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 2c39_1_Q DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 3.148 118.848 115.700 -0.002 0.000 2.438 2 S HA 0.875 5.345 4.470 0.000 0.000 0.293 2 S C -0.626 173.973 174.600 -0.003 0.000 1.141 2 S CA 0.022 58.221 58.200 -0.002 0.000 1.080 2 S CB 0.698 63.897 63.200 -0.002 0.000 0.978 2 S HN 0.757 nan 8.310 nan 0.000 0.479 3 S N 3.274 118.971 115.700 -0.004 0.000 2.570 3 S HA 0.538 5.008 4.470 0.000 0.000 0.286 3 S C -0.463 174.133 174.600 -0.007 0.000 1.099 3 S CA -0.942 57.255 58.200 -0.005 0.000 0.913 3 S CB 0.951 64.148 63.200 -0.005 0.000 1.085 3 S HN 0.650 nan 8.310 nan 0.000 0.480 4 T N 4.174 118.724 114.554 -0.007 0.000 2.822 4 T HA 0.183 4.533 4.350 0.000 0.000 0.288 4 T C -2.079 172.614 174.700 -0.011 0.000 0.991 4 T CA -0.328 61.767 62.100 -0.008 0.000 1.176 4 T CB -0.818 68.046 68.868 -0.007 0.000 0.951 4 T HN 0.556 nan 8.240 nan 0.000 0.526 5 P HA 0.125 nan 4.420 nan 0.000 0.267 5 P C 0.674 177.961 177.300 -0.020 0.000 1.209 5 P CA -0.278 62.810 63.100 -0.020 0.000 0.763 5 P CB 0.834 32.517 31.700 -0.028 0.000 0.816 6 S N 1.940 117.628 115.700 -0.020 0.000 2.527 6 S HA -0.106 4.364 4.470 0.000 0.000 0.222 6 S C 0.982 175.569 174.600 -0.022 0.000 0.985 6 S CA 0.228 58.417 58.200 -0.018 0.000 0.921 6 S CB -0.899 62.292 63.200 -0.014 0.000 0.772 6 S HN 0.527 nan 8.310 nan 0.000 0.529 7 N N 1.905 120.588 118.700 -0.029 0.000 2.421 7 N HA -0.026 4.714 4.740 0.000 0.000 0.201 7 N C 0.450 175.936 175.510 -0.040 0.000 1.198 7 N CA -0.215 52.814 53.050 -0.035 0.000 0.838 7 N CB -0.663 37.798 38.487 -0.043 0.000 1.011 7 N HN 0.629 nan 8.380 nan 0.000 0.463 8 Q N 1.463 121.244 119.800 -0.033 0.000 2.851 8 Q HA -0.185 4.155 4.340 0.000 0.000 0.319 8 Q C -0.737 175.246 176.000 -0.029 0.000 1.225 8 Q CA 0.293 56.079 55.803 -0.029 0.000 1.110 8 Q CB -0.394 28.332 28.738 -0.020 0.000 1.128 8 Q HN 0.384 nan 8.270 nan 0.000 0.440 9 N N 3.688 122.366 118.700 -0.037 0.000 2.421 9 N HA 0.104 4.844 4.740 0.000 0.000 0.260 9 N C -0.050 175.446 175.510 -0.022 0.000 1.173 9 N CA 0.292 53.323 53.050 -0.032 0.000 0.960 9 N CB 0.172 38.635 38.487 -0.041 0.000 1.273 9 N HN 0.579 nan 8.380 nan 0.000 0.497 10 I N 3.169 123.728 120.570 -0.018 0.000 2.575 10 I HA 0.322 4.492 4.170 0.000 0.000 0.285 10 I C 0.349 176.458 176.117 -0.012 0.000 1.085 10 I CA -0.340 60.952 61.300 -0.013 0.000 1.403 10 I CB 0.583 38.576 38.000 -0.012 0.000 1.409 10 I HN 0.588 nan 8.210 nan 0.000 0.557 11 I N 6.918 127.482 120.570 -0.011 0.000 2.410 11 I HA 0.641 4.811 4.170 0.000 0.000 0.286 11 I C -2.226 173.882 176.117 -0.014 0.000 1.009 11 I CA -2.014 59.279 61.300 -0.012 0.000 1.111 11 I CB 1.754 39.747 38.000 -0.012 0.000 1.262 11 I HN 0.656 nan 8.210 nan 0.000 0.443 12 P HA 0.112 nan 4.420 nan 0.000 0.267 12 P C 0.836 178.126 177.300 -0.017 0.000 1.195 12 P CA 0.013 63.104 63.100 -0.015 0.000 0.773 12 P CB 0.624 32.315 31.700 -0.015 0.000 0.837 13 I N 0.648 121.209 120.570 -0.015 0.000 2.361 13 I HA -0.232 3.938 4.170 0.000 0.000 0.251 13 I C 1.749 177.853 176.117 -0.021 0.000 1.133 13 I CA 1.254 62.545 61.300 -0.015 0.000 1.413 13 I CB -0.577 37.417 38.000 -0.010 0.000 1.073 13 I HN 0.290 nan 8.210 nan 0.000 0.424 14 I N 0.970 121.528 120.570 -0.020 0.000 2.226 14 I HA -0.259 3.911 4.170 0.000 0.000 0.245 14 I C 2.536 178.633 176.117 -0.034 0.000 1.100 14 I CA 1.586 62.872 61.300 -0.024 0.000 1.374 14 I CB -0.590 37.398 38.000 -0.019 0.000 1.057 14 I HN 0.109 nan 8.210 nan 0.000 0.413 15 K N 1.139 121.518 120.400 -0.035 0.000 2.148 15 K HA -0.190 4.130 4.320 0.000 0.000 0.204 15 K C 2.237 178.797 176.600 -0.067 0.000 1.050 15 K CA 1.214 57.473 56.287 -0.046 0.000 0.942 15 K CB -0.016 32.462 32.500 -0.037 0.000 0.724 15 K HN 0.149 nan 8.250 nan 0.000 0.446 16 K N 0.903 121.267 120.400 -0.059 0.000 2.057 16 K HA -0.180 4.140 4.320 0.000 0.000 0.207 16 K C 1.648 178.188 176.600 -0.099 0.000 1.049 16 K CA 1.750 57.992 56.287 -0.075 0.000 0.931 16 K CB 0.038 32.512 32.500 -0.042 0.000 0.714 16 K HN 0.237 nan 8.250 nan 0.000 0.440 17 E N -0.013 120.145 120.200 -0.069 0.000 2.204 17 E HA -0.120 4.230 4.350 0.000 0.000 0.195 17 E C 1.902 178.447 176.600 -0.091 0.000 0.990 17 E CA 1.240 57.602 56.400 -0.063 0.000 0.821 17 E CB 0.139 29.817 29.700 -0.036 0.000 0.750 17 E HN 0.292 nan 8.360 nan 0.000 0.477 18 S N 0.800 116.441 115.700 -0.098 0.000 2.368 18 S HA -0.115 4.355 4.470 0.000 0.000 0.224 18 S C 2.041 176.537 174.600 -0.174 0.000 1.029 18 S CA 0.816 58.953 58.200 -0.105 0.000 0.988 18 S CB -0.150 63.001 63.200 -0.083 0.000 0.838 18 S HN 0.203 nan 8.310 nan 0.000 0.462 19 I N 1.263 121.684 120.570 -0.249 0.000 2.286 19 I HA -0.088 4.083 4.170 0.000 0.000 0.245 19 I C 2.181 177.841 176.117 -0.761 0.000 1.104 19 I CA 0.698 61.725 61.300 -0.454 0.000 1.397 19 I CB -0.465 37.263 38.000 -0.453 0.000 1.072 19 I HN 0.118 nan 8.210 nan 0.000 0.417 20 V N 0.103 119.698 119.914 -0.532 0.000 2.407 20 V HA -0.251 3.869 4.120 0.000 0.000 0.248 20 V C 2.517 178.487 176.094 -0.207 0.000 1.055 20 V CA 2.028 64.101 62.300 -0.379 0.000 1.049 20 V CB -0.513 31.264 31.823 -0.076 0.000 0.662 20 V HN 0.368 nan 8.190 nan 0.000 0.455 21 S N -0.145 115.468 115.700 -0.145 0.000 2.419 21 S HA -0.083 4.387 4.470 0.000 0.000 0.233 21 S C 1.829 176.381 174.600 -0.081 0.000 1.016 21 S CA 1.305 59.461 58.200 -0.074 0.000 0.974 21 S CB -0.270 62.898 63.200 -0.054 0.000 0.786 21 S HN 0.472 nan 8.310 nan 0.000 0.492 22 L N -0.225 120.922 121.223 -0.126 0.000 2.131 22 L HA 0.007 4.348 4.340 0.000 0.000 0.206 22 L C 2.056 178.942 176.870 0.027 0.000 1.087 22 L CA 0.774 55.582 54.840 -0.053 0.000 0.767 22 L CB -0.428 41.600 42.059 -0.051 0.000 0.917 22 L HN 0.240 nan 8.230 nan 0.000 0.441 23 F N 0.595 120.359 119.950 -0.309 0.000 2.134 23 F HA -0.229 4.298 4.527 0.000 0.000 0.299 23 F C 2.603 177.956 175.800 -0.745 0.000 1.097 23 F CA 1.169 58.817 58.000 -0.586 0.000 1.264 23 F CB -0.935 37.541 39.000 -0.873 0.000 1.001 23 F HN 0.219 nan 8.300 nan 0.000 0.479 24 E N 0.344 120.311 120.200 -0.388 0.000 2.273 24 E HA -0.213 4.137 4.350 0.000 0.000 0.198 24 E C 1.047 177.640 176.600 -0.011 0.000 1.002 24 E CA 0.993 57.344 56.400 -0.082 0.000 0.828 24 E CB 0.091 29.829 29.700 0.064 0.000 0.747 24 E HN 0.238 nan 8.360 nan 0.000 0.491 25 K N -1.119 119.259 120.400 -0.036 0.000 2.414 25 K HA 0.144 4.465 4.320 0.000 0.000 0.204 25 K C 0.822 177.412 176.600 -0.016 0.000 1.026 25 K CA 0.563 56.845 56.287 -0.009 0.000 1.108 25 K CB 1.063 33.562 32.500 -0.003 0.000 0.855 25 K HN 0.190 nan 8.250 nan 0.000 0.517 26 G N 2.232 111.004 108.800 -0.047 0.000 2.179 26 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 26 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 26 G C 0.035 174.912 174.900 -0.039 0.000 1.010 26 G CA 0.630 45.697 45.100 -0.055 0.000 0.736 26 G HN 0.437 nan 8.290 nan 0.000 0.513 27 I N -1.014 119.556 120.570 -0.001 0.000 2.892 27 I HA 0.773 4.943 4.170 0.000 0.000 0.306 27 I C 0.257 176.434 176.117 0.100 0.000 1.078 27 I CA -1.590 59.724 61.300 0.024 0.000 1.032 27 I CB 1.285 39.295 38.000 0.016 0.000 1.229 27 I HN 0.119 nan 8.210 nan 0.000 0.435 28 R N 2.918 123.474 120.500 0.094 0.000 2.943 28 R HA 0.359 4.699 4.340 0.000 0.000 0.246 28 R C 0.140 176.490 176.300 0.084 0.000 1.201 28 R CA -0.710 55.491 56.100 0.169 0.000 1.056 28 R CB 0.816 31.214 30.300 0.163 0.000 1.243 28 R HN 0.556 nan 8.270 nan 0.000 0.498 29 Q N 1.373 121.218 119.800 0.074 0.000 1.956 29 Q HA -0.239 4.101 4.340 0.000 0.000 0.208 29 Q C 1.291 177.306 176.000 0.025 0.000 0.998 29 Q CA 2.783 58.603 55.803 0.028 0.000 0.855 29 Q CB -0.311 28.437 28.738 0.017 0.000 0.928 29 Q HN 0.711 nan 8.270 nan 0.000 0.418 30 D N -2.391 118.026 120.400 0.030 0.000 2.178 30 D HA -0.034 4.606 4.640 0.000 0.000 0.201 30 D C 1.214 177.525 176.300 0.019 0.000 0.980 30 D CA 1.532 55.545 54.000 0.022 0.000 0.842 30 D CB -0.323 40.491 40.800 0.022 0.000 0.948 30 D HN 0.514 nan 8.370 nan 0.000 0.472 31 G N -0.298 108.515 108.800 0.022 0.000 2.672 31 G HA2 -0.185 3.775 3.960 0.000 0.000 0.197 31 G HA3 -0.185 3.775 3.960 0.000 0.000 0.197 31 G C 0.249 175.157 174.900 0.012 0.000 0.995 31 G CA -0.121 44.989 45.100 0.016 0.000 0.754 31 G HN 0.619 nan 8.290 nan 0.000 0.505 32 R N 1.188 121.694 120.500 0.011 0.000 2.679 32 R HA 0.618 4.958 4.340 0.000 0.000 0.269 32 R C -0.031 176.260 176.300 -0.015 0.000 1.076 32 R CA -0.240 55.860 56.100 0.000 0.000 1.160 32 R CB 0.905 31.205 30.300 -0.001 0.000 1.054 32 R HN 0.135 nan 8.270 nan 0.000 0.507 33 K N 0.997 121.382 120.400 -0.025 0.000 2.180 33 K HA 0.054 4.374 4.320 0.000 0.000 0.251 33 K C 1.338 177.886 176.600 -0.086 0.000 1.014 33 K CA -0.305 55.955 56.287 -0.046 0.000 0.913 33 K CB 0.481 32.961 32.500 -0.033 0.000 1.008 33 K HN 0.507 nan 8.250 nan 0.000 0.490 34 L N 0.931 122.077 121.223 -0.129 