4.320 -0.000 0.000 0.275 27 K C -0.350 176.262 176.600 0.021 0.000 1.125 27 K CA -0.032 56.267 56.287 0.019 0.000 1.133 27 K CB -0.873 31.639 32.500 0.020 0.000 0.875 27 K HN 0.428 nan 8.250 nan 0.000 0.467 28 L N 5.725 126.960 121.223 0.019 0.000 2.360 28 L HA 0.180 4.520 4.340 -0.000 0.000 0.276 28 L C 0.333 177.215 176.870 0.020 0.000 1.121 28 L CA 0.237 55.089 54.840 0.020 0.000 0.845 28 L CB 0.588 42.658 42.059 0.018 0.000 1.143 28 L HN 0.908 nan 8.230 nan 0.000 0.452 29 L N 5.913 127.150 121.223 0.023 0.000 2.162 29 L HA 0.313 4.653 4.340 -0.000 0.000 0.205 29 L C 0.490 177.372 176.870 0.020 0.000 1.086 29 L CA 0.503 55.357 54.840 0.023 0.000 0.778 29 L CB 0.219 42.295 42.059 0.028 0.000 0.928 29 L HN 0.716 nan 8.230 nan 0.000 0.446 30 I N -0.954 119.628 120.570 0.020 0.000 2.624 30 I HA 0.088 4.258 4.170 -0.000 0.000 0.293 30 I C -1.486 174.639 176.117 0.014 0.000 1.774 30 I CA -0.765 60.545 61.300 0.016 0.000 1.013 30 I CB 1.101 39.110 38.000 0.016 0.000 1.557 30 I HN -0.046 nan 8.210 nan 0.000 0.509 31 K N 6.234 126.641 120.400 0.012 0.000 2.211 31 K HA 1.014 5.334 4.320 -0.000 0.000 0.237 31 K C -0.235 176.369 176.600 0.006 0.000 1.002 31 K CA 0.271 56.564 56.287 0.010 0.000 0.885 31 K CB 2.220 34.727 32.500 0.013 0.000 1.136 31 K HN 1.058 nan 8.250 nan 0.000 0.448 32 G N -0.192 108.609 108.800 0.002 0.000 2.373 32 G HA2 0.316 4.276 3.960 -0.000 0.000 0.250 32 G HA3 0.316 4.276 3.960 -0.000 0.000 0.250 32 G C -0.726 174.168 174.900 -0.010 0.000 1.304 32 G CA -0.566 44.533 45.100 -0.002 0.000 0.948 32 G HN 0.882 nan 8.290 nan 0.000 0.474 33 G N -1.440 107.351 108.800 -0.015 0.000 2.568 33 G HA2 0.519 4.479 3.960 -0.000 0.000 0.293 33 G HA3 0.519 4.479 3.960 -0.000 0.000 0.293 33 G C 1.344 176.221 174.900 -0.038 0.000 1.347 33 G CA 0.118 45.202 45.100 -0.027 0.000 1.039 33 G HN 0.484 nan 8.290 nan 0.000 0.523 34 M N 0.609 120.177 119.600 -0.053 0.000 2.103 34 M HA -0.163 4.316 4.480 -0.000 0.000 0.255 34 M C 2.625 178.898 176.300 -0.046 0.000 1.074 34 M CA 1.905 57.165 55.300 -0.066 0.000 1.090 34 M CB -1.309 31.246 32.600 -0.075 0.000 1.325 34 M HN 0.823 nan 8.290 nan 0.000 0.403 35 E N 0.579 120.760 120.200 -0.031 0.000 2.233 35 E HA -0.214 4.136 4.350 -0.000 0.000 0.210 35 E C 1.924 178.519 176.600 -0.007 0.000 1.046 35 E CA 2.197 58.587 56.400 -0.016 0.000 0.844 35 E CB -1.574 28.119 29.700 -0.011 0.000 0.741 35 E HN 0.409 nan 8.360 nan 0.000 0.465 36 V N 1.715 121.623 119.914 -0.010 0.000 2.231 36 V HA -0.316 3.804 4.120 -0.000 0.000 0.250 36 V C 2.715 178.816 176.094 0.013 0.000 1.058 36 V CA 2.153 64.454 62.300 0.000 0.000 1.022 36 V CB -0.750 31.070 31.823 -0.004 0.000 0.640 36 V HN 0.148 nan 8.190 nan 0.000 0.445 37 L N 0.436 121.661 121.223 0.002 0.000 2.054 37 L HA -0.300 4.040 4.340 -0.000 0.000 0.220 37 L C 2.189 179.102 176.870 0.073 0.000 1.081 37 L CA 2.408 57.269 54.840 0.034 0.000 0.780 37 L CB -1.825 40.229 42.059 -0.008 0.000 0.893 37 L HN 0.421 nan 8.230 nan 0.000 0.438 38 D N -0.340 120.088 120.400 0.046 0.000 2.172 38 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 38 D C 0.817 177.145 176.300 0.046 0.000 0.999 38 D CA 1.062 55.090 54.000 0.048 0.000 0.856 38 D CB -0.417 40.399 40.800 0.026 0.000 0.934 38 D HN 0.333 nan 8.370 nan 0.000 0.453 39 L N -1.054 120.192 121.223 0.039 0.000 2.466 39 L HA 0.245 4.585 4.340 -0.000 0.000 0.257 39 L C 0.147 177.045 176.870 0.045 0.000 1.189 39 L CA -1.250 53.611 54.840 0.035 0.000 0.813 39 L CB -0.090 41.986 42.059 0.027 0.000 1.118 39 L HN -0.281 nan 8.230 nan 0.000 0.471 40 V N 1.594 121.530 119.914 0.037 0.000 2.644 40 V HA -0.109 4.011 4.120 -0.000 0.000 0.303 40 V C 1.364 177.486 176.094 0.047 0.000 1.058 40 V CA 1.171 63.493 62.300 0.037 0.000 1.228 40 V CB -0.541 31.298 31.823 0.028 0.000 0.861 40 V HN 1.103 nan 8.190 nan 0.000 0.484 41 T N 2.609 117.200 114.554 0.062 0.000 2.818 41 T HA 0.486 4.836 4.350 -0.000 0.000 0.246 41 T C 0.944 175.675 174.700 0.052 0.000 1.036 41 T CA 0.692 62.841 62.100 0.081 0.000 1.160 41 T CB 0.113 69.075 68.868 0.157 0.000 0.869 41 T HN 1.295 nan 8.240 nan 0.000 0.419 42 G N 1.207 110.025 108.800 0.030 0.000 2.347 42 G HA2 0.297 4.257 3.960 -0.000 0.000 0.224 42 G HA3 0.297 4.257 3.960 -0.000 0.000 0.224 42 G C -2.500 172.394 174.900 -0.011 0.000 1.318 42 G CA -0.067 45.044 45.100 0.018 0.000 1.016 42 G HN 0.200 nan 8.290 nan 0.000 0.469 43 P HA 0.248 nan 4.420 nan 0.000 0.201 43 P C 0.151 177.418 177.300 -0.055 0.000 1.071 43 P CA 1.513 64.595 63.100 -0.030 0.000 0.954 43 P CB 0.543 32.265 31.700 0.037 0.000 0.768 44 D N -0.082 120.317 120.400 -0.001 0.000 2.755 44 D HA 0.145 4.785 4.640 -0.000 0.000 0.257 44 D C 0.425 176.742 176.300 0.028 0.000 1.291 44 D CA -0.403 53.601 54.000 0.007 0.000 0.836 44 D CB -0.524 40.296 40.800 0.035 0.000 1.059 44 D HN 0.081 nan 8.370 nan 0.000 0.486 45 S N -0.831 114.888 115.700 0.032 0.000 2.626 45 S HA 0.573 5.043 4.470 -0.000 0.000 0.257 45 S C 0.280 174.932 174.600 0.087 0.000 1.288 45 S CA -0.683 57.551 58.200 0.057 0.000 0.980 45 S CB 1.111 64.349 63.200 0.064 0.000 0.975 45 S HN 0.050 nan 8.310 nan 0.000 0.577 46 V N 0.134 120.104 119.914 0.093 0.000 2.962 46 V HA 0.696 4.816 4.120 -0.000 0.000 0.313 46 V C -0.507 175.641 176.094 0.091 0.000 1.099 46 V CA -0.736 61.626 62.300 0.103 0.000 0.971 46 V CB 2.110 33.976 31.823 0.072 0.000 1.028 46 V HN 1.101 nan 8.190 nan 0.000 0.430 47 T N 2.082 116.683 114.554 0.078 0.000 2.916 47 T HA 0.564 4.914 4.350 -0.000 0.000 0.298 47 T C -0.950 173.746 174.700 -0.007 0.000 1.031 47 T CA -0.662 61.445 62.100 0.012 0.000 0.993 47 T CB 1.995 70.823 68.868 -0.066 0.000 1.045 47 T HN 0.709 nan 8.240 nan 0.000 0.454 48 E N 1.950 122.146 120.200 -0.008 0.000 2.187 48 E HA 0.584 4.934 4.350 -0.000 0.000 0.268 48 E C -0.911 175.681 176.600 -0.013 0.000 0.896 48 E CA -0.689 55.717 56.400 0.009 0.000 0.766 48 E CB 1.947 31.669 29.700 0.036 0.000 1.142 48 E HN 0.492 nan 8.360 nan 0.000 0.408 49 I N 2.785 123.350 120.570 -0.009 0.000 2.468 49 I HA 0.224 4.394 4.170 -0.000 0.000 0.284 49 I C -0.682 175.426 176.117 -0.015 0.000 1.038 49 I CA -0.731 60.548 61.300 -0.036 0.000 1.083 49 I CB 1.733 39.683 38.000 -0.083 0.000 1.223 49 I HN 0.357 nan 8.210 nan 0.000 0.443 50 E N 4.630 124.801 120.200 -0.048 0.000 2.283 50 E HA 0.869 5.219 4.350 -0.000 0.000 0.271 50 E C -0.351 176.126 176.600 -0.206 0.000 1.031 50 E CA -0.408 55.882 56.400 -0.182 0.000 0.868 50 E CB 2.016 31.618 29.700 -0.163 0.000 1.094 50 E HN 0.728 nan 8.360 nan 0.000 0.401 51 A N 1.104 123.752 122.820 -0.288 0.000 2.410 51 A HA 0.699 5.019 4.320 -0.000 0.000 0.300 51 A C -1.821 175.771 177.584 0.013 0.000 1.077 51 A CA -0.778 51.181 52.037 -0.130 0.000 0.610 51 A CB 0.564 19.451 19.000 -0.190 0.000 1.371 51 A HN 0.689 nan 8.150 nan 0.000 0.510 52 F N -2.381 117.485 119.950 -0.140 0.000 2.817 52 F HA 0.839 5.366 4.527 -0.000 0.000 0.317 52 F C -2.393 173.372 175.800 -0.058 0.000 1.168 52 F CA -1.248 56.743 58.000 -0.015 0.000 0.911 52 F CB 0.745 39.752 39.000 0.012 0.000 1.337 52 F HN 0.491 nan 8.300 nan 0.000 0.464 53 L N 2.289 123.653 121.223 0.235 0.000 2.385 53 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 53 L C -0.633 176.428 176.870 0.318 0.000 0.990 53 L CA -1.003 53.878 54.840 0.068 0.000 0.821 53 L CB 1.468 43.544 42.059 0.029 0.000 1.279 53 L HN 0.795 nan 8.230 nan 0.000 0.412 54 N N 3.949 122.801 118.700 0.254 0.000 2.530 54 N HA 0.430 5.170 4.740 -0.000 0.000 0.277 54 N C -2.240 173.317 175.510 0.079 0.000 1.168 54 N CA -1.048 52.123 53.050 0.202 0.000 0.979 54 N CB 1.066 39.671 38.487 0.196 0.000 1.141 54 N HN 0.405 nan 8.380 nan 0.000 0.459 55 P HA 0.150 nan 4.420 nan 0.000 0.274 55 P C -1.132 176.135 177.300 -0.055 0.000 1.260 55 P CA 0.002 63.078 63.100 -0.039 0.000 0.793 55 P CB 0.793 32.430 31.700 -0.104 0.000 1.048 56 R N 0.284 120.755 120.500 -0.048 0.000 2.994 56 R HA 0.274 4.614 4.340 -0.000 0.000 0.219 56 R C -0.672 175.607 176.300 -0.034 0.000 1.645 56 R CA -0.086 56.015 56.100 0.002 0.000 1.362 56 R CB 0.113 30.460 30.300 0.078 0.000 1.572 56 R HN 0.531 nan 8.270 nan 0.000 0.659 57 M N -0.208 119.338 119.600 -0.090 0.000 2.085 57 M HA 0.723 5.203 4.480 -0.000 0.000 0.309 57 M C 0.415 176.664 176.300 -0.085 0.000 0.947 57 M CA -0.411 54.789 55.300 -0.167 0.000 0.918 57 M CB 1.808 34.210 32.600 -0.331 0.000 1.504 57 M HN 0.424 nan 8.290 nan 0.000 0.420 58 G N 3.090 111.870 108.800 -0.033 0.000 2.947 58 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.251 58 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.251 58 G C -0.527 174.449 174.900 0.127 0.000 1.481 58 G CA 0.225 45.359 45.100 0.057 0.000 1.006 58 G HN 1.003 nan 8.290 nan 0.000 0.561 59 Q N 3.818 123.746 119.800 0.213 0.000 2.286 59 Q HA 0.596 4.936 4.340 -0.000 0.000 0.257 59 Q C -1.990 174.195 176.000 0.309 0.000 0.941 59 Q CA -1.190 54.771 55.803 0.262 0.000 0.912 59 Q CB 1.507 30.465 28.738 0.368 0.000 1.192 59 Q HN 0.564 nan 8.270 nan 0.000 0.410 60 P HA 0.204 nan 4.420 nan 0.000 0.281 60 P C -2.349 174.944 177.300 -0.012 0.000 1.264 60 P CA -1.591 61.609 63.100 0.167 0.000 0.824 60 P CB 1.225 32.973 31.700 0.080 0.000 1.092 61 P HA -0.278 nan 4.420 nan 0.000 0.213 61 P C 1.554 178.612 177.300 -0.404 0.000 1.170 61 P CA 2.738 65.268 63.100 -0.949 0.000 0.902 61 P CB -1.057 30.162 31.700 -0.802 0.000 0.789 62 T N -1.504 112.920 114.554 -0.217 0.000 2.654 62 T HA -0.189 4.161 4.350 -0.000 0.000 0.251 62 T C -1.284 173.366 174.700 -0.082 0.000 1.163 62 T CA 1.809 63.841 62.100 -0.114 0.000 1.136 62 T CB -3.072 65.759 68.868 -0.060 0.000 0.839 62 T HN 0.185 nan 8.240 nan 0.000 0.466 63 P HA 0.335 nan 4.420 nan 0.000 0.244 63 P C 0.494 177.766 177.300 -0.047 0.000 1.723 63 P CA -0.027 63.054 63.100 -0.031 0.000 1.110 63 P CB -0.027 31.673 31.700 0.001 0.000 1.972 64 E N 0.580 120.746 120.200 -0.057 0.000 2.236 64 E HA -0.203 4.147 4.350 -0.000 0.000 0.205 64 E C 0.561 177.144 176.600 -0.029 0.000 1.028 64 E CA 1.183 57.552 56.400 -0.052 0.000 0.827 64 E CB -0.046 29.630 29.700 -0.040 0.000 0.735 64 E HN 0.223 nan 8.360 nan 0.000 0.470 65 S N -0.909 114.775 115.700 -0.026 0.000 2.489 65 S HA 0.329 4.799 4.470 -0.000 0.000 0.291 65 S C -0.074 174.502 174.600 -0.040 0.000 1.151 65 S CA -0.875 57.311 58.200 -0.023 0.000 1.082 65 S CB 0.495 63.683 63.200 -0.020 0.000 1.019 65 S HN 0.271 nan 8.310 nan 0.000 0.492 66 L N 4.525 125.725 121.223 -0.038 0.000 2.391 66 L HA 0.376 4.716 4.340 -0.000 0.000 0.249 66 L C 0.653 177.473 176.870 -0.083 0.000 1.308 66 L CA -0.433 54.363 54.840 -0.074 0.000 1.209 66 L CB -1.526 40.510 42.059 -0.039 0.000 1.401 66 L HN 0.801 nan 8.230 nan 0.000 0.416 67 T N -3.385 111.115 114.554 -0.091 0.000 3.719 67 T HA 0.008 4.358 4.350 -0.000 0.000 0.285 67 T C 1.284 175.945 174.700 -0.065 0.000 0.963 67 T CA 0.257 62.318 62.100 -0.066 0.000 1.154 67 T CB 0.034 68.881 68.868 -0.035 0.000 1.123 67 T HN 0.398 nan 8.240 nan 0.000 0.448 68 E N 1.984 122.155 120.200 -0.048 0.000 2.290 68 E HA 0.264 4.614 4.350 -0.000 0.000 0.197 68 E C 2.076 178.662 176.600 -0.024 0.000 0.948 68 E CA 1.079 57.466 56.400 -0.020 0.000 0.895 68 E CB -0.654 29.044 29.700 -0.002 0.000 0.865 68 E HN 0.565 nan 8.360 nan 0.000 0.486 69 G N 1.080 109.847 108.800 -0.055 0.000 2.777 69 G HA2 0.138 4.098 3.960 -0.000 0.000 0.211 69 G HA3 0.138 4.098 3.960 -0.000 0.000 0.211 69 G C 1.289 176.048 174.900 -0.234 0.000 1.149 69 G CA 0.173 45.245 45.100 -0.047 0.000 0.785 69 G HN 0.456 nan 8.290 nan 0.000 0.536 70 G N 0.458 109.065 108.800 -0.320 0.000 2.393 70 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.304 70 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.304 70 G C 0.510 175.020 174.900 -0.650 0.000 0.977 70 G CA 0.667 45.427 45.100 -0.567 0.000 0.803 70 G HN 0.527 nan 8.290 nan 0.000 0.511 71 Q N -2.353 117.282 119.800 -0.275 0.000 2.355 71 Q HA -0.219 4.121 4.340 -0.000 0.000 0.359 71 Q C 0.516 176.574 176.000 0.098 0.000 1.244 71 Q CA 1.020 56.811 55.803 -0.020 0.000 1.142 71 Q CB -1.270 27.524 28.738 0.093 0.000 1.280 71 Q HN 0.741 nan 8.270 nan 0.000 0.300 72 Y N -0.757 119.702 120.300 0.264 0.000 2.462 72 Y HA 0.035 4.585 4.550 -0.000 0.000 0.261 72 Y C 0.587 176.798 175.900 0.519 0.000 1.146 72 Y CA -0.970 57.336 58.100 0.344 0.000 1.283 72 Y CB 0.121 38.748 38.460 0.277 0.000 1.090 72 Y HN 0.482 nan 8.280 nan 0.000 0.526 73 Y N 2.227 122.758 120.300 0.386 