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 2c37_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 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N 2.850 118.549 115.700 -0.001 0.000 2.456 2 S HA 0.964 5.434 4.470 -0.000 0.000 0.316 2 S C -1.030 173.569 174.600 -0.003 0.000 1.089 2 S CA -0.027 58.172 58.200 -0.002 0.000 1.101 2 S CB 0.757 63.956 63.200 -0.002 0.000 0.995 2 S HN 0.839 nan 8.310 nan 0.000 0.468 3 S N 3.080 118.778 115.700 -0.003 0.000 2.570 3 S HA 0.555 5.025 4.470 -0.000 0.000 0.286 3 S C -0.476 174.121 174.600 -0.006 0.000 1.099 3 S CA -0.939 57.259 58.200 -0.004 0.000 0.913 3 S CB 1.024 64.221 63.200 -0.004 0.000 1.085 3 S HN 0.654 nan 8.310 nan 0.000 0.480 4 T N 4.140 118.690 114.554 -0.006 0.000 2.822 4 T HA 0.186 4.536 4.350 -0.000 0.000 0.288 4 T C -2.179 172.515 174.700 -0.010 0.000 0.991 4 T CA -0.366 61.729 62.100 -0.008 0.000 1.176 4 T CB -0.757 68.107 68.868 -0.007 0.000 0.951 4 T HN 0.517 nan 8.240 nan 0.000 0.526 5 P HA 0.104 nan 4.420 nan 0.000 0.266 5 P C 0.713 178.002 177.300 -0.019 0.000 1.215 5 P CA -0.181 62.909 63.100 -0.018 0.000 0.763 5 P CB 0.746 32.431 31.700 -0.025 0.000 0.806 6 S N 2.574 118.263 115.700 -0.017 0.000 2.496 6 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 6 S C 1.295 175.883 174.600 -0.020 0.000 0.996 6 S CA 0.602 58.793 58.200 -0.016 0.000 0.927 6 S CB -0.822 62.370 63.200 -0.013 0.000 0.774 6 S HN 0.504 nan 8.310 nan 0.000 0.524 7 N N 2.235 120.920 118.700 -0.025 0.000 2.354 7 N HA -0.103 4.637 4.740 -0.000 0.000 0.179 7 N C 0.911 176.399 175.510 -0.037 0.000 1.021 7 N CA 0.352 53.384 53.050 -0.031 0.000 0.887 7 N CB -0.691 37.774 38.487 -0.037 0.000 0.974 7 N HN 0.577 nan 8.380 nan 0.000 0.437 8 Q N 1.797 121.574 119.800 -0.039 0.000 2.304 8 Q HA -0.147 4.193 4.340 -0.000 0.000 0.301 8 Q C -0.503 175.474 176.000 -0.038 0.000 1.063 8 Q CA 0.160 55.935 55.803 -0.047 0.000 0.947 8 Q CB 0.205 28.918 28.738 -0.042 0.000 1.201 8 Q HN 0.496 nan 8.270 nan 0.000 0.389 9 N N 2.233 120.907 118.700 -0.044 0.000 2.429 9 N HA 0.098 4.838 4.740 -0.000 0.000 0.271 9 N C -0.505 174.991 175.510 -0.024 0.000 1.272 9 N CA 0.286 53.316 53.050 -0.034 0.000 0.921 9 N CB 0.055 38.520 38.487 -0.037 0.000 1.128 9 N HN 0.611 nan 8.380 nan 0.000 0.481 10 I N 4.695 125.253 120.570 -0.020 0.000 2.322 10 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 10 I C 0.265 176.373 176.117 -0.015 0.000 1.060 10 I CA -0.583 60.708 61.300 -0.015 0.000 1.309 10 I CB 0.331 38.323 38.000 -0.013 0.000 1.415 10 I HN 0.690 nan 8.210 nan 0.000 0.492 11 I N 8.143 128.705 120.570 -0.015 0.000 2.312 11 I HA 0.614 4.784 4.170 -0.000 0.000 0.290 11 I C -2.018 174.088 176.117 -0.018 0.000 1.008 11 I CA -2.028 59.263 61.300 -0.016 0.000 1.226 11 I CB 1.541 39.531 38.000 -0.016 0.000 1.371 11 I HN 0.579 nan 8.210 nan 0.000 0.468 12 P HA 0.081 nan 4.420 nan 0.000 0.266 12 P C 0.854 178.142 177.300 -0.021 0.000 1.193 12 P CA 0.019 63.108 63.100 -0.017 0.000 0.770 12 P CB 0.574 32.264 31.700 -0.017 0.000 0.836 13 I N 1.284 121.843 120.570 -0.018 0.000 2.194 13 I HA -0.294 3.876 4.170 -0.000 0.000 0.246 13 I C 1.769 177.871 176.117 -0.026 0.000 1.093 13 I CA 1.492 62.781 61.300 -0.019 0.000 1.355 13 I CB -0.737 37.255 38.000 -0.014 0.000 1.046 13 I HN 0.300 nan 8.210 nan 0.000 0.413 14 I N 0.909 121.465 120.570 -0.024 0.000 2.208 14 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 14 I C 2.543 178.638 176.117 -0.037 0.000 1.097 14 I CA 1.701 62.985 61.300 -0.027 0.000 1.363 14 I CB -0.674 37.313 38.000 -0.021 0.000 1.051 14 I HN 0.148 nan 8.210 nan 0.000 0.413 15 K N 1.055 121.432 120.400 -0.038 0.000 2.155 15 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 15 K C 2.253 178.810 176.600 -0.072 0.000 1.052 15 K CA 1.088 57.346 56.287 -0.049 0.000 0.948 15 K CB -0.005 32.472 32.500 -0.039 0.000 0.728 15 K HN 0.177 nan 8.250 nan 0.000 0.448 16 K N 0.998 121.359 120.400 -0.066 0.000 2.026 16 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 16 K C 1.641 178.173 176.600 -0.114 0.000 1.048 16 K CA 1.817 58.052 56.287 -0.086 0.000 0.929 16 K CB 0.027 32.495 32.500 -0.054 0.000 0.713 16 K HN 0.213 nan 8.250 nan 0.000 0.439 17 E N 0.106 120.259 120.200 -0.078 0.000 2.118 17 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 17 E C 2.115 178.655 176.600 -0.100 0.000 0.992 17 E CA 1.152 57.508 56.400 -0.072 0.000 0.804 17 E CB -0.017 29.659 29.700 -0.041 0.000 0.741 17 E HN 0.202 nan 8.360 nan 0.000 0.458 18 S N 0.606 116.247 115.700 -0.098 0.000 2.359 18 S HA -0.193 4.277 4.470 -0.000 0.000 0.223 18 S C 1.974 176.471 174.600 -0.172 0.000 1.039 18 S CA 1.163 59.300 58.200 -0.105 0.000 1.042 18 S CB -0.193 62.958 63.200 -0.083 0.000 0.915 18 S HN 0.200 nan 8.310 nan 0.000 0.439 19 I N 0.704 121.126 120.570 -0.247 0.000 2.252 19 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 19 I C 2.137 177.804 176.117 -0.750 0.000 1.102 19 I CA 0.702 61.734 61.300 -0.445 0.000 1.385 19 I CB -0.425 37.306 38.000 -0.448 0.000 1.064 19 I HN 0.141 nan 8.210 nan 0.000 0.414 20 V N 0.254 119.839 119.914 -0.549 0.000 2.287 20 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 20 V C 2.544 178.489 176.094 -0.248 0.000 1.053 20 V CA 2.201 64.248 62.300 -0.421 0.000 1.027 20 V CB -0.726 31.030 31.823 -0.111 0.000 0.646 20 V HN 0.384 nan 8.190 nan 0.000 0.447 21 S N -0.008 115.597 115.700 -0.159 0.000 2.402 21 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 21 S C 1.858 176.410 174.600 -0.079 0.000 1.030 21 S CA 1.602 59.754 58.200 -0.080 0.000 1.003 21 S CB -0.375 62.789 63.200 -0.060 0.000 0.813 21 S HN 0.479 nan 8.310 nan 0.000 0.477 22 L N -0.244 120.909 121.223 -0.117 0.000 2.072 22 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 22 L C 2.138 179.042 176.870 0.057 0.000 1.079 22 L CA 0.896 55.719 54.840 -0.029 0.000 0.752 22 L CB -0.499 41.551 42.059 -0.015 0.000 0.906 22 L HN 0.242 nan 8.230 nan 0.000 0.436 23 F N 0.605 120.368 119.950 -0.311 0.000 2.161 23 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 23 F C 2.613 178.011 175.800 -0.670 0.000 1.089 23 F CA 1.192 58.851 58.000 -0.569 0.000 1.282 23 F CB -0.865 37.583 39.000 -0.920 0.000 1.010 23 F HN 0.247 nan 8.300 nan 0.000 0.485 24 E N 0.307 120.339 120.200 -0.280 0.000 2.204 24 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 24 E C 1.420 178.029 176.600 0.015 0.000 0.990 24 E CA 0.876 57.253 56.400 -0.038 0.000 0.821 24 E CB 0.131 29.880 29.700 0.082 0.000 0.750 24 E HN 0.194 nan 8.360 nan 0.000 0.477 25 K N -0.744 119.650 120.400 -0.011 0.000 2.374 25 K HA 0.104 4.424 4.320 -0.000 0.000 0.196 25 K C 0.762 177.359 176.600 -0.005 0.000 1.023 25 K CA 0.666 56.956 56.287 0.005 0.000 1.103 25 K CB 0.932 33.435 32.500 0.006 0.000 0.848 25 K HN 0.216 nan 8.250 nan 0.000 0.528 26 G N 2.339 111.119 108.800 -0.033 0.000 2.256 26 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.272 26 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.272 26 G C -0.146 174.726 174.900 -0.047 0.000 1.076 26 G CA 0.433 45.500 45.100 -0.055 0.000 0.882 26 G HN 0.394 nan 8.290 nan 0.000 0.497 27 I N -1.580 118.983 120.570 -0.013 0.000 3.004 27 I HA 0.726 4.896 4.170 -0.000 0.000 0.305 27 I C -0.162 176.018 176.117 0.105 0.000 1.312 27 I CA -1.509 59.800 61.300 0.014 0.000 0.992 27 I CB 1.396 39.406 38.000 0.015 0.000 1.282 27 I HN 0.183 nan 8.210 nan 0.000 0.449 28 R N 3.492 124.047 120.500 0.092 0.000 2.923 28 R HA 0.446 4.786 4.340 -0.000 0.000 0.252 28 R C 0.277 176.634 176.300 0.095 0.000 1.130 28 R CA -0.750 55.458 56.100 0.180 0.000 1.043 28 R CB 0.883 31.274 30.300 0.152 0.000 1.205 28 R HN 0.595 nan 8.270 nan 0.000 0.495 29 Q N 0.954 120.805 119.800 0.086 0.000 2.077 29 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 29 Q C 1.136 177.155 176.000 0.032 0.000 0.989 29 Q CA 2.227 58.052 55.803 0.038 0.000 0.853 29 Q CB -0.152 28.601 28.738 0.025 0.000 0.907 29 Q HN 0.628 nan 8.270 nan 0.000 0.418 30 D N -1.353 119.069 120.400 0.037 0.000 2.363 30 D HA -0.003 4.637 4.640 -0.000 0.000 0.220 30 D C 1.108 177.422 176.300 0.022 0.000 0.994 30 D CA 0.989 55.005 54.000 0.027 0.000 0.890 30 D CB -0.021 40.796 40.800 0.028 0.000 0.906 30 D HN 0.390 nan 8.370 nan 0.000 0.530 31 G N 0.635 109.450 108.800 0.024 0.000 2.176 31 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.232 31 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.232 31 G C 0.334 175.240 174.900 0.010 0.000 0.986 31 G CA 0.035 45.145 45.100 0.017 0.000 0.643 31 G HN 0.728 nan 8.290 nan 0.000 0.522 32 R N 0.407 120.911 120.500 0.007 0.000 2.546 32 R HA 0.711 5.051 4.340 -0.000 0.000 0.266 32 R C 0.246 176.529 176.300 -0.028 0.000 1.086 32 R CA -0.560 55.536 56.100 -0.007 0.000 1.160 32 R CB 1.018 31.314 30.300 -0.006 0.000 1.138 32 R HN 0.172 nan 8.270 nan 0.000 0.567 33 K N 0.522 120.899 120.400 -0.039 0.000 2.120 33 K HA 0.124 4.444 4.320 -0.000 0.000 0.245 33 K C 1.342 177.872 176.600 -0.116 0.000 1.024 33 K CA -0.470 55.778 56.287 -0.066 0.000 0.906 33 K CB 0.564 