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 2c38_1_G DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPLAYETFEP DATA SEQUENCE GPPDENAIEL 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 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 S N 2.723 118.428 115.700 0.008 0.000 2.508 2 S HA 0.915 5.385 4.470 0.000 0.000 0.284 2 S C -0.748 173.857 174.600 0.007 0.000 1.192 2 S CA 0.264 58.469 58.200 0.009 0.000 1.070 2 S CB 0.967 64.173 63.200 0.010 0.000 1.004 2 S HN 0.880 nan 8.310 nan 0.000 0.493 3 S N 2.700 118.404 115.700 0.007 0.000 2.556 3 S HA 0.516 4.986 4.470 0.000 0.000 0.271 3 S C -0.690 173.913 174.600 0.004 0.000 1.135 3 S CA -0.948 57.255 58.200 0.005 0.000 0.858 3 S CB 0.785 63.986 63.200 0.002 0.000 1.114 3 S HN 0.655 nan 8.310 nan 0.000 0.468 4 T N 4.103 118.658 114.554 0.002 0.000 2.871 4 T HA 0.238 4.588 4.350 0.000 0.000 0.296 4 T C -2.203 172.496 174.700 -0.003 0.000 0.998 4 T CA -0.226 61.874 62.100 0.001 0.000 1.162 4 T CB -0.607 68.261 68.868 -0.001 0.000 0.947 4 T HN 0.578 nan 8.240 nan 0.000 0.536 5 P HA 0.113 nan 4.420 nan 0.000 0.266 5 P C 0.697 177.986 177.300 -0.019 0.000 1.215 5 P CA -0.198 62.894 63.100 -0.012 0.000 0.763 5 P CB 0.809 32.502 31.700 -0.012 0.000 0.806 6 S N 2.953 118.639 115.700 -0.024 0.000 2.425 6 S HA -0.154 4.316 4.470 0.000 0.000 0.225 6 S C 1.438 176.017 174.600 -0.035 0.000 1.024 6 S CA 0.755 58.940 58.200 -0.025 0.000 0.951 6 S CB -0.966 62.220 63.200 -0.022 0.000 0.796 6 S HN 0.540 nan 8.310 nan 0.000 0.498 7 N N 1.700 120.368 118.700 -0.052 0.000 2.396 7 N HA 0.028 4.768 4.740 0.000 0.000 0.180 7 N C 0.875 176.353 175.510 -0.052 0.000 1.028 7 N CA 0.804 53.813 53.050 -0.068 0.000 0.893 7 N CB -1.276 37.139 38.487 -0.119 0.000 0.967 7 N HN 0.625 nan 8.380 nan 0.000 0.440 8 Q N 1.065 120.840 119.800 -0.042 0.000 2.618 8 Q HA -0.129 4.211 4.340 0.000 0.000 0.344 8 Q C -0.315 175.673 176.000 -0.020 0.000 1.073 8 Q CA 0.778 56.565 55.803 -0.027 0.000 1.105 8 Q CB -1.331 27.396 28.738 -0.019 0.000 1.028 8 Q HN 0.682 nan 8.270 nan 0.000 0.397 9 N N 1.092 119.783 118.700 -0.015 0.000 2.484 9 N HA 0.277 5.017 4.740 0.000 0.000 0.295 9 N C 0.276 175.774 175.510 -0.019 0.000 1.240 9 N CA 0.550 53.591 53.050 -0.014 0.000 1.085 9 N CB -0.286 38.184 38.487 -0.029 0.000 1.465 9 N HN 0.905 nan 8.380 nan 0.000 0.496 10 I N 3.659 124.220 120.570 -0.016 0.000 2.624 10 I HA 0.126 4.296 4.170 0.000 0.000 0.307 10 I C 0.585 176.693 176.117 -0.016 0.000 1.191 10 I CA 0.001 61.292 61.300 -0.015 0.000 1.708 10 I CB -1.103 36.890 38.000 -0.013 0.000 1.521 10 I HN 0.595 nan 8.210 nan 0.000 0.805 11 I N 7.389 127.948 120.570 -0.018 0.000 2.436 11 I HA 0.436 4.606 4.170 0.000 0.000 0.289 11 I C -1.560 174.545 176.117 -0.020 0.000 1.083 11 I CA -1.540 59.747 61.300 -0.021 0.000 1.372 11 I CB 0.975 38.959 38.000 -0.026 0.000 1.408 11 I HN 0.499 nan 8.210 nan 0.000 0.516 12 P HA -0.022 nan 4.420 nan 0.000 0.269 12 P C 0.876 178.164 177.300 -0.020 0.000 1.205 12 P CA 0.050 63.139 63.100 -0.018 0.000 0.780 12 P CB 0.496 32.185 31.700 -0.018 0.000 0.858 13 I N 0.308 120.869 120.570 -0.016 0.000 2.118 13 I HA -0.298 3.872 4.170 0.000 0.000 0.241 13 I C 1.871 177.974 176.117 -0.022 0.000 1.070 13 I CA 1.628 62.918 61.300 -0.016 0.000 1.327 13 I CB -0.880 37.112 38.000 -0.012 0.000 1.034 13 I HN 0.240 nan 8.210 nan 0.000 0.405 14 I N 1.063 121.620 120.570 -0.023 0.000 2.118 14 I HA -0.311 3.859 4.170 0.000 0.000 0.241 14 I C 2.628 178.722 176.117 -0.039 0.000 1.070 14 I CA 1.827 63.111 61.300 -0.027 0.000 1.327 14 I CB -0.722 37.264 38.000 -0.023 0.000 1.034 14 I HN 0.166 nan 8.210 nan 0.000 0.405 15 K N 1.010 121.386 120.400 -0.040 0.000 2.103 15 K HA -0.258 4.063 4.320 0.000 0.000 0.207 15 K C 2.239 178.795 176.600 -0.073 0.000 1.048 15 K CA 1.572 57.828 56.287 -0.053 0.000 0.930 15 K CB -0.104 32.369 32.500 -0.045 0.000 0.716 15 K HN 0.195 nan 8.250 nan 0.000 0.444 16 K N 0.286 120.648 120.400 -0.063 0.000 2.057 16 K HA -0.219 4.101 4.320 0.000 0.000 0.207 16 K C 2.333 178.870 176.600 -0.105 0.000 1.049 16 K CA 1.879 58.120 56.287 -0.077 0.000 0.931 16 K CB -0.138 32.338 32.500 -0.041 0.000 0.714 16 K HN 0.323 nan 8.250 nan 0.000 0.440 17 E N 0.766 120.921 120.200 -0.074 0.000 2.070 17 E HA -0.203 4.148 4.350 0.000 0.000 0.197 17 E C 1.877 178.411 176.600 -0.112 0.000 1.004 17 E CA 2.041 58.398 56.400 -0.071 0.000 0.805 17 E CB -1.084 28.591 29.700 -0.043 0.000 0.744 17 E HN 0.483 nan 8.360 nan 0.000 0.451 18 S N 0.337 115.970 115.700 -0.111 0.000 2.372 18 S HA -0.167 4.303 4.470 0.000 0.000 0.227 18 S C 2.171 176.649 174.600 -0.204 0.000 1.044 18 S CA 1.623 59.749 58.200 -0.124 0.000 1.050 18 S CB -0.420 62.720 63.200 -0.100 0.000 0.901 18 S HN 0.580 nan 8.310 nan 0.000 0.447 19 I N 0.876 121.272 120.570 -0.290 0.000 2.286 19 I HA -0.093 4.077 4.170 0.000 0.000 0.245 19 I C 2.149 177.740 176.117 -0.875 0.000 1.104 19 I CA 0.728 61.700 61.300 -0.546 0.000 1.397 19 I CB -0.507 37.176 38.000 -0.527 0.000 1.072 19 I HN 0.132 nan 8.210 nan 0.000 0.417 20 V N 0.208 119.790 119.914 -0.554 0.000 2.358 20 V HA -0.236 3.884 4.120 0.000 0.000 0.246 20 V C 2.540 178.503 176.094 -0.218 0.000 1.047 20 V CA 2.053 64.133 62.300 -0.366 0.000 1.035 20 V CB -0.657 31.140 31.823 -0.044 0.000 0.658 20 V HN 0.361 nan 8.190 nan 0.000 0.452 21 S N 0.091 115.699 115.700 -0.155 0.000 2.400 21 S HA -0.131 4.339 4.470 0.000 0.000 0.232 21 S C 1.869 176.411 174.600 -0.097 0.000 1.025 21 S CA 1.467 59.617 58.200 -0.083 0.000 0.993 21 S CB -0.345 62.817 63.200 -0.063 0.000 0.808 21 S HN 0.468 nan 8.310 nan 0.000 0.478 22 L N -0.163 120.966 121.223 -0.157 0.000 2.072 22 L HA -0.017 4.323 4.340 0.000 0.000 0.205 22 L C 2.130 178.998 176.870 -0.005 0.000 1.079 22 L CA 0.887 55.676 54.840 -0.086 0.000 0.752 22 L CB -0.490 41.510 42.059 -0.097 0.000 0.906 22 L HN 0.247 nan 8.230 nan 0.000 0.436 23 F N 0.659 120.427 119.950 -0.303 0.000 2.161 23 F HA -0.237 4.290 4.527 0.000 0.000 0.300 23 F C 2.600 177.960 175.800 -0.733 0.000 1.089 23 F CA 1.242 58.905 58.000 -0.562 0.000 1.282 23 F CB -0.881 37.631 39.000 -0.815 0.000 1.010 23 F HN 0.261 nan 8.300 nan 0.000 0.485 24 E N 0.337 120.330 120.200 -0.346 0.000 2.204 24 E HA -0.187 4.163 4.350 0.000 0.000 0.195 24 E C 1.327 177.915 176.600 -0.020 0.000 0.990 24 E CA 0.892 57.231 56.400 -0.101 0.000 0.821 24 E CB 0.128 29.864 29.700 0.060 0.000 0.750 24 E HN 0.163 nan 8.360 nan 0.000 0.477 25 K N -0.754 119.625 120.400 -0.036 0.000 2.387 25 K HA 0.120 4.440 4.320 0.000 0.000 0.198 25 K C 0.904 177.495 176.600 -0.016 0.000 1.022 25 K CA 0.654 56.935 56.287 -0.010 0.000 1.128 25 K CB 0.842 33.338 32.500 -0.006 0.000 0.853 25 K HN 0.240 nan 8.250 nan 0.000 0.523 26 G N 2.143 110.917 108.800 -0.044 0.000 2.160 26 G HA2 -0.284 3.676 3.960 0.000 0.000 0.251 26 G HA3 -0.284 3.676 3.960 0.000 0.000 0.251 26 G C 0.034 174.913 174.900 -0.035 0.000 1.008 26 G CA 0.550 45.619 45.100 -0.052 0.000 0.724 26 G HN 0.433 nan 8.290 nan 0.000 0.514 27 I N -1.042 119.531 120.570 0.007 0.000 3.002 27 I HA 0.799 4.969 4.170 0.000 0.000 0.310 27 I C 0.216 176.407 176.117 0.124 0.000 1.087 27 I CA -1.671 59.648 61.300 0.032 0.000 1.017 27 I CB 1.324 39.335 38.000 0.019 0.000 1.226 27 I HN 0.129 nan 8.210 nan 0.000 0.443 28 R N 3.076 123.642 120.500 0.109 0.000 2.943 28 R HA 0.417 4.757 4.340 0.000 0.000 0.246 28 R C 0.363 176.709 176.300 0.077 0.000 1.201 28 R CA -0.714 55.497 56.100 0.185 0.000 1.056 28 R CB 0.797 31.214 30.300 0.195 0.000 1.243 28 R HN 0.584 nan 8.270 nan 0.000 0.498 29 Q N 0.958 120.792 119.800 0.057 0.000 2.030 29 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 29 Q C 1.224 177.234 176.000 0.016 0.000 0.986 29 Q CA 2.205 58.016 55.803 0.013 0.000 0.843 29 Q CB -0.174 28.563 28.738 -0.002 0.000 0.904 29 Q HN 0.630 nan 8.270 nan 0.000 0.420 30 D N -1.323 119.091 120.400 0.024 0.000 2.310 30 D HA -0.046 4.595 4.640 0.000 0.000 0.212 30 D C 1.254 177.564 176.300 0.016 0.000 0.965 30 D CA 1.248 55.258 54.000 0.018 0.000 0.879 30 D CB -0.088 40.722 40.800 0.018 0.000 0.921 30 D HN 0.415 nan 8.370 nan 0.000 0.510 31 G N 0.261 109.072 108.800 0.019 0.000 2.380 31 G HA2 -0.237 3.723 3.960 0.000 0.000 0.197 31 G HA3 -0.237 3.723 3.960 0.000 0.000 0.197 31 G C 0.373 175.280 174.900 0.011 0.000 1.001 31 G CA -0.082 45.026 45.100 0.014 0.000 0.668 31 G HN 0.673 nan 8.290 nan 0.000 0.483 32 R N 1.442 121.948 120.500 0.009 0.000 2.679 32 R HA 0.567 4.907 4.340 0.000 0.000 0.269 32 R C 0.160 176.450 176.300 -0.016 0.000 1.076 32 R CA -0.212 55.887 56.100 -0.002 0.000 1.160 32 R CB 0.720 31.016 30.300 -0.006 0.000 1.054 32 R HN 0.209 nan 8.270 nan 0.000 0.507 33 K N 1.362 121.746 120.400 -0.026 0.000 2.149 33 K HA 0.033 4.354 4.320 0.000 0.000 0.245 33 K C 1.411 177.957 176.600 -0.090 0.000 1.024 33 K CA -0.321 55.938 56.287 -0.046 0.000 0.899 33 K CB 0.418 32.897 32.500 -0.034 0.000 1.038 33 K HN 0.537 nan 8.250 nan 0.000 0.496 34 L N 0.750 121.896 121.223 -0.128 0.000 2.265 34 L HA -0.168 4.172 4.340 0.000 0.000 0.215 34 L C 2.099 178.873 176.870 -0.160 0.000 1.117 34 L CA 1.478 56.193 54.840 -0.210 0.000 0.782 34 L CB -0.606 41.318 42.059 -0.225 0.000 0.914 34 L HN 0.817 nan 8.230 nan 0.000 0.441 35 T N -5.895 108.601 114.554 -0.097 0.000 3.092 35 T HA 0.150 