0.000 2.846 73 Y HA 0.261 4.811 4.550 -0.000 0.000 0.352 73 Y C 1.117 177.209 175.900 0.321 0.000 1.298 73 Y CA 0.838 59.108 58.100 0.283 0.000 1.634 73 Y CB -0.361 38.210 38.460 0.184 0.000 1.214 73 Y HN 0.391 nan 8.280 nan 0.000 0.529 74 G N 4.448 113.301 108.800 0.087 0.000 2.215 74 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.198 74 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.198 74 G C -0.790 174.054 174.900 -0.094 0.000 1.047 74 G CA -0.263 44.732 45.100 -0.175 0.000 0.747 74 G HN 0.587 nan 8.290 nan 0.000 0.495 75 W N -0.410 120.958 121.300 0.113 0.000 3.419 75 W HA 0.484 5.144 4.660 0.000 0.000 0.298 75 W C 0.235 176.851 176.519 0.161 0.000 1.260 75 W CA -0.553 56.892 57.345 0.166 0.000 1.199 75 W CB 1.433 31.044 29.460 0.250 0.000 1.349 75 W HN 0.247 nan 8.180 nan 0.000 0.557 76 S N 2.088 118.070 115.700 0.470 0.000 2.572 76 S HA 0.139 4.609 4.470 -0.000 0.000 0.279 76 S C 0.800 175.598 174.600 0.331 0.000 1.341 76 S CA -0.310 58.075 58.200 0.308 0.000 1.043 76 S CB 1.956 65.456 63.200 0.501 0.000 0.887 76 S HN 0.465 nan 8.310 nan 0.000 0.516 77 R N 1.962 122.544 120.500 0.136 0.000 1.730 77 R HA 0.216 4.556 4.340 -0.000 0.000 0.133 77 R C 1.544 177.601 176.300 -0.405 0.000 0.773 77 R CA 1.505 57.553 56.100 -0.087 0.000 1.633 77 R CB -1.195 29.087 30.300 -0.031 0.000 0.594 77 R HN 0.739 nan 8.270 nan 0.000 0.666 78 G N -0.588 108.007 108.800 -0.342 0.000 2.928 78 G HA2 0.331 4.291 3.960 -0.000 0.000 0.163 78 G HA3 0.331 4.291 3.960 -0.000 0.000 0.163 78 G C -0.586 174.217 174.900 -0.162 0.000 1.573 78 G CA -0.248 44.583 45.100 -0.448 0.000 1.084 78 G HN 0.315 nan 8.290 nan 0.000 0.569 79 I N 1.251 121.770 120.570 -0.084 0.000 2.700 79 I HA 0.136 4.306 4.170 -0.000 0.000 0.272 79 I C -0.316 175.787 176.117 -0.023 0.000 1.293 79 I CA -0.596 60.706 61.300 0.003 0.000 0.989 79 I CB 0.747 38.736 38.000 -0.019 0.000 1.301 79 I HN 0.563 nan 8.210 nan 0.000 0.525 80 N N 5.519 124.224 118.700 0.008 0.000 2.380 80 N HA -0.025 4.715 4.740 -0.000 0.000 0.292 80 N C -0.274 175.221 175.510 -0.025 0.000 1.302 80 N CA -0.195 52.850 53.050 -0.007 0.000 1.007 80 N CB 0.487 38.984 38.487 0.017 0.000 1.408 80 N HN 0.377 nan 8.380 nan 0.000 0.487 81 L N 3.593 124.785 121.223 -0.051 0.000 2.397 81 L HA 0.385 4.725 4.340 -0.000 0.000 0.271 81 L C 0.281 177.116 176.870 -0.057 0.000 1.148 81 L CA -0.073 54.728 54.840 -0.065 0.000 0.825 81 L CB 0.965 42.974 42.059 -0.083 0.000 1.117 81 L HN 0.481 nan 8.230 nan 0.000 0.456 82 A N 3.531 126.316 122.820 -0.059 0.000 2.272 82 A HA 0.435 4.755 4.320 -0.000 0.000 0.275 82 A C 1.092 178.642 177.584 -0.056 0.000 1.096 82 A CA 0.231 52.233 52.037 -0.058 0.000 0.822 82 A CB 0.304 19.266 19.000 -0.064 0.000 1.088 82 A HN 0.899 nan 8.150 nan 0.000 0.495 83 T N 0.060 114.583 114.554 -0.051 0.000 2.590 83 T HA 0.153 4.503 4.350 -0.000 0.000 0.257 83 T C 0.650 175.323 174.700 -0.046 0.000 1.080 83 T CA 1.915 63.987 62.100 -0.046 0.000 1.180 83 T CB -0.193 68.650 68.868 -0.040 0.000 0.865 83 T HN 0.939 nan 8.240 nan 0.000 0.403 84 S N -1.165 114.509 115.700 -0.044 0.000 2.658 84 S HA 0.284 4.754 4.470 -0.000 0.000 0.312 84 S C -0.373 174.204 174.600 -0.038 0.000 1.006 84 S CA 0.077 58.253 58.200 -0.040 0.000 0.855 84 S CB 1.053 64.231 63.200 -0.036 0.000 1.053 84 S HN 0.451 nan 8.310 nan 0.000 0.455 85 D N 2.157 122.534 120.400 -0.037 0.000 3.834 85 D HA -0.282 4.358 4.640 -0.000 0.000 0.470 85 D C 1.417 177.695 176.300 -0.037 0.000 1.292 85 D CA 3.194 57.173 54.000 -0.035 0.000 1.406 85 D CB -0.864 39.920 40.800 -0.028 0.000 0.435 85 D HN 0.643 nan 8.370 nan 0.000 0.789 86 T N -0.699 113.835 114.554 -0.033 0.000 2.962 86 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 86 T C 0.420 175.096 174.700 -0.039 0.000 1.088 86 T CA 1.522 63.602 62.100 -0.033 0.000 1.127 86 T CB -0.130 68.722 68.868 -0.026 0.000 0.883 86 T HN 0.333 nan 8.240 nan 0.000 0.493 87 E N 0.954 121.128 120.200 -0.043 0.000 2.216 87 E HA 0.312 4.662 4.350 -0.000 0.000 0.260 87 E C -1.867 174.696 176.600 -0.060 0.000 0.880 87 E CA -0.569 55.801 56.400 -0.049 0.000 0.765 87 E CB 1.039 30.715 29.700 -0.040 0.000 1.174 87 E HN 0.110 nan 8.360 nan 0.000 0.417 88 D N 3.104 123.457 120.400 -0.079 0.000 2.389 88 D HA 0.169 4.809 4.640 -0.000 0.000 0.256 88 D C -1.511 174.720 176.300 -0.116 0.000 1.239 88 D CA -0.239 53.702 54.000 -0.099 0.000 0.925 88 D CB 1.417 42.141 40.800 -0.127 0.000 1.145 88 D HN 0.193 nan 8.370 nan 0.000 0.542 89 S N 3.605 119.256 115.700 -0.082 0.000 2.508 89 S HA 0.527 4.997 4.470 -0.000 0.000 0.284 89 S C -1.896 172.670 174.600 -0.057 0.000 1.192 89 S CA -1.562 56.596 58.200 -0.070 0.000 1.070 89 S CB 1.548 64.725 63.200 -0.037 0.000 1.004 89 S HN 0.274 nan 8.310 nan 0.000 0.493 90 P HA 0.270 nan 4.420 nan 0.000 0.212 90 P C 0.129 177.470 177.300 0.068 0.000 1.163 90 P CA 0.597 63.714 63.100 0.027 0.000 0.892 90 P CB -0.084 31.669 31.700 0.089 0.000 0.766 91 G N 0.623 109.466 108.800 0.071 0.000 2.905 91 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.245 91 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.245 91 G C 0.467 175.418 174.900 0.085 0.000 1.004 91 G CA -0.008 45.130 45.100 0.064 0.000 1.089 91 G HN -0.009 nan 8.290 nan 0.000 0.456 92 N N 1.807 120.560 118.700 0.088 0.000 2.106 92 N HA -0.240 4.500 4.740 -0.000 0.000 0.200 92 N C 2.167 177.719 175.510 0.070 0.000 1.014 92 N CA 2.026 55.125 53.050 0.082 0.000 0.891 92 N CB -0.386 38.139 38.487 0.064 0.000 1.069 92 N HN 0.924 nan 8.380 nan 0.000 0.490 93 N N -0.285 118.454 118.700 0.065 0.000 2.651 93 N HA -0.072 4.668 4.740 -0.000 0.000 0.193 93 N C 0.326 175.879 175.510 0.072 0.000 1.149 93 N CA 0.866 53.958 53.050 0.070 0.000 0.933 93 N CB -0.554 37.976 38.487 0.072 0.000 0.974 93 N HN 0.263 nan 8.380 nan 0.000 0.448 94 T N 0.081 114.685 114.554 0.083 0.000 3.054 94 T HA 0.285 4.635 4.350 -0.000 0.000 0.255 94 T C 0.464 175.239 174.700 0.125 0.000 1.035 94 T CA -0.227 61.952 62.100 0.131 0.000 0.941 94 T CB 0.402 69.354 68.868 0.140 0.000 1.026 94 T HN 0.137 nan 8.240 nan 0.000 0.533 95 L N 2.333 123.581 121.223 0.041 0.000 2.305 95 L HA 0.484 4.824 4.340 -0.000 0.000 0.284 95 L C -2.890 173.870 176.870 -0.183 0.000 1.013 95 L CA -2.586 52.234 54.840 -0.033 0.000 0.819 95 L CB 1.436 43.541 42.059 0.077 0.000 1.227 95 L HN -0.259 nan 8.230 nan 0.000 0.417 96 P HA 0.191 nan 4.420 nan 0.000 0.271 96 P C -0.839 176.306 177.300 -0.258 0.000 1.216 96 P CA -0.002 62.829 63.100 -0.448 0.000 0.771 96 P CB 0.962 32.178 31.700 -0.807 0.000 0.864 97 T N 1.265 115.714 114.554 -0.176 0.000 2.893 97 T HA 0.279 4.629 4.350 -0.000 0.000 0.291 97 T C -0.892 173.796 174.700 -0.020 0.000 1.028 97 T CA -0.617 61.455 62.100 -0.046 0.000 0.995 97 T CB 0.587 69.478 68.868 0.038 0.000 1.051 97 T HN 0.251 nan 8.240 nan 0.000 0.470 98 W N 2.778 124.109 121.300 0.053 0.000 2.443 98 W HA 0.231 4.891 4.660 -0.000 0.000 0.335 98 W C 0.298 176.855 176.519 0.063 0.000 1.382 98 W CA 0.280 57.663 57.345 0.063 0.000 1.305 98 W CB 0.217 29.705 29.460 0.046 0.000 1.283 98 W HN 0.549 nan 8.180 nan 0.000 0.567 99 S N 5.681 121.567 115.700 0.311 0.000 2.451 99 S HA 0.779 5.249 4.470 -0.000 0.000 0.301 99 S C -0.231 174.513 174.600 0.239 0.000 1.116 99 S CA -1.002 57.326 58.200 0.214 0.000 1.093 99 S CB 1.390 64.663 63.200 0.122 0.000 1.017 99 S HN 0.431 nan 8.310 nan 0.000 0.482 100 M N 0.861 120.538 119.600 0.129 0.000 3.331 100 M HA 0.996 5.476 4.480 -0.000 0.000 0.281 100 M C -1.408 174.865 176.300 -0.045 0.000 1.338 100 M CA -0.905 54.428 55.300 0.056 0.000 0.827 100 M CB 0.703 33.348 32.600 0.075 0.000 1.674 100 M HN 0.861 nan 8.290 nan 0.000 0.477 101 A N -0.081 122.676 122.820 -0.106 0.000 2.522 101 A HA 0.759 5.079 4.320 -0.000 0.000 0.291 101 A C -2.042 175.384 177.584 -0.263 0.000 1.039 101 A CA -0.709 51.221 52.037 -0.178 0.000 0.643 101 A CB 1.119 19.990 19.000 -0.215 0.000 1.310 101 A HN 1.098 nan 8.150 nan 0.000 0.436 102 K N 1.432 121.635 120.400 -0.327 0.000 2.426 102 K HA 0.620 4.940 4.320 -0.000 0.000 0.254 102 K C -1.350 175.043 176.600 -0.345 0.000 0.936 102 K CA -0.665 55.329 56.287 -0.489 0.000 0.801 102 K CB 1.082 33.155 32.500 -0.713 0.000 1.139 102 K HN 0.590 nan 8.250 nan 0.000 0.424 103 L N 3.530 124.570 121.223 -0.305 0.000 2.326 103 L HA 0.227 4.567 4.340 -0.000 0.000 0.278 103 L C -0.113 176.632 176.870 -0.207 0.000 1.092 103 L CA -0.148 54.554 54.840 -0.231 0.000 0.810 103 L CB 1.303 43.239 42.059 -0.205 0.000 1.153 103 L HN 0.768 nan 8.230 nan 0.000 0.439 104 Q N 3.288 122.985 119.800 -0.172 0.000 2.509 104 Q HA 0.360 4.700 4.340 -0.000 0.000 0.230 104 Q C -0.883 175.045 176.000 -0.120 0.000 1.089 104 Q CA -0.380 55.346 55.803 -0.127 0.000 0.901 104 Q CB 0.466 29.145 28.738 -0.098 0.000 1.208 104 Q HN 0.375 nan 8.270 nan 0.000 0.529 105 L N 5.049 126.184 121.223 -0.147 0.000 2.464 105 L HA 0.455 4.795 4.340 -0.000 0.000 0.264 105 L C -1.844 175.062 176.870 0.060 0.000 1.199 105 L CA -1.269 53.446 54.840 -0.208 0.000 0.818 105 L CB 0.021 41.691 42.059 -0.647 0.000 1.102 105 L HN 0.534 nan 8.230 nan 0.000 0.473 106 P HA 0.116 nan 4.420 nan 0.000 0.277 106 P C -0.598 176.906 177.300 0.340 0.000 1.240 106 P CA -0.623 62.611 63.100 0.222 0.000 0.798 106 P CB 1.046 32.866 31.700 0.201 0.000 0.979 107 M N 2.397 122.098 119.600 0.169 0.000 2.163 107 M HA 0.098 4.578 4.480 -0.000 0.000 0.305 107 M C 0.161 176.471 176.300 0.017 0.000 1.166 107 M CA 0.233 55.589 55.300 0.092 0.000 1.132 107 M CB 0.417 33.045 32.600 0.047 0.000 1.413 107 M HN 0.306 nan 8.290 nan 0.000 0.478 108 L N -0.372 120.797 121.223 -0.089 0.000 2.824 108 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 108 L C 0.524 177.317 176.870 -0.129 0.000 1.031 108 L CA 0.092 54.849 54.840 -0.139 0.000 1.226 108 L CB -1.030 40.845 42.059 -0.307 0.000 2.283 108 L HN 0.639 nan 8.230 nan 0.000 0.569 109 N N 1.551 120.166 118.700 -0.141 0.000 2.453 109 N HA 0.141 4.881 4.740 -0.000 0.000 0.253 109 N C -0.559 174.942 175.510 -0.015 0.000 1.252 109 N CA 0.056 53.061 53.050 -0.075 0.000 0.917 109 N CB 0.532 38.986 38.487 -0.055 0.000 1.117 109 N HN 0.202 nan 8.380 nan 0.000 0.442 110 E N 2.532 122.747 120.200 0.025 0.000 2.873 110 E HA 0.105 4.455 4.350 -0.000 0.000 0.232 110 E C -0.539 176.085 176.600 0.040 0.000 1.123 110 E CA -0.271 56.145 56.400 0.026 0.000 0.809 110 E CB 0.848 30.562 29.700 0.024 0.000 1.366 110 E HN 0.693 nan 8.360 nan 0.000 0.400 111 D N 0.935 121.356 120.400 0.035 0.000 4.578 111 D HA -0.322 4.318 4.640 -0.000 0.000 0.244 111 D C 0.584 176.912 176.300 0.047 0.000 0.702 111 D CA 2.049 56.070 54.000 0.034 0.000 1.778 111 D CB -0.656 40.155 40.800 0.019 0.000 1.050 111 D HN 0.526 nan 8.370 nan 0.000 0.397 112 L N 0.178 121.424 121.223 0.039 0.000 3.895 112 L HA -0.291 4.049 4.340 -0.000 0.000 0.511 112 L C 1.374 178.245 176.870 0.001 0.000 1.222 112 L CA 0.789 55.640 54.840 0.019 0.000 0.739 112 L CB -1.349 40.734 42.059 0.041 0.000 1.425 112 L HN 0.617 nan 8.230 nan 0.000 0.817 113 T N -4.177 110.376 114.554 -0.001 0.000 2.948 113 T HA -0.324 4.026 4.350 -0.000 0.000 0.260 113 T C 1.082 175.773 174.700 -0.014 0.000 1.094 113 T CA 1.668 63.765 62.100 -0.004 0.000 1.148 113 T CB -1.141 67.723 68.868 -0.007 0.000 0.793 113 T HN 0.753 nan 8.240 nan 0.000 0.548 114 C N 2.182 121.462 119.300 -0.033 0.000 2.340 114 C HA 0.169 4.629 4.460 -0.000 0.000 0.375 114 C C 0.973 175.942 174.990 -0.036 0.000 1.306 114 C CA -0.954 58.036 59.018 -0.047 0.000 1.622 114 C CB -2.081 25.608 27.740 -0.085 0.000 1.719 114 C HN 0.559 nan 8.230 nan 0.000 0.592 115 D N 0.130 120.524 120.400 -0.010 0.000 2.860 115 D HA -0.181 4.459 4.640 -0.000 0.000 0.229 115 D C 0.605 176.917 176.300 0.020 0.000 1.169 115 D CA 1.763 55.767 54.000 0.007 0.000 0.737 115 D CB -0.780 40.017 40.800 -0.006 0.000 1.080 115 D HN 0.611 nan 8.370 nan 0.000 0.424 116 T N 0.885 115.444 114.554 0.009 0.000 2.997 116 T HA 0.322 4.672 4.350 -0.000 0.000 0.311 116 T C 0.265 175.104 174.700 0.233 0.000 1.079 116 T CA -0.614 61.499 62.100 0.022 0.000 0.982 116 T CB 0.082 68.825 68.868 -0.209 0.000 1.032 116 T HN 0.096 nan 8.240 nan 0.000 0.581 117 L N 4.133 125.517 121.223 0.268 0.000 2.416 117 L HA 0.580 4.920 4.340 -0.000 0.000 0.262 117 L C -0.011 177.036 176.870 0.295 0.000 1.093 117 L CA -0.407 54.577 54.840 0.240 0.000 0.801 117 L CB 1.705 43.824 42.059 0.100 0.000 1.191 117 L HN 0.707 nan 8.230 