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 2br2_1_M 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 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.901 118.600 115.700 -0.002 0.000 2.442 2 S HA 0.935 5.405 4.470 -0.000 0.000 0.297 2 S C -0.823 173.775 174.600 -0.003 0.000 1.131 2 S CA 0.040 58.239 58.200 -0.003 0.000 1.092 2 S CB 0.801 63.999 63.200 -0.002 0.000 0.998 2 S HN 0.806 nan 8.310 nan 0.000 0.478 3 S N 2.990 118.688 115.700 -0.004 0.000 2.569 3 S HA 0.518 4.988 4.470 -0.000 0.000 0.280 3 S C -0.585 174.011 174.600 -0.006 0.000 1.111 3 S CA -0.951 57.246 58.200 -0.005 0.000 0.887 3 S CB 0.917 64.114 63.200 -0.005 0.000 1.095 3 S HN 0.652 nan 8.310 nan 0.000 0.476 4 T N 4.170 118.721 114.554 -0.006 0.000 2.778 4 T HA 0.178 4.528 4.350 -0.000 0.000 0.282 4 T C -2.176 172.518 174.700 -0.011 0.000 0.983 4 T CA -0.282 61.813 62.100 -0.008 0.000 1.193 4 T CB -0.820 68.044 68.868 -0.007 0.000 0.938 4 T HN 0.534 nan 8.240 nan 0.000 0.523 5 P HA 0.087 nan 4.420 nan 0.000 0.262 5 P C 0.703 177.991 177.300 -0.020 0.000 1.199 5 P CA -0.130 62.958 63.100 -0.019 0.000 0.763 5 P CB 0.661 32.346 31.700 -0.026 0.000 0.790 6 S N 2.231 117.920 115.700 -0.019 0.000 2.527 6 S HA -0.111 4.359 4.470 -0.000 0.000 0.222 6 S C 1.209 175.795 174.600 -0.022 0.000 0.985 6 S CA 0.419 58.608 58.200 -0.018 0.000 0.921 6 S CB -0.702 62.489 63.200 -0.014 0.000 0.772 6 S HN 0.472 nan 8.310 nan 0.000 0.529 7 N N 2.206 120.889 118.700 -0.028 0.000 2.415 7 N HA -0.067 4.673 4.740 -0.000 0.000 0.176 7 N C 0.882 176.367 175.510 -0.041 0.000 1.042 7 N CA 0.214 53.243 53.050 -0.035 0.000 0.902 7 N CB -0.759 37.704 38.487 -0.041 0.000 0.986 7 N HN 0.609 nan 8.380 nan 0.000 0.447 8 Q N 1.335 121.109 119.800 -0.043 0.000 2.394 8 Q HA -0.109 4.231 4.340 -0.000 0.000 0.303 8 Q C -0.754 175.221 176.000 -0.041 0.000 1.117 8 Q CA 0.625 56.398 55.803 -0.050 0.000 0.966 8 Q CB 0.096 28.808 28.738 -0.042 0.000 1.275 8 Q HN 0.348 nan 8.270 nan 0.000 0.429 9 N N 1.376 120.049 118.700 -0.045 0.000 2.448 9 N HA 0.226 4.966 4.740 -0.000 0.000 0.250 9 N C 0.071 175.566 175.510 -0.025 0.000 1.136 9 N CA 0.379 53.409 53.050 -0.034 0.000 0.953 9 N CB 0.189 38.654 38.487 -0.036 0.000 1.251 9 N HN 0.645 nan 8.380 nan 0.000 0.502 10 I N 2.179 122.737 120.570 -0.021 0.000 2.662 10 I HA 0.116 4.286 4.170 -0.000 0.000 0.285 10 I C 0.535 176.643 176.117 -0.016 0.000 1.161 10 I CA 0.059 61.349 61.300 -0.016 0.000 1.415 10 I CB -0.442 37.550 38.000 -0.014 0.000 1.385 10 I HN 0.601 nan 8.210 nan 0.000 0.552 11 I N 8.112 128.673 120.570 -0.015 0.000 2.330 11 I HA 0.592 4.762 4.170 -0.000 0.000 0.289 11 I C -1.992 174.115 176.117 -0.018 0.000 1.001 11 I CA -2.058 59.232 61.300 -0.017 0.000 1.193 11 I CB 1.601 39.591 38.000 -0.017 0.000 1.345 11 I HN 0.643 nan 8.210 nan 0.000 0.461 12 P HA 0.129 nan 4.420 nan 0.000 0.265 12 P C 0.873 178.160 177.300 -0.021 0.000 1.187 12 P CA -0.026 63.064 63.100 -0.017 0.000 0.766 12 P CB 0.590 32.280 31.700 -0.017 0.000 0.820 13 I N 1.493 122.053 120.570 -0.017 0.000 2.248 13 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 13 I C 1.731 177.833 176.117 -0.024 0.000 1.107 13 I CA 1.478 62.767 61.300 -0.018 0.000 1.373 13 I CB -0.678 37.315 38.000 -0.012 0.000 1.055 13 I HN 0.321 nan 8.210 nan 0.000 0.418 14 I N 0.518 121.074 120.570 -0.023 0.000 2.286 14 I HA -0.255 3.915 4.170 -0.000 0.000 0.248 14 I C 2.491 178.586 176.117 -0.037 0.000 1.115 14 I CA 1.623 62.907 61.300 -0.026 0.000 1.392 14 I CB -0.633 37.354 38.000 -0.021 0.000 1.065 14 I HN 0.126 nan 8.210 nan 0.000 0.418 15 K N 0.843 121.220 120.400 -0.039 0.000 2.116 15 K HA -0.151 4.169 4.320 -0.000 0.000 0.203 15 K C 2.238 178.794 176.600 -0.074 0.000 1.052 15 K CA 0.868 57.125 56.287 -0.051 0.000 0.952 15 K CB 0.017 32.492 32.500 -0.041 0.000 0.729 15 K HN 0.184 nan 8.250 nan 0.000 0.446 16 K N 1.222 121.582 120.400 -0.067 0.000 2.063 16 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 16 K C 1.612 178.144 176.600 -0.113 0.000 1.048 16 K CA 1.702 57.937 56.287 -0.087 0.000 0.928 16 K CB 0.068 32.538 32.500 -0.051 0.000 0.713 16 K HN 0.172 nan 8.250 nan 0.000 0.442 17 E N 0.006 120.160 120.200 -0.078 0.000 2.110 17 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 17 E C 2.007 178.546 176.600 -0.101 0.000 0.988 17 E CA 1.414 57.771 56.400 -0.072 0.000 0.804 17 E CB 0.078 29.753 29.700 -0.040 0.000 0.745 17 E HN 0.283 nan 8.360 nan 0.000 0.458 18 S N 1.020 116.659 115.700 -0.102 0.000 2.353 18 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 18 S C 2.067 176.559 174.600 -0.180 0.000 1.035 18 S CA 1.104 59.239 58.200 -0.110 0.000 1.025 18 S CB -0.296 62.851 63.200 -0.088 0.000 0.902 18 S HN 0.206 nan 8.310 nan 0.000 0.440 19 I N 1.257 121.673 120.570 -0.256 0.000 2.179 19 I HA -0.139 4.030 4.170 -0.000 0.000 0.242 19 I C 2.246 177.918 176.117 -0.741 0.000 1.088 19 I CA 0.896 61.914 61.300 -0.470 0.000 1.357 19 I CB -0.553 37.156 38.000 -0.485 0.000 1.051 19 I HN 0.133 nan 8.210 nan 0.000 0.409 20 V N 0.139 119.733 119.914 -0.533 0.000 2.407 20 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 20 V C 2.528 178.483 176.094 -0.231 0.000 1.055 20 V CA 2.110 64.173 62.300 -0.395 0.000 1.049 20 V CB -0.613 31.150 31.823 -0.100 0.000 0.662 20 V HN 0.379 nan 8.190 nan 0.000 0.455 21 S N -0.025 115.581 115.700 -0.157 0.000 2.383 21 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 21 S C 1.864 176.416 174.600 -0.081 0.000 1.030 21 S CA 1.487 59.638 58.200 -0.080 0.000 1.002 21 S CB -0.316 62.848 63.200 -0.059 0.000 0.829 21 S HN 0.478 nan 8.310 nan 0.000 0.467 22 L N -0.106 121.047 121.223 -0.118 0.000 2.044 22 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 22 L C 2.164 179.056 176.870 0.038 0.000 1.075 22 L CA 0.929 55.746 54.840 -0.038 0.000 0.747 22 L CB -0.563 41.478 42.059 -0.030 0.000 0.903 22 L HN 0.234 nan 8.230 nan 0.000 0.435 23 F N 0.649 120.422 119.950 -0.295 0.000 2.154 23 F HA -0.263 4.264 4.527 -0.000 0.000 0.301 23 F C 2.673 178.102 175.800 -0.617 0.000 1.087 23 F CA 1.327 59.006 58.000 -0.535 0.000 1.274 23 F CB -0.864 37.611 39.000 -0.874 0.000 1.009 23 F HN 0.255 nan 8.300 nan 0.000 0.485 24 E N 0.444 120.488 120.200 -0.259 0.000 2.204 24 E HA -0.172 4.177 4.350 -0.000 0.000 0.194 24 E C 1.352 177.966 176.600 0.022 0.000 0.989 24 E CA 0.783 57.158 56.400 -0.042 0.000 0.824 24 E CB 0.105 29.857 29.700 0.088 0.000 0.756 24 E HN 0.224 nan 8.360 nan 0.000 0.477 25 K N -0.466 119.931 120.400 -0.004 0.000 2.437 25 K HA 0.085 4.405 4.320 -0.000 0.000 0.198 25 K C 0.893 177.495 176.600 0.002 0.000 1.024 25 K CA 0.636 56.929 56.287 0.009 0.000 1.148 25 K CB 0.586 33.090 32.500 0.007 0.000 0.860 25 K HN 0.246 nan 8.250 nan 0.000 0.515 26 G N 2.101 110.890 108.800 -0.019 0.000 2.160 26 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 26 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 26 G C 0.009 174.888 174.900 -0.034 0.000 1.008 26 G CA 0.503 45.583 45.100 -0.034 0.000 0.724 26 G HN 0.427 nan 8.290 nan 0.000 0.514 27 I N -1.203 119.365 120.570 -0.003 0.000 3.042 27 I HA 0.786 4.956 4.170 -0.000 0.000 0.310 27 I C 0.091 176.268 176.117 0.100 0.000 1.117 27 I CA -1.623 59.689 61.300 0.020 0.000 1.003 27 I CB 1.388 39.399 38.000 0.018 0.000 1.228 27 I HN 0.107 nan 8.210 nan 0.000 0.443 28 R N 3.063 123.618 120.500 0.091 0.000 2.923 28 R HA 0.413 4.753 4.340 -0.000 0.000 0.252 28 R C 0.360 176.717 176.300 0.094 0.000 1.130 28 R CA -0.726 55.480 56.100 0.177 0.000 1.043 28 R CB 1.159 31.547 30.300 0.147 0.000 1.205 28 R HN 0.623 nan 8.270 nan 0.000 0.495 29 Q N 0.919 120.770 119.800 0.086 0.000 2.045 29 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 29 Q C 1.002 177.019 176.000 0.029 0.000 0.991 29 Q CA 2.294 58.118 55.803 0.034 0.000 0.851 29 Q CB -0.141 28.609 28.738 0.021 0.000 0.911 29 Q HN 0.609 nan 8.270 nan 0.000 0.418 30 D N -1.554 118.867 120.400 0.035 0.000 2.363 30 D HA 0.024 4.664 4.640 -0.000 0.000 0.226 30 D C 1.020 177.333 176.300 0.021 0.000 1.020 30 D CA 0.895 54.910 54.000 0.025 0.000 0.892 30 D CB 0.086 40.901 40.800 0.025 0.000 0.900 30 D HN 0.410 nan 8.370 nan 0.000 0.531 31 G N 0.723 109.537 108.800 0.024 0.000 2.195 31 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.246 31 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.246 31 G C 0.384 175.291 174.900 0.012 0.000 0.984 31 G CA 0.081 45.191 45.100 0.017 0.000 0.633 31 G HN 0.733 nan 8.290 nan 0.000 0.525 32 R N 0.503 121.009 120.500 0.010 0.000 2.577 32 R HA 0.704 5.044 4.340 -0.000 0.000 0.269 32 R C 0.261 176.549 176.300 -0.020 0.000 1.084 32 R CA -0.525 55.573 56.100 -0.002 0.000 1.163 32 R CB 1.021 31.319 30.300 -0.003 0.000 1.100 32 R HN 0.171 nan 8.270 nan 0.000 0.547 33 K N 0.633 121.016 120.400 -0.029 0.000 2.180 33 K HA 0.082 4.402 4.320 -0.000 0.000 0.251 33 K C 1.291 177.833 176.600 -0.096 0.000 1.014 33 K CA -0.314 55.942 56.287 -0.051 0.000 0.913 33 K CB 0.528 33.008 32.500 -0.034 0.000 1.008 33 K HN 0.502 nan 8.250 nan 0.000 