4.500 4.350 0.000 0.000 0.258 35 T C 0.392 175.066 174.700 -0.043 0.000 1.031 35 T CA -0.570 61.490 62.100 -0.067 0.000 0.925 35 T CB -0.078 68.769 68.868 -0.035 0.000 1.036 35 T HN -0.060 nan 8.240 nan 0.000 0.544 36 D N 1.200 121.567 120.400 -0.055 0.000 2.313 36 D HA 0.324 4.964 4.640 0.000 0.000 0.247 36 D C -0.852 175.418 176.300 -0.049 0.000 1.094 36 D CA -0.263 53.732 54.000 -0.008 0.000 0.925 36 D CB 0.611 41.408 40.800 -0.005 0.000 1.188 36 D HN 0.278 nan 8.370 nan 0.000 0.430 37 Y N 0.765 121.060 120.300 -0.009 0.000 2.334 37 Y HA 0.240 4.790 4.550 0.000 0.000 0.328 37 Y C 1.286 177.185 175.900 -0.001 0.000 1.130 37 Y CA -0.471 57.627 58.100 -0.004 0.000 1.163 37 Y CB 1.013 39.473 38.460 -0.000 0.000 1.207 37 Y HN 0.076 nan 8.280 nan 0.000 0.471 38 R N 3.517 124.099 120.500 0.136 0.000 2.784 38 R HA 0.108 4.448 4.340 0.000 0.000 0.266 38 R C -2.372 174.008 176.300 0.133 0.000 1.044 38 R CA -1.390 54.771 56.100 0.102 0.000 1.151 38 R CB -0.185 30.152 30.300 0.062 0.000 1.037 38 R HN 0.394 nan 8.270 nan 0.000 0.478 39 P HA -0.029 nan 4.420 nan 0.000 0.268 39 P C -1.164 176.172 177.300 0.059 0.000 1.204 39 P CA 0.003 63.144 63.100 0.068 0.000 0.768 39 P CB 0.472 32.201 31.700 0.048 0.000 0.842 40 L N 3.131 124.386 121.223 0.054 0.000 2.325 40 L HA 0.520 4.860 4.340 0.000 0.000 0.281 40 L C -0.693 176.168 176.870 -0.015 0.000 1.004 40 L CA 0.040 54.881 54.840 0.002 0.000 0.823 40 L CB 1.333 43.373 42.059 -0.030 0.000 1.236 40 L HN 0.180 nan 8.230 nan 0.000 0.415 41 S N 6.089 121.741 115.700 -0.080 0.000 2.473 41 S HA 0.760 5.231 4.470 0.000 0.000 0.307 41 S C -0.589 173.868 174.600 -0.239 0.000 1.094 41 S CA -0.392 57.759 58.200 -0.081 0.000 1.070 41 S CB 1.248 64.443 63.200 -0.008 0.000 1.019 41 S HN 0.524 nan 8.310 nan 0.000 0.480 42 I N 2.256 122.620 120.570 -0.344 0.000 2.478 42 I HA 0.322 4.492 4.170 0.000 0.000 0.287 42 I C -0.578 175.527 176.117 -0.018 0.000 1.042 42 I CA -0.419 60.730 61.300 -0.251 0.000 1.067 42 I CB 2.264 40.014 38.000 -0.416 0.000 1.233 42 I HN 0.426 nan 8.210 nan 0.000 0.431 43 T N 6.887 121.439 114.554 -0.004 0.000 2.788 43 T HA 0.521 4.871 4.350 0.000 0.000 0.296 43 T C 0.057 174.814 174.700 0.095 0.000 1.009 43 T CA -0.434 61.711 62.100 0.074 0.000 0.949 43 T CB 0.603 69.535 68.868 0.106 0.000 0.946 43 T HN 0.263 nan 8.240 nan 0.000 0.453 44 L N 2.278 123.560 121.223 0.098 0.000 2.439 44 L HA 0.308 4.648 4.340 0.000 0.000 0.261 44 L C 0.886 177.819 176.870 0.106 0.000 1.153 44 L CA -0.408 54.487 54.840 0.091 0.000 0.808 44 L CB 0.189 42.293 42.059 0.075 0.000 1.126 44 L HN 0.703 nan 8.230 nan 0.000 0.460 45 D N -0.117 120.337 120.400 0.090 0.000 2.735 45 D HA -0.298 4.342 4.640 0.000 0.000 0.235 45 D C 0.305 176.656 176.300 0.086 0.000 1.175 45 D CA 0.774 54.817 54.000 0.071 0.000 0.683 45 D CB -0.580 40.244 40.800 0.039 0.000 1.008 45 D HN 0.512 nan 8.370 nan 0.000 0.416 46 Y N 0.593 120.896 120.300 0.005 0.000 2.201 46 Y HA 0.313 4.864 4.550 0.000 0.000 0.292 46 Y C 1.411 177.309 175.900 -0.004 0.000 1.119 46 Y CA 1.120 59.221 58.100 0.003 0.000 1.127 46 Y CB -0.011 38.450 38.460 0.002 0.000 1.019 46 Y HN 0.270 nan 8.280 nan 0.000 0.514 47 A N 1.751 124.633 122.820 0.102 0.000 2.350 47 A HA 0.198 4.518 4.320 0.000 0.000 0.293 47 A C 0.971 178.539 177.584 -0.028 0.000 1.231 47 A CA -0.524 51.515 52.037 0.004 0.000 0.883 47 A CB 0.199 19.226 19.000 0.044 0.000 1.133 47 A HN 0.372 nan 8.150 nan 0.000 0.533 48 K N 2.247 122.605 120.400 -0.070 0.000 2.155 48 K HA -0.058 4.262 4.320 0.000 0.000 0.203 48 K C 1.114 177.703 176.600 -0.018 0.000 1.052 48 K CA 1.348 57.607 56.287 -0.047 0.000 0.948 48 K CB -0.013 32.448 32.500 -0.064 0.000 0.728 48 K HN 0.695 nan 8.250 nan 0.000 0.448 49 K N 0.658 121.043 120.400 -0.024 0.000 2.487 49 K HA 0.123 4.443 4.320 0.000 0.000 0.192 49 K C 0.349 176.950 176.600 0.002 0.000 1.027 49 K CA -0.188 56.091 56.287 -0.014 0.000 1.054 49 K CB 0.349 32.833 32.500 -0.028 0.000 0.824 49 K HN 0.066 nan 8.250 nan 0.000 0.510 50 A N 0.582 123.407 122.820 0.008 0.000 2.304 50 A HA 0.108 4.428 4.320 0.000 0.000 0.271 50 A C 0.143 177.757 177.584 0.051 0.000 1.091 50 A CA -0.414 51.638 52.037 0.024 0.000 0.812 50 A CB 0.443 19.454 19.000 0.020 0.000 1.056 50 A HN 0.090 nan 8.150 nan 0.000 0.489 51 D N 0.010 120.446 120.400 0.060 0.000 2.149 51 D HA 0.240 4.880 4.640 0.000 0.000 0.201 51 D C 0.878 177.175 176.300 -0.006 0.000 0.972 51 D CA 2.069 56.102 54.000 0.054 0.000 0.835 51 D CB 0.086 40.905 40.800 0.032 0.000 0.966 51 D HN 0.724 nan 8.370 nan 0.000 0.476 52 G N -1.145 107.656 108.800 0.001 0.000 2.719 52 G HA2 0.560 4.520 3.960 0.000 0.000 0.298 52 G HA3 0.560 4.520 3.960 0.000 0.000 0.298 52 G C -1.166 173.752 174.900 0.030 0.000 1.411 52 G CA -0.530 44.573 45.100 0.004 0.000 0.991 52 G HN 0.069 nan 8.290 nan 0.000 0.509 53 S N -0.852 114.875 115.700 0.046 0.000 2.579 53 S HA 0.916 5.386 4.470 0.000 0.000 0.272 53 S C -0.663 173.983 174.600 0.076 0.000 1.141 53 S CA -0.513 57.725 58.200 0.064 0.000 0.843 53 S CB 2.097 65.346 63.200 0.082 0.000 1.122 53 S HN 2.171 nan 8.310 nan 0.000 0.468 54 A N 0.977 123.838 122.820 0.067 0.000 2.437 54 A HA 0.693 5.013 4.320 0.000 0.000 0.293 54 A C -1.542 176.038 177.584 -0.005 0.000 1.038 54 A CA -0.566 51.497 52.037 0.043 0.000 0.708 54 A CB 1.250 20.265 19.000 0.025 0.000 1.251 54 A HN 1.069 nan 8.150 nan 0.000 0.409 55 L N 3.638 124.827 121.223 -0.056 0.000 2.262 55 L HA 0.668 5.008 4.340 0.000 0.000 0.288 55 L C -0.967 175.815 176.870 -0.147 0.000 1.035 55 L CA -0.148 54.578 54.840 -0.190 0.000 0.820 55 L CB 1.225 42.983 42.059 -0.502 0.000 1.204 55 L HN 0.429 nan 8.230 nan 0.000 0.424 56 V N 5.520 125.361 119.914 -0.122 0.000 2.398 56 V HA 0.457 4.577 4.120 0.000 0.000 0.286 56 V C -0.151 175.885 176.094 -0.098 0.000 1.026 56 V CA -0.746 61.485 62.300 -0.115 0.000 0.868 56 V CB 1.615 33.382 31.823 -0.094 0.000 0.982 56 V HN 0.634 nan 8.190 nan 0.000 0.443 57 K N 4.597 124.941 120.400 -0.092 0.000 2.449 57 K HA 0.522 4.842 4.320 0.000 0.000 0.257 57 K C -1.192 175.385 176.600 -0.038 0.000 0.989 57 K CA -0.651 55.602 56.287 -0.057 0.000 0.916 57 K CB 1.631 34.105 32.500 -0.045 0.000 1.136 57 K HN 0.423 nan 8.250 nan 0.000 0.439 58 L N 3.639 124.851 121.223 -0.019 0.000 2.283 58 L HA 0.412 4.752 4.340 0.000 0.000 0.281 58 L C 0.606 177.490 176.870 0.023 0.000 1.033 58 L CA 0.806 55.658 54.840 0.020 0.000 0.848 58 L CB 0.288 42.375 42.059 0.046 0.000 1.226 58 L HN 0.876 nan 8.230 nan 0.000 0.429 59 G N 3.628 112.446 108.800 0.031 0.000 2.591 59 G HA2 -0.430 3.530 3.960 0.000 0.000 0.298 59 G HA3 -0.430 3.530 3.960 0.000 0.000 0.298 59 G C 0.700 175.608 174.900 0.013 0.000 1.195 59 G CA 0.704 45.817 45.100 0.023 0.000 0.989 59 G HN 1.107 nan 8.290 nan 0.000 0.551 60 T N -1.564 112.998 114.554 0.013 0.000 3.107 60 T HA 0.400 4.750 4.350 0.000 0.000 0.249 60 T C 1.095 175.804 174.700 0.015 0.000 1.096 60 T CA 1.409 63.520 62.100 0.018 0.000 1.012 60 T CB -0.094 68.792 68.868 0.030 0.000 0.977 60 T HN 0.824 nan 8.240 nan 0.000 0.527 61 T N 3.371 117.920 114.554 -0.008 0.000 2.901 61 T HA 0.458 4.808 4.350 0.000 0.000 0.301 61 T C -0.240 174.442 174.700 -0.029 0.000 1.012 61 T CA 0.059 62.138 62.100 -0.035 0.000 1.135 61 T CB 0.486 69.302 68.868 -0.085 0.000 0.936 61 T HN 0.297 nan 8.240 nan 0.000 0.539 62 M N 3.189 122.774 119.600 -0.024 0.000 2.259 62 M HA 0.484 4.964 4.480 0.000 0.000 0.304 62 M C -1.302 174.979 176.300 -0.031 0.000 1.019 62 M CA -0.852 54.428 55.300 -0.034 0.000 0.922 62 M CB 2.263 34.846 32.600 -0.029 0.000 1.600 62 M HN 0.293 nan 8.290 nan 0.000 0.433 63 V N 4.038 123.927 119.914 -0.042 0.000 2.588 63 V HA 0.540 4.660 4.120 0.000 0.000 0.304 63 V C -1.171 174.907 176.094 -0.027 0.000 1.042 63 V CA -0.802 61.487 62.300 -0.019 0.000 0.877 63 V CB 2.343 34.155 31.823 -0.018 0.000 0.996 63 V HN 0.696 nan 8.190 nan 0.000 0.425 64 L N 4.504 125.736 121.223 0.015 0.000 2.319 64 L HA 0.917 5.257 4.340 0.000 0.000 0.281 64 L C 0.079 176.982 176.870 0.055 0.000 1.005 64 L CA -0.111 54.733 54.840 0.006 0.000 0.828 64 L CB 1.131 43.188 42.059 -0.004 0.000 1.227 64 L HN 0.804 nan 8.230 nan 0.000 0.415 65 A N 3.368 126.213 122.820 0.043 0.000 2.324 65 A HA 0.939 5.259 4.320 0.000 0.000 0.330 65 A C -0.136 177.477 177.584 0.048 0.000 1.165 65 A CA 0.028 52.101 52.037 0.061 0.000 0.813 65 A CB 1.267 20.302 19.000 0.059 0.000 1.197 65 A HN 0.913 nan 8.150 nan 0.000 0.484 66 G N 0.400 109.228 108.800 0.046 0.000 2.701 66 G HA2 0.595 4.556 3.960 0.000 0.000 0.300 66 G HA3 0.595 4.556 3.960 0.000 0.000 0.300 66 G C -0.471 174.463 174.900 0.057 0.000 1.410 66 G CA 0.074 45.195 45.100 0.036 0.000 1.014 66 G HN 1.128 nan 8.290 nan 0.000 0.509 67 T N -1.217 113.370 114.554 0.055 0.000 2.929 67 T HA 0.793 5.143 4.350 0.000 0.000 0.284 67 T C -0.489 174.264 174.700 0.087 0.000 1.014 67 T CA -0.826 61.320 62.100 0.076 0.000 1.051 67 T CB 2.338 71.227 68.868 0.035 0.000 1.028 67 T HN 0.427 nan 8.240 nan 0.000 0.485 68 K N 1.213 121.706 120.400 0.155 0.000 2.581 68 K HA 0.599 4.919 4.320 0.000 0.000 0.249 68 K C -1.786 174.983 176.600 0.280 0.000 0.966 68 K CA -0.648 55.740 56.287 0.168 0.000 0.811 68 K CB 1.236 33.801 32.500 0.109 0.000 1.223 68 K HN 0.452 nan 8.250 nan 0.000 0.438 69 L N 2.558 123.912 121.223 