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 3fph_1_A DATA FIRST_RESID 2 DATA SEQUENCE SCYIYWDKIK RIASRLEGMN YHFDEMDTSG VMPLLDEIEE IAHDSTIDFE DATA SEQUENCE SAKHILDDAE MNHALSLIRK FYVNLGMKLQ MEKAQEVIES DSPWETLRSF DATA SEQUENCE YFYPRYLELL KNEAALGRFR RGERAVFIGG GPLPLTGILL SHVYGMRVNV DATA SEQUENCE VEIEPDIAEL SRKVIEGLGV DGVNVITGDE TVIDGLEFDV LMVAALAEPK DATA SEQUENCE RRVFRNIHRY VDTETRIIYR TYTGMRAILY APVSDDDITG FRRAGVVLPS DATA SEQUENCE GKVNNTSVLV FKCP 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.464 174.600 -0.227 0.000 1.055 2 S CA 0.000 58.107 58.200 -0.155 0.000 1.107 2 S CB 0.000 63.094 63.200 -0.176 0.000 0.593 3 C N 0.891 119.978 119.300 -0.355 0.000 3.364 3 C HA 0.532 5.029 4.460 0.062 0.000 0.298 3 C C -0.720 174.128 174.990 -0.236 0.000 2.497 3 C CA -0.877 57.982 59.018 -0.264 0.000 1.389 3 C CB -2.449 25.155 27.740 -0.226 0.000 2.592 3 C HN 0.642 nan 8.230 nan 0.000 0.509 4 Y N 2.077 122.405 120.300 0.046 0.000 2.511 4 Y HA 0.295 4.882 4.550 0.062 0.000 0.332 4 Y C 2.018 177.933 175.900 0.024 0.000 1.177 4 Y CA 0.285 58.434 58.100 0.081 0.000 1.422 4 Y CB 0.523 39.174 38.460 0.319 0.000 1.271 4 Y HN 0.529 nan 8.280 nan 0.000 0.550 5 I N -0.758 119.772 120.570 -0.067 0.000 2.361 5 I HA -0.287 3.920 4.170 0.062 0.000 0.251 5 I C 1.162 177.273 176.117 -0.010 0.000 1.133 5 I CA 1.359 62.589 61.300 -0.118 0.000 1.413 5 I CB -0.670 37.178 38.000 -0.254 0.000 1.073 5 I HN 0.530 nan 8.210 nan 0.000 0.424 6 Y N 0.224 120.668 120.300 0.240 0.000 2.333 6 Y HA -0.202 4.386 4.550 0.062 0.000 0.290 6 Y C 2.489 178.510 175.900 0.202 0.000 1.144 6 Y CA 1.217 59.421 58.100 0.174 0.000 1.228 6 Y CB -1.073 37.462 38.460 0.125 0.000 0.985 6 Y HN 0.382 nan 8.280 nan 0.000 0.542 7 W N 2.222 123.669 121.300 0.246 0.000 2.333 7 W HA -0.232 4.465 4.660 0.062 0.000 0.316 7 W C 1.126 177.708 176.519 0.105 0.000 1.215 7 W CA 2.241 59.690 57.345 0.174 0.000 1.278 7 W CB -0.492 29.083 29.460 0.193 0.000 1.154 7 W HN 0.156 nan 8.180 nan 0.000 0.486 8 D N 0.242 120.884 120.400 0.404 0.000 2.144 8 D HA -0.162 4.515 4.640 0.062 0.000 0.199 8 D C 2.055 178.415 176.300 0.100 0.000 0.984 8 D CA 1.566 55.711 54.000 0.242 0.000 0.834 8 D CB -0.332 40.585 40.800 0.195 0.000 0.955 8 D HN 0.244 nan 8.370 nan 0.000 0.465 9 K N 0.280 120.741 120.400 0.102 0.000 2.032 9 K HA -0.096 4.261 4.320 0.062 0.000 0.209 9 K C 2.292 178.901 176.600 0.014 0.000 1.048 9 K CA 0.752 57.078 56.287 0.064 0.000 0.927 9 K CB -0.095 32.466 32.500 0.103 0.000 0.712 9 K HN 0.146 nan 8.250 nan 0.000 0.441 10 I N 1.159 121.720 120.570 -0.015 0.000 2.179 10 I HA -0.295 3.912 4.170 0.062 0.000 0.242 10 I C 2.145 178.182 176.117 -0.133 0.000 1.088 10 I CA 1.127 62.369 61.300 -0.097 0.000 1.357 10 I CB -0.154 37.748 38.000 -0.163 0.000 1.051 10 I HN 0.068 nan 8.210 nan 0.000 0.409 11 K N 0.493 120.797 120.400 -0.160 0.000 2.097 11 K HA -0.115 4.242 4.320 0.062 0.000 0.206 11 K C 2.166 178.735 176.600 -0.050 0.000 1.049 11 K CA 1.067 57.281 56.287 -0.123 0.000 0.933 11 K CB -0.428 32.018 32.500 -0.089 0.000 0.717 11 K HN 0.260 nan 8.250 nan 0.000 0.442 12 R N 0.745 121.229 120.500 -0.026 0.000 2.073 12 R HA -0.009 4.368 4.340 0.062 0.000 0.234 12 R C 2.454 178.732 176.300 -0.037 0.000 1.134 12 R CA 1.037 57.128 56.100 -0.015 0.000 0.952 12 R CB -0.590 29.710 30.300 0.001 0.000 0.850 12 R HN 0.211 nan 8.270 nan 0.000 0.433 13 I N 0.515 121.053 120.570 -0.054 0.000 2.226 13 I HA -0.261 3.946 4.170 0.062 0.000 0.245 13 I C 2.548 178.608 176.117 -0.096 0.000 1.100 13 I CA 1.364 62.612 61.300 -0.086 0.000 1.374 13 I CB -0.391 37.552 38.000 -0.096 0.000 1.057 13 I HN 0.121 nan 8.210 nan 0.000 0.413 14 A N 0.528 123.302 122.820 -0.077 0.000 1.933 14 A HA -0.241 4.116 4.320 0.062 0.000 0.218 14 A C 2.505 180.076 177.584 -0.022 0.000 1.175 14 A CA 2.281 54.287 52.037 -0.051 0.000 0.628 14 A CB -0.829 18.138 19.000 -0.054 0.000 0.814 14 A HN 0.537 nan 8.150 nan 0.000 0.444 15 S N -0.415 115.271 115.700 -0.024 0.000 2.387 15 S HA -0.122 4.385 4.470 0.062 0.000 0.226 15 S C 2.027 176.620 174.600 -0.012 0.000 1.026 15 S CA 0.861 59.056 58.200 -0.009 0.000 0.972 15 S CB -0.476 62.721 63.200 -0.005 0.000 0.814 15 S HN 0.573 nan 8.310 nan 0.000 0.477 16 R N 1.002 121.484 120.500 -0.031 0.000 2.105 16 R HA 0.038 4.415 4.340 0.062 0.000 0.239 16 R C 2.362 178.643 176.300 -0.030 0.000 1.135 16 R CA 1.468 57.545 56.100 -0.038 0.000 0.967 16 R CB -0.882 29.380 30.300 -0.064 0.000 0.861 16 R HN 0.466 nan 8.270 nan 0.000 0.442 17 L N 0.681 121.876 121.223 -0.046 0.000 2.027 17 L HA -0.157 4.220 4.340 0.062 0.000 0.206 17 L C 2.428 179.392 176.870 0.156 0.000 1.074 17 L CA 1.331 56.193 54.840 0.037 0.000 0.745 17 L CB -0.495 41.560 42.059 -0.008 0.000 0.898 17 L HN 0.200 nan 8.230 nan 0.000 0.433 18 E N 0.223 120.473 120.200 0.084 0.000 2.118 18 E HA -0.198 4.189 4.350 0.062 0.000 0.195 18 E C 2.164 178.779 176.600 0.026 0.000 0.992 18 E CA 1.276 57.707 56.400 0.051 0.000 0.804 18 E CB -0.285 29.428 29.700 0.023 0.000 0.741 18 E HN 0.595 nan 8.360 nan 0.000 0.458 19 G N 1.219 110.031 108.800 0.020 0.000 2.432 19 G HA2 -0.180 3.817 3.960 0.062 0.000 0.219 19 G HA3 -0.180 3.817 3.960 0.062 0.000 0.219 19 G C 0.927 175.829 174.900 0.003 0.000 1.135 19 G CA 0.097 45.199 45.100 0.003 0.000 0.767 19 G HN 0.104 nan 8.290 nan 0.000 0.550 20 M N 0.750 120.377 119.600 0.044 0.000 2.251 20 M HA 0.063 4.580 4.480 0.062 0.000 0.343 20 M C 1.081 177.373 176.300 -0.014 0.000 1.245 20 M CA 0.251 55.584 55.300 0.055 0.000 1.061 20 M CB 0.554 33.283 32.600 0.215 0.000 1.723 20 M HN 0.143 nan 8.290 nan 0.000 0.449 21 N N 0.867 119.511 118.700 -0.093 0.000 2.416 21 N HA -0.023 4.754 4.740 0.062 0.000 0.177 21 N C -0.615 174.772 175.510 -0.204 0.000 1.036 21 N CA 0.110 53.064 53.050 -0.161 0.000 0.901 21 N CB 0.163 38.536 38.487 -0.190 0.000 0.976 21 N HN 0.410 nan 8.380 nan 0.000 0.444 22 Y N 2.018 122.241 120.300 -0.127 0.000 2.702 22 Y HA -0.074 4.514 4.550 0.062 0.000 0.336 22 Y C 0.995 176.754 175.900 -0.235 0.000 1.235 22 Y CA -0.255 57.767 58.100 -0.130 0.000 1.492 22 Y CB 0.099 38.604 38.460 0.075 0.000 1.308 22 Y HN 0.145 nan 8.280 nan 0.000 0.589 23 H N 3.930 123.110 119.070 0.185 0.000 2.652 23 H HA 0.012 4.605 4.556 0.062 0.000 0.349 23 H C 0.710 176.117 175.328 0.132 0.000 1.099 23 H CA -0.241 55.818 56.048 0.018 0.000 1.417 23 H CB 0.488 30.259 29.762 0.015 0.000 1.457 23 H HN 0.613 nan 8.280 nan 0.000 0.568 24 F N 1.098 121.162 119.950 0.192 0.000 2.269 24 F HA -0.153 4.411 4.527 0.062 0.000 0.301 24 F C 2.164 177.974 175.800 0.017 0.000 1.082 24 F CA 0.920 58.986 58.000 0.110 0.000 1.360 24 F CB -0.373 38.709 39.000 0.137 0.000 1.041 24 F HN 0.612 nan 8.300 nan 0.000 0.512 25 D N -0.310 120.210 120.400 0.200 0.000 2.363 25 D HA -0.115 4.562 4.640 0.062 0.000 0.220 25 D C 0.971 177.295 176.300 0.040 0.000 0.994 25 D CA 0.709 54.761 54.000 0.086 0.000 0.890 25 D CB -0.314 40.525 40.800 0.065 0.000 0.906 25 D HN 0.404 nan 8.370 nan 0.000 0.530 26 E N 0.219 120.449 120.200 0.050 0.000 2.511 26 E HA 0.115 4.502 4.350 0.062 0.000 0.209 26 E C 0.899 177.333 176.600 -0.276 0.000 0.986 26 E CA -0.314 56.081 56.400 -0.009 0.000 0.974 26 E CB 0.490 30.271 29.700 0.136 0.000 1.030 26 E HN 0.401 nan 8.360 nan 0.000 0.490 27 M N 1.048 120.378 119.600 -0.449 0.000 2.248 27 M HA 0.188 4.705 4.480 0.062 0.000 0.337 27 M C -0.070 175.828 176.300 -0.670 0.000 1.121 27 M CA 0.085 54.700 55.300 -1.143 0.000 1.155 27 M CB 0.351 32.629 32.600 -0.537 0.000 1.514 27 M HN -0.262 nan 8.290 nan 0.000 0.452 28 D N 1.915 121.910 120.400 -0.676 0.000 2.383 28 D HA 0.090 4.767 4.640 0.062 0.000 0.252 28 D C 0.674 176.907 176.300 -0.111 0.000 1.166 28 D CA 0.203 54.093 54.000 -0.183 0.000 0.879 28 D CB 1.226 42.050 40.800 0.040 0.000 1.164 28 D HN 0.739 nan 8.370 nan 0.000 0.462 29 T N 1.669 116.168 114.554 -0.091 0.000 2.777 29 T HA -0.168 4.219 4.350 0.062 0.000 0.266 29 T C 1.912 176.575 174.700 -0.062 0.000 1.040 29 T CA 1.394 63.440 62.100 -0.090 0.000 1.141 29 T CB -0.204 68.614 68.868 -0.083 0.000 0.868 29 T HN 0.437 nan 8.240 nan 0.000 0.444 30 S N 0.108 115.788 115.700 -0.033 0.000 2.368 30 S HA -0.045 4.462 4.470 0.062 0.000 0.225 30 S C 2.289 176.892 174.600 0.005 0.000 1.030 30 S CA 1.702 59.890 58.200 -0.020 0.000 0.999 30 S CB -0.759 62.439 63.200 -0.002 0.000 0.844 30 S HN 0.613 nan 8.310 nan 0.000 0.459 31 G N 0.420 109.244 108.800 0.040 0.000 2.470 31 G HA2 -0.100 3.897 3.960 0.062 0.000 0.220 31 G HA3 -0.100 3.897 3.960 0.062 0.000 0.220 31 G C 1.256 176.209 174.900 0.089 0.000 1.121 31 G CA 1.141 46.288 45.100 0.079 0.000 0.766 31 G HN 0.755 nan 8.290 nan 0.000 0.553 32 V N -2.740 117.228 119.914 0.090 0.000 3.621 32 V HA 0.251 4.408 4.120 0.062 0.000 0.285 32 V C 2.294 178.465 176.094 0.129 0.000 1.346 32 V CA 0.161 62.556 62.300 0.157 0.000 1.104 32 V CB 0.127 32.138 31.823 0.314 0.000 0.913 32 V HN 0.075 nan 8.190 nan 0.000 0.432 33 M N 1.120 120.727 119.600 0.012 0.000 2.106 33 M HA -0.045 4.472 4.480 0.062 0.000 0.259 33 M C 0.122 176.411 176.300 -0.018 0.000 1.068 33 M CA 1.931 57.188 55.300 -0.071 0.000 1.100 33 M CB -2.560 29.951 32.600 -0.149 0.000 1.351 33 M HN 0.346 nan 8.290 nan 0.000 0.404 34 P HA -0.103 nan 4.420 nan 0.000 0.216 34 P C 1.954 179.261 177.300 0.011 0.000 1.150 34 P CA 1.075 64.183 63.100 0.014 0.000 0.837 34 P CB -0.167 31.541 31.700 0.013 0.000 0.786 