0.490 34 L N 0.811 121.953 121.223 -0.136 0.000 2.265 34 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 34 L C 1.942 178.724 176.870 -0.146 0.000 1.117 34 L CA 1.410 56.124 54.840 -0.211 0.000 0.782 34 L CB -0.700 41.221 42.059 -0.230 0.000 0.914 34 L HN 0.827 nan 8.230 nan 0.000 0.441 35 T N -5.831 108.671 114.554 -0.086 0.000 3.069 35 T HA 0.119 4.469 4.350 -0.000 0.000 0.252 35 T C 0.440 175.127 174.700 -0.021 0.000 1.053 35 T CA -0.505 61.565 62.100 -0.051 0.000 0.964 35 T CB -0.062 68.790 68.868 -0.027 0.000 1.005 35 T HN -0.038 nan 8.240 nan 0.000 0.532 36 D N 1.400 121.780 120.400 -0.032 0.000 2.302 36 D HA 0.308 4.948 4.640 -0.000 0.000 0.248 36 D C -0.609 175.685 176.300 -0.009 0.000 1.094 36 D CA -0.315 53.693 54.000 0.013 0.000 0.897 36 D CB 0.544 41.347 40.800 0.006 0.000 1.200 36 D HN 0.261 nan 8.370 nan 0.000 0.429 37 Y N 1.103 121.400 120.300 -0.006 0.000 2.301 37 Y HA 0.162 4.712 4.550 0.000 0.000 0.328 37 Y C 1.529 177.431 175.900 0.004 0.000 1.242 37 Y CA 0.009 58.110 58.100 0.002 0.000 1.323 37 Y CB 0.793 39.257 38.460 0.006 0.000 1.266 37 Y HN 0.107 nan 8.280 nan 0.000 0.527 38 R N 2.552 123.133 120.500 0.134 0.000 2.726 38 R HA 0.180 4.520 4.340 -0.000 0.000 0.272 38 R C -2.341 174.036 176.300 0.129 0.000 1.097 38 R CA -1.514 54.646 56.100 0.100 0.000 1.198 38 R CB -0.387 29.949 30.300 0.060 0.000 1.114 38 R HN 0.396 nan 8.270 nan 0.000 0.550 39 P HA -0.015 nan 4.420 nan 0.000 0.268 39 P C -1.197 176.142 177.300 0.065 0.000 1.204 39 P CA -0.028 63.114 63.100 0.070 0.000 0.768 39 P CB 0.461 32.191 31.700 0.049 0.000 0.842 40 L N 2.839 124.100 121.223 0.063 0.000 2.333 40 L HA 0.517 4.857 4.340 -0.000 0.000 0.280 40 L C -0.569 176.295 176.870 -0.011 0.000 1.004 40 L CA 0.032 54.882 54.840 0.016 0.000 0.820 40 L CB 1.447 43.508 42.059 0.004 0.000 1.247 40 L HN 0.174 nan 8.230 nan 0.000 0.416 41 S N 5.822 121.468 115.700 -0.089 0.000 2.472 41 S HA 0.754 5.224 4.470 -0.000 0.000 0.303 41 S C -0.579 173.845 174.600 -0.294 0.000 1.099 41 S CA -0.413 57.712 58.200 -0.125 0.000 1.077 41 S CB 1.136 64.309 63.200 -0.046 0.000 1.031 41 S HN 0.525 nan 8.310 nan 0.000 0.487 42 I N 2.340 122.656 120.570 -0.422 0.000 2.478 42 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 42 I C -0.622 175.449 176.117 -0.077 0.000 1.042 42 I CA -0.437 60.680 61.300 -0.304 0.000 1.067 42 I CB 2.319 40.048 38.000 -0.450 0.000 1.233 42 I HN 0.420 nan 8.210 nan 0.000 0.431 43 T N 6.898 121.433 114.554 -0.033 0.000 2.788 43 T HA 0.534 4.884 4.350 -0.000 0.000 0.296 43 T C -0.010 174.736 174.700 0.077 0.000 1.009 43 T CA -0.447 61.682 62.100 0.049 0.000 0.949 43 T CB 0.764 69.680 68.868 0.079 0.000 0.946 43 T HN 0.259 nan 8.240 nan 0.000 0.453 44 L N 2.412 123.685 121.223 0.083 0.000 2.439 44 L HA 0.353 4.693 4.340 -0.000 0.000 0.261 44 L C 0.991 177.920 176.870 0.099 0.000 1.153 44 L CA -0.378 54.511 54.840 0.082 0.000 0.808 44 L CB 0.237 42.336 42.059 0.067 0.000 1.126 44 L HN 0.696 nan 8.230 nan 0.000 0.460 45 D N -0.251 120.201 120.400 0.088 0.000 2.772 45 D HA -0.307 4.333 4.640 -0.000 0.000 0.233 45 D C 0.528 176.874 176.300 0.077 0.000 1.143 45 D CA 0.825 54.865 54.000 0.068 0.000 0.700 45 D CB -0.862 39.962 40.800 0.039 0.000 1.076 45 D HN 0.571 nan 8.370 nan 0.000 0.430 46 Y N 0.163 120.466 120.300 0.006 0.000 2.220 46 Y HA 0.221 4.771 4.550 -0.000 0.000 0.291 46 Y C 1.388 177.286 175.900 -0.004 0.000 1.129 46 Y CA 1.493 59.594 58.100 0.001 0.000 1.161 46 Y CB 0.085 38.545 38.460 -0.000 0.000 0.997 46 Y HN 0.240 nan 8.280 nan 0.000 0.522 47 A N 1.478 124.346 122.820 0.081 0.000 2.391 47 A HA 0.250 4.570 4.320 -0.000 0.000 0.316 47 A C 0.995 178.562 177.584 -0.029 0.000 1.381 47 A CA -0.629 51.407 52.037 -0.002 0.000 0.998 47 A CB 0.129 19.164 19.000 0.059 0.000 1.147 47 A HN 0.276 nan 8.150 nan 0.000 0.545 48 K N 1.832 122.186 120.400 -0.077 0.000 2.147 48 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 48 K C 1.044 177.635 176.600 -0.015 0.000 1.049 48 K CA 1.493 57.752 56.287 -0.047 0.000 0.936 48 K CB 0.005 32.466 32.500 -0.066 0.000 0.722 48 K HN 0.680 nan 8.250 nan 0.000 0.446 49 K N 0.349 120.736 120.400 -0.021 0.000 2.404 49 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 49 K C 0.392 176.997 176.600 0.009 0.000 1.023 49 K CA -0.196 56.085 56.287 -0.010 0.000 1.094 49 K CB 0.493 32.977 32.500 -0.027 0.000 0.841 49 K HN 0.052 nan 8.250 nan 0.000 0.523 50 A N 0.967 123.797 122.820 0.017 0.000 2.332 50 A HA 0.075 4.395 4.320 -0.000 0.000 0.258 50 A C 0.213 177.836 177.584 0.066 0.000 1.087 50 A CA -0.380 51.680 52.037 0.038 0.000 0.802 50 A CB 0.374 19.396 19.000 0.036 0.000 1.042 50 A HN 0.072 nan 8.150 nan 0.000 0.489 51 D N 0.306 120.754 120.400 0.081 0.000 2.183 51 D HA 0.194 4.834 4.640 -0.000 0.000 0.203 51 D C 0.845 177.156 176.300 0.019 0.000 0.969 51 D CA 1.965 56.020 54.000 0.092 0.000 0.842 51 D CB 0.110 40.957 40.800 0.079 0.000 0.957 51 D HN 0.737 nan 8.370 nan 0.000 0.484 52 G N -0.908 107.905 108.800 0.021 0.000 2.759 52 G HA2 0.520 4.480 3.960 -0.000 0.000 0.297 52 G HA3 0.520 4.480 3.960 -0.000 0.000 0.297 52 G C -1.166 173.759 174.900 0.042 0.000 1.434 52 G CA -0.395 44.715 45.100 0.017 0.000 0.980 52 G HN 0.084 nan 8.290 nan 0.000 0.531 53 S N -0.760 114.973 115.700 0.056 0.000 2.596 53 S HA 0.941 5.411 4.470 -0.000 0.000 0.270 53 S C -0.694 173.954 174.600 0.081 0.000 1.155 53 S CA -0.342 57.902 58.200 0.074 0.000 0.827 53 S CB 1.992 65.247 63.200 0.091 0.000 1.130 53 S HN 2.353 nan 8.310 nan 0.000 0.467 54 A N 0.730 123.593 122.820 0.073 0.000 2.488 54 A HA 0.715 5.035 4.320 -0.000 0.000 0.295 54 A C -1.613 175.971 177.584 -0.001 0.000 1.045 54 A CA -0.578 51.485 52.037 0.044 0.000 0.703 54 A CB 1.408 20.424 19.000 0.027 0.000 1.271 54 A HN 1.258 nan 8.150 nan 0.000 0.400 55 L N 3.434 124.625 121.223 -0.053 0.000 2.262 55 L HA 0.669 5.009 4.340 -0.000 0.000 0.288 55 L C -1.037 175.747 176.870 -0.144 0.000 1.035 55 L CA -0.213 54.521 54.840 -0.177 0.000 0.820 55 L CB 1.308 43.100 42.059 -0.446 0.000 1.204 55 L HN 0.430 nan 8.230 nan 0.000 0.424 56 V N 5.590 125.433 119.914 -0.119 0.000 2.398 56 V HA 0.420 4.540 4.120 -0.000 0.000 0.286 56 V C -0.053 175.981 176.094 -0.100 0.000 1.026 56 V CA -0.709 61.523 62.300 -0.114 0.000 0.868 56 V CB 1.447 33.217 31.823 -0.087 0.000 0.982 56 V HN 0.633 nan 8.190 nan 0.000 0.443 57 K N 4.747 125.089 120.400 -0.096 0.000 2.316 57 K HA 0.531 4.851 4.320 -0.000 0.000 0.267 57 K C -1.099 175.478 176.600 -0.038 0.000 1.025 57 K CA -0.655 55.595 56.287 -0.062 0.000 0.896 57 K CB 1.570 34.039 32.500 -0.051 0.000 1.124 57 K HN 0.414 nan 8.250 nan 0.000 0.451 58 L N 3.717 124.930 121.223 -0.016 0.000 2.301 58 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 58 L C 0.576 177.462 176.870 0.026 0.000 1.022 58 L CA 0.720 55.575 54.840 0.025 0.000 0.854 58 L CB 0.487 42.578 42.059 0.053 0.000 1.226 58 L HN 0.890 nan 8.230 nan 0.000 0.429 59 G N 3.562 112.382 108.800 0.032 0.000 2.596 59 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.304 59 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.304 59 G C 0.677 175.585 174.900 0.013 0.000 1.189 59 G CA 0.727 45.842 45.100 0.024 0.000 0.986 59 G HN 1.107 nan 8.290 nan 0.000 0.548 60 T N -1.937 112.626 114.554 0.014 0.000 3.069 60 T HA 0.460 4.810 4.350 -0.000 0.000 0.252 60 T C 0.881 175.584 174.700 0.005 0.000 1.053 60 T CA 1.271 63.379 62.100 0.013 0.000 0.964 60 T CB 0.216 69.099 68.868 0.025 0.000 1.005 60 T HN 0.701 nan 8.240 nan 0.000 0.532 61 T N 3.624 118.171 114.554 -0.011 0.000 2.794 61 T HA 0.517 4.867 4.350 -0.000 0.000 0.296 61 T C -0.270 174.402 174.700 -0.047 0.000 0.949 61 T CA -0.060 62.013 62.100 -0.045 0.000 1.101 61 T CB 0.447 69.268 68.868 -0.078 0.000 0.905 61 T HN 0.323 nan 8.240 nan 0.000 0.516 62 M N 3.562 123.131 119.600 -0.051 0.000 2.321 62 M HA 0.545 5.025 4.480 -0.000 0.000 0.315 62 M C -1.156 175.112 176.300 -0.053 0.000 1.052 62 M CA -0.923 54.343 55.300 -0.056 0.000 0.936 62 M CB 2.224 34.792 32.600 -0.054 0.000 1.639 62 M HN 0.241 nan 8.290 nan 0.000 0.433 63 V N 3.958 123.837 119.914 -0.057 0.000 2.638 63 V HA 0.508 4.628 4.120 -0.000 0.000 0.306 63 V C -1.226 174.851 176.094 -0.029 0.000 1.052 63 V CA -0.786 61.497 62.300 -0.028 0.000 0.885 63 V CB 2.390 34.196 31.823 -0.029 0.000 0.999 63 V HN 0.698 nan 8.190 nan 0.000 0.424 64 L N 4.760 125.994 121.223 0.018 0.000 2.298 64 L HA 0.928 5.268 4.340 -0.000 0.000 0.284 64 L C 0.087 177.007 176.870 0.083 0.000 1.013 64 L CA -0.130 54.720 54.840 0.017 0.000 0.824 64 L CB 1.076 43.137 42.059 0.004 0.000 1.221 64 L HN 0.791 nan 8.230 nan 0.000 0.418 65 A N 3.409 126.269 122.820 0.067 0.000 2.324 65 A HA 0.941 5.261 4.320 -0.000 0.000 0.330 65 A C -0.115 177.517 177.584 0.080 0.000 1.165 65 A CA 0.040 52.131 52.037 0.090 0.000 0.813 65 A CB 1.243 20.288 19.000 0.075 0.000 1.197 65 A HN 0.943 nan 8.150 nan 0.000 0.484 66 G N 0.247 109.099 108.800 0.087 0.000 2.682 66 G HA2 0.620 4.580 3.960 -0.000 0.000 0.300 66 G HA3 