0.218 0.000 2.325 69 L HA 0.567 4.907 4.340 0.000 0.000 0.279 69 L C -0.262 176.883 176.870 0.458 0.000 1.054 69 L CA 0.005 55.007 54.840 0.269 0.000 0.804 69 L CB 1.405 43.427 42.059 -0.062 0.000 1.200 69 L HN 0.660 nan 8.230 nan 0.000 0.436 70 E N 2.280 122.825 120.200 0.573 0.000 2.383 70 E HA 0.497 4.848 4.350 0.000 0.000 0.275 70 E C -1.312 175.490 176.600 0.337 0.000 0.918 70 E CA -0.713 55.964 56.400 0.462 0.000 0.764 70 E CB 2.660 32.625 29.700 0.443 0.000 1.252 70 E HN 0.348 nan 8.360 nan 0.000 0.449 71 I N 2.266 122.884 120.570 0.079 0.000 2.315 71 I HA 0.282 4.452 4.170 0.000 0.000 0.291 71 I C -0.411 175.653 176.117 -0.088 0.000 1.006 71 I CA -0.114 61.080 61.300 -0.177 0.000 1.265 71 I CB 0.750 38.528 38.000 -0.369 0.000 1.387 71 I HN 0.235 nan 8.210 nan 0.000 0.475 72 D N 4.596 124.930 120.400 -0.110 0.000 2.581 72 D HA 0.335 4.975 4.640 0.000 0.000 0.232 72 D C -0.138 176.076 176.300 -0.142 0.000 1.143 72 D CA -0.566 53.373 54.000 -0.103 0.000 0.881 72 D CB 1.841 42.577 40.800 -0.107 0.000 1.500 72 D HN 0.395 nan 8.370 nan 0.000 0.458 73 K N 1.557 121.879 120.400 -0.131 0.000 2.412 73 K HA 0.346 4.666 4.320 0.000 0.000 0.281 73 K C -2.281 174.202 176.600 -0.194 0.000 1.027 73 K CA -0.989 55.219 56.287 -0.131 0.000 0.989 73 K CB -0.705 31.738 32.500 -0.096 0.000 0.935 73 K HN 0.256 nan 8.250 nan 0.000 0.475 74 P HA 0.115 nan 4.420 nan 0.000 0.274 74 P C -0.758 176.436 177.300 -0.177 0.000 1.237 74 P CA -0.401 62.581 63.100 -0.195 0.000 0.793 74 P CB 0.146 31.803 31.700 -0.072 0.000 0.977 75 Y N -0.763 119.522 120.300 -0.024 0.000 2.712 75 Y HA 0.068 4.618 4.550 0.000 0.000 0.333 75 Y C 2.409 178.300 175.900 -0.015 0.000 1.225 75 Y CA 1.125 59.213 58.100 -0.019 0.000 1.499 75 Y CB -0.822 37.624 38.460 -0.023 0.000 1.288 75 Y HN 0.539 nan 8.280 nan 0.000 0.575 76 E N 2.046 122.329 120.200 0.138 0.000 2.219 76 E HA -0.231 4.119 4.350 0.000 0.000 0.198 76 E C 1.726 178.368 176.600 0.071 0.000 0.998 76 E CA 1.751 58.195 56.400 0.074 0.000 0.818 76 E CB -1.308 28.424 29.700 0.054 0.000 0.741 76 E HN 0.894 nan 8.360 nan 0.000 0.477 77 D N 0.346 120.801 120.400 0.092 0.000 2.097 77 D HA -0.053 4.587 4.640 0.000 0.000 0.197 77 D C 1.890 178.221 176.300 0.052 0.000 0.984 77 D CA 1.857 55.888 54.000 0.051 0.000 0.826 77 D CB -0.537 40.271 40.800 0.013 0.000 0.973 77 D HN 0.723 nan 8.370 nan 0.000 0.460 78 T N -2.119 112.491 114.554 0.093 0.000 3.332 78 T HA 0.520 4.870 4.350 0.000 0.000 0.385 78 T C -2.511 172.234 174.700 0.077 0.000 1.695 78 T CA -1.192 60.954 62.100 0.078 0.000 1.397 78 T CB 1.507 70.424 68.868 0.083 0.000 1.100 78 T HN 0.015 nan 8.240 nan 0.000 0.669 79 P HA 0.140 nan 4.420 nan 0.000 0.241 79 P C 0.539 177.846 177.300 0.011 0.000 1.191 79 P CA 0.324 63.438 63.100 0.023 0.000 0.771 79 P CB 0.154 31.863 31.700 0.014 0.000 0.929 80 N N -0.043 118.668 118.700 0.018 0.000 2.467 80 N HA 0.169 4.909 4.740 0.000 0.000 0.278 80 N C -0.410 175.111 175.510 0.017 0.000 1.306 80 N CA 0.095 53.151 53.050 0.011 0.000 0.905 80 N CB 0.385 38.878 38.487 0.009 0.000 1.236 80 N HN 0.226 nan 8.380 nan 0.000 0.509 81 Q N -0.876 118.939 119.800 0.025 0.000 2.345 81 Q HA 0.481 4.821 4.340 0.000 0.000 0.275 81 Q C -0.073 175.947 176.000 0.034 0.000 1.063 81 Q CA -0.942 54.881 55.803 0.034 0.000 0.819 81 Q CB 2.360 31.127 28.738 0.049 0.000 1.356 81 Q HN 0.208 nan 8.270 nan 0.000 0.418 82 G N 1.614 110.438 108.800 0.040 0.000 2.606 82 G HA2 0.214 4.174 3.960 0.000 0.000 0.252 82 G HA3 0.214 4.174 3.960 0.000 0.000 0.252 82 G C -0.317 174.609 174.900 0.044 0.000 1.206 82 G CA -0.319 44.810 45.100 0.048 0.000 0.861 82 G HN 0.498 nan 8.290 nan 0.000 0.561 83 N N -0.635 118.075 118.700 0.016 0.000 2.405 83 N HA 0.433 5.173 4.740 0.000 0.000 0.299 83 N C -1.177 174.300 175.510 -0.055 0.000 1.075 83 N CA -0.549 52.517 53.050 0.027 0.000 0.884 83 N CB 2.439 40.917 38.487 -0.015 0.000 1.194 83 N HN 0.331 nan 8.380 nan 0.000 0.491 84 L N 1.887 123.080 121.223 -0.049 0.000 2.333 84 L HA 0.607 4.947 4.340 0.000 0.000 0.280 84 L C -1.242 175.550 176.870 -0.130 0.000 1.004 84 L CA -0.405 54.380 54.840 -0.093 0.000 0.820 84 L CB 0.912 42.944 42.059 -0.046 0.000 1.247 84 L HN 0.485 nan 8.230 nan 0.000 0.416 85 I N 6.133 126.581 120.570 -0.202 0.000 2.420 85 I HA 0.339 4.509 4.170 0.000 0.000 0.282 85 I C -0.731 175.389 176.117 0.005 0.000 1.019 85 I CA -0.716 60.487 61.300 -0.161 0.000 1.130 85 I CB 1.711 39.455 38.000 -0.428 0.000 1.262 85 I HN 0.236 nan 8.210 nan 0.000 0.454 86 V N 5.254 125.186 119.914 0.030 0.000 2.461 86 V HA 0.330 4.451 4.120 0.000 0.000 0.275 86 V C -0.103 176.052 176.094 0.101 0.000 1.047 86 V CA -0.394 61.949 62.300 0.071 0.000 0.955 86 V CB 1.265 33.114 31.823 0.044 0.000 0.988 86 V HN 0.759 nan 8.190 nan 0.000 0.471 87 N N 3.815 122.598 118.700 0.139 0.000 2.295 87 N HA 0.639 5.379 4.740 0.000 0.000 0.293 87 N C -1.501 174.080 175.510 0.119 0.000 1.040 87 N CA -0.376 52.758 53.050 0.141 0.000 0.840 87 N CB 2.199 40.811 38.487 0.208 0.000 1.468 87 N HN 0.363 nan 8.380 nan 0.000 0.478 88 V N 2.008 121.954 119.914 0.053 0.000 2.769 88 V HA 0.541 4.661 4.120 0.000 0.000 0.312 88 V C -0.700 175.320 176.094 -0.123 0.000 1.061 88 V CA -0.639 61.660 62.300 -0.002 0.000 0.931 88 V CB 1.851 33.675 31.823 0.002 0.000 1.010 88 V HN 0.740 nan 8.190 nan 0.000 0.433 89 E N 2.850 122.892 120.200 -0.263 0.000 2.283 89 E HA 0.479 4.829 4.350 0.000 0.000 0.258 89 E C -1.382 174.987 176.600 -0.385 0.000 0.893 89 E CA -0.494 55.642 56.400 -0.439 0.000 0.798 89 E CB 1.555 30.703 29.700 -0.920 0.000 1.242 89 E HN 0.595 nan 8.360 nan 0.000 0.414 90 L N 5.690 126.702 121.223 -0.351 0.000 2.385 90 L HA 0.234 4.574 4.340 0.000 0.000 0.285 90 L C -0.263 176.235 176.870 -0.621 0.000 1.125 90 L CA -0.156 54.367 54.840 -0.528 0.000 0.890 90 L CB -0.074 41.579 42.059 -0.677 0.000 1.251 90 L HN 0.439 nan 8.230 nan 0.000 0.445 91 L N 5.932 126.892 121.223 -0.438 0.000 2.462 91 L HA 0.095 4.435 4.340 0.000 0.000 0.272 91 L C -1.157 175.526 176.870 -0.312 0.000 1.166 91 L CA -1.566 53.099 54.840 -0.292 0.000 0.880 91 L CB 0.414 42.399 42.059 -0.124 0.000 1.142 91 L HN 0.354 nan 8.230 nan 0.000 0.473 92 P HA -0.127 nan 4.420 nan 0.000 0.234 92 P C 1.199 178.577 177.300 0.131 0.000 1.162 92 P CA 0.654 63.824 63.100 0.117 0.000 0.759 92 P CB 0.110 31.875 31.700 0.108 0.000 0.813 93 L N -1.727 119.534 121.223 0.062 0.000 2.549 93 L HA -0.053 4.287 4.340 0.000 0.000 0.229 93 L C 2.204 179.161 176.870 0.146 0.000 1.158 93 L CA 1.070 55.962 54.840 0.087 0.000 0.842 93 L CB -1.307 40.790 42.059 0.063 0.000 0.952 93 L HN -0.020 nan 8.230 nan 0.000 0.452 94 A N -0.577 122.374 122.820 0.218 0.000 1.844 94 A HA 0.121 4.441 4.320 0.000 0.000 0.212 94 A C 0.636 178.532 177.584 0.520 0.000 1.221 94 A CA 1.079 53.346 52.037 0.383 0.000 0.607 94 A CB -0.190 19.094 19.000 0.473 0.000 0.878 94 A HN 0.385 nan 8.150 nan 0.000 0.451 95 Y N -4.800 115.734 120.300 0.391 0.000 2.597 95 Y HA 0.613 5.163 4.550 0.000 0.000 0.340 95 Y C 0.566 176.467 175.900 0.002 0.000 1.097 95 Y CA -0.001 58.166 58.100 0.112 0.000 1.037 95 Y CB 0.586 39.042 38.460 -0.006 0.000 1.305 95 Y HN 0.149 nan 8.280 nan 0.000 0.463 96 E N 0.308 120.423 120.200 -0.141 0.000 2.492 96 E HA 0.062 4.412 4.350 0.000 0.000 0.204 96 E C 0.323 176.702 176.600 -0.368 0.000 1.073 96 E CA 1.305 57.595 56.400 -0.182 0.000 0.887 96 E CB -1.127 28.543 29.700 -0.050 0.000 0.813 96 E HN 0.744 nan 8.360 nan 0.000 0.562 97 T N -2.894 111.154 114.554 -0.842 0.000 2.930 97 T HA 0.694 5.044 4.350 0.000 0.000 0.313 97 T C -0.683 173.431 174.700 -0.976 0.000 1.019 97 T CA -0.703 60.951 62.100 -0.743 0.000 1.004 97 T CB -0.102 68.411 68.868 -0.592 0.000 0.987 97 T HN 0.183 nan 8.240 nan 0.000 0.456 98 F N -0.331 119.432 119.950 -0.311 0.000 2.693 98 F HA 0.589 5.116 4.527 0.000 0.000 0.309 98 F C 0.185 175.913 175.800 -0.121 0.000 1.129 98 F CA -1.103 56.772 58.000 -0.207 0.000 0.948 98 F CB 1.449 40.343 39.000 -0.176 0.000 1.315 98 F HN 0.683 nan 8.300 nan 0.000 0.447 99 E N 1.650 121.986 120.200 0.228 0.000 2.194 99 E HA 0.514 4.864 4.350 0.000 0.000 0.284 99 E C -2.917 173.703 176.600 0.034 0.000 1.035 99 E CA -1.915 54.537 56.400 0.086 0.000 0.836 99 E CB 0.308 30.047 29.700 0.065 0.000 1.070 99 E HN 0.189 nan 8.360 nan 0.000 0.401 100 P HA 0.644 nan 4.420 nan 0.000 0.295 100 P C -0.033 177.264 177.300 -0.005 0.000 1.354 100 P CA 0.039 63.136 63.100 -0.005 0.000 0.814 100 P CB 1.196 32.898 31.700 0.005 0.000 0.935 101 G N 3.629 112.419 108.800 -0.016 0.000 2.326 101 G HA2 0.140 4.100 3.960 0.000 0.000 0.478 101 G HA3 0.140 4.100 3.960 0.000 0.000 0.478 101 G C -3.262 171.628 174.900 -0.017 0.000 1.551 101 G CA -1.017 44.077 45.100 -0.009 0.000 0.946 101 G HN 0.275 nan 8.290 nan 0.000 0.671 102 P HA 0.194 nan 4.420 nan 0.000 0.261 102 P C -1.965 175.326 177.300 -0.014 0.000 1.158 102 P CA -0.095 62.999 63.100 -0.010 0.000 0.758 102 P CB -0.196 31.508 31.700 0.008 0.000 0.763 103 P HA -0.159 nan 4.420 nan 0.000 0.258 103 P C 0.109 177.408 177.300 -0.001 0.000 1.128 103 P CA 0.812 63.894 63.100 -0.030 0.000 0.760 103 P CB 0.258 31.943 31.700 -0.026 0.000 0.715 104 D N 1.700 122.106 120.400 0.009 0.000 2.478 104 D HA 0.045 4.685 4.640 0.000 0.000 0.274 104 D C 1.098 177.419 176.300 0.034 0.000 1.234 