0.000 2.261 34 L HA -0.192 4.148 4.340 0.000 0.000 0.216 34 L C 1.886 178.666 176.870 -0.150 0.000 1.114 34 L CA 1.505 56.219 54.840 -0.209 0.000 0.777 34 L CB -0.742 41.178 42.059 -0.231 0.000 0.910 34 L HN 0.836 nan 8.230 nan 0.000 0.440 35 T N -6.211 108.289 114.554 -0.089 0.000 3.044 35 T HA 0.147 4.497 4.350 0.000 0.000 0.260 35 T C 0.370 175.054 174.700 -0.027 0.000 1.019 35 T CA -0.574 61.492 62.100 -0.057 0.000 0.921 35 T CB 0.032 68.881 68.868 -0.032 0.000 1.053 35 T HN -0.058 nan 8.240 nan 0.000 0.533 36 D N 1.340 121.720 120.400 -0.034 0.000 2.255 36 D HA 0.337 4.977 4.640 0.000 0.000 0.249 36 D C -0.621 175.681 176.300 0.003 0.000 1.078 36 D CA -0.339 53.669 54.000 0.014 0.000 0.896 36 D CB 0.700 41.506 40.800 0.009 0.000 1.194 36 D HN 0.248 nan 8.370 nan 0.000 0.429 37 Y N 0.874 121.170 120.300 -0.007 0.000 2.300 37 Y HA 0.174 4.724 4.550 0.000 0.000 0.328 37 Y C 1.493 177.394 175.900 0.002 0.000 1.270 37 Y CA -0.027 58.073 58.100 0.000 0.000 1.352 37 Y CB 0.817 39.279 38.460 0.004 0.000 1.286 37 Y HN 0.087 nan 8.280 nan 0.000 0.536 38 R N 2.316 122.909 120.500 0.154 0.000 2.707 38 R HA 0.196 4.536 4.340 0.000 0.000 0.270 38 R C -2.370 174.006 176.300 0.126 0.000 1.083 38 R CA -1.546 54.617 56.100 0.104 0.000 1.182 38 R CB -0.224 30.114 30.300 0.063 0.000 1.084 38 R HN 0.396 nan 8.270 nan 0.000 0.528 39 P HA -0.065 nan 4.420 nan 0.000 0.264 39 P C -1.209 176.125 177.300 0.057 0.000 1.183 39 P CA 0.161 63.299 63.100 0.063 0.000 0.763 39 P CB 0.425 32.151 31.700 0.043 0.000 0.807 40 L N 3.049 124.305 121.223 0.055 0.000 2.343 40 L HA 0.489 4.829 4.340 0.000 0.000 0.278 40 L C -0.601 176.252 176.870 -0.029 0.000 0.996 40 L CA 0.074 54.919 54.840 0.009 0.000 0.831 40 L CB 1.449 43.509 42.059 0.002 0.000 1.232 40 L HN 0.148 nan 8.230 nan 0.000 0.413 41 S N 5.790 121.428 115.700 -0.103 0.000 2.472 41 S HA 0.745 5.215 4.470 0.000 0.000 0.303 41 S C -0.557 173.863 174.600 -0.300 0.000 1.099 41 S CA -0.382 57.734 58.200 -0.141 0.000 1.077 41 S CB 1.052 64.215 63.200 -0.062 0.000 1.031 41 S HN 0.519 nan 8.310 nan 0.000 0.487 42 I N 2.584 122.894 120.570 -0.433 0.000 2.478 42 I HA 0.302 4.472 4.170 0.000 0.000 0.287 42 I C -0.562 175.498 176.117 -0.095 0.000 1.042 42 I CA -0.405 60.706 61.300 -0.316 0.000 1.067 42 I CB 2.246 39.978 38.000 -0.445 0.000 1.233 42 I HN 0.421 nan 8.210 nan 0.000 0.431 43 T N 6.933 121.450 114.554 -0.062 0.000 2.788 43 T HA 0.528 4.878 4.350 0.000 0.000 0.296 43 T C 0.002 174.733 174.700 0.052 0.000 1.009 43 T CA -0.446 61.665 62.100 0.017 0.000 0.949 43 T CB 0.719 69.596 68.868 0.016 0.000 0.946 43 T HN 0.260 nan 8.240 nan 0.000 0.453 44 L N 2.448 123.714 121.223 0.072 0.000 2.418 44 L HA 0.330 4.670 4.340 0.000 0.000 0.265 44 L C 0.891 177.823 176.870 0.103 0.000 1.143 44 L CA -0.319 54.568 54.840 0.078 0.000 0.809 44 L CB 0.268 42.366 42.059 0.065 0.000 1.124 44 L HN 0.744 nan 8.230 nan 0.000 0.456 45 D N -0.056 120.400 120.400 0.094 0.000 2.699 45 D HA -0.302 4.338 4.640 0.000 0.000 0.239 45 D C 0.354 176.715 176.300 0.103 0.000 1.136 45 D CA 0.722 54.770 54.000 0.080 0.000 0.668 45 D CB -0.711 40.119 40.800 0.050 0.000 1.060 45 D HN 0.539 nan 8.370 nan 0.000 0.429 46 Y N 0.376 120.680 120.300 0.006 0.000 2.231 46 Y HA 0.335 4.885 4.550 0.000 0.000 0.294 46 Y C 1.402 177.301 175.900 -0.003 0.000 1.120 46 Y CA 1.230 59.331 58.100 0.003 0.000 1.141 46 Y CB 0.052 38.513 38.460 0.001 0.000 1.022 46 Y HN 0.267 nan 8.280 nan 0.000 0.523 47 A N 1.733 124.581 122.820 0.046 0.000 2.343 47 A HA 0.222 4.542 4.320 0.000 0.000 0.305 47 A C 0.984 178.544 177.584 -0.041 0.000 1.308 47 A CA -0.553 51.460 52.037 -0.039 0.000 0.949 47 A CB 0.143 19.154 19.000 0.019 0.000 1.148 47 A HN 0.328 nan 8.150 nan 0.000 0.545 48 K N 2.218 122.570 120.400 -0.080 0.000 2.155 48 K HA -0.071 4.249 4.320 0.000 0.000 0.203 48 K C 1.120 177.711 176.600 -0.015 0.000 1.052 48 K CA 1.352 57.611 56.287 -0.046 0.000 0.948 48 K CB 0.007 32.469 32.500 -0.063 0.000 0.728 48 K HN 0.680 nan 8.250 nan 0.000 0.448 49 K N 0.676 121.063 120.400 -0.022 0.000 2.459 49 K HA 0.112 4.432 4.320 0.000 0.000 0.193 49 K C 0.517 177.127 176.600 0.016 0.000 1.030 49 K CA -0.086 56.197 56.287 -0.007 0.000 1.026 49 K CB 0.314 32.800 32.500 -0.024 0.000 0.809 49 K HN 0.072 nan 8.250 nan 0.000 0.504 50 A N 1.091 123.922 122.820 0.018 0.000 2.386 50 A HA 0.016 4.336 4.320 0.000 0.000 0.248 50 A C 0.405 178.028 177.584 0.065 0.000 1.082 50 A CA -0.206 51.854 52.037 0.038 0.000 0.789 50 A CB 0.288 19.308 19.000 0.033 0.000 1.025 50 A HN 0.157 nan 8.150 nan 0.000 0.490 51 D N 0.453 120.901 120.400 0.079 0.000 2.224 51 D HA 0.121 4.761 4.640 0.000 0.000 0.205 51 D C 0.788 177.090 176.300 0.003 0.000 0.965 51 D CA 1.807 55.853 54.000 0.077 0.000 0.852 51 D CB 0.245 41.084 40.800 0.065 0.000 0.947 51 D HN 0.718 nan 8.370 nan 0.000 0.494 52 G N -0.181 108.627 108.800 0.013 0.000 2.768 52 G HA2 0.434 4.394 3.960 0.000 0.000 0.297 52 G HA3 0.434 4.394 3.960 0.000 0.000 0.297 52 G C -1.088 173.833 174.900 0.036 0.000 1.430 52 G CA -0.389 44.717 45.100 0.010 0.000 1.030 52 G HN 0.057 nan 8.290 nan 0.000 0.553 53 S N -0.353 115.378 115.700 0.051 0.000 2.618 53 S HA 0.959 5.429 4.470 0.000 0.000 0.277 53 S C -0.548 174.100 174.600 0.080 0.000 1.138 53 S CA -0.382 57.861 58.200 0.071 0.000 0.844 53 S CB 2.245 65.496 63.200 0.086 0.000 1.127 53 S HN 2.333 nan 8.310 nan 0.000 0.474 54 A N 0.780 123.646 122.820 0.076 0.000 2.488 54 A HA 0.693 5.013 4.320 0.000 0.000 0.295 54 A C -1.609 175.983 177.584 0.012 0.000 1.045 54 A CA -0.586 51.480 52.037 0.050 0.000 0.703 54 A CB 1.381 20.400 19.000 0.031 0.000 1.271 54 A HN 1.284 nan 8.150 nan 0.000 0.400 55 L N 3.353 124.547 121.223 -0.048 0.000 2.280 55 L HA 0.728 5.068 4.340 0.000 0.000 0.287 55 L C -1.141 175.637 176.870 -0.153 0.000 1.023 55 L CA -0.282 54.460 54.840 -0.163 0.000 0.819 55 L CB 1.417 43.200 42.059 -0.461 0.000 1.212 55 L HN 0.426 nan 8.230 nan 0.000 0.420 56 V N 5.609 125.451 119.914 -0.120 0.000 2.398 56 V HA 0.452 4.572 4.120 0.000 0.000 0.286 56 V C -0.140 175.891 176.094 -0.105 0.000 1.026 56 V CA -0.698 61.531 62.300 -0.118 0.000 0.868 56 V CB 1.555 33.325 31.823 -0.088 0.000 0.982 56 V HN 0.659 nan 8.190 nan 0.000 0.443 57 K N 4.797 125.133 120.400 -0.106 0.000 2.389 57 K HA 0.511 4.832 4.320 0.000 0.000 0.261 57 K C -1.132 175.440 176.600 -0.047 0.000 1.014 57 K CA -0.657 55.587 56.287 -0.071 0.000 0.920 57 K CB 1.574 34.035 32.500 -0.065 0.000 1.149 57 K HN 0.416 nan 8.250 nan 0.000 0.444 58 L N 3.600 124.809 121.223 -0.023 0.000 2.277 58 L HA 0.399 4.739 4.340 0.000 0.000 0.284 58 L C 0.621 177.503 176.870 0.021 0.000 1.028 58 L CA 0.787 55.638 54.840 0.019 0.000 0.835 58 L CB 0.440 42.530 42.059 0.051 0.000 1.215 58 L HN 0.875 nan 8.230 nan 0.000 0.425 59 G N 3.639 112.455 108.800 0.027 0.000 2.622 59 G HA2 -0.443 3.517 3.960 0.000 0.000 0.307 59 G HA3 -0.443 3.517 3.960 0.000 0.000 0.307 59 G C 0.731 175.636 174.900 0.009 0.000 1.226 59 G CA 0.759 45.871 45.100 0.020 0.000 0.997 59 G HN 1.087 nan 8.290 nan 0.000 0.551 60 T N -1.698 112.862 114.554 0.011 0.000 3.081 60 T HA 0.352 4.702 4.350 0.000 0.000 0.255 60 T C 1.174 175.875 174.700 0.002 0.000 1.113 60 T CA 1.519 63.626 62.100 0.010 0.000 1.082 60 T CB -0.153 68.729 68.868 0.023 0.000 0.939 60 T HN 0.814 nan 8.240 nan 0.000 0.506 61 T N 3.539 118.085 114.554 -0.014 0.000 2.870 61 T HA 0.450 4.800 4.350 0.000 0.000 0.300 61 T C -0.233 174.440 174.700 -0.044 0.000 0.989 61 T CA 0.085 62.158 62.100 -0.045 0.000 1.139 61 T CB 0.374 69.193 68.868 -0.081 0.000 0.920 61 T HN 0.295 nan 8.240 nan 0.000 0.537 62 M N 3.463 123.037 119.600 -0.045 0.000 2.197 62 M HA 0.444 4.924 4.480 0.000 0.000 0.301 62 M C -1.199 175.079 176.300 -0.036 0.000 0.987 62 M CA -0.847 54.426 55.300 -0.045 0.000 0.921 62 M CB 2.193 34.770 32.600 -0.039 0.000 1.569 62 M HN 0.281 nan 8.290 nan 0.000 0.431 63 V N 4.205 124.096 119.914 -0.039 0.000 2.540 63 V HA 0.538 4.658 4.120 0.000 0.000 0.302 63 V C -0.995 175.098 176.094 -0.002 0.000 1.035 63 V CA -0.818 61.478 62.300 -0.008 0.000 0.873 63 V CB 2.319 34.135 31.823 -0.013 0.000 0.992 63 V HN 0.694 nan 8.190 nan 0.000 0.428 64 L N 4.735 125.989 121.223 0.051 0.000 2.325 64 L HA 0.928 5.268 4.340 0.000 0.000 0.281 64 L C -0.017 176.917 176.870 0.106 0.000 1.004 64 L CA -0.130 54.743 54.840 0.056 0.000 0.823 64 L CB 1.202 43.302 42.059 0.068 0.000 1.236 64 L HN 0.772 nan 8.230 nan 0.000 0.415 65 A N 3.393 126.263 122.820 0.083 0.000 2.342 65 A HA 0.938 5.258 4.320 0.000 0.000 0.323 65 A C -0.245 177.390 177.584 0.085 0.000 1.125 65 A CA 0.010 52.107 52.037 0.100 0.000 0.785 65 A CB 1.359 20.409 19.000 0.084 0.000 1.221 65 A HN 0.953 nan 8.150 nan 0.000 0.463 66 G N 0.439 109.292 108.800 0.088 0.000 2.682 66 G HA2 0.615 4.575 3.960 0.000 0.000 0.300 66 G HA3 0.615 4.575 3.960 