0.620 4.580 3.960 -0.000 0.000 0.300 66 G C -0.480 174.472 174.900 0.088 0.000 1.391 66 G CA 0.101 45.244 45.100 0.071 0.000 0.990 66 G HN 1.169 nan 8.290 nan 0.000 0.501 67 T N -1.411 113.190 114.554 0.077 0.000 2.945 67 T HA 0.812 5.162 4.350 -0.000 0.000 0.286 67 T C -0.573 174.191 174.700 0.107 0.000 1.025 67 T CA -0.869 61.289 62.100 0.096 0.000 1.039 67 T CB 2.405 71.303 68.868 0.050 0.000 1.068 67 T HN 0.443 nan 8.240 nan 0.000 0.497 68 K N 1.002 121.503 120.400 0.168 0.000 2.581 68 K HA 0.617 4.937 4.320 -0.000 0.000 0.249 68 K C -1.884 174.888 176.600 0.286 0.000 0.966 68 K CA -0.509 55.887 56.287 0.181 0.000 0.811 68 K CB 1.399 33.977 32.500 0.130 0.000 1.223 68 K HN 0.524 nan 8.250 nan 0.000 0.438 69 L N 2.654 124.011 121.223 0.224 0.000 2.309 69 L HA 0.546 4.886 4.340 -0.000 0.000 0.282 69 L C -0.417 176.729 176.870 0.460 0.000 1.036 69 L CA 0.028 55.030 54.840 0.270 0.000 0.806 69 L CB 1.630 43.646 42.059 -0.072 0.000 1.220 69 L HN 0.625 nan 8.230 nan 0.000 0.429 70 E N 2.747 123.289 120.200 0.570 0.000 2.367 70 E HA 0.523 4.873 4.350 -0.000 0.000 0.273 70 E C -1.224 175.579 176.600 0.338 0.000 0.903 70 E CA -0.766 55.912 56.400 0.462 0.000 0.764 70 E CB 2.651 32.607 29.700 0.427 0.000 1.252 70 E HN 0.364 nan 8.360 nan 0.000 0.446 71 I N 2.192 122.818 120.570 0.093 0.000 2.315 71 I HA 0.260 4.430 4.170 -0.000 0.000 0.291 71 I C -0.435 175.653 176.117 -0.048 0.000 1.006 71 I CA -0.116 61.098 61.300 -0.144 0.000 1.265 71 I CB 0.672 38.492 38.000 -0.299 0.000 1.387 71 I HN 0.272 nan 8.210 nan 0.000 0.475 72 D N 4.728 125.085 120.400 -0.072 0.000 2.547 72 D HA 0.341 4.981 4.640 -0.000 0.000 0.231 72 D C -0.054 176.198 176.300 -0.080 0.000 1.099 72 D CA -0.498 53.480 54.000 -0.038 0.000 0.901 72 D CB 1.863 42.656 40.800 -0.012 0.000 1.478 72 D HN 0.416 nan 8.370 nan 0.000 0.471 73 K N 1.237 121.610 120.400 -0.045 0.000 2.382 73 K HA 0.382 4.702 4.320 -0.000 0.000 0.275 73 K C -2.384 174.172 176.600 -0.074 0.000 1.009 73 K CA -0.920 55.339 56.287 -0.048 0.000 0.970 73 K CB -0.806 31.688 32.500 -0.010 0.000 0.934 73 K HN 0.233 nan 8.250 nan 0.000 0.479 74 P HA 0.156 nan 4.420 nan 0.000 0.274 74 P C -0.763 176.512 177.300 -0.040 0.000 1.237 74 P CA -0.519 62.485 63.100 -0.160 0.000 0.793 74 P CB 0.082 31.711 31.700 -0.118 0.000 0.977 75 Y N -0.518 119.770 120.300 -0.021 0.000 2.717 75 Y HA 0.118 4.668 4.550 -0.000 0.000 0.330 75 Y C 2.404 178.296 175.900 -0.014 0.000 1.217 75 Y CA 0.293 58.383 58.100 -0.017 0.000 1.506 75 Y CB -1.531 36.917 38.460 -0.020 0.000 1.268 75 Y HN 0.579 nan 8.280 nan 0.000 0.561 76 E N 2.191 122.481 120.200 0.148 0.000 2.108 76 E HA -0.325 4.025 4.350 -0.000 0.000 0.203 76 E C 1.868 178.509 176.600 0.070 0.000 1.022 76 E CA 2.231 58.677 56.400 0.076 0.000 0.823 76 E CB -1.445 28.285 29.700 0.050 0.000 0.744 76 E HN 0.846 nan 8.360 nan 0.000 0.456 77 D N 0.119 120.571 120.400 0.086 0.000 2.182 77 D HA -0.038 4.602 4.640 -0.000 0.000 0.201 77 D C 1.825 178.167 176.300 0.069 0.000 0.986 77 D CA 1.949 55.989 54.000 0.066 0.000 0.847 77 D CB -0.584 40.248 40.800 0.054 0.000 0.942 77 D HN 0.809 nan 8.370 nan 0.000 0.467 78 T N -2.712 111.900 114.554 0.097 0.000 3.390 78 T HA 0.512 4.862 4.350 -0.000 0.000 0.351 78 T C -2.434 172.271 174.700 0.009 0.000 1.759 78 T CA -1.110 61.024 62.100 0.056 0.000 1.561 78 T CB 1.578 70.493 68.868 0.079 0.000 1.011 78 T HN 0.010 nan 8.240 nan 0.000 0.689 79 P HA 0.108 nan 4.420 nan 0.000 0.227 79 P C 0.518 177.800 177.300 -0.030 0.000 1.161 79 P CA 0.486 63.579 63.100 -0.013 0.000 0.788 79 P CB 0.200 31.898 31.700 -0.004 0.000 0.822 80 N N 0.253 118.938 118.700 -0.025 0.000 2.610 80 N HA 0.174 4.914 4.740 -0.000 0.000 0.309 80 N C -0.272 175.218 175.510 -0.033 0.000 1.536 80 N CA 0.117 53.150 53.050 -0.028 0.000 0.954 80 N CB 0.609 39.085 38.487 -0.018 0.000 1.310 80 N HN 0.292 nan 8.380 nan 0.000 0.502 81 Q N -0.728 119.041 119.800 -0.052 0.000 2.377 81 Q HA 0.479 4.819 4.340 -0.000 0.000 0.279 81 Q C -0.114 175.828 176.000 -0.098 0.000 1.049 81 Q CA -0.835 54.931 55.803 -0.060 0.000 0.825 81 Q CB 2.499 31.205 28.738 -0.054 0.000 1.401 81 Q HN 0.246 nan 8.270 nan 0.000 0.404 82 G N 1.123 109.878 108.800 -0.075 0.000 2.543 82 G HA2 0.419 4.379 3.960 -0.000 0.000 0.290 82 G HA3 0.419 4.379 3.960 -0.000 0.000 0.290 82 G C -0.433 174.375 174.900 -0.153 0.000 1.310 82 G CA -0.346 44.701 45.100 -0.088 0.000 1.025 82 G HN 0.509 nan 8.290 nan 0.000 0.502 83 N N -0.877 117.720 118.700 -0.173 0.000 2.272 83 N HA 0.467 5.207 4.740 -0.000 0.000 0.305 83 N C -1.551 173.858 175.510 -0.169 0.000 1.103 83 N CA -0.508 52.412 53.050 -0.216 0.000 0.791 83 N CB 2.561 40.838 38.487 -0.350 0.000 1.356 83 N HN 0.329 nan 8.380 nan 0.000 0.486 84 L N 1.831 122.972 121.223 -0.136 0.000 2.356 84 L HA 0.630 4.970 4.340 -0.000 0.000 0.277 84 L C -1.324 175.461 176.870 -0.141 0.000 0.996 84 L CA -0.391 54.373 54.840 -0.125 0.000 0.822 84 L CB 0.894 42.914 42.059 -0.066 0.000 1.256 84 L HN 0.492 nan 8.230 nan 0.000 0.413 85 I N 6.042 126.493 120.570 -0.199 0.000 2.439 85 I HA 0.418 4.588 4.170 -0.000 0.000 0.283 85 I C -0.840 175.279 176.117 0.003 0.000 1.023 85 I CA -0.809 60.394 61.300 -0.161 0.000 1.100 85 I CB 1.903 39.638 38.000 -0.442 0.000 1.238 85 I HN 0.251 nan 8.210 nan 0.000 0.445 86 V N 5.287 125.224 119.914 0.039 0.000 2.427 86 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 86 V C -0.320 175.835 176.094 0.102 0.000 1.034 86 V CA -0.571 61.775 62.300 0.077 0.000 0.893 86 V CB 1.706 33.558 31.823 0.049 0.000 0.982 86 V HN 0.724 nan 8.190 nan 0.000 0.452 87 N N 2.960 121.738 118.700 0.131 0.000 2.295 87 N HA 0.661 5.401 4.740 -0.000 0.000 0.293 87 N C -1.490 174.064 175.510 0.074 0.000 1.040 87 N CA -0.332 52.787 53.050 0.115 0.000 0.840 87 N CB 2.198 40.786 38.487 0.168 0.000 1.468 87 N HN 0.386 nan 8.380 nan 0.000 0.478 88 V N 2.377 122.299 119.914 0.014 0.000 2.540 88 V HA 0.497 4.617 4.120 -0.000 0.000 0.302 88 V C -0.625 175.388 176.094 -0.135 0.000 1.035 88 V CA -0.677 61.598 62.300 -0.042 0.000 0.873 88 V CB 1.710 33.522 31.823 -0.019 0.000 0.992 88 V HN 0.633 nan 8.190 nan 0.000 0.428 89 E N 4.790 124.810 120.200 -0.299 0.000 2.224 89 E HA 0.525 4.875 4.350 -0.000 0.000 0.265 89 E C -1.446 175.006 176.600 -0.248 0.000 0.878 89 E CA -0.685 55.492 56.400 -0.373 0.000 0.759 89 E CB 2.797 32.039 29.700 -0.763 0.000 1.164 89 E HN 0.489 nan 8.360 nan 0.000 0.414 90 L N 4.303 125.462 121.223 -0.106 0.000 2.264 90 L HA 0.313 4.653 4.340 -0.000 0.000 0.289 90 L C 1.043 177.914 176.870 0.001 0.000 1.044 90 L CA -0.228 54.612 54.840 -0.001 0.000 0.807 90 L CB 0.658 42.772 42.059 0.091 0.000 1.192 90 L HN 0.508 nan 8.230 nan 0.000 0.425 91 L N 1.819 123.060 121.223 0.030 0.000 2.316 91 L HA 0.197 4.537 4.340 -0.000 0.000 0.207 91 L C -0.751 176.151 176.870 0.054 0.000 1.070 91 L CA -0.258 54.607 54.840 0.041 0.000 0.820 91 L CB -1.269 40.834 42.059 0.072 0.000 0.992 91 L HN 0.554 nan 8.230 nan 0.000 0.466 105 E N -1.679 118.525 120.200 0.006 0.000 1.416 105 E HA -0.103 4.247 4.350 -0.000 0.000 0.227 105 E C 0.203 176.810 176.600 0.012 0.000 1.060 105 E CA 0.534 56.938 56.400 0.007 0.000 1.299 105 E CB -1.217 28.486 29.700 0.004 0.000 4.485 105 E HN 0.168 nan 8.360 nan 0.000 0.757 106 N N 1.331 120.042 118.700 0.019 0.000 2.216 106 N HA -0.025 4.715 4.740 -0.000 0.000 0.183 106 N C 1.705 177.233 175.510 0.030 0.000 1.017 106 N CA 1.371 54.441 53.050 0.033 0.000 0.861 106 N CB -0.094 38.428 38.487 0.058 0.000 0.986 106 N HN 0.310 nan 8.380 nan 0.000 0.428 107 A N 1.658 124.491 122.820 0.022 0.000 1.902 107 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 107 A C 2.318 179.906 177.584 0.005 0.000 1.181 107 A CA 0.856 52.897 52.037 0.006 0.000 0.623 107 A CB -0.625 18.368 19.000 -0.012 0.000 0.818 107 A HN 0.144 nan 8.150 nan 0.000 0.443 108 I N -0.631 119.943 120.570 0.008 0.000 2.179 108 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 108 I C 2.596 178.719 176.117 0.009 0.000 1.088 108 I CA 1.755 63.061 61.300 0.010 0.000 1.357 108 I CB -0.273 37.733 38.000 0.010 0.000 1.051 108 I HN 0.542 nan 8.210 nan 0.000 0.409 109 E N 1.307 121.512 120.200 0.008 0.000 2.058 109 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 109 E C 2.371 178.974 176.600 0.004 0.000 0.997 109 E CA 1.419 57.822 56.400 0.005 0.000 0.801 109 E CB -0.077 29.627 29.700 0.005 0.000 0.746 109 E HN 0.433 nan 8.360 nan 0.000 0.450 110 L N 0.528 121.755 121.223 0.008 0.000 2.012 110 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 110 L C 2.757 179.632 176.870 0.008 0.000 1.073 110 L CA 1.319 56.162 54.840 0.005 0.000 0.748 110 L CB -0.565 41.496 42.059 0.003 0.000 0.891 110 L HN 0.227 nan 8.230 nan 0.000 0.431 111 A N 0.229 123.056 122.820 0.012 0.000 1.873 111 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 111 A C 2.380 179.974 177.584 0.017 0.000 1.193 111 A CA 1.927 53.976 52.037 0.020 0.000 0.629 111 A CB -0.583 18.433 19.000 0.026 0.000 0.826 111 A HN 0.357 nan 8.150 nan 0.000 0.447 