104 D CA -0.530 53.486 54.000 0.028 0.000 1.069 104 D CB 0.332 41.161 40.800 0.048 0.000 1.113 104 D HN 0.419 nan 8.370 nan 0.000 0.571 105 E N -0.597 119.626 120.200 0.039 0.000 2.114 105 E HA -0.282 4.068 4.350 0.000 0.000 0.199 105 E C 1.466 178.095 176.600 0.049 0.000 1.008 105 E CA 1.511 57.935 56.400 0.039 0.000 0.810 105 E CB 0.024 29.747 29.700 0.037 0.000 0.739 105 E HN 0.319 nan 8.360 nan 0.000 0.456 106 N N -0.262 118.482 118.700 0.073 0.000 2.171 106 N HA -0.088 4.652 4.740 0.000 0.000 0.184 106 N C 1.487 177.042 175.510 0.076 0.000 1.021 106 N CA 1.325 54.432 53.050 0.096 0.000 0.854 106 N CB -0.316 38.270 38.487 0.165 0.000 0.994 106 N HN 0.232 nan 8.380 nan 0.000 0.426 107 A N 0.592 123.443 122.820 0.053 0.000 1.970 107 A HA 0.098 4.418 4.320 0.000 0.000 0.216 107 A C 2.289 179.883 177.584 0.016 0.000 1.170 107 A CA 0.415 52.464 52.037 0.019 0.000 0.645 107 A CB -0.389 18.596 19.000 -0.026 0.000 0.816 107 A HN 0.160 nan 8.150 nan 0.000 0.447 108 I N -0.547 120.036 120.570 0.021 0.000 2.179 108 I HA -0.235 3.935 4.170 0.000 0.000 0.242 108 I C 2.583 178.713 176.117 0.021 0.000 1.088 108 I CA 1.589 62.902 61.300 0.021 0.000 1.357 108 I CB -0.194 37.818 38.000 0.021 0.000 1.051 108 I HN 0.471 nan 8.210 nan 0.000 0.409 109 E N 1.124 121.339 120.200 0.024 0.000 2.085 109 E HA -0.240 4.110 4.350 0.000 0.000 0.194 109 E C 2.378 178.989 176.600 0.018 0.000 0.994 109 E CA 1.349 57.761 56.400 0.020 0.000 0.801 109 E CB -0.042 29.673 29.700 0.025 0.000 0.743 109 E HN 0.440 nan 8.360 nan 0.000 0.453 110 L N 0.377 121.616 121.223 0.026 0.000 2.012 110 L HA -0.222 4.118 4.340 0.000 0.000 0.210 110 L C 2.702 179.583 176.870 0.019 0.000 1.073 110 L CA 1.346 56.200 54.840 0.022 0.000 0.748 110 L CB -0.497 41.577 42.059 0.026 0.000 0.891 110 L HN 0.176 nan 8.230 nan 0.000 0.431 111 A N 0.145 122.978 122.820 0.022 0.000 1.865 111 A HA -0.244 4.076 4.320 0.000 0.000 0.217 111 A C 2.361 179.956 177.584 0.019 0.000 1.191 111 A CA 1.875 53.928 52.037 0.027 0.000 0.623 111 A CB -0.574 18.446 19.000 0.034 0.000 0.826 111 A HN 0.355 nan 8.150 nan 0.000 0.444 112 R N -0.836 119.671 120.500 0.012 0.000 2.096 112 R HA -0.059 4.281 4.340 0.000 0.000 0.235 112 R C 2.008 178.307 176.300 -0.001 0.000 1.127 112 R CA 1.315 57.416 56.100 0.003 0.000 0.968 112 R CB -0.569 29.731 30.300 -0.001 0.000 0.861 112 R HN 0.401 nan 8.270 nan 0.000 0.440 113 V N 0.493 120.406 119.914 -0.001 0.000 2.358 113 V HA -0.199 3.921 4.120 0.000 0.000 0.246 113 V C 2.318 178.412 176.094 -0.001 0.000 1.047 113 V CA 1.513 63.808 62.300 -0.009 0.000 1.035 113 V CB -0.216 31.599 31.823 -0.013 0.000 0.658 113 V HN 0.114 nan 8.190 nan 0.000 0.452 114 V N 0.306 120.226 119.914 0.009 0.000 2.295 114 V HA -0.285 3.835 4.120 0.000 0.000 0.246 114 V C 2.417 178.521 176.094 0.018 0.000 1.049 114 V CA 2.339 64.650 62.300 0.019 0.000 1.024 114 V CB -0.675 31.165 31.823 0.027 0.000 0.648 114 V HN 0.701 nan 8.190 nan 0.000 0.447 115 D N 0.171 120.579 120.400 0.013 0.000 2.127 115 D HA -0.260 4.380 4.640 0.000 0.000 0.190 115 D C 2.325 178.627 176.300 0.003 0.000 1.000 115 D CA 1.807 55.811 54.000 0.007 0.000 0.839 115 D CB -0.035 40.765 40.800 0.000 0.000 0.955 115 D HN 0.355 nan 8.370 nan 0.000 0.446 116 R N -0.128 120.371 120.500 -0.001 0.000 2.148 116 R HA -0.065 4.275 4.340 0.000 0.000 0.227 116 R C 2.442 178.745 176.300 0.004 0.000 1.103 116 R CA 1.322 57.419 56.100 -0.004 0.000 0.983 116 R CB -0.029 30.263 30.300 -0.013 0.000 0.874 116 R HN 0.249 nan 8.270 nan 0.000 0.451 117 S N -0.288 115.418 115.700 0.010 0.000 2.528 117 S HA 0.087 4.557 4.470 0.000 0.000 0.219 117 S C 1.806 176.436 174.600 0.049 0.000 0.985 117 S CA 0.136 58.350 58.200 0.024 0.000 0.914 117 S CB 0.062 63.272 63.200 0.016 0.000 0.776 117 S HN 0.169 nan 8.310 nan 0.000 0.526 118 L N 0.626 121.872 121.223 0.039 0.000 2.168 118 L HA 0.246 4.586 4.340 0.000 0.000 0.203 118 L C 2.982 179.866 176.870 0.025 0.000 1.078 118 L CA 0.778 55.642 54.840 0.040 0.000 0.780 118 L CB -0.305 41.770 42.059 0.027 0.000 0.939 118 L HN 0.262 nan 8.230 nan 0.000 0.451 119 R N 0.321 120.829 120.500 0.013 0.000 2.062 119 R HA -0.121 4.219 4.340 0.000 0.000 0.226 119 R C 1.634 177.941 176.300 0.012 0.000 1.125 119 R CA 1.578 57.679 56.100 0.003 0.000 0.966 119 R CB 0.039 30.335 30.300 -0.007 0.000 0.861 119 R HN 0.247 nan 8.270 nan 0.000 0.433 120 D N -0.089 120.323 120.400 0.019 0.000 2.277 120 D HA -0.084 4.556 4.640 0.000 0.000 0.208 120 D C 1.726 178.057 176.300 0.053 0.000 0.962 120 D CA 1.334 55.349 54.000 0.025 0.000 0.865 120 D CB 0.135 40.944 40.800 0.015 0.000 0.939 120 D HN 0.316 nan 8.370 nan 0.000 0.510 121 S N 0.292 116.039 115.700 0.079 0.000 2.527 121 S HA -0.033 4.437 4.470 0.000 0.000 0.222 121 S C 0.849 175.550 174.600 0.167 0.000 0.985 121 S CA -0.136 58.158 58.200 0.156 0.000 0.921 121 S CB -0.178 63.151 63.200 0.215 0.000 0.772 121 S HN 0.125 nan 8.310 nan 0.000 0.529 122 K N 0.515 120.951 120.400 0.060 0.000 3.071 122 K HA -0.232 4.088 4.320 0.000 0.000 0.262 122 K C 1.086 177.589 176.600 -0.162 0.000 0.977 122 K CA 0.420 56.694 56.287 -0.022 0.000 0.721 122 K CB -2.236 30.260 32.500 -0.006 0.000 1.293 122 K HN 0.572 nan 8.250 nan 0.000 0.475 123 A N 0.369 123.121 122.820 -0.114 0.000 1.933 123 A HA -0.052 4.268 4.320 0.000 0.000 0.218 123 A C 0.989 178.429 177.584 -0.240 0.000 1.175 123 A CA 1.044 52.929 52.037 -0.254 0.000 0.628 123 A CB 0.091 19.128 19.000 0.061 0.000 0.814 123 A HN 0.350 nan 8.150 nan 0.000 0.444 124 L N 0.249 121.389 121.223 -0.138 0.000 2.305 124 L HA 0.479 4.819 4.340 0.000 0.000 0.284 124 L C -1.193 175.611 176.870 -0.110 0.000 1.013 124 L CA -0.685 54.073 54.840 -0.135 0.000 0.819 124 L CB 1.427 43.428 42.059 -0.097 0.000 1.227 124 L HN 0.070 nan 8.230 nan 0.000 0.417 125 D N 4.454 124.783 120.400 -0.119 0.000 2.393 125 D HA 0.155 4.795 4.640 0.000 0.000 0.232 125 D C 1.055 177.326 176.300 -0.048 0.000 1.192 125 D CA 0.140 54.092 54.000 -0.081 0.000 0.882 125 D CB 0.742 41.491 40.800 -0.084 0.000 1.038 125 D HN 0.648 nan 8.370 nan 0.000 0.499 126 L N 2.433 123.639 121.223 -0.028 0.000 2.291 126 L HA -0.101 4.240 4.340 0.000 0.000 0.214 126 L C 2.377 179.253 176.870 0.010 0.000 1.120 126 L CA 1.098 55.936 54.840 -0.005 0.000 0.799 126 L CB -0.403 41.658 42.059 0.003 0.000 0.925 126 L HN 0.444 nan 8.230 nan 0.000 0.446 127 T N -3.651 110.904 114.554 0.002 0.000 3.035 127 T HA -0.118 4.232 4.350 0.000 0.000 0.268 127 T C 1.540 176.247 174.700 0.012 0.000 1.109 127 T CA 0.613 62.718 62.100 0.008 0.000 1.119 127 T CB -0.127 68.743 68.868 0.003 0.000 0.900 127 T HN 0.247 nan 8.240 nan 0.000 0.503 128 K N 0.505 120.909 120.400 0.007 0.000 2.437 128 K HA 0.362 4.682 4.320 0.000 0.000 0.198 128 K C 0.656 177.285 176.600 0.049 0.000 1.024 128 K CA -0.050 56.245 56.287 0.014 0.000 1.148 128 K CB 0.086 32.578 32.500 -0.013 0.000 0.860 128 K HN 0.374 nan 8.250 nan 0.000 0.515 129 L N 0.981 122.249 121.223 0.074 0.000 2.857 129 L HA 0.153 4.493 4.340 0.000 0.000 0.249 129 L C -0.228 176.742 176.870 0.167 0.000 1.172 129 L CA -0.268 54.676 54.840 0.174 0.000 0.980 129 L CB 0.982 43.134 42.059 0.155 0.000 1.299 129 L HN -0.157 nan 8.230 nan 0.000 0.535 130 V N 0.753 120.713 119.914 0.077 0.000 2.461 130 V HA 0.172 4.292 4.120 0.000 0.000 0.275 130 V C 1.094 177.185 176.094 -0.005 0.000 1.047 130 V CA -0.002 62.308 62.300 0.016 0.000 0.955 130 V CB 1.542 33.368 31.823 0.004 0.000 0.988 130 V HN 0.184 nan 8.190 nan 0.000 0.471 131 I N 2.977 123.496 120.570 -0.085 0.000 3.284 131 I HA 0.229 4.399 4.170 0.000 0.000 0.231 131 I C 1.395 177.468 176.117 -0.074 0.000 1.041 131 I CA 0.714 61.950 61.300 -0.107 0.000 1.478 131 I CB -0.207 37.648 38.000 -0.242 0.000 1.340 131 I HN 0.667 nan 8.210 nan 0.000 0.449 132 E N 3.069 123.214 120.200 -0.092 0.000 2.081 132 E HA 0.366 4.716 4.350 0.000 0.000 0.281 132 E C -2.544 174.023 176.600 -0.055 0.000 0.986 132 E CA -2.305 54.056 56.400 -0.064 0.000 0.796 132 E CB -0.497 29.164 29.700 -0.066 0.000 1.085 132 E HN 0.118 nan 8.360 nan 0.000 0.398 133 P HA 0.129 nan 4.420 nan 0.000 0.262 133 P C 1.304 178.585 177.300 -0.030 0.000 1.182 133 P CA 1.790 64.874 63.100 -0.028 0.000 0.761 133 P CB 1.081 32.771 31.700 -0.017 0.000 0.795 134 G N 1.531 110.313 108.800 -0.029 0.000 2.353 134 G HA2 -0.432 3.528 3.960 0.000 0.000 0.258 134 G HA3 -0.432 3.528 3.960 0.000 0.000 0.258 134 G C 1.274 176.150 174.900 -0.041 0.000 1.013 134 G CA 1.117 46.200 45.100 -0.028 0.000 0.622 134 G HN 0.801 nan 8.290 nan 0.000 0.535 135 K N -0.527 119.842 120.400 -0.051 0.000 2.141 135 K HA 0.696 5.016 4.320 0.000 0.000 0.202 135 K C 1.362 177.911 176.600 -0.085 0.000 1.045 135 K CA 2.106 58.356 56.287 -0.061 0.000 0.971 135 K CB -0.104 32.363 32.500 -0.055 0.000 0.795 135 K HN 2.090 nan 8.250 nan 0.000 0.459 136 S N -0.558 115.079 115.700 -0.105 0.000 2.566 136 S HA 0.602 5.072 4.470 0.000 0.000 0.273 136 S C -0.552 173.941 174.600 -0.178 0.000 1.157 136 S CA -0.125 57.985 58.200 -0.150 0.000 0.938 136 S CB 0.859 63.954 63.200 -0.175 0.000 1.087 136 S HN 1.092 nan 8.310 nan 0.000 0.474 137 V N -0.852 118.948 119.914 -0.191 0.000 3.141 137 V HA 0.804 4.924 4.120 0.000 0.000 0.312 137 V C -1.187 174.794 176.094 -0.189 0.000 1.157 137 V CA -1.546 60.655 62.300 -0.166 0.000 