33.036 32.500 -0.046 0.000 1.051 33 K HN 0.485 nan 8.250 nan 0.000 0.491 34 L N 0.738 121.865 121.223 -0.160 0.000 2.265 34 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 34 L C 1.972 178.744 176.870 -0.164 0.000 1.117 34 L CA 1.459 56.157 54.840 -0.236 0.000 0.782 34 L CB -0.770 41.139 42.059 -0.249 0.000 0.914 34 L HN 0.827 nan 8.230 nan 0.000 0.441 35 T N -5.888 108.604 114.554 -0.103 0.000 3.054 35 T HA 0.138 4.488 4.350 -0.000 0.000 0.255 35 T C 0.413 175.085 174.700 -0.048 0.000 1.035 35 T CA -0.550 61.507 62.100 -0.072 0.000 0.941 35 T CB -0.003 68.840 68.868 -0.042 0.000 1.026 35 T HN -0.042 nan 8.240 nan 0.000 0.533 36 D N 1.268 121.635 120.400 -0.055 0.000 2.304 36 D HA 0.328 4.968 4.640 -0.000 0.000 0.247 36 D C -0.633 175.646 176.300 -0.035 0.000 1.089 36 D CA -0.306 53.690 54.000 -0.007 0.000 0.910 36 D CB 0.670 41.468 40.800 -0.003 0.000 1.199 36 D HN 0.267 nan 8.370 nan 0.000 0.426 37 Y N 0.767 121.064 120.300 -0.006 0.000 2.316 37 Y HA 0.207 4.757 4.550 0.000 0.000 0.324 37 Y C 1.459 177.360 175.900 0.003 0.000 1.267 37 Y CA -0.205 57.896 58.100 0.002 0.000 1.311 37 Y CB 0.889 39.353 38.460 0.006 0.000 1.267 37 Y HN 0.070 nan 8.280 nan 0.000 0.516 38 R N 2.300 122.914 120.500 0.189 0.000 2.707 38 R HA 0.192 4.532 4.340 -0.000 0.000 0.270 38 R C -2.399 173.980 176.300 0.131 0.000 1.083 38 R CA -1.557 54.616 56.100 0.123 0.000 1.182 38 R CB -0.270 30.082 30.300 0.088 0.000 1.084 38 R HN 0.382 nan 8.270 nan 0.000 0.528 39 P HA -0.050 nan 4.420 nan 0.000 0.265 39 P C -1.175 176.156 177.300 0.051 0.000 1.193 39 P CA 0.080 63.217 63.100 0.062 0.000 0.765 39 P CB 0.435 32.162 31.700 0.044 0.000 0.823 40 L N 3.124 124.374 121.223 0.045 0.000 2.313 40 L HA 0.508 4.848 4.340 -0.000 0.000 0.283 40 L C -0.480 176.376 176.870 -0.023 0.000 1.013 40 L CA 0.078 54.914 54.840 -0.007 0.000 0.816 40 L CB 1.487 43.524 42.059 -0.035 0.000 1.236 40 L HN 0.155 nan 8.230 nan 0.000 0.419 41 S N 5.739 121.379 115.700 -0.101 0.000 2.454 41 S HA 0.737 5.207 4.470 -0.000 0.000 0.306 41 S C -0.583 173.840 174.600 -0.294 0.000 1.100 41 S CA -0.412 57.717 58.200 -0.120 0.000 1.087 41 S CB 0.958 64.127 63.200 -0.051 0.000 1.019 41 S HN 0.515 nan 8.310 nan 0.000 0.480 42 I N 2.636 122.959 120.570 -0.413 0.000 2.499 42 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 42 I C -0.558 175.523 176.117 -0.060 0.000 1.048 42 I CA -0.457 60.665 61.300 -0.295 0.000 1.062 42 I CB 2.309 40.043 38.000 -0.443 0.000 1.238 42 I HN 0.414 nan 8.210 nan 0.000 0.426 43 T N 6.922 121.455 114.554 -0.036 0.000 2.772 43 T HA 0.535 4.885 4.350 -0.000 0.000 0.288 43 T C -0.039 174.702 174.700 0.069 0.000 0.994 43 T CA -0.460 61.664 62.100 0.040 0.000 0.951 43 T CB 0.821 69.721 68.868 0.053 0.000 0.933 43 T HN 0.261 nan 8.240 nan 0.000 0.447 44 L N 2.465 123.737 121.223 0.082 0.000 2.399 44 L HA 0.363 4.703 4.340 -0.000 0.000 0.266 44 L C 0.913 177.844 176.870 0.101 0.000 1.114 44 L CA -0.392 54.498 54.840 0.083 0.000 0.804 44 L CB 0.305 42.404 42.059 0.068 0.000 1.146 44 L HN 0.717 nan 8.230 nan 0.000 0.451 45 D N -0.047 120.409 120.400 0.092 0.000 2.772 45 D HA -0.304 4.336 4.640 -0.000 0.000 0.233 45 D C 0.569 176.920 176.300 0.085 0.000 1.143 45 D CA 0.753 54.797 54.000 0.073 0.000 0.700 45 D CB -0.817 40.009 40.800 0.043 0.000 1.076 45 D HN 0.572 nan 8.370 nan 0.000 0.430 46 Y N 0.142 120.448 120.300 0.009 0.000 2.263 46 Y HA 0.214 4.764 4.550 -0.000 0.000 0.292 46 Y C 1.320 177.219 175.900 -0.002 0.000 1.130 46 Y CA 1.505 59.607 58.100 0.003 0.000 1.179 46 Y CB 0.155 38.616 38.460 0.002 0.000 0.998 46 Y HN 0.239 nan 8.280 nan 0.000 0.532 47 A N 1.395 124.237 122.820 0.037 0.000 2.478 47 A HA 0.277 4.597 4.320 -0.000 0.000 0.327 47 A C 0.983 178.544 177.584 -0.038 0.000 1.431 47 A CA -0.667 51.349 52.037 -0.035 0.000 1.014 47 A CB 0.161 19.184 19.000 0.038 0.000 1.143 47 A HN 0.253 nan 8.150 nan 0.000 0.532 48 K N 1.859 122.211 120.400 -0.080 0.000 2.097 48 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 48 K C 1.080 177.673 176.600 -0.012 0.000 1.049 48 K CA 1.487 57.747 56.287 -0.045 0.000 0.933 48 K CB -0.056 32.406 32.500 -0.063 0.000 0.717 48 K HN 0.659 nan 8.250 nan 0.000 0.442 49 K N 0.634 121.022 120.400 -0.021 0.000 2.525 49 K HA 0.093 4.413 4.320 -0.000 0.000 0.192 49 K C 0.291 176.900 176.600 0.015 0.000 1.029 49 K CA -0.140 56.143 56.287 -0.007 0.000 1.029 49 K CB 0.257 32.742 32.500 -0.025 0.000 0.814 49 K HN 0.092 nan 8.250 nan 0.000 0.503 50 A N 0.665 123.499 122.820 0.023 0.000 2.302 50 A HA 0.135 4.455 4.320 -0.000 0.000 0.285 50 A C 0.141 177.768 177.584 0.071 0.000 1.105 50 A CA -0.604 51.460 52.037 0.045 0.000 0.816 50 A CB 0.538 19.563 19.000 0.042 0.000 1.067 50 A HN 0.075 nan 8.150 nan 0.000 0.489 51 D N 0.716 121.169 120.400 0.089 0.000 2.144 51 D HA 0.147 4.787 4.640 -0.000 0.000 0.200 51 D C 0.901 177.210 176.300 0.014 0.000 0.978 51 D CA 2.150 56.202 54.000 0.087 0.000 0.833 51 D CB 0.069 40.914 40.800 0.076 0.000 0.961 51 D HN 0.745 nan 8.370 nan 0.000 0.470 52 G N -1.193 107.620 108.800 0.022 0.000 2.742 52 G HA2 0.530 4.490 3.960 -0.000 0.000 0.296 52 G HA3 0.530 4.490 3.960 -0.000 0.000 0.296 52 G C -1.219 173.709 174.900 0.047 0.000 1.436 52 G CA -0.294 44.818 45.100 0.019 0.000 0.928 52 G HN 0.127 nan 8.290 nan 0.000 0.520 53 S N -0.810 114.926 115.700 0.059 0.000 2.588 53 S HA 0.939 5.409 4.470 -0.000 0.000 0.269 53 S C -0.797 173.855 174.600 0.086 0.000 1.157 53 S CA -0.207 58.041 58.200 0.078 0.000 0.824 53 S CB 1.806 65.060 63.200 0.091 0.000 1.126 53 S HN 2.428 nan 8.310 nan 0.000 0.464 54 A N 0.717 123.586 122.820 0.083 0.000 2.517 54 A HA 0.735 5.055 4.320 -0.000 0.000 0.297 54 A C -1.759 175.834 177.584 0.014 0.000 1.050 54 A CA -0.574 51.495 52.037 0.054 0.000 0.694 54 A CB 1.502 20.522 19.000 0.032 0.000 1.277 54 A HN 1.279 nan 8.150 nan 0.000 0.400 55 L N 3.018 124.214 121.223 -0.046 0.000 2.280 55 L HA 0.682 5.022 4.340 -0.000 0.000 0.287 55 L C -0.973 175.810 176.870 -0.145 0.000 1.023 55 L CA -0.268 54.470 54.840 -0.171 0.000 0.819 55 L CB 1.453 43.243 42.059 -0.447 0.000 1.212 55 L HN 0.450 nan 8.230 nan 0.000 0.420 56 V N 5.559 125.400 119.914 -0.122 0.000 2.398 56 V HA 0.454 4.574 4.120 -0.000 0.000 0.286 56 V C -0.203 175.826 176.094 -0.107 0.000 1.026 56 V CA -0.758 61.470 62.300 -0.120 0.000 0.868 56 V CB 1.517 33.283 31.823 -0.095 0.000 0.982 56 V HN 0.638 nan 8.190 nan 0.000 0.443 57 K N 5.034 125.372 120.400 -0.105 0.000 2.367 57 K HA 0.592 4.912 4.320 -0.000 0.000 0.263 57 K C -1.184 175.387 176.600 -0.049 0.000 1.000 57 K CA -0.665 55.581 56.287 -0.070 0.000 0.891 57 K CB 1.904 34.367 32.500 -0.060 0.000 1.117 57 K HN 0.418 nan 8.250 nan 0.000 0.443 58 L N 3.295 124.503 121.223 -0.025 0.000 2.353 58 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 58 L C 0.502 177.388 176.870 0.027 0.000 1.003 58 L CA 0.663 55.512 54.840 0.016 0.000 0.862 58 L CB 0.748 42.831 42.059 0.040 0.000 1.221 58 L HN 0.901 nan 8.230 nan 0.000 0.430 59 G N 3.380 112.200 108.800 0.034 0.000 2.591 59 G HA2 -0.431 3.529 3.960 -0.000 0.000 0.298 59 G HA3 -0.431 3.529 3.960 -0.000 0.000 0.298 59 G C 0.708 175.618 174.900 0.016 0.000 1.195 59 G CA 0.715 45.833 45.100 0.029 0.000 0.989 59 G HN 1.143 nan 8.290 nan 0.000 0.551 60 T N -1.792 112.773 114.554 0.019 0.000 3.107 60 T HA 0.401 4.751 4.350 -0.000 0.000 0.249 60 T C 1.030 175.734 174.700 0.007 0.000 1.096 60 T CA 1.444 63.554 62.100 0.017 0.000 1.012 60 T CB -0.071 68.815 68.868 0.029 0.000 0.977 60 T HN 0.756 nan 8.240 nan 0.000 0.527 61 T N 3.355 117.905 114.554 -0.008 0.000 2.814 61 T HA 0.474 4.824 4.350 -0.000 0.000 0.297 61 T C -0.276 174.396 174.700 -0.046 0.000 0.956 61 T CA -0.088 61.986 62.100 -0.042 0.000 1.123 61 T CB 0.601 69.424 68.868 -0.075 0.000 0.902 61 T HN 0.300 nan 8.240 nan 0.000 0.528 62 M N 3.520 123.090 119.600 -0.049 0.000 2.311 62 M HA 0.528 5.008 4.480 -0.000 0.000 0.325 62 M C -1.236 175.034 176.300 -0.050 0.000 1.061 62 M CA -0.850 54.417 55.300 -0.055 0.000 0.957 62 M CB 2.078 34.648 32.600 -0.050 0.000 1.646 62 M HN 0.289 nan 8.290 nan 0.000 0.434 63 V N 4.336 124.218 119.914 -0.053 0.000 2.623 63 V HA 0.454 4.574 4.120 -0.000 0.000 0.304 63 V C -1.179 174.905 176.094 -0.018 0.000 1.054 63 V CA -0.808 61.479 62.300 -0.022 0.000 0.882 63 V CB 2.257 34.065 31.823 -0.026 0.000 1.002 63 V HN 0.697 nan 8.190 nan 0.000 0.424 64 L N 4.911 126.154 121.223 0.034 0.000 2.276 64 L HA 0.910 5.250 4.340 -0.000 0.000 0.286 64 L C 0.207 177.144 176.870 0.111 0.000 1.024 64 L CA 0.004 54.871 54.840 0.046 0.000 0.826 64 L CB 0.966 43.052 42.059 0.046 0.000 1.211 64 L HN 0.791 nan 8.230 nan 0.000 0.422 65 A N 3.443 126.316 122.820 0.088 0.000 2.312 65 A HA 0.930 5.250 4.320 -0.000 0.000 0.328 65 A C -0.020 177.625 177.584 0.102 0.000 1.158 65 A CA 0.059 52.161 52.037 0.109 0.000 0.821 65 A CB 1.138 20.188 19.000 0.084 0.000 1.170 65 A HN 0.928 nan 8.150 nan 0.000 0.490 66 G N 0.209 109.077 108.800 0.113 0.000 2.719 66 G HA2 0.595 4.555 3.960 -0.000 