35 L N -1.579 119.645 121.223 0.002 0.000 2.046 35 L HA -0.182 4.195 4.340 0.062 0.000 0.208 35 L C 2.346 179.228 176.870 0.021 0.000 1.077 35 L CA 1.008 55.804 54.840 -0.074 0.000 0.747 35 L CB -1.027 40.864 42.059 -0.280 0.000 0.896 35 L HN 0.006 nan 8.230 nan 0.000 0.432 36 L N -0.021 121.309 121.223 0.179 0.000 2.012 36 L HA -0.264 4.113 4.340 0.062 0.000 0.210 36 L C 2.076 179.020 176.870 0.124 0.000 1.073 36 L CA 1.939 56.918 54.840 0.232 0.000 0.748 36 L CB -0.796 41.327 42.059 0.107 0.000 0.891 36 L HN 0.227 nan 8.230 nan 0.000 0.431 37 D N -0.206 120.238 120.400 0.073 0.000 2.133 37 D HA -0.217 4.460 4.640 0.062 0.000 0.195 37 D C 2.088 178.419 176.300 0.051 0.000 0.997 37 D CA 1.671 55.719 54.000 0.079 0.000 0.840 37 D CB -0.071 40.771 40.800 0.071 0.000 0.947 37 D HN 0.565 nan 8.370 nan 0.000 0.452 38 E N 0.012 120.228 120.200 0.027 0.000 2.077 38 E HA -0.119 4.268 4.350 0.062 0.000 0.193 38 E C 2.362 178.959 176.600 -0.006 0.000 0.989 38 E CA 0.492 56.896 56.400 0.008 0.000 0.800 38 E CB -0.028 29.663 29.700 -0.015 0.000 0.746 38 E HN 0.322 nan 8.360 nan 0.000 0.452 39 I N 1.180 121.746 120.570 -0.006 0.000 2.252 39 I HA -0.227 3.980 4.170 0.062 0.000 0.245 39 I C 2.242 178.309 176.117 -0.084 0.000 1.102 39 I CA 1.119 62.403 61.300 -0.027 0.000 1.385 39 I CB -0.137 37.882 38.000 0.032 0.000 1.064 39 I HN 0.064 nan 8.210 nan 0.000 0.414 40 E N 0.514 120.666 120.200 -0.081 0.000 2.106 40 E HA -0.218 4.169 4.350 0.062 0.000 0.192 40 E C 2.033 178.456 176.600 -0.294 0.000 0.984 40 E CA 0.868 57.082 56.400 -0.311 0.000 0.806 40 E CB -0.047 29.563 29.700 -0.151 0.000 0.750 40 E HN 0.487 nan 8.360 nan 0.000 0.458 41 E N 0.491 120.653 120.200 -0.063 0.000 2.085 41 E HA -0.202 4.185 4.350 0.062 0.000 0.194 41 E C 2.104 178.711 176.600 0.012 0.000 0.994 41 E CA 0.925 57.336 56.400 0.018 0.000 0.801 41 E CB -0.060 29.671 29.700 0.052 0.000 0.743 41 E HN 0.296 nan 8.360 nan 0.000 0.453 42 I N 0.769 121.327 120.570 -0.020 0.000 2.193 42 I HA -0.207 4.000 4.170 0.062 0.000 0.240 42 I C 2.591 178.656 176.117 -0.086 0.000 1.084 42 I CA 0.878 62.165 61.300 -0.022 0.000 1.365 42 I CB -0.337 37.656 38.000 -0.012 0.000 1.064 42 I HN 0.029 nan 8.210 nan 0.000 0.410 43 A N 0.204 122.938 122.820 -0.144 0.000 1.940 43 A HA -0.253 4.104 4.320 0.062 0.000 0.219 43 A C 1.954 179.544 177.584 0.011 0.000 1.176 43 A CA 1.808 53.764 52.037 -0.134 0.000 0.631 43 A CB -1.218 17.643 19.000 -0.232 0.000 0.814 43 A HN 0.582 nan 8.150 nan 0.000 0.446 44 H N -1.512 117.561 119.070 0.004 0.000 2.539 44 H HA 0.069 4.662 4.556 0.062 0.000 0.269 44 H C -0.185 175.151 175.328 0.013 0.000 0.980 44 H CA -0.263 55.795 56.048 0.017 0.000 1.152 44 H CB 0.271 30.055 29.762 0.037 0.000 1.407 44 H HN 0.356 nan 8.280 nan 0.000 0.564 45 D N 1.409 121.864 120.400 0.091 0.000 2.349 45 D HA -0.067 4.610 4.640 0.062 0.000 0.266 45 D C 1.223 177.545 176.300 0.038 0.000 1.293 45 D CA 0.047 54.081 54.000 0.056 0.000 0.926 45 D CB 0.842 41.643 40.800 0.002 0.000 1.090 45 D HN 0.318 nan 8.370 nan 0.000 0.502 46 S N 1.492 117.229 115.700 0.062 0.000 2.507 46 S HA -0.161 4.346 4.470 0.062 0.000 0.235 46 S C 1.677 176.307 174.600 0.049 0.000 0.988 46 S CA 1.071 59.304 58.200 0.054 0.000 0.944 46 S CB -0.448 62.778 63.200 0.044 0.000 0.762 46 S HN 0.547 nan 8.310 nan 0.000 0.526 47 T N -0.158 114.433 114.554 0.063 0.000 3.113 47 T HA 0.259 4.646 4.350 0.062 0.000 0.256 47 T C 0.550 175.290 174.700 0.066 0.000 1.131 47 T CA -0.162 61.993 62.100 0.092 0.000 1.074 47 T CB -0.774 68.194 68.868 0.167 0.000 0.944 47 T HN 0.624 nan 8.240 nan 0.000 0.516 48 I N 2.976 123.523 120.570 -0.038 0.000 2.304 48 I HA 0.318 4.525 4.170 0.062 0.000 0.291 48 I C -0.137 175.990 176.117 0.016 0.000 1.018 48 I CA -1.004 60.223 61.300 -0.122 0.000 1.260 48 I CB 0.720 38.413 38.000 -0.513 0.000 1.390 48 I HN 0.167 nan 8.210 nan 0.000 0.475 49 D N 5.414 125.844 120.400 0.050 0.000 2.344 49 D HA -0.041 4.636 4.640 0.062 0.000 0.244 49 D C 0.566 177.010 176.300 0.239 0.000 1.134 49 D CA -0.328 53.743 54.000 0.118 0.000 0.930 49 D CB 0.937 41.777 40.800 0.067 0.000 1.175 49 D HN 0.467 nan 8.370 nan 0.000 0.437 50 F N 0.344 120.275 119.950 -0.031 0.000 2.216 50 F HA -0.111 4.453 4.527 0.061 0.000 0.300 50 F C 2.406 178.198 175.800 -0.014 0.000 1.085 50 F CA 0.705 58.691 58.000 -0.024 0.000 1.326 50 F CB -0.652 38.343 39.000 -0.009 0.000 1.027 50 F HN 0.391 nan 8.300 nan 0.000 0.497 51 E N -0.107 120.209 120.200 0.193 0.000 2.047 51 E HA -0.123 4.264 4.350 0.062 0.000 0.191 51 E C 2.399 179.050 176.600 0.085 0.000 0.987 51 E CA 1.299 57.772 56.400 0.121 0.000 0.799 51 E CB -0.561 29.200 29.700 0.101 0.000 0.752 51 E HN 0.235 