0.000 0.000 0.300 66 G C -0.454 174.497 174.900 0.086 0.000 1.391 66 G CA 0.058 45.200 45.100 0.069 0.000 0.990 66 G HN 1.166 nan 8.290 nan 0.000 0.501 67 T N -1.335 113.263 114.554 0.073 0.000 2.902 67 T HA 0.772 5.122 4.350 0.000 0.000 0.283 67 T C -0.512 174.250 174.700 0.104 0.000 1.009 67 T CA -0.839 61.315 62.100 0.090 0.000 1.051 67 T CB 2.305 71.196 68.868 0.039 0.000 0.999 67 T HN 0.413 nan 8.240 nan 0.000 0.474 68 K N 1.693 122.195 120.400 0.171 0.000 2.601 68 K HA 0.601 4.921 4.320 0.000 0.000 0.249 68 K C -1.695 175.083 176.600 0.296 0.000 0.966 68 K CA -0.636 55.766 56.287 0.192 0.000 0.827 68 K CB 1.150 33.740 32.500 0.150 0.000 1.178 68 K HN 0.489 nan 8.250 nan 0.000 0.437 69 L N 2.693 124.052 121.223 0.227 0.000 2.325 69 L HA 0.537 4.877 4.340 0.000 0.000 0.279 69 L C -0.221 176.914 176.870 0.441 0.000 1.054 69 L CA 0.179 55.169 54.840 0.249 0.000 0.804 69 L CB 1.361 43.394 42.059 -0.043 0.000 1.200 69 L HN 0.655 nan 8.230 nan 0.000 0.436 70 E N 2.471 123.001 120.200 0.550 0.000 2.408 70 E HA 0.500 4.850 4.350 0.000 0.000 0.275 70 E C -1.330 175.497 176.600 0.378 0.000 0.935 70 E CA -0.741 55.947 56.400 0.479 0.000 0.775 70 E CB 2.659 32.646 29.700 0.478 0.000 1.277 70 E HN 0.338 nan 8.360 nan 0.000 0.455 71 I N 2.364 123.017 120.570 0.139 0.000 2.330 71 I HA 0.269 4.439 4.170 0.000 0.000 0.289 71 I C -0.639 175.470 176.117 -0.013 0.000 1.001 71 I CA -0.242 60.999 61.300 -0.098 0.000 1.193 71 I CB 0.782 38.606 38.000 -0.294 0.000 1.345 71 I HN 0.255 nan 8.210 nan 0.000 0.461 72 D N 4.684 125.076 120.400 -0.013 0.000 2.493 72 D HA 0.381 5.021 4.640 0.000 0.000 0.239 72 D C 0.030 176.322 176.300 -0.014 0.000 1.049 72 D CA -0.572 53.444 54.000 0.027 0.000 1.008 72 D CB 1.444 42.304 40.800 0.099 0.000 1.398 72 D HN 0.346 nan 8.370 nan 0.000 0.513 73 K N 1.334 121.747 120.400 0.022 0.000 2.368 73 K HA 0.360 4.680 4.320 0.000 0.000 0.282 73 K C -2.268 174.352 176.600 0.034 0.000 1.035 73 K CA -1.105 55.192 56.287 0.017 0.000 0.973 73 K CB -0.816 31.706 32.500 0.037 0.000 0.957 73 K HN 0.268 nan 8.250 nan 0.000 0.474 74 P HA 0.091 nan 4.420 nan 0.000 0.272 74 P C -0.612 176.736 177.300 0.080 0.000 1.230 74 P CA -0.381 62.671 63.100 -0.081 0.000 0.788 74 P CB 0.159 31.804 31.700 -0.091 0.000 0.949 75 Y N -0.646 119.642 120.300 -0.020 0.000 2.511 75 Y HA 0.105 4.655 4.550 0.000 0.000 0.347 75 Y C 2.411 178.303 175.900 -0.012 0.000 1.257 75 Y CA -0.036 58.055 58.100 -0.014 0.000 1.469 75 Y CB -1.352 37.098 38.460 -0.016 0.000 1.353 75 Y HN 0.550 nan 8.280 nan 0.000 0.617 76 E N 0.729 121.028 120.200 0.165 0.000 2.153 76 E HA -0.153 4.197 4.350 0.000 0.000 0.194 76 E C 1.738 178.381 176.600 0.072 0.000 0.988 76 E CA 1.597 58.047 56.400 0.083 0.000 0.811 76 E CB -1.273 28.456 29.700 0.048 0.000 0.746 76 E HN 0.826 nan 8.360 nan 0.000 0.466 77 D N 0.443 120.900 120.400 0.096 0.000 2.103 77 D HA -0.042 4.598 4.640 0.000 0.000 0.199 77 D C 1.870 178.205 176.300 0.059 0.000 0.978 77 D CA 1.685 55.728 54.000 0.072 0.000 0.829 77 D CB -0.489 40.358 40.800 0.078 0.000 0.981 77 D HN 0.651 nan 8.370 nan 0.000 0.464 78 T N -1.795 112.803 114.554 0.073 0.000 3.336 78 T HA 0.515 4.865 4.350 0.000 0.000 0.384 78 T C -2.423 172.267 174.700 -0.016 0.000 1.704 78 T CA -1.243 60.866 62.100 0.015 0.000 1.334 78 T CB 1.473 70.334 68.868 -0.011 0.000 1.131 78 T HN 0.007 nan 8.240 nan 0.000 0.684 79 P HA 0.122 nan 4.420 nan 0.000 0.231 79 P C 0.637 177.917 177.300 -0.034 0.000 1.168 79 P CA 0.412 63.504 63.100 -0.014 0.000 0.779 79 P CB 0.130 31.829 31.700 -0.003 0.000 0.844 80 N N -0.552 118.127 118.700 -0.036 0.000 2.328 80 N HA 0.152 4.892 4.740 0.000 0.000 0.247 80 N C -0.328 175.152 175.510 -0.049 0.000 1.165 80 N CA 0.060 53.088 53.050 -0.037 0.000 0.873 80 N CB 0.252 38.724 38.487 -0.025 0.000 1.125 80 N HN 0.148 nan 8.380 nan 0.000 0.513 81 Q N -1.086 118.669 119.800 -0.075 0.000 2.345 81 Q HA 0.537 4.877 4.340 0.000 0.000 0.275 81 Q C -0.081 175.840 176.000 -0.131 0.000 1.063 81 Q CA -0.993 54.755 55.803 -0.092 0.000 0.819 81 Q CB 2.288 30.965 28.738 -0.101 0.000 1.356 81 Q HN 0.245 nan 8.270 nan 0.000 0.418 82 G N 1.326 110.064 108.800 -0.103 0.000 2.621 82 G HA2 0.264 4.224 3.960 0.000 0.000 0.271 82 G HA3 0.264 4.224 3.960 0.000 0.000 0.271 82 G C -0.350 174.434 174.900 -0.193 0.000 1.236 82 G CA -0.307 44.727 45.100 -0.111 0.000 0.958 82 G HN 0.507 nan 8.290 nan 0.000 0.512 83 N N -0.934 117.636 118.700 -0.216 0.000 2.314 83 N HA 0.465 5.205 4.740 0.000 0.000 0.304 83 N C -1.388 173.989 175.510 -0.222 0.000 1.073 83 N CA -0.495 52.387 53.050 -0.280 0.000 0.822 83 N CB 2.437 40.688 38.487 -0.393 0.000 1.280 83 N HN 0.330 nan 8.380 nan 0.000 0.489 84 L N 2.082 123.192 121.223 -0.189 0.000 2.349 84 L HA 0.612 4.952 4.340 0.000 0.000 0.278 84 L C -1.339 175.436 176.870 -0.159 0.000 0.996 84 L CA -0.352 54.392 54.840 -0.160 0.000 0.825 84 L CB 0.890 42.893 42.059 -0.094 0.000 1.243 84 L HN 0.487 nan 8.230 nan 0.000 0.412 85 I N 6.147 126.592 120.570 -0.208 0.000 2.420 85 I HA 0.369 4.539 4.170 0.000 0.000 0.282 85 I C -0.604 175.537 176.117 0.040 0.000 1.019 85 I CA -0.693 60.532 61.300 -0.125 0.000 1.130 85 I CB 1.720 39.522 38.000 -0.330 0.000 1.262 85 I HN 0.278 nan 8.210 nan 0.000 0.454 86 V N 5.521 125.468 119.914 0.056 0.000 2.567 86 V HA 0.377 4.497 4.120 0.000 0.000 0.289 86 V C -0.184 175.978 176.094 0.115 0.000 1.049 86 V CA -0.463 61.889 62.300 0.086 0.000 0.969 86 V CB 1.727 33.583 31.823 0.055 0.000 0.995 86 V HN 0.767 nan 8.190 nan 0.000 0.471 87 N N 2.558 121.336 118.700 0.130 0.000 2.478 87 N HA 0.544 5.284 4.740 0.000 0.000 0.291 87 N C -1.470 174.088 175.510 0.080 0.000 1.090 87 N CA -0.325 52.797 53.050 0.120 0.000 0.911 87 N CB 1.919 40.512 38.487 0.178 0.000 1.546 87 N HN 0.370 nan 8.380 nan 0.000 0.500 88 V N 2.161 122.089 119.914 0.024 0.000 2.667 88 V HA 0.601 4.721 4.120 0.000 0.000 0.308 88 V C -0.514 175.504 176.094 -0.126 0.000 1.048 88 V CA -0.572 61.709 62.300 -0.032 0.000 0.928 88 V CB 1.862 33.678 31.823 -0.013 0.000 1.004 88 V HN 0.597 nan 8.190 nan 0.000 0.444 89 E N 3.906 123.946 120.200 -0.266 0.000 2.281 89 E HA 0.436 4.786 4.350 0.000 0.000 0.266 89 E C -1.485 174.939 176.600 -0.294 0.000 0.893 89 E CA -0.422 55.734 56.400 -0.407 0.000 0.798 89 E CB 2.389 31.482 29.700 -1.011 0.000 1.245 89 E HN 0.492 nan 8.360 nan 0.000 0.410 90 L N 3.570 124.715 121.223 -0.130 0.000 2.334 90 L HA 0.415 4.755 4.340 0.000 0.000 0.277 90 L C 1.305 178.161 176.870 -0.023 0.000 1.075 90 L CA -0.291 54.536 54.840 -0.022 0.000 0.804 90 L CB 0.871 42.969 42.059 0.065 0.000 1.174 90 L HN 0.470 nan 8.230 nan 0.000 0.438 91 L N 0.642 121.882 121.223 0.028 0.000 2.653 91 L HA 0.243 4.584 4.340 0.000 0.000 0.230 91 L C -0.998 175.901 176.870 0.048 0.000 1.055 91 L CA -0.372 54.491 54.840 0.039 0.000 0.880 91 L CB -0.848 41.255 42.059 0.074 0.000 1.195 91 L HN 0.568 nan 8.230 nan 0.000 0.492 105 E N -1.636 118.567 120.200 0.005 0.000 1.555 105 E HA -0.007 4.343 4.350 0.000 0.000 0.232 105 E C 0.379 176.985 176.600 0.011 0.000 1.063 105 E CA 0.107 56.511 56.400 0.007 0.000 1.393 105 E CB -0.665 29.037 29.700 0.004 0.000 4.318 105 E HN 0.209 nan 8.360 nan 0.000 0.821 106 N N 1.256 119.966 118.700 0.017 0.000 2.300 106 N HA 0.010 4.750 4.740 0.000 0.000 0.179 106 N C 1.679 177.207 175.510 0.031 0.000 1.016 106 N CA 1.164 54.232 53.050 0.031 0.000 0.876 106 N CB 0.078 38.596 38.487 0.053 0.000 0.979 106 N HN 0.236 nan 8.380 nan 0.000 0.432 107 A N 1.951 124.784 122.820 0.022 0.000 1.858 107 A HA -0.066 4.254 4.320 0.000 0.000 0.216 107 A C 2.308 179.897 177.584 0.009 0.000 1.190 107 A CA 0.885 52.927 52.037 0.009 0.000 0.617 107 A CB -0.738 18.256 19.000 -0.010 0.000 0.827 107 A HN 0.134 nan 8.150 nan 0.000 0.443 108 I N -0.490 120.086 120.570 0.011 0.000 2.163 108 I HA -0.291 3.879 4.170 0.000 0.000 0.243 108 I C 2.665 178.790 176.117 0.014 0.000 1.085 108 I CA 1.918 63.227 61.300 0.015 0.000 1.347 108 I CB -0.350 37.659 38.000 0.014 0.000 1.044 108 I HN 0.525 nan 8.210 nan 0.000 0.408 109 E N 1.195 121.403 120.200 0.012 0.000 2.110 109 E HA -0.225 4.125 4.350 0.000 0.000 0.193 109 E C 2.373 178.978 176.600 0.009 0.000 0.988 109 E CA 1.208 57.613 56.400 0.009 0.000 0.804 109 E CB -0.014 29.691 29.700 0.009 0.000 0.745 109 E HN 0.465 nan 8.360 nan 0.000 0.458 110 L N 0.414 121.645 121.223 0.013 0.000 2.046 110 L HA -0.178 4.162 4.340 0.000 0.000 0.208 110 L C 2.687 179.565 176.870 0.013 0.000 1.077 110 L CA 1.246 56.093 54.840 0.011 0.000 0.747 110 L CB -0.419 41.647 42.059 0.010 0.000 0.896 110 L HN 0.162 nan 8.230 nan 0.000 0.432 111 A N 0.072 122.903 122.820 0.017 0.000 1.883 111 A HA -0.242 4.078 4.320 0.000 0.000 0.217 111 A C 2.364 179.962 177.584 0.024 0.000 1.186 111 A CA 1.813 53.866 52.037 0.026 0.000 0.624 111 A CB -0.512 18.508 19.000 0.034 0.000 0.822 111 A HN 0.350 nan 