nan 0.000 0.459 118 Q N 3.644 123.411 119.800 -0.055 0.000 2.274 118 Q HA 0.546 4.886 4.340 -0.000 0.000 0.268 118 Q C -1.245 174.514 176.000 -0.402 0.000 1.015 118 Q CA -0.515 54.986 55.803 -0.502 0.000 0.775 118 Q CB 1.950 30.042 28.738 -1.076 0.000 1.256 118 Q HN 0.731 nan 8.270 nan 0.000 0.442 119 M N 0.372 119.757 119.600 -0.358 0.000 2.704 119 M HA 0.619 5.099 4.480 -0.000 0.000 0.284 119 M C -1.445 174.688 176.300 -0.279 0.000 1.275 119 M CA -0.959 54.160 55.300 -0.301 0.000 0.811 119 M CB 1.681 34.221 32.600 -0.101 0.000 1.741 119 M HN 0.441 nan 8.290 nan 0.000 0.458 120 W N 0.912 122.176 121.300 -0.060 0.000 2.238 120 W HA 0.382 5.042 4.660 0.000 0.000 0.321 120 W C 0.182 176.689 176.519 -0.021 0.000 1.293 120 W CA 0.153 57.473 57.345 -0.042 0.000 1.204 120 W CB 0.570 30.019 29.460 -0.017 0.000 1.167 120 W HN 0.455 nan 8.180 nan 0.000 0.553 121 E N 1.956 122.338 120.200 0.304 0.000 2.244 121 E HA 0.435 4.785 4.350 -0.000 0.000 0.260 121 E C -1.038 175.659 176.600 0.162 0.000 0.884 121 E CA -0.646 55.858 56.400 0.173 0.000 0.777 121 E CB 1.677 31.437 29.700 0.100 0.000 1.197 121 E HN 0.483 nan 8.360 nan 0.000 0.416 122 A N 3.397 126.297 122.820 0.133 0.000 2.366 122 A HA 0.401 4.721 4.320 -0.000 0.000 0.272 122 A C 0.621 178.272 177.584 0.110 0.000 1.135 122 A CA -0.277 51.833 52.037 0.121 0.000 0.804 122 A CB 0.764 19.841 19.000 0.128 0.000 1.064 122 A HN 0.445 nan 8.150 nan 0.000 0.499 123 V N 1.864 121.842 119.914 0.107 0.000 2.950 123 V HA 0.131 4.251 4.120 -0.000 0.000 0.231 123 V C 1.024 177.177 176.094 0.099 0.000 1.205 123 V CA 1.473 63.829 62.300 0.094 0.000 1.239 123 V CB 0.014 31.887 31.823 0.082 0.000 1.050 123 V HN 0.971 nan 8.190 nan 0.000 0.498 124 S N -0.610 115.150 115.700 0.101 0.000 2.704 124 S HA 0.846 5.316 4.470 -0.000 0.000 0.296 124 S C -1.066 173.607 174.600 0.121 0.000 1.138 124 S CA -0.508 57.752 58.200 0.099 0.000 0.875 124 S CB 2.394 65.636 63.200 0.071 0.000 1.151 124 S HN 0.637 nan 8.310 nan 0.000 0.500 125 V N 0.326 120.308 119.914 0.112 0.000 2.882 125 V HA 0.544 4.664 4.120 -0.000 0.000 0.295 125 V C -2.131 173.995 176.094 0.053 0.000 1.273 125 V CA -0.607 61.770 62.300 0.128 0.000 0.949 125 V CB 1.836 33.786 31.823 0.212 0.000 1.071 125 V HN 1.018 nan 8.190 nan 0.000 0.432 126 K N 3.418 123.839 120.400 0.036 0.000 2.156 126 K HA 0.805 5.125 4.320 -0.000 0.000 0.254 126 K C -0.716 175.804 176.600 -0.134 0.000 0.950 126 K CA -0.610 55.634 56.287 -0.072 0.000 0.849 126 K CB 2.185 34.624 32.500 -0.102 0.000 1.100 126 K HN 0.780 nan 8.250 nan 0.000 0.434 127 T N 0.586 114.962 114.554 -0.297 0.000 2.841 127 T HA 0.364 4.714 4.350 -0.000 0.000 0.296 127 T C -1.941 172.536 174.700 -0.372 0.000 1.166 127 T CA -0.623 61.202 62.100 -0.459 0.000 1.007 127 T CB 1.657 69.913 68.868 -1.021 0.000 1.253 127 T HN 0.699 nan 8.240 nan 0.000 0.511 128 E N 1.390 121.411 120.200 -0.299 0.000 2.388 128 E HA 0.483 4.833 4.350 -0.000 0.000 0.289 128 E C -1.817 174.710 176.600 -0.121 0.000 0.944 128 E CA -0.612 55.666 56.400 -0.203 0.000 0.792 128 E CB 1.812 31.413 29.700 -0.165 0.000 1.239 128 E HN 0.442 nan 8.360 nan 0.000 0.412 129 V N 4.192 124.013 119.914 -0.155 0.000 2.432 129 V HA 0.348 4.468 4.120 -0.000 0.000 0.275 129 V C 0.345 176.403 176.094 -0.060 0.000 1.043 129 V CA -0.469 61.767 62.300 -0.106 0.000 0.925 129 V CB 1.081 32.799 31.823 -0.176 0.000 0.985 129 V HN 0.482 nan 8.190 nan 0.000 0.466 130 V N 2.197 122.128 119.914 0.028 0.000 2.850 130 V HA 1.017 5.137 4.120 -0.000 0.000 0.315 130 V C 0.875 177.032 176.094 0.105 0.000 1.064 130 V CA 0.115 62.503 62.300 0.146 0.000 0.979 130 V CB 1.119 33.009 31.823 0.111 0.000 1.039 130 V HN 1.427 nan 8.190 nan 0.000 0.452 131 G N 1.887 110.830 108.800 0.238 0.000 2.131 131 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.223 131 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.223 131 G C 0.684 175.642 174.900 0.096 0.000 0.990 131 G CA 0.454 45.641 45.100 0.144 0.000 0.671 131 G HN 1.324 nan 8.290 nan 0.000 0.521 132 S N -0.110 115.623 115.700 0.055 0.000 2.440 132 S HA 0.021 4.491 4.470 -0.000 0.000 0.238 132 S C 2.473 177.102 174.600 0.048 0.000 1.010 132 S CA 1.688 59.808 58.200 -0.133 0.000 0.972 132 S CB -0.276 62.535 63.200 -0.648 0.000 0.774 132 S HN 1.328 nan 8.310 nan 0.000 0.501 133 G N 1.223 110.167 108.800 0.240 0.000 2.443 133 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 133 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 133 G C 1.430 176.388 174.900 0.097 0.000 1.131 133 G CA 0.917 46.125 45.100 0.180 0.000 0.775 133 G HN 0.547 nan 8.290 nan 0.000 0.547 134 S N 0.217 115.967 115.700 0.082 0.000 2.402 134 S HA -0.100 4.370 4.470 -0.000 0.000 0.233 134 S C 2.045 176.679 174.600 0.058 0.000 1.030 134 S CA 0.845 59.083 58.200 0.063 0.000 1.003 134 S CB -0.183 63.041 63.200 0.040 0.000 0.813 134 S HN 0.111 nan 8.310 nan 0.000 0.477 135 L N 1.465 122.714 121.223 0.043 0.000 2.675 135 L HA 0.198 4.538 4.340 -0.000 0.000 0.238 135 L C 1.448 178.341 176.870 0.040 0.000 1.155 135 L CA 0.711 55.577 54.840 0.043 0.000 0.881 135 L CB -1.558 40.514 42.059 0.021 0.000 1.008 135 L HN 0.418 nan 8.230 nan 0.000 0.443 136 L N -0.785 120.463 121.223 0.042 0.000 2.591 136 L HA 0.068 4.408 4.340 -0.000 0.000 0.228 136 L C 0.686 177.567 176.870 0.019 0.000 1.133 136 L CA -0.038 54.827 54.840 0.041 0.000 0.880 136 L CB -0.007 42.086 42.059 0.057 0.000 1.033 136 L HN 0.155 nan 8.230 nan 0.000 0.450 137 D N 0.621 121.009 120.400 -0.021 0.000 2.343 137 D HA 0.115 4.755 4.640 -0.000 0.000 0.255 137 D C 0.640 176.835 176.300 -0.175 0.000 1.187 137 D CA 0.099 53.992 54.000 -0.179 0.000 0.875 137 D CB 1.679 42.348 40.800 -0.218 0.000 1.136 137 D HN -0.023 nan 8.370 nan 0.000 0.469 138 V N 2.517 122.318 119.914 -0.189 0.000 3.330 138 V HA 0.156 4.276 4.120 -0.000 0.000 0.309 138 V C 1.100 177.208 176.094 0.022 0.000 1.481 138 V CA -0.317 61.958 62.300 -0.041 0.000 1.068 138 V CB -0.790 31.057 31.823 0.040 0.000 0.935 138 V HN 0.587 nan 8.190 nan 0.000 0.453 139 H N 1.535 120.650 119.070 0.075 0.000 3.327 139 H HA 0.702 5.258 4.556 -0.000 0.000 0.139 139 H C 0.970 176.360 175.328 0.103 0.000 1.537 139 H CA 0.125 56.218 56.048 0.074 0.000 1.647 139 H CB -0.466 29.323 29.762 0.045 0.000 1.061 139 H HN 0.589 nan 8.280 nan 0.000 0.839 140 G N -0.261 108.675 108.800 0.228 0.000 2.860 140 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.553 140 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.553 140 G C -1.014 174.072 174.900 0.310 0.000 1.439 140 G CA -0.049 45.147 45.100 0.159 0.000 0.879 140 G HN 0.500 nan 8.290 nan 0.000 0.545 141 F N 2.608 122.558 119.950 0.000 0.000 2.508 141 F HA 0.394 4.921 4.527 -0.000 0.000 0.329 141 F C 0.861 176.647 175.800 -0.023 0.000 1.198 141 F CA -1.548 56.448 58.000 -0.006 0.000 1.268 141 F CB -0.456 38.542 39.000 -0.003 0.000 1.584 141 F HN 0.453 nan 8.300 nan 0.000 0.570 142 N N 0.981 119.699 118.700 0.030 0.000 2.483 142 N HA 0.292 5.032 4.740 -0.000 0.000 0.285 142 N C -0.598 174.807 175.510 -0.174 0.000 1.210 142 N CA -1.077 51.926 53.050 -0.079 0.000 0.931 142 N CB 1.352 39.839 38.487 -0.001 0.000 1.220 142 N HN 0.187 nan 8.380 nan 0.000 0.542 143 K N 0.415 120.720 120.400 -0.159 0.000 2.494 143 K HA 0.112 4.432 4.320 -0.000 0.000 0.273 143 K C -2.387 174.163 176.600 -0.082 0.000 0.970 143 K CA -0.489 55.704 56.287 -0.157 0.000 0.963 143 K CB 0.358 32.799 32.500 -0.098 0.000 0.913 143 K HN 0.308 nan 8.250 nan 0.000 0.502 144 P HA 0.293 nan 4.420 nan 0.000 0.296 144 P C -0.170 177.137 177.300 0.012 0.000 1.297 144 P CA -0.703 62.397 63.100 -0.000 0.000 0.947 144 P CB 1.075 32.793 31.700 0.031 0.000 1.366 145 T N -1.206 113.367 114.554 0.031 0.000 2.505 145 T HA -0.193 4.157 4.350 -0.000 0.000 0.259 145 T C 0.506 175.220 174.700 0.022 0.000 1.158 145 T CA 2.032 64.150 62.100 0.030 0.000 1.190 145 T CB -1.083 67.807 68.868 0.037 0.000 0.864 145 T HN 0.625 nan 8.240 nan 0.000 0.413 146 D N 0.354 120.768 120.400 0.024 0.000 2.210 146 D HA 0.303 4.943 4.640 -0.000 0.000 0.249 146 D C 1.092 177.399 176.300 0.011 0.000 1.062 146 D CA 0.164 54.175 54.000 0.018 0.000 0.891 146 D CB 1.428 42.241 40.800 0.021 0.000 1.186 146 D HN 0.298 nan 8.370 nan 0.000 0.432 147 T N -0.204 114.352 114.554 0.003 0.000 3.071 147 T HA 0.008 4.358 4.350 -0.000 0.000 0.239 147 T C 1.906 176.604 174.700 -0.004 0.000 0.997 147 T CA 0.620 62.715 62.100 -0.009 0.000 1.134 147 T CB -0.647 68.212 68.868 -0.014 0.000 0.928 147 T HN 0.210 nan 8.240 nan 0.000 0.453 148 V N 3.954 123.869 119.914 0.001 0.000 2.232 148 V HA -0.309 3.811 4.120 -0.000 0.000 0.254 148 V C 2.243 178.341 176.094 0.007 0.000 1.058 148 V CA 2.483 64.785 62.300 0.004 0.000 1.048 148 V CB -0.848 30.979 31.823 0.007 0.000 0.668 148 V HN 0.631 nan 8.190 nan 0.000 0.462 149 N N -1.095 117.612 118.700 0.012 0.000 2.398 149 N HA -0.001 4.739 4.740 -0.000 0.000 0.188 149 N C 0.375 175.900 175.510 0.026 0.000 1.122 149 N CA 0.845 53.905 53.050 0.017 0.000 0.866 149 N CB 0.399 38.897 38.487 0.019 0.000 0.970 149 N HN 0.621 nan 8.380 nan 0.000 0.462 150 T N 0.746 115.314 114.554 0.024 0.000 3.860 150 T HA -0.147 4.203 4.350 -0.000 0.000 0.378 150 T C -0.056 174.679 174.700 0.058 0.000 0.761 150 T CA 1.027 63.149 62.100 0.037 0.000 2.004 150 T CB -0.846 68.054 68.868 0.054 0.000 1.778 150 T HN 0.287 nan 8.240 nan 0.000 0.801 151 K N -0.387 120.040 120.400 0.045 0.000 2.349 151 K HA 0.893 5.213 4.320 -0.000 0.000 0.243 151 K C 1.076 177.708 176.600 0.053 0.000 1.058 151 K CA 0.551 56.869 56.287 0.052 0.000 0.871 151 K CB 1.415 33.937 32.500 0.038 0.000 1.337 151 K HN 0.552 nan 8.250 nan 0.000 0.469 152 G N 0.231 109.064 108.800 0.054 0.000 2.947 152 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.251 152 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.251 152 G C -0.962 173.979 174.900 0.068 0.000 1.481 152 G CA -0.095 45.038 45.100 0.054 0.000 1.006 152 G HN 0.435 nan 8.290 nan 0.000 0.561 153 I N 0.776 121.389 120.570 0.070 0.000 2.769 153 I HA 0.495 4.665 4.170 -0.000 0.000 0.298 153 I C -0.073 176.094 176.117 0.082 0.000 1.128 153 I CA -0.503 60.846 61.300 0.081 0.000 1.031 153 I CB 2.001 40.040 38.000 0.065 0.000 1.235 153 I HN 0.402 nan 8.210 nan 0.000 0.423 154 S N 3.167 118.927 115.700 0.100 0.000 2.701 154 S HA 0.109 4.579 4.470 -0.000 0.000 0.317 154 S C 0.224 174.858 174.600 0.058 0.000 1.149 154 S CA -0.076 58.177 58.200 0.090 0.000 1.052 154 S CB -0.429 62.856 63.200 0.140 0.000 1.257 154 S HN 0.616 nan 8.310 nan 0.000 0.532 155 T N 7.281 121.864 114.554 0.048 0.000 2.437 155 T HA -0.068 4.282 4.350 -0.000 0.000 0.212 155 T C -1.496 173.243 174.700 0.066 0.000 1.046 155 T CA -0.164 61.967 62.100 0.052 0.000 1.191 155 T CB -0.141 68.755 68.868 0.047 0.000 1.010 155 T HN 0.480 nan 8.240 nan 0.000 0.462 156 P HA 0.153 nan 4.420 nan 0.000 0.288 156 P C -0.184 177.184 177.300 0.113 0.000 1.291 156 P CA -0.493 62.655 63.100 0.080 0.000 0.766 156 P CB 0.400 32.135 31.700 0.059 0.000 1.242 157 V N -0.996 118.988 119.914 0.116 0.000 2.811 157 V HA 0.245 4.365 4.120 -0.000 0.000 0.302 157 V C 0.722 176.855 176.094 0.066 0.000 1.063 157 V CA 0.444 62.821 62.300 0.128 0.000 1.088 157 V CB -0.406 31.474 31.823 0.095 0.000 0.982 157 V HN 0.572 nan 8.190 nan 0.000 0.485 158 E N 0.854 121.075 120.200 0.036 0.000 2.415 158 E HA 0.624 4.974 4.350 -0.000 0.000 0.271 158 E C -0.123 176.340 176.600 -0.228 0.000 1.094 158 E CA -0.351 56.032 56.400 -0.028 0.000 0.881 158 E CB 2.198 31.937 29.700 0.065 0.000 1.581 158 E HN 1.199 nan 8.360 nan 0.000 0.460 159 G N 0.413 109.086 108.800 -0.212 0.000 2.549 159 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.404 159 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.404 159 G C -0.451 174.191 174.900 -0.430 0.000 1.292 159 G CA -0.375 44.498 45.100 -0.378 0.000 0.935 159 G HN 0.418 nan 8.290 nan 0.000 0.512 160 S N 0.419 115.843 115.700 -0.460 0.000 2.566 160 S HA 0.463 4.933 4.470 -0.000 0.000 0.280 160 S C 0.421 174.844 174.600 -0.297 0.000 1.343 160 S CA 0.704 58.739 58.200 -0.276 0.000 1.036 160 S CB 0.763 63.967 63.200 0.007 0.000 0.866 160 S HN 0.684 nan 8.310 nan 0.000 0.526 161 Q N 0.199 119.912 119.800 -0.146 0.000 2.501 161 Q HA 0.663 5.003 4.340 -0.000 0.000 0.288 161 Q C -1.758 174.282 176.000 0.066 0.000 1.051 161 Q CA -0.772 54.979 55.803 -0.087 0.000 0.788 161 Q CB 2.430 31.133 28.738 -0.059 0.000 1.469 161 Q HN 0.691 nan 8.270 nan 0.000 0.416 162 Y N 0.422 120.535 120.300 -0.311 0.000 2.474 162 Y HA 0.376 4.926 4.550 -0.000 0.000 0.326 162 Y C -1.841 173.690 175.900 -0.615 0.000 1.160 162 Y CA -0.421 57.544 58.100 -0.226 0.000 1.056 162 Y CB 1.641 40.076 38.460 -0.041 0.000 1.330 162 Y HN 0.679 nan 8.280 nan 0.000 0.447 163 H N 4.668 123.768 119.070 0.050 0.000 3.029 163 H HA 0.810 5.366 4.556 -0.000 0.000 0.358 163 H C -1.498 173.815 175.328 -0.024 0.000 1.129 163 H CA -0.751 55.328 56.048 0.052 0.000 1.230 163 H CB 2.007 31.792 29.762 0.039 0.000 1.827 163 H HN 0.531 nan 8.280 nan 0.000 0.530 164 V N 2.308 122.359 119.914 0.229 0.000 3.282 164 V HA 0.526 4.646 4.120 -0.000 0.000 0.295 164 V C -1.157 175.305 176.094 0.614 0.000 1.451 164 V CA -1.079 61.414 62.300 0.322 0.000 1.062 164 V CB 2.756 34.701 31.823 0.203 0.000 1.128 164 V HN 0.810 nan 8.190 nan 0.000 0.456 165 F N -0.711 119.534 119.950 0.493 0.000 2.978 165 F HA 0.985 5.512 4.527 -0.000 0.000 0.324 165 F C -0.894 175.226 175.800 0.533 0.000 1.157 165 F CA -0.415 57.921 58.000 0.559 0.000 0.879 165 F CB 0.811 40.109 39.000 0.498 0.000 1.364 165 F HN 1.269 nan 8.300 nan 0.000 0.465 166 A N 0.386 123.448 122.820 0.402 0.000 2.564 166 A HA 0.845 5.165 4.320 -0.000 0.000 0.291 166 A C -2.291 175.565 177.584 0.454 0.000 1.102 166 A CA -0.552 51.559 52.037 0.122 0.000 0.660 166 A CB 1.550 20.585 19.000 0.057 0.000 1.283 166 A HN 1.616 nan 8.150 nan 0.000 0.430 167 V N 0.005 120.089 119.914 0.283 0.000 2.752 167 V HA 0.771 4.891 4.120 -0.000 0.000 0.302 167 V C 0.286 176.479 176.094 0.165 0.000 1.133 167 V CA 0.368 62.859 62.300 0.317 0.000 0.919 167 V CB 1.723 33.801 31.823 0.426 0.000 1.026 167 V HN 1.926 nan 8.190 nan 0.000 0.429 168 G N 2.051 110.934 108.800 0.139 0.000 2.649 168 G HA2 0.565 4.525 3.960 -0.000 0.000 0.290 168 G HA3 0.565 4.525 3.960 -0.000 0.000 0.290 168 G C 0.509 175.423 174.900 0.022 0.000 1.426 168 G CA 0.168 45.290 45.100 0.038 0.000 0.794 168 G HN 0.924 nan 8.290 nan 0.000 0.483 169 G N -1.162 107.595 108.800 -0.071 0.000 2.683 169 G HA2 0.376 4.336 3.960 -0.000 0.000 0.213 169 G HA3 0.376 4.336 3.960 -0.000 0.000 0.213 169 G C 0.536 175.235 174.900 -0.335 0.000 1.142 169 G CA 1.103 46.168 45.100 -0.059 0.000 0.793 169 G HN 0.848 nan 8.290 nan 0.000 0.534 170 E N 0.124 119.914 120.200 -0.683 0.000 2.450 170 E HA 0.469 4.819 4.350 -0.000 0.000 0.272 170 E C -3.052 172.742 176.600 -1.343 0.000 0.967 170 E CA -2.118 53.697 56.400 -0.976 0.000 0.818 170 E CB 1.654 31.111 29.700 -0.405 0.000 1.401 170 E HN -0.073 nan 8.360 nan 0.000 0.450 171 P HA 0.115 nan 4.420 nan 0.000 0.277 171 P C -0.070 177.038 177.300 -0.319 0.000 1.276 171 P CA -0.556 62.293 63.100 -0.419 0.000 0.788 171 P CB 0.792 32.425 31.700 -0.111 0.000 1.114 172 L N 1.183 122.243 121.223 -0.272 0.000 2.369 172 L HA 0.117 4.457 4.340 -0.000 0.000 0.279 172 L C -0.344 176.288 176.870 -0.396 0.000 1.108 172 L CA -0.029 54.602 54.840 -0.348 0.000 0.852 172 L CB -0.487 41.296 42.059 -0.460 0.000 1.169 172 L HN 0.274 nan 8.230 nan 0.000 0.452 173 D N 5.341 125.552 120.400 -0.314 0.000 2.325 173 D HA 0.415 5.055 4.640 -0.000 0.000 0.251 173 D C -0.728 175.408 176.300 -0.273 0.000 1.196 173 D CA 0.046 53.888 54.000 -0.264 0.000 0.866 173 D CB 0.932 41.630 40.800 -0.170 0.000 1.101 173 D HN 0.242 nan 8.370 nan 0.000 0.476 174 L N 0.561 121.630 121.223 -0.256 0.000 2.309 174 L HA 0.657 4.997 4.340 -0.000 0.000 0.261 174 L C -0.596 176.364 176.870 0.151 0.000 1.021 174 L CA -1.053 53.719 54.840 -0.114 0.000 0.823 174 L CB 1.196 43.133 42.059 -0.203 0.000 1.366 174 L HN 0.175 nan 8.230 nan 0.000 0.423 175 Q N -0.092 119.876 119.800 0.279 0.000 2.331 175 Q HA 0.708 5.048 4.340 -0.000 0.000 0.272 175 Q C -1.119 175.022 176.000 0.236 0.000 1.062 175 Q CA -0.485 55.497 55.803 0.298 0.000 0.806 175 Q CB 2.643 31.459 28.738 0.130 0.000 1.312 175 Q HN 1.039 nan 8.270 nan 0.000 0.431 176 G N 2.115 110.837 108.800 -0.129 0.000 2.509 176 G HA2 0.757 4.717 3.960 -0.000 0.000 0.328 176 G HA3 0.757 4.717 3.960 -0.000 0.000 0.328 176 G C -1.411 173.389 174.900 -0.167 0.000 1.194 176 G CA -0.537 44.347 45.100 -0.360 0.000 0.967 176 G HN 0.565 nan 8.290 nan 0.000 0.488 177 L N 0.150 121.331 121.223 -0.070 0.000 2.591 177 L HA 0.685 5.025 4.340 -0.000 0.000 0.257 177 L C -1.571 175.305 176.870 0.010 0.000 0.935 177 L CA -0.823 53.986 54.840 -0.052 0.000 0.873 177 L CB 1.830 43.848 42.059 -0.068 0.000 1.397 177 L HN 0.595 nan 8.230 nan 0.000 0.414 178 V N 2.408 122.319 119.914 -0.005 0.000 3.113 178 V HA 0.534 4.654 4.120 -0.000 0.000 0.316 178 V C 0.933 177.047 176.094 0.033 0.000 1.125 178 V CA 0.355 62.680 62.300 0.042 0.000 1.026 178 V CB 2.326 34.191 31.823 0.070 0.000 1.080 178 V HN 1.007 nan 8.190 nan 0.000 0.444 179 T N 0.888 115.469 114.554 0.045 0.000 2.612 179 T HA 0.003 4.353 4.350 -0.000 0.000 0.251 179 T C 0.303 175.010 174.700 0.013 0.000 1.090 179 T CA 0.921 63.034 62.100 0.023 0.000 1.198 179 T CB -0.191 68.693 68.868 0.027 0.000 0.878 179 T HN 0.670 nan 8.240 nan 0.000 0.401 180 D N 1.050 121.455 120.400 0.009 0.000 2.392 180 D HA 0.544 5.184 4.640 -0.000 0.000 0.228 180 D C 0.399 176.695 176.300 -0.006 0.000 1.074 180 D CA -0.310 53.684 54.000 -0.010 0.000 0.838 180 D CB 1.532 42.313 40.800 -0.032 0.000 1.067 180 D HN 0.302 nan 8.370 nan 0.000 0.511 181 A N 3.961 126.783 122.820 0.003 0.000 2.248 181 A HA -0.145 4.175 4.320 -0.000 0.000 0.210 181 A C 1.590 179.174 177.584 0.001 0.000 1.174 181 A CA 0.598 52.644 52.037 0.014 0.000 0.750 181 A CB -0.264 18.741 19.000 0.009 0.000 0.780 181 A HN 0.623 nan 8.150 nan 0.000 0.478 182 R N -1.391 119.094 120.500 -0.025 0.000 2.393 182 R HA 0.140 4.480 4.340 -0.000 0.000 0.244 182 R C -0.451 175.800 176.300 -0.082 0.000 0.920 182 R CA 0.098 56.175 56.100 -0.038 0.000 1.076 182 R CB -0.600 29.678 30.300 -0.037 0.000 1.119 182 R HN 0.126 nan 8.270 nan 0.000 0.524 183 T N 2.271 116.743 114.554 -0.137 0.000 2.916 183 T HA 0.072 4.422 4.350 -0.000 0.000 0.303 183 T C 0.092 174.595 174.700 -0.329 0.000 1.025 183 T CA 0.093 62.000 62.100 -0.323 0.000 1.142 183 T CB 0.974 69.467 68.868 -0.625 0.000 0.947 183 T HN 0.073 nan 8.240 nan 0.000 0.544 184 K N 3.251 123.474 120.400 -0.294 0.000 3.216 184 K HA 0.183 4.503 4.320 -0.000 0.000 0.277 184 K C -0.516 176.005 176.600 -0.131 0.000 1.246 184 K CA -0.088 56.104 56.287 -0.158 0.000 1.227 184 K CB -0.715 31.726 32.500 -0.099 0.000 1.487 184 K HN 0.457 nan 8.250 nan 0.000 0.341 185 Y N 0.812 121.120 120.300 0.013 0.000 2.578 185 Y HA -0.034 4.516 4.550 -0.000 0.000 0.339 185 Y C 0.862 176.773 175.900 0.018 0.000 1.231 185 Y CA 0.000 58.112 58.100 0.020 0.000 1.461 185 Y CB 0.387 38.862 38.460 0.025 0.000 1.323 185 Y HN 0.023 nan 8.280 nan 0.000 0.590 186 K N 1.841 122.356 120.400 0.191 0.000 2.270 186 K HA 0.049 4.369 4.320 -0.000 0.000 0.276 186 K C 1.033 177.695 176.600 0.103 0.000 1.023 186 K CA -0.071 56.279 56.287 0.106 0.000 0.955 186 K CB 0.518 33.064 32.500 0.077 0.000 0.975 186 K HN 0.729 nan 8.250 nan 0.000 0.471 187 E N 1.050 121.293 120.200 0.071 0.000 2.158 187 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 187 E C -0.114 176.504 176.600 0.030 0.000 0.982 187 E CA 0.834 57.267 56.400 0.056 0.000 0.823 187 E CB 0.254 29.982 29.700 0.045 0.000 0.766 187 E HN 0.508 nan 8.360 nan 0.000 0.468 188 E N -0.616 119.598 120.200 0.025 0.000 2.195 188 E HA 0.386 4.736 4.350 -0.000 0.000 0.271 188 E C -0.312 176.293 176.600 0.009 0.000 0.923 188 E CA -0.054 56.351 56.400 0.008 0.000 0.790 188 E CB 1.457 31.161 29.700 0.007 0.000 1.155 188 E HN 0.322 nan 8.360 nan 0.000 0.402 189 G N 1.745 110.539 108.800 -0.009 0.000 2.138 189 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.193 189 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.193 189 G C -0.488 174.401 174.900 -0.017 0.000 0.998 189 G CA -0.039 45.057 45.100 -0.007 0.000 0.668 189 G HN 0.821 nan 8.290 nan 0.000 0.516 190 V N -0.913 118.973 119.914 -0.047 0.000 2.963 190 V HA 0.490 4.610 4.120 -0.000 0.000 0.272 190 V C -0.932 175.087 176.094 -0.126 0.000 1.559 190 V CA -0.297 61.957 62.300 -0.076 0.000 0.959 190 V CB 1.944 33.754 31.823 -0.022 0.000 1.202 190 V HN 0.866 nan 8.190 nan 0.000 0.447 191 V N 6.577 126.336 119.914 -0.258 0.000 2.389 191 V HA 0.574 4.694 4.120 -0.000 0.000 0.264 191 V C 0.698 176.807 176.094 0.025 0.000 1.049 191 V CA 0.392 62.520 62.300 -0.286 0.000 0.932 191 V CB 0.856 32.137 31.823 -0.904 0.000 1.011 191 V HN 1.040 nan 8.190 nan 0.000 0.475 192 T N 3.986 118.588 114.554 0.080 0.000 2.870 192 T HA 0.535 4.885 4.350 -0.000 0.000 0.277 192 T C 1.324 176.164 174.700 0.233 0.000 1.000 192 T CA -0.604 61.549 62.100 0.090 0.000 0.982 192 T CB 1.351 70.196 68.868 -0.038 0.000 1.249 192 T HN 0.308 nan 8.240 nan 0.000 0.589 193 I N 0.633 121.259 120.570 0.092 0.000 2.099 193 I HA -0.161 4.009 4.170 -0.000 0.000 0.239 193 I C 2.433 178.630 176.117 0.133 0.000 1.066 193 I CA 1.345 62.706 61.300 0.101 0.000 1.324 193 I CB -1.263 36.713 38.000 -0.040 0.000 1.037 193 I HN 0.558 nan 8.210 nan 0.000 0.401 194 K N 1.284 121.743 120.400 0.099 0.000 2.097 194 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 194 K C 1.772 178.424 176.600 0.087 0.000 1.049 194 K CA 2.088 58.426 56.287 0.085 0.000 0.933 194 K CB -2.223 30.322 32.500 0.075 0.000 0.717 194 K HN 0.404 nan 8.250 nan 0.000 0.442 195 T N 1.331 115.941 114.554 0.093 0.000 2.848 195 T HA -0.137 4.213 4.350 -0.000 0.000 0.269 195 T C 1.711 176.456 174.700 0.076 0.000 1.081 195 T CA 1.642 63.782 62.100 0.067 0.000 1.125 195 T CB -0.164 68.731 68.868 0.044 0.000 0.848 195 T HN 0.382 nan 8.240 nan 0.000 0.503 196 I N -0.633 120.015 120.570 0.130 0.000 3.345 196 I HA 0.261 4.431 4.170 -0.000 0.000 0.258 196 I C 0.878 177.058 176.117 0.104 0.000 1.134 196 I CA 0.604 61.981 61.300 0.128 0.000 1.457 196 I CB 0.203 38.328 38.000 0.208 0.000 1.425 196 I HN -0.056 nan 8.210 nan 0.000 0.461 197 T N 1.806 116.429 114.554 0.115 0.000 2.729 197 T HA 0.146 4.496 4.350 -0.000 0.000 0.296 197 T C 1.049 175.787 174.700 0.064 0.000 0.928 197 T CA -0.492 61.656 62.100 0.080 0.000 1.045 197 T CB 0.303 69.215 68.868 0.073 0.000 0.902 197 T HN 0.119 nan 8.240 nan 0.000 0.500 198 K N 3.500 123.929 120.400 0.050 0.000 2.228 198 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 198 K C 0.811 177.434 176.600 0.039 0.000 1.045 198 K CA 1.283 57.595 56.287 0.041 0.000 0.931 198 K CB -0.090 32.428 32.500 0.031 0.000 0.727 198 K HN 0.585 nan 8.250 nan 0.000 0.458 199 K N 1.088 121.511 120.400 0.038 0.000 2.102 199 K HA 0.073 4.393 4.320 -0.000 0.000 0.244 199 K C 0.232 176.856 176.600 0.039 0.000 1.021 199 K CA -0.473 55.834 56.287 0.034 0.000 0.913 199 K CB 0.518 33.035 32.500 0.028 0.000 1.062 199 K HN -0.042 nan 8.250 nan 0.000 0.485 200 D N 0.943 121.363 120.400 0.034 0.000 2.377 200 D HA 0.067 4.707 4.640 -0.000 0.000 0.245 200 D C 0.479 176.799 176.300 0.034 0.000 1.196 200 D CA 0.134 54.156 54.000 0.037 0.000 0.962 200 D CB 0.610 41.428 40.800 0.029 0.000 1.127 200 D HN 0.275 nan 8.370 nan 0.000 0.471 201 M N 0.158 119.781 119.600 0.038 0.000 2.198 201 M HA 0.262 4.742 4.480 -0.000 0.000 0.315 201 M C -0.006 176.305 176.300 0.017 0.000 1.134 201 M CA -0.157 55.159 55.300 0.027 0.000 1.171 201 M CB 0.632 33.254 32.600 0.036 0.000 1.413 201 M HN 0.061 nan 8.290 nan 0.000 0.467 202 V N -0.695 119.225 119.914 0.010 0.000 3.181 202 V HA 0.260 4.380 4.120 -0.000 0.000 0.308 202 V C 0.369 176.464 176.094 0.001 0.000 1.214 202 V CA -1.008 61.296 62.300 0.006 0.000 1.053 202 V CB 1.541 33.368 31.823 0.006 0.000 1.069 202 V HN 0.928 nan 8.190 nan 0.000 0.441 203 N N 1.360 120.060 118.700 -0.000 0.000 2.182 203 N HA -0.261 4.479 4.740 -0.000 0.000 0.192 203 N C 1.137 176.643 175.510 -0.005 0.000 1.007 203 N CA 2.125 55.173 53.050 -0.003 0.000 0.873 203 N CB -0.620 37.866 38.487 -0.003 0.000 0.998 203 N HN 0.813 nan 8.380 nan 0.000 0.436 204 K N -0.061 120.336 120.400 -0.005 0.000 2.097 204 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 204 K C 0.970 177.562 176.600 -0.015 0.000 1.049 204 K CA 1.622 57.905 56.287 -0.007 0.000 0.933 204 K CB -0.173 32.325 32.500 -0.003 0.000 0.717 204 K HN 0.268 nan 8.250 nan 0.000 0.442 205 D N 0.734 121.124 120.400 -0.017 0.000 2.264 205 D HA -0.152 4.488 4.640 -0.000 0.000 0.208 205 D C 1.782 178.064 176.300 -0.031 