nan 8.360 nan 0.000 0.449 52 S N 1.165 116.881 115.700 0.026 0.000 2.370 52 S HA -0.173 4.335 4.470 0.062 0.000 0.226 52 S C 2.087 176.613 174.600 -0.124 0.000 1.033 52 S CA 1.155 59.275 58.200 -0.133 0.000 1.011 52 S CB -0.223 62.791 63.200 -0.310 0.000 0.852 52 S HN 0.399 nan 8.310 nan 0.000 0.457 53 A N 1.553 124.320 122.820 -0.088 0.000 1.877 53 A HA -0.145 4.212 4.320 0.062 0.000 0.216 53 A C 2.056 179.612 177.584 -0.047 0.000 1.186 53 A CA 1.843 53.816 52.037 -0.107 0.000 0.620 53 A CB -0.546 18.369 19.000 -0.141 0.000 0.822 53 A HN 0.438 nan 8.150 nan 0.000 0.443 54 K N -1.342 119.052 120.400 -0.010 0.000 2.103 54 K HA -0.241 4.116 4.320 0.062 0.000 0.207 54 K C 1.978 178.615 176.600 0.062 0.000 1.048 54 K CA 1.794 58.089 56.287 0.013 0.000 0.930 54 K CB -0.305 32.217 32.500 0.038 0.000 0.716 54 K HN 0.782 nan 8.250 nan 0.000 0.444 55 H N 0.231 119.310 119.070 0.016 0.000 2.290 55 H HA -0.116 4.477 4.556 0.061 0.000 0.298 55 H C 1.764 177.171 175.328 0.130 0.000 1.087 55 H CA 2.389 58.483 56.048 0.077 0.000 1.291 55 H CB -0.079 29.748 29.762 0.108 0.000 1.369 55 H HN 0.148 nan 8.280 nan 0.000 0.492 56 I N 0.013 120.674 120.570 0.151 0.000 2.163 56 I HA -0.243 3.964 4.170 0.062 0.000 0.240 56 I C 2.358 178.486 176.117 0.019 0.000 1.081 56 I CA 1.175 62.582 61.300 0.178 0.000 1.353 56 I CB -0.231 37.879 38.000 0.183 0.000 1.054 56 I HN 0.281 nan 8.210 nan 0.000 0.407 57 L N 0.077 121.282 121.223 -0.030 0.000 2.156 57 L HA -0.173 4.204 4.340 0.062 0.000 0.208 57 L C 1.712 178.542 176.870 -0.066 0.000 1.095 57 L CA 1.016 55.811 54.840 -0.074 0.000 0.770 57 L CB -0.544 41.463 42.059 -0.086 0.000 0.914 57 L HN 0.233 nan 8.230 nan 0.000 0.439 58 D N -0.654 119.721 120.400 -0.042 0.000 2.347 58 D HA -0.077 4.600 4.640 0.062 0.000 0.215 58 D C 0.725 177.005 176.300 -0.035 0.000 0.976 58 D CA 0.439 54.417 54.000 -0.037 0.000 0.884 58 D CB -0.148 40.641 40.800 -0.018 0.000 0.915 58 D HN 0.203 nan 8.370 nan 0.000 0.526 59 D N 0.163 120.549 120.400 -0.024 0.000 2.488 59 D HA 0.016 4.693 4.640 0.062 0.000 0.238 59 D C 1.230 177.539 176.300 0.015 0.000 1.138 59 D CA 0.017 54.031 54.000 0.022 0.000 0.873 59 D CB 1.402 42.307 40.800 0.175 0.000 1.183 59 D HN 0.012 nan 8.370 nan 0.000 0.458 60 A N 4.772 127.604 122.820 0.020 0.000 1.917 60 A HA -0.221 4.136 4.320 0.062 0.000 0.219 60 A C 1.839 179.418 177.584 -0.009 0.000 1.182 60 A CA 1.412 53.445 52.037 -0.007 0.000 0.633 60 A CB -0.356 18.649 19.000 0.009 0.000 0.819 60 A HN 0.786 nan 8.150 nan 0.000 0.448 61 E N -1.299 118.960 120.200 0.098 0.000 2.472 61 E HA -0.069 4.318 4.350 0.062 0.000 0.200 61 E C 1.256 177.849 176.600 -0.012 0.000 1.046 61 E CA 0.486 56.969 56.400 0.138 0.000 0.871 61 E CB -0.058 29.878 29.700 0.394 0.000 0.806 61 E HN 0.500 nan 8.360 nan 0.000 0.533 62 M N -0.214 119.320 119.600 -0.110 0.000 2.414 62 M HA 0.011 4.528 4.480 0.062 0.000 0.251 62 M C 1.526 177.699 176.300 -0.211 0.000 1.116 62 M CA 0.237 55.387 55.300 -0.250 0.000 1.056 62 M CB -0.322 32.097 32.600 -0.302 0.000 1.388 62 M HN 0.003 nan 8.290 nan 0.000 0.487 63 N N 1.293 119.849 118.700 -0.240 0.000 2.073 63 N HA -0.249 4.529 4.740 0.062 0.000 0.199 63 N C 1.494 176.828 175.510 -0.293 0.000 1.023 63 N CA 2.095 54.955 53.050 -0.317 0.000 0.880 63 N CB -0.151 38.045 38.487 -0.485 0.000 1.052 63 N HN 0.406 nan 8.380 nan 0.000 0.449 64 H N -0.869 118.177 119.070 -0.041 0.000 2.415 64 H HA 0.233 4.826 4.556 0.062 0.000 0.297 64 H C 1.956 177.263 175.328 -0.035 0.000 1.048 64 H CA 1.103 57.135 56.048 -0.027 0.000 1.365 64 H CB -0.748 29.006 29.762 -0.014 0.000 1.421 64 H HN 0.374 nan 8.280 nan 0.000 0.533 65 A N 1.618 124.446 122.820 0.014 0.000 1.902 65 A HA -0.136 4.221 4.320 0.062 0.000 0.217 65 A C 2.487 180.040 177.584 -0.053 0.000 1.181 65 A CA 1.378 53.389 52.037 -0.042 0.000 0.623 65 A CB -0.759 18.154 19.000 -0.145 0.000 0.818 65 A HN 0.266 nan 8.150 nan 0.000 0.443 66 L N 0.889 122.060 121.223 -0.087 0.000 2.017 66 L HA -0.149 4.228 4.340 0.062 0.000 0.208 66 L C 2.788 179.635 176.870 -0.037 0.000 1.073 66 L CA 2.903 57.692 54.840 -0.085 0.000 0.745 66 L CB -0.750 41.241 42.059 -0.114 0.000 0.894 66 L HN 0.514 nan 8.230 nan 0.000 0.432 67 S N -1.255 114.442 115.700 -0.005 0.000 2.383 67 S HA -0.175 4.332 4.470 0.062 0.000 0.227 67 S C 2.130 176.786 174.600 0.093 0.000 1.026 67 S CA 1.287 59.506 58.200 0.031 0.000 0.981 67 S CB -0.979 62.254 63.200 0.055 0.000 0.818 67 S HN 0.473 nan 8.310 nan 0.000 0.472 68 L N 0.649 121.944 121.223 0.120 0.000 2.017 68 L HA -0.002 4.375 4.340 0.062 0.000 0.208 68 L C 2.581 179.564 176.870 0.189 0.000 1.073 68 L CA 1.487 56.454 54.840 0.211 0.000 0.745 68 L CB -0.425 41.742 42.059 