1.041 137 V CB 0.834 32.616 31.823 -0.069 0.000 1.071 137 V HN 0.980 nan 8.190 nan 0.000 0.441 138 W N 0.310 121.589 121.300 -0.035 0.000 2.272 138 W HA 0.608 5.268 4.660 0.000 0.000 0.318 138 W C 0.341 176.824 176.519 -0.061 0.000 1.255 138 W CA 0.052 57.382 57.345 -0.026 0.000 1.200 138 W CB 1.391 30.840 29.460 -0.019 0.000 1.170 138 W HN 0.609 nan 8.180 nan 0.000 0.549 139 T N 3.243 117.936 114.554 0.231 0.000 2.758 139 T HA 0.315 4.665 4.350 0.000 0.000 0.285 139 T C -0.509 174.195 174.700 0.007 0.000 0.981 139 T CA -0.607 61.493 62.100 0.001 0.000 0.965 139 T CB 0.791 69.573 68.868 -0.143 0.000 0.927 139 T HN 0.055 nan 8.240 nan 0.000 0.448 140 V N 4.677 124.537 119.914 -0.091 0.000 2.320 140 V HA 0.255 4.375 4.120 0.000 0.000 0.265 140 V C -0.595 175.442 176.094 -0.095 0.000 1.048 140 V CA -1.001 61.276 62.300 -0.038 0.000 0.865 140 V CB -0.027 31.773 31.823 -0.038 0.000 1.043 140 V HN 0.838 nan 8.190 nan 0.000 0.474 141 W N 5.592 126.925 121.300 0.055 0.000 2.388 141 W HA 0.518 5.178 4.660 0.000 0.000 0.308 141 W C -0.178 176.365 176.519 0.040 0.000 1.263 141 W CA -0.463 56.914 57.345 0.054 0.000 1.286 141 W CB 0.845 30.338 29.460 0.056 0.000 1.294 141 W HN 0.352 nan 8.180 nan 0.000 0.493 142 L N 5.547 126.907 121.223 0.229 0.000 2.272 142 L HA 0.436 4.776 4.340 0.000 0.000 0.289 142 L C -0.692 176.298 176.870 0.199 0.000 1.032 142 L CA -0.274 54.666 54.840 0.166 0.000 0.810 142 L CB 0.620 42.738 42.059 0.099 0.000 1.205 142 L HN 0.295 nan 8.230 nan 0.000 0.422 143 D N 5.058 125.566 120.400 0.180 0.000 2.471 143 D HA 0.330 4.970 4.640 0.000 0.000 0.245 143 D C -0.989 175.446 176.300 0.225 0.000 1.116 143 D CA -0.125 54.004 54.000 0.215 0.000 0.853 143 D CB 2.422 43.323 40.800 0.169 0.000 1.123 143 D HN 0.231 nan 8.370 nan 0.000 0.540 144 V N 3.540 123.616 119.914 0.270 0.000 2.357 144 V HA 0.243 4.364 4.120 0.000 0.000 0.284 144 V C -0.901 175.385 176.094 0.320 0.000 1.018 144 V CA -0.621 61.815 62.300 0.226 0.000 0.841 144 V CB 0.845 32.737 31.823 0.115 0.000 0.991 144 V HN 0.377 nan 8.190 nan 0.000 0.437 145 Y N 3.410 123.709 120.300 -0.001 0.000 2.328 145 Y HA 0.517 5.067 4.550 0.000 0.000 0.333 145 Y C 0.110 175.993 175.900 -0.028 0.000 0.958 145 Y CA -1.023 57.068 58.100 -0.015 0.000 1.167 145 Y CB 2.073 40.530 38.460 -0.005 0.000 1.151 145 Y HN 0.387 nan 8.280 nan 0.000 0.470 146 V N 6.298 126.209 119.914 -0.005 0.000 2.385 146 V HA 0.136 4.256 4.120 0.000 0.000 0.269 146 V C 0.758 176.855 176.094 0.005 0.000 1.043 146 V CA -0.027 62.263 62.300 -0.016 0.000 0.906 146 V CB 0.800 32.590 31.823 -0.056 0.000 0.995 146 V HN 0.814 nan 8.190 nan 0.000 0.467 147 L N 2.112 123.357 121.223 0.038 0.000 2.470 147 L HA 0.436 4.777 4.340 0.000 0.000 0.219 147 L C 0.223 177.145 176.870 0.088 0.000 1.071 147 L CA 0.532 55.407 54.840 0.058 0.000 0.850 147 L CB 0.334 42.421 42.059 0.047 0.000 1.040 147 L HN 0.545 nan 8.230 nan 0.000 0.475 148 D N -0.977 119.479 120.400 0.094 0.000 2.736 148 D HA 0.187 4.827 4.640 0.000 0.000 0.243 148 D C -1.587 174.813 176.300 0.167 0.000 1.304 148 D CA -0.435 53.647 54.000 0.136 0.000 0.934 148 D CB 1.396 42.242 40.800 0.077 0.000 1.382 148 D HN -0.101 nan 8.370 nan 0.000 0.571 149 Y N 2.103 122.502 120.300 0.164 0.000 2.535 149 Y HA 0.457 5.007 4.550 0.000 0.000 0.349 149 Y C 1.270 177.200 175.900 0.050 0.000 0.992 149 Y CA -0.012 58.182 58.100 0.157 0.000 1.248 149 Y CB 1.100 39.760 38.460 0.333 0.000 1.124 149 Y HN 0.550 nan 8.280 nan 0.000 0.520 150 G N 2.832 111.648 108.800 0.028 0.000 3.159 150 G HA2 0.432 4.393 3.960 0.000 0.000 0.232 150 G HA3 0.432 4.393 3.960 0.000 0.000 0.232 150 G C 0.360 175.262 174.900 0.004 0.000 1.116 150 G CA 0.178 45.301 45.100 0.038 0.000 0.767 150 G HN 1.124 nan 8.290 nan 0.000 0.547 151 G N 0.269 109.019 108.800 -0.083 0.000 2.663 151 G HA2 0.185 4.145 3.960 0.000 0.000 0.686 151 G HA3 0.185 4.145 3.960 0.000 0.000 0.686 151 G C -0.055 174.760 174.900 -0.143 0.000 1.246 151 G CA 0.067 45.139 45.100 -0.047 0.000 0.795 151 G HN 1.278 nan 8.290 nan 0.000 0.627 152 N N -1.217 117.431 118.700 -0.087 0.000 2.667 152 N HA -0.168 4.572 4.740 0.000 0.000 0.263 152 N C 1.345 176.789 175.510 -0.109 0.000 1.038 152 N CA 1.654 54.664 53.050 -0.066 0.000 0.749 152 N CB -0.849 37.614 38.487 -0.041 0.000 0.892 152 N HN 1.443 nan 8.380 nan 0.000 0.546 153 V N 0.492 120.289 119.914 -0.195 0.000 2.453 153 V HA -0.186 3.934 4.120 0.000 0.000 0.247 153 V C 2.324 178.371 176.094 -0.078 0.000 1.048 153 V CA 1.559 63.732 62.300 -0.212 0.000 1.049 153 V CB -0.484 31.142 31.823 -0.328 0.000 0.672 153 V HN 0.587 nan 8.190 nan 0.000 0.457 154 L N 0.796 121.999 121.223 -0.033 0.000 2.013 154 L HA -0.224 4.116 4.340 0.000 0.000 0.212 154 L C 2.021 178.902 176.870 0.018 0.000 1.073 154 L CA 2.222 57.062 54.840 0.000 0.000 0.753 154 L CB -0.900 41.165 42.059 0.010 0.000 0.890 154 L HN 0.315 nan 8.230 nan 0.000 0.432 155 D N -0.239 120.185 120.400 0.040 0.000 2.117 155 D HA -0.099 4.541 4.640 0.000 0.000 0.198 155 D C 2.213 178.543 176.300 0.049 0.000 0.982 155 D CA 1.484 55.533 54.000 0.080 0.000 0.828 155 D CB -0.313 40.593 40.800 0.177 0.000 0.967 155 D HN 0.498 nan 8.370 nan 0.000 0.464 156 A N 0.109 122.944 122.820 0.024 0.000 2.019 156 A HA -0.154 4.166 4.320 0.000 0.000 0.219 156 A C 2.412 179.989 177.584 -0.010 0.000 1.164 156 A CA 1.031 53.066 52.037 -0.004 0.000 0.644 156 A CB -0.780 18.203 19.000 -0.028 0.000 0.805 156 A HN 0.331 nan 8.150 nan 0.000 0.449 157 C N -1.491 117.807 119.300 -0.004 0.000 2.489 157 C HA -0.049 4.412 4.460 0.000 0.000 0.279 157 C C 2.995 177.997 174.990 0.020 0.000 1.266 157 C CA 1.405 60.428 59.018 0.008 0.000 1.707 157 C CB -1.371 26.375 27.740 0.010 0.000 2.059 157 C HN 0.630 nan 8.230 nan 0.000 0.481 158 T N 1.973 116.541 114.554 0.024 0.000 2.653 158 T HA -0.199 4.151 4.350 0.000 0.000 0.268 158 T C 1.668 176.385 174.700 0.027 0.000 1.035 158 T CA 1.577 63.696 62.100 0.033 0.000 1.154 158 T CB -0.400 68.492 68.868 0.039 0.000 0.862 158 T HN 0.461 nan 8.240 nan 0.000 0.441 159 L N 0.553 121.780 121.223 0.008 0.000 2.005 159 L HA -0.054 4.286 4.340 0.000 0.000 0.207 159 L C 3.130 179.995 176.870 -0.009 0.000 1.072 159 L CA 1.307 56.138 54.840 -0.015 0.000 0.744 159 L CB -0.812 41.218 42.059 -0.050 0.000 0.895 159 L HN 0.244 nan 8.230 nan 0.000 0.433 160 A N -0.447 122.368 122.820 -0.008 0.000 1.940 160 A HA -0.202 4.118 4.320 0.000 0.000 0.219 160 A C 2.506 180.107 177.584 0.030 0.000 1.176 160 A CA 2.179 54.216 52.037 0.001 0.000 0.631 160 A CB -0.571 18.430 19.000 0.001 0.000 0.814 160 A HN 0.403 nan 8.150 nan 0.000 0.446 161 S N -0.493 115.231 115.700 0.040 0.000 2.335 161 S HA -0.128 4.342 4.470 0.000 0.000 0.216 161 S C 1.933 176.578 174.600 0.075 0.000 1.032 161 S CA 1.370 59.603 58.200 0.056 0.000 1.000 161 S CB -0.673 62.560 63.200 0.054 0.000 0.928 161 S HN 0.337 nan 8.310 nan 0.000 0.434 162 V N 2.318 122.284 119.914 0.087 0.000 2.278 162 V HA -0.305 3.815 4.120 0.000 0.000 0.251 162 V C 2.635 178.844 176.094 0.192 0.000 1.062 162 V CA 1.976 64.366 62.300 0.149 0.000 1.038 162 V CB -1.263 30.629 31.823 0.114 0.000 0.646 162 V HN 0.560 nan 8.190 nan 0.000 0.447 163 A N -0.354 122.525 122.820 0.098 0.000 1.902 163 A HA -0.088 4.232 4.320 0.000 0.000 0.217 163 A C 2.437 180.087 177.584 0.109 0.000 1.181 163 A CA 2.088 54.178 52.037 0.087 0.000 0.623 163 A CB -0.829 18.184 19.000 0.023 0.000 0.818 163 A HN 0.603 nan 8.150 nan 0.000 0.443 164 A N -0.198 122.669 122.820 0.080 0.000 1.908 164 A HA -0.080 4.240 4.320 0.000 0.000 0.218 164 A C 2.177 179.793 177.584 0.053 0.000 1.181 164 A CA 1.589 53.664 52.037 0.063 0.000 0.627 164 A CB -0.650 18.382 19.000 0.053 0.000 0.818 164 A HN 0.479 nan 8.150 nan 0.000 0.445 165 L N -2.517 118.742 121.223 0.060 0.000 2.046 165 L HA -0.191 4.149 4.340 0.000 0.000 0.208 165 L C 2.505 179.339 176.870 -0.060 0.000 1.077 165 L CA 1.364 56.197 54.840 -0.012 0.000 0.747 165 L CB -0.569 41.477 42.059 -0.022 0.000 0.896 165 L HN 0.451 nan 8.230 nan 0.000 0.432 166 Y N -0.549 119.736 120.300 -0.026 0.000 2.439 166 Y HA -0.156 4.394 4.550 0.000 0.000 0.292 166 Y C 2.459 178.339 175.900 -0.033 0.000 1.130 166 Y CA 1.195 59.278 58.100 -0.027 0.000 1.254 166 Y CB -0.241 38.214 38.460 -0.009 0.000 1.000 166 Y HN 0.257 nan 8.280 nan 0.000 0.554 167 N N -0.333 118.425 118.700 0.097 0.000 2.467 167 N HA -0.056 4.684 4.740 0.000 0.000 0.184 167 N C -0.238 175.256 175.510 -0.027 0.000 1.106 167 N CA 0.266 53.341 53.050 0.041 0.000 0.892 167 N CB 0.181 38.699 38.487 0.051 0.000 0.969 167 N HN 0.109 nan 8.380 nan 0.000 0.454 168 T N 1.607 116.119 114.554 -0.069 0.000 2.870 168 T HA 0.117 4.467 4.350 0.000 0.000 0.300 168 T C -0.040 174.536 174.700 -0.207 0.000 0.989 168 T CA 0.255 62.276 62.100 -0.131 0.000 1.139 168 T CB 1.127 69.905 68.868 -0.151 0.000 0.920 168 T HN -0.013 nan 8.240 nan 0.000 0.537 169 K N 2.534 122.768 120.400 -0.276 0.000 2.213 169 K HA 0.511 4.831 4.320 0.000 0.000 0.270 169 K C -0.545 175.639 176.600 -0.693 0.000 1.002 169 K CA -0.484 55.542 56.287 -0.434 0.000 0.868 169 K CB 1.241 33.471 32.500 -0.451 0.000 1.093 169 K HN 0.334 nan 8.250 nan 0.000 0.454 170 V N 4.099 123.644 119.914 -0.615 0.000 2.686 170 V HA 0.328 4.448 4.120 0.000 0.000 0.295 170 V C -0.303 175.417 176.094 -0.624 0.000 1.057 170 V CA -0.602 61.306 62.300 -0.654 0.000 1.012 170 V CB 0.419 31.970 31.823 -0.454 0.000 1.006 170 V HN 0.577 nan 8.190 nan 0.000 0.477 171 Y N 0.704 120.938 120.300 -0.111 0.000 2.631 171 Y HA 0.630 5.180 4.550 0.000 0.000 0.328 171 Y C 0.751 176.740 175.900 0.147 0.000 1.118 171 Y CA -0.882 57.245 58.100 0.045 0.000 1.206 171 Y CB 0.905 39.413 38.460 0.080 0.000 1.337 171 Y HN 0.607 nan 8.280 nan 0.000 0.515 172 K N 0.285 120.877 120.400 0.320 0.000 2.382 172 K HA 0.506 4.826 4.320 0.000 0.000 0.275 172 K C -0.763 175.970 176.600 0.221 0.000 1.009 172 K CA -0.370 56.045 56.287 0.213 0.000 0.970 172 K CB -0.291 32.295 32.500 0.143 0.000 0.934 172 K HN 0.540 nan 8.250 nan 0.000 0.479 173 V N 0.762 120.775 119.914 0.164 0.000 2.250 173 V HA 0.516 4.636 4.120 0.000 0.000 0.268 173 V C 0.507 176.627 176.094 0.044 0.000 1.043 173 V CA -0.669 61.695 62.300 0.107 0.000 0.814 173 V CB 0.079 31.951 31.823 0.082 0.000 1.072 173 V HN 0.950 nan 8.190 nan 0.000 0.451 174 E N 2.250 122.471 120.200 0.035 0.000 2.220 174 E HA 0.527 4.877 4.350 0.000 0.000 0.272 174 E C 0.359 176.956 176.600 -0.005 0.000 1.099 174 E CA 0.542 56.952 56.400 0.016 0.000 0.907 174 E CB 0.426 30.136 29.700 0.016 0.000 1.022 174 E HN 1.090 nan 8.360 nan 0.000 0.428 181 S N 0.251 115.933 115.700 -0.030 0.000 2.570 181 S HA 0.852 5.322 4.470 0.000 0.000 0.286 181 S C -0.472 174.129 174.600 0.002 0.000 1.099 181 S CA -0.176 58.014 58.200 -0.017 0.000 0.913 181 S CB 1.590 64.784 63.200 -0.010 0.000 1.085 181 S HN 1.616 nan 8.310 nan 0.000 0.480 182 V N 2.654 122.582 119.914 0.023 0.000 2.686 182 V HA 0.504 4.624 4.120 0.000 0.000 0.295 182 V C 0.340 176.459 176.094 0.042 0.000 1.057 182 V CA -0.996 61.353 62.300 0.082 0.000 1.012 182 V CB 1.433 33.341 31.823 0.142 0.000 1.006 182 V HN 0.901 nan 8.190 nan 0.000 0.477 183 N N 2.791 121.527 118.700 0.060 0.000 2.569 183 N HA 0.263 5.003 4.740 0.000 0.000 0.254 183 N C 0.041 175.486 175.510 -0.109 0.000 1.004 183 N CA -0.567 52.480 53.050 -0.006 0.000 0.904 183 N CB 1.062 39.568 38.487 0.031 0.000 1.165 183 N HN 0.640 nan 8.380 nan 0.000 0.513 184 K N 2.082 122.307 120.400 -0.293 0.000 2.627 184 K HA 0.054 4.374 4.320 0.000 0.000 0.212 184 K C 0.225 176.514 176.600 -0.519 0.000 1.041 184 K CA 0.042 55.864 56.287 -0.774 0.000 1.205 184 K CB -0.028 32.072 32.500 -0.667 0.000 0.936 184 K HN 0.589 nan 8.250 nan 0.000 0.489 185 N N -1.672 116.930 118.700 -0.163 0.000 2.036 185 N HA -0.043 4.697 4.740 0.000 0.000 0.228 185 N C -0.335 175.229 175.510 0.091 0.000 1.368 185 N CA -0.063 52.988 53.050 0.002 0.000 0.846 185 N CB 0.126 38.601 38.487 -0.020 0.000 1.145 185 N HN 0.037 nan 8.380 nan 0.000 0.502 186 E N 1.113 121.387 120.200 0.124 0.000 2.028 186 E HA 0.511 4.861 4.350 0.000 0.000 0.266 186 E C -0.556 176.181 176.600 0.227 0.000 0.962 186 E CA -0.762 55.721 56.400 0.138 0.000 0.784 186 E CB 0.620 30.377 29.700 0.095 0.000 1.114 186 E HN 0.204 nan 8.360 nan 0.000 0.414 187 V N 3.741 123.764 119.914 0.182 0.000 2.446 187 V HA -0.002 4.118 4.120 0.000 0.000 0.276 187 V C 1.596 177.697 176.094 0.012 0.000 1.030 187 V CA -0.024 62.320 62.300 0.072 0.000 1.033 187 V CB 0.980 32.800 31.823 -0.004 0.000 0.993 187 V HN 0.728 nan 8.190 nan 0.000 0.477 188 V N 4.475 124.379 119.914 -0.017 0.000 2.446 188 V HA 0.301 4.422 4.120 0.000 0.000 0.244 188 V C 1.268 177.333 176.094 -0.048 0.000 1.039 188 V CA 1.992 64.288 62.300 -0.007 0.000 1.045 188 V CB 0.067 31.913 31.823 0.038 0.000 0.681 188 V HN 1.069 nan 8.190 nan 0.000 0.459 189 G N -1.131 107.603 108.800 -0.111 0.000 2.474 189 G HA2 0.318 4.278 3.960 0.000 0.000 0.234 189 G HA3 0.318 4.278 3.960 0.000 0.000 0.234 189 G C -1.438 173.360 174.900 -0.171 0.000 1.204 189 G CA -0.629 44.403 45.100 -0.113 0.000 0.939 189 G HN 0.035 nan 8.290 nan 0.000 0.491 190 K N -0.635 119.671 120.400 -0.156 0.000 2.313 190 K HA 0.644 4.964 4.320 0.000 0.000 0.235 190 K C -0.990 175.477 176.600 -0.221 0.000 1.035 190 K CA -0.943 55.230 56.287 -0.190 0.000 0.868 190 K CB 2.159 34.570 32.500 -0.148 0.000 1.232 190 K HN 0.207 nan 8.250 nan 0.000 0.459 191 L N 3.052 124.120 121.223 -0.258 0.000 2.456 191 L HA 0.088 4.428 4.340 0.000 0.000 0.272 191 L C -1.886 174.838 176.870 -0.243 0.000 1.189 191 L CA -1.348 53.333 54.840 -0.265 0.000 0.846 191 L CB -0.216 41.676 42.059 -0.278 0.000 1.111 191 L HN 0.399 nan 8.230 nan 0.000 0.475 192 P HA 0.104 nan 4.420 nan 0.000 0.249 192 P C -0.884 176.296 177.300 -0.201 0.000 1.737 192 P CA 0.051 63.055 63.100 -0.160 0.000 1.128 192 P CB -0.236 31.402 31.700 -0.103 0.000 1.942 193 L N 3.033 124.094 121.223 -0.270 0.000 2.272 193 L HA 0.302 4.642 4.340 0.000 0.000 0.289 193 L C 1.651 178.381 176.870 -0.233 0.000 1.032 193 L CA -0.565 54.082 54.840 -0.322 0.000 0.810 193 L CB 0.878 42.554 42.059 -0.639 0.000 1.205 193 L HN 0.061 nan 8.230 nan 0.000 0.422 194 N N 2.279 120.784 118.700 -0.326 0.000 2.171 194 N HA -0.049 4.691 4.740 0.000 0.000 0.184 194 N C -0.690 174.662 175.510 -0.263 0.000 1.021 194 N CA 1.137 53.941 53.050 -0.410 0.000 0.854 194 N CB 0.243 38.273 38.487 -0.761 0.000 0.994 194 N HN 0.567 nan 8.380 nan 0.000 0.426 195 Y N -2.973 117.411 120.300 0.140 0.000 2.732 195 Y HA 0.477 5.027 4.550 0.000 0.000 0.342 195 Y C -3.028 173.013 175.900 0.235 0.000 1.203 195 Y CA -2.498 55.714 58.100 0.187 0.000 1.092 195 Y CB 0.004 38.522 38.460 0.097 0.000 1.345 195 Y HN -0.197 nan 8.280 nan 0.000 0.458 196 P HA 0.455 nan 4.420 nan 0.000 0.274 196 P C -0.970 176.485 177.300 0.257 0.000 1.256 196 P CA -0.281 62.971 63.100 0.253 0.000 0.795 196 P CB 2.144 33.828 31.700 -0.028 0.000 1.038 197 V N 0.474 120.496 119.914 0.181 0.000 2.841 197 V HA 0.382 4.502 4.120 0.000 0.000 0.310 197 V C -0.015 176.138 176.094 0.098 0.000 1.090 197 V CA -0.742 61.648 62.300 0.151 0.000 0.930 197 V CB 2.376 34.301 31.823 0.170 0.000 1.014 197 V HN 0.501 nan 8.190 nan 0.000 0.425 198 V N 1.223 121.199 119.914 0.103 0.000 2.769 198 V HA 0.818 4.938 4.120 0.000 0.000 0.312 198 V C -0.298 175.872 176.094 0.127 0.000 1.061 198 V CA -0.394 61.958 62.300 0.087 0.000 0.931 198 V CB 1.982 33.837 31.823 0.054 0.000 1.010 198 V HN 0.778 nan 8.190 nan 0.000 0.433 199 T N 5.055 119.674 114.554 0.107 0.000 2.779 199 T HA 0.732 5.083 4.350 0.000 0.000 0.280 199 T C -0.634 174.180 174.700 0.190 0.000 0.987 199 T CA 0.027 62.203 62.100 0.126 0.000 0.966 199 T CB 1.035 69.945 68.868 0.071 0.000 0.933 199 T HN 0.581 nan 8.240 nan 0.000 0.442 200 I N 2.712 123.443 120.570 0.268 0.000 2.362 200 I HA 0.340 4.510 4.170 0.000 0.000 0.289 200 I C 0.208 176.493 176.117 0.279 0.000 0.994 200 I CA -0.040 61.462 61.300 0.337 0.000 1.158 200 I CB 1.850 40.088 38.000 0.396 0.000 1.315 200 I HN 0.490 nan 8.210 nan 0.000 0.451 201 S N 4.995 120.812 115.700 0.195 0.000 2.442 201 S HA 0.648 5.118 4.470 0.000 0.000 0.297 201 S C -0.424 174.229 174.600 0.088 0.000 1.131 201 S CA -0.613 57.655 58.200 0.113 0.000 1.092 201 S CB 1.363 64.595 63.200 0.053 0.000 0.998 201 S HN 0.278 nan 8.310 nan 0.000 0.478 202 V N 2.838 122.823 119.914 0.119 0.000 2.409 202 V HA 0.704 4.824 4.120 0.000 0.000 0.291 202 V C 0.113 176.243 176.094 0.059 0.000 1.020 202 V CA -0.796 61.557 62.300 0.089 0.000 0.848 202 V CB 1.318 33.236 31.823 0.159 0.000 0.990 202 V HN 0.951 nan 8.190 nan 0.000 0.430 203 A N 4.260 127.094 122.820 0.023 0.000 2.292 203 A HA 0.723 5.043 4.320 0.000 0.000 0.319 203 A C -0.127 177.484 177.584 0.044 0.000 1.206 203 A CA -0.687 51.370 52.037 0.034 0.000 0.835 203 A CB 0.777 19.796 19.000 0.033 0.000 1.164 203 A HN 0.877 nan 8.150 nan 0.000 0.505 204 K N 2.569 123.003 120.400 0.057 0.000 2.263 204 K HA 0.479 4.799 4.320 0.000 0.000 0.282 204 K C -1.342 175.316 176.600 0.097 0.000 1.089 204 K CA -0.027 56.300 56.287 0.067 0.000 0.907 204 K CB 0.579 33.110 32.500 0.051 0.000 1.148 204 K HN 0.309 nan 8.250 nan 0.000 0.470 205 V N 5.075 125.083 119.914 0.157 0.000 2.417 205 V HA 0.221 4.341 4.120 0.000 0.000 0.291 205 V C 0.506 176.750 176.094 0.250 0.000 1.024 205 V CA -0.410 62.025 62.300 0.225 0.000 0.861 205 V CB 0.773 32.829 31.823 0.387 0.000 0.985 205 V HN 1.142 nan 8.190 nan 0.000 0.436 206 D N 3.473 123.970 120.400 0.162 0.000 4.072 206 D HA -0.317 4.324 4.640 0.000 0.000 0.146 206 D C 1.495 177.806 176.300 0.018 0.000 0.777 206 D CA 2.461 56.528 54.000 0.112 0.000 1.099 206 D CB -0.285 40.638 40.800 0.205 0.000 0.497 206 D HN 0.804 nan 8.370 nan 0.000 0.483 207 K N -0.663 119.663 120.400 -0.123 0.000 2.358 207 K HA 0.174 4.494 4.320 0.000 0.000 0.200 207 K C 0.062 176.449 176.600 -0.356 0.000 1.030 207 K CA -0.186 55.929 56.287 -0.288 0.000 1.097 207 K CB 0.250 32.502 32.500 -0.413 0.000 0.862 207 K HN 0.390 nan 8.250 nan 0.000 0.534 208 Y N 1.402 121.735 120.300 0.056 0.000 2.376 208 Y HA 0.431 4.981 4.550 0.000 0.000 0.325 208 Y C 0.090 175.966 175.900 -0.040 0.000 1.199 208 Y CA -1.189 56.911 58.100 0.000 0.000 1.206 208 Y CB 1.172 39.627 38.460 -0.008 0.000 1.229 208 Y HN -0.170 nan 8.280 nan 0.000 0.480 209 L N 2.415 123.684 121.223 0.077 0.000 2.329 209 L HA 0.719 5.059 4.340 0.000 0.000 0.279 209 L C -1.090 175.727 176.870 -0.088 0.000 1.014 209 L CA -1.010 53.833 54.840 0.005 0.000 0.814 209 L CB 1.665 43.732 42.059 0.014 0.000 1.257 209 L HN 0.326 nan 8.230 nan 