0.000 0.298 66 G HA3 0.595 4.555 3.960 -0.000 0.000 0.298 66 G C -0.550 174.415 174.900 0.108 0.000 1.411 66 G CA 0.133 45.289 45.100 0.093 0.000 0.991 66 G HN 1.176 nan 8.290 nan 0.000 0.509 67 T N -1.253 113.356 114.554 0.092 0.000 2.925 67 T HA 0.812 5.162 4.350 -0.000 0.000 0.285 67 T C -0.550 174.222 174.700 0.120 0.000 1.021 67 T CA -0.862 61.303 62.100 0.108 0.000 1.042 67 T CB 2.474 71.378 68.868 0.061 0.000 1.037 67 T HN 0.436 nan 8.240 nan 0.000 0.481 68 K N 1.092 121.602 120.400 0.182 0.000 2.513 68 K HA 0.657 4.977 4.320 -0.000 0.000 0.251 68 K C -1.869 174.908 176.600 0.296 0.000 0.939 68 K CA -0.611 55.794 56.287 0.197 0.000 0.793 68 K CB 1.529 34.120 32.500 0.151 0.000 1.241 68 K HN 0.502 nan 8.250 nan 0.000 0.431 69 L N 2.647 124.018 121.223 0.247 0.000 2.307 69 L HA 0.552 4.892 4.340 -0.000 0.000 0.284 69 L C -0.600 176.562 176.870 0.487 0.000 1.023 69 L CA -0.024 54.994 54.840 0.296 0.000 0.810 69 L CB 1.706 43.750 42.059 -0.025 0.000 1.231 69 L HN 0.644 nan 8.230 nan 0.000 0.423 70 E N 2.748 123.302 120.200 0.589 0.000 2.383 70 E HA 0.511 4.861 4.350 -0.000 0.000 0.275 70 E C -1.215 175.577 176.600 0.320 0.000 0.918 70 E CA -0.746 55.933 56.400 0.465 0.000 0.764 70 E CB 2.671 32.615 29.700 0.408 0.000 1.252 70 E HN 0.366 nan 8.360 nan 0.000 0.449 71 I N 2.245 122.849 120.570 0.056 0.000 2.342 71 I HA 0.229 4.399 4.170 -0.000 0.000 0.291 71 I C -0.385 175.686 176.117 -0.077 0.000 1.010 71 I CA 0.052 61.241 61.300 -0.186 0.000 1.308 71 I CB 0.613 38.401 38.000 -0.354 0.000 1.400 71 I HN 0.278 nan 8.210 nan 0.000 0.488 72 D N 4.790 125.133 120.400 -0.094 0.000 2.601 72 D HA 0.317 4.957 4.640 -0.000 0.000 0.230 72 D C -0.118 176.114 176.300 -0.114 0.000 1.106 72 D CA -0.516 53.436 54.000 -0.080 0.000 0.873 72 D CB 1.870 42.626 40.800 -0.073 0.000 1.515 72 D HN 0.408 nan 8.370 nan 0.000 0.468 73 K N 1.700 122.034 120.400 -0.110 0.000 2.401 73 K HA 0.328 4.648 4.320 -0.000 0.000 0.278 73 K C -2.252 174.259 176.600 -0.147 0.000 1.018 73 K CA -0.931 55.290 56.287 -0.110 0.000 0.981 73 K CB -0.727 31.718 32.500 -0.093 0.000 0.933 73 K HN 0.267 nan 8.250 nan 0.000 0.477 74 P HA 0.130 nan 4.420 nan 0.000 0.272 74 P C -0.508 176.736 177.300 -0.093 0.000 1.240 74 P CA -0.429 62.627 63.100 -0.073 0.000 0.791 74 P CB 0.181 31.887 31.700 0.010 0.000 0.978 75 Y N -1.112 119.173 120.300 -0.025 0.000 2.554 75 Y HA 0.059 4.609 4.550 -0.000 0.000 0.353 75 Y C 2.577 178.468 175.900 -0.016 0.000 1.269 75 Y CA 0.880 58.968 58.100 -0.020 0.000 1.494 75 Y CB -0.655 37.792 38.460 -0.022 0.000 1.365 75 Y HN 0.500 nan 8.280 nan 0.000 0.664 76 E N 0.699 120.990 120.200 0.152 0.000 2.072 76 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 76 E C 1.210 177.855 176.600 0.075 0.000 0.985 76 E CA 1.689 58.137 56.400 0.081 0.000 0.801 76 E CB -0.890 28.846 29.700 0.060 0.000 0.750 76 E HN 0.849 nan 8.360 nan 0.000 0.452 77 D N -0.560 119.894 120.400 0.090 0.000 2.327 77 D HA -0.007 4.633 4.640 -0.000 0.000 0.205 77 D C 1.231 177.545 176.300 0.023 0.000 0.989 77 D CA 1.046 55.069 54.000 0.038 0.000 0.873 77 D CB 0.131 40.937 40.800 0.010 0.000 0.955 77 D HN 0.357 nan 8.370 nan 0.000 0.515 78 T N -1.867 112.719 114.554 0.052 0.000 3.375 78 T HA 0.404 4.754 4.350 -0.000 0.000 0.363 78 T C -2.158 172.590 174.700 0.079 0.000 1.837 78 T CA -1.731 60.391 62.100 0.037 0.000 1.445 78 T CB 1.275 70.132 68.868 -0.019 0.000 1.089 78 T HN -0.187 nan 8.240 nan 0.000 0.722 79 P HA 0.086 nan 4.420 nan 0.000 0.225 79 P C 0.485 177.803 177.300 0.030 0.000 1.156 79 P CA 0.533 63.658 63.100 0.041 0.000 0.787 79 P CB 0.193 31.908 31.700 0.025 0.000 0.802 80 N N 0.108 118.824 118.700 0.027 0.000 2.610 80 N HA 0.172 4.912 4.740 -0.000 0.000 0.309 80 N C -0.326 175.198 175.510 0.024 0.000 1.536 80 N CA 0.088 53.150 53.050 0.020 0.000 0.954 80 N CB 0.666 39.160 38.487 0.012 0.000 1.310 80 N HN 0.282 nan 8.380 nan 0.000 0.502 81 Q N -0.578 119.245 119.800 0.039 0.000 2.315 81 Q HA 0.464 4.804 4.340 -0.000 0.000 0.273 81 Q C 0.088 176.128 176.000 0.067 0.000 1.053 81 Q CA -0.807 55.022 55.803 0.043 0.000 0.817 81 Q CB 2.553 31.310 28.738 0.032 0.000 1.326 81 Q HN 0.282 nan 8.270 nan 0.000 0.423 82 G N 1.567 110.407 108.800 0.067 0.000 2.611 82 G HA2 0.208 4.168 3.960 -0.000 0.000 0.273 82 G HA3 0.208 4.168 3.960 -0.000 0.000 0.273 82 G C -0.302 174.648 174.900 0.082 0.000 1.305 82 G CA -0.294 44.857 45.100 0.086 0.000 1.010 82 G HN 0.541 nan 8.290 nan 0.000 0.509 83 N N -0.895 117.844 118.700 0.065 0.000 2.314 83 N HA 0.448 5.188 4.740 -0.000 0.000 0.304 83 N C -1.382 174.098 175.510 -0.051 0.000 1.073 83 N CA -0.546 52.527 53.050 0.040 0.000 0.822 83 N CB 2.423 40.935 38.487 0.042 0.000 1.280 83 N HN 0.323 nan 8.380 nan 0.000 0.489 84 L N 2.032 123.215 121.223 -0.067 0.000 2.333 84 L HA 0.627 4.967 4.340 -0.000 0.000 0.280 84 L C -1.279 175.514 176.870 -0.128 0.000 1.004 84 L CA -0.402 54.382 54.840 -0.093 0.000 0.820 84 L CB 0.837 42.864 42.059 -0.053 0.000 1.247 84 L HN 0.488 nan 8.230 nan 0.000 0.416 85 I N 6.030 126.488 120.570 -0.186 0.000 2.411 85 I HA 0.429 4.599 4.170 -0.000 0.000 0.284 85 I C -0.770 175.353 176.117 0.010 0.000 1.012 85 I CA -0.749 60.462 61.300 -0.147 0.000 1.119 85 I CB 1.852 39.618 38.000 -0.390 0.000 1.261 85 I HN 0.252 nan 8.210 nan 0.000 0.448 86 V N 5.317 125.252 119.914 0.034 0.000 2.472 86 V HA 0.470 4.590 4.120 -0.000 0.000 0.290 86 V C -0.363 175.784 176.094 0.089 0.000 1.037 86 V CA -0.592 61.749 62.300 0.068 0.000 0.908 86 V CB 1.836 33.682 31.823 0.038 0.000 0.985 86 V HN 0.769 nan 8.190 nan 0.000 0.454 87 N N 2.505 121.268 118.700 0.106 0.000 2.336 87 N HA 0.636 5.376 4.740 -0.000 0.000 0.290 87 N C -1.623 173.905 175.510 0.030 0.000 1.058 87 N CA -0.323 52.778 53.050 0.085 0.000 0.865 87 N CB 2.152 40.724 38.487 0.141 0.000 1.581 87 N HN 0.390 nan 8.380 nan 0.000 0.480 88 V N 2.230 122.129 119.914 -0.026 0.000 2.604 88 V HA 0.523 4.643 4.120 -0.000 0.000 0.305 88 V C -0.615 175.370 176.094 -0.182 0.000 1.043 88 V CA -0.621 61.626 62.300 -0.088 0.000 0.888 88 V CB 1.801 33.597 31.823 -0.044 0.000 0.995 88 V HN 0.637 nan 8.190 nan 0.000 0.429 89 E N 4.394 124.384 120.200 -0.350 0.000 2.224 89 E HA 0.530 4.880 4.350 -0.000 0.000 0.265 89 E C -1.463 174.996 176.600 -0.236 0.000 0.878 89 E CA -0.633 55.533 56.400 -0.391 0.000 0.759 89 E CB 2.599 31.831 29.700 -0.781 0.000 1.164 89 E HN 0.490 nan 8.360 nan 0.000 0.414 90 L N 3.936 125.104 121.223 -0.091 0.000 2.307 90 L HA 0.375 4.715 4.340 -0.000 0.000 0.282 90 L C 0.947 177.830 176.870 0.022 0.000 1.051 90 L CA -0.264 54.584 54.840 0.012 0.000 0.804 90 L CB 0.778 42.889 42.059 0.087 0.000 1.197 90 L HN 0.531 nan 8.230 nan 0.000 0.431 91 L N 0.443 121.706 121.223 0.066 0.000 2.547 91 L HA 0.269 4.609 4.340 -0.000 0.000 0.218 91 L C -0.948 175.964 176.870 0.070 0.000 1.048 91 L CA -0.426 54.458 54.840 0.073 0.000 0.859 91 L CB -1.203 40.921 42.059 0.107 0.000 1.128 91 L HN 0.543 nan 8.230 nan 0.000 0.483 105 E N -1.549 118.655 120.200 0.006 0.000 1.686 105 E HA -0.014 4.336 4.350 -0.000 0.000 0.242 105 E C 0.432 177.038 176.600 0.010 0.000 1.064 105 E CA 0.215 56.620 56.400 0.007 0.000 1.555 105 E CB -0.810 28.893 29.700 0.005 0.000 4.074 105 E HN 0.197 nan 8.360 nan 0.000 0.884 106 N N 1.399 120.110 118.700 0.017 0.000 2.188 106 N HA -0.067 4.673 4.740 -0.000 0.000 0.184 106 N C 1.740 177.267 175.510 0.027 0.000 1.018 106 N CA 1.354 54.422 53.050 0.030 0.000 0.858 106 N CB -0.051 38.468 38.487 0.054 0.000 0.989 106 N HN 0.271 nan 8.380 nan 0.000 0.426 107 A N 1.567 124.398 122.820 0.019 0.000 1.933 107 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 107 A C 2.298 179.882 177.584 -0.000 0.000 1.175 107 A CA 0.852 52.890 52.037 0.003 0.000 0.628 107 A CB -0.551 18.440 19.000 -0.014 0.000 0.814 107 A HN 0.150 nan 8.150 nan 0.000 0.444 108 I N -0.796 119.776 120.570 0.004 0.000 2.202 108 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 108 I C 2.580 178.700 176.117 0.004 0.000 1.091 108 I CA 1.591 62.895 61.300 0.006 0.000 1.368 108 I CB -0.290 37.714 38.000 0.008 0.000 1.058 108 I HN 0.510 nan 8.210 nan 0.000 0.410 109 E N 1.407 121.610 120.200 0.004 0.000 2.049 109 E HA -0.253 4.097 4.350 -0.000 0.000 0.198 109 E C 2.376 178.976 176.600 -0.001 0.000 1.007 109 E CA 1.577 57.977 56.400 0.000 0.000 0.809 109 E CB -0.111 29.590 29.700 0.002 0.000 0.749 109 E HN 0.414 nan 8.360 nan 0.000 0.450 110 L N 0.538 121.763 121.223 0.003 0.000 1.990 110 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 110 L C 2.787 179.657 176.870 -0.000 0.000 1.072 110 L CA 1.495 56.335 54.840 -0.000 0.000 0.755 110 L CB -0.637 41.421 42.059 -0.002 0.000 0.889 110 L HN 0.231 nan 8.230 nan 0.000 0.432 111 A N 0.045 122.866 122.820 0.002 0.000 1.892 111 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 111 A C 2.385 179.973 177.584 0.007 0.000 1.188 111 A CA 1.962 54.005 52.037 0.009 0.000 0.631 111 A CB -0.571 18.437 19.000 0.014 0.000 0.822 111 A HN 0.378 nan 8.150 nan 0.000 0.447 112 R