0.179 0.000 0.894 68 L HN 0.351 nan 8.230 nan 0.000 0.432 69 I N -0.675 119.944 120.570 0.082 0.000 2.252 69 I HA -0.311 3.896 4.170 0.062 0.000 0.245 69 I C 2.694 178.892 176.117 0.134 0.000 1.102 69 I CA 1.141 62.482 61.300 0.068 0.000 1.385 69 I CB -0.254 37.738 38.000 -0.014 0.000 1.064 69 I HN 0.207 nan 8.210 nan 0.000 0.414 70 R N 0.648 121.191 120.500 0.072 0.000 2.091 70 R HA -0.229 4.148 4.340 0.062 0.000 0.238 70 R C 2.335 178.729 176.300 0.156 0.000 1.136 70 R CA 1.564 57.710 56.100 0.077 0.000 0.959 70 R CB -0.341 29.939 30.300 -0.033 0.000 0.856 70 R HN 0.282 nan 8.270 nan 0.000 0.437 71 K N 0.132 120.638 120.400 0.176 0.000 2.097 71 K HA -0.170 4.187 4.320 0.062 0.000 0.206 71 K C 1.903 178.619 176.600 0.193 0.000 1.049 71 K CA 1.300 57.729 56.287 0.236 0.000 0.933 71 K CB -0.155 32.558 32.500 0.354 0.000 0.717 71 K HN 0.060 nan 8.250 nan 0.000 0.442 72 F N 0.444 120.312 119.950 -0.138 0.000 2.102 72 F HA -0.234 4.331 4.527 0.062 0.000 0.298 72 F C 2.080 177.769 175.800 -0.186 0.000 1.105 72 F CA 1.563 59.241 58.000 -0.537 0.000 1.239 72 F CB -0.658 37.903 39.000 -0.732 0.000 0.991 72 F HN 0.111 nan 8.300 nan 0.000 0.474 73 Y N 0.066 120.277 120.300 -0.149 0.000 2.181 73 Y HA -0.188 4.399 4.550 0.061 0.000 0.288 73 Y C 2.467 178.266 175.900 -0.170 0.000 1.146 73 Y CA 1.992 59.981 58.100 -0.185 0.000 1.164 73 Y CB -0.883 37.588 38.460 0.019 0.000 0.982 73 Y HN 0.010 nan 8.280 nan 0.000 0.515 74 V N 0.667 120.584 119.914 0.005 0.000 2.358 74 V HA -0.300 3.857 4.120 0.062 0.000 0.246 74 V C 1.721 177.742 176.094 -0.123 0.000 1.047 74 V CA 2.606 64.897 62.300 -0.016 0.000 1.035 74 V CB -0.586 31.338 31.823 0.169 0.000 0.658 74 V HN 0.545 nan 8.190 nan 0.000 0.452 75 N N -0.323 118.299 118.700 -0.130 0.000 2.142 75 N HA -0.146 4.631 4.740 0.062 0.000 0.186 75 N C 1.564 176.931 175.510 -0.239 0.000 1.023 75 N CA 1.547 54.524 53.050 -0.122 0.000 0.852 75 N CB -0.284 38.192 38.487 -0.019 0.000 0.998 75 N HN 0.421 nan 8.380 nan 0.000 0.424 76 L N 0.619 121.565 121.223 -0.463 0.000 2.017 76 L HA 0.035 4.412 4.340 0.062 0.000 0.208 76 L C 2.059 178.754 176.870 -0.293 0.000 1.073 76 L CA 1.752 56.303 54.840 -0.483 0.000 0.745 76 L CB -1.224 40.348 42.059 -0.811 0.000 0.894 76 L HN 0.183 nan 8.230 nan 0.000 0.432 77 G N -0.786 107.808 108.800 -0.344 0.000 2.440 77 G HA2 -0.353 3.644 3.960 0.062 0.000 0.218 77 G HA3 -0.353 3.644 3.960 0.062 0.000 0.218 77 G C 1.561 176.426 174.900 -0.058 0.000 1.154 77 G CA 1.124 46.099 45.100 -0.208 0.000 0.767 77 G HN 0.410 nan 8.290 nan 0.000 0.552 78 M N 0.532 120.080 119.600 -0.087 0.000 2.132 78 M HA 0.141 4.658 4.480 0.062 0.000 0.263 78 M C 2.278 178.566 176.300 -0.020 0.000 1.065 78 M CA 1.669 56.947 55.300 -0.036 0.000 1.122 78 M CB -0.375 32.205 32.600 -0.034 0.000 1.365 78 M HN 0.221 nan 8.290 nan 0.000 0.411 79 K N -0.382 119.990 120.400 -0.046 0.000 2.057 79 K HA -0.102 4.255 4.320 0.062 0.000 0.207 79 K C 1.832 178.436 176.600 0.007 0.000 1.049 79 K CA 1.437 57.701 56.287 -0.038 0.000 0.931 79 K CB -0.270 32.183 32.500 -0.078 0.000 0.714 79 K HN 0.416 nan 8.250 nan 0.000 0.440 80 L N 0.659 121.912 121.223 0.050 0.000 2.046 80 L HA -0.227 4.150 4.340 0.062 0.000 0.208 80 L C 2.718 179.753 176.870 0.275 0.000 1.077 80 L CA 1.359 56.309 54.840 0.183 0.000 0.747 80 L CB -0.409 41.804 42.059 0.257 0.000 0.896 80 L HN 0.352 nan 8.230 nan 0.000 0.432 81 Q N -0.838 119.089 119.800 0.212 0.000 2.050 81 Q HA -0.217 4.160 4.340 0.062 0.000 0.202 81 Q C 2.395 178.362 176.000 -0.055 0.000 0.980 81 Q CA 1.392 57.217 55.803 0.037 0.000 0.840 81 Q CB -0.031 28.711 28.738 0.006 0.000 0.898 81 Q HN 0.438 nan 8.270 nan 0.000 0.424 82 M N 0.359 119.945 119.600 -0.025 0.000 2.086 82 M HA -0.167 4.350 4.480 0.062 0.000 0.261 82 M C 1.797 178.071 176.300 -0.043 0.000 1.067 82 M CA 1.640 56.914 55.300 -0.043 0.000 1.116 82 M CB -0.845 31.737 32.600 -0.030 0.000 1.348 82 M HN 0.215 nan 8.290 nan 0.000 0.407 83 E N -0.264 119.927 120.200 -0.015 0.000 2.077 83 E HA -0.227 4.160 4.350 0.062 0.000 0.193 83 E C 2.042 178.628 176.600 -0.024 0.000 0.989 83 E CA 1.141 57.534 56.400 -0.011 0.000 0.800 83 E CB -0.090 29.616 29.700 0.011 0.000 0.746 83 E HN 0.196 nan 8.360 nan 0.000 0.452 84 K N 1.275 121.659 120.400 -0.026 0.000 2.057 84 K HA -0.063 4.294 4.320 0.062 0.000 0.206 84 K C 1.854 178.359 176.600 -0.160 0.000 1.050 84 K CA 1.375 57.612 56.287 -0.083 0.000 0.935 84 K CB -0.457 31.958 32.500 -0.141 0.000 0.715 84 K HN 0.091 nan 8.250 nan 0.000 0.439 85 A N 0.423 123.136 122.820 -0.178 0.000 1.883 85 A HA -0.238 4.119 4.320 0.062 0.000 0.217 85 A C 2.225 179.731 177.584 -0.130 0.000 1.186 85 A CA 2.058 53.989 52.037 -0.176 