0.000 0.966 205 D CA 0.826 54.806 54.000 -0.034 0.000 0.864 205 D CB -0.040 40.738 40.800 -0.037 0.000 0.933 205 D HN 0.210 nan 8.370 nan 0.000 0.499 206 Q N 0.055 119.844 119.800 -0.018 0.000 2.167 206 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 206 Q C 1.784 177.771 176.000 -0.022 0.000 0.970 206 Q CA 1.202 56.997 55.803 -0.014 0.000 0.855 206 Q CB 0.333 29.066 28.738 -0.008 0.000 0.911 206 Q HN 0.391 nan 8.270 nan 0.000 0.438 207 V N -2.899 117.001 119.914 -0.023 0.000 3.050 207 V HA 0.320 4.440 4.120 -0.000 0.000 0.223 207 V C 0.247 176.320 176.094 -0.034 0.000 1.162 207 V CA 0.011 62.294 62.300 -0.028 0.000 1.247 207 V CB 0.317 32.129 31.823 -0.019 0.000 1.125 207 V HN 0.164 nan 8.190 nan 0.000 0.508 208 L N 2.257 123.465 121.223 -0.025 0.000 2.563 208 L HA 0.603 4.943 4.340 -0.000 0.000 0.259 208 L C -1.174 175.687 176.870 -0.014 0.000 1.034 208 L CA -0.254 54.572 54.840 -0.023 0.000 0.899 208 L CB 1.051 43.100 42.059 -0.018 0.000 1.159 208 L HN 0.460 nan 8.230 nan 0.000 0.456 209 N N 4.952 123.641 118.700 -0.019 0.000 2.406 209 N HA 0.370 5.110 4.740 -0.000 0.000 0.251 209 N C -1.995 173.520 175.510 0.008 0.000 1.069 209 N CA -2.172 50.874 53.050 -0.007 0.000 0.947 209 N CB 1.648 40.127 38.487 -0.012 0.000 1.111 209 N HN 0.296 nan 8.380 nan 0.000 0.497 210 P HA -0.015 nan 4.420 nan 0.000 0.226 210 P C 0.807 178.128 177.300 0.034 0.000 1.153 210 P CA 0.576 63.690 63.100 0.023 0.000 0.777 210 P CB 0.414 32.124 31.700 0.017 0.000 0.794 211 I N -1.152 119.438 120.570 0.035 0.000 2.270 211 I HA -0.089 4.081 4.170 -0.000 0.000 0.239 211 I C 0.998 177.161 176.117 0.077 0.000 1.080 211 I CA 1.137 62.465 61.300 0.047 0.000 1.383 211 I CB -1.343 36.680 38.000 0.039 0.000 1.097 211 I HN -0.282 nan 8.210 nan 0.000 0.420 212 S N 3.430 119.169 115.700 0.066 0.000 3.638 212 S HA 0.030 4.500 4.470 -0.000 0.000 0.225 212 S C 0.040 174.755 174.600 0.192 0.000 1.069 212 S CA 0.374 58.626 58.200 0.087 0.000 1.170 212 S CB -1.249 61.930 63.200 -0.035 0.000 1.603 212 S HN 0.232 nan 8.310 nan 0.000 0.518 213 K N 1.096 121.670 120.400 0.289 0.000 2.427 213 K HA 0.757 5.077 4.320 -0.000 0.000 0.252 213 K C -0.142 176.611 176.600 0.256 0.000 0.931 213 K CA -0.611 55.880 56.287 0.340 0.000 0.793 213 K CB 2.248 34.833 32.500 0.142 0.000 1.211 213 K HN 0.339 nan 8.250 nan 0.000 0.426 214 A N 1.961 124.808 122.820 0.046 0.000 3.423 214 A HA 0.739 5.059 4.320 -0.000 0.000 0.226 214 A C -1.160 176.206 177.584 -0.363 0.000 1.055 214 A CA -0.446 51.421 52.037 -0.283 0.000 0.786 214 A CB 1.056 19.612 19.000 -0.740 0.000 1.400 214 A HN 0.443 nan 8.150 nan 0.000 0.673 215 K N -0.525 119.594 120.400 -0.468 0.000 2.409 215 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 215 K C -1.249 174.916 176.600 -0.724 0.000 1.036 215 K CA -0.540 55.480 56.287 -0.444 0.000 0.871 215 K CB 1.679 34.031 32.500 -0.247 0.000 1.374 215 K HN 0.474 nan 8.250 nan 0.000 0.459 216 L N 3.643 124.494 121.223 -0.620 0.000 2.990 216 L HA 0.057 4.397 4.340 -0.000 0.000 0.231 216 L C 0.936 177.633 176.870 -0.288 0.000 1.341 216 L CA 0.087 54.484 54.840 -0.738 0.000 1.208 216 L CB -0.177 41.545 42.059 -0.562 0.000 1.571 216 L HN 0.617 nan 8.230 nan 0.000 0.453 217 D N -0.131 120.194 120.400 -0.124 0.000 2.144 217 D HA -0.144 4.496 4.640 -0.000 0.000 0.200 217 D C 0.651 177.019 176.300 0.113 0.000 0.978 217 D CA 0.963 54.984 54.000 0.035 0.000 0.833 217 D CB 0.403 41.227 40.800 0.041 0.000 0.961 217 D HN 0.198 nan 8.370 nan 0.000 0.470 218 K N 0.227 120.816 120.400 0.315 0.000 2.267 218 K HA 0.471 4.791 4.320 -0.000 0.000 0.236 218 K C -0.780 175.970 176.600 0.250 0.000 1.030 218 K CA -0.687 55.727 56.287 0.212 0.000 0.930 218 K CB 1.158 33.679 32.500 0.034 0.000 1.182 218 K HN 0.067 nan 8.250 nan 0.000 0.474 219 D N -2.259 118.226 120.400 0.142 0.000 2.756 219 D HA 0.463 5.103 4.640 -0.000 0.000 0.226 219 D C -0.117 176.252 176.300 0.114 0.000 1.186 219 D CA -0.346 53.738 54.000 0.140 0.000 0.845 219 D CB 1.349 42.194 40.800 0.075 0.000 1.610 219 D HN 0.500 nan 8.370 nan 0.000 0.465 220 G N 2.044 110.929 108.800 0.141 0.000 2.249 220 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.273 220 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.273 220 G C 0.437 175.394 174.900 0.095 0.000 1.036 220 G CA 1.009 46.173 45.100 0.108 0.000 0.824 220 G HN 0.438 nan 8.290 nan 0.000 0.504 221 M N -1.806 117.884 119.600 0.150 0.000 2.724 221 M HA 0.428 4.908 4.480 -0.000 0.000 0.231 221 M C 0.156 176.469 176.300 0.021 0.000 1.568 221 M CA 0.223 55.544 55.300 0.035 0.000 1.153 221 M CB 0.474 33.012 32.600 -0.105 0.000 1.345 221 M HN 0.127 nan 8.290 nan 0.000 0.555 222 Y N 2.524 122.867 120.300 0.071 0.000 2.383 222 Y HA 0.420 4.970 4.550 -0.000 0.000 0.344 222 Y C -2.126 173.936 175.900 0.270 0.000 0.986 222 Y CA -3.620 54.569 58.100 0.148 0.000 1.175 222 Y CB -0.810 37.587 38.460 -0.104 0.000 1.152 222 Y HN 0.148 nan 8.280 nan 0.000 0.511 223 P HA -0.024 nan 4.420 nan 0.000 0.269 223 P C 0.538 177.940 177.300 0.171 0.000 1.209 223 P CA 0.085 63.265 63.100 0.134 0.000 0.776 223 P CB 1.716 33.430 31.700 0.023 0.000 0.876 224 V N 1.886 121.774 119.914 -0.043 0.000 3.129 224 V HA -0.114 4.006 4.120 -0.000 0.000 0.259 224 V C 2.392 178.366 176.094 -0.200 0.000 1.116 224 V CA 1.328 63.530 62.300 -0.163 0.000 1.127 224 V CB -1.552 29.938 31.823 -0.555 0.000 0.742 224 V HN 0.617 nan 8.190 nan 0.000 0.474 225 E N 0.197 120.333 120.200 -0.107 0.000 2.396 225 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 225 E C 1.755 178.327 176.600 -0.048 0.000 1.023 225 E CA 1.179 57.560 56.400 -0.031 0.000 0.857 225 E CB 0.064 29.820 29.700 0.094 0.000 0.775 225 E HN 0.695 nan 8.360 nan 0.000 0.525 226 I N -1.659 118.823 120.570 -0.147 0.000 3.518 226 I HA 0.082 4.252 4.170 -0.000 0.000 0.260 226 I C -0.034 175.793 176.117 -0.483 0.000 1.148 226 I CA -0.318 60.790 61.300 -0.320 0.000 1.440 226 I CB 0.186 37.880 38.000 -0.511 0.000 1.485 226 I HN 0.017 nan 8.210 nan 0.000 0.456 227 W N 3.036 124.275 121.300 -0.102 0.000 2.322 227 W HA 0.345 5.005 4.660 -0.000 0.000 0.307 227 W C -0.038 176.366 176.519 -0.192 0.000 1.220 227 W CA -0.126 57.163 57.345 -0.092 0.000 1.210 227 W CB 0.269 29.702 29.460 -0.045 0.000 1.223 227 W HN 0.024 nan 8.180 nan 0.000 0.511 228 H N 3.478 122.730 119.070 0.303 0.000 2.679 228 H HA 0.272 4.828 4.556 -0.000 0.000 0.367 228 H C -2.183 173.156 175.328 0.019 0.000 1.162 228 H CA -2.302 53.889 56.048 0.237 0.000 1.181 228 H CB 1.682 31.546 29.762 0.170 0.000 1.693 228 H HN 0.067 nan 8.280 nan 0.000 0.538 229 P HA -0.064 nan 4.420 nan 0.000 0.262 229 P C -0.357 176.781 177.300 -0.270 0.000 1.199 229 P CA 0.267 63.092 63.100 -0.459 0.000 0.763 229 P CB 0.503 31.572 31.700 -1.052 0.000 0.790 230 D N 5.347 125.637 120.400 -0.182 0.000 2.232 230 D HA 0.214 4.854 4.640 -0.000 0.000 0.242 230 D C -2.056 174.230 176.300 -0.024 0.000 1.093 230 D CA -2.773 51.197 54.000 -0.050 0.000 0.845 230 D CB 0.663 41.463 40.800 0.000 0.000 1.124 230 D HN 0.194 nan 8.370 nan 0.000 0.467 231 P HA 0.171 nan 4.420 nan 0.000 0.241 231 P C -0.626 176.694 177.300 0.034 0.000 1.760 231 P CA -0.364 62.785 63.100 0.081 0.000 1.081 231 P CB 0.013 31.767 31.700 0.092 0.000 1.975 232 A N 4.131 126.959 122.820 0.013 0.000 2.475 232 A HA 0.105 4.425 4.320 -0.000 0.000 0.293 232 A C 1.522 179.108 177.584 0.003 0.000 1.252 232 A CA -0.371 51.665 52.037 -0.001 0.000 0.920 232 A CB 0.041 19.027 19.000 -0.023 0.000 1.125 232 A HN 0.313 nan 8.150 nan 0.000 0.528 233 K N 2.295 122.699 120.400 0.006 0.000 2.449 233 K HA -0.255 4.065 4.320 -0.000 0.000 0.201 233 K C 0.026 176.625 176.600 -0.001 0.000 1.022 233 K CA 2.306 58.596 56.287 0.004 0.000 0.926 233 K CB -0.938 31.564 32.500 0.004 0.000 0.817 233 K HN 0.694 nan 8.250 nan 0.000 0.510 234 N N 0.039 118.735 118.700 -0.006 0.000 2.296 234 N HA 0.369 5.109 4.740 -0.000 0.000 0.294 234 N C -1.486 174.012 175.510 -0.021 0.000 1.033 234 N CA -0.669 52.374 53.050 -0.012 0.000 0.839 234 N CB 1.941 40.421 38.487 -0.012 0.000 1.395 234 N HN 0.113 nan 8.380 nan 0.000 0.479 235 E N 0.423 120.608 120.200 -0.025 0.000 2.390 235 E HA 0.269 4.619 4.350 -0.000 0.000 0.280 235 E C -1.101 175.475 176.600 -0.040 0.000 0.992 235 E CA -0.422 55.956 56.400 -0.035 0.000 0.790 235 E CB 1.493 31.181 29.700 -0.020 0.000 1.248 235 E HN 0.471 nan 8.360 nan 0.000 0.447 236 N N 0.556 119.223 118.700 -0.056 0.000 2.194 236 N HA 0.184 4.924 4.740 -0.000 0.000 0.231 236 N C -1.495 173.983 175.510 -0.053 0.000 1.247 236 N CA 0.222 53.241 53.050 -0.051 0.000 0.884 236 N CB 0.923 39.372 38.487 -0.064 0.000 1.146 236 N HN 0.417 nan 8.380 nan 0.000 0.516 237 T N -0.893 113.628 114.554 -0.056 0.000 2.908 237 T HA 0.589 4.939 4.350 -0.000 0.000 0.290 237 T C -0.519 174.144 174.700 -0.062 0.000 1.034 237 T CA -0.880 61.195 62.100 -0.042 0.000 1.010 237 T CB 2.104 70.934 68.868 -0.062 0.000 1.068 237 T HN -0.126 nan 8.240 nan 0.000 0.481 238 R N 1.531 121.969 120.500 -0.103 0.000 2.439 238 R HA 0.512 4.852 4.340 -0.000 0.000 0.310 238 R C -1.326 174.590 176.300 -0.639 0.000 0.955 238 R CA -0.723 55.171 56.100 -0.344 0.000 0.853 238 R CB 1.441 31.649 30.300 -0.154 0.000 1.171 238 R HN 0.940 nan 8.270 nan 0.000 0.449 239 Y N 0.738 120.382 120.300 -1.093 0.000 2.634 239 Y HA 0.869 5.419 4.550 -0.000 0.000 0.340 239 Y C -1.124 173.723 175.900 -1.754 0.000 1.058 239 Y CA -1.621 55.727 58.100 -1.254 0.000 1.081 239 Y CB 1.530 39.679 38.460 -0.517 0.000 1.295 239 Y HN 0.373 nan 8.280 nan 0.000 0.487 240 F N -1.179 118.701 119.950 -0.117 0.000 2.765 240 F HA 0.809 5.336 4.527 -0.000 0.000 0.313 240 F C -0.313 175.504 175.800 0.029 0.000 1.136 240 F CA -1.187 56.772 58.000 -0.068 0.000 0.952 240 F CB 1.124 40.012 39.000 -0.187 0.000 1.268 240 F HN 0.998 nan 8.300 nan 0.000 0.441 241 G N 0.799 109.780 108.800 0.302 0.000 2.427 241 G HA2 0.568 4.528 3.960 -0.000 0.000 0.306 241 G HA3 0.568 4.528 3.960 -0.000 0.000 0.306 241 G C -2.362 172.570 174.900 0.053 0.000 1.280 241 G CA -0.451 44.746 45.100 0.160 0.000 0.837 241 G HN 1.516 nan 8.290 nan 0.000 0.482 242 N N -2.328 116.329 118.700 -0.071 0.000 2.636 242 N HA 0.519 5.259 4.740 -0.000 0.000 0.261 242 N C -1.866 173.639 175.510 -0.008 0.000 1.195 242 N CA -0.823 52.216 53.050 -0.018 0.000 0.902 242 N CB 1.816 40.327 38.487 0.040 0.000 1.627 242 N HN 0.797 nan 8.380 nan 0.000 0.491 243 Y N 0.902 121.203 120.300 0.001 0.000 2.361 243 Y HA 0.669 5.219 4.550 -0.000 0.000 0.332 243 Y C -0.961 175.001 175.900 0.103 0.000 1.101 243 Y CA -0.405 57.782 58.100 0.144 0.000 1.137 243 Y CB 2.007 40.608 38.460 0.235 0.000 1.207 243 Y HN 0.634 nan 8.280 nan 0.000 0.463 244 T N 6.146 120.261 114.554 -0.731 0.000 3.068 244 T HA 0.402 4.752 4.350 -0.000 0.000 0.364 244 T C 0.254 174.361 174.700 -0.988 0.000 1.161 244 T CA -0.370 61.323 62.100 -0.679 0.000 1.155 244 T CB 0.115 68.830 68.868 -0.255 0.000 1.060 244 T HN 1.036 nan 8.240 nan 0.000 0.513 245 G N 1.183 109.206 108.800 -1.296 0.000 2.744 245 G HA2 0.550 4.510 3.960 -0.000 0.000 0.257 245 G HA3 0.550 4.510 3.960 -0.000 0.000 0.257 245 G C 0.480 175.282 174.900 -0.163 0.000 1.244 245 G CA 0.460 45.235 45.100 -0.542 0.000 0.916 245 G HN 1.142 nan 8.290 nan 0.000 0.564 246 G N -2.285 106.531 108.800 0.026 0.000 2.497 246 G HA2 0.299 4.259 3.960 -0.000 0.000 0.686 246 G HA3 0.299 4.259 3.960 -0.000 0.000 0.686 246 G C 0.587 175.533 174.900 0.076 0.000 1.288 246 G CA 0.550 45.667 45.100 0.028 0.000 0.899 246 G HN 1.619 nan 8.290 nan 0.000 0.608 247 T N -3.848 110.757 114.554 0.084 0.000 2.925 247 T HA 0.147 4.497 4.350 -0.000 0.000 0.245 247 T C 2.419 177.204 174.700 0.142 0.000 1.025 247 T CA 2.667 64.852 62.100 0.141 0.000 1.149 247 T CB -0.473 68.450 68.868 0.092 0.000 0.866 247 T HN 1.650 nan 8.240 nan 0.000 0.437 248 T N -0.176 114.421 114.554 0.072 0.000 3.004 248 T HA 0.118 4.468 4.350 -0.000 0.000 0.243 248 T C 0.959 175.662 174.700 0.004 0.000 1.020 248 T CA 0.708 62.841 62.100 0.056 0.000 1.145 248 T CB -1.348 67.546 68.868 0.043 0.000 0.876 248 T HN 0.395 nan 8.240 nan 0.000 0.449 249 T N 3.760 118.305 114.554 -0.015 0.000 2.439 249 T HA -0.077 4.273 4.350 -0.000 0.000 0.516 249 T C -2.554 172.108 174.700 -0.062 0.000 0.826 249 T CA -0.170 61.900 62.100 -0.050 0.000 3.736 249 T CB -1.429 67.388 68.868 -0.085 0.000 0.873 249 T HN 0.375 nan 8.240 nan 0.000 0.244 250 P HA 0.133 nan 4.420 nan 