8.150 nan 0.000 0.444 112 R N -0.896 119.615 120.500 0.018 0.000 2.075 112 R HA -0.041 4.299 4.340 0.000 0.000 0.232 112 R C 2.067 178.372 176.300 0.008 0.000 1.126 112 R CA 1.316 57.425 56.100 0.014 0.000 0.963 112 R CB -0.612 29.694 30.300 0.010 0.000 0.858 112 R HN 0.380 nan 8.270 nan 0.000 0.435 113 V N 0.756 120.672 119.914 0.003 0.000 2.295 113 V HA -0.231 3.889 4.120 0.000 0.000 0.246 113 V C 2.384 178.480 176.094 0.004 0.000 1.049 113 V CA 1.653 63.950 62.300 -0.004 0.000 1.024 113 V CB -0.326 31.490 31.823 -0.012 0.000 0.648 113 V HN 0.120 nan 8.190 nan 0.000 0.447 114 V N 0.369 120.290 119.914 0.013 0.000 2.233 114 V HA -0.320 3.800 4.120 0.000 0.000 0.247 114 V C 2.449 178.556 176.094 0.023 0.000 1.050 114 V CA 2.440 64.753 62.300 0.022 0.000 1.010 114 V CB -0.759 31.080 31.823 0.028 0.000 0.637 114 V HN 0.707 nan 8.190 nan 0.000 0.444 115 D N 0.039 120.452 120.400 0.021 0.000 2.127 115 D HA -0.282 4.358 4.640 0.000 0.000 0.190 115 D C 2.353 178.662 176.300 0.014 0.000 1.000 115 D CA 2.093 56.103 54.000 0.017 0.000 0.839 115 D CB -0.126 40.684 40.800 0.017 0.000 0.955 115 D HN 0.312 nan 8.370 nan 0.000 0.446 116 R N -0.171 120.336 120.500 0.011 0.000 2.117 116 R HA -0.135 4.205 4.340 0.000 0.000 0.243 116 R C 2.604 178.912 176.300 0.013 0.000 1.143 116 R CA 1.769 57.873 56.100 0.008 0.000 0.968 116 R CB -0.207 30.093 30.300 0.001 0.000 0.863 116 R HN 0.283 nan 8.270 nan 0.000 0.444 117 S N -0.308 115.402 115.700 0.016 0.000 2.470 117 S HA 0.021 4.491 4.470 0.000 0.000 0.225 117 S C 1.909 176.539 174.600 0.049 0.000 1.006 117 S CA 0.318 58.534 58.200 0.025 0.000 0.934 117 S CB -0.021 63.190 63.200 0.018 0.000 0.778 117 S HN 0.235 nan 8.310 nan 0.000 0.517 118 L N 0.460 121.709 121.223 0.042 0.000 2.179 118 L HA 0.189 4.529 4.340 0.000 0.000 0.208 118 L C 3.074 179.963 176.870 0.031 0.000 1.096 118 L CA 0.972 55.840 54.840 0.046 0.000 0.779 118 L CB -0.275 41.802 42.059 0.030 0.000 0.922 118 L HN 0.326 nan 8.230 nan 0.000 0.443 119 R N -0.018 120.494 120.500 0.020 0.000 2.075 119 R HA -0.093 4.247 4.340 0.000 0.000 0.220 119 R C 1.708 178.020 176.300 0.019 0.000 1.118 119 R CA 1.195 57.300 56.100 0.007 0.000 0.986 119 R CB 0.104 30.404 30.300 -0.000 0.000 0.884 119 R HN 0.217 nan 8.270 nan 0.000 0.439 120 D N 0.174 120.591 120.400 0.028 0.000 2.219 120 D HA -0.108 4.532 4.640 0.000 0.000 0.205 120 D C 1.829 178.165 176.300 0.060 0.000 0.970 120 D CA 1.548 55.568 54.000 0.033 0.000 0.851 120 D CB -0.039 40.775 40.800 0.023 0.000 0.943 120 D HN 0.297 nan 8.370 nan 0.000 0.488 121 S N 0.103 115.857 115.700 0.089 0.000 2.461 121 S HA -0.091 4.379 4.470 0.000 0.000 0.228 121 S C 1.154 175.877 174.600 0.205 0.000 1.005 121 S CA 0.425 58.727 58.200 0.170 0.000 0.942 121 S CB -0.066 63.270 63.200 0.228 0.000 0.776 121 S HN 0.191 nan 8.310 nan 0.000 0.514 122 K N 0.040 120.494 120.400 0.089 0.000 3.071 122 K HA -0.239 4.081 4.320 0.000 0.000 0.265 122 K C 1.006 177.535 176.600 -0.119 0.000 1.060 122 K CA 0.365 56.651 56.287 -0.001 0.000 0.767 122 K CB -1.723 30.775 32.500 -0.004 0.000 1.241 122 K HN 0.594 nan 8.250 nan 0.000 0.486 123 A N 0.129 122.926 122.820 -0.038 0.000 1.933 123 A HA -0.071 4.249 4.320 0.000 0.000 0.218 123 A C 0.858 178.319 177.584 -0.204 0.000 1.175 123 A CA 1.168 53.110 52.037 -0.158 0.000 0.628 123 A CB 0.042 19.115 19.000 0.122 0.000 0.814 123 A HN 0.340 nan 8.150 nan 0.000 0.444 124 L N 0.422 121.569 121.223 -0.126 0.000 2.282 124 L HA 0.446 4.786 4.340 0.000 0.000 0.288 124 L C -0.956 175.839 176.870 -0.124 0.000 1.033 124 L CA -0.669 54.086 54.840 -0.143 0.000 0.807 124 L CB 1.345 43.336 42.059 -0.113 0.000 1.209 124 L HN 0.139 nan 8.230 nan 0.000 0.423 125 D N 4.585 124.904 120.400 -0.134 0.000 2.380 125 D HA 0.160 4.800 4.640 0.000 0.000 0.230 125 D C 0.931 177.182 176.300 -0.080 0.000 1.154 125 D CA -0.011 53.929 54.000 -0.101 0.000 0.859 125 D CB 0.884 41.623 40.800 -0.103 0.000 1.045 125 D HN 0.650 nan 8.370 nan 0.000 0.495 126 L N 2.629 123.811 121.223 -0.069 0.000 2.291 126 L HA -0.080 4.260 4.340 0.000 0.000 0.214 126 L C 2.398 179.238 176.870 -0.050 0.000 1.120 126 L CA 1.102 55.903 54.840 -0.064 0.000 0.799 126 L CB -0.338 41.677 42.059 -0.073 0.000 0.925 126 L HN 0.465 nan 8.230 nan 0.000 0.446 127 T N -3.557 110.970 114.554 -0.045 0.000 3.118 127 T HA -0.071 4.279 4.350 0.000 0.000 0.260 127 T C 1.540 176.226 174.700 -0.023 0.000 1.139 127 T CA 0.488 62.567 62.100 -0.035 0.000 1.085 127 T CB -0.089 68.760 68.868 -0.031 0.000 0.934 127 T HN 0.273 nan 8.240 nan 0.000 0.518 128 K N 0.557 120.943 120.400 -0.024 0.000 2.393 128 K HA 0.291 4.611 4.320 0.000 0.000 0.193 128 K C 0.980 177.599 176.600 0.031 0.000 1.026 128 K CA 0.112 56.393 56.287 -0.010 0.000 1.064 128 K CB 0.119 32.599 32.500 -0.034 0.000 0.833 128 K HN 0.411 nan 8.250 nan 0.000 0.521 129 L N 1.876 123.126 121.223 0.045 0.000 2.737 129 L HA 0.127 4.467 4.340 0.000 0.000 0.236 129 L C -0.185 176.766 176.870 0.136 0.000 1.219 129 L CA -0.298 54.636 54.840 0.156 0.000 1.021 129 L CB 0.293 42.426 42.059 0.123 0.000 1.291 129 L HN -0.190 nan 8.230 nan 0.000 0.470 130 V N 0.260 120.207 119.914 0.054 0.000 2.439 130 V HA 0.233 4.353 4.120 0.000 0.000 0.282 130 V C 1.019 177.099 176.094 -0.024 0.000 1.039 130 V CA -0.170 62.123 62.300 -0.012 0.000 0.913 130 V CB 2.169 33.977 31.823 -0.024 0.000 0.983 130 V HN 0.207 nan 8.190 nan 0.000 0.460 131 I N 2.468 122.976 120.570 -0.104 0.000 2.834 131 I HA 0.248 4.419 4.170 0.000 0.000 0.239 131 I C 1.292 177.360 176.117 -0.081 0.000 1.073 131 I CA 0.842 62.071 61.300 -0.118 0.000 1.459 131 I CB 0.085 37.932 38.000 -0.253 0.000 1.288 131 I HN 0.714 nan 8.210 nan 0.000 0.455 132 E N 2.668 122.812 120.200 -0.093 0.000 2.145 132 E HA 0.438 4.788 4.350 0.000 0.000 0.262 132 E C -2.612 173.955 176.600 -0.057 0.000 0.883 132 E CA -2.293 54.069 56.400 -0.063 0.000 0.748 132 E CB 0.166 29.829 29.700 -0.061 0.000 1.140 132 E HN 0.025 nan 8.360 nan 0.000 0.417 133 P HA 0.170 nan 4.420 nan 0.000 0.262 133 P C 1.285 178.566 177.300 -0.032 0.000 1.182 133 P CA 1.981 65.059 63.100 -0.036 0.000 0.761 133 P CB 1.096 32.780 31.700 -0.026 0.000 0.795 134 G N 1.550 110.330 108.800 -0.032 0.000 2.328 134 G HA2 -0.413 3.547 3.960 0.000 0.000 0.256 134 G HA3 -0.413 3.547 3.960 0.000 0.000 0.256 134 G C 1.219 176.105 174.900 -0.024 0.000 1.014 134 G CA 1.001 46.088 45.100 -0.022 0.000 0.620 134 G HN 0.795 nan 8.290 nan 0.000 0.530 135 K N -0.494 119.884 120.400 -0.036 0.000 2.161 135 K HA 0.722 5.042 4.320 0.000 0.000 0.205 135 K C 1.364 177.931 176.600 -0.056 0.000 1.035 135 K CA 2.153 58.416 56.287 -0.039 0.000 0.970 135 K CB -0.163 32.312 32.500 -0.041 0.000 0.866 135 K HN 2.109 nan 8.250 nan 0.000 0.461 136 S N -0.534 115.115 115.700 -0.084 0.000 2.566 136 S HA 0.598 5.068 4.470 0.000 0.000 0.273 136 S C -0.575 173.922 174.600 -0.172 0.000 1.157 136 S CA -0.117 58.008 58.200 -0.126 0.000 0.938 136 S CB 0.878 63.987 63.200 -0.152 0.000 1.087 136 S HN 1.140 nan 8.310 nan 0.000 0.474 137 V N -0.807 118.998 119.914 -0.181 0.000 3.102 137 V HA 0.798 4.918 4.120 0.000 0.000 0.312 137 V C -1.071 174.912 176.094 -0.185 0.000 1.135 137 V CA -1.498 60.693 62.300 -0.181 0.000 1.022 137 V CB 0.833 32.587 31.823 -0.115 0.000 1.056 137 V HN 0.990 nan 8.190 nan 0.000 0.436 138 W N 0.319 121.580 121.300 -0.065 0.000 2.218 138 W HA 0.613 5.273 4.660 0.000 0.000 0.326 138 W C 0.258 176.711 176.519 -0.110 0.000 1.276 138 W CA 0.021 57.332 57.345 -0.057 0.000 1.210 138 W CB 1.446 30.875 29.460 -0.052 0.000 1.143 138 W HN 0.625 nan 8.180 nan 0.000 0.563 139 T N 2.946 117.622 114.554 0.202 0.000 2.770 139 T HA 0.300 4.650 4.350 0.000 0.000 0.283 139 T C -0.596 174.054 174.700 -0.083 0.000 0.988 139 T CA -0.651 61.406 62.100 -0.072 0.000 0.957 139 T CB 0.876 69.625 68.868 -0.199 0.000 0.930 139 T HN 0.044 nan 8.240 nan 0.000 0.443 140 V N 4.496 124.312 119.914 -0.163 0.000 2.353 140 V HA 0.235 4.355 4.120 0.000 0.000 0.264 140 V C -0.592 175.413 176.094 -0.148 0.000 1.049 140 V CA -0.862 61.377 62.300 -0.102 0.000 0.896 140 V CB -0.052 31.718 31.823 -0.090 0.000 1.025 140 V HN 0.836 nan 8.190 nan 0.000 0.475 141 W N 5.891 127.222 121.300 0.050 0.000 2.387 141 W HA 0.521 5.181 4.660 0.000 0.000 0.310 141 W C -0.182 176.365 176.519 0.046 0.000 1.181 141 W CA -0.506 56.873 57.345 0.057 0.000 1.333 141 W CB 0.850 30.351 29.460 0.068 0.000 1.286 141 W HN 0.367 nan 8.180 nan 0.000 0.455 142 L N 5.589 126.956 121.223 0.240 0.000 2.272 142 L HA 0.460 4.800 4.340 0.000 0.000 0.289 142 L C -0.675 176.319 176.870 0.207 0.000 1.032 142 L CA -0.166 54.777 54.840 0.172 0.000 0.810 142 L CB 0.541 42.660 42.059 0.100 0.000 1.205 142 L HN 0.293 nan 8.230 nan 0.000 0.422 143 D N 5.010 125.531 120.400 0.202 0.000 2.492 143 D HA 0.379 5.019 4.640 0.000 0.000 0.248 143 D C -1.070 175.395 176.300 0.275 