0.000 0.624 85 A CB -0.815 18.091 19.000 -0.158 0.000 0.822 85 A HN 0.466 nan 8.150 nan 0.000 0.444 86 Q N -0.350 119.393 119.800 -0.094 0.000 2.119 86 Q HA -0.131 4.246 4.340 0.062 0.000 0.201 86 Q C 1.951 177.908 176.000 -0.071 0.000 0.972 86 Q CA 2.013 57.772 55.803 -0.073 0.000 0.847 86 Q CB -0.325 28.381 28.738 -0.053 0.000 0.903 86 Q HN 0.767 nan 8.270 nan 0.000 0.433 87 E N -1.134 119.024 120.200 -0.069 0.000 2.077 87 E HA -0.157 4.230 4.350 0.062 0.000 0.193 87 E C 1.807 178.357 176.600 -0.083 0.000 0.989 87 E CA 1.385 57.749 56.400 -0.061 0.000 0.800 87 E CB 0.102 29.776 29.700 -0.044 0.000 0.746 87 E HN 0.241 nan 8.360 nan 0.000 0.452 88 V N 1.307 121.148 119.914 -0.121 0.000 2.343 88 V HA -0.283 3.874 4.120 0.062 0.000 0.247 88 V C 2.333 178.348 176.094 -0.132 0.000 1.051 88 V CA 1.646 63.852 62.300 -0.156 0.000 1.036 88 V CB -0.398 31.286 31.823 -0.233 0.000 0.654 88 V HN 0.332 nan 8.190 nan 0.000 0.451 89 I N -0.095 120.405 120.570 -0.117 0.000 2.194 89 I HA -0.220 3.987 4.170 0.062 0.000 0.246 89 I C 2.308 178.384 176.117 -0.069 0.000 1.093 89 I CA 1.442 62.686 61.300 -0.092 0.000 1.355 89 I CB -0.309 37.641 38.000 -0.083 0.000 1.046 89 I HN 0.333 nan 8.210 nan 0.000 0.413 90 E N 0.174 120.337 120.200 -0.061 0.000 2.489 90 E HA 0.082 4.469 4.350 0.062 0.000 0.193 90 E C 0.732 177.308 176.600 -0.041 0.000 1.057 90 E CA 0.087 56.461 56.400 -0.045 0.000 0.866 90 E CB 0.153 29.831 29.700 -0.037 0.000 0.916 90 E HN 0.203 nan 8.360 nan 0.000 0.500 91 S N 0.916 116.586 115.700 -0.051 0.000 2.586 91 S HA 0.094 4.601 4.470 0.062 0.000 0.274 91 S C 0.559 175.139 174.600 -0.032 0.000 1.281 91 S CA -0.600 57.574 58.200 -0.042 0.000 1.035 91 S CB 0.942 64.109 63.200 -0.055 0.000 0.962 91 S HN -0.103 nan 8.310 nan 0.000 0.512 92 D N 2.058 122.447 120.400 -0.019 0.000 2.348 92 D HA 0.122 4.799 4.640 0.062 0.000 0.211 92 D C -0.167 176.134 176.300 0.001 0.000 0.998 92 D CA 0.509 54.504 54.000 -0.008 0.000 0.873 92 D CB 0.322 41.119 40.800 -0.004 0.000 0.925 92 D HN 0.359 nan 8.370 nan 0.000 0.524 93 S N 1.751 117.449 115.700 -0.003 0.000 2.062 93 S HA 0.169 4.676 4.470 0.062 0.000 0.163 93 S C -1.721 172.877 174.600 -0.003 0.000 1.612 93 S CA -0.967 57.241 58.200 0.014 0.000 1.251 93 S CB 2.008 65.218 63.200 0.016 0.000 1.174 93 S HN 0.057 nan 8.310 nan 0.000 0.428 94 P HA -0.123 nan 4.420 nan 0.000 0.215 94 P C 0.877 178.063 177.300 -0.191 0.000 1.157 94 P CA 1.221 64.243 63.100 -0.130 0.000 0.874 94 P CB 0.055 31.655 31.700 -0.166 0.000 0.790 95 W N 0.869 122.103 121.300 -0.110 0.000 2.379 95 W HA -0.079 4.617 4.660 0.060 0.000 0.307 95 W C 2.837 179.259 176.519 -0.163 0.000 1.200 95 W CA 1.359 58.615 57.345 -0.148 0.000 1.297 95 W CB -0.795 28.585 29.460 -0.134 0.000 1.140 95 W HN 0.068 nan 8.180 nan 0.000 0.507 96 E N -0.442 119.826 120.200 0.113 0.000 2.086 96 E HA -0.267 4.120 4.350 0.062 0.000 0.200 96 E C 1.880 178.455 176.600 -0.041 0.000 1.012 96 E CA 2.398 58.811 56.400 0.022 0.000 0.812 96 E CB -0.240 29.474 29.700 0.023 0.000 0.743 96 E HN 0.126 nan 8.360 nan 0.000 0.453 97 T N 1.303 115.820 114.554 -0.061 0.000 2.708 97 T HA -0.172 4.215 4.350 0.062 0.000 0.266 97 T C 1.781 176.410 174.700 -0.119 0.000 1.037 97 T CA 1.171 63.224 62.100 -0.078 0.000 1.146 97 T CB -0.320 68.495 68.868 -0.087 0.000 0.865 97 T HN 0.124 nan 8.240 nan 0.000 0.435 98 L N 1.437 122.530 121.223 -0.216 0.000 2.012 98 L HA -0.041 4.336 4.340 0.062 0.000 0.210 98 L C 2.395 179.073 176.870 -0.320 0.000 1.073 98 L CA 1.736 56.400 54.840 -0.293 0.000 0.748 98 L CB -0.458 41.299 42.059 -0.503 0.000 0.891 98 L HN 0.079 nan 8.230 nan 0.000 0.431 99 R N -0.734 119.496 120.500 -0.450 0.000 2.193 99 R HA -0.075 4.302 4.340 0.062 0.000 0.229 99 R C 2.154 178.316 176.300 -0.231 0.000 1.110 99 R CA 1.144 56.810 56.100 -0.723 0.000 0.988 99 R CB -0.464 29.563 30.300 -0.454 0.000 0.871 99 R HN 0.651 nan 8.270 nan 0.000 0.458 100 S N -0.016 115.642 115.700 -0.069 0.000 2.603 100 S HA -0.034 4.473 4.470 0.062 0.000 0.220 100 S C 0.473 175.164 174.600 0.152 0.000 0.967 100 S CA -0.393 57.831 58.200 0.040 0.000 0.920 100 S CB -0.251 62.966 63.200 0.028 0.000 0.773 100 S HN 0.183 nan 8.310 nan 0.000 0.529 101 F N 3.015 122.980 119.950 0.026 0.000 2.578 101 F HA 0.216 4.780 4.527 0.061 0.000 0.376 101 F C 1.290 177.185 175.800 0.159 0.000 1.085 101 F CA -1.673 56.396 58.000 0.116 0.000 1.260 101 F CB 0.052 39.149 39.000 0.161 0.000 1.095 101 F HN 0.161 nan 8.300 nan 0.000 0.573 102 Y N 5.315 125.343 120.300 -0.454 0.000 2.096 102 Y HA -0.316 4.271 4.550 0.062 0.000 0.278 102 Y C 1.348 176.871 175.900 -0.628 0.000 1.192 102 Y CA 2.297 60.031 58.100 -0.611 0.000 1.143 102 Y CB -0.547 37.401 38.460 -0.854 0.000 0.963 102 Y HN 0.555 nan 8.280 nan 0.000 0.505 103 F N -2.266 117.349 119.950 -0.558 0.000 2.765 103 F HA 0.067 4.631 4.527 0.062 0.000 0.302 103 F C 1.813 177.708 175.800 0.158 0.000 1.111 103 F CA -0.164 57.717 58.000 -0.198 0.000 1.359 103 F CB -0.989 38.040 39.000 0.048 0.000 1.097 103 F HN 0.061 nan 8.300 nan 0.000 0.577 104 Y N 2.892 123.348 120.300 0.259 0.000 2.053 104 Y HA -0.214 4.373 4.550 0.062 0.000 0.277 104 Y C -0.640 175.405 175.900 0.240 0.000 1.159 104 Y CA 2.095 60.407 58.100 0.353 0.000 1.125 104 Y CB -1.624 37.016 38.460 0.299 0.000 0.969 104 Y HN -0.057 nan 8.280 nan 0.000 0.492 105 P HA -0.114 nan 4.420 nan 0.000 0.218 105 P C 1.074 178.346 177.300 -0.046 0.000 1.149 105 P CA 1.963 65.077 63.100 0.024 0.000 0.817 105 P CB -0.095 31.634 31.700 0.048 0.000 0.785 106 R N -1.558 118.917 120.500 -0.041 0.000 2.075 106 R HA -0.127 4.250 4.340 0.062 0.000 0.232 106 R C 2.370 178.560 176.300 -0.183 0.000 1.126 106 R CA 1.287 57.319 56.100 -0.114 0.000 0.963 106 R CB -1.026 29.204 30.300 -0.117 0.000 0.858 106 R HN 0.236 nan 8.270 nan 0.000 0.435 107 Y N 1.121 121.401 120.300 -0.033 0.000 2.224 107 Y HA -0.163 4.422 4.550 0.059 0.000 0.289 107 Y C 2.186 178.032 175.900 -0.090 0.000 1.146 107 Y CA 1.190 59.258 58.100 -0.052 0.000 1.182 107 Y CB -0.280 38.165 38.460 -0.025 0.000 0.983 107 Y HN -0.013 nan 8.280 nan 0.000 0.524 108 L N -0.243 120.943 121.223 -0.061 0.000 2.012 108 L HA -0.280 4.097 4.340 0.062 0.000 0.210 108 L C 2.498 179.373 176.870 0.009 0.000 1.073 108 L CA 2.027 56.842 54.840 -0.041 0.000 0.748 108 L CB -0.588 41.415 42.059 -0.093 0.000 0.891 108 L HN 0.295 nan 8.230 nan 0.000 0.431 109 E N 0.370 120.549 120.200 -0.035 0.000 2.047 109 E HA -0.262 4.125 4.350 0.062 0.000 0.191 109 E C 2.251 178.819 176.600 -0.053 0.000 0.987 109 E CA 1.074 57.449 56.400 -0.042 0.000 0.799 109 E CB -0.016 29.643 29.700 -0.069 0.000 0.752 109 E HN 0.264 nan 8.360 nan 0.000 0.449 110 L N 0.931 122.100 121.223 -0.089 0.000 2.012 110 L HA -0.192 4.185 4.340 0.062 0.000 0.210 110 L C 2.209 179.050 176.870 -0.049 0.000 1.073 110 L CA 1.502 56.279 54.840 -0.105 0.000 0.748 110 L CB -0.505 41.438 42.059 -0.193 0.000 0.891 110 L HN 0.255 nan 8.230 nan 0.000 0.431 111 L N -0.509 120.729 121.223 0.025 0.000 2.093 111 L HA -0.165 4.212 4.340 0.062 0.000 0.208 111 L C 2.618 179.450 176.870 -0.063 0.000 1.085 111 L CA 1.462 56.321 54.840 0.031 0.000 0.755 111 L CB -1.291 40.873 42.059 0.174 0.000 0.904 111 L HN 0.360 nan 8.230 nan 0.000 0.435 112 K N 0.134 120.561 120.400 0.045 0.000 2.032 112 K HA -0.169 4.188 4.320 0.062 0.000 0.209 112 K C 1.784 178.330 176.600 -0.090 0.000 1.048 112 K CA 1.165 57.480 56.287 0.048 0.000 0.927 112 K CB -0.351 32.194 32.500 0.076 0.000 0.712 112 K HN 0.382 nan 8.250 nan 0.000 0.441 113 N N 1.194 119.833 118.700 -0.102 0.000 2.120 113 N HA -0.135 4.642 4.740 0.062 0.000 0.188 113 N C 1.714 177.091 175.510 -0.222 0.000 1.024 113 N CA 1.085 54.053 53.050 -0.137 0.000 0.852 113 N CB -0.200 38.220 38.487 -0.111 0.000 1.003 113 N HN 0.385 nan 8.380 nan 0.000 0.424 114 E N 0.706 120.753 120.200 -0.256 0.000 2.106 114 E HA -0.049 4.338 4.350 0.062 0.000 0.192 114 E C 1.932 178.016 176.600 -0.861 0.000 0.984 114 E CA 0.952 57.131 56.400 -0.367 0.000 0.806 114 E CB -0.081 29.510 29.700 -0.181 0.000 0.750 114 E HN 0.350 nan 8.360 nan 0.000 0.458 115 A N 1.473 123.712 122.820 -0.967 0.000 1.940 115 A HA -0.160 4.197 4.320 0.062 0.000 0.219 115 A C 2.364 179.501 177.584 -0.745 0.000 1.176 115 A CA 1.764 53.001 52.037 -1.334 0.000 0.631 115 A CB -0.585 17.938 19.000 -0.797 0.000 0.814 115 A HN 0.303 nan 8.150 nan 0.000 0.446 116 A N -0.611 121.960 122.820 -0.415 0.000 1.873 116 A HA 0.038 4.395 4.320 0.062 0.000 0.215 116 A C 2.116 179.560 177.584 -0.232 0.000 1.186 116 A CA 1.612 53.508 52.037 -0.234 0.000 0.616 116 A CB -0.634 18.281 19.000 -0.141 0.000 0.823 116 A HN 0.679 nan 8.150 nan 0.000 0.442 117 L N 0.071 121.130 121.223 -0.272 0.000 2.012 117 L HA -0.046 4.331 4.340 0.062 0.000 0.210 117 L C 2.141 178.908 176.870 -0.171 0.000 1.073 117 L CA 2.431 57.155 54.840 -0.194 0.000 0.748 117 L CB -0.814 41.127 42.059 -0.198 0.000 0.891 117 L HN 0.285 nan 8.230 nan 0.000 0.431 118 G N -2.138 106.467 108.800 -0.323 0.000 3.042 118 G HA2 -0.033 3.964 3.960 0.062 0.000 0.212 118 G HA3 -0.033 3.964 3.960 0.062 0.000 0.212 118 G C 0.561 175.484 174.900 0.039 0.000 1.166 118 G CA 0.192 45.233 45.100 -0.099 0.000 0.767 118 G HN 0.352 nan 8.290 nan 0.000 0.546 119 R N -0.706 119.737 120.500 -0.095 0.000 3.422 119 R HA -0.177 4.200 4.340 0.062 0.000 0.267 119 R C -0.548 175.874 176.300 0.202 0.000 1.074 