112 R N -0.807 119.700 120.500 0.012 0.000 2.081 112 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 112 R C 2.054 178.356 176.300 0.002 0.000 1.131 112 R CA 1.439 57.543 56.100 0.007 0.000 0.960 112 R CB -0.701 29.601 30.300 0.003 0.000 0.856 112 R HN 0.402 nan 8.270 nan 0.000 0.436 113 V N 0.749 120.662 119.914 -0.001 0.000 2.295 113 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 113 V C 2.416 178.510 176.094 0.000 0.000 1.049 113 V CA 1.598 63.893 62.300 -0.008 0.000 1.024 113 V CB -0.342 31.472 31.823 -0.015 0.000 0.648 113 V HN 0.114 nan 8.190 nan 0.000 0.447 114 V N 0.376 120.296 119.914 0.009 0.000 2.261 114 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 114 V C 2.445 178.551 176.094 0.021 0.000 1.047 114 V CA 2.423 64.735 62.300 0.019 0.000 1.015 114 V CB -0.724 31.115 31.823 0.025 0.000 0.642 114 V HN 0.692 nan 8.190 nan 0.000 0.446 115 D N 0.047 120.458 120.400 0.018 0.000 2.127 115 D HA -0.267 4.373 4.640 -0.000 0.000 0.190 115 D C 2.368 178.677 176.300 0.014 0.000 1.000 115 D CA 1.965 55.974 54.000 0.016 0.000 0.839 115 D CB -0.109 40.699 40.800 0.013 0.000 0.955 115 D HN 0.310 nan 8.370 nan 0.000 0.446 116 R N -0.097 120.408 120.500 0.009 0.000 2.103 116 R HA -0.154 4.186 4.340 -0.000 0.000 0.242 116 R C 2.614 178.922 176.300 0.012 0.000 1.142 116 R CA 1.890 57.994 56.100 0.007 0.000 0.960 116 R CB -0.265 30.033 30.300 -0.003 0.000 0.858 116 R HN 0.291 nan 8.270 nan 0.000 0.439 117 S N -0.114 115.595 115.700 0.015 0.000 2.461 117 S HA -0.009 4.461 4.470 -0.000 0.000 0.228 117 S C 1.952 176.582 174.600 0.050 0.000 1.005 117 S CA 0.486 58.701 58.200 0.024 0.000 0.942 117 S CB -0.122 63.088 63.200 0.017 0.000 0.776 117 S HN 0.226 nan 8.310 nan 0.000 0.514 118 L N 0.511 121.762 121.223 0.045 0.000 2.095 118 L HA 0.175 4.515 4.340 -0.000 0.000 0.204 118 L C 3.112 180.006 176.870 0.041 0.000 1.080 118 L CA 1.145 56.016 54.840 0.052 0.000 0.759 118 L CB -0.389 41.691 42.059 0.035 0.000 0.914 118 L HN 0.280 nan 8.230 nan 0.000 0.439 119 R N 0.184 120.701 120.500 0.027 0.000 2.062 119 R HA -0.126 4.214 4.340 -0.000 0.000 0.226 119 R C 1.783 178.100 176.300 0.029 0.000 1.125 119 R CA 1.564 57.675 56.100 0.019 0.000 0.966 119 R CB 0.021 30.328 30.300 0.012 0.000 0.861 119 R HN 0.253 nan 8.270 nan 0.000 0.433 120 D N -0.152 120.268 120.400 0.033 0.000 2.224 120 D HA -0.095 4.545 4.640 -0.000 0.000 0.205 120 D C 1.823 178.159 176.300 0.060 0.000 0.965 120 D CA 1.451 55.472 54.000 0.036 0.000 0.852 120 D CB -0.019 40.795 40.800 0.023 0.000 0.947 120 D HN 0.295 nan 8.370 nan 0.000 0.494 121 S N 0.436 116.188 115.700 0.087 0.000 2.481 121 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 121 S C 0.849 175.582 174.600 0.222 0.000 0.996 121 S CA 0.161 58.457 58.200 0.161 0.000 0.942 121 S CB -0.256 63.068 63.200 0.206 0.000 0.768 121 S HN 0.170 nan 8.310 nan 0.000 0.520 122 K N 0.261 120.728 120.400 0.112 0.000 3.096 122 K HA -0.209 4.111 4.320 -0.000 0.000 0.266 122 K C 1.003 177.559 176.600 -0.073 0.000 1.043 122 K CA 0.473 56.781 56.287 0.034 0.000 0.758 122 K CB -2.246 30.277 32.500 0.040 0.000 1.260 122 K HN 0.573 nan 8.250 nan 0.000 0.481 123 A N 0.355 123.173 122.820 -0.005 0.000 1.897 123 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 123 A C 0.949 178.411 177.584 -0.204 0.000 1.181 123 A CA 0.874 52.833 52.037 -0.131 0.000 0.620 123 A CB 0.131 19.209 19.000 0.129 0.000 0.821 123 A HN 0.326 nan 8.150 nan 0.000 0.443 124 L N 0.536 121.687 121.223 -0.120 0.000 2.272 124 L HA 0.459 4.799 4.340 -0.000 0.000 0.289 124 L C -1.020 175.783 176.870 -0.113 0.000 1.032 124 L CA -0.722 54.035 54.840 -0.137 0.000 0.810 124 L CB 1.305 43.301 42.059 -0.105 0.000 1.205 124 L HN 0.137 nan 8.230 nan 0.000 0.422 125 D N 4.726 125.051 120.400 -0.125 0.000 2.422 125 D HA 0.127 4.767 4.640 -0.000 0.000 0.227 125 D C 1.079 177.341 176.300 -0.064 0.000 1.190 125 D CA 0.052 53.998 54.000 -0.090 0.000 0.905 125 D CB 0.586 41.330 40.800 -0.094 0.000 1.034 125 D HN 0.679 nan 8.370 nan 0.000 0.507 126 L N 2.522 123.715 121.223 -0.050 0.000 2.191 126 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 126 L C 2.435 179.287 176.870 -0.029 0.000 1.103 126 L CA 1.353 56.169 54.840 -0.040 0.000 0.769 126 L CB -0.532 41.502 42.059 -0.041 0.000 0.908 126 L HN 0.459 nan 8.230 nan 0.000 0.438 127 T N -3.437 111.101 114.554 -0.027 0.000 3.035 127 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 127 T C 1.542 176.235 174.700 -0.012 0.000 1.109 127 T CA 0.672 62.760 62.100 -0.020 0.000 1.119 127 T CB -0.138 68.720 68.868 -0.018 0.000 0.900 127 T HN 0.262 nan 8.240 nan 0.000 0.503 128 K N 0.467 120.859 120.400 -0.013 0.000 2.437 128 K HA 0.369 4.689 4.320 -0.000 0.000 0.198 128 K C 0.851 177.474 176.600 0.038 0.000 1.024 128 K CA -0.071 56.216 56.287 -0.000 0.000 1.148 128 K CB 0.082 32.569 32.500 -0.022 0.000 0.860 128 K HN 0.378 nan 8.250 nan 0.000 0.515 129 L N 0.984 122.240 121.223 0.056 0.000 2.700 129 L HA 0.143 4.483 4.340 -0.000 0.000 0.234 129 L C -0.073 176.886 176.870 0.149 0.000 1.156 129 L CA -0.245 54.694 54.840 0.166 0.000 0.946 129 L CB 0.723 42.861 42.059 0.131 0.000 1.216 129 L HN -0.126 nan 8.230 nan 0.000 0.493 130 V N 0.637 120.582 119.914 0.051 0.000 2.583 130 V HA 0.123 4.243 4.120 -0.000 0.000 0.287 130 V C 1.060 177.137 176.094 -0.029 0.000 1.051 130 V CA 0.209 62.499 62.300 -0.016 0.000 1.010 130 V CB 1.942 33.750 31.823 -0.025 0.000 0.988 130 V HN 0.170 nan 8.190 nan 0.000 0.478 131 I N 1.994 122.495 120.570 -0.114 0.000 3.325 131 I HA 0.226 4.396 4.170 -0.000 0.000 0.237 131 I C 0.865 176.927 176.117 -0.091 0.000 1.068 131 I CA 0.323 61.545 61.300 -0.130 0.000 1.511 131 I CB 0.218 38.048 38.000 -0.284 0.000 1.409 131 I HN 0.520 nan 8.210 nan 0.000 0.464 132 E N 2.249 122.385 120.200 -0.106 0.000 2.102 132 E HA 0.281 4.631 4.350 -0.000 0.000 0.263 132 E C -2.365 174.196 176.600 -0.065 0.000 0.894 132 E CA -2.130 54.226 56.400 -0.073 0.000 0.746 132 E CB 1.352 31.009 29.700 -0.072 0.000 1.129 132 E HN -0.028 nan 8.360 nan 0.000 0.416 133 P HA -0.104 nan 4.420 nan 0.000 0.258 133 P C 0.745 178.022 177.300 -0.038 0.000 1.172 133 P CA 1.095 64.171 63.100 -0.041 0.000 0.762 133 P CB 0.348 32.032 31.700 -0.028 0.000 0.764 134 G N 1.766 110.541 108.800 -0.041 0.000 2.212 134 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.266 134 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.266 134 G C 1.029 175.907 174.900 -0.036 0.000 0.978 134 G CA 0.879 45.960 45.100 -0.033 0.000 0.632 134 G HN 0.806 nan 8.290 nan 0.000 0.537 135 K N -0.889 119.481 120.400 -0.049 0.000 2.325 135 K HA 0.754 5.074 4.320 -0.000 0.000 0.203 135 K C 1.151 177.706 176.600 -0.076 0.000 1.128 135 K CA 2.019 58.274 56.287 -0.053 0.000 0.931 135 K CB 0.220 32.690 32.500 -0.049 0.000 1.125 135 K HN 2.055 nan 8.250 nan 0.000 0.487 136 S N -0.324 115.313 115.700 -0.104 0.000 2.566 136 S HA 0.622 5.092 4.470 -0.000 0.000 0.273 136 S C -0.569 173.912 174.600 -0.199 0.000 1.157 136 S CA -0.077 58.031 58.200 -0.153 0.000 0.938 136 S CB 0.797 63.891 63.200 -0.176 0.000 1.087 136 S HN 1.178 nan 8.310 nan 0.000 0.474 137 V N -0.848 118.935 119.914 -0.218 0.000 3.130 137 V HA 0.812 4.932 4.120 -0.000 0.000 0.310 137 V C -1.288 174.670 176.094 -0.227 0.000 1.158 137 V CA -1.519 60.653 62.300 -0.213 0.000 1.029 137 V CB 0.908 32.649 31.823 -0.138 0.000 1.057 137 V HN 0.983 nan 8.190 nan 0.000 0.436 138 W N 0.433 121.692 121.300 -0.067 0.000 2.287 138 W HA 0.616 5.276 4.660 -0.000 0.000 0.313 138 W C 0.313 176.770 176.519 -0.103 0.000 1.267 138 W CA -0.040 57.273 57.345 -0.053 0.000 1.201 138 W CB 1.443 30.878 29.460 -0.040 0.000 1.196 138 W HN 0.617 nan 8.180 nan 0.000 0.536 139 T N 3.196 117.869 114.554 0.198 0.000 2.749 139 T HA 0.312 4.662 4.350 -0.000 0.000 0.287 139 T C -0.434 174.262 174.700 -0.007 0.000 0.970 139 T CA -0.630 61.445 62.100 -0.041 0.000 0.980 139 T CB 0.809 69.570 68.868 -0.178 0.000 0.924 139 T HN 0.058 nan 8.240 nan 0.000 0.456 140 V N 4.469 124.320 119.914 -0.104 0.000 2.334 140 V HA 0.248 4.368 4.120 -0.000 0.000 0.267 140 V C -0.582 175.458 176.094 -0.089 0.000 1.040 140 V CA -1.007 61.268 62.300 -0.042 0.000 0.866 140 V CB 0.006 31.797 31.823 -0.053 0.000 1.019 140 V HN 0.842 nan 8.190 nan 0.000 0.468 141 W N 5.695 127.026 121.300 0.053 0.000 2.387 141 W HA 0.525 5.185 4.660 -0.000 0.000 0.310 141 W C -0.182 176.366 176.519 0.049 0.000 1.181 141 W CA -0.457 56.923 57.345 0.058 0.000 1.333 141 W CB 0.902 30.402 29.460 0.067 0.000 1.286 141 W HN 0.375 nan 8.180 nan 0.000 0.455 142 L N 5.607 126.975 121.223 0.241 0.000 2.276 142 L HA 0.431 4.771 4.340 -0.000 0.000 0.286 142 L C -0.692 176.300 176.870 0.204 0.000 1.024 142 L CA -0.251 54.694 54.840 0.174 0.000 0.826 142 L CB 0.449 42.569 42.059 0.101 0.000 1.211 142 L HN 0.289 nan 8.230 nan 0.000 0.422 143 D N 5.032 125.557 120.400 0.208 0.000 2.344 143 D HA 0.356 4.996 4.640 -0.000 0.000 0.239 143 D C -0.940 175.522 176.300 0.270 0.000 1.064 143 D CA -0.166 53.987 