0.000 1.101 143 D CA -0.184 53.966 54.000 0.249 0.000 0.840 143 D CB 2.611 43.574 40.800 0.272 0.000 1.209 143 D HN 0.251 nan 8.370 nan 0.000 0.524 144 V N 3.069 123.142 119.914 0.265 0.000 2.409 144 V HA 0.254 4.374 4.120 0.000 0.000 0.291 144 V C -1.042 175.191 176.094 0.231 0.000 1.020 144 V CA -0.659 61.770 62.300 0.217 0.000 0.848 144 V CB 1.115 33.000 31.823 0.103 0.000 0.990 144 V HN 0.416 nan 8.190 nan 0.000 0.430 145 Y N 3.364 123.683 120.300 0.032 0.000 2.388 145 Y HA 0.466 5.016 4.550 0.000 0.000 0.328 145 Y C 0.160 176.071 175.900 0.017 0.000 0.963 145 Y CA -0.827 57.291 58.100 0.031 0.000 1.240 145 Y CB 1.943 40.425 38.460 0.038 0.000 1.118 145 Y HN 0.407 nan 8.280 nan 0.000 0.484 146 V N 6.471 126.403 119.914 0.031 0.000 2.415 146 V HA 0.033 4.153 4.120 0.000 0.000 0.267 146 V C 0.903 177.034 176.094 0.062 0.000 1.042 146 V CA 0.333 62.645 62.300 0.019 0.000 1.000 146 V CB 0.305 32.112 31.823 -0.028 0.000 1.015 146 V HN 0.814 nan 8.190 nan 0.000 0.478 147 L N 2.195 123.457 121.223 0.066 0.000 2.357 147 L HA 0.398 4.738 4.340 0.000 0.000 0.211 147 L C 0.412 177.322 176.870 0.067 0.000 1.075 147 L CA 0.555 55.442 54.840 0.079 0.000 0.830 147 L CB 0.245 42.346 42.059 0.069 0.000 0.996 147 L HN 0.519 nan 8.230 nan 0.000 0.467 148 D N -0.842 119.587 120.400 0.048 0.000 2.620 148 D HA 0.173 4.813 4.640 0.000 0.000 0.252 148 D C -1.480 174.859 176.300 0.064 0.000 1.207 148 D CA -0.491 53.545 54.000 0.060 0.000 0.884 148 D CB 1.277 42.095 40.800 0.030 0.000 1.262 148 D HN -0.074 nan 8.370 nan 0.000 0.552 149 Y N 2.212 122.517 120.300 0.009 0.000 2.627 149 Y HA 0.421 4.971 4.550 0.000 0.000 0.347 149 Y C 1.291 177.196 175.900 0.008 0.000 1.099 149 Y CA -0.134 57.971 58.100 0.008 0.000 1.408 149 Y CB 0.821 39.283 38.460 0.005 0.000 1.247 149 Y HN 0.547 nan 8.280 nan 0.000 0.506 150 G N 2.686 111.521 108.800 0.058 0.000 3.393 150 G HA2 0.423 4.383 3.960 0.000 0.000 0.255 150 G HA3 0.423 4.383 3.960 0.000 0.000 0.255 150 G C 0.361 175.299 174.900 0.064 0.000 1.097 150 G CA 0.120 45.266 45.100 0.076 0.000 0.780 150 G HN 1.044 nan 8.290 nan 0.000 0.540 151 G N 0.377 109.210 108.800 0.054 0.000 2.721 151 G HA2 0.149 4.109 3.960 0.000 0.000 0.686 151 G HA3 0.149 4.109 3.960 0.000 0.000 0.686 151 G C 0.029 174.898 174.900 -0.051 0.000 1.236 151 G CA 0.068 45.203 45.100 0.058 0.000 0.786 151 G HN 1.303 nan 8.290 nan 0.000 0.616 152 N N -0.818 117.863 118.700 -0.033 0.000 2.738 152 N HA -0.181 4.559 4.740 0.000 0.000 0.249 152 N C 1.426 176.881 175.510 -0.091 0.000 1.047 152 N CA 1.748 54.772 53.050 -0.043 0.000 0.707 152 N CB -1.008 37.459 38.487 -0.033 0.000 0.937 152 N HN 1.420 nan 8.380 nan 0.000 0.545 153 V N 0.031 119.825 119.914 -0.201 0.000 2.407 153 V HA -0.236 3.884 4.120 0.000 0.000 0.248 153 V C 2.354 178.382 176.094 -0.111 0.000 1.055 153 V CA 1.851 63.994 62.300 -0.261 0.000 1.049 153 V CB -0.478 31.045 31.823 -0.500 0.000 0.662 153 V HN 0.576 nan 8.190 nan 0.000 0.455 154 L N 0.527 121.716 121.223 -0.058 0.000 2.013 154 L HA -0.229 4.111 4.340 0.000 0.000 0.212 154 L C 2.030 178.910 176.870 0.017 0.000 1.073 154 L CA 2.274 57.107 54.840 -0.012 0.000 0.753 154 L CB -0.893 41.167 42.059 0.002 0.000 0.890 154 L HN 0.332 nan 8.230 nan 0.000 0.432 155 D N -0.361 120.066 120.400 0.046 0.000 2.144 155 D HA -0.093 4.547 4.640 0.000 0.000 0.200 155 D C 2.211 178.550 176.300 0.066 0.000 0.978 155 D CA 1.441 55.502 54.000 0.101 0.000 0.833 155 D CB -0.262 40.669 40.800 0.219 0.000 0.961 155 D HN 0.502 nan 8.370 nan 0.000 0.470 156 A N 0.115 122.955 122.820 0.033 0.000 1.930 156 A HA -0.155 4.165 4.320 0.000 0.000 0.217 156 A C 2.451 180.032 177.584 -0.006 0.000 1.175 156 A CA 1.045 53.083 52.037 0.003 0.000 0.627 156 A CB -0.867 18.115 19.000 -0.029 0.000 0.815 156 A HN 0.331 nan 8.150 nan 0.000 0.443 157 C N -1.257 118.039 119.300 -0.007 0.000 2.453 157 C HA -0.076 4.384 4.460 0.000 0.000 0.277 157 C C 3.042 178.045 174.990 0.022 0.000 1.262 157 C CA 1.571 60.591 59.018 0.005 0.000 1.718 157 C CB -1.421 26.319 27.740 -0.001 0.000 2.031 157 C HN 0.636 nan 8.230 nan 0.000 0.480 158 T N 1.577 116.147 114.554 0.027 0.000 2.720 158 T HA -0.155 4.195 4.350 0.000 0.000 0.268 158 T C 1.675 176.396 174.700 0.036 0.000 1.037 158 T CA 1.383 63.506 62.100 0.038 0.000 1.144 158 T CB -0.323 68.573 68.868 0.047 0.000 0.864 158 T HN 0.459 nan 8.240 nan 0.000 0.444 159 L N 0.627 121.861 121.223 0.018 0.000 1.994 159 L HA -0.092 4.248 4.340 0.000 0.000 0.208 159 L C 3.084 179.958 176.870 0.005 0.000 1.071 159 L CA 1.359 56.198 54.840 -0.001 0.000 0.745 159 L CB -0.764 41.275 42.059 -0.034 0.000 0.892 159 L HN 0.227 nan 8.230 nan 0.000 0.431 160 A N -0.492 122.329 122.820 0.003 0.000 1.892 160 A HA -0.248 4.072 4.320 0.000 0.000 0.218 160 A C 2.492 180.101 177.584 0.041 0.000 1.188 160 A CA 2.371 54.416 52.037 0.013 0.000 0.631 160 A CB -0.791 18.218 19.000 0.014 0.000 0.822 160 A HN 0.414 nan 8.150 nan 0.000 0.447 161 S N -0.560 115.169 115.700 0.049 0.000 2.354 161 S HA -0.162 4.308 4.470 0.000 0.000 0.219 161 S C 1.937 176.583 174.600 0.076 0.000 1.035 161 S CA 1.511 59.748 58.200 0.061 0.000 1.037 161 S CB -0.777 62.457 63.200 0.056 0.000 0.956 161 S HN 0.346 nan 8.310 nan 0.000 0.428 162 V N 2.213 122.181 119.914 0.091 0.000 2.278 162 V HA -0.315 3.805 4.120 0.000 0.000 0.251 162 V C 2.637 178.853 176.094 0.203 0.000 1.062 162 V CA 2.019 64.412 62.300 0.155 0.000 1.038 162 V CB -1.269 30.641 31.823 0.145 0.000 0.646 162 V HN 0.578 nan 8.190 nan 0.000 0.447 163 A N -0.440 122.451 122.820 0.118 0.000 1.902 163 A HA -0.097 4.223 4.320 0.000 0.000 0.217 163 A C 2.400 180.054 177.584 0.116 0.000 1.181 163 A CA 2.093 54.193 52.037 0.106 0.000 0.623 163 A CB -0.758 18.263 19.000 0.035 0.000 0.818 163 A HN 0.622 nan 8.150 nan 0.000 0.443 164 A N -0.403 122.468 122.820 0.085 0.000 1.933 164 A HA 0.004 4.324 4.320 0.000 0.000 0.218 164 A C 2.145 179.758 177.584 0.047 0.000 1.175 164 A CA 1.417 53.493 52.037 0.066 0.000 0.628 164 A CB -0.516 18.520 19.000 0.061 0.000 0.814 164 A HN 0.472 nan 8.150 nan 0.000 0.444 165 L N -2.535 118.716 121.223 0.047 0.000 2.109 165 L HA -0.147 4.193 4.340 0.000 0.000 0.207 165 L C 2.418 179.238 176.870 -0.082 0.000 1.086 165 L CA 1.182 56.000 54.840 -0.036 0.000 0.760 165 L CB -0.500 41.522 42.059 -0.063 0.000 0.910 165 L HN 0.451 nan 8.230 nan 0.000 0.437 166 Y N -0.506 119.778 120.300 -0.025 0.000 2.439 166 Y HA -0.158 4.392 4.550 0.000 0.000 0.292 166 Y C 2.437 178.317 175.900 -0.033 0.000 1.130 166 Y CA 1.201 59.285 58.100 -0.028 0.000 1.254 166 Y CB -0.153 38.302 38.460 -0.009 0.000 1.000 166 Y HN 0.263 nan 8.280 nan 0.000 0.554 167 N N -0.507 118.251 118.700 0.097 0.000 2.422 167 N HA -0.046 4.694 4.740 0.000 0.000 0.181 167 N C -0.196 175.302 175.510 -0.021 0.000 1.080 167 N CA 0.195 53.272 53.050 0.045 0.000 0.893 167 N CB 0.228 38.748 38.487 0.054 0.000 0.973 167 N HN 0.078 nan 8.380 nan 0.000 0.456 168 T N 1.576 116.092 114.554 -0.063 0.000 2.916 168 T HA 0.093 4.443 4.350 0.000 0.000 0.303 168 T C -0.082 174.500 174.700 -0.197 0.000 1.025 168 T CA 0.396 62.422 62.100 -0.124 0.000 1.142 168 T CB 1.105 69.883 68.868 -0.149 0.000 0.947 168 T HN 0.007 nan 8.240 nan 0.000 0.544 169 K N 2.494 122.733 120.400 -0.267 0.000 2.235 169 K HA 0.527 4.847 4.320 0.000 0.000 0.266 169 K C -0.740 175.439 176.600 -0.702 0.000 0.980 169 K CA -0.509 55.528 56.287 -0.417 0.000 0.849 169 K CB 1.343 33.599 32.500 -0.406 0.000 1.098 169 K HN 0.338 nan 8.250 nan 0.000 0.445 170 V N 4.156 123.696 119.914 -0.624 0.000 2.539 170 V HA 0.383 4.503 4.120 0.000 0.000 0.292 170 V C -0.379 175.375 176.094 -0.566 0.000 1.045 170 V CA -0.785 61.113 62.300 -0.671 0.000 0.945 170 V CB 0.480 31.989 31.823 -0.523 0.000 0.993 170 V HN 0.579 nan 8.190 nan 0.000 0.464 171 Y N 1.004 121.259 120.300 -0.076 0.000 2.519 171 Y HA 0.626 5.176 4.550 0.000 0.000 0.324 171 Y C 0.828 176.830 175.900 0.171 0.000 1.214 171 Y CA -0.855 57.286 58.100 0.069 0.000 1.260 171 Y CB 0.850 39.369 38.460 0.098 0.000 1.311 171 Y HN 0.622 nan 8.280 nan 0.000 0.505 172 K N 0.499 121.092 120.400 0.323 0.000 2.401 172 K HA 0.478 4.798 4.320 0.000 0.000 0.278 172 K C -0.859 175.873 176.600 0.220 0.000 1.018 172 K CA -0.417 56.001 56.287 0.218 0.000 0.981 172 K CB -0.254 32.333 32.500 0.145 0.000 0.933 172 K HN 0.503 nan 8.250 nan 0.000 0.477 173 V N 2.037 122.053 119.914 0.170 0.000 2.333 173 V HA 0.492 4.612 4.120 0.000 0.000 0.274 173 V C 0.753 176.871 176.094 0.040 0.000 1.028 173 V CA -0.555 61.800 62.300 0.091 0.000 0.851 173 V CB 0.604 32.445 31.823 0.030 0.000 1.000 173 V HN 0.952 nan 8.190 nan 0.000 0.456 174 E N 3.358 123.574 120.200 0.027 0.000 1.932 174 E HA 0.553 4.903 4.350 0.000 0.000 0.275 174 E C 0.252 176.847 176.600 -0.007 0.000 1.159 174 E CA 0.287 56.694 56.400 0.013 0.000 0.905 174 E CB 0.577 30.286 29.700 