N -0.901 119.600 120.500 0.001 0.000 2.075 112 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 112 R C 2.071 178.365 176.300 -0.009 0.000 1.126 112 R CA 1.328 57.425 56.100 -0.005 0.000 0.963 112 R CB -0.598 29.698 30.300 -0.008 0.000 0.858 112 R HN 0.407 nan 8.270 nan 0.000 0.435 113 V N 0.732 120.639 119.914 -0.010 0.000 2.261 113 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 113 V C 2.421 178.511 176.094 -0.008 0.000 1.047 113 V CA 1.615 63.905 62.300 -0.016 0.000 1.015 113 V CB -0.352 31.458 31.823 -0.022 0.000 0.642 113 V HN 0.099 nan 8.190 nan 0.000 0.446 114 V N 0.414 120.329 119.914 0.001 0.000 2.255 114 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 114 V C 2.441 178.542 176.094 0.011 0.000 1.051 114 V CA 2.441 64.748 62.300 0.011 0.000 1.018 114 V CB -0.747 31.086 31.823 0.016 0.000 0.641 114 V HN 0.692 nan 8.190 nan 0.000 0.445 115 D N 0.029 120.433 120.400 0.006 0.000 2.137 115 D HA -0.268 4.372 4.640 -0.000 0.000 0.189 115 D C 2.376 178.674 176.300 -0.003 0.000 0.998 115 D CA 2.062 56.062 54.000 0.000 0.000 0.839 115 D CB -0.133 40.664 40.800 -0.006 0.000 0.962 115 D HN 0.308 nan 8.370 nan 0.000 0.446 116 R N -0.104 120.392 120.500 -0.008 0.000 2.119 116 R HA -0.168 4.172 4.340 -0.000 0.000 0.246 116 R C 2.645 178.945 176.300 -0.001 0.000 1.146 116 R CA 2.026 58.120 56.100 -0.010 0.000 0.962 116 R CB -0.287 30.003 30.300 -0.017 0.000 0.863 116 R HN 0.311 nan 8.270 nan 0.000 0.442 117 S N 0.082 115.785 115.700 0.005 0.000 2.406 117 S HA -0.048 4.422 4.470 -0.000 0.000 0.228 117 S C 2.019 176.645 174.600 0.043 0.000 1.020 117 S CA 0.658 58.870 58.200 0.019 0.000 0.965 117 S CB -0.261 62.949 63.200 0.017 0.000 0.798 117 S HN 0.244 nan 8.310 nan 0.000 0.488 118 L N 0.661 121.905 121.223 0.035 0.000 2.109 118 L HA 0.098 4.438 4.340 -0.000 0.000 0.207 118 L C 3.143 180.027 176.870 0.023 0.000 1.086 118 L CA 1.355 56.218 54.840 0.038 0.000 0.760 118 L CB -0.401 41.672 42.059 0.023 0.000 0.910 118 L HN 0.314 nan 8.230 nan 0.000 0.437 119 R N 0.121 120.626 120.500 0.008 0.000 2.055 119 R HA -0.121 4.219 4.340 -0.000 0.000 0.226 119 R C 1.834 178.137 176.300 0.006 0.000 1.135 119 R CA 1.503 57.600 56.100 -0.005 0.000 0.959 119 R CB 0.001 30.290 30.300 -0.019 0.000 0.854 119 R HN 0.265 nan 8.270 nan 0.000 0.431 120 D N 0.105 120.513 120.400 0.013 0.000 2.178 120 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 120 D C 1.862 178.190 176.300 0.048 0.000 0.974 120 D CA 1.583 55.595 54.000 0.019 0.000 0.841 120 D CB -0.089 40.718 40.800 0.011 0.000 0.953 120 D HN 0.313 nan 8.370 nan 0.000 0.478 121 S N 0.299 116.046 115.700 0.078 0.000 2.481 121 S HA -0.096 4.374 4.470 -0.000 0.000 0.231 121 S C 1.013 175.712 174.600 0.165 0.000 0.996 121 S CA 0.280 58.574 58.200 0.158 0.000 0.942 121 S CB -0.201 63.136 63.200 0.227 0.000 0.768 121 S HN 0.149 nan 8.310 nan 0.000 0.520 122 K N 0.293 120.729 120.400 0.061 0.000 3.035 122 K HA -0.243 4.077 4.320 -0.000 0.000 0.262 122 K C 1.143 177.661 176.600 -0.137 0.000 1.024 122 K CA 0.296 56.571 56.287 -0.019 0.000 0.748 122 K CB -1.828 30.662 32.500 -0.017 0.000 1.247 122 K HN 0.603 nan 8.250 nan 0.000 0.482 123 A N 0.283 123.055 122.820 -0.080 0.000 1.883 123 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 123 A C 0.921 178.368 177.584 -0.227 0.000 1.186 123 A CA 1.143 53.056 52.037 -0.207 0.000 0.624 123 A CB 0.043 19.089 19.000 0.076 0.000 0.822 123 A HN 0.334 nan 8.150 nan 0.000 0.444 124 L N 0.397 121.541 121.223 -0.133 0.000 2.275 124 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 124 L C -0.990 175.812 176.870 -0.113 0.000 1.046 124 L CA -0.677 54.080 54.840 -0.139 0.000 0.805 124 L CB 1.273 43.270 42.059 -0.103 0.000 1.193 124 L HN 0.166 nan 8.230 nan 0.000 0.426 125 D N 4.325 124.655 120.400 -0.117 0.000 2.411 125 D HA 0.171 4.811 4.640 -0.000 0.000 0.225 125 D C 1.023 177.295 176.300 -0.048 0.000 1.156 125 D CA -0.001 53.951 54.000 -0.081 0.000 0.874 125 D CB 0.653 41.402 40.800 -0.085 0.000 1.034 125 D HN 0.645 nan 8.370 nan 0.000 0.502 126 L N 2.479 123.684 121.223 -0.031 0.000 2.201 126 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 126 L C 2.358 179.235 176.870 0.012 0.000 1.105 126 L CA 1.364 56.201 54.840 -0.006 0.000 0.775 126 L CB -0.554 41.501 42.059 -0.006 0.000 0.913 126 L HN 0.494 nan 8.230 nan 0.000 0.440 127 T N -3.477 111.078 114.554 0.002 0.000 3.007 127 T HA -0.148 4.202 4.350 -0.000 0.000 0.270 127 T C 1.566 176.276 174.700 0.017 0.000 1.107 127 T CA 0.727 62.833 62.100 0.010 0.000 1.118 127 T CB -0.143 68.726 68.868 0.001 0.000 0.889 127 T HN 0.262 nan 8.240 nan 0.000 0.506 128 K N 0.346 120.754 120.400 0.014 0.000 2.417 128 K HA 0.367 4.687 4.320 -0.000 0.000 0.196 128 K C 1.024 177.664 176.600 0.066 0.000 1.023 128 K CA -0.060 56.241 56.287 0.024 0.000 1.122 128 K CB 0.102 32.600 32.500 -0.004 0.000 0.850 128 K HN 0.380 nan 8.250 nan 0.000 0.521 129 L N 0.923 122.201 121.223 0.092 0.000 2.640 129 L HA 0.126 4.466 4.340 -0.000 0.000 0.230 129 L C 0.086 177.072 176.870 0.193 0.000 1.123 129 L CA -0.214 54.749 54.840 0.204 0.000 0.900 129 L CB 0.661 42.831 42.059 0.186 0.000 1.146 129 L HN -0.137 nan 8.230 nan 0.000 0.484 130 V N 0.801 120.772 119.914 0.095 0.000 2.637 130 V HA 0.040 4.160 4.120 -0.000 0.000 0.296 130 V C 1.091 177.197 176.094 0.020 0.000 1.046 130 V CA 0.411 62.732 62.300 0.035 0.000 1.066 130 V CB 1.672 33.507 31.823 0.021 0.000 0.968 130 V HN 0.162 nan 8.190 nan 0.000 0.483 131 I N 2.199 122.735 120.570 -0.056 0.000 3.649 131 I HA 0.226 4.396 4.170 -0.000 0.000 0.234 131 I C 0.797 176.882 176.117 -0.053 0.000 1.053 131 I CA 0.274 61.528 61.300 -0.077 0.000 1.538 131 I CB 0.181 38.052 38.000 -0.214 0.000 1.445 131 I HN 0.530 nan 8.210 nan 0.000 0.464 132 E N 2.208 122.365 120.200 -0.072 0.000 2.114 132 E HA 0.292 4.642 4.350 -0.000 0.000 0.266 132 E C -2.373 174.202 176.600 -0.041 0.000 0.896 132 E CA -2.173 54.199 56.400 -0.047 0.000 0.750 132 E CB 1.339 31.010 29.700 -0.049 0.000 1.121 132 E HN -0.008 nan 8.360 nan 0.000 0.413 133 P HA -0.089 nan 4.420 nan 0.000 0.262 133 P C 0.863 178.153 177.300 -0.018 0.000 1.182 133 P CA 0.973 64.063 63.100 -0.016 0.000 0.761 133 P CB 0.557 32.252 31.700 -0.007 0.000 0.795 134 G N 1.457 110.248 108.800 -0.015 0.000 2.377 134 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.250 134 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.250 134 G C 1.278 176.161 174.900 -0.028 0.000 1.039 134 G CA 1.045 46.136 45.100 -0.014 0.000 0.625 134 G HN 0.801 nan 8.290 nan 0.000 0.526 135 K N -0.373 120.005 120.400 -0.037 0.000 2.108 135 K HA 0.691 5.011 4.320 -0.000 0.000 0.204 135 K C 1.414 177.971 176.600 -0.071 0.000 1.036 135 K CA 2.155 58.412 56.287 -0.050 0.000 0.965 135 K CB -0.289 32.182 32.500 -0.048 0.000 0.804 135 K HN 2.080 nan 8.250 nan 0.000 0.454 136 S N -0.598 115.048 115.700 -0.088 0.000 2.572 136 S HA 0.604 5.074 4.470 -0.000 0.000 0.274 136 S C -0.547 173.958 174.600 -0.160 0.000 1.150 136 S CA -0.156 57.963 58.200 -0.134 0.000 0.944 136 S CB 0.939 64.039 63.200 -0.166 0.000 1.071 136 S HN 1.101 nan 8.310 nan 0.000 0.479 137 V N -1.096 118.716 119.914 -0.170 0.000 3.102 137 V HA 0.799 4.919 4.120 -0.000 0.000 0.312 137 V C -1.224 174.766 176.094 -0.173 0.000 1.135 137 V CA -1.504 60.713 62.300 -0.139 0.000 1.022 137 V CB 0.864 32.672 31.823 -0.026 0.000 1.056 137 V HN 0.986 nan 8.190 nan 0.000 0.436 138 W N 0.406 121.703 121.300 -0.004 0.000 2.272 138 W HA 0.618 5.277 4.660 -0.000 0.000 0.318 138 W C 0.356 176.860 176.519 -0.026 0.000 1.255 138 W CA 0.058 57.404 57.345 0.001 0.000 1.200 138 W CB 1.425 30.887 29.460 0.004 0.000 1.170 138 W HN 0.621 nan 8.180 nan 0.000 0.549 139 T N 3.051 117.763 114.554 0.264 0.000 2.771 139 T HA 0.362 4.712 4.350 -0.000 0.000 0.281 139 T C -0.593 174.141 174.700 0.057 0.000 0.982 139 T CA -0.627 61.495 62.100 0.037 0.000 0.978 139 T CB 0.963 69.762 68.868 -0.116 0.000 0.930 139 T HN 0.058 nan 8.240 nan 0.000 0.447 140 V N 4.280 124.160 119.914 -0.056 0.000 2.311 140 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 140 V C -0.722 175.336 176.094 -0.060 0.000 1.022 140 V CA -1.050 61.249 62.300 -0.002 0.000 0.830 140 V CB 0.208 32.022 31.823 -0.015 0.000 1.012 140 V HN 0.844 nan 8.190 nan 0.000 0.452 141 W N 5.662 127.006 121.300 0.074 0.000 2.388 141 W HA 0.532 5.192 4.660 -0.000 0.000 0.308 141 W C -0.191 176.364 176.519 0.061 0.000 1.263 141 W CA -0.475 56.913 57.345 0.070 0.000 1.286 141 W CB 0.883 30.388 29.460 0.075 0.000 1.294 141 W HN 0.368 nan 8.180 nan 0.000 0.493 142 L N 5.635 127.009 121.223 0.251 0.000 2.276 142 L HA 0.425 4.765 4.340 -0.000 0.000 0.286 142 L C -0.691 176.301 176.870 0.203 0.000 1.024 142 L CA -0.320 54.629 54.840 0.181 0.000 0.826 142 L CB 0.399 42.521 42.059 0.106 0.000 1.211 142 L HN 0.307 nan 8.230 nan 0.000 0.422 143 D N 5.070 125.599 120.400 0.215 0.000 2.344 143 D HA 0.362 5.002 4.640 -0.000 0.000 0.239 143 D C -0.932 175.532 176.300 0.272 0.000 1.064 143 D CA -0.185 53.967 