0.000 0.262 250 P C -2.045 175.225 177.300 -0.051 0.000 1.182 250 P CA -0.993 62.084 63.100 -0.037 0.000 0.761 250 P CB -0.018 31.667 31.700 -0.024 0.000 0.795 251 P HA 0.154 nan 4.420 nan 0.000 0.272 251 P C -0.893 176.371 177.300 -0.060 0.000 1.230 251 P CA 0.117 63.186 63.100 -0.051 0.000 0.788 251 P CB 0.540 32.213 31.700 -0.045 0.000 0.949 252 V N -0.533 119.335 119.914 -0.076 0.000 3.147 252 V HA 0.724 4.844 4.120 -0.000 0.000 0.299 252 V C -1.049 174.944 176.094 -0.168 0.000 1.302 252 V CA -0.792 61.444 62.300 -0.107 0.000 1.015 252 V CB 1.759 33.530 31.823 -0.087 0.000 1.086 252 V HN 0.484 nan 8.190 nan 0.000 0.437 253 L N 0.995 122.085 121.223 -0.222 0.000 2.794 253 L HA 0.563 4.903 4.340 -0.000 0.000 0.261 253 L C -1.625 175.028 176.870 -0.361 0.000 0.989 253 L CA -0.431 54.212 54.840 -0.328 0.000 0.900 253 L CB 2.700 44.506 42.059 -0.421 0.000 1.473 253 L HN 0.766 nan 8.230 nan 0.000 0.414 254 Q N 2.378 121.959 119.800 -0.365 0.000 2.425 254 Q HA 0.386 4.726 4.340 -0.000 0.000 0.254 254 Q C -1.191 174.673 176.000 -0.226 0.000 1.032 254 Q CA -0.309 55.331 55.803 -0.273 0.000 0.798 254 Q CB 1.098 29.728 28.738 -0.180 0.000 1.210 254 Q HN 0.256 nan 8.270 nan 0.000 0.491 255 F N 1.689 121.574 119.950 -0.108 0.000 2.462 255 F HA 0.334 4.861 4.527 -0.000 0.000 0.360 255 F C 0.746 176.477 175.800 -0.114 0.000 1.134 255 F CA 0.153 58.088 58.000 -0.109 0.000 1.148 255 F CB 0.854 39.802 39.000 -0.087 0.000 1.147 255 F HN 0.182 nan 8.300 nan 0.000 0.550 256 T N 3.818 118.435 114.554 0.105 0.000 3.289 256 T HA 0.118 4.468 4.350 -0.000 0.000 0.370 256 T C 0.402 175.041 174.700 -0.101 0.000 1.546 256 T CA -0.776 61.316 62.100 -0.014 0.000 1.144 256 T CB 0.928 69.780 68.868 -0.026 0.000 1.379 256 T HN 0.484 nan 8.240 nan 0.000 0.478 257 N N 1.713 120.352 118.700 -0.102 0.000 2.057 257 N HA -0.088 4.652 4.740 -0.000 0.000 0.184 257 N C 1.951 177.390 175.510 -0.117 0.000 1.093 257 N CA 3.115 56.087 53.050 -0.129 0.000 0.902 257 N CB -0.890 37.541 38.487 -0.093 0.000 1.040 257 N HN 0.921 nan 8.380 nan 0.000 0.435 258 T N 0.444 114.949 114.554 -0.082 0.000 2.783 258 T HA -0.282 4.068 4.350 -0.000 0.000 0.218 258 T C 0.899 175.560 174.700 -0.065 0.000 1.314 258 T CA 1.464 63.526 62.100 -0.065 0.000 1.059 258 T CB -1.103 67.732 68.868 -0.054 0.000 0.791 258 T HN 0.239 nan 8.240 nan 0.000 0.509 259 L N 3.451 124.627 121.223 -0.079 0.000 2.361 259 L HA 0.400 4.740 4.340 -0.000 0.000 0.278 259 L C 0.505 177.329 176.870 -0.076 0.000 1.113 259 L CA 0.589 55.383 54.840 -0.077 0.000 0.849 259 L CB 0.333 42.341 42.059 -0.085 0.000 1.155 259 L HN 0.515 nan 8.230 nan 0.000 0.452 260 T N 1.522 116.047 114.554 -0.050 0.000 2.885 260 T HA 0.696 5.046 4.350 -0.000 0.000 0.285 260 T C 0.158 174.844 174.700 -0.023 0.000 1.019 260 T CA -0.619 61.464 62.100 -0.029 0.000 1.010 260 T CB 2.026 70.890 68.868 -0.006 0.000 1.022 260 T HN 0.503 nan 8.240 nan 0.000 0.466 261 T N 1.471 116.022 114.554 -0.005 0.000 2.908 261 T HA 0.587 4.937 4.350 -0.000 0.000 0.290 261 T C -0.119 174.614 174.700 0.056 0.000 1.034 261 T CA -0.824 61.278 62.100 0.004 0.000 1.010 261 T CB 1.467 70.322 68.868 -0.022 0.000 1.068 261 T HN 0.604 nan 8.240 nan 0.000 0.481 262 V N 2.358 122.308 119.914 0.061 0.000 2.318 262 V HA 0.371 4.491 4.120 -0.000 0.000 0.271 262 V C 1.128 177.294 176.094 0.119 0.000 1.030 262 V CA -0.585 61.765 62.300 0.083 0.000 0.844 262 V CB 0.030 31.888 31.823 0.057 0.000 1.015 262 V HN 0.850 nan 8.190 nan 0.000 0.460 263 L N 2.878 124.182 121.223 0.135 0.000 2.275 263 L HA 0.029 4.369 4.340 -0.000 0.000 0.215 263 L C 1.171 178.098 176.870 0.095 0.000 1.119 263 L CA 0.559 55.485 54.840 0.143 0.000 0.790 263 L CB -0.223 41.925 42.059 0.149 0.000 0.919 263 L HN 0.461 nan 8.230 nan 0.000 0.443 264 L N 1.888 123.159 121.223 0.079 0.000 2.615 264 L HA -0.115 4.225 4.340 -0.000 0.000 0.284 264 L C 0.692 177.589 176.870 0.045 0.000 1.237 264 L CA 0.602 55.476 54.840 0.057 0.000 0.905 264 L CB -0.221 41.868 42.059 0.050 0.000 1.149 264 L HN 0.209 nan 8.230 nan 0.000 0.499 265 D N 2.631 123.052 120.400 0.034 0.000 2.447 265 D HA 0.012 4.652 4.640 -0.000 0.000 0.265 265 D C 0.701 177.010 176.300 0.015 0.000 1.250 265 D CA -0.200 53.812 54.000 0.019 0.000 1.046 265 D CB 0.434 41.240 40.800 0.011 0.000 1.095 265 D HN 0.615 nan 8.370 nan 0.000 0.555 266 E N -0.884 119.319 120.200 0.006 0.000 2.219 266 E HA -0.159 4.191 4.350 -0.000 0.000 0.198 266 E C 0.856 177.460 176.600 0.008 0.000 0.998 266 E CA 1.022 57.425 56.400 0.005 0.000 0.818 266 E CB -0.040 29.659 29.700 -0.002 0.000 0.741 266 E HN 0.374 nan 8.360 nan 0.000 0.477 267 N N -0.647 118.059 118.700 0.009 0.000 2.214 267 N HA 0.084 4.824 4.740 -0.000 0.000 0.214 267 N C 0.136 175.656 175.510 0.017 0.000 1.132 267 N CA 0.706 53.763 53.050 0.011 0.000 0.856 267 N CB 1.692 40.184 38.487 0.008 0.000 1.020 267 N HN 0.171 nan 8.380 nan 0.000 0.509 268 G N 0.636 109.448 108.800 0.020 0.000 2.370 268 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.268 268 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.268 268 G C 0.366 175.284 174.900 0.030 0.000 1.122 268 G CA 0.187 45.302 45.100 0.026 0.000 0.963 268 G HN 0.217 nan 8.290 nan 0.000 0.500 269 V N -0.645 119.286 119.914 0.029 0.000 3.431 269 V HA 0.567 4.687 4.120 -0.000 0.000 0.255 269 V C 2.211 178.328 176.094 0.038 0.000 1.403 269 V CA 1.809 64.128 62.300 0.031 0.000 1.101 269 V CB 0.021 31.858 31.823 0.022 0.000 0.891 269 V HN 2.250 nan 8.190 nan 0.000 0.446 270 G N 1.699 110.522 108.800 0.039 0.000 2.578 270 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.275 270 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.275 270 G C -2.794 172.133 174.900 0.045 0.000 1.271 270 G CA 0.099 45.229 45.100 0.050 0.000 0.941 270 G HN 0.398 nan 8.290 nan 0.000 0.564 271 P HA 0.738 nan 4.420 nan 0.000 0.287 271 P C -0.859 176.483 177.300 0.069 0.000 1.290 271 P CA -0.759 62.373 63.100 0.052 0.000 0.889 271 P CB 1.367 33.103 31.700 0.060 0.000 1.190 272 L N 0.240 121.498 121.223 0.057 0.000 2.408 272 L HA 0.445 4.785 4.340 -0.000 0.000 0.268 272 L C -0.684 176.235 176.870 0.082 0.000 0.986 272 L CA -0.427 54.457 54.840 0.074 0.000 0.820 272 L CB 1.385 43.470 42.059 0.043 0.000 1.303 272 L HN 0.339 nan 8.230 nan 0.000 0.411 273 C N 1.981 121.364 119.300 0.138 0.000 2.416 273 C HA 0.199 4.659 4.460 -0.000 0.000 0.355 273 C C 0.826 175.889 174.990 0.121 0.000 1.211 273 C CA -0.925 58.187 59.018 0.158 0.000 1.699 273 C CB -1.289 26.594 27.740 0.239 0.000 2.310 273 C HN 0.584 nan 8.230 nan 0.000 0.539 274 K N 2.835 123.275 120.400 0.067 0.000 2.363 274 K HA 0.414 4.734 4.320 -0.000 0.000 0.289 274 K C 0.831 177.489 176.600 0.096 0.000 1.063 274 K CA 0.822 57.140 56.287 0.051 0.000 0.967 274 K CB 0.259 32.756 32.500 -0.005 0.000 0.987 274 K HN 1.100 nan 8.250 nan 0.000 0.473 275 G N 2.646 111.506 108.800 0.099 0.000 2.716 275 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.686 275 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.686 275 G C -0.149 174.842 174.900 0.153 0.000 1.337 275 G CA -0.864 44.305 45.100 0.114 0.000 0.829 275 G HN 0.633 nan 8.290 nan 0.000 0.599 276 E N 0.149 120.436 120.200 0.145 0.000 2.357 276 E HA 0.231 4.581 4.350 -0.000 0.000 0.194 276 E C 1.352 178.042 176.600 0.150 0.000 1.177 276 E CA 0.698 57.219 56.400 0.202 0.000 0.998 276 E CB -0.422 29.402 29.700 0.206 0.000 1.106 276 E HN 1.004 nan 8.360 nan 0.000 0.470 277 G N 0.722 109.630 108.800 0.181 0.000 2.400 277 G HA2 0.488 4.448 3.960 -0.000 0.000 0.301 277 G HA3 0.488 4.448 3.960 -0.000 0.000 0.301 277 G C -0.778 174.275 174.900 0.254 0.000 1.154 277 G CA -0.558 44.630 45.100 0.146 0.000 0.852 277 G HN 0.238 nan 8.290 nan 0.000 0.511 278 L N 1.596 122.840 121.223 0.035 0.000 2.341 278 L HA 0.602 4.942 4.340 -0.000 0.000 0.278 278 L C -1.424 175.501 176.870 0.091 0.000 1.005 278 L CA -1.065 53.856 54.840 0.136 0.000 0.818 278 L CB 1.689 43.733 42.059 -0.025 0.000 1.259 278 L HN 0.494 nan 8.230 nan 0.000 0.418 279 Y N 5.315 125.602 120.300 -0.023 0.000 2.376 279 Y HA 0.441 4.991 4.550 -0.000 0.000 0.326 279 Y C -0.120 175.779 175.900 -0.002 0.000 0.970 279 Y CA -0.855 57.225 58.100 -0.034 0.000 1.248 279 Y CB 1.285 39.722 38.460 -0.039 0.000 1.117 279 Y HN 0.348 nan 8.280 nan 0.000 0.476 280 L N 3.399 124.647 121.223 0.041 0.000 2.357 280 L HA 0.812 5.152 4.340 -0.000 0.000 0.273 280 L C -0.174 176.738 176.870 0.069 0.000 1.080 280 L CA -0.574 54.258 54.840 -0.014 0.000 0.803 280 L CB 1.489 43.233 42.059 -0.524 0.000 1.174 280 L HN 0.616 nan 8.230 nan 0.000 0.443 281 S N 0.776 116.649 115.700 0.289 0.000 2.542 281 S HA 0.718 5.188 4.470 -0.000 0.000 0.276 281 S C -0.776 174.257 174.600 0.722 0.000 1.148 281 S CA -0.984 57.450 58.200 0.390 0.000 0.886 281 S CB 1.510 64.844 63.200 0.223 0.000 1.109 281 S HN 0.997 nan 8.310 nan 0.000 0.458 282 C N -0.238 119.513 119.300 0.750 0.000 3.233 282 C HA 0.947 5.407 4.460 -0.000 0.000 0.358 282 C C -1.605 173.460 174.990 0.125 0.000 1.461 282 C CA -0.328 59.059 59.018 0.614 0.000 1.180 282 C CB 0.495 28.609 27.740 0.624 0.000 1.604 282 C HN 1.863 nan 8.230 nan 0.000 0.437 283 V N -1.954 117.988 119.914 0.046 0.000 3.023 283 V HA 0.724 4.844 4.120 -0.000 0.000 0.294 283 V C -1.974 174.126 176.094 0.010 0.000 1.324 283 V CA -0.277 61.950 62.300 -0.122 0.000 0.979 283 V CB 1.971 33.576 31.823 -0.363 0.000 1.093 283 V HN 1.020 nan 8.190 nan 0.000 0.434 284 D N 3.792 124.160 120.400 -0.053 0.000 2.472 284 D HA 0.392 5.032 4.640 -0.000 0.000 0.248 284 D C -0.996 175.185 176.300 -0.198 0.000 1.271 284 D CA -0.082 53.908 54.000 -0.016 0.000 0.888 284 D CB 2.020 42.968 40.800 0.246 0.000 1.337 284 D HN 0.496 nan 8.370 nan 0.000 0.526 285 I N 1.873 122.200 120.570 -0.406 0.000 2.337 285 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 285 I C 1.689 177.671 176.117 -0.226 0.000 1.046 285 I CA -0.095 61.045 61.300 -0.268 0.000 1.324 285 I CB 0.918 38.803 38.000 -0.192 0.000 1.409 285 I HN 0.166 nan 8.210 nan 0.000 0.494 286 M N 3.953 123.497 119.600 -0.093 0.000 2.495 286 M HA 0.337 4.817 4.480 -0.000 0.000 0.237 286 M C 0.985 177.222 176.300 -0.105 0.000 1.131 286 M CA 0.176 55.454 55.300 -0.036 0.000 1.032 286 M CB -1.024 31.557 32.600 -0.032 0.000 1.513 286 M HN 0.844 nan 8.290 nan 0.000 0.488 287 G N 0.878 109.600 108.800 -0.130 0.000 2.466 287 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.316 287 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.316 287 G C -1.658 173.150 174.900 -0.153 0.000 1.270 287 G CA -0.641 44.208 45.100 -0.418 0.000 0.982 287 G HN 0.435 nan 8.290 nan 0.000 0.506 288 W N -0.486 120.904 121.300 0.149 0.000 2.578 288 W HA 0.864 5.524 4.660 -0.000 0.000 0.346 288 W C 0.237 176.901 176.519 0.242 0.000 1.075 288 W CA -1.682 55.805 57.345 0.237 0.000 1.233 288 W CB 0.938 30.472 29.460 0.124 0.000 1.358 288 W HN 0.643 nan 8.180 nan 0.000 0.574 289 R N 1.653 122.511 120.500 0.597 0.000 2.297 289 R HA 0.595 4.935 4.340 -0.000 0.000 0.308 289 R C -1.442 175.000 176.300 0.237 0.000 1.029 289 R CA -0.528 55.788 56.100 0.359 0.000 0.929 289 R CB 1.054 31.540 30.300 0.310 0.000 1.046 289 R HN 0.601 nan 8.270 nan 0.000 0.461 290 V N 3.072 123.070 119.914 0.140 0.000 2.495 290 V HA 0.275 4.395 4.120 -0.000 0.000 0.298 290 V C 0.205 176.251 176.094 -0.079 0.000 1.031 290 V CA -1.035 61.271 62.300 0.011 0.000 0.871 290 V CB 1.604 33.418 31.823 -0.016 0.000 0.988 290 V HN 0.937 nan 8.190 nan 0.000 0.432 291 T N 1.675 116.169 114.554 -0.101 0.000 2.870 291 T HA 0.270 4.620 4.350 -0.000 0.000 0.300 291 T C 0.322 174.903 174.700 -0.198 0.000 0.989 291 T CA -0.632 61.397 62.100 -0.117 0.000 1.139 291 T CB 0.657 69.499 68.868 -0.042 0.000 0.920 291 T HN 0.469 nan 8.240 nan 0.000 0.537 292 R N 3.403 123.704 120.500 -0.332 0.000 2.605 292 R HA 0.207 4.547 4.340 -0.000 0.000 0.271 292 R C 0.377 176.390 176.300 -0.478 0.000 1.418 292 R CA -0.041 55.706 56.100 -0.589 0.000 1.102 292 R CB -1.660 27.784 30.300 -1.426 0.000 1.131 292 R HN 0.987 nan 8.270 nan 0.000 0.554 293 N N 1.191 119.699 118.700 -0.320 0.000 2.614 293 N HA -0.105 4.635 4.740 -0.000 0.000 0.391 293 N C -1.087 174.215 175.510 -0.347 0.000 0.680 293 N CA -0.092 52.780 53.050 -0.296 0.000 1.959 293 N CB 0.119 38.503 38.487 -0.172 0.000 0.742 293 N HN 0.146 nan 8.380 nan 0.000 1.986 294 Y N 1.445 121.669 120.300 -0.126 0.000 2.876 294 Y HA 0.427 4.977 