0.015 0.000 1.059 174 E HN 0.981 nan 8.360 nan 0.000 0.400 181 S N -0.383 115.295 115.700 -0.037 0.000 2.678 181 S HA 0.736 5.207 4.470 0.000 0.000 0.290 181 S C -0.969 173.635 174.600 0.006 0.000 1.047 181 S CA 0.143 58.334 58.200 -0.014 0.000 0.851 181 S CB 0.459 63.657 63.200 -0.004 0.000 1.058 181 S HN 1.635 nan 8.310 nan 0.000 0.451 182 V N 1.395 121.329 119.914 0.033 0.000 2.398 182 V HA 0.780 4.900 4.120 0.000 0.000 0.286 182 V C 0.611 176.734 176.094 0.049 0.000 1.026 182 V CA -0.265 62.090 62.300 0.093 0.000 0.868 182 V CB 0.675 32.599 31.823 0.168 0.000 0.982 182 V HN 1.308 nan 8.190 nan 0.000 0.443 183 N N 2.837 121.576 118.700 0.065 0.000 2.678 183 N HA 0.243 4.983 4.740 0.000 0.000 0.231 183 N C 0.566 176.049 175.510 -0.045 0.000 1.038 183 N CA -0.549 52.510 53.050 0.014 0.000 0.932 183 N CB 0.344 38.853 38.487 0.037 0.000 1.176 183 N HN 0.767 nan 8.380 nan 0.000 0.511 184 K N 0.099 120.375 120.400 -0.206 0.000 2.589 184 K HA -0.036 4.284 4.320 0.000 0.000 0.192 184 K C 0.284 176.575 176.600 -0.515 0.000 1.029 184 K CA 0.673 56.580 56.287 -0.633 0.000 1.031 184 K CB 0.098 32.230 32.500 -0.613 0.000 0.821 184 K HN 0.778 nan 8.250 nan 0.000 0.502 185 N N -0.866 117.742 118.700 -0.154 0.000 2.171 185 N HA -0.009 4.731 4.740 0.000 0.000 0.212 185 N C -0.262 175.295 175.510 0.078 0.000 1.184 185 N CA -0.020 53.016 53.050 -0.024 0.000 0.888 185 N CB 0.273 38.744 38.487 -0.027 0.000 1.038 185 N HN 0.027 nan 8.380 nan 0.000 0.517 186 E N 0.469 120.747 120.200 0.130 0.000 2.145 186 E HA 0.568 4.918 4.350 0.000 0.000 0.270 186 E C -1.043 175.710 176.600 0.255 0.000 0.906 186 E CA -0.913 55.579 56.400 0.153 0.000 0.761 186 E CB 1.371 31.135 29.700 0.105 0.000 1.116 186 E HN 0.154 nan 8.360 nan 0.000 0.408 187 V N 4.144 124.160 119.914 0.170 0.000 2.364 187 V HA 0.119 4.239 4.120 0.000 0.000 0.272 187 V C 1.353 177.454 176.094 0.013 0.000 1.036 187 V CA -0.331 62.009 62.300 0.066 0.000 0.880 187 V CB 0.983 32.803 31.823 -0.006 0.000 0.991 187 V HN 0.787 nan 8.190 nan 0.000 0.460 188 V N 4.372 124.281 119.914 -0.009 0.000 2.346 188 V HA 0.300 4.420 4.120 0.000 0.000 0.244 188 V C 1.263 177.332 176.094 -0.043 0.000 1.037 188 V CA 2.029 64.329 62.300 -0.001 0.000 1.029 188 V CB -0.102 31.744 31.823 0.038 0.000 0.663 188 V HN 1.013 nan 8.190 nan 0.000 0.454 189 G N -1.356 107.383 108.800 -0.103 0.000 2.450 189 G HA2 0.372 4.333 3.960 0.000 0.000 0.273 189 G HA3 0.372 4.333 3.960 0.000 0.000 0.273 189 G C -1.324 173.472 174.900 -0.173 0.000 1.221 189 G CA -0.625 44.408 45.100 -0.110 0.000 0.900 189 G HN 0.113 nan 8.290 nan 0.000 0.483 190 K N -1.037 119.268 120.400 -0.158 0.000 2.307 190 K HA 0.686 5.006 4.320 0.000 0.000 0.239 190 K C -0.910 175.555 176.600 -0.225 0.000 1.083 190 K CA -0.898 55.272 56.287 -0.195 0.000 0.913 190 K CB 1.279 33.690 32.500 -0.148 0.000 1.322 190 K HN 0.158 nan 8.250 nan 0.000 0.514 191 L N 2.773 123.843 121.223 -0.256 0.000 2.417 191 L HA 0.171 4.511 4.340 0.000 0.000 0.268 191 L C -1.989 174.738 176.870 -0.238 0.000 1.158 191 L CA -1.683 52.998 54.840 -0.265 0.000 0.819 191 L CB -0.078 41.812 42.059 -0.282 0.000 1.112 191 L HN 0.436 nan 8.230 nan 0.000 0.458 192 P HA 0.106 nan 4.420 nan 0.000 0.264 192 P C -0.932 176.239 177.300 -0.215 0.000 1.537 192 P CA 0.134 63.132 63.100 -0.169 0.000 1.189 192 P CB -0.163 31.464 31.700 -0.122 0.000 1.687 193 L N 3.482 124.542 121.223 -0.271 0.000 2.305 193 L HA 0.311 4.651 4.340 0.000 0.000 0.284 193 L C 1.547 178.267 176.870 -0.251 0.000 1.013 193 L CA -0.642 53.998 54.840 -0.334 0.000 0.819 193 L CB 1.244 42.915 42.059 -0.646 0.000 1.227 193 L HN 0.082 nan 8.230 nan 0.000 0.417 194 N N 2.257 120.751 118.700 -0.344 0.000 2.135 194 N HA -0.042 4.698 4.740 0.000 0.000 0.186 194 N C -0.680 174.649 175.510 -0.302 0.000 1.027 194 N CA 1.237 54.016 53.050 -0.453 0.000 0.849 194 N CB 0.243 38.228 38.487 -0.837 0.000 1.002 194 N HN 0.524 nan 8.380 nan 0.000 0.425 195 Y N -2.493 117.883 120.300 0.125 0.000 2.662 195 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 195 Y C -2.946 173.098 175.900 0.240 0.000 1.185 195 Y CA -2.739 55.469 58.100 0.180 0.000 1.074 195 Y CB 0.033 38.549 38.460 0.094 0.000 1.330 195 Y HN -0.186 nan 8.280 nan 0.000 0.458 196 P HA 0.380 nan 4.420 nan 0.000 0.274 196 P C -0.931 176.514 177.300 0.241 0.000 1.256 196 P CA -0.221 63.053 63.100 0.289 0.000 0.795 196 P CB 1.994 33.717 31.700 0.039 0.000 1.038 197 V N 0.793 120.813 119.914 0.176 0.000 2.760 197 V HA 0.338 4.458 4.120 0.000 0.000 0.309 197 V C 0.153 176.304 176.094 0.095 0.000 1.077 197 V CA -0.776 61.605 62.300 0.135 0.000 0.910 197 V CB 2.205 34.117 31.823 0.148 0.000 1.008 197 V HN 0.493 nan 8.190 nan 0.000 0.424 198 V N 1.338 121.311 119.914 0.099 0.000 2.628 198 V HA 0.814 4.934 4.120 0.000 0.000 0.306 198 V C -0.191 175.987 176.094 0.140 0.000 1.045 198 V CA -0.319 62.034 62.300 0.089 0.000 0.905 198 V CB 1.863 33.714 31.823 0.046 0.000 0.997 198 V HN 0.789 nan 8.190 nan 0.000 0.436 199 T N 5.399 120.025 114.554 0.121 0.000 2.779 199 T HA 0.739 5.089 4.350 0.000 0.000 0.280 199 T C -0.609 174.224 174.700 0.221 0.000 0.987 199 T CA 0.043 62.232 62.100 0.149 0.000 0.966 199 T CB 1.062 69.984 68.868 0.090 0.000 0.933 199 T HN 0.595 nan 8.240 nan 0.000 0.442 200 I N 2.681 123.432 120.570 0.302 0.000 2.382 200 I HA 0.312 4.482 4.170 0.000 0.000 0.286 200 I C 0.157 176.456 176.117 0.304 0.000 1.002 200 I CA -0.078 61.447 61.300 0.375 0.000 1.135 200 I CB 1.840 40.094 38.000 0.424 0.000 1.288 200 I HN 0.499 nan 8.210 nan 0.000 0.448 201 S N 4.973 120.794 115.700 0.201 0.000 2.480 201 S HA 0.612 5.082 4.470 0.000 0.000 0.286 201 S C -0.330 174.321 174.600 0.086 0.000 1.180 201 S CA -0.594 57.674 58.200 0.114 0.000 1.075 201 S CB 1.334 64.564 63.200 0.050 0.000 0.996 201 S HN 0.286 nan 8.310 nan 0.000 0.487 202 V N 3.064 123.051 119.914 0.121 0.000 2.378 202 V HA 0.633 4.753 4.120 0.000 0.000 0.288 202 V C 0.258 176.390 176.094 0.064 0.000 1.016 202 V CA -0.760 61.596 62.300 0.093 0.000 0.840 202 V CB 1.187 33.111 31.823 0.167 0.000 0.994 202 V HN 0.977 nan 8.190 nan 0.000 0.431 203 A N 4.359 127.197 122.820 0.030 0.000 2.304 203 A HA 0.754 5.074 4.320 0.000 0.000 0.301 203 A C -0.045 177.573 177.584 0.056 0.000 1.132 203 A CA -0.566 51.497 52.037 0.043 0.000 0.819 203 A CB 0.782 19.810 19.000 0.046 0.000 1.094 203 A HN 0.795 nan 8.150 nan 0.000 0.492 204 K N 2.215 122.657 120.400 0.070 0.000 2.357 204 K HA 0.486 4.806 4.320 0.000 0.000 0.251 204 K C -1.565 175.104 176.600 0.115 0.000 1.069 204 K CA -0.085 56.250 56.287 0.080 0.000 0.994 204 K CB 0.451 32.986 32.500 0.059 0.000 1.411 204 K HN 0.307 nan 8.250 nan 0.000 0.450 205 V N 4.894 124.922 119.914 0.189 0.000 2.370 205 V HA 0.230 4.350 4.120 0.000 0.000 0.279 205 V C 0.717 176.989 176.094 0.298 0.000 1.029 205 V CA -0.035 62.423 62.300 0.264 0.000 0.870 205 V CB 0.520 32.617 31.823 0.457 0.000 0.984 205 V HN 1.107 nan 8.190 nan 0.000 0.451 206 D N 3.669 124.180 120.400 0.185 0.000 4.344 206 D HA -0.301 4.339 4.640 0.000 0.000 0.144 206 D C 1.196 177.514 176.300 0.031 0.000 0.730 206 D CA 2.367 56.448 54.000 0.135 0.000 1.156 206 D CB -0.376 40.570 40.800 0.244 0.000 0.570 206 D HN 0.778 nan 8.370 nan 0.000 0.533 207 K N -0.516 119.819 120.400 -0.107 0.000 2.592 207 K HA 0.316 4.636 4.320 0.000 0.000 0.203 207 K C -0.802 175.523 176.600 -0.457 0.000 1.070 207 K CA -0.435 55.674 56.287 -0.297 0.000 1.062 207 K CB 0.350 32.623 32.500 -0.377 0.000 0.814 207 K HN 0.354 nan 8.250 nan 0.000 0.502 208 Y N 0.820 121.162 120.300 0.069 0.000 2.468 208 Y HA 0.477 5.027 4.550 0.000 0.000 0.342 208 Y C -0.280 175.601 175.900 -0.031 0.000 1.021 208 Y CA -1.317 56.789 58.100 0.011 0.000 1.079 208 Y CB 1.704 40.167 38.460 0.005 0.000 1.226 208 Y HN -0.124 nan 8.280 nan 0.000 0.460 209 L N 3.163 124.434 121.223 0.080 0.000 2.307 209 L HA 0.686 5.026 4.340 0.000 0.000 0.284 209 L C -1.005 175.823 176.870 -0.070 0.000 1.023 209 L CA -0.905 53.944 54.840 0.015 0.000 0.810 209 L CB 1.360 43.431 42.059 0.021 0.000 1.231 209 L HN 0.346 nan 8.230 nan 0.000 0.423 210 V N 4.100 123.958 119.914 -0.093 0.000 2.525 210 V HA 0.311 4.431 4.120 0.000 0.000 0.299 210 V C -0.013 176.011 176.094 -0.117 0.000 1.034 210 V CA -0.669 61.522 62.300 -0.182 0.000 0.863 210 V CB 2.337 33.989 31.823 -0.285 0.000 0.999 210 V HN 0.399 nan 8.190 nan 0.000 0.423 211 V N 4.176 124.009 119.914 -0.135 0.000 2.614 211 V HA 0.244 4.364 4.120 0.000 0.000 0.291 211 V C 0.473 176.389 176.094 -0.297 0.000 1.049 211 V CA 0.112 62.315 62.300 -0.161 0.000 1.038 211 V CB 1.026 32.774 31.823 -0.125 0.000 0.980 211 V HN 1.154 nan 8.190 nan 0.000 0.481 212 D N 4.384 124.552 120.400 -0.386 0.000 3.400 212 D HA -0.125 4.515 4.640 0.000 0.000 0.226 212 D C -2.308 173.858 176.300 -0.223 0.000 1.152 212 D CA -0.049 53.675 54.000 -0.460 0.000 1.008 