54.000 0.254 0.000 0.829 143 D CB 2.565 43.554 40.800 0.314 0.000 1.129 143 D HN 0.246 nan 8.370 nan 0.000 0.506 144 V N 3.443 123.482 119.914 0.209 0.000 2.378 144 V HA 0.226 4.346 4.120 -0.000 0.000 0.288 144 V C -0.960 175.208 176.094 0.124 0.000 1.016 144 V CA -0.705 61.696 62.300 0.169 0.000 0.840 144 V CB 0.886 32.752 31.823 0.072 0.000 0.994 144 V HN 0.407 nan 8.190 nan 0.000 0.431 145 Y N 3.248 123.564 120.300 0.026 0.000 2.356 145 Y HA 0.457 5.007 4.550 0.000 0.000 0.334 145 Y C 0.227 176.130 175.900 0.005 0.000 0.958 145 Y CA -0.797 57.317 58.100 0.023 0.000 1.196 145 Y CB 1.938 40.416 38.460 0.032 0.000 1.137 145 Y HN 0.410 nan 8.280 nan 0.000 0.485 146 V N 6.479 126.419 119.914 0.044 0.000 2.415 146 V HA 0.003 4.123 4.120 -0.000 0.000 0.267 146 V C 0.982 177.116 176.094 0.067 0.000 1.042 146 V CA 0.403 62.714 62.300 0.017 0.000 1.000 146 V CB 0.197 31.996 31.823 -0.041 0.000 1.015 146 V HN 0.848 nan 8.190 nan 0.000 0.478 147 L N 2.348 123.607 121.223 0.061 0.000 2.298 147 L HA 0.332 4.672 4.340 -0.000 0.000 0.209 147 L C 0.441 177.347 176.870 0.060 0.000 1.084 147 L CA 0.706 55.589 54.840 0.072 0.000 0.816 147 L CB 0.238 42.327 42.059 0.050 0.000 0.967 147 L HN 0.560 nan 8.230 nan 0.000 0.460 148 D N -1.153 119.270 120.400 0.038 0.000 2.736 148 D HA 0.164 4.804 4.640 -0.000 0.000 0.243 148 D C -1.477 174.855 176.300 0.053 0.000 1.304 148 D CA -0.468 53.564 54.000 0.054 0.000 0.934 148 D CB 1.186 42.003 40.800 0.028 0.000 1.382 148 D HN -0.094 nan 8.370 nan 0.000 0.571 149 Y N 2.209 122.517 120.300 0.013 0.000 2.600 149 Y HA 0.439 4.989 4.550 -0.000 0.000 0.351 149 Y C 1.274 177.181 175.900 0.012 0.000 1.042 149 Y CA -0.041 58.067 58.100 0.012 0.000 1.333 149 Y CB 0.954 39.420 38.460 0.010 0.000 1.172 149 Y HN 0.554 nan 8.280 nan 0.000 0.517 150 G N 2.930 111.786 108.800 0.093 0.000 3.651 150 G HA2 0.436 4.396 3.960 -0.000 0.000 0.279 150 G HA3 0.436 4.396 3.960 -0.000 0.000 0.279 150 G C 0.293 175.252 174.900 0.099 0.000 1.024 150 G CA 0.080 45.243 45.100 0.105 0.000 0.813 150 G HN 1.073 nan 8.290 nan 0.000 0.518 151 G N 0.481 109.361 108.800 0.133 0.000 2.705 151 G HA2 0.143 4.103 3.960 -0.000 0.000 0.686 151 G HA3 0.143 4.103 3.960 -0.000 0.000 0.686 151 G C 0.050 174.946 174.900 -0.007 0.000 1.285 151 G CA 0.071 45.245 45.100 0.123 0.000 0.800 151 G HN 1.342 nan 8.290 nan 0.000 0.611 152 N N -1.062 117.646 118.700 0.012 0.000 2.714 152 N HA -0.178 4.562 4.740 -0.000 0.000 0.253 152 N C 1.397 176.869 175.510 -0.062 0.000 1.024 152 N CA 1.701 54.745 53.050 -0.010 0.000 0.726 152 N CB -0.916 37.573 38.487 0.003 0.000 0.908 152 N HN 1.408 nan 8.380 nan 0.000 0.542 153 V N 0.060 119.877 119.914 -0.160 0.000 2.427 153 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 153 V C 2.314 178.347 176.094 -0.101 0.000 1.051 153 V CA 1.702 63.862 62.300 -0.234 0.000 1.048 153 V CB -0.462 31.075 31.823 -0.476 0.000 0.666 153 V HN 0.574 nan 8.190 nan 0.000 0.456 154 L N 0.748 121.941 121.223 -0.049 0.000 2.013 154 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 154 L C 2.043 178.921 176.870 0.013 0.000 1.073 154 L CA 2.262 57.094 54.840 -0.013 0.000 0.753 154 L CB -0.977 41.083 42.059 0.001 0.000 0.890 154 L HN 0.328 nan 8.230 nan 0.000 0.432 155 D N -0.134 120.293 120.400 0.045 0.000 2.144 155 D HA -0.139 4.501 4.640 -0.000 0.000 0.199 155 D C 2.201 178.531 176.300 0.050 0.000 0.984 155 D CA 1.494 55.548 54.000 0.090 0.000 0.834 155 D CB -0.310 40.613 40.800 0.205 0.000 0.955 155 D HN 0.527 nan 8.370 nan 0.000 0.465 156 A N 0.096 122.929 122.820 0.021 0.000 1.930 156 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 156 A C 2.421 179.995 177.584 -0.017 0.000 1.175 156 A CA 1.009 53.039 52.037 -0.011 0.000 0.627 156 A CB -0.822 18.155 19.000 -0.037 0.000 0.815 156 A HN 0.345 nan 8.150 nan 0.000 0.443 157 C N -1.025 118.265 119.300 -0.017 0.000 2.429 157 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 157 C C 3.026 178.024 174.990 0.012 0.000 1.262 157 C CA 1.526 60.541 59.018 -0.005 0.000 1.733 157 C CB -1.437 26.297 27.740 -0.011 0.000 2.010 157 C HN 0.641 nan 8.230 nan 0.000 0.483 158 T N 1.657 116.222 114.554 0.018 0.000 2.708 158 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 158 T C 1.716 176.433 174.700 0.028 0.000 1.037 158 T CA 1.283 63.401 62.100 0.030 0.000 1.146 158 T CB -0.321 68.570 68.868 0.039 0.000 0.865 158 T HN 0.449 nan 8.240 nan 0.000 0.435 159 L N 0.799 122.026 121.223 0.008 0.000 2.046 159 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 159 L C 3.034 179.901 176.870 -0.005 0.000 1.077 159 L CA 1.293 56.126 54.840 -0.012 0.000 0.747 159 L CB -0.665 41.362 42.059 -0.053 0.000 0.896 159 L HN 0.237 nan 8.230 nan 0.000 0.432 160 A N -0.777 122.041 122.820 -0.004 0.000 1.902 160 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 160 A C 2.510 180.117 177.584 0.038 0.000 1.181 160 A CA 2.043 54.085 52.037 0.007 0.000 0.623 160 A CB -0.596 18.408 19.000 0.006 0.000 0.818 160 A HN 0.370 nan 8.150 nan 0.000 0.443 161 S N -0.415 115.312 115.700 0.045 0.000 2.356 161 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 161 S C 1.920 176.566 174.600 0.077 0.000 1.032 161 S CA 1.449 59.685 58.200 0.059 0.000 1.005 161 S CB -0.509 62.723 63.200 0.053 0.000 0.867 161 S HN 0.335 nan 8.310 nan 0.000 0.449 162 V N 2.084 122.053 119.914 0.092 0.000 2.295 162 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 162 V C 2.653 178.875 176.094 0.214 0.000 1.049 162 V CA 1.743 64.139 62.300 0.161 0.000 1.024 162 V CB -1.213 30.701 31.823 0.152 0.000 0.648 162 V HN 0.541 nan 8.190 nan 0.000 0.447 163 A N -0.098 122.795 122.820 0.121 0.000 1.902 163 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 163 A C 2.414 180.072 177.584 0.123 0.000 1.181 163 A CA 2.074 54.176 52.037 0.108 0.000 0.623 163 A CB -0.747 18.274 19.000 0.035 0.000 0.818 163 A HN 0.573 nan 8.150 nan 0.000 0.443 164 A N -0.302 122.573 122.820 0.092 0.000 1.902 164 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 164 A C 2.162 179.782 177.584 0.059 0.000 1.181 164 A CA 1.447 53.529 52.037 0.074 0.000 0.623 164 A CB -0.572 18.469 19.000 0.069 0.000 0.818 164 A HN 0.468 nan 8.150 nan 0.000 0.443 165 L N -2.383 118.873 121.223 0.056 0.000 2.046 165 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 165 L C 2.473 179.294 176.870 -0.082 0.000 1.077 165 L CA 1.373 56.195 54.840 -0.029 0.000 0.747 165 L CB -0.567 41.456 42.059 -0.060 0.000 0.896 165 L HN 0.462 nan 8.230 nan 0.000 0.432 166 Y N -0.630 119.659 120.300 -0.019 0.000 2.421 166 Y HA -0.165 4.385 4.550 -0.000 0.000 0.292 166 Y C 2.448 178.331 175.900 -0.028 0.000 1.136 166 Y CA 1.197 59.284 58.100 -0.022 0.000 1.255 166 Y CB -0.186 38.271 38.460 -0.005 0.000 0.991 166 Y HN 0.271 nan 8.280 nan 0.000 0.552 167 N N -0.428 118.337 118.700 0.109 0.000 2.422 167 N HA -0.046 4.694 4.740 -0.000 0.000 0.181 167 N C -0.270 175.235 175.510 -0.009 0.000 1.080 167 N CA 0.227 53.311 53.050 0.056 0.000 0.893 167 N CB 0.230 38.754 38.487 0.061 0.000 0.973 167 N HN 0.075 nan 8.380 nan 0.000 0.456 168 T N 1.857 116.383 114.554 -0.046 0.000 2.834 168 T HA 0.107 4.457 4.350 -0.000 0.000 0.298 168 T C -0.022 174.571 174.700 -0.180 0.000 0.966 168 T CA 0.218 62.255 62.100 -0.105 0.000 1.141 168 T CB 1.028 69.822 68.868 -0.123 0.000 0.905 168 T HN -0.003 nan 8.240 nan 0.000 0.535 169 K N 2.502 122.758 120.400 -0.240 0.000 2.172 169 K HA 0.514 4.834 4.320 -0.000 0.000 0.276 169 K C -0.549 175.685 176.600 -0.610 0.000 1.013 169 K CA -0.435 55.616 56.287 -0.392 0.000 0.913 169 K CB 1.156 33.398 32.500 -0.431 0.000 1.055 169 K HN 0.327 nan 8.250 nan 0.000 0.461 170 V N 4.279 123.850 119.914 -0.572 0.000 2.532 170 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 170 V C -0.582 175.186 176.094 -0.543 0.000 1.041 170 V CA -0.821 61.115 62.300 -0.608 0.000 0.926 170 V CB 0.656 32.190 31.823 -0.482 0.000 0.992 170 V HN 0.574 nan 8.190 nan 0.000 0.457 171 Y N 1.334 121.570 120.300 -0.108 0.000 2.519 171 Y HA 0.623 5.173 4.550 -0.000 0.000 0.324 171 Y C 0.820 176.806 175.900 0.144 0.000 1.214 171 Y CA -0.738 57.386 58.100 0.041 0.000 1.260 171 Y CB 0.792 39.297 38.460 0.075 0.000 1.311 171 Y HN 0.626 nan 8.280 nan 0.000 0.505 172 K N 0.358 120.941 120.400 0.304 0.000 2.355 172 K HA 0.504 4.824 4.320 -0.000 0.000 0.270 172 K C -0.883 175.852 176.600 0.225 0.000 1.003 172 K CA -0.409 56.007 56.287 0.214 0.000 0.957 172 K CB -0.050 32.537 32.500 0.145 0.000 0.939 172 K HN 0.512 nan 8.250 nan 0.000 0.482 173 V N 1.932 121.951 119.914 0.175 0.000 2.304 173 V HA 0.466 4.586 4.120 -0.000 0.000 0.278 173 V C 0.576 176.704 176.094 0.056 0.000 1.018 173 V CA -0.617 61.755 62.300 0.119 0.000 0.814 173 V CB 0.574 32.453 31.823 0.092 0.000 1.021 173 V HN 0.988 nan 8.190 nan 0.000 0.440 174 E N 3.122 123.347 120.200 0.042 0.000 2.081 174 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 174 E C 0.236 176.836 176.600 -0.001 0.000 1.180 174 E CA 0.506 56.919 56.400 0.021 0.000 0.926 174 E CB 0.495 30.207 