54.000 0.255 0.000 0.829 143 D CB 2.537 43.504 40.800 0.278 0.000 1.129 143 D HN 0.251 nan 8.370 nan 0.000 0.506 144 V N 3.529 123.596 119.914 0.257 0.000 2.357 144 V HA 0.217 4.337 4.120 -0.000 0.000 0.284 144 V C -0.900 175.331 176.094 0.229 0.000 1.018 144 V CA -0.705 61.721 62.300 0.209 0.000 0.841 144 V CB 0.743 32.625 31.823 0.099 0.000 0.991 144 V HN 0.393 nan 8.190 nan 0.000 0.437 145 Y N 3.320 123.633 120.300 0.022 0.000 2.334 145 Y HA 0.470 5.020 4.550 0.000 0.000 0.336 145 Y C 0.218 176.117 175.900 -0.000 0.000 0.960 145 Y CA -0.873 57.239 58.100 0.019 0.000 1.164 145 Y CB 1.945 40.420 38.460 0.026 0.000 1.155 145 Y HN 0.401 nan 8.280 nan 0.000 0.478 146 V N 6.527 126.461 119.914 0.033 0.000 2.405 146 V HA 0.051 4.171 4.120 -0.000 0.000 0.264 146 V C 0.915 177.036 176.094 0.046 0.000 1.048 146 V CA 0.229 62.531 62.300 0.004 0.000 0.966 146 V CB 0.405 32.191 31.823 -0.061 0.000 1.015 146 V HN 0.832 nan 8.190 nan 0.000 0.477 147 L N 2.385 123.636 121.223 0.047 0.000 2.354 147 L HA 0.366 4.706 4.340 -0.000 0.000 0.212 147 L C 0.365 177.268 176.870 0.054 0.000 1.091 147 L CA 0.617 55.494 54.840 0.062 0.000 0.828 147 L CB 0.273 42.358 42.059 0.044 0.000 0.973 147 L HN 0.563 nan 8.230 nan 0.000 0.461 148 D N -1.092 119.329 120.400 0.035 0.000 2.736 148 D HA 0.161 4.801 4.640 -0.000 0.000 0.243 148 D C -1.523 174.810 176.300 0.054 0.000 1.304 148 D CA -0.441 53.591 54.000 0.053 0.000 0.934 148 D CB 1.205 42.021 40.800 0.026 0.000 1.382 148 D HN -0.094 nan 8.370 nan 0.000 0.571 149 Y N 2.292 122.596 120.300 0.007 0.000 2.595 149 Y HA 0.460 5.010 4.550 -0.000 0.000 0.347 149 Y C 1.201 177.105 175.900 0.007 0.000 1.025 149 Y CA -0.088 58.016 58.100 0.006 0.000 1.295 149 Y CB 1.013 39.475 38.460 0.003 0.000 1.147 149 Y HN 0.553 nan 8.280 nan 0.000 0.515 150 G N 2.814 111.672 108.800 0.097 0.000 3.774 150 G HA2 0.443 4.403 3.960 -0.000 0.000 0.287 150 G HA3 0.443 4.403 3.960 -0.000 0.000 0.287 150 G C 0.217 175.168 174.900 0.084 0.000 1.030 150 G CA 0.041 45.202 45.100 0.101 0.000 0.824 150 G HN 1.046 nan 8.290 nan 0.000 0.518 151 G N 0.513 109.379 108.800 0.108 0.000 2.719 151 G HA2 0.168 4.128 3.960 -0.000 0.000 0.686 151 G HA3 0.168 4.128 3.960 -0.000 0.000 0.686 151 G C 0.042 174.927 174.900 -0.025 0.000 1.201 151 G CA 0.042 45.193 45.100 0.085 0.000 0.768 151 G HN 1.342 nan 8.290 nan 0.000 0.629 152 N N -0.819 117.875 118.700 -0.011 0.000 2.714 152 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 152 N C 1.460 176.925 175.510 -0.075 0.000 1.024 152 N CA 1.706 54.739 53.050 -0.029 0.000 0.726 152 N CB -0.970 37.502 38.487 -0.025 0.000 0.908 152 N HN 1.414 nan 8.380 nan 0.000 0.542 153 V N -0.015 119.795 119.914 -0.173 0.000 2.407 153 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 153 V C 2.339 178.369 176.094 -0.106 0.000 1.055 153 V CA 1.867 64.022 62.300 -0.242 0.000 1.049 153 V CB -0.477 31.059 31.823 -0.477 0.000 0.662 153 V HN 0.576 nan 8.190 nan 0.000 0.455 154 L N 0.644 121.835 121.223 -0.053 0.000 1.989 154 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 154 L C 2.079 178.959 176.870 0.016 0.000 1.071 154 L CA 2.295 57.127 54.840 -0.013 0.000 0.749 154 L CB -0.979 41.081 42.059 0.002 0.000 0.890 154 L HN 0.329 nan 8.230 nan 0.000 0.431 155 D N -0.140 120.287 120.400 0.046 0.000 2.144 155 D HA -0.145 4.495 4.640 -0.000 0.000 0.199 155 D C 2.200 178.539 176.300 0.065 0.000 0.984 155 D CA 1.508 55.567 54.000 0.098 0.000 0.834 155 D CB -0.325 40.601 40.800 0.210 0.000 0.955 155 D HN 0.526 nan 8.370 nan 0.000 0.465 156 A N 0.115 122.954 122.820 0.032 0.000 1.930 156 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 156 A C 2.447 180.026 177.584 -0.008 0.000 1.175 156 A CA 1.070 53.108 52.037 0.002 0.000 0.627 156 A CB -0.864 18.117 19.000 -0.031 0.000 0.815 156 A HN 0.344 nan 8.150 nan 0.000 0.443 157 C N -1.115 118.179 119.300 -0.010 0.000 2.446 157 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 157 C C 3.043 178.044 174.990 0.019 0.000 1.275 157 C CA 1.567 60.585 59.018 0.001 0.000 1.727 157 C CB -1.379 26.358 27.740 -0.005 0.000 2.010 157 C HN 0.645 nan 8.230 nan 0.000 0.486 158 T N 1.466 116.035 114.554 0.026 0.000 2.777 158 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 158 T C 1.717 176.439 174.700 0.037 0.000 1.040 158 T CA 1.160 63.283 62.100 0.038 0.000 1.141 158 T CB -0.268 68.628 68.868 0.047 0.000 0.868 158 T HN 0.451 nan 8.240 nan 0.000 0.444 159 L N 0.785 122.020 121.223 0.020 0.000 2.017 159 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 159 L C 3.067 179.939 176.870 0.004 0.000 1.073 159 L CA 1.308 56.148 54.840 0.000 0.000 0.745 159 L CB -0.702 41.339 42.059 -0.031 0.000 0.894 159 L HN 0.238 nan 8.230 nan 0.000 0.432 160 A N -0.583 122.239 122.820 0.003 0.000 1.877 160 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 160 A C 2.510 180.118 177.584 0.040 0.000 1.186 160 A CA 2.157 54.200 52.037 0.011 0.000 0.620 160 A CB -0.721 18.284 19.000 0.009 0.000 0.822 160 A HN 0.376 nan 8.150 nan 0.000 0.443 161 S N -0.414 115.314 115.700 0.048 0.000 2.351 161 S HA -0.167 4.303 4.470 -0.000 0.000 0.220 161 S C 1.937 176.584 174.600 0.078 0.000 1.035 161 S CA 1.613 59.850 58.200 0.061 0.000 1.031 161 S CB -0.661 62.573 63.200 0.056 0.000 0.928 161 S HN 0.344 nan 8.310 nan 0.000 0.433 162 V N 2.088 122.059 119.914 0.094 0.000 2.287 162 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 162 V C 2.653 178.875 176.094 0.213 0.000 1.053 162 V CA 1.788 64.186 62.300 0.162 0.000 1.027 162 V CB -1.292 30.624 31.823 0.155 0.000 0.646 162 V HN 0.554 nan 8.190 nan 0.000 0.447 163 A N -0.039 122.854 122.820 0.123 0.000 1.908 163 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 163 A C 2.425 180.083 177.584 0.123 0.000 1.181 163 A CA 2.257 54.359 52.037 0.109 0.000 0.627 163 A CB -0.840 18.181 19.000 0.037 0.000 0.818 163 A HN 0.594 nan 8.150 nan 0.000 0.445 164 A N -0.440 122.434 122.820 0.089 0.000 1.933 164 A HA -0.013 4.307 4.320 -0.000 0.000 0.218 164 A C 2.180 179.797 177.584 0.055 0.000 1.175 164 A CA 1.458 53.537 52.037 0.070 0.000 0.628 164 A CB -0.567 18.471 19.000 0.063 0.000 0.814 164 A HN 0.475 nan 8.150 nan 0.000 0.444 165 L N -2.360 118.895 121.223 0.054 0.000 2.017 165 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 165 L C 2.540 179.365 176.870 -0.075 0.000 1.073 165 L CA 1.519 56.341 54.840 -0.029 0.000 0.745 165 L CB -0.636 41.390 42.059 -0.055 0.000 0.894 165 L HN 0.457 nan 8.230 nan 0.000 0.432 166 Y N -0.415 119.872 120.300 -0.021 0.000 2.333 166 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 166 Y C 2.508 178.389 175.900 -0.032 0.000 1.144 166 Y CA 1.499 59.584 58.100 -0.025 0.000 1.228 166 Y CB -0.295 38.161 38.460 -0.007 0.000 0.985 166 Y HN 0.281 nan 8.280 nan 0.000 0.542 167 N N -0.240 118.529 118.700 0.114 0.000 2.494 167 N HA -0.069 4.671 4.740 -0.000 0.000 0.182 167 N C -0.242 175.262 175.510 -0.011 0.000 1.076 167 N CA 0.293 53.376 53.050 0.054 0.000 0.908 167 N CB 0.113 38.636 38.487 0.060 0.000 0.967 167 N HN 0.122 nan 8.380 nan 0.000 0.449 168 T N 1.764 116.288 114.554 -0.050 0.000 2.888 168 T HA 0.088 4.438 4.350 -0.000 0.000 0.301 168 T C -0.011 174.580 174.700 -0.182 0.000 1.001 168 T CA 0.284 62.319 62.100 -0.109 0.000 1.147 168 T CB 0.996 69.784 68.868 -0.134 0.000 0.931 168 T HN 0.020 nan 8.240 nan 0.000 0.541 169 K N 2.431 122.685 120.400 -0.244 0.000 2.183 169 K HA 0.501 4.821 4.320 -0.000 0.000 0.274 169 K C -0.586 175.637 176.600 -0.629 0.000 1.009 169 K CA -0.470 55.571 56.287 -0.410 0.000 0.888 169 K CB 1.212 33.434 32.500 -0.465 0.000 1.078 169 K HN 0.320 nan 8.250 nan 0.000 0.459 170 V N 4.402 123.971 119.914 -0.576 0.000 2.481 170 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 170 V C -0.486 175.282 176.094 -0.543 0.000 1.042 170 V CA -0.769 61.173 62.300 -0.596 0.000 0.928 170 V CB 0.428 31.973 31.823 -0.464 0.000 0.986 170 V HN 0.574 nan 8.190 nan 0.000 0.462 171 Y N 1.515 121.754 120.300 -0.101 0.000 2.545 171 Y HA 0.617 5.167 4.550 -0.000 0.000 0.324 171 Y C 0.852 176.838 175.900 0.144 0.000 1.220 171 Y CA -0.679 57.445 58.100 0.041 0.000 1.290 171 Y CB 0.694 39.195 38.460 0.069 0.000 1.355 171 Y HN 0.610 nan 8.280 nan 0.000 0.516 172 K N 0.326 120.912 120.400 0.309 0.000 2.382 172 K HA 0.516 4.836 4.320 -0.000 0.000 0.275 172 K C -0.922 175.811 176.600 0.222 0.000 1.009 172 K CA -0.435 55.980 56.287 0.212 0.000 0.970 172 K CB -0.110 32.476 32.500 0.144 0.000 0.934 172 K HN 0.499 nan 8.250 nan 0.000 0.479 173 V N 1.815 121.829 119.914 0.168 0.000 2.334 173 V HA 0.551 4.671 4.120 -0.000 0.000 0.281 173 V C 0.520 176.643 176.094 0.049 0.000 1.016 173 V CA -0.665 61.696 62.300 0.102 0.000 0.832 173 V CB 0.712 32.568 31.823 0.055 0.000 0.999 173 V HN 0.989 nan 8.190 nan 0.000 0.439 174 E N 3.055 123.275 120.200 0.034 0.000 2.152 174 E HA 0.646 4.996 4.350 -0.000 0.000 0.285 174 E C 0.058 176.655 176.600 -0.004 0.000 1.043 174 E CA 0.209 56.619 56.400 0.017 0.000 0.839 174 E CB 1.160 30.871 29.700 