0.000 0.424 210 V N 3.396 123.244 119.914 -0.110 0.000 2.569 210 V HA 0.317 4.437 4.120 0.000 0.000 0.301 210 V C -0.147 175.868 176.094 -0.131 0.000 1.044 210 V CA -0.645 61.537 62.300 -0.197 0.000 0.874 210 V CB 2.457 34.101 31.823 -0.298 0.000 1.002 210 V HN 0.408 nan 8.190 nan 0.000 0.424 211 V N 3.932 123.753 119.914 -0.155 0.000 2.530 211 V HA 0.316 4.436 4.120 0.000 0.000 0.282 211 V C 0.400 176.291 176.094 -0.338 0.000 1.048 211 V CA 0.044 62.231 62.300 -0.187 0.000 0.997 211 V CB 1.079 32.806 31.823 -0.160 0.000 0.987 211 V HN 1.142 nan 8.190 nan 0.000 0.477 212 D N 4.185 124.348 120.400 -0.395 0.000 3.278 212 D HA -0.119 4.521 4.640 0.000 0.000 0.233 212 D C -2.349 173.817 176.300 -0.224 0.000 1.149 212 D CA -0.072 53.663 54.000 -0.441 0.000 0.957 212 D CB 0.034 40.251 40.800 -0.972 0.000 0.913 212 D HN 0.411 nan 8.370 nan 0.000 0.409 213 P HA 0.155 nan 4.420 nan 0.000 0.276 213 P C -0.001 177.282 177.300 -0.028 0.000 1.230 213 P CA -0.210 62.862 63.100 -0.046 0.000 0.776 213 P CB 0.866 32.564 31.700 -0.004 0.000 0.888 214 D N 2.740 123.137 120.400 -0.004 0.000 2.425 214 D HA -0.003 4.637 4.640 0.000 0.000 0.274 214 D C 1.265 177.578 176.300 0.022 0.000 1.242 214 D CA -0.462 53.540 54.000 0.004 0.000 1.060 214 D CB -0.268 40.536 40.800 0.008 0.000 1.112 214 D HN 0.068 nan 8.370 nan 0.000 0.561 215 L N -0.041 121.195 121.223 0.021 0.000 2.017 215 L HA -0.114 4.226 4.340 0.000 0.000 0.208 215 L C 1.629 178.491 176.870 -0.013 0.000 1.073 215 L CA 1.916 56.764 54.840 0.013 0.000 0.745 215 L CB -1.022 41.032 42.059 -0.009 0.000 0.894 215 L HN 0.379 nan 8.230 nan 0.000 0.432 216 D N -0.458 119.936 120.400 -0.010 0.000 2.092 216 D HA -0.213 4.427 4.640 0.000 0.000 0.193 216 D C 2.028 178.334 176.300 0.010 0.000 0.994 216 D CA 1.589 55.582 54.000 -0.013 0.000 0.828 216 D CB 0.048 40.840 40.800 -0.014 0.000 0.963 216 D HN 0.492 nan 8.370 nan 0.000 0.450 217 E N 0.683 120.909 120.200 0.044 0.000 2.118 217 E HA -0.167 4.183 4.350 0.000 0.000 0.195 217 E C 2.078 178.722 176.600 0.073 0.000 0.992 217 E CA 0.761 57.217 56.400 0.094 0.000 0.804 217 E CB 0.028 29.812 29.700 0.140 0.000 0.741 217 E HN 0.375 nan 8.360 nan 0.000 0.458 218 E N 0.247 120.477 120.200 0.049 0.000 2.077 218 E HA -0.153 4.197 4.350 0.000 0.000 0.193 218 E C 2.217 178.835 176.600 0.030 0.000 0.989 218 E CA 1.401 57.829 56.400 0.047 0.000 0.800 218 E CB -0.049 29.689 29.700 0.064 0.000 0.746 218 E HN 0.227 nan 8.360 nan 0.000 0.452 219 S N 0.892 116.595 115.700 0.005 0.000 2.507 219 S HA -0.096 4.374 4.470 0.000 0.000 0.235 219 S C 1.963 176.563 174.600 0.001 0.000 0.988 219 S CA 0.857 59.049 58.200 -0.012 0.000 0.944 219 S CB -0.527 62.647 63.200 -0.042 0.000 0.762 219 S HN 0.429 nan 8.310 nan 0.000 0.526 220 I N -1.212 119.368 120.570 0.016 0.000 4.139 220 I HA 0.392 4.562 4.170 0.000 0.000 0.335 220 I C 0.745 176.892 176.117 0.049 0.000 1.327 220 I CA -0.823 60.491 61.300 0.022 0.000 1.112 220 I CB -0.014 37.989 38.000 0.005 0.000 1.058 220 I HN 0.238 nan 8.210 nan 0.000 0.396 221 M N 0.669 120.305 119.600 0.061 0.000 2.240 221 M HA 0.265 4.745 4.480 0.000 0.000 0.333 221 M C -0.011 176.321 176.300 0.054 0.000 1.110 221 M CA 0.345 55.690 55.300 0.075 0.000 1.173 221 M CB 0.765 33.409 32.600 0.073 0.000 1.458 221 M HN -0.097 nan 8.290 nan 0.000 0.458 222 D N 1.956 122.389 120.400 0.055 0.000 2.091 222 D HA 0.237 4.877 4.640 0.000 0.000 0.199 222 D C 0.394 176.713 176.300 0.032 0.000 0.980 222 D CA 1.704 55.727 54.000 0.039 0.000 0.831 222 D CB 0.073 40.896 40.800 0.037 0.000 0.987 222 D HN 0.750 nan 8.370 nan 0.000 0.460 223 A N -0.776 122.066 122.820 0.035 0.000 2.601 223 A HA 0.564 4.884 4.320 0.000 0.000 0.291 223 A C -1.387 176.215 177.584 0.030 0.000 1.075 223 A CA -0.870 51.183 52.037 0.027 0.000 0.671 223 A CB 1.471 20.482 19.000 0.019 0.000 1.277 223 A HN 0.052 nan 8.150 nan 0.000 0.417 224 K N 0.357 120.769 120.400 0.020 0.000 2.443 224 K HA 0.876 5.196 4.320 0.000 0.000 0.251 224 K C -1.537 175.055 176.600 -0.012 0.000 0.972 224 K CA -0.636 55.662 56.287 0.018 0.000 0.833 224 K CB 2.317 34.830 32.500 0.021 0.000 1.317 224 K HN 0.827 nan 8.250 nan 0.000 0.441 225 I N 1.305 121.863 120.570 -0.019 0.000 2.533 225 I HA 0.314 4.484 4.170 0.000 0.000 0.290 225 I C -1.508 174.489 176.117 -0.201 0.000 1.056 225 I CA -0.470 60.749 61.300 -0.134 0.000 1.057 225 I CB 2.373 40.299 38.000 -0.123 0.000 1.240 225 I HN 0.820 nan 8.210 nan 0.000 0.423 226 S N 6.653 122.136 115.700 -0.362 0.000 2.482 226 S HA 0.658 5.128 4.470 0.000 0.000 0.303 226 S C -1.039 173.260 174.600 -0.501 0.000 1.091 226 S CA -0.380 57.672 58.200 -0.246 0.000 1.057 226 S CB 1.220 64.354 63.200 -0.109 0.000 1.031 226 S HN 0.386 nan 8.310 nan 0.000 0.485 227 F N 1.113 121.042 119.950 -0.034 0.000 2.493 227 F HA 0.468 4.995 4.527 0.000 0.000 0.329 227 F C 0.555 176.196 175.800 -0.265 0.000 1.126 227 F CA -0.597 57.288 58.000 -0.192 0.000 0.937 227 F CB 1.843 40.720 39.000 -0.205 0.000 1.146 227 F HN 0.369 nan 8.300 nan 0.000 0.442 228 S N 2.693 118.274 115.700 -0.198 0.000 2.462 228 S HA 0.603 5.073 4.470 0.000 0.000 0.294 228 S C -1.294 173.111 174.600 -0.324 0.000 1.144 228 S CA -0.541 57.573 58.200 -0.144 0.000 1.088 228 S CB 0.546 63.708 63.200 -0.062 0.000 1.009 228 S HN 0.440 nan 8.310 nan 0.000 0.484 229 Y N 0.790 121.131 120.300 0.068 0.000 2.462 229 Y HA 0.423 4.973 4.550 0.000 0.000 0.346 229 Y C 0.980 176.873 175.900 -0.012 0.000 0.976 229 Y CA -0.960 57.155 58.100 0.025 0.000 1.044 229 Y CB 1.669 40.134 38.460 0.010 0.000 1.230 229 Y HN 0.652 nan 8.280 nan 0.000 0.455 230 T N -0.944 113.668 114.554 0.096 0.000 2.874 230 T HA 0.257 4.607 4.350 0.000 0.000 0.281 230 T C -2.136 172.489 174.700 -0.125 0.000 0.994 230 T CA -2.055 59.975 62.100 -0.117 0.000 1.015 230 T CB 1.501 70.152 68.868 -0.361 0.000 1.028 230 T HN 0.313 nan 8.240 nan 0.000 0.523 231 P HA -0.079 nan 4.420 nan 0.000 0.217 231 P C 0.666 177.892 177.300 -0.122 0.000 1.148 231 P CA 1.121 64.140 63.100 -0.135 0.000 0.828 231 P CB -0.136 31.489 31.700 -0.125 0.000 0.783 232 D N -1.359 118.949 120.400 -0.154 0.000 2.370 232 D HA 0.074 4.714 4.640 0.000 0.000 0.230 232 D C 0.234 176.495 176.300 -0.065 0.000 1.143 232 D CA -0.436 53.504 54.000 -0.099 0.000 0.834 232 D CB -0.697 40.047 40.800 -0.094 0.000 0.944 232 D HN -0.121 nan 8.370 nan 0.000 0.504 233 L N -0.812 120.386 121.223 -0.043 0.000 3.608 233 L HA -0.223 4.118 4.340 0.000 0.000 0.422 233 L C 0.068 177.014 176.870 0.127 0.000 1.260 233 L CA 0.473 55.325 54.840 0.020 0.000 0.889 233 L CB -2.125 39.872 42.059 -0.104 0.000 1.821 233 L HN 0.254 nan 8.230 nan 0.000 0.884 234 K N 0.330 120.794 120.400 0.106 0.000 2.201 234 K HA 0.555 4.875 4.320 0.000 0.000 0.278 234 K C 0.456 177.134 176.600 0.130 0.000 1.027 234 K CA -0.725 55.620 56.287 0.096 0.000 0.909 234 K CB 0.652 33.168 32.500 0.027 0.000 1.062 234 K HN 0.230 nan 8.250 nan 0.000 0.465 235 I N 4.033 124.653 120.570 0.084 0.000 2.618 235 I HA -0.058 4.112 4.170 0.000 0.000 0.284 235 I C 0.705 176.788 176.117 -0.056 0.000 1.146 235 I CA 0.039 61.287 61.300 -0.088 0.000 1.425 235 I CB 1.000 38.975 38.000 -0.041 0.000 1.383 235 I HN 0.406 nan 8.210 nan 0.000 0.562 236 V N 5.169 125.024 119.914 -0.099 0.000 3.276 236 V HA 0.503 4.623 4.120 0.000 0.000 0.319 236 V C 0.245 176.314 176.094 -0.041 0.000 1.476 236 V CA 0.413 62.693 62.300 -0.032 0.000 1.097 236 V CB 0.622 32.453 31.823 0.014 0.000 0.988 236 V HN 0.975 nan 8.190 nan 0.000 0.473 237 G N 0.700 109.452 108.800 -0.079 0.000 2.433 237 G HA2 0.459 4.419 3.960 0.000 0.000 0.306 237 G HA3 0.459 4.419 3.960 0.000 0.000 0.306 237 G C -1.613 173.205 174.900 -0.136 0.000 1.627 237 G CA -0.511 44.541 45.100 -0.081 0.000 0.893 237 G HN 0.094 nan 8.290 nan 0.000 0.648 238 I N 0.515 120.991 120.570 -0.156 0.000 2.619 238 I HA 0.583 4.753 4.170 0.000 0.000 0.292 238 I C -0.651 175.324 176.117 -0.236 0.000 1.100 238 I CA -0.888 60.237 61.300 -0.292 0.000 1.043 238 I CB 2.670 40.501 38.000 -0.281 0.000 1.239 238 I HN 0.448 nan 8.210 nan 0.000 0.420 239 Q N 5.520 125.149 119.800 -0.284 0.000 2.295 239 Q HA 0.301 4.641 4.340 0.000 0.000 0.259 239 Q C -1.117 174.777 176.000 -0.177 0.000 0.966 239 Q CA -0.609 55.088 55.803 -0.177 0.000 0.763 239 Q CB 1.724 30.394 28.738 -0.114 0.000 1.283 239 Q HN 0.473 nan 8.270 nan 0.000 0.445 240 K N 1.898 122.218 120.400 -0.134 0.000 2.270 240 K HA 0.560 4.880 4.320 0.000 0.000 0.276 240 K C -0.954 175.616 176.600 -0.051 0.000 1.023 240 K CA 0.052 56.285 56.287 -0.090 0.000 0.955 240 K CB 0.947 33.410 32.500 -0.062 0.000 0.975 240 K HN 0.609 nan 8.250 nan 0.000 0.471 241 S N 0.719 116.401 115.700 -0.030 0.000 2.536 241 S HA 0.730 5.200 4.470 0.000 0.000 0.271 241 S C -1.357 173.247 174.600 0.006 0.000 1.134 241 S CA 0.231 58.426 58.200 -0.008 0.000 0.897 241 S CB 1.586 64.784 63.200 -0.003 0.000 1.094 241 S HN 1.064 nan 8.310 nan 0.000 0.473 242 G N 2.418 111.227 108.800 0.014 0.000 2.539 242 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 242 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 242 G C -0.270 174.639 174.900 0.014 0.000 1.258 242 G CA -0.526 44.585 45.100 0.019 0.000 0.846 242 G HN 0.660 nan 8.290 nan 0.000 0.647 243 K N -0.148 120.261 120.400 0.015 0.000 2.504 243 K HA 0.176 4.496 4.320 