29.700 0.019 0.000 1.035 174 E HN 0.997 nan 8.360 nan 0.000 0.418 181 S N 0.015 115.694 115.700 -0.034 0.000 2.569 181 S HA 0.867 5.337 4.470 -0.000 0.000 0.280 181 S C -0.688 173.917 174.600 0.008 0.000 1.111 181 S CA -0.264 57.927 58.200 -0.015 0.000 0.887 181 S CB 1.777 64.974 63.200 -0.007 0.000 1.095 181 S HN 1.492 nan 8.310 nan 0.000 0.476 182 V N 2.920 122.852 119.914 0.030 0.000 2.532 182 V HA 0.553 4.673 4.120 -0.000 0.000 0.295 182 V C 0.029 176.153 176.094 0.051 0.000 1.041 182 V CA -1.041 61.314 62.300 0.091 0.000 0.926 182 V CB 1.649 33.564 31.823 0.154 0.000 0.992 182 V HN 0.895 nan 8.190 nan 0.000 0.457 183 N N 3.174 121.919 118.700 0.076 0.000 2.564 183 N HA 0.264 5.004 4.740 -0.000 0.000 0.248 183 N C 0.239 175.730 175.510 -0.031 0.000 0.986 183 N CA -0.450 52.616 53.050 0.027 0.000 0.921 183 N CB 1.097 39.618 38.487 0.057 0.000 1.136 183 N HN 0.621 nan 8.380 nan 0.000 0.509 184 K N 1.810 122.089 120.400 -0.200 0.000 2.546 184 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 184 K C 0.051 176.453 176.600 -0.330 0.000 1.028 184 K CA 0.191 56.127 56.287 -0.586 0.000 1.150 184 K CB 0.060 32.202 32.500 -0.597 0.000 0.876 184 K HN 0.546 nan 8.250 nan 0.000 0.508 185 N N -0.837 117.828 118.700 -0.059 0.000 2.194 185 N HA 0.006 4.746 4.740 -0.000 0.000 0.231 185 N C -0.492 175.083 175.510 0.110 0.000 1.247 185 N CA -0.088 52.987 53.050 0.042 0.000 0.884 185 N CB 0.366 38.857 38.487 0.007 0.000 1.146 185 N HN 0.042 nan 8.380 nan 0.000 0.516 186 E N 0.412 120.713 120.200 0.168 0.000 2.186 186 E HA 0.524 4.874 4.350 -0.000 0.000 0.255 186 E C -1.059 175.675 176.600 0.223 0.000 0.881 186 E CA -0.872 55.621 56.400 0.156 0.000 0.752 186 E CB 1.102 30.867 29.700 0.109 0.000 1.176 186 E HN 0.149 nan 8.360 nan 0.000 0.421 187 V N 4.068 124.063 119.914 0.136 0.000 2.387 187 V HA 0.042 4.162 4.120 -0.000 0.000 0.260 187 V C 1.539 177.616 176.094 -0.028 0.000 1.054 187 V CA -0.090 62.206 62.300 -0.007 0.000 0.967 187 V CB 0.761 32.536 31.823 -0.078 0.000 1.036 187 V HN 0.780 nan 8.190 nan 0.000 0.481 188 V N 4.679 124.572 119.914 -0.035 0.000 2.379 188 V HA 0.205 4.325 4.120 -0.000 0.000 0.245 188 V C 1.337 177.401 176.094 -0.050 0.000 1.044 188 V CA 2.153 64.445 62.300 -0.013 0.000 1.036 188 V CB -0.037 31.806 31.823 0.034 0.000 0.664 188 V HN 1.029 nan 8.190 nan 0.000 0.453 189 G N -1.332 107.402 108.800 -0.111 0.000 2.474 189 G HA2 0.340 4.300 3.960 -0.000 0.000 0.234 189 G HA3 0.340 4.300 3.960 -0.000 0.000 0.234 189 G C -1.392 173.407 174.900 -0.168 0.000 1.204 189 G CA -0.588 44.445 45.100 -0.112 0.000 0.939 189 G HN 0.091 nan 8.290 nan 0.000 0.491 190 K N -0.819 119.489 120.400 -0.154 0.000 2.372 190 K HA 0.643 4.963 4.320 -0.000 0.000 0.251 190 K C -1.203 175.273 176.600 -0.206 0.000 1.055 190 K CA -0.964 55.215 56.287 -0.181 0.000 0.879 190 K CB 2.001 34.422 32.500 -0.130 0.000 1.384 190 K HN 0.205 nan 8.250 nan 0.000 0.465 191 L N 2.938 124.020 121.223 -0.235 0.000 2.461 191 L HA 0.122 4.462 4.340 -0.000 0.000 0.272 191 L C -1.910 174.828 176.870 -0.220 0.000 1.197 191 L CA -1.443 53.252 54.840 -0.243 0.000 0.836 191 L CB -0.314 41.589 42.059 -0.261 0.000 1.105 191 L HN 0.405 nan 8.230 nan 0.000 0.477 192 P HA 0.131 nan 4.420 nan 0.000 0.256 192 P C -0.904 176.278 177.300 -0.196 0.000 1.688 192 P CA 0.034 63.044 63.100 -0.150 0.000 1.162 192 P CB -0.182 31.459 31.700 -0.099 0.000 1.870 193 L N 2.963 124.031 121.223 -0.258 0.000 2.295 193 L HA 0.335 4.675 4.340 -0.000 0.000 0.285 193 L C 1.580 178.306 176.870 -0.239 0.000 1.035 193 L CA -0.631 54.013 54.840 -0.327 0.000 0.806 193 L CB 1.116 42.786 42.059 -0.649 0.000 1.214 193 L HN 0.055 nan 8.230 nan 0.000 0.426 194 N N 1.816 120.315 118.700 -0.333 0.000 2.251 194 N HA 0.004 4.744 4.740 -0.000 0.000 0.181 194 N C -0.707 174.643 175.510 -0.268 0.000 1.019 194 N CA 1.066 53.862 53.050 -0.423 0.000 0.862 194 N CB 0.317 38.313 38.487 -0.818 0.000 0.992 194 N HN 0.543 nan 8.380 nan 0.000 0.429 195 Y N -2.200 118.181 120.300 0.134 0.000 2.677 195 Y HA 0.537 5.087 4.550 -0.000 0.000 0.334 195 Y C -2.935 173.122 175.900 0.261 0.000 1.196 195 Y CA -2.589 55.626 58.100 0.191 0.000 1.059 195 Y CB 0.072 38.593 38.460 0.102 0.000 1.315 195 Y HN -0.193 nan 8.280 nan 0.000 0.455 196 P HA 0.413 nan 4.420 nan 0.000 0.274 196 P C -0.951 176.513 177.300 0.273 0.000 1.256 196 P CA -0.270 63.020 63.100 0.316 0.000 0.795 196 P CB 2.140 33.871 31.700 0.051 0.000 1.038 197 V N 0.237 120.268 119.914 0.196 0.000 2.925 197 V HA 0.406 4.526 4.120 -0.000 0.000 0.311 197 V C -0.042 176.115 176.094 0.105 0.000 1.104 197 V CA -0.744 61.648 62.300 0.153 0.000 0.954 197 V CB 2.431 34.353 31.823 0.165 0.000 1.022 197 V HN 0.495 nan 8.190 nan 0.000 0.427 198 V N 0.884 120.862 119.914 0.106 0.000 2.769 198 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 198 V C -0.313 175.861 176.094 0.133 0.000 1.061 198 V CA -0.450 61.906 62.300 0.093 0.000 0.931 198 V CB 1.922 33.782 31.823 0.060 0.000 1.010 198 V HN 0.786 nan 8.190 nan 0.000 0.433 199 T N 5.007 119.629 114.554 0.114 0.000 2.771 199 T HA 0.734 5.084 4.350 -0.000 0.000 0.281 199 T C -0.534 174.294 174.700 0.212 0.000 0.982 199 T CA 0.028 62.209 62.100 0.135 0.000 0.978 199 T CB 1.097 70.013 68.868 0.079 0.000 0.930 199 T HN 0.561 nan 8.240 nan 0.000 0.447 200 I N 2.660 123.406 120.570 0.293 0.000 2.362 200 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 200 I C 0.279 176.570 176.117 0.290 0.000 0.994 200 I CA -0.031 61.489 61.300 0.366 0.000 1.158 200 I CB 1.758 40.011 38.000 0.423 0.000 1.315 200 I HN 0.511 nan 8.210 nan 0.000 0.451 201 S N 5.028 120.845 115.700 0.195 0.000 2.480 201 S HA 0.639 5.109 4.470 -0.000 0.000 0.286 201 S C -0.399 174.249 174.600 0.081 0.000 1.180 201 S CA -0.616 57.651 58.200 0.110 0.000 1.075 201 S CB 1.305 64.537 63.200 0.053 0.000 0.996 201 S HN 0.287 nan 8.310 nan 0.000 0.487 202 V N 2.812 122.798 119.914 0.120 0.000 2.409 202 V HA 0.691 4.811 4.120 -0.000 0.000 0.291 202 V C 0.103 176.239 176.094 0.070 0.000 1.020 202 V CA -0.792 61.566 62.300 0.097 0.000 0.848 202 V CB 1.305 33.233 31.823 0.176 0.000 0.990 202 V HN 0.958 nan 8.190 nan 0.000 0.430 203 A N 4.162 127.007 122.820 0.041 0.000 2.301 203 A HA 0.766 5.086 4.320 -0.000 0.000 0.312 203 A C -0.225 177.402 177.584 0.071 0.000 1.182 203 A CA -0.659 51.410 52.037 0.053 0.000 0.826 203 A CB 0.954 19.988 19.000 0.056 0.000 1.134 203 A HN 0.770 nan 8.150 nan 0.000 0.501 204 K N 2.175 122.622 120.400 0.078 0.000 2.262 204 K HA 0.502 4.822 4.320 -0.000 0.000 0.282 204 K C -1.409 175.265 176.600 0.123 0.000 1.066 204 K CA 0.060 56.401 56.287 0.090 0.000 0.901 204 K CB 0.630 33.169 32.500 0.065 0.000 1.089 204 K HN 0.333 nan 8.250 nan 0.000 0.476 205 V N 5.402 125.433 119.914 0.195 0.000 2.443 205 V HA 0.240 4.360 4.120 -0.000 0.000 0.293 205 V C 0.266 176.537 176.094 0.295 0.000 1.021 205 V CA -0.585 61.868 62.300 0.254 0.000 0.848 205 V CB 0.879 32.946 31.823 0.407 0.000 0.998 205 V HN 1.101 nan 8.190 nan 0.000 0.424 206 D N 3.443 123.950 120.400 0.179 0.000 4.134 206 D HA -0.286 4.354 4.640 -0.000 0.000 0.141 206 D C 1.373 177.697 176.300 0.039 0.000 0.779 206 D CA 2.358 56.437 54.000 0.132 0.000 1.126 206 D CB -0.245 40.696 40.800 0.235 0.000 0.523 206 D HN 0.790 nan 8.370 nan 0.000 0.513 207 K N -0.171 120.165 120.400 -0.108 0.000 2.440 207 K HA 0.220 4.540 4.320 -0.000 0.000 0.206 207 K C -0.352 176.011 176.600 -0.395 0.000 1.025 207 K CA -0.204 55.909 56.287 -0.289 0.000 1.135 207 K CB 0.291 32.557 32.500 -0.390 0.000 0.856 207 K HN 0.377 nan 8.250 nan 0.000 0.502 208 Y N 0.986 121.338 120.300 0.087 0.000 2.446 208 Y HA 0.454 5.004 4.550 0.000 0.000 0.338 208 Y C -0.190 175.714 175.900 0.008 0.000 1.055 208 Y CA -1.259 56.870 58.100 0.049 0.000 1.101 208 Y CB 1.692 40.210 38.460 0.096 0.000 1.221 208 Y HN -0.148 nan 8.280 nan 0.000 0.460 209 L N 3.122 124.411 121.223 0.110 0.000 2.322 209 L HA 0.705 5.045 4.340 -0.000 0.000 0.281 209 L C -1.040 175.797 176.870 -0.055 0.000 1.014 209 L CA -0.945 53.917 54.840 0.036 0.000 0.815 209 L CB 1.544 43.622 42.059 0.030 0.000 1.247 209 L HN 0.344 nan 8.230 nan 0.000 0.421 210 V N 3.839 123.707 119.914 -0.076 0.000 2.577 210 V HA 0.366 4.486 4.120 -0.000 0.000 0.303 210 V C -0.103 175.923 176.094 -0.113 0.000 1.042 210 V CA -0.633 61.565 62.300 -0.169 0.000 0.872 210 V CB 2.705 34.375 31.823 -0.256 0.000 0.998 210 V HN 0.398 nan 8.190 nan 0.000 0.423 211 V N 3.984 123.807 119.914 -0.153 0.000 2.546 211 V HA 0.311 4.431 4.120 -0.000 0.000 0.284 211 V C 0.400 176.303 176.094 -0.318 0.000 1.050 211 V CA 0.024 62.204 62.300 -0.200 0.000 0.981 211 V CB 1.182 32.882 31.823 -0.204 0.000 0.990 211 V HN 1.139 nan 8.190 nan 0.000 0.474 212 D N 3.760 123.927 120.400 -0.388 0.000 3.082 212 D HA -0.119 4.521 4.640 -0.000 0.000 0.234 212 D C -2.334 173.856 176.300 -0.183 0.000 1.159 212 D CA -0.034 53.718 54.000 -0.414 0.000 0.875 212 D CB -0.035 40.229 40.800 -0.894 0.000 0.946 212 D HN 0.396 nan 8.370 nan 0.000 0.411 