0.018 0.000 1.069 174 E HN 1.023 nan 8.360 nan 0.000 0.399 181 S N 0.284 115.965 115.700 -0.031 0.000 2.536 181 S HA 0.822 5.292 4.470 -0.000 0.000 0.287 181 S C -0.685 173.923 174.600 0.014 0.000 1.101 181 S CA -0.296 57.898 58.200 -0.009 0.000 0.950 181 S CB 1.741 64.940 63.200 -0.003 0.000 1.056 181 S HN 1.522 nan 8.310 nan 0.000 0.481 182 V N 3.405 123.342 119.914 0.039 0.000 2.370 182 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 182 V C 0.311 176.439 176.094 0.057 0.000 1.029 182 V CA -0.980 61.381 62.300 0.103 0.000 0.870 182 V CB 1.202 33.127 31.823 0.171 0.000 0.984 182 V HN 0.917 nan 8.190 nan 0.000 0.451 183 N N 4.211 122.959 118.700 0.080 0.000 2.558 183 N HA 0.216 4.956 4.740 -0.000 0.000 0.233 183 N C 0.634 176.136 175.510 -0.012 0.000 1.038 183 N CA -0.476 52.594 53.050 0.032 0.000 0.934 183 N CB 0.609 39.129 38.487 0.055 0.000 1.175 183 N HN 0.597 nan 8.380 nan 0.000 0.512 184 K N 1.668 121.959 120.400 -0.181 0.000 2.551 184 K HA -0.014 4.306 4.320 -0.000 0.000 0.192 184 K C 0.139 176.534 176.600 -0.342 0.000 1.027 184 K CA 0.362 56.308 56.287 -0.569 0.000 1.059 184 K CB 0.053 32.189 32.500 -0.606 0.000 0.831 184 K HN 0.603 nan 8.250 nan 0.000 0.508 185 N N -0.567 118.097 118.700 -0.060 0.000 2.235 185 N HA 0.009 4.749 4.740 -0.000 0.000 0.231 185 N C -0.510 175.065 175.510 0.109 0.000 1.177 185 N CA -0.044 53.030 53.050 0.040 0.000 0.874 185 N CB 0.379 38.870 38.487 0.006 0.000 1.097 185 N HN 0.029 nan 8.380 nan 0.000 0.518 186 E N 0.431 120.733 120.200 0.171 0.000 2.207 186 E HA 0.496 4.846 4.350 -0.000 0.000 0.250 186 E C -0.955 175.782 176.600 0.228 0.000 0.890 186 E CA -0.863 55.632 56.400 0.158 0.000 0.749 186 E CB 0.856 30.621 29.700 0.108 0.000 1.193 186 E HN 0.162 nan 8.360 nan 0.000 0.423 187 V N 3.420 123.419 119.914 0.143 0.000 2.470 187 V HA 0.056 4.176 4.120 -0.000 0.000 0.276 187 V C 1.322 177.396 176.094 -0.033 0.000 1.040 187 V CA 0.092 62.379 62.300 -0.022 0.000 1.008 187 V CB 1.125 32.895 31.823 -0.090 0.000 0.990 187 V HN 0.755 nan 8.190 nan 0.000 0.477 188 V N 4.310 124.186 119.914 -0.063 0.000 2.795 188 V HA 0.448 4.568 4.120 -0.000 0.000 0.243 188 V C 1.120 177.179 176.094 -0.058 0.000 1.069 188 V CA 1.661 63.946 62.300 -0.025 0.000 1.089 188 V CB 0.469 32.309 31.823 0.030 0.000 0.756 188 V HN 1.030 nan 8.190 nan 0.000 0.471 189 G N -0.924 107.805 108.800 -0.119 0.000 2.450 189 G HA2 0.359 4.319 3.960 -0.000 0.000 0.273 189 G HA3 0.359 4.319 3.960 -0.000 0.000 0.273 189 G C -1.517 173.281 174.900 -0.171 0.000 1.221 189 G CA -0.612 44.419 45.100 -0.116 0.000 0.900 189 G HN 0.024 nan 8.290 nan 0.000 0.483 190 K N -0.785 119.524 120.400 -0.153 0.000 2.346 190 K HA 0.638 4.958 4.320 -0.000 0.000 0.238 190 K C -1.057 175.419 176.600 -0.207 0.000 1.039 190 K CA -0.951 55.229 56.287 -0.178 0.000 0.861 190 K CB 2.102 34.525 32.500 -0.128 0.000 1.278 190 K HN 0.196 nan 8.250 nan 0.000 0.460 191 L N 2.931 124.010 121.223 -0.239 0.000 2.461 191 L HA 0.121 4.461 4.340 -0.000 0.000 0.272 191 L C -1.924 174.808 176.870 -0.229 0.000 1.197 191 L CA -1.545 53.144 54.840 -0.251 0.000 0.836 191 L CB -0.247 41.649 42.059 -0.271 0.000 1.105 191 L HN 0.406 nan 8.230 nan 0.000 0.477 192 P HA 0.121 nan 4.420 nan 0.000 0.249 192 P C -0.873 176.302 177.300 -0.208 0.000 1.737 192 P CA 0.048 63.051 63.100 -0.161 0.000 1.128 192 P CB -0.207 31.426 31.700 -0.111 0.000 1.942 193 L N 3.045 124.105 121.223 -0.271 0.000 2.282 193 L HA 0.322 4.662 4.340 -0.000 0.000 0.288 193 L C 1.590 178.304 176.870 -0.260 0.000 1.033 193 L CA -0.575 54.059 54.840 -0.342 0.000 0.807 193 L CB 1.017 42.673 42.059 -0.672 0.000 1.209 193 L HN 0.033 nan 8.230 nan 0.000 0.423 194 N N 2.012 120.491 118.700 -0.368 0.000 2.250 194 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 194 N C -0.777 174.505 175.510 -0.381 0.000 1.017 194 N CA 1.009 53.754 53.050 -0.509 0.000 0.866 194 N CB 0.255 38.178 38.487 -0.940 0.000 0.985 194 N HN 0.551 nan 8.380 nan 0.000 0.429 195 Y N -2.997 117.386 120.300 0.138 0.000 2.732 195 Y HA 0.470 5.020 4.550 -0.000 0.000 0.342 195 Y C -2.957 173.096 175.900 0.255 0.000 1.203 195 Y CA -2.493 55.721 58.100 0.191 0.000 1.092 195 Y CB -0.044 38.476 38.460 0.100 0.000 1.345 195 Y HN -0.209 nan 8.280 nan 0.000 0.458 196 P HA 0.435 nan 4.420 nan 0.000 0.275 196 P C -0.941 176.519 177.300 0.267 0.000 1.266 196 P CA -0.261 63.024 63.100 0.307 0.000 0.793 196 P CB 2.047 33.779 31.700 0.053 0.000 1.074 197 V N -0.085 119.942 119.914 0.189 0.000 2.971 197 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 197 V C -0.130 176.025 176.094 0.101 0.000 1.130 197 V CA -0.732 61.653 62.300 0.143 0.000 0.964 197 V CB 2.457 34.374 31.823 0.157 0.000 1.029 197 V HN 0.497 nan 8.190 nan 0.000 0.427 198 V N 1.100 121.076 119.914 0.103 0.000 2.769 198 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 198 V C -0.329 175.847 176.094 0.136 0.000 1.061 198 V CA -0.441 61.916 62.300 0.094 0.000 0.931 198 V CB 1.975 33.834 31.823 0.059 0.000 1.010 198 V HN 0.782 nan 8.190 nan 0.000 0.433 199 T N 4.852 119.478 114.554 0.120 0.000 2.779 199 T HA 0.754 5.104 4.350 -0.000 0.000 0.280 199 T C -0.602 174.226 174.700 0.214 0.000 0.987 199 T CA 0.026 62.210 62.100 0.141 0.000 0.966 199 T CB 1.116 70.034 68.868 0.083 0.000 0.933 199 T HN 0.580 nan 8.240 nan 0.000 0.442 200 I N 2.555 123.301 120.570 0.292 0.000 2.389 200 I HA 0.333 4.503 4.170 -0.000 0.000 0.288 200 I C 0.132 176.426 176.117 0.296 0.000 0.999 200 I CA -0.089 61.428 61.300 0.362 0.000 1.129 200 I CB 1.917 40.163 38.000 0.411 0.000 1.288 200 I HN 0.500 nan 8.210 nan 0.000 0.444 201 S N 5.014 120.837 115.700 0.204 0.000 2.442 201 S HA 0.636 5.106 4.470 -0.000 0.000 0.297 201 S C -0.414 174.240 174.600 0.091 0.000 1.131 201 S CA -0.614 57.658 58.200 0.121 0.000 1.092 201 S CB 1.355 64.590 63.200 0.057 0.000 0.998 201 S HN 0.278 nan 8.310 nan 0.000 0.478 202 V N 2.933 122.926 119.914 0.131 0.000 2.409 202 V HA 0.699 4.819 4.120 -0.000 0.000 0.291 202 V C 0.176 176.315 176.094 0.075 0.000 1.020 202 V CA -0.758 61.602 62.300 0.101 0.000 0.848 202 V CB 1.303 33.224 31.823 0.164 0.000 0.990 202 V HN 0.957 nan 8.190 nan 0.000 0.430 203 A N 4.246 127.091 122.820 0.042 0.000 2.306 203 A HA 0.778 5.098 4.320 -0.000 0.000 0.314 203 A C -0.217 177.408 177.584 0.069 0.000 1.164 203 A CA -0.669 51.400 52.037 0.054 0.000 0.822 203 A CB 0.976 20.009 19.000 0.054 0.000 1.130 203 A HN 0.794 nan 8.150 nan 0.000 0.496 204 K N 2.138 122.585 120.400 0.079 0.000 2.264 204 K HA 0.509 4.829 4.320 -0.000 0.000 0.277 204 K C -1.507 175.168 176.600 0.124 0.000 1.067 204 K CA -0.010 56.331 56.287 0.090 0.000 0.900 204 K CB 0.682 33.221 32.500 0.066 0.000 1.124 204 K HN 0.319 nan 8.250 nan 0.000 0.469 205 V N 5.270 125.302 119.914 0.197 0.000 2.378 205 V HA 0.252 4.372 4.120 -0.000 0.000 0.288 205 V C 0.370 176.641 176.094 0.296 0.000 1.016 205 V CA -0.494 61.963 62.300 0.261 0.000 0.840 205 V CB 0.749 32.827 31.823 0.425 0.000 0.994 205 V HN 1.122 nan 8.190 nan 0.000 0.431 206 D N 3.529 124.039 120.400 0.184 0.000 3.845 206 D HA -0.295 4.345 4.640 -0.000 0.000 0.144 206 D C 1.338 177.666 176.300 0.046 0.000 0.889 206 D CA 2.324 56.408 54.000 0.140 0.000 1.096 206 D CB -0.195 40.755 40.800 0.249 0.000 0.515 206 D HN 0.797 nan 8.370 nan 0.000 0.525 207 K N -0.136 120.198 120.400 -0.110 0.000 2.437 207 K HA 0.217 4.537 4.320 -0.000 0.000 0.205 207 K C -0.385 175.944 176.600 -0.452 0.000 1.026 207 K CA -0.163 55.938 56.287 -0.310 0.000 1.153 207 K CB 0.179 32.439 32.500 -0.400 0.000 0.863 207 K HN 0.364 nan 8.250 nan 0.000 0.502 208 Y N 0.863 121.210 120.300 0.078 0.000 2.487 208 Y HA 0.460 5.010 4.550 -0.000 0.000 0.337 208 Y C -0.212 175.684 175.900 -0.006 0.000 1.076 208 Y CA -1.296 56.823 58.100 0.032 0.000 1.115 208 Y CB 1.622 40.114 38.460 0.054 0.000 1.235 208 Y HN -0.151 nan 8.280 nan 0.000 0.468 209 L N 2.875 124.156 121.223 0.098 0.000 2.322 209 L HA 0.733 5.073 4.340 -0.000 0.000 0.281 209 L C -1.036 175.799 176.870 -0.058 0.000 1.014 209 L CA -0.944 53.913 54.840 0.029 0.000 0.815 209 L CB 1.631 43.706 42.059 0.027 0.000 1.247 209 L HN 0.348 nan 8.230 nan 0.000 0.421 210 V N 3.746 123.613 119.914 -0.078 0.000 2.577 210 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 210 V C -0.203 175.826 176.094 -0.108 0.000 1.042 210 V CA -0.612 61.588 62.300 -0.167 0.000 0.872 210 V CB 2.748 34.413 31.823 -0.263 0.000 0.998 210 V HN 0.398 nan 8.190 nan 0.000 0.423 211 V N 4.191 124.022 119.914 -0.138 0.000 2.546 211 V HA 0.330 4.450 4.120 -0.000 0.000 0.284 211 V C 0.357 176.270 176.094 -0.302 0.000 1.050 211 V CA 0.044 62.242 62.300 -0.171 0.000 0.981 211 V CB 1.236 32.972 31.823 -0.145 0.000 0.990 211 V HN 1.144 nan 8.190 nan 0.000 0.474 212 D N 4.047 124.218 120.400 -0.382 0.000 3.082 212 D HA -0.119 4.521 4.640 -0.000 0.000 0.234 212 D C -2.323 173.851 176.300 -0.210 0.000 1.159 212 D CA -0.057 53.672 54.000 -0.451 0.000 0.875 212 D CB -0.053 40.156 40.800 -0.987 0.000 0.946 212 D HN 0.392 