212 D CB 0.061 40.234 40.800 -1.045 0.000 0.866 212 D HN 0.401 nan 8.370 nan 0.000 0.402 213 P HA 0.156 nan 4.420 nan 0.000 0.276 213 P C 0.071 177.366 177.300 -0.009 0.000 1.230 213 P CA -0.301 62.781 63.100 -0.030 0.000 0.776 213 P CB 0.852 32.561 31.700 0.014 0.000 0.888 214 D N 2.893 123.304 120.400 0.019 0.000 2.425 214 D HA -0.013 4.627 4.640 0.000 0.000 0.274 214 D C 1.317 177.652 176.300 0.058 0.000 1.242 214 D CA -0.475 53.543 54.000 0.031 0.000 1.060 214 D CB -0.097 40.722 40.800 0.033 0.000 1.112 214 D HN 0.073 nan 8.370 nan 0.000 0.561 215 L N 0.140 121.403 121.223 0.067 0.000 2.017 215 L HA -0.153 4.187 4.340 0.000 0.000 0.208 215 L C 1.704 178.613 176.870 0.064 0.000 1.073 215 L CA 1.983 56.875 54.840 0.087 0.000 0.745 215 L CB -0.976 41.134 42.059 0.086 0.000 0.894 215 L HN 0.326 nan 8.230 nan 0.000 0.432 216 D N -0.515 119.914 120.400 0.048 0.000 2.097 216 D HA -0.183 4.457 4.640 0.000 0.000 0.195 216 D C 2.155 178.482 176.300 0.044 0.000 0.989 216 D CA 1.358 55.377 54.000 0.033 0.000 0.827 216 D CB 0.013 40.823 40.800 0.017 0.000 0.966 216 D HN 0.460 nan 8.370 nan 0.000 0.456 217 E N 0.394 120.637 120.200 0.072 0.000 2.153 217 E HA -0.134 4.216 4.350 0.000 0.000 0.194 217 E C 1.914 178.571 176.600 0.095 0.000 0.988 217 E CA 0.635 57.104 56.400 0.114 0.000 0.811 217 E CB 0.031 29.832 29.700 0.168 0.000 0.746 217 E HN 0.363 nan 8.360 nan 0.000 0.466 218 E N 0.062 120.308 120.200 0.077 0.000 2.208 218 E HA -0.113 4.237 4.350 0.000 0.000 0.193 218 E C 1.896 178.530 176.600 0.058 0.000 0.988 218 E CA 1.151 57.595 56.400 0.073 0.000 0.828 218 E CB 0.135 29.889 29.700 0.089 0.000 0.763 218 E HN 0.198 nan 8.360 nan 0.000 0.478 219 S N 0.217 115.945 115.700 0.046 0.000 2.558 219 S HA -0.005 4.465 4.470 0.000 0.000 0.217 219 S C 1.816 176.429 174.600 0.023 0.000 0.975 219 S CA 0.097 58.312 58.200 0.027 0.000 0.912 219 S CB -0.330 62.879 63.200 0.013 0.000 0.776 219 S HN 0.390 nan 8.310 nan 0.000 0.526 220 I N -1.045 119.545 120.570 0.033 0.000 4.057 220 I HA 0.395 4.565 4.170 0.000 0.000 0.334 220 I C 0.754 176.904 176.117 0.055 0.000 1.308 220 I CA -0.788 60.530 61.300 0.030 0.000 1.125 220 I CB -0.083 37.921 38.000 0.008 0.000 1.034 220 I HN 0.227 nan 8.210 nan 0.000 0.401 221 M N 0.667 120.309 119.600 0.070 0.000 2.226 221 M HA 0.272 4.752 4.480 0.000 0.000 0.324 221 M C -0.004 176.331 176.300 0.058 0.000 1.112 221 M CA 0.339 55.689 55.300 0.083 0.000 1.176 221 M CB 0.776 33.425 32.600 0.083 0.000 1.430 221 M HN -0.098 nan 8.290 nan 0.000 0.462 222 D N 1.680 122.115 120.400 0.058 0.000 2.106 222 D HA 0.261 4.901 4.640 0.000 0.000 0.203 222 D C 0.331 176.651 176.300 0.032 0.000 0.977 222 D CA 1.532 55.556 54.000 0.040 0.000 0.844 222 D CB 0.149 40.972 40.800 0.038 0.000 1.002 222 D HN 0.736 nan 8.370 nan 0.000 0.461 223 A N -0.411 122.430 122.820 0.035 0.000 2.610 223 A HA 0.557 4.877 4.320 0.000 0.000 0.291 223 A C -1.300 176.301 177.584 0.029 0.000 1.086 223 A CA -0.812 51.240 52.037 0.025 0.000 0.677 223 A CB 1.661 20.670 19.000 0.014 0.000 1.278 223 A HN 0.055 nan 8.150 nan 0.000 0.414 224 K N 0.463 120.873 120.400 0.017 0.000 2.328 224 K HA 0.869 5.189 4.320 0.000 0.000 0.246 224 K C -1.344 175.245 176.600 -0.018 0.000 0.955 224 K CA -0.597 55.700 56.287 0.016 0.000 0.817 224 K CB 2.261 34.774 32.500 0.021 0.000 1.208 224 K HN 0.758 nan 8.250 nan 0.000 0.432 225 I N 1.098 121.653 120.570 -0.026 0.000 2.545 225 I HA 0.327 4.497 4.170 0.000 0.000 0.292 225 I C -1.480 174.520 176.117 -0.195 0.000 1.040 225 I CA -0.491 60.721 61.300 -0.147 0.000 1.068 225 I CB 2.326 40.228 38.000 -0.163 0.000 1.251 225 I HN 0.811 nan 8.210 nan 0.000 0.424 226 S N 6.763 122.258 115.700 -0.340 0.000 2.519 226 S HA 0.608 5.078 4.470 0.000 0.000 0.309 226 S C -0.980 173.379 174.600 -0.400 0.000 1.100 226 S CA -0.367 57.710 58.200 -0.205 0.000 1.059 226 S CB 0.984 64.129 63.200 -0.093 0.000 1.008 226 S HN 0.382 nan 8.310 nan 0.000 0.478 227 F N 1.336 121.280 119.950 -0.010 0.000 2.458 227 F HA 0.482 5.009 4.527 0.000 0.000 0.336 227 F C 0.760 176.440 175.800 -0.201 0.000 1.114 227 F CA -0.559 57.351 58.000 -0.150 0.000 0.987 227 F CB 1.706 40.619 39.000 -0.145 0.000 1.130 227 F HN 0.361 nan 8.300 nan 0.000 0.458 228 S N 2.755 118.365 115.700 -0.150 0.000 2.462 228 S HA 0.594 5.064 4.470 0.000 0.000 0.294 228 S C -1.289 173.135 174.600 -0.292 0.000 1.144 228 S CA -0.517 57.616 58.200 -0.111 0.000 1.088 228 S CB 0.508 63.676 63.200 -0.052 0.000 1.009 228 S HN 0.428 nan 8.310 nan 0.000 0.484 229 Y N 0.770 121.104 120.300 0.057 0.000 2.462 229 Y HA 0.417 4.967 4.550 0.000 0.000 0.346 229 Y C 0.943 176.820 175.900 -0.037 0.000 0.976 229 Y CA -0.974 57.132 58.100 0.010 0.000 1.044 229 Y CB 1.650 40.110 38.460 -0.001 0.000 1.230 229 Y HN 0.627 nan 8.280 nan 0.000 0.455 230 T N -1.105 113.485 114.554 0.060 0.000 2.874 230 T HA 0.259 4.609 4.350 0.000 0.000 0.281 230 T C -2.200 172.420 174.700 -0.133 0.000 0.994 230 T CA -2.172 59.831 62.100 -0.160 0.000 1.015 230 T CB 1.557 70.170 68.868 -0.426 0.000 1.028 230 T HN 0.307 nan 8.240 nan 0.000 0.523 231 P HA -0.032 nan 4.420 nan 0.000 0.219 231 P C 0.795 178.027 177.300 -0.112 0.000 1.146 231 P CA 0.821 63.849 63.100 -0.121 0.000 0.808 231 P CB -0.001 31.643 31.700 -0.093 0.000 0.779 232 D N -1.272 119.041 120.400 -0.145 0.000 2.324 232 D HA 0.015 4.655 4.640 0.000 0.000 0.235 232 D C 0.194 176.462 176.300 -0.053 0.000 1.095 232 D CA 0.001 53.947 54.000 -0.089 0.000 0.871 232 D CB -0.558 40.193 40.800 -0.081 0.000 0.906 232 D HN -0.229 nan 8.370 nan 0.000 0.522 233 L N -0.463 120.741 121.223 -0.031 0.000 3.608 233 L HA -0.261 4.079 4.340 0.000 0.000 0.422 233 L C 0.227 177.180 176.870 0.138 0.000 1.260 233 L CA 0.703 55.567 54.840 0.040 0.000 0.889 233 L CB -1.926 40.089 42.059 -0.074 0.000 1.821 233 L HN 0.119 nan 8.230 nan 0.000 0.884 234 K N 0.272 120.736 120.400 0.106 0.000 2.201 234 K HA 0.570 4.890 4.320 0.000 0.000 0.278 234 K C 0.428 177.081 176.600 0.087 0.000 1.027 234 K CA -0.743 55.592 56.287 0.081 0.000 0.909 234 K CB 0.706 33.214 32.500 0.013 0.000 1.062 234 K HN 0.226 nan 8.250 nan 0.000 0.465 235 I N 4.276 124.864 120.570 0.029 0.000 2.556 235 I HA -0.048 4.122 4.170 0.000 0.000 0.284 235 I C 0.706 176.775 176.117 -0.079 0.000 1.114 235 I CA -0.068 61.151 61.300 -0.136 0.000 1.418 235 I CB 1.135 39.090 38.000 -0.076 0.000 1.394 235 I HN 0.470 nan 8.210 nan 0.000 0.552 236 V N 4.867 124.714 119.914 -0.113 0.000 3.451 236 V HA 0.416 4.536 4.120 0.000 0.000 0.288 236 V C 0.453 176.521 176.094 -0.044 0.000 1.502 236 V CA 0.347 62.620 62.300 -0.044 0.000 1.026 236 V CB 0.896 32.712 31.823 -0.012 0.000 0.840 236 V HN 0.946 nan 8.190 nan 0.000 0.437 237 G N 0.468 109.221 108.800 -0.078 0.000 2.657 237 G HA2 0.545 4.505 3.960 0.000 0.000 0.303 237 G HA3 0.545 4.505 3.960 0.000 0.000 0.303 237 G C -1.564 173.262 174.900 -0.124 0.000 1.457 237 G CA -0.439 44.616 45.100 -0.075 0.000 0.982 237 G HN 0.029 nan 8.290 nan 0.000 0.583 238 I N 0.709 121.193 120.570 -0.143 0.000 2.545 238 I HA 0.552 4.722 4.170 0.000 0.000 0.292 238 I C -0.566 175.418 176.117 -0.221 0.000 1.040 238 I CA -0.928 60.210 61.300 -0.271 0.000 1.068 238 I CB 2.600 40.428 38.000 -0.285 0.000 1.251 238 I HN 0.420 nan 8.210 nan 0.000 0.424 239 Q N 5.837 125.478 119.800 -0.264 0.000 2.414 239 Q HA 0.276 4.616 4.340 0.000 0.000 0.256 239 Q C -0.990 174.903 176.000 -0.178 0.000 0.974 239 Q CA -0.585 55.116 55.803 -0.170 0.000 0.723 239 Q CB 1.457 30.129 28.738 -0.110 0.000 1.281 239 Q HN 0.458 nan 8.270 nan 0.000 0.470 240 K N 1.871 122.184 120.400 -0.145 0.000 2.326 240 K HA 0.491 4.811 4.320 0.000 0.000 0.275 240 K C -1.018 175.545 176.600 -0.062 0.000 1.018 240 K CA 0.124 56.348 56.287 -0.104 0.000 0.962 240 K CB 0.768 33.223 32.500 -0.075 0.000 0.953 240 K HN 0.603 nan 8.250 nan 0.000 0.475 241 S N 1.971 117.645 115.700 -0.042 0.000 2.543 241 S HA 0.691 5.161 4.470 0.000 0.000 0.271 241 S C -1.125 173.473 174.600 -0.004 0.000 1.148 241 S CA 0.271 58.459 58.200 -0.020 0.000 0.914 241 S CB 1.377 64.567 63.200 -0.017 0.000 1.096 241 S HN 1.097 nan 8.310 nan 0.000 0.471 242 G N 1.223 110.025 108.800 0.003 0.000 2.428 242 G HA2 0.399 4.359 3.960 0.000 0.000 0.681 242 G HA3 0.399 4.359 3.960 0.000 0.000 0.681 242 G C -0.122 174.782 174.900 0.007 0.000 1.340 242 G CA 0.141 45.248 45.100 0.010 0.000 0.915 242 G HN 1.376 nan 8.290 nan 0.000 0.645 243 K N -0.714 119.691 120.400 0.009 0.000 2.522 243 K HA 0.662 4.982 4.320 0.000 0.000 0.194 243 K C 1.328 177.932 176.600 0.007 0.000 1.026 243 K CA 1.785 58.075 56.287 0.006 0.000 1.119 243 K CB 0.351 32.854 32.500 0.005 0.000 0.856 243 K HN 2.099 nan 8.250 nan 0.000 0.513 244 G N -0.587 108.219 108.800 0.009 0.000 3.211 244 G HA2 0.558 4.518 3.960 0.000 0.000 0.262 244 G HA3 0.558 4.518 3.960 0.000 0.000 0.262 244 G C -0.405 174.500 174.900 