213 P HA 0.149 nan 4.420 nan 0.000 0.276 213 P C 0.015 177.324 177.300 0.015 0.000 1.230 213 P CA -0.200 62.894 63.100 -0.010 0.000 0.776 213 P CB 0.808 32.525 31.700 0.029 0.000 0.888 214 D N 2.555 122.977 120.400 0.037 0.000 2.440 214 D HA 0.004 4.644 4.640 -0.000 0.000 0.269 214 D C 1.306 177.651 176.300 0.074 0.000 1.249 214 D CA -0.514 53.516 54.000 0.051 0.000 1.055 214 D CB -0.217 40.611 40.800 0.047 0.000 1.104 214 D HN 0.054 nan 8.370 nan 0.000 0.561 215 L N -0.012 121.261 121.223 0.083 0.000 1.989 215 L HA -0.137 4.203 4.340 -0.000 0.000 0.211 215 L C 1.552 178.459 176.870 0.062 0.000 1.071 215 L CA 2.022 56.919 54.840 0.095 0.000 0.749 215 L CB -1.055 41.060 42.059 0.093 0.000 0.890 215 L HN 0.374 nan 8.230 nan 0.000 0.431 216 D N -0.577 119.851 120.400 0.047 0.000 2.097 216 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 216 D C 2.162 178.485 176.300 0.039 0.000 0.989 216 D CA 1.345 55.363 54.000 0.029 0.000 0.827 216 D CB -0.004 40.806 40.800 0.016 0.000 0.966 216 D HN 0.455 nan 8.370 nan 0.000 0.456 217 E N 0.457 120.698 120.200 0.068 0.000 2.110 217 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 217 E C 1.997 178.649 176.600 0.087 0.000 0.988 217 E CA 0.786 57.248 56.400 0.103 0.000 0.804 217 E CB 0.006 29.798 29.700 0.153 0.000 0.745 217 E HN 0.388 nan 8.360 nan 0.000 0.458 218 E N 0.191 120.436 120.200 0.075 0.000 2.106 218 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 218 E C 2.137 178.767 176.600 0.050 0.000 0.984 218 E CA 1.309 57.752 56.400 0.070 0.000 0.806 218 E CB 0.015 29.769 29.700 0.090 0.000 0.750 218 E HN 0.220 nan 8.360 nan 0.000 0.458 219 S N 0.742 116.464 115.700 0.037 0.000 2.481 219 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 219 S C 1.963 176.572 174.600 0.015 0.000 0.996 219 S CA 0.633 58.842 58.200 0.016 0.000 0.942 219 S CB -0.464 62.738 63.200 0.003 0.000 0.768 219 S HN 0.415 nan 8.310 nan 0.000 0.520 220 I N -1.059 119.525 120.570 0.024 0.000 4.070 220 I HA 0.369 4.539 4.170 -0.000 0.000 0.328 220 I C 0.841 176.984 176.117 0.043 0.000 1.298 220 I CA -0.787 60.525 61.300 0.020 0.000 1.173 220 I CB -0.184 37.814 38.000 -0.004 0.000 1.051 220 I HN 0.208 nan 8.210 nan 0.000 0.409 221 M N 0.815 120.451 119.600 0.061 0.000 2.250 221 M HA 0.181 4.661 4.480 -0.000 0.000 0.325 221 M C 0.064 176.396 176.300 0.053 0.000 1.084 221 M CA 0.507 55.853 55.300 0.075 0.000 1.161 221 M CB 0.541 33.188 32.600 0.078 0.000 1.481 221 M HN -0.071 nan 8.290 nan 0.000 0.449 222 D N 1.864 122.298 120.400 0.056 0.000 2.091 222 D HA 0.242 4.882 4.640 -0.000 0.000 0.199 222 D C 0.418 176.737 176.300 0.031 0.000 0.980 222 D CA 1.674 55.697 54.000 0.039 0.000 0.831 222 D CB 0.122 40.945 40.800 0.038 0.000 0.987 222 D HN 0.751 nan 8.370 nan 0.000 0.460 223 A N -0.618 122.224 122.820 0.036 0.000 2.601 223 A HA 0.557 4.877 4.320 -0.000 0.000 0.291 223 A C -1.339 176.263 177.584 0.029 0.000 1.075 223 A CA -0.827 51.225 52.037 0.025 0.000 0.671 223 A CB 1.554 20.562 19.000 0.014 0.000 1.277 223 A HN 0.049 nan 8.150 nan 0.000 0.417 224 K N 0.258 120.668 120.400 0.016 0.000 2.395 224 K HA 0.876 5.196 4.320 -0.000 0.000 0.247 224 K C -1.498 175.087 176.600 -0.026 0.000 0.973 224 K CA -0.633 55.662 56.287 0.013 0.000 0.828 224 K CB 2.277 34.789 32.500 0.021 0.000 1.272 224 K HN 0.816 nan 8.250 nan 0.000 0.439 225 I N 1.257 121.804 120.570 -0.038 0.000 2.533 225 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 225 I C -1.519 174.459 176.117 -0.231 0.000 1.056 225 I CA -0.450 60.744 61.300 -0.176 0.000 1.057 225 I CB 2.320 40.198 38.000 -0.204 0.000 1.240 225 I HN 0.801 nan 8.210 nan 0.000 0.423 226 S N 6.909 122.402 115.700 -0.345 0.000 2.478 226 S HA 0.622 5.092 4.470 -0.000 0.000 0.312 226 S C -0.937 173.426 174.600 -0.396 0.000 1.094 226 S CA -0.382 57.691 58.200 -0.212 0.000 1.081 226 S CB 0.929 64.074 63.200 -0.093 0.000 1.007 226 S HN 0.375 nan 8.310 nan 0.000 0.475 227 F N 1.185 121.110 119.950 -0.041 0.000 2.469 227 F HA 0.518 5.045 4.527 -0.000 0.000 0.332 227 F C 0.733 176.376 175.800 -0.262 0.000 1.103 227 F CA -0.621 57.259 58.000 -0.199 0.000 0.979 227 F CB 1.741 40.600 39.000 -0.236 0.000 1.137 227 F HN 0.353 nan 8.300 nan 0.000 0.463 228 S N 2.363 117.944 115.700 -0.198 0.000 2.451 228 S HA 0.614 5.084 4.470 -0.000 0.000 0.301 228 S C -1.317 173.092 174.600 -0.319 0.000 1.116 228 S CA -0.586 57.527 58.200 -0.144 0.000 1.093 228 S CB 0.545 63.710 63.200 -0.057 0.000 1.017 228 S HN 0.422 nan 8.310 nan 0.000 0.482 229 Y N 0.805 121.144 120.300 0.065 0.000 2.485 229 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 229 Y C 1.061 176.946 175.900 -0.024 0.000 0.998 229 Y CA -0.978 57.132 58.100 0.017 0.000 1.059 229 Y CB 1.532 39.994 38.460 0.002 0.000 1.234 229 Y HN 0.619 nan 8.280 nan 0.000 0.461 230 T N -1.622 112.979 114.554 0.079 0.000 2.902 230 T HA 0.279 4.629 4.350 -0.000 0.000 0.280 230 T C -2.207 172.414 174.700 -0.131 0.000 0.992 230 T CA -2.185 59.826 62.100 -0.149 0.000 1.015 230 T CB 1.576 70.181 68.868 -0.439 0.000 1.044 230 T HN 0.296 nan 8.240 nan 0.000 0.520 231 P HA -0.079 nan 4.420 nan 0.000 0.216 231 P C 0.676 177.905 177.300 -0.119 0.000 1.150 231 P CA 1.059 64.084 63.100 -0.126 0.000 0.843 231 P CB -0.089 31.551 31.700 -0.101 0.000 0.787 232 D N -0.258 120.049 120.400 -0.156 0.000 2.690 232 D HA 0.049 4.689 4.640 -0.000 0.000 0.236 232 D C 0.243 176.502 176.300 -0.068 0.000 1.218 232 D CA -0.519 53.421 54.000 -0.100 0.000 0.829 232 D CB -0.554 40.193 40.800 -0.088 0.000 1.009 232 D HN -0.094 nan 8.370 nan 0.000 0.482 233 L N -0.449 120.741 121.223 -0.054 0.000 3.851 233 L HA -0.271 4.069 4.340 -0.000 0.000 0.438 233 L C 0.374 177.315 176.870 0.118 0.000 1.171 233 L CA 0.768 55.607 54.840 -0.001 0.000 0.895 233 L CB -2.084 39.909 42.059 -0.111 0.000 1.800 233 L HN 0.314 nan 8.230 nan 0.000 0.960 234 K N 0.050 120.507 120.400 0.095 0.000 2.205 234 K HA 0.474 4.794 4.320 -0.000 0.000 0.279 234 K C 0.449 177.127 176.600 0.130 0.000 1.027 234 K CA -0.716 55.626 56.287 0.091 0.000 0.932 234 K CB 0.629 33.141 32.500 0.019 0.000 1.032 234 K HN 0.190 nan 8.250 nan 0.000 0.466 235 I N 4.111 124.730 120.570 0.081 0.000 2.556 235 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 235 I C 0.727 176.815 176.117 -0.049 0.000 1.114 235 I CA -0.070 61.187 61.300 -0.072 0.000 1.418 235 I CB 1.126 39.105 38.000 -0.034 0.000 1.394 235 I HN 0.456 nan 8.210 nan 0.000 0.552 236 V N 4.773 124.634 119.914 -0.090 0.000 3.451 236 V HA 0.414 4.534 4.120 -0.000 0.000 0.288 236 V C 0.456 176.527 176.094 -0.039 0.000 1.502 236 V CA 0.338 62.620 62.300 -0.031 0.000 1.026 236 V CB 0.905 32.732 31.823 0.006 0.000 0.840 236 V HN 0.938 nan 8.190 nan 0.000 0.437 237 G N 0.285 109.040 108.800 -0.075 0.000 2.691 237 G HA2 0.618 4.578 3.960 -0.000 0.000 0.298 237 G HA3 0.618 4.578 3.960 -0.000 0.000 0.298 237 G C -1.685 173.143 174.900 -0.119 0.000 1.471 237 G CA -0.403 44.652 45.100 -0.075 0.000 0.912 237 G HN 0.022 nan 8.290 nan 0.000 0.553 238 I N 0.371 120.860 120.570 -0.135 0.000 2.582 238 I HA 0.578 4.748 4.170 -0.000 0.000 0.292 238 I C -0.664 175.325 176.117 -0.213 0.000 1.066 238 I CA -0.878 60.270 61.300 -0.253 0.000 1.053 238 I CB 2.704 40.547 38.000 -0.261 0.000 1.241 238 I HN 0.449 nan 8.210 nan 0.000 0.421 239 Q N 5.556 125.198 119.800 -0.263 0.000 2.295 239 Q HA 0.314 4.654 4.340 -0.000 0.000 0.259 239 Q C -1.183 174.705 176.000 -0.186 0.000 0.966 239 Q CA -0.657 55.042 55.803 -0.174 0.000 0.763 239 Q CB 1.763 30.432 28.738 -0.115 0.000 1.283 239 Q HN 0.511 nan 8.270 nan 0.000 0.445 240 K N 1.904 122.217 120.400 -0.146 0.000 2.237 240 K HA 0.613 4.933 4.320 -0.000 0.000 0.270 240 K C -0.924 175.637 176.600 -0.066 0.000 1.015 240 K CA -0.062 56.160 56.287 -0.109 0.000 0.949 240 K CB 1.023 33.475 32.500 -0.080 0.000 0.976 240 K HN 0.597 nan 8.250 nan 0.000 0.472 241 S N 0.509 116.182 115.700 -0.045 0.000 2.556 241 S HA 0.759 5.229 4.470 -0.000 0.000 0.271 241 S C -1.378 173.218 174.600 -0.007 0.000 1.135 241 S CA 0.234 58.421 58.200 -0.022 0.000 0.858 241 S CB 1.623 64.814 63.200 -0.015 0.000 1.114 241 S HN 1.087 nan 8.310 nan 0.000 0.468 242 G N 2.197 110.998 108.800 0.001 0.000 2.587 242 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 242 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 242 G C -0.359 174.543 174.900 0.004 0.000 1.236 242 G CA -0.448 44.657 45.100 0.008 0.000 0.820 242 G HN 0.673 nan 8.290 nan 0.000 0.645 243 K N 0.095 120.499 120.400 0.006 0.000 2.459 243 K HA 0.250 4.570 4.320 -0.000 0.000 0.193 243 K C 1.592 178.195 176.600 0.004 0.000 1.030 243 K CA 0.703 56.992 56.287 0.003 0.000 1.026 243 K CB 0.433 32.934 32.500 0.002 0.000 0.809 243 K HN 0.777 nan 8.250 nan 0.000 0.504 244 G N 0.496 109.301 108.800 0.008 0.000 2.613 244 G HA2 0.336 4.296 3.960 -0.000 0.000 0.303 244 G HA3 0.336 4.296 3.960 -0.000 0.000 0.303 244 G C -0.431 174.473 174.900 0.008 0.000 1.312 244 G CA -0.559 44.547 45.100 0.009 0.000 1.036 244 G HN 0.156 nan 8.290 nan 0.000 0.513 