nan 8.370 nan 0.000 0.411 213 P HA 0.141 nan 4.420 nan 0.000 0.271 213 P C 0.042 177.342 177.300 -0.001 0.000 1.220 213 P CA -0.150 62.937 63.100 -0.022 0.000 0.768 213 P CB 0.791 32.502 31.700 0.019 0.000 0.848 214 D N 2.791 123.205 120.400 0.023 0.000 2.440 214 D HA 0.003 4.643 4.640 -0.000 0.000 0.269 214 D C 1.331 177.668 176.300 0.063 0.000 1.249 214 D CA -0.531 53.491 54.000 0.037 0.000 1.055 214 D CB -0.190 40.632 40.800 0.035 0.000 1.104 214 D HN 0.060 nan 8.370 nan 0.000 0.561 215 L N -0.041 121.225 121.223 0.072 0.000 1.989 215 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 215 L C 1.618 178.523 176.870 0.059 0.000 1.071 215 L CA 2.016 56.909 54.840 0.087 0.000 0.749 215 L CB -0.945 41.166 42.059 0.086 0.000 0.890 215 L HN 0.372 nan 8.230 nan 0.000 0.431 216 D N -0.609 119.817 120.400 0.043 0.000 2.117 216 D HA -0.186 4.454 4.640 -0.000 0.000 0.197 216 D C 2.152 178.473 176.300 0.036 0.000 0.987 216 D CA 1.337 55.353 54.000 0.026 0.000 0.829 216 D CB 0.029 40.835 40.800 0.011 0.000 0.961 216 D HN 0.476 nan 8.370 nan 0.000 0.460 217 E N 0.508 120.747 120.200 0.065 0.000 2.077 217 E HA -0.147 4.203 4.350 -0.000 0.000 0.193 217 E C 2.002 178.655 176.600 0.088 0.000 0.989 217 E CA 0.702 57.164 56.400 0.103 0.000 0.800 217 E CB 0.011 29.804 29.700 0.154 0.000 0.746 217 E HN 0.370 nan 8.360 nan 0.000 0.452 218 E N 0.207 120.452 120.200 0.075 0.000 2.153 218 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 218 E C 2.147 178.779 176.600 0.053 0.000 0.988 218 E CA 1.256 57.699 56.400 0.071 0.000 0.811 218 E CB 0.025 29.779 29.700 0.090 0.000 0.746 218 E HN 0.202 nan 8.360 nan 0.000 0.466 219 S N 0.680 116.404 115.700 0.039 0.000 2.489 219 S HA -0.075 4.395 4.470 -0.000 0.000 0.228 219 S C 1.956 176.566 174.600 0.017 0.000 0.995 219 S CA 0.636 58.848 58.200 0.019 0.000 0.934 219 S CB -0.438 62.765 63.200 0.005 0.000 0.771 219 S HN 0.421 nan 8.310 nan 0.000 0.522 220 I N -0.781 119.804 120.570 0.026 0.000 4.057 220 I HA 0.376 4.546 4.170 -0.000 0.000 0.334 220 I C 0.853 176.999 176.117 0.047 0.000 1.308 220 I CA -0.755 60.558 61.300 0.022 0.000 1.125 220 I CB -0.176 37.822 38.000 -0.002 0.000 1.034 220 I HN 0.239 nan 8.210 nan 0.000 0.401 221 M N 0.654 120.293 119.600 0.064 0.000 2.245 221 M HA 0.240 4.720 4.480 -0.000 0.000 0.330 221 M C 0.036 176.371 176.300 0.057 0.000 1.098 221 M CA 0.356 55.704 55.300 0.080 0.000 1.172 221 M CB 0.694 33.344 32.600 0.082 0.000 1.467 221 M HN -0.100 nan 8.290 nan 0.000 0.454 222 D N 1.927 122.363 120.400 0.060 0.000 2.103 222 D HA 0.234 4.874 4.640 -0.000 0.000 0.199 222 D C 0.418 176.739 176.300 0.035 0.000 0.978 222 D CA 1.668 55.693 54.000 0.042 0.000 0.829 222 D CB 0.127 40.952 40.800 0.042 0.000 0.981 222 D HN 0.754 nan 8.370 nan 0.000 0.464 223 A N -0.713 122.131 122.820 0.040 0.000 2.586 223 A HA 0.553 4.873 4.320 -0.000 0.000 0.291 223 A C -1.401 176.204 177.584 0.035 0.000 1.062 223 A CA -0.854 51.201 52.037 0.030 0.000 0.666 223 A CB 1.372 20.384 19.000 0.020 0.000 1.281 223 A HN 0.051 nan 8.150 nan 0.000 0.421 224 K N 0.088 120.502 120.400 0.023 0.000 2.443 224 K HA 0.886 5.206 4.320 -0.000 0.000 0.251 224 K C -1.445 175.149 176.600 -0.011 0.000 0.972 224 K CA -0.665 55.636 56.287 0.022 0.000 0.833 224 K CB 2.317 34.833 32.500 0.027 0.000 1.317 224 K HN 0.902 nan 8.250 nan 0.000 0.441 225 I N 1.028 121.589 120.570 -0.015 0.000 2.533 225 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 225 I C -1.547 174.462 176.117 -0.180 0.000 1.056 225 I CA -0.422 60.795 61.300 -0.138 0.000 1.057 225 I CB 2.350 40.262 38.000 -0.147 0.000 1.240 225 I HN 0.773 nan 8.210 nan 0.000 0.423 226 S N 7.017 122.535 115.700 -0.304 0.000 2.456 226 S HA 0.600 5.070 4.470 -0.000 0.000 0.316 226 S C -0.918 173.462 174.600 -0.367 0.000 1.089 226 S CA -0.328 57.764 58.200 -0.180 0.000 1.101 226 S CB 0.737 63.888 63.200 -0.081 0.000 0.995 226 S HN 0.372 nan 8.310 nan 0.000 0.468 227 F N 1.402 121.345 119.950 -0.012 0.000 2.436 227 F HA 0.486 5.013 4.527 -0.000 0.000 0.340 227 F C 0.813 176.467 175.800 -0.244 0.000 1.113 227 F CA -0.572 57.330 58.000 -0.162 0.000 1.022 227 F CB 1.636 40.549 39.000 -0.145 0.000 1.128 227 F HN 0.332 nan 8.300 nan 0.000 0.466 228 S N 2.561 118.132 115.700 -0.215 0.000 2.451 228 S HA 0.619 5.089 4.470 -0.000 0.000 0.301 228 S C -1.349 173.036 174.600 -0.358 0.000 1.116 228 S CA -0.570 57.533 58.200 -0.163 0.000 1.093 228 S CB 0.558 63.718 63.200 -0.067 0.000 1.017 228 S HN 0.416 nan 8.310 nan 0.000 0.482 229 Y N 0.826 121.161 120.300 0.057 0.000 2.462 229 Y HA 0.455 5.005 4.550 -0.000 0.000 0.346 229 Y C 1.017 176.897 175.900 -0.033 0.000 0.976 229 Y CA -0.980 57.126 58.100 0.011 0.000 1.044 229 Y CB 1.558 40.018 38.460 0.001 0.000 1.230 229 Y HN 0.629 nan 8.280 nan 0.000 0.455 230 T N -1.357 113.231 114.554 0.056 0.000 2.847 230 T HA 0.273 4.623 4.350 -0.000 0.000 0.279 230 T C -2.179 172.448 174.700 -0.121 0.000 0.984 230 T CA -2.127 59.882 62.100 -0.151 0.000 0.988 230 T CB 1.514 70.122 68.868 -0.434 0.000 1.040 230 T HN 0.302 nan 8.240 nan 0.000 0.528 231 P HA -0.066 nan 4.420 nan 0.000 0.218 231 P C 0.911 178.150 177.300 -0.101 0.000 1.148 231 P CA 0.966 64.000 63.100 -0.110 0.000 0.822 231 P CB -0.102 31.549 31.700 -0.082 0.000 0.784 232 D N -0.545 119.775 120.400 -0.133 0.000 2.344 232 D HA -0.017 4.623 4.640 -0.000 0.000 0.242 232 D C 0.402 176.674 176.300 -0.047 0.000 1.159 232 D CA -0.285 53.667 54.000 -0.080 0.000 0.859 232 D CB -0.643 40.114 40.800 -0.072 0.000 0.925 232 D HN -0.095 nan 8.370 nan 0.000 0.510 233 L N -0.808 120.398 121.223 -0.027 0.000 3.843 233 L HA -0.239 4.101 4.340 -0.000 0.000 0.411 233 L C 0.220 177.178 176.870 0.146 0.000 1.205 233 L CA 0.481 55.342 54.840 0.036 0.000 0.945 233 L CB -2.378 39.637 42.059 -0.074 0.000 1.929 233 L HN 0.283 nan 8.230 nan 0.000 0.934 234 K N 0.136 120.598 120.400 0.103 0.000 2.249 234 K HA 0.528 4.848 4.320 -0.000 0.000 0.280 234 K C 0.453 177.113 176.600 0.099 0.000 1.033 234 K CA -0.628 55.709 56.287 0.084 0.000 0.946 234 K CB 0.633 33.141 32.500 0.013 0.000 1.005 234 K HN 0.230 nan 8.250 nan 0.000 0.469 235 I N 3.945 124.540 120.570 0.041 0.000 2.474 235 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 235 I C 0.606 176.681 176.117 -0.069 0.000 1.048 235 I CA -0.175 61.058 61.300 -0.112 0.000 1.383 235 I CB 1.324 39.288 38.000 -0.060 0.000 1.412 235 I HN 0.440 nan 8.210 nan 0.000 0.531 236 V N 4.196 124.047 119.914 -0.106 0.000 3.432 236 V HA 0.412 4.532 4.120 -0.000 0.000 0.290 236 V C 0.209 176.274 176.094 -0.049 0.000 1.591 236 V CA 0.326 62.598 62.300 -0.048 0.000 1.069 236 V CB 1.048 32.857 31.823 -0.024 0.000 0.892 236 V HN 0.955 nan 8.190 nan 0.000 0.436 237 G N 0.523 109.271 108.800 -0.086 0.000 2.658 237 G HA2 0.564 4.524 3.960 -0.000 0.000 0.301 237 G HA3 0.564 4.524 3.960 -0.000 0.000 0.301 237 G C -1.678 173.143 174.900 -0.132 0.000 1.481 237 G CA -0.403 44.647 45.100 -0.082 0.000 0.931 237 G HN 0.041 nan 8.290 nan 0.000 0.573 238 I N 0.506 120.988 120.570 -0.148 0.000 2.582 238 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 238 I C -0.661 175.324 176.117 -0.220 0.000 1.066 238 I CA -0.882 60.255 61.300 -0.271 0.000 1.053 238 I CB 2.694 40.524 38.000 -0.284 0.000 1.241 238 I HN 0.471 nan 8.210 nan 0.000 0.421 239 Q N 5.656 125.297 119.800 -0.266 0.000 2.309 239 Q HA 0.294 4.634 4.340 -0.000 0.000 0.254 239 Q C -1.192 174.700 176.000 -0.180 0.000 0.938 239 Q CA -0.642 55.058 55.803 -0.172 0.000 0.789 239 Q CB 1.764 30.435 28.738 -0.111 0.000 1.313 239 Q HN 0.517 nan 8.270 nan 0.000 0.438 240 K N 1.846 122.160 120.400 -0.144 0.000 2.202 240 K HA 0.611 4.931 4.320 -0.000 0.000 0.264 240 K C -1.003 175.562 176.600 -0.059 0.000 1.010 240 K CA -0.049 56.177 56.287 -0.101 0.000 0.940 240 K CB 1.057 33.514 32.500 -0.072 0.000 0.983 240 K HN 0.564 nan 8.250 nan 0.000 0.475 241 S N 0.753 116.431 115.700 -0.036 0.000 2.533 241 S HA 0.708 5.178 4.470 -0.000 0.000 0.271 241 S C -1.389 173.211 174.600 -0.000 0.000 1.143 241 S CA 0.273 58.463 58.200 -0.016 0.000 0.891 241 S CB 1.446 64.640 63.200 -0.011 0.000 1.105 241 S HN 1.112 nan 8.310 nan 0.000 0.468 242 G N 2.822 111.625 108.800 0.005 0.000 2.459 242 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.685 242 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.685 242 G C -0.246 174.659 174.900 0.008 0.000 1.303 242 G CA -0.371 44.736 45.100 0.011 0.000 0.907 242 G HN 0.695 nan 8.290 nan 0.000 0.632 243 K N -0.157 120.249 120.400 0.009 0.000 2.362 243 K HA 0.146 4.466 4.320 -0.000 0.000 0.200 243 K C 1.667 178.271 176.600 0.007 0.000 1.046 243 K CA 1.092 57.383 56.287 0.006 0.000 0.952 243 K CB 0.083 32.586 32.500 0.005 0.000 0.753 243 K HN 0.780 nan 8.250 nan 0.000 0.466 244 G N 0.190 108.997 108.800 0.011 0.000 2.705 244 G HA2 0.365 4.325 3.960 -0.000 0.000 0.299 244 G HA3 0.365 4.325 3.960 -0.000 0.000 0.299 244 G C -0.560 174.347 174.900 0.011 0.000 1.315 244 G CA -0.590 44.517 45.100 0.012 0.000 1.045 244 G HN 0.166 nan 