0.000 0.000 0.195 243 K C 1.662 178.268 176.600 0.011 0.000 1.036 243 K CA 0.930 57.223 56.287 0.012 0.000 0.984 243 K CB 0.125 32.632 32.500 0.010 0.000 0.788 243 K HN 0.777 nan 8.250 nan 0.000 0.488 244 G N -0.007 108.801 108.800 0.013 0.000 2.601 244 G HA2 0.341 4.301 3.960 0.000 0.000 0.317 244 G HA3 0.341 4.301 3.960 0.000 0.000 0.317 244 G C -0.446 174.461 174.900 0.012 0.000 1.246 244 G CA -0.607 44.501 45.100 0.013 0.000 1.012 244 G HN 0.167 nan 8.290 nan 0.000 0.494 245 S N -1.543 114.164 115.700 0.012 0.000 2.786 245 S HA 0.839 5.309 4.470 0.000 0.000 0.307 245 S C -0.354 174.254 174.600 0.014 0.000 1.121 245 S CA -0.748 57.459 58.200 0.010 0.000 0.975 245 S CB 1.810 65.015 63.200 0.008 0.000 1.220 245 S HN 0.648 nan 8.310 nan 0.000 0.550 246 M N 1.772 121.380 119.600 0.014 0.000 2.365 246 M HA 0.346 4.826 4.480 0.000 0.000 0.288 246 M C -0.529 175.782 176.300 0.017 0.000 1.152 246 M CA -0.333 54.978 55.300 0.019 0.000 0.948 246 M CB 2.333 34.949 32.600 0.026 0.000 1.729 246 M HN 1.069 nan 8.290 nan 0.000 0.487 247 S N 2.917 118.626 115.700 0.015 0.000 2.634 247 S HA 0.381 4.851 4.470 0.000 0.000 0.261 247 S C 0.910 175.522 174.600 0.020 0.000 1.271 247 S CA -0.548 57.660 58.200 0.012 0.000 0.985 247 S CB 0.662 63.865 63.200 0.004 0.000 0.968 247 S HN 0.771 nan 8.310 nan 0.000 0.568 248 L N 0.788 122.021 121.223 0.017 0.000 2.017 248 L HA -0.134 4.206 4.340 0.000 0.000 0.208 248 L C 2.951 179.836 176.870 0.024 0.000 1.073 248 L CA 1.536 56.389 54.840 0.022 0.000 0.745 248 L CB -0.720 41.349 42.059 0.016 0.000 0.894 248 L HN 0.727 nan 8.230 nan 0.000 0.432 249 Q N -0.458 119.351 119.800 0.015 0.000 2.230 249 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 249 Q C 1.790 177.800 176.000 0.016 0.000 0.963 249 Q CA 1.008 56.818 55.803 0.011 0.000 0.866 249 Q CB -0.095 28.644 28.738 0.002 0.000 0.931 249 Q HN 0.403 nan 8.270 nan 0.000 0.452 250 D N 0.836 121.248 120.400 0.019 0.000 2.106 250 D HA -0.181 4.459 4.640 0.000 0.000 0.191 250 D C 1.825 178.159 176.300 0.056 0.000 0.997 250 D CA 1.164 55.181 54.000 0.029 0.000 0.834 250 D CB -0.107 40.710 40.800 0.028 0.000 0.956 250 D HN 0.256 nan 8.370 nan 0.000 0.448 251 I N 0.941 121.555 120.570 0.074 0.000 2.179 251 I HA -0.255 3.915 4.170 0.000 0.000 0.242 251 I C 2.266 178.447 176.117 0.107 0.000 1.088 251 I CA 0.989 62.367 61.300 0.131 0.000 1.357 251 I CB -0.191 37.884 38.000 0.126 0.000 1.051 251 I HN -0.045 nan 8.210 nan 0.000 0.409 252 D N 0.861 121.294 120.400 0.055 0.000 2.103 252 D HA -0.252 4.389 4.640 0.000 0.000 0.190 252 D C 2.185 178.477 176.300 -0.014 0.000 0.997 252 D CA 1.839 55.850 54.000 0.018 0.000 0.833 252 D CB -0.120 40.687 40.800 0.011 0.000 0.961 252 D HN 0.372 nan 8.370 nan 0.000 0.447 253 Q N -0.116 119.680 119.800 -0.006 0.000 2.124 253 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 253 Q C 2.281 178.263 176.000 -0.030 0.000 0.977 253 Q CA 1.458 57.250 55.803 -0.019 0.000 0.850 253 Q CB -0.188 28.546 28.738 -0.007 0.000 0.901 253 Q HN 0.327 nan 8.270 nan 0.000 0.429 254 A N 1.651 124.477 122.820 0.010 0.000 1.873 254 A HA -0.313 4.007 4.320 0.000 0.000 0.218 254 A C 2.021 179.521 177.584 -0.141 0.000 1.193 254 A CA 2.022 54.088 52.037 0.048 0.000 0.629 254 A CB -0.682 18.448 19.000 0.216 0.000 0.826 254 A HN 0.475 nan 8.150 nan 0.000 0.447 255 E N 0.432 120.405 120.200 -0.378 0.000 2.077 255 E HA -0.208 4.142 4.350 0.000 0.000 0.193 255 E C 1.641 178.022 176.600 -0.365 0.000 0.989 255 E CA 1.881 57.766 56.400 -0.857 0.000 0.800 255 E CB -0.581 28.671 29.700 -0.748 0.000 0.746 255 E HN 0.486 nan 8.360 nan 0.000 0.452 256 N N -0.071 118.511 118.700 -0.197 0.000 2.036 256 N HA -0.150 4.590 4.740 0.000 0.000 0.195 256 N C 1.701 177.139 175.510 -0.120 0.000 1.037 256 N CA 2.444 55.417 53.050 -0.128 0.000 0.855 256 N CB -0.900 37.538 38.487 -0.081 0.000 1.033 256 N HN 0.397 nan 8.380 nan 0.000 0.423 257 T N 0.577 115.075 114.554 -0.094 0.000 2.643 257 T HA -0.090 4.260 4.350 0.000 0.000 0.264 257 T C 1.951 176.617 174.700 -0.056 0.000 1.045 257 T CA 1.624 63.687 62.100 -0.061 0.000 1.155 257 T CB -0.770 68.080 68.868 -0.030 0.000 0.863 257 T HN 0.351 nan 8.240 nan 0.000 0.420 258 A N 1.630 124.421 122.820 -0.049 0.000 1.940 258 A HA -0.266 4.054 4.320 0.000 0.000 0.221 258 A C 2.322 179.883 177.584 -0.038 0.000 1.190 258 A CA 2.354 54.427 52.037 0.060 0.000 0.647 258 A CB -0.694 18.358 19.000 0.086 0.000 0.821 258 A HN 0.457 nan 8.150 nan 0.000 0.457 259 R N -0.160 120.195 120.500 -0.242 0.000 2.062 259 R HA -0.081 4.259 4.340 0.000 0.000 0.226 259 R C 2.395 178.468 176.300 -0.378 0.000 1.125 259 R CA 1.646 57.383 56.100 -0.604 0.000 0.966 259 R CB -0.261 29.748 30.300 -0.484 0.000 0.861 259 R HN 0.641 nan 8.270 nan 0.000 0.433 260 S N -1.173 114.402 115.700 -0.210 0.000 2.555 260 S HA -0.023 4.447 4.470 0.000 0.000 0.230 260 S C 1.381 175.924 174.600 -0.096 0.000 0.978 260 S CA 1.081 59.195 58.200 -0.142 0.000 0.934 260 S CB 0.213 63.354 63.200 -0.098 0.000 0.766 260 S HN 0.278 nan 8.310 nan 0.000 0.533 261 T N 2.184 116.694 114.554 -0.073 0.000 2.939 261 T HA 0.302 4.652 4.350 0.000 0.000 0.254 261 T C 2.294 176.971 174.700 -0.038 0.000 1.041 261 T CA 0.777 62.879 62.100 0.003 0.000 1.142 261 T CB -0.679 68.260 68.868 0.119 0.000 0.874 261 T HN 0.550 nan 8.240 nan 0.000 0.452 262 A N 1.762 124.522 122.820 -0.100 0.000 1.927 262 A HA -0.162 4.158 4.320 0.000 0.000 0.220 262 A C 2.522 180.028 177.584 -0.130 0.000 1.185 262 A CA 2.055 54.018 52.037 -0.123 0.000 0.639 262 A CB -1.362 17.441 19.000 -0.328 0.000 0.820 262 A HN 0.362 nan 8.150 nan 0.000 0.451 263 V N -0.086 119.736 119.914 -0.154 0.000 2.252 263 V HA -0.353 3.767 4.120 0.000 0.000 0.249 263 V C 2.407 178.448 176.094 -0.088 0.000 1.056 263 V CA 2.591 64.820 62.300 -0.118 0.000 1.022 263 V CB -0.966 30.789 31.823 -0.113 0.000 0.641 263 V HN 0.587 nan 8.190 nan 0.000 0.445 264 K N -0.150 120.204 120.400 -0.077 0.000 2.032 264 K HA -0.177 4.144 4.320 0.000 0.000 0.209 264 K C 2.121 178.669 176.600 -0.086 0.000 1.048 264 K CA 1.602 57.851 56.287 -0.063 0.000 0.927 264 K CB -0.472 32.007 32.500 -0.036 0.000 0.712 264 K HN 0.274 nan 8.250 nan 0.000 0.441 265 L N 1.190 122.337 121.223 -0.128 0.000 2.056 265 L HA -0.115 4.225 4.340 0.000 0.000 0.207 265 L C 1.920 178.712 176.870 -0.130 0.000 1.078 265 L CA 1.386 56.106 54.840 -0.200 0.000 0.749 265 L CB -0.233 41.622 42.059 -0.341 0.000 0.901 265 L HN 0.148 nan 8.230 nan 0.000 0.433 266 L N -0.790 120.375 121.223 -0.096 0.000 2.042 266 L HA -0.259 4.082 4.340 0.000 0.000 0.210 266 L C 2.479 179.310 176.870 -0.065 0.000 1.076 266 L CA 1.541 56.338 54.840 -0.071 0.000 0.749 266 L CB -0.380 41.644 42.059 -0.060 0.000 0.893 266 L HN 0.322 nan 8.230 nan 0.000 0.432 267 E N -0.479 119.683 120.200 -0.063 0.000 2.051 267 E HA -0.264 4.086 4.350 0.000 0.000 0.192 267 E C 2.130 178.702 176.600 -0.047 0.000 0.991 267 E CA 1.238 57.605 56.400 -0.054 0.000 0.799 267 E CB -0.038 29.631 29.700 -0.051 0.000 0.748 267 E HN 0.381 nan 8.360 nan 0.000 0.449 268 E N 0.307 120.483 120.200 -0.041 0.000 2.110 268 E HA -0.202 4.148 4.350 0.000 0.000 0.193 268 E C 2.083 178.728 176.600 0.075 0.000 0.988 268 E CA 0.604 57.002 56.400 -0.003 0.000 0.804 268 E CB 0.016 29.716 29.700 -0.000 0.000 0.745 268 E HN 0.109 nan 8.360 nan 0.000 0.458 269 L N 1.581 122.816 121.223 0.019 0.000 2.046 269 L HA -0.189 4.151 4.340 0.000 0.000 0.208 269 L C 1.949 178.815 176.870 -0.006 0.000 1.077 269 L CA 1.877 56.726 54.840 0.015 0.000 0.747 269 L CB -0.224 41.800 42.059 -0.059 0.000 0.896 269 L HN -0.071 nan 8.230 nan 0.000 0.432 270 K N -0.496 119.872 120.400 -0.053 0.000 2.097 270 K HA -0.179 4.141 4.320 0.000 0.000 0.206 270 K C 2.111 178.673 176.600 -0.063 0.000 1.049 270 K CA 1.558 57.795 56.287 -0.084 0.000 0.933 270 K CB -0.130 32.322 32.500 -0.080 0.000 0.717 270 K HN 0.338 nan 8.250 nan 0.000 0.442 271 K N -0.035 120.328 120.400 -0.062 0.000 2.063 271 K HA -0.176 4.144 4.320 0.000 0.000 0.208 271 K C 1.965 178.483 176.600 -0.136 0.000 1.048 271 K CA 1.633 57.852 56.287 -0.113 0.000 0.928 271 K CB -0.200 32.202 32.500 -0.163 0.000 0.713 271 K HN 0.275 nan 8.250 nan 0.000 0.442 272 H N 0.074 119.111 119.070 -0.055 0.000 2.423 272 H HA -0.010 4.546 4.556 0.000 0.000 0.297 272 H C 1.692 176.993 175.328 -0.044 0.000 1.075 272 H CA 1.156 57.178 56.048 -0.043 0.000 1.342 272 H CB 0.122 29.858 29.762 -0.044 0.000 1.395 272 H HN 0.053 nan 8.280 nan 0.000 0.530 273 L N -1.230 120.015 121.223 0.036 0.000 2.446 273 L HA 0.214 4.554 4.340 0.000 0.000 0.219 273 L C 0.595 177.453 176.870 -0.019 0.000 1.116 273 L CA 0.317 55.147 54.840 -0.018 0.000 0.844 273 L CB 0.218 42.189 42.059 -0.146 0.000 0.970 273 L HN 0.404 nan 8.230 nan 0.000 0.457 274 G N 1.583 110.365 108.800 -0.031 0.000 2.858 274 G HA2 -0.150 3.810 3.960 0.000 0.000 0.266 274 G HA3 -0.150 3.810 3.960 0.000 0.000 0.266 274 G C -0.012 174.872 174.900 -0.026 0.000 1.023 274 G CA -0.271 44.814 45.100 -0.025 0.000 1.172 274 G HN 0.170 nan 8.290 nan 0.000 0.523 275 I N 0.000 120.549 120.570 -0.035 0.000 2.984 275 I HA 0.000 4.170 4.170 0.000 0.000 0.288 275 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 275 I CB 0.000 37.994 38.000 -0.010 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494