4.550 -0.000 0.000 0.318 294 Y C -0.416 175.375 175.900 -0.180 0.000 1.275 294 Y CA -0.469 57.554 58.100 -0.128 0.000 1.144 294 Y CB 0.431 38.828 38.460 -0.104 0.000 1.376 294 Y HN 0.197 nan 8.280 nan 0.000 0.589 295 D N 0.263 120.712 120.400 0.082 0.000 3.168 295 D HA 0.249 4.889 4.640 -0.000 0.000 0.255 295 D C -0.864 175.241 176.300 -0.324 0.000 1.314 295 D CA 0.200 54.063 54.000 -0.229 0.000 0.900 295 D CB -0.246 40.419 40.800 -0.226 0.000 1.072 295 D HN 0.002 nan 8.370 nan 0.000 0.487 296 V N 0.621 120.441 119.914 -0.157 0.000 2.508 296 V HA 0.032 4.152 4.120 -0.000 0.000 0.281 296 V C 1.087 177.139 176.094 -0.071 0.000 1.041 296 V CA 0.144 62.400 62.300 -0.073 0.000 1.016 296 V CB 1.016 32.853 31.823 0.024 0.000 0.984 296 V HN 0.439 nan 8.190 nan 0.000 0.478 297 H N 2.119 121.199 119.070 0.017 0.000 2.654 297 H HA 0.168 4.724 4.556 -0.000 0.000 0.264 297 H C 0.758 176.257 175.328 0.286 0.000 0.954 297 H CA 0.037 56.074 56.048 -0.017 0.000 1.199 297 H CB 0.099 29.558 29.762 -0.505 0.000 1.446 297 H HN 0.955 nan 8.280 nan 0.000 0.516 298 H N -0.319 118.904 119.070 0.254 0.000 2.991 298 H HA -0.219 4.337 4.556 -0.000 0.000 0.236 298 H C -0.427 175.409 175.328 0.847 0.000 0.736 298 H CA -0.011 56.336 56.048 0.498 0.000 1.490 298 H CB -0.757 29.185 29.762 0.300 0.000 1.298 298 H HN 0.527 nan 8.280 nan 0.000 0.472 299 W N 3.215 124.906 121.300 0.651 0.000 2.316 299 W HA 0.495 5.155 4.660 -0.000 0.000 0.321 299 W C 0.065 176.720 176.519 0.226 0.000 1.203 299 W CA -1.676 55.986 57.345 0.529 0.000 1.214 299 W CB 0.726 30.485 29.460 0.499 0.000 1.169 299 W HN 0.564 nan 8.180 nan 0.000 0.561 300 R N 1.941 122.515 120.500 0.124 0.000 2.536 300 R HA 0.724 5.064 4.340 -0.000 0.000 0.279 300 R C -0.152 175.923 176.300 -0.375 0.000 1.001 300 R CA -0.409 55.323 56.100 -0.613 0.000 1.027 300 R CB 1.343 31.087 30.300 -0.926 0.000 1.096 300 R HN 0.874 nan 8.270 nan 0.000 0.502 301 G N 2.087 110.604 108.800 -0.472 0.000 2.658 301 G HA2 0.618 4.578 3.960 -0.000 0.000 0.292 301 G HA3 0.618 4.578 3.960 -0.000 0.000 0.292 301 G C -1.653 173.090 174.900 -0.263 0.000 1.320 301 G CA -0.763 44.164 45.100 -0.289 0.000 0.933 301 G HN 0.457 nan 8.290 nan 0.000 0.476 302 L N 0.858 121.999 121.223 -0.137 0.000 2.350 302 L HA 0.568 4.908 4.340 -0.000 0.000 0.260 302 L C -2.111 174.739 176.870 -0.034 0.000 1.015 302 L CA -2.046 52.736 54.840 -0.097 0.000 0.821 302 L CB 3.388 45.411 42.059 -0.061 0.000 1.370 302 L HN 0.355 nan 8.230 nan 0.000 0.416 303 P HA 0.287 nan 4.420 nan 0.000 0.279 303 P C -1.503 175.867 177.300 0.118 0.000 1.276 303 P CA -0.651 62.493 63.100 0.073 0.000 0.801 303 P CB 1.203 32.940 31.700 0.060 0.000 1.127 304 R N 0.099 120.745 120.500 0.245 0.000 2.621 304 R HA 0.373 4.713 4.340 -0.000 0.000 0.284 304 R C -1.292 175.299 176.300 0.486 0.000 0.998 304 R CA -0.757 55.512 56.100 0.282 0.000 0.895 304 R CB 1.140 31.629 30.300 0.315 0.000 1.195 304 R HN 0.445 nan 8.270 nan 0.000 0.450 305 Y N 3.736 124.122 120.300 0.143 0.000 2.307 305 Y HA 0.488 5.038 4.550 -0.000 0.000 0.324 305 Y C -1.432 174.565 175.900 0.162 0.000 1.238 305 Y CA -0.381 57.849 58.100 0.217 0.000 1.280 305 Y CB 0.808 39.290 38.460 0.036 0.000 1.248 305 Y HN 0.474 nan 8.280 nan 0.000 0.508 306 F N 4.554 124.584 119.950 0.134 0.000 2.585 306 F HA 0.370 4.897 4.527 -0.000 0.000 0.319 306 F C -0.587 175.306 175.800 0.155 0.000 1.165 306 F CA -1.165 56.949 58.000 0.190 0.000 0.949 306 F CB 1.800 40.830 39.000 0.050 0.000 1.218 306 F HN 0.315 nan 8.300 nan 0.000 0.453 307 K N 4.609 125.306 120.400 0.494 0.000 2.464 307 K HA 0.591 4.911 4.320 -0.000 0.000 0.252 307 K C -1.371 175.366 176.600 0.229 0.000 1.000 307 K CA -0.577 55.941 56.287 0.386 0.000 0.951 307 K CB 0.635 33.424 32.500 0.482 0.000 1.183 307 K HN 0.489 nan 8.250 nan 0.000 0.445 308 I N 3.146 123.819 120.570 0.172 0.000 2.336 308 I HA 0.164 4.334 4.170 -0.000 0.000 0.292 308 I C -0.030 176.134 176.117 0.078 0.000 0.991 308 I CA -0.169 61.210 61.300 0.132 0.000 1.227 308 I CB 1.798 39.869 38.000 0.118 0.000 1.366 308 I HN 0.418 nan 8.210 nan 0.000 0.466 309 T N 7.547 122.152 114.554 0.085 0.000 2.758 309 T HA 0.816 5.166 4.350 -0.000 0.000 0.285 309 T C -0.489 174.255 174.700 0.073 0.000 0.981 309 T CA -0.614 61.528 62.100 0.069 0.000 0.965 309 T CB 0.735 69.647 68.868 0.074 0.000 0.927 309 T HN 0.329 nan 8.240 nan 0.000 0.448 310 L N 0.503 121.766 121.223 0.066 0.000 2.469 310 L HA 0.863 5.203 4.340 -0.000 0.000 0.256 310 L C -0.503 176.481 176.870 0.190 0.000 1.006 310 L CA -1.390 53.517 54.840 0.112 0.000 0.832 310 L CB 1.667 43.782 42.059 0.094 0.000 1.421 310 L HN 0.736 nan 8.230 nan 0.000 0.410 311 R N -0.453 120.190 120.500 0.238 0.000 2.930 311 R HA 0.723 5.063 4.340 -0.000 0.000 0.257 311 R C -1.215 175.172 176.300 0.145 0.000 1.107 311 R CA -1.027 55.203 56.100 0.216 0.000 0.999 311 R CB 1.642 31.998 30.300 0.095 0.000 1.209 311 R HN 0.567 nan 8.270 nan 0.000 0.486 312 K N 1.682 122.036 120.400 -0.076 0.000 2.263 312 K HA 0.246 4.566 4.320 -0.000 0.000 0.282 312 K C -0.506 175.865 176.600 -0.381 0.000 1.089 312 K CA -0.418 55.639 56.287 -0.385 0.000 0.907 312 K CB 1.390 33.601 32.500 -0.481 0.000 1.148 312 K HN 0.372 nan 8.250 nan 0.000 0.470 313 R N 2.077 122.365 120.500 -0.353 0.000 2.532 313 R HA 0.283 4.623 4.340 -0.000 0.000 0.295 313 R C -1.006 175.077 176.300 -0.362 0.000 0.968 313 R CA -0.483 55.459 56.100 -0.263 0.000 0.916 313 R CB 0.920 31.169 30.300 -0.085 0.000 1.124 313 R HN 0.468 nan 8.270 nan 0.000 0.463 314 W N 3.711 124.983 121.300 -0.048 0.000 2.313 314 W HA 0.412 5.072 4.660 0.000 0.000 0.328 314 W C -0.286 176.208 176.519 -0.042 0.000 1.197 314 W CA -0.242 57.073 57.345 -0.051 0.000 1.235 314 W CB 1.222 30.657 29.460 -0.042 0.000 1.158 314 W HN 0.214 nan 8.180 nan 0.000 0.578 315 V N 0.676 120.758 119.914 0.280 0.000 3.076 315 V HA 0.648 4.768 4.120 -0.000 0.000 0.311 315 V C -0.955 175.208 176.094 0.115 0.000 1.346 315 V CA -1.498 60.879 62.300 0.127 0.000 1.056 315 V CB 1.655 33.513 31.823 0.058 0.000 1.093 315 V HN 0.353 nan 8.190 nan 0.000 0.468 316 K N 0.625 121.047 120.400 0.038 0.000 2.482 316 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 316 K C -0.733 175.846 176.600 -0.035 0.000 0.936 316 K CA -0.413 55.879 56.287 0.008 0.000 0.791 316 K CB 1.693 34.183 32.500 -0.016 0.000 1.213 316 K HN 0.778 nan 8.250 nan 0.000 0.428 317 N N 5.518 124.203 118.700 -0.025 0.000 2.452 317 N HA 0.037 4.777 4.740 -0.000 0.000 0.266 317 N C -1.463 173.964 175.510 -0.138 0.000 1.209 317 N CA -1.286 51.730 53.050 -0.056 0.000 0.929 317 N CB 0.893 39.389 38.487 0.015 0.000 1.063 317 N HN 0.536 nan 8.380 nan 0.000 0.472 318 P HA -0.069 nan 4.420 nan 0.000 0.222 318 P C -0.249 176.844 177.300 -0.345 0.000 1.153 318 P CA 0.940 63.772 63.100 -0.448 0.000 0.798 318 P CB 0.142 31.349 31.700 -0.822 0.000 0.796 319 Y N 1.736 122.039 120.300 0.004 0.000 2.295 319 Y HA 0.388 4.938 4.550 -0.000 0.000 0.331 319 Y C -1.646 174.255 175.900 0.001 0.000 1.311 319 Y CA -3.031 55.070 58.100 0.002 0.000 1.430 319 Y CB -0.897 37.563 38.460 0.001 0.000 1.339 319 Y HN -0.046 nan 8.280 nan 0.000 0.552 320 P HA 0.202 nan 4.420 nan 0.000 0.306 320 P C 0.383 177.725 177.300 0.070 0.000 1.385 320 P CA -0.544 62.619 63.100 0.105 0.000 0.915 320 P CB 1.655 33.404 31.700 0.083 0.000 1.013 321 M N 3.699 123.329 119.600 0.050 0.000 2.270 321 M HA -0.352 4.128 4.480 -0.000 0.000 0.254 321 M C 1.750 178.058 176.300 0.013 0.000 1.072 321 M CA 3.113 58.429 55.300 0.026 0.000 1.077 321 M CB -0.844 31.767 32.600 0.019 0.000 1.288 321 M HN 0.492 nan 8.290 nan 0.000 0.424 322 A N -0.292 122.541 122.820 0.021 0.000 1.870 322 A HA -0.324 3.996 4.320 -0.000 0.000 0.219 322 A C 2.166 179.757 177.584 0.012 0.000 1.286 322 A CA 3.338 55.388 52.037 0.023 0.000 0.682 322 A CB -1.740 17.276 19.000 0.027 0.000 0.844 322 A HN 0.718 nan 8.150 nan 0.000 0.460 323 S N -0.533 115.170 115.700 0.004 0.000 2.389 323 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 323 S C 1.934 176.505 174.600 -0.049 0.000 1.048 323 S CA 2.054 60.237 58.200 -0.029 0.000 1.117 323 S CB -0.786 62.381 63.200 -0.056 0.000 1.020 323 S HN 0.437 nan 8.310 nan 0.000 0.430 324 L N 0.406 121.598 121.223 -0.052 0.000 2.030 324 L HA -0.225 4.115 4.340 -0.000 0.000 0.222 324 L C 2.420 179.243 176.870 -0.079 0.000 1.082 324 L CA 1.888 56.690 54.840 -0.064 0.000 0.785 324 L CB -0.673 41.372 42.059 -0.024 0.000 0.895 324 L HN 0.378 nan 8.230 nan 0.000 0.439 325 I N -1.276 119.249 120.570 -0.074 0.000 2.090 325 I HA -0.308 3.862 4.170 -0.000 0.000 0.236 325 I C 2.776 178.849 176.117 -0.072 0.000 1.064 325 I CA 1.699 62.912 61.300 -0.145 0.000 1.324 325 I CB -0.643 37.295 38.000 -0.103 0.000 1.044 325 I HN 0.200 nan 8.210 nan 0.000 0.399 326 S N 0.029 115.761 115.700 0.052 0.000 2.369 326 S HA -0.287 4.183 4.470 -0.000 0.000 0.225 326 S C 2.337 176.983 174.600 0.077 0.000 1.043 326 S CA 2.329 60.607 58.200 0.130 0.000 1.074 326 S CB -0.525 62.721 63.200 0.077 0.000 0.962 326 S HN 0.485 nan 8.310 nan 0.000 0.433 327 S N 1.784 117.484 115.700 0.000 0.000 2.381 327 S HA -0.192 4.278 4.470 -0.000 0.000 0.230 327 S C 1.731 176.320 174.600 -0.018 0.000 1.052 327 S CA 1.680 59.862 58.200 -0.030 0.000 1.068 327 S CB -0.857 62.291 63.200 -0.087 0.000 0.918 327 S HN 0.604 nan 8.310 nan 0.000 0.448 328 L N 0.893 122.086 121.223 -0.050 0.000 1.961 328 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 328 L C 1.928 178.807 176.870 0.015 0.000 1.075 328 L CA 1.801 56.596 54.840 -0.074 0.000 0.749 328 L CB -1.300 40.643 42.059 -0.194 0.000 0.890 328 L HN 0.128 nan 8.230 nan 0.000 0.433 329 F N 1.172 121.114 119.950 -0.015 0.000 2.027 329 F HA -0.296 4.231 4.527 -0.000 0.000 0.297 329 F C 2.582 178.374 175.800 -0.014 0.000 1.129 329 F CA 2.075 60.068 58.000 -0.012 0.000 1.195 329 F CB -1.498 37.495 39.000 -0.011 0.000 0.960 329 F HN 0.338 nan 8.300 nan 0.000 0.485 330 N N -0.329 118.506 118.700 0.225 0.000 2.242 330 N HA -0.266 4.474 4.740 -0.000 0.000 0.191 330 N C 1.292 176.843 175.510 0.069 0.000 1.005 330 N CA 1.451 54.563 53.050 0.104 0.000 0.877 330 N CB -0.296 38.229 38.487 0.063 0.000 0.983 330 N HN 0.338 nan 8.380 nan 0.000 0.439 331 N N -0.993 117.748 118.700 0.068 0.000 2.250 331 N HA -0.000 4.740 4.740 -0.000 0.000 0.181 331 N C 1.307 176.847 175.510 0.049 0.000 1.017 331 N CA 0.631 53.706 53.050 0.041 0.000 0.866 331 N CB 0.070 38.571 38.487 0.022 0.000 0.985 331 N HN 0.112 nan 8.380 nan 0.000 0.429 332 M N 0.492 120.142 119.600 0.083 0.000 2.065 332 M HA -0.040 4.440 4.480 -0.000 0.000 0.259 332 M C -0.189 176.143 176.300 0.053 0.000 1.071 332 M CA 1.017 56.368 55.300 0.084 0.000 1.109 332 M CB -0.496 32.199 32.600 0.159 0.000 1.313 332 M HN 0.008 nan 8.290 nan 0.000 0.408 333 L N 2.432 123.684 121.223 0.048 0.000 2.477 333 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 333 L C -1.775 175.102 176.870 0.012 0.000 1.157 333 L CA -1.447 53.402 54.840 0.016 0.000 0.889 333 L CB -1.303 40.752 42.059 -0.006 0.000 1.158 333 L HN 0.182 nan 8.230 nan 0.000 0.473 334 P HA 0.023 nan 4.420 nan 0.000 0.270 334 P C -0.447 176.853 177.300 0.000 0.000 1.223 334 P CA -0.514 62.589 63.100 0.004 0.000 0.785 334 P CB 0.953 32.653 31.700 0.001 0.000 0.923 335 Q N 0.698 120.499 119.800 0.001 0.000 2.267 335 Q HA 0.310 4.650 4.340 -0.000 0.000 0.255 335 Q C -0.379 175.619 176.000 -0.003 0.000 0.923 335 Q CA -0.581 55.221 55.803 -0.001 0.000 0.925 335 Q CB 1.333 30.071 28.738 0.000 0.000 1.195 335 Q HN 0.306 nan 8.270 nan 0.000 0.417 336 V N 1.090 121.001 119.914 -0.005 0.000 2.439 336 V HA 0.318 4.438 4.120 -0.000 0.000 0.282 336 V C 0.747 176.838 176.094 -0.005 0.000 1.039 336 V CA -0.800 61.496 62.300 -0.006 0.000 0.913 336 V CB 1.390 33.207 31.823 -0.009 0.000 0.983 336 V HN 0.556 nan 8.190 nan 0.000 0.460 337 Q N 3.448 123.246 119.800 -0.004 0.000 0.771 337 Q HA 0.400 4.740 4.340 -0.000 0.000 0.881 337 Q C 1.239 177.236 176.000 -0.004 0.000 0.861 337 Q CA 1.768 57.569 55.803 -0.003 0.000 0.879 337 Q CB -0.866 27.871 28.738 -0.003 0.000 1.248 337 Q HN 1.769 nan 8.270 nan 0.000 0.173 338 G N -0.039 108.758 108.800 -0.005 0.000 2.881 338 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.681 338 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.681 338 G C -0.858 174.039 174.900 -0.005 0.000 1.567 338 G CA 0.047 45.144 45.100 -0.005 0.000 1.013 338 G HN 