8.290 nan 0.000 0.517 245 S N -1.729 113.978 115.700 0.012 0.000 2.786 245 S HA 0.842 5.312 4.470 -0.000 0.000 0.307 245 S C -0.423 174.187 174.600 0.016 0.000 1.121 245 S CA -0.719 57.488 58.200 0.011 0.000 0.975 245 S CB 1.898 65.103 63.200 0.008 0.000 1.220 245 S HN 0.636 nan 8.310 nan 0.000 0.550 246 M N 1.913 121.523 119.600 0.016 0.000 2.365 246 M HA 0.359 4.839 4.480 -0.000 0.000 0.287 246 M C -0.633 175.680 176.300 0.021 0.000 1.154 246 M CA -0.364 54.950 55.300 0.023 0.000 0.941 246 M CB 2.420 35.038 32.600 0.030 0.000 1.704 246 M HN 1.077 nan 8.290 nan 0.000 0.479 247 S N 2.818 118.530 115.700 0.020 0.000 2.624 247 S HA 0.392 4.862 4.470 -0.000 0.000 0.263 247 S C 1.042 175.657 174.600 0.025 0.000 1.287 247 S CA -0.714 57.496 58.200 0.017 0.000 0.990 247 S CB 0.699 63.904 63.200 0.008 0.000 0.950 247 S HN 0.792 nan 8.310 nan 0.000 0.561 248 L N 0.837 122.072 121.223 0.021 0.000 1.990 248 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 248 L C 3.051 179.938 176.870 0.029 0.000 1.072 248 L CA 1.875 56.731 54.840 0.026 0.000 0.755 248 L CB -0.827 41.243 42.059 0.019 0.000 0.889 248 L HN 0.770 nan 8.230 nan 0.000 0.432 249 Q N -0.472 119.339 119.800 0.019 0.000 2.119 249 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 249 Q C 1.869 177.882 176.000 0.021 0.000 0.972 249 Q CA 1.310 57.121 55.803 0.015 0.000 0.847 249 Q CB -0.144 28.596 28.738 0.004 0.000 0.903 249 Q HN 0.491 nan 8.270 nan 0.000 0.433 250 D N 0.828 121.243 120.400 0.026 0.000 2.104 250 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 250 D C 1.850 178.191 176.300 0.068 0.000 0.994 250 D CA 1.099 55.121 54.000 0.037 0.000 0.830 250 D CB -0.126 40.696 40.800 0.037 0.000 0.959 250 D HN 0.260 nan 8.370 nan 0.000 0.452 251 I N 0.832 121.454 120.570 0.087 0.000 2.252 251 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 251 I C 2.236 178.433 176.117 0.132 0.000 1.102 251 I CA 0.851 62.243 61.300 0.154 0.000 1.385 251 I CB -0.161 37.925 38.000 0.144 0.000 1.064 251 I HN -0.077 nan 8.210 nan 0.000 0.414 252 D N 0.970 121.412 120.400 0.069 0.000 2.103 252 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 252 D C 2.165 178.460 176.300 -0.009 0.000 0.997 252 D CA 1.805 55.821 54.000 0.027 0.000 0.833 252 D CB -0.079 40.731 40.800 0.017 0.000 0.961 252 D HN 0.347 nan 8.370 nan 0.000 0.447 253 Q N -0.226 119.575 119.800 0.000 0.000 2.084 253 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 253 Q C 2.272 178.255 176.000 -0.029 0.000 0.978 253 Q CA 1.525 57.319 55.803 -0.016 0.000 0.844 253 Q CB -0.190 28.546 28.738 -0.003 0.000 0.898 253 Q HN 0.337 nan 8.270 nan 0.000 0.426 254 A N 1.382 124.212 122.820 0.016 0.000 1.917 254 A HA -0.296 4.024 4.320 -0.000 0.000 0.219 254 A C 1.939 179.419 177.584 -0.173 0.000 1.182 254 A CA 2.024 54.090 52.037 0.049 0.000 0.633 254 A CB -0.627 18.519 19.000 0.243 0.000 0.819 254 A HN 0.482 nan 8.150 nan 0.000 0.448 255 E N 0.492 120.435 120.200 -0.430 0.000 2.107 255 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 255 E C 1.610 177.983 176.600 -0.377 0.000 0.982 255 E CA 1.638 57.500 56.400 -0.895 0.000 0.809 255 E CB -0.503 28.611 29.700 -0.977 0.000 0.756 255 E HN 0.507 nan 8.360 nan 0.000 0.459 256 N N 0.175 118.750 118.700 -0.209 0.000 2.036 256 N HA -0.139 4.601 4.740 -0.000 0.000 0.195 256 N C 1.744 177.176 175.510 -0.130 0.000 1.037 256 N CA 2.296 55.263 53.050 -0.137 0.000 0.855 256 N CB -0.889 37.546 38.487 -0.086 0.000 1.033 256 N HN 0.334 nan 8.380 nan 0.000 0.423 257 T N 1.231 115.724 114.554 -0.103 0.000 2.708 257 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 257 T C 1.995 176.658 174.700 -0.061 0.000 1.037 257 T CA 1.468 63.529 62.100 -0.065 0.000 1.146 257 T CB -0.441 68.408 68.868 -0.032 0.000 0.865 257 T HN 0.360 nan 8.240 nan 0.000 0.435 258 A N 1.707 124.485 122.820 -0.070 0.000 1.883 258 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 258 A C 2.303 179.816 177.584 -0.119 0.000 1.186 258 A CA 2.070 54.121 52.037 0.023 0.000 0.624 258 A CB -0.648 18.411 19.000 0.099 0.000 0.822 258 A HN 0.440 nan 8.150 nan 0.000 0.444 259 R N 0.148 120.461 120.500 -0.312 0.000 2.081 259 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 259 R C 2.456 178.522 176.300 -0.390 0.000 1.131 259 R CA 2.016 57.719 56.100 -0.661 0.000 0.960 259 R CB -0.299 29.702 30.300 -0.497 0.000 0.856 259 R HN 0.653 nan 8.270 nan 0.000 0.436 260 S N -1.197 114.373 115.700 -0.217 0.000 2.428 260 S HA -0.066 4.404 4.470 -0.000 0.000 0.230 260 S C 1.749 176.285 174.600 -0.108 0.000 1.014 260 S CA 1.379 59.491 58.200 -0.146 0.000 0.957 260 S CB -0.145 62.996 63.200 -0.097 0.000 0.784 260 S HN 0.325 nan 8.310 nan 0.000 0.499 261 T N 2.529 117.038 114.554 -0.075 0.000 2.821 261 T HA 0.163 4.512 4.350 -0.000 0.000 0.267 261 T C 2.222 176.892 174.700 -0.051 0.000 1.046 261 T CA 1.191 63.291 62.100 0.000 0.000 1.139 261 T CB -0.785 68.157 68.868 0.124 0.000 0.871 261 T HN 0.626 nan 8.240 nan 0.000 0.454 262 A N 1.310 124.054 122.820 -0.127 0.000 1.948 262 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 262 A C 2.549 180.048 177.584 -0.143 0.000 1.177 262 A CA 1.614 53.560 52.037 -0.152 0.000 0.636 262 A CB -1.104 17.683 19.000 -0.355 0.000 0.815 262 A HN 0.381 nan 8.150 nan 0.000 0.449 263 V N 0.006 119.827 119.914 -0.155 0.000 2.255 263 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 263 V C 2.415 178.455 176.094 -0.090 0.000 1.051 263 V CA 2.494 64.725 62.300 -0.116 0.000 1.018 263 V CB -0.860 30.898 31.823 -0.108 0.000 0.641 263 V HN 0.566 nan 8.190 nan 0.000 0.445 264 K N -0.178 120.172 120.400 -0.082 0.000 2.026 264 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 264 K C 2.122 178.664 176.600 -0.096 0.000 1.048 264 K CA 1.501 57.745 56.287 -0.070 0.000 0.929 264 K CB -0.461 32.012 32.500 -0.045 0.000 0.713 264 K HN 0.253 nan 8.250 nan 0.000 0.439 265 L N 1.334 122.472 121.223 -0.142 0.000 2.083 265 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 265 L C 1.871 178.662 176.870 -0.131 0.000 1.083 265 L CA 1.429 56.143 54.840 -0.210 0.000 0.752 265 L CB -0.279 41.560 42.059 -0.367 0.000 0.899 265 L HN 0.146 nan 8.230 nan 0.000 0.433 266 L N -0.798 120.367 121.223 -0.098 0.000 2.012 266 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 266 L C 2.542 179.372 176.870 -0.065 0.000 1.073 266 L CA 1.530 56.329 54.840 -0.069 0.000 0.748 266 L CB -0.605 41.420 42.059 -0.057 0.000 0.891 266 L HN 0.337 nan 8.230 nan 0.000 0.431 267 E N -0.219 119.941 120.200 -0.067 0.000 2.049 267 E HA -0.308 4.042 4.350 -0.000 0.000 0.198 267 E C 2.117 178.680 176.600 -0.062 0.000 1.007 267 E CA 1.619 57.981 56.400 -0.063 0.000 0.809 267 E CB -0.158 29.506 29.700 -0.060 0.000 0.749 267 E HN 0.490 nan 8.360 nan 0.000 0.450 268 E N 0.430 120.597 120.200 -0.055 0.000 2.077 268 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 268 E C 2.208 178.839 176.600 0.051 0.000 0.989 268 E CA 0.555 56.939 56.400 -0.027 0.000 0.800 268 E CB -0.026 29.669 29.700 -0.008 0.000 0.746 268 E HN 0.049 nan 8.360 nan 0.000 0.452 269 L N 1.675 122.914 121.223 0.026 0.000 2.012 269 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 269 L C 1.917 178.784 176.870 -0.006 0.000 1.073 269 L CA 1.920 56.782 54.840 0.036 0.000 0.748 269 L CB -0.277 41.760 42.059 -0.037 0.000 0.891 269 L HN -0.053 nan 8.230 nan 0.000 0.431 270 K N -0.555 119.807 120.400 -0.064 0.000 2.057 270 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 270 K C 2.179 178.726 176.600 -0.089 0.000 1.049 270 K CA 1.750 57.976 56.287 -0.102 0.000 0.931 270 K CB -0.206 32.237 32.500 -0.094 0.000 0.714 270 K HN 0.295 nan 8.250 nan 0.000 0.440 271 K N 0.097 120.437 120.400 -0.100 0.000 2.044 271 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 271 K C 2.015 178.515 176.600 -0.167 0.000 1.049 271 K CA 1.853 58.047 56.287 -0.156 0.000 0.927 271 K CB -0.209 32.154 32.500 -0.227 0.000 0.713 271 K HN 0.301 nan 8.250 nan 0.000 0.443 272 H N -0.093 118.941 119.070 -0.060 0.000 2.421 272 H HA -0.035 4.521 4.556 -0.000 0.000 0.298 272 H C 1.604 176.901 175.328 -0.052 0.000 1.087 272 H CA 1.177 57.197 56.048 -0.047 0.000 1.330 272 H CB 0.099 29.835 29.762 -0.045 0.000 1.388 272 H HN 0.071 nan 8.280 nan 0.000 0.526 273 L N -0.734 120.503 121.223 0.024 0.000 2.558 273 L HA 0.160 4.500 4.340 -0.000 0.000 0.225 273 L C 1.112 177.956 176.870 -0.045 0.000 1.128 273 L CA 0.362 55.177 54.840 -0.041 0.000 0.868 273 L CB 0.070 42.014 42.059 -0.192 0.000 1.006 273 L HN 0.472 nan 8.230 nan 0.000 0.454 274 G N 1.384 110.158 108.800 -0.044 0.000 2.272 274 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 274 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 274 G C 0.417 175.286 174.900 -0.050 0.000 1.067 274 G CA 0.259 45.336 45.100 -0.039 0.000 0.902 274 G HN 0.298 nan 8.290 nan 0.000 0.500 275 I N 0.000 120.522 120.570 -0.080 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 275 I CB 0.000 37.968 38.000 -0.053 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494