245 S N -1.722 113.983 115.700 0.009 0.000 2.786 245 S HA 0.838 5.308 4.470 -0.000 0.000 0.307 245 S C -0.381 174.227 174.600 0.013 0.000 1.121 245 S CA -0.702 57.502 58.200 0.008 0.000 0.975 245 S CB 1.842 65.046 63.200 0.005 0.000 1.220 245 S HN 0.628 nan 8.310 nan 0.000 0.550 246 M N 1.782 121.390 119.600 0.013 0.000 2.413 246 M HA 0.372 4.852 4.480 -0.000 0.000 0.287 246 M C -0.600 175.711 176.300 0.018 0.000 1.186 246 M CA -0.398 54.913 55.300 0.019 0.000 0.927 246 M CB 2.437 35.051 32.600 0.025 0.000 1.715 246 M HN 1.075 nan 8.290 nan 0.000 0.478 247 S N 2.606 118.316 115.700 0.017 0.000 2.624 247 S HA 0.389 4.859 4.470 -0.000 0.000 0.263 247 S C 1.003 175.617 174.600 0.022 0.000 1.287 247 S CA -0.697 57.512 58.200 0.014 0.000 0.990 247 S CB 0.687 63.891 63.200 0.007 0.000 0.950 247 S HN 0.787 nan 8.310 nan 0.000 0.561 248 L N 0.774 122.008 121.223 0.019 0.000 1.990 248 L HA -0.205 4.135 4.340 -0.000 0.000 0.213 248 L C 3.059 179.947 176.870 0.029 0.000 1.072 248 L CA 1.831 56.686 54.840 0.025 0.000 0.755 248 L CB -0.755 41.315 42.059 0.018 0.000 0.889 248 L HN 0.770 nan 8.230 nan 0.000 0.432 249 Q N -0.518 119.294 119.800 0.019 0.000 2.224 249 Q HA -0.187 4.153 4.340 -0.000 0.000 0.203 249 Q C 1.804 177.817 176.000 0.022 0.000 0.970 249 Q CA 1.113 56.926 55.803 0.016 0.000 0.865 249 Q CB -0.042 28.699 28.738 0.005 0.000 0.922 249 Q HN 0.474 nan 8.270 nan 0.000 0.445 250 D N 0.648 121.064 120.400 0.027 0.000 2.104 250 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 250 D C 1.765 178.107 176.300 0.070 0.000 0.994 250 D CA 1.078 55.101 54.000 0.038 0.000 0.830 250 D CB -0.088 40.734 40.800 0.037 0.000 0.959 250 D HN 0.264 nan 8.370 nan 0.000 0.452 251 I N 0.865 121.487 120.570 0.087 0.000 2.252 251 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 251 I C 2.215 178.414 176.117 0.136 0.000 1.102 251 I CA 0.886 62.278 61.300 0.154 0.000 1.385 251 I CB -0.108 37.973 38.000 0.136 0.000 1.064 251 I HN -0.086 nan 8.210 nan 0.000 0.414 252 D N 0.840 121.283 120.400 0.072 0.000 2.106 252 D HA -0.248 4.392 4.640 -0.000 0.000 0.191 252 D C 2.170 178.470 176.300 -0.001 0.000 0.997 252 D CA 1.783 55.802 54.000 0.031 0.000 0.834 252 D CB -0.064 40.748 40.800 0.019 0.000 0.956 252 D HN 0.371 nan 8.370 nan 0.000 0.448 253 Q N -0.290 119.514 119.800 0.006 0.000 2.119 253 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 253 Q C 2.247 178.234 176.000 -0.022 0.000 0.972 253 Q CA 1.298 57.095 55.803 -0.011 0.000 0.847 253 Q CB -0.130 28.608 28.738 -0.000 0.000 0.903 253 Q HN 0.313 nan 8.270 nan 0.000 0.433 254 A N 1.420 124.255 122.820 0.024 0.000 1.908 254 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 254 A C 1.951 179.436 177.584 -0.165 0.000 1.181 254 A CA 1.913 53.984 52.037 0.057 0.000 0.627 254 A CB -0.492 18.661 19.000 0.254 0.000 0.818 254 A HN 0.437 nan 8.150 nan 0.000 0.445 255 E N 0.475 120.445 120.200 -0.384 0.000 2.072 255 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 255 E C 1.721 178.092 176.600 -0.382 0.000 0.982 255 E CA 1.564 57.439 56.400 -0.875 0.000 0.803 255 E CB -0.541 28.708 29.700 -0.752 0.000 0.755 255 E HN 0.512 nan 8.360 nan 0.000 0.453 256 N N 0.044 118.621 118.700 -0.206 0.000 2.036 256 N HA -0.143 4.597 4.740 -0.000 0.000 0.195 256 N C 1.699 177.132 175.510 -0.129 0.000 1.037 256 N CA 2.456 55.426 53.050 -0.135 0.000 0.855 256 N CB -0.614 37.823 38.487 -0.084 0.000 1.033 256 N HN 0.352 nan 8.380 nan 0.000 0.423 257 T N 1.414 115.907 114.554 -0.102 0.000 2.652 257 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 257 T C 2.011 176.672 174.700 -0.065 0.000 1.039 257 T CA 1.618 63.678 62.100 -0.067 0.000 1.153 257 T CB -0.516 68.331 68.868 -0.034 0.000 0.863 257 T HN 0.373 nan 8.240 nan 0.000 0.428 258 A N 1.565 124.339 122.820 -0.077 0.000 1.908 258 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 258 A C 2.314 179.855 177.584 -0.072 0.000 1.181 258 A CA 2.127 54.181 52.037 0.029 0.000 0.627 258 A CB -0.657 18.375 19.000 0.054 0.000 0.818 258 A HN 0.452 nan 8.150 nan 0.000 0.445 259 R N 0.249 120.590 120.500 -0.265 0.000 2.066 259 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 259 R C 2.432 178.509 176.300 -0.371 0.000 1.131 259 R CA 2.044 57.788 56.100 -0.594 0.000 0.955 259 R CB -0.325 29.704 30.300 -0.450 0.000 0.851 259 R HN 0.637 nan 8.270 nan 0.000 0.432 260 S N -1.235 114.341 115.700 -0.206 0.000 2.481 260 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 260 S C 1.619 176.164 174.600 -0.091 0.000 0.996 260 S CA 1.253 59.370 58.200 -0.137 0.000 0.942 260 S CB -0.001 63.143 63.200 -0.094 0.000 0.768 260 S HN 0.329 nan 8.310 nan 0.000 0.520 261 T N 2.373 116.891 114.554 -0.060 0.000 2.896 261 T HA 0.239 4.589 4.350 -0.000 0.000 0.263 261 T C 2.238 176.936 174.700 -0.004 0.000 1.050 261 T CA 0.984 63.100 62.100 0.027 0.000 1.140 261 T CB -0.636 68.314 68.868 0.137 0.000 0.877 261 T HN 0.595 nan 8.240 nan 0.000 0.457 262 A N 1.453 124.224 122.820 -0.081 0.000 1.940 262 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 262 A C 2.541 180.059 177.584 -0.110 0.000 1.176 262 A CA 1.473 53.452 52.037 -0.098 0.000 0.631 262 A CB -1.130 17.705 19.000 -0.275 0.000 0.814 262 A HN 0.356 nan 8.150 nan 0.000 0.446 263 V N 0.175 120.007 119.914 -0.136 0.000 2.255 263 V HA -0.347 3.773 4.120 -0.000 0.000 0.247 263 V C 2.434 178.483 176.094 -0.075 0.000 1.051 263 V CA 2.561 64.798 62.300 -0.105 0.000 1.018 263 V CB -0.882 30.878 31.823 -0.103 0.000 0.641 263 V HN 0.582 nan 8.190 nan 0.000 0.445 264 K N -0.223 120.140 120.400 -0.062 0.000 2.057 264 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 264 K C 2.104 178.662 176.600 -0.069 0.000 1.049 264 K CA 1.509 57.767 56.287 -0.049 0.000 0.931 264 K CB -0.442 32.044 32.500 -0.022 0.000 0.714 264 K HN 0.264 nan 8.250 nan 0.000 0.440 265 L N 1.226 122.389 121.223 -0.100 0.000 2.093 265 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 265 L C 1.869 178.673 176.870 -0.110 0.000 1.085 265 L CA 1.385 56.124 54.840 -0.168 0.000 0.755 265 L CB -0.228 41.655 42.059 -0.294 0.000 0.904 265 L HN 0.133 nan 8.230 nan 0.000 0.435 266 L N -0.763 120.412 121.223 -0.079 0.000 2.046 266 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 266 L C 2.522 179.358 176.870 -0.057 0.000 1.077 266 L CA 1.524 56.330 54.840 -0.058 0.000 0.747 266 L CB -0.549 41.481 42.059 -0.049 0.000 0.896 266 L HN 0.338 nan 8.230 nan 0.000 0.432 267 E N -0.352 119.813 120.200 -0.057 0.000 2.058 267 E HA -0.290 4.060 4.350 -0.000 0.000 0.194 267 E C 2.087 178.656 176.600 -0.052 0.000 0.997 267 E CA 1.400 57.767 56.400 -0.054 0.000 0.801 267 E CB -0.065 29.604 29.700 -0.051 0.000 0.746 267 E HN 0.478 nan 8.360 nan 0.000 0.450 268 E N 0.492 120.667 120.200 -0.042 0.000 2.107 268 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 268 E C 2.143 178.786 176.600 0.072 0.000 0.982 268 E CA 0.308 56.702 56.400 -0.011 0.000 0.809 268 E CB 0.076 29.780 29.700 0.007 0.000 0.756 268 E HN 0.061 nan 8.360 nan 0.000 0.459 269 L N 1.548 122.789 121.223 0.030 0.000 2.046 269 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 269 L C 1.884 178.750 176.870 -0.006 0.000 1.077 269 L CA 1.888 56.746 54.840 0.030 0.000 0.747 269 L CB -0.232 41.802 42.059 -0.042 0.000 0.896 269 L HN -0.061 nan 8.230 nan 0.000 0.432 270 K N -0.552 119.813 120.400 -0.058 0.000 2.057 270 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 270 K C 2.153 178.705 176.600 -0.081 0.000 1.049 270 K CA 1.617 57.846 56.287 -0.096 0.000 0.931 270 K CB -0.173 32.274 32.500 -0.089 0.000 0.714 270 K HN 0.267 nan 8.250 nan 0.000 0.440 271 K N 0.001 120.348 120.400 -0.089 0.000 2.074 271 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 271 K C 2.010 178.516 176.600 -0.155 0.000 1.048 271 K CA 1.828 58.031 56.287 -0.140 0.000 0.926 271 K CB -0.209 32.168 32.500 -0.205 0.000 0.713 271 K HN 0.303 nan 8.250 nan 0.000 0.444 272 H N -0.016 119.017 119.070 -0.062 0.000 2.389 272 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 272 H C 1.709 177.005 175.328 -0.054 0.000 1.081 272 H CA 1.234 57.251 56.048 -0.051 0.000 1.345 272 H CB 0.101 29.832 29.762 -0.051 0.000 1.393 272 H HN 0.055 nan 8.280 nan 0.000 0.520 273 L N -0.733 120.506 121.223 0.027 0.000 2.492 273 L HA 0.127 4.467 4.340 -0.000 0.000 0.223 273 L C 1.080 177.925 176.870 -0.042 0.000 1.132 273 L CA 0.428 55.243 54.840 -0.042 0.000 0.850 273 L CB -0.077 41.862 42.059 -0.199 0.000 0.966 273 L HN 0.489 nan 8.230 nan 0.000 0.454 274 G N 1.358 110.132 108.800 -0.043 0.000 2.289 274 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.280 274 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.280 274 G C 0.368 175.238 174.900 -0.050 0.000 1.089 274 G CA 0.182 45.259 45.100 -0.038 0.000 0.939 274 G HN 0.283 nan 8.290 nan 0.000 0.499 275 I N 0.000 120.523 120.570 -0.078 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.244 61.300 -0.093 0.000 1.566 275 I CB 0.000 37.970 38.000 -0.050 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494