0.009 0.000 1.352 244 G CA 0.213 45.320 45.100 0.011 0.000 1.004 244 G HN 0.612 nan 8.290 nan 0.000 0.559 245 S N -1.590 114.116 115.700 0.010 0.000 2.677 245 S HA 0.833 5.303 4.470 0.000 0.000 0.304 245 S C -0.530 174.078 174.600 0.013 0.000 1.108 245 S CA -0.706 57.499 58.200 0.009 0.000 0.944 245 S CB 2.067 65.271 63.200 0.006 0.000 1.127 245 S HN 0.659 nan 8.310 nan 0.000 0.511 246 M N 2.149 121.757 119.600 0.013 0.000 2.446 246 M HA 0.446 4.926 4.480 0.000 0.000 0.294 246 M C -0.232 176.078 176.300 0.017 0.000 1.158 246 M CA -0.449 54.862 55.300 0.019 0.000 0.899 246 M CB 2.443 35.059 32.600 0.026 0.000 1.687 246 M HN 1.072 nan 8.290 nan 0.000 0.455 247 S N 2.631 118.341 115.700 0.016 0.000 2.634 247 S HA 0.358 4.828 4.470 0.000 0.000 0.261 247 S C 0.855 175.467 174.600 0.021 0.000 1.271 247 S CA -0.616 57.592 58.200 0.013 0.000 0.985 247 S CB 0.708 63.911 63.200 0.005 0.000 0.968 247 S HN 0.804 nan 8.310 nan 0.000 0.568 248 L N 0.880 122.114 121.223 0.017 0.000 2.005 248 L HA -0.055 4.285 4.340 0.000 0.000 0.207 248 L C 3.538 180.424 176.870 0.026 0.000 1.072 248 L CA 2.046 56.900 54.840 0.023 0.000 0.744 248 L CB -1.373 40.697 42.059 0.017 0.000 0.895 248 L HN 0.940 nan 8.230 nan 0.000 0.433 249 Q N -0.448 119.362 119.800 0.017 0.000 2.291 249 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 249 Q C 1.702 177.713 176.000 0.019 0.000 0.976 249 Q CA 1.908 57.720 55.803 0.014 0.000 0.875 249 Q CB -0.751 27.990 28.738 0.004 0.000 0.927 249 Q HN 0.509 nan 8.270 nan 0.000 0.450 250 D N 0.206 120.621 120.400 0.025 0.000 2.091 250 D HA -0.033 4.607 4.640 0.000 0.000 0.199 250 D C 1.881 178.222 176.300 0.068 0.000 0.980 250 D CA 1.064 55.085 54.000 0.036 0.000 0.831 250 D CB -0.088 40.732 40.800 0.033 0.000 0.987 250 D HN 0.588 nan 8.370 nan 0.000 0.460 251 I N 1.091 121.712 120.570 0.086 0.000 2.286 251 I HA -0.232 3.938 4.170 0.000 0.000 0.248 251 I C 2.206 178.407 176.117 0.140 0.000 1.115 251 I CA 0.937 62.328 61.300 0.153 0.000 1.392 251 I CB -0.126 37.957 38.000 0.138 0.000 1.065 251 I HN -0.041 nan 8.210 nan 0.000 0.418 252 D N 0.875 121.318 120.400 0.072 0.000 2.087 252 D HA -0.235 4.405 4.640 0.000 0.000 0.192 252 D C 2.155 178.454 176.300 -0.001 0.000 0.993 252 D CA 1.737 55.756 54.000 0.032 0.000 0.828 252 D CB -0.103 40.709 40.800 0.020 0.000 0.968 252 D HN 0.350 nan 8.370 nan 0.000 0.448 253 Q N -0.092 119.711 119.800 0.006 0.000 2.096 253 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 253 Q C 2.273 178.261 176.000 -0.019 0.000 0.982 253 Q CA 1.554 57.351 55.803 -0.009 0.000 0.850 253 Q CB -0.197 28.541 28.738 0.001 0.000 0.901 253 Q HN 0.333 nan 8.270 nan 0.000 0.422 254 A N 1.507 124.341 122.820 0.023 0.000 1.892 254 A HA -0.303 4.017 4.320 0.000 0.000 0.218 254 A C 1.943 179.457 177.584 -0.116 0.000 1.188 254 A CA 2.044 54.115 52.037 0.056 0.000 0.631 254 A CB -0.682 18.453 19.000 0.226 0.000 0.822 254 A HN 0.502 nan 8.150 nan 0.000 0.447 255 E N 0.518 120.525 120.200 -0.323 0.000 2.106 255 E HA -0.188 4.162 4.350 0.000 0.000 0.192 255 E C 1.555 177.945 176.600 -0.350 0.000 0.984 255 E CA 1.720 57.653 56.400 -0.778 0.000 0.806 255 E CB -0.438 28.788 29.700 -0.789 0.000 0.750 255 E HN 0.538 nan 8.360 nan 0.000 0.458 256 N N 0.245 118.832 118.700 -0.188 0.000 2.069 256 N HA -0.132 4.608 4.740 0.000 0.000 0.191 256 N C 1.761 177.199 175.510 -0.120 0.000 1.031 256 N CA 2.274 55.248 53.050 -0.126 0.000 0.852 256 N CB -0.961 37.478 38.487 -0.079 0.000 1.018 256 N HN 0.362 nan 8.380 nan 0.000 0.423 257 T N 1.178 115.676 114.554 -0.093 0.000 2.674 257 T HA -0.076 4.274 4.350 0.000 0.000 0.265 257 T C 2.049 176.715 174.700 -0.057 0.000 1.039 257 T CA 1.588 63.653 62.100 -0.059 0.000 1.150 257 T CB -0.614 68.237 68.868 -0.028 0.000 0.864 257 T HN 0.339 nan 8.240 nan 0.000 0.427 258 A N 1.653 124.439 122.820 -0.058 0.000 1.917 258 A HA -0.203 4.117 4.320 0.000 0.000 0.219 258 A C 2.342 179.874 177.584 -0.086 0.000 1.182 258 A CA 2.153 54.209 52.037 0.032 0.000 0.633 258 A CB -0.659 18.380 19.000 0.066 0.000 0.819 258 A HN 0.459 nan 8.150 nan 0.000 0.448 259 R N -0.054 120.281 120.500 -0.276 0.000 2.075 259 R HA -0.087 4.253 4.340 0.000 0.000 0.226 259 R C 2.412 178.475 176.300 -0.396 0.000 1.114 259 R CA 1.679 57.398 56.100 -0.636 0.000 0.972 259 R CB -0.255 29.760 30.300 -0.475 0.000 0.869 259 R HN 0.641 nan 8.270 nan 0.000 0.437 260 S N -1.050 114.519 115.700 -0.218 0.000 2.453 260 S HA -0.053 4.417 4.470 0.000 0.000 0.231 260 S C 1.609 176.143 174.600 -0.110 0.000 1.005 260 S CA 1.277 59.388 58.200 -0.148 0.000 0.949 260 S CB -0.024 63.117 63.200 -0.099 0.000 0.774 260 S HN 0.296 nan 8.310 nan 0.000 0.510 261 T N 2.607 117.110 114.554 -0.084 0.000 2.851 261 T HA 0.202 4.552 4.350 0.000 0.000 0.262 261 T C 2.275 176.940 174.700 -0.060 0.000 1.043 261 T CA 1.083 63.178 62.100 -0.009 0.000 1.140 261 T CB -0.802 68.132 68.868 0.110 0.000 0.872 261 T HN 0.595 nan 8.240 nan 0.000 0.446 262 A N 1.482 124.219 122.820 -0.138 0.000 1.948 262 A HA -0.125 4.195 4.320 0.000 0.000 0.220 262 A C 2.552 180.041 177.584 -0.159 0.000 1.177 262 A CA 1.758 53.693 52.037 -0.171 0.000 0.636 262 A CB -1.193 17.569 19.000 -0.398 0.000 0.815 262 A HN 0.383 nan 8.150 nan 0.000 0.449 263 V N -0.283 119.529 119.914 -0.170 0.000 2.261 263 V HA -0.295 3.825 4.120 0.000 0.000 0.246 263 V C 2.404 178.440 176.094 -0.097 0.000 1.047 263 V CA 2.443 64.666 62.300 -0.128 0.000 1.015 263 V CB -0.844 30.907 31.823 -0.119 0.000 0.642 263 V HN 0.539 nan 8.190 nan 0.000 0.446 264 K N -0.185 120.164 120.400 -0.085 0.000 2.026 264 K HA -0.157 4.163 4.320 0.000 0.000 0.208 264 K C 2.121 178.666 176.600 -0.092 0.000 1.048 264 K CA 1.476 57.721 56.287 -0.071 0.000 0.929 264 K CB -0.502 31.971 32.500 -0.045 0.000 0.713 264 K HN 0.236 nan 8.250 nan 0.000 0.439 265 L N 1.283 122.426 121.223 -0.134 0.000 2.079 265 L HA -0.167 4.174 4.340 0.000 0.000 0.210 265 L C 1.880 178.670 176.870 -0.134 0.000 1.081 265 L CA 1.508 56.227 54.840 -0.201 0.000 0.752 265 L CB -0.284 41.563 42.059 -0.353 0.000 0.896 265 L HN 0.174 nan 8.230 nan 0.000 0.433 266 L N -0.641 120.519 121.223 -0.104 0.000 2.046 266 L HA -0.205 4.136 4.340 0.000 0.000 0.208 266 L C 2.925 179.752 176.870 -0.071 0.000 1.077 266 L CA 1.684 56.478 54.840 -0.077 0.000 0.747 266 L CB -0.915 41.103 42.059 -0.068 0.000 0.896 266 L HN 0.456 nan 8.230 nan 0.000 0.432 267 E N -0.123 120.034 120.200 -0.072 0.000 2.106 267 E HA -0.278 4.072 4.350 0.000 0.000 0.192 267 E C 2.003 178.564 176.600 -0.065 0.000 0.984 267 E CA 1.473 57.834 56.400 -0.066 0.000 0.806 267 E CB -0.528 29.135 29.700 -0.062 0.000 0.750 267 E HN 0.630 nan 8.360 nan 0.000 0.458 268 E N -0.772 119.394 120.200 -0.058 0.000 2.072 268 E HA -0.077 4.273 4.350 0.000 0.000 0.190 268 E C 2.227 178.851 176.600 0.040 0.000 0.982 268 E CA 0.944 57.323 56.400 -0.034 0.000 0.803 268 E CB -0.079 29.613 29.700 -0.013 0.000 0.755 268 E HN 0.405 nan 8.360 nan 0.000 0.453 269 L N 1.764 122.998 121.223 0.019 0.000 2.043 269 L HA -0.221 4.120 4.340 0.000 0.000 0.212 269 L C 1.950 178.815 176.870 -0.008 0.000 1.075 269 L CA 1.933 56.791 54.840 0.029 0.000 0.752 269 L CB -0.242 41.790 42.059 -0.044 0.000 0.891 269 L HN -0.061 nan 8.230 nan 0.000 0.432 270 K N -0.578 119.783 120.400 -0.065 0.000 2.097 270 K HA -0.174 4.146 4.320 0.000 0.000 0.206 270 K C 2.142 178.690 176.600 -0.087 0.000 1.049 270 K CA 1.607 57.832 56.287 -0.103 0.000 0.933 270 K CB -0.132 32.309 32.500 -0.098 0.000 0.717 270 K HN 0.335 nan 8.250 nan 0.000 0.442 271 K N -0.176 120.166 120.400 -0.097 0.000 2.063 271 K HA -0.179 4.141 4.320 0.000 0.000 0.208 271 K C 1.980 178.486 176.600 -0.157 0.000 1.048 271 K CA 1.649 57.849 56.287 -0.145 0.000 0.928 271 K CB -0.194 32.182 32.500 -0.207 0.000 0.713 271 K HN 0.301 nan 8.250 nan 0.000 0.442 272 H N 0.370 119.403 119.070 -0.061 0.000 2.353 272 H HA -0.058 4.498 4.556 0.000 0.000 0.300 272 H C 1.942 177.238 175.328 -0.052 0.000 1.090 272 H CA 1.432 57.450 56.048 -0.050 0.000 1.327 272 H CB 0.006 29.738 29.762 -0.050 0.000 1.383 272 H HN 0.046 nan 8.280 nan 0.000 0.508 273 L N -1.251 119.991 121.223 0.031 0.000 2.156 273 L HA 0.080 4.420 4.340 0.000 0.000 0.208 273 L C 1.132 177.989 176.870 -0.021 0.000 1.095 273 L CA 0.648 55.474 54.840 -0.025 0.000 0.770 273 L CB -0.059 41.902 42.059 -0.163 0.000 0.914 273 L HN 0.520 nan 8.230 nan 0.000 0.439 274 G N 0.697 109.474 108.800 -0.039 0.000 2.683 274 G HA2 -0.164 3.796 3.960 0.000 0.000 0.234 274 G HA3 -0.164 3.796 3.960 0.000 0.000 0.234 274 G C 0.115 174.987 174.900 -0.045 0.000 1.135 274 G CA -0.232 44.848 45.100 -0.033 0.000 0.975 274 G HN 0.209 nan 8.290 nan 0.000 0.511 275 I N 0.000 120.527 120.570 -0.071 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.251 61.300 -0.081 0.000 1.566 275 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494