0.423 nan 8.290 nan 0.000 0.580 339 Q N 0.428 120.225 119.800 -0.005 0.000 2.394 339 Q HA 0.136 4.476 4.340 -0.000 0.000 0.303 339 Q C -1.749 174.248 176.000 -0.004 0.000 1.117 339 Q CA -0.075 55.726 55.803 -0.004 0.000 0.966 339 Q CB 0.261 28.997 28.738 -0.004 0.000 1.275 339 Q HN 0.376 nan 8.270 nan 0.000 0.429 340 P HA -0.006 nan 4.420 nan 0.000 0.264 340 P C -0.799 176.500 177.300 -0.002 0.000 1.537 340 P CA 0.302 63.401 63.100 -0.002 0.000 1.189 340 P CB 0.222 31.922 31.700 -0.000 0.000 1.687 341 M N 3.081 122.679 119.600 -0.003 0.000 3.533 341 M HA 0.238 4.718 4.480 -0.000 0.000 0.217 341 M C 0.351 176.649 176.300 -0.002 0.000 1.269 341 M CA -0.077 55.221 55.300 -0.004 0.000 1.435 341 M CB -1.457 31.139 32.600 -0.006 0.000 1.105 341 M HN 0.333 nan 8.290 nan 0.000 0.555 342 E N -1.426 118.774 120.200 -0.001 0.000 3.912 342 E HA 0.332 4.682 4.350 -0.000 0.000 0.410 342 E C -0.536 176.065 176.600 0.002 0.000 1.265 342 E CA 0.599 56.999 56.400 0.001 0.000 1.918 342 E CB -0.297 29.404 29.700 0.001 0.000 1.129 342 E HN 0.484 nan 8.360 nan 0.000 0.347 343 G N 1.821 110.624 108.800 0.004 0.000 2.358 343 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.198 343 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.198 343 G C 0.030 174.934 174.900 0.006 0.000 1.220 343 G CA 0.289 45.392 45.100 0.005 0.000 1.187 343 G HN 0.439 nan 8.290 nan 0.000 0.544 344 E N 0.647 120.850 120.200 0.006 0.000 2.490 344 E HA 0.151 4.501 4.350 -0.000 0.000 0.209 344 E C 0.761 177.364 176.600 0.006 0.000 0.971 344 E CA 0.208 56.612 56.400 0.007 0.000 0.988 344 E CB 0.123 29.827 29.700 0.006 0.000 1.029 344 E HN 0.384 nan 8.360 nan 0.000 0.496 345 N N 0.872 119.574 118.700 0.005 0.000 2.497 345 N HA 0.068 4.808 4.740 -0.000 0.000 0.284 345 N C -0.760 174.752 175.510 0.003 0.000 1.459 345 N CA 0.002 53.054 53.050 0.004 0.000 0.899 345 N CB 0.983 39.472 38.487 0.003 0.000 1.316 345 N HN -0.146 nan 8.380 nan 0.000 0.500 346 T N 1.490 116.046 114.554 0.004 0.000 2.866 346 T HA -0.028 4.322 4.350 -0.000 0.000 0.293 346 T C 1.445 176.146 174.700 0.002 0.000 1.005 346 T CA 0.151 62.253 62.100 0.002 0.000 1.162 346 T CB 0.880 69.750 68.868 0.003 0.000 0.968 346 T HN 0.165 nan 8.240 nan 0.000 0.530 347 Q N 1.232 121.032 119.800 -0.000 0.000 2.373 347 Q HA 0.089 4.429 4.340 -0.000 0.000 0.206 347 Q C 0.231 176.231 176.000 -0.001 0.000 0.942 347 Q CA 0.039 55.842 55.803 -0.001 0.000 0.953 347 Q CB -0.173 28.564 28.738 -0.002 0.000 1.022 347 Q HN 0.464 nan 8.270 nan 0.000 0.502 348 V N 2.147 122.061 119.914 0.000 0.000 2.389 348 V HA 0.023 4.143 4.120 -0.000 0.000 0.264 348 V C 1.162 177.257 176.094 0.002 0.000 1.049 348 V CA 0.203 62.503 62.300 0.000 0.000 0.932 348 V CB 0.962 32.786 31.823 0.000 0.000 1.011 348 V HN 0.264 nan 8.190 nan 0.000 0.475 349 E N 3.362 123.564 120.200 0.002 0.000 2.400 349 E HA 0.158 4.508 4.350 -0.000 0.000 0.195 349 E C 0.587 177.190 176.600 0.006 0.000 1.012 349 E CA 0.216 56.618 56.400 0.003 0.000 0.875 349 E CB 0.798 30.498 29.700 0.001 0.000 0.859 349 E HN 0.807 nan 8.360 nan 0.000 0.498 350 E N -0.522 119.682 120.200 0.006 0.000 2.389 350 E HA 0.245 4.595 4.350 -0.000 0.000 0.281 350 E C -1.985 174.621 176.600 0.010 0.000 1.111 350 E CA -0.422 55.983 56.400 0.009 0.000 0.869 350 E CB 1.682 31.390 29.700 0.014 0.000 1.259 350 E HN -0.122 nan 8.360 nan 0.000 0.434 351 V N 2.114 122.033 119.914 0.009 0.000 3.048 351 V HA 0.711 4.831 4.120 -0.000 0.000 0.303 351 V C -1.036 175.068 176.094 0.016 0.000 1.214 351 V CA -0.830 61.477 62.300 0.012 0.000 0.984 351 V CB 2.114 33.933 31.823 -0.006 0.000 1.054 351 V HN 0.749 nan 8.190 nan 0.000 0.430 352 R N 1.868 122.402 120.500 0.058 0.000 2.680 352 R HA 0.886 5.226 4.340 -0.000 0.000 0.269 352 R C -2.196 174.201 176.300 0.161 0.000 1.026 352 R CA -0.761 55.386 56.100 0.079 0.000 0.889 352 R CB 2.105 32.496 30.300 0.151 0.000 1.241 352 R HN 0.373 nan 8.270 nan 0.000 0.463 353 V N 1.915 121.898 119.914 0.115 0.000 2.623 353 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 353 V C -1.474 174.749 176.094 0.215 0.000 1.054 353 V CA -0.790 61.627 62.300 0.195 0.000 0.882 353 V CB 1.557 33.415 31.823 0.058 0.000 1.002 353 V HN 0.619 nan 8.190 nan 0.000 0.424 354 Y N 1.872 122.163 120.300 -0.015 0.000 2.598 354 Y HA 0.716 5.266 4.550 -0.000 0.000 0.340 354 Y C 0.603 176.499 175.900 -0.007 0.000 1.038 354 Y CA -1.481 56.614 58.100 -0.008 0.000 1.100 354 Y CB 1.889 40.346 38.460 -0.005 0.000 1.281 354 Y HN 0.683 nan 8.280 nan 0.000 0.488 355 D N -1.542 118.970 120.400 0.187 0.000 1.921 355 D HA 0.159 4.799 4.640 -0.000 0.000 0.470 355 D C 0.812 177.161 176.300 0.082 0.000 0.957 355 D CA 0.631 54.691 54.000 0.100 0.000 0.974 355 D CB 0.217 41.055 40.800 0.062 0.000 1.682 355 D HN 0.752 nan 8.370 nan 0.000 0.528 356 G N -0.808 108.044 108.800 0.087 0.000 2.630 356 G HA2 0.523 4.483 3.960 -0.000 0.000 0.223 356 G HA3 0.523 4.483 3.960 -0.000 0.000 0.223 356 G C -0.604 174.339 174.900 0.072 0.000 1.434 356 G CA 0.162 45.300 45.100 0.064 0.000 1.057 356 G HN 0.128 nan 8.290 nan 0.000 0.570 357 T N 0.182 114.768 114.554 0.053 0.000 3.223 357 T HA 0.370 4.720 4.350 -0.000 0.000 0.334 357 T C -0.483 174.241 174.700 0.039 0.000 0.940 357 T CA -0.638 61.492 62.100 0.051 0.000 1.272 357 T CB 0.907 69.797 68.868 0.037 0.000 0.982 357 T HN 0.744 nan 8.240 nan 0.000 0.512 358 E N 1.942 122.166 120.200 0.041 0.000 2.250 358 E HA 0.651 5.001 4.350 -0.000 0.000 0.265 358 E C -2.741 173.877 176.600 0.030 0.000 1.033 358 E CA -2.159 54.258 56.400 0.028 0.000 0.888 358 E CB 0.622 30.333 29.700 0.019 0.000 1.151 358 E HN 0.147 nan 8.360 nan 0.000 0.412 359 P HA 0.076 nan 4.420 nan 0.000 0.284 359 P C -0.893 176.422 177.300 0.025 0.000 1.253 359 P CA -0.584 62.530 63.100 0.023 0.000 0.800 359 P CB 0.978 32.689 31.700 0.018 0.000 0.961 360 V N 2.522 122.453 119.914 0.028 0.000 3.036 360 V HA -0.079 4.041 4.120 -0.000 0.000 0.283 360 V C -1.622 174.488 176.094 0.026 0.000 1.064 360 V CA -1.091 61.227 62.300 0.030 0.000 1.222 360 V CB -1.695 30.144 31.823 0.027 0.000 0.785 360 V HN 0.528 nan 8.190 nan 0.000 0.433 361 P HA 0.231 nan 4.420 nan 0.000 0.276 361 P C 1.206 178.523 177.300 0.030 0.000 1.230 361 P CA 0.427 63.542 63.100 0.026 0.000 0.776 361 P CB 1.592 33.306 31.700 0.025 0.000 0.888 362 G N 2.960 111.777 108.800 0.028 0.000 2.545 362 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 362 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 362 G C 0.452 175.376 174.900 0.040 0.000 1.218 362 G CA 0.609 45.728 45.100 0.031 0.000 0.787 362 G HN 0.613 nan 8.290 nan 0.000 0.571 363 D N 0.618 121.049 120.400 0.053 0.000 2.295 363 D HA 0.212 4.852 4.640 -0.000 0.000 0.248 363 D C -1.059 175.285 176.300 0.072 0.000 1.154 363 D CA -1.933 52.112 54.000 0.074 0.000 0.857 363 D CB 2.266 43.138 40.800 0.120 0.000 1.117 363 D HN 0.082 nan 8.370 nan 0.000 0.468 364 P HA -0.012 nan 4.420 nan 0.000 0.220 364 P C 0.635 177.970 177.300 0.059 0.000 1.154 364 P CA 0.320 63.452 63.100 0.054 0.000 0.830 364 P CB 0.556 32.280 31.700 0.040 0.000 0.803 365 D N 0.007 120.436 120.400 0.049 0.000 2.413 365 D HA 0.044 4.684 4.640 -0.000 0.000 0.237 365 D C 0.656 177.045 176.300 0.149 0.000 1.171 365 D CA -0.289 53.721 54.000 0.017 0.000 0.839 365 D CB -0.796 39.947 40.800 -0.094 0.000 0.950 365 D HN 0.103 nan 8.370 nan 0.000 0.499 366 M N -0.007 119.724 119.600 0.219 0.000 2.241 366 M HA 0.194 4.674 4.480 -0.000 0.000 0.335 366 M C -0.602 175.857 176.300 0.266 0.000 1.122 366 M CA 0.288 55.781 55.300 0.322 0.000 1.164 366 M CB 1.101 33.786 32.600 0.142 0.000 1.459 366 M HN -0.199 nan 8.290 nan 0.000 0.461 367 T N 3.131 117.815 114.554 0.216 0.000 2.950 367 T HA 0.699 5.049 4.350 -0.000 0.000 0.288 367 T C -0.972 173.739 174.700 0.019 0.000 1.035 367 T CA -0.769 61.403 62.100 0.120 0.000 1.028 367 T CB 1.611 70.573 68.868 0.156 0.000 1.109 367 T HN 0.776 nan 8.240 nan 0.000 0.514 368 R N 0.880 121.388 120.500 0.013 0.000 2.535 368 R HA 0.498 4.838 4.340 -0.000 0.000 0.274 368 R C -2.426 173.897 176.300 0.038 0.000 1.090 368 R CA -0.686 55.419 56.100 0.007 0.000 0.930 368 R CB 1.329 31.600 30.300 -0.048 0.000 1.223 368 R HN 0.658 nan 8.270 nan 0.000 0.441 369 Y N 3.437 123.714 120.300 -0.038 0.000 2.361 369 Y HA 0.332 4.882 4.550 -0.000 0.000 0.328 369 Y C -1.270 174.614 175.900 -0.028 0.000 1.044 369 Y CA -0.878 57.203 58.100 -0.032 0.000 1.085 369 Y CB 2.015 40.458 38.460 -0.029 0.000 1.194 369 Y HN 0.307 nan 8.280 nan 0.000 0.438 370 V N 7.309 127.417 119.914 0.322 0.000 2.222 370 V HA 0.081 4.201 4.120 -0.000 0.000 0.253 370 V C 0.711 177.014 176.094 0.348 0.000 1.210 370 V CA -0.233 62.200 62.300 0.221 0.000 1.079 370 V CB -0.139 31.745 31.823 0.103 0.000 1.265 370 V HN 0.826 nan 8.190 nan 0.000 0.494 371 D N 3.799 124.338 120.400 0.232 0.000 2.633 371 D HA -0.246 4.394 4.640 -0.000 0.000 0.206 371 D C 1.833 178.026 176.300 -0.178 0.000 1.055 371 D CA 2.475 56.358 54.000 -0.194 0.000 0.903 371 D CB 0.069 40.731 40.800 -0.230 0.000 1.115 371 D HN 0.766 nan 8.370 nan 0.000 0.479 372 R N -2.718 117.587 120.500 -0.324 0.000 2.424 372 R HA 0.182 4.522 4.340 -0.000 0.000 0.300 372 R C 0.045 175.946 176.300 -0.665 0.000 0.730 372 R CA -0.094 55.693 56.100 -0.522 0.000 0.969 372 R CB -0.182 29.649 30.300 -0.782 0.000 1.669 372 R HN 0.191 nan 8.270 nan 0.000 0.500 373 F N 0.773 120.731 119.950 0.014 0.000 1.943 373 F HA 0.560 5.087 4.527 -0.000 0.000 0.219 373 F C 1.277 177.087 175.800 0.016 0.000 1.259 373 F CA 0.309 58.314 58.000 0.008 0.000 1.284 373 F CB -0.458 38.538 39.000 -0.006 0.000 1.919 373 F HN 0.038 nan 8.300 nan 0.000 0.171 374 G N 0.609 109.562 108.800 0.255 0.000 2.552 374 G HA2 0.486 4.446 3.960 -0.000 0.000 0.324 374 G HA3 0.486 4.446 3.960 -0.000 0.000 0.324 374 G C -1.109 173.857 174.900 0.110 0.000 1.217 374 G CA -0.751 44.429 45.100 0.134 0.000 0.989 374 G HN 0.238 nan 8.290 nan 0.000 0.490 375 K N -0.180 120.264 120.400 0.074 0.000 2.339 375 K HA 0.310 4.630 4.320 -0.000 0.000 0.286 375 K C -0.436 176.197 176.600 0.055 0.000 1.050 375 K CA -0.105 56.219 56.287 0.063 0.000 0.956 375 K CB 0.587 33.105 32.500 0.031 0.000 0.990 375 K HN 0.468 nan 8.250 nan 0.000 0.475 376 T N 0.857 115.451 114.554 0.066 0.000 2.918 376 T HA 0.455 4.805 4.350 -0.000 0.000 0.286 376 T C -0.672 174.037 174.700 0.015 0.000 1.026 376 T CA -1.087 61.036 62.100 0.038 0.000 1.031 376 T CB 1.557 70.448 68.868 0.038 0.000 1.046 376 T HN 0.515 nan 8.240 nan 0.000 0.479 377 K N 1.167 121.558 120.400 -0.015 0.000 2.244 377 K HA 0.663 4.983 4.320 -0.000 0.000 0.260 377 K C -0.709 175.834 176.600 -0.095 0.000 0.951 377 K CA -0.521 55.741 56.287 -0.043 0.000 0.826 377 K CB 1.915 34.395 32.500 -0.034 0.000 1.108 377 K HN 0.732 nan 8.250 nan 0.000 0.433 378 T N 1.281 115.731 114.554 -0.173 0.000 2.861 378 T HA 0.360 4.710 4.350 -0.000 0.000 0.287 378 T C 0.288 174.595 174.700 -0.655 0.000 1.003 378 T CA -0.959 60.945 62.100 -0.326 0.000 0.977 378 T CB 1.342 70.016 68.868 -0.324 0.000 0.996 378 T HN 0.360 nan 8.240 nan 0.000 0.448 379 V N 0.118 119.709 119.914 -0.538 0.000 4.057 379 V HA 0.755 4.875 4.120 -0.000 0.000 0.264 379 V C -0.696 174.733 176.094 -1.109 0.000 0.923 379 V CA -0.283 61.677 62.300 -0.567 0.000 0.799 379 V CB -0.187 31.539 31.823 -0.162 0.000 1.166 379 V HN 0.724 nan 8.190 nan 0.000 0.375 380 F N -2.411 117.544 119.950 0.010 0.000 2.601 380 F HA 0.603 5.130 4.527 -0.000 0.000 0.309 380 F C -2.311 173.494 175.800 0.008 0.000 1.089 380 F CA -2.114 55.893 58.000 0.010 0.000 0.940 380 F CB 0.898 39.905 39.000 0.011 0.000 1.273 380 F HN 0.277 nan 8.300 nan 0.000 0.450 381 P HA -0.159 nan 4.420 nan 0.000 0.023 381 P C 0.619 177.960 177.300 0.068 0.000 0.582 381 P CA 1.335 64.484 63.100 0.082 0.000 1.020 381 P CB -0.513 31.237 31.700 0.083 0.000 1.865 382 G N -0.621 108.212 108.800 0.055 0.000 2.989 382 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.221 382 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.221 382 G C 0.394 175.306 174.900 0.021 0.000 1.050 382 G CA -0.158 44.968 45.100 0.042 0.000 0.913 382 G HN 0.451 nan 8.290 nan 0.000 0.587 383 N N 0.000 118.706 118.700 0.010 0.000 1.763 383 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 383 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 383 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 383 N HN 0.000 nan 8.380 nan 0.000 0.667