119 R CA -0.461 55.661 56.100 0.037 0.000 0.718 119 R CB -2.815 27.538 30.300 0.089 0.000 1.157 119 R HN 0.148 nan 8.270 nan 0.000 0.440 120 F N 0.721 120.669 119.950 -0.004 0.000 2.563 120 F HA 0.288 4.838 4.527 0.037 0.000 0.363 120 F C 1.461 177.296 175.800 0.058 0.000 1.123 120 F CA 0.154 58.160 58.000 0.009 0.000 1.307 120 F CB 0.368 39.328 39.000 -0.067 0.000 1.115 120 F HN -0.002 nan 8.300 nan 0.000 0.592 121 R N 1.930 122.583 120.500 0.256 0.000 2.744 121 R HA 0.361 4.738 4.340 0.062 0.000 0.279 121 R C -0.340 176.043 176.300 0.139 0.000 0.977 121 R CA -1.207 54.998 56.100 0.174 0.000 0.906 121 R CB 2.301 32.676 30.300 0.124 0.000 1.197 121 R HN 0.630 nan 8.270 nan 0.000 0.463 122 R N 0.004 120.576 120.500 0.120 0.000 2.585 122 R HA 0.132 4.509 4.340 0.062 0.000 0.275 122 R C 1.004 177.341 176.300 0.062 0.000 1.018 122 R CA 1.442 57.594 56.100 0.088 0.000 1.072 122 R CB 0.153 30.490 30.300 0.062 0.000 0.953 122 R HN 0.989 nan 8.270 nan 0.000 0.419 123 G N 1.675 110.505 108.800 0.050 0.000 2.195 123 G HA2 -0.292 3.705 3.960 0.062 0.000 0.246 123 G HA3 -0.292 3.705 3.960 0.062 0.000 0.246 123 G C 0.091 175.013 174.900 0.036 0.000 0.984 123 G CA -0.050 45.073 45.100 0.038 0.000 0.633 123 G HN 0.624 nan 8.290 nan 0.000 0.525 124 E N 0.457 120.681 120.200 0.039 0.000 2.408 124 E HA 0.379 4.766 4.350 0.062 0.000 0.259 124 E C 0.544 177.154 176.600 0.017 0.000 1.110 124 E CA -0.206 56.214 56.400 0.033 0.000 0.929 124 E CB 0.489 30.210 29.700 0.035 0.000 0.971 124 E HN 0.318 nan 8.360 nan 0.000 0.438 125 R N 0.695 121.217 120.500 0.038 0.000 2.265 125 R HA 0.470 4.847 4.340 0.062 0.000 0.319 125 R C -0.770 175.562 176.300 0.054 0.000 1.006 125 R CA -0.396 55.737 56.100 0.055 0.000 0.880 125 R CB 1.444 31.805 30.300 0.103 0.000 1.077 125 R HN 0.409 nan 8.270 nan 0.000 0.454 126 A N 2.905 125.722 122.820 -0.005 0.000 2.365 126 A HA 0.609 4.966 4.320 0.062 0.000 0.318 126 A C -0.762 176.782 177.584 -0.067 0.000 1.091 126 A CA -0.658 51.345 52.037 -0.056 0.000 0.763 126 A CB 1.637 20.538 19.000 -0.165 0.000 1.248 126 A HN 0.450 nan 8.150 nan 0.000 0.442 127 V N 1.848 121.659 119.914 -0.171 0.000 2.495 127 V HA 0.468 4.625 4.120 0.062 0.000 0.298 127 V C -1.059 174.955 176.094 -0.133 0.000 1.031 127 V CA -0.274 61.885 62.300 -0.235 0.000 0.871 127 V CB 1.316 32.791 31.823 -0.579 0.000 0.988 127 V HN 0.775 nan 8.190 nan 0.000 0.432 128 F N 5.767 125.604 119.950 -0.188 0.000 2.403 128 F HA 0.604 5.165 4.527 0.057 0.000 0.355 128 F C 0.017 175.733 175.800 -0.141 0.000 1.119 128 F CA -0.653 57.259 58.000 -0.147 0.000 1.007 128 F CB 0.952 39.888 39.000 -0.108 0.000 1.194 128 F HN 0.362 nan 8.300 nan 0.000 0.443 129 I N 6.481 126.716 120.570 -0.559 0.000 2.347 129 I HA 0.357 4.564 4.170 0.062 0.000 0.294 129 I C 0.676 176.526 176.117 -0.446 0.000 1.090 129 I CA 0.001 61.054 61.300 -0.411 0.000 1.314 129 I CB 0.240 38.019 38.000 -0.367 0.000 1.423 129 I HN 0.931 nan 8.210 nan 0.000 0.503 130 G N 4.261 112.970 108.800 -0.152 0.000 2.797 130 G HA2 -0.137 3.860 3.960 0.062 0.000 0.192 130 G HA3 -0.137 3.860 3.960 0.062 0.000 0.192 130 G C 0.688 175.689 174.900 0.167 0.000 1.101 130 G CA -0.274 44.800 45.100 -0.044 0.000 0.930 130 G HN 0.870 nan 8.290 nan 0.000 0.512 131 G N 0.223 109.141 108.800 0.197 0.000 2.422 131 G HA2 0.428 4.425 3.960 0.062 0.000 0.218 131 G HA3 0.428 4.425 3.960 0.062 0.000 0.218 131 G C 1.782 176.713 174.900 0.051 0.000 1.146 131 G CA 1.832 47.035 45.100 0.172 0.000 0.769 131 G HN 2.365 nan 8.290 nan 0.000 0.547 132 G N 0.218 109.032 108.800 0.022 0.000 2.749 132 G HA2 -0.183 3.814 3.960 0.062 0.000 0.242 132 G HA3 -0.183 3.814 3.960 0.062 0.000 0.242 132 G C -0.758 174.107 174.900 -0.059 0.000 1.364 132 G CA 0.228 45.317 45.100 -0.019 0.000 0.888 132 G HN 0.298 nan 8.290 nan 0.000 0.566 133 P HA 0.072 nan 4.420 nan 0.000 0.221 133 P C 0.811 178.022 177.300 -0.148 0.000 1.150 133 P CA 1.114 64.155 63.100 -0.097 0.000 0.800 133 P CB 0.224 31.872 31.700 -0.086 0.000 0.787 134 L N 2.270 123.377 121.223 -0.192 0.000 2.384 134 L HA 0.441 4.818 4.340 0.062 0.000 0.261 134 L C -2.498 174.204 176.870 -0.281 0.000 1.024 134 L CA -2.402 52.269 54.840 -0.282 0.000 0.899 134 L CB 1.469 43.271 42.059 -0.430 0.000 1.243 134 L HN -0.228 nan 8.230 nan 0.000 0.449 135 P HA 0.027 nan 4.420 nan 0.000 0.220 135 P C 0.765 177.854 177.300 -0.352 0.000 1.806 135 P CA -0.226 62.707 63.100 -0.279 0.000 0.976 135 P CB 0.526 32.104 31.700 -0.203 0.000 1.952 136 L N 2.217 123.203 121.223 -0.395 0.000 2.056 136 L HA -0.095 4.282 4.340 0.062 0.000 0.207 136 L C 2.042 178.710 176.870 -0.337 0.000 1.078 136 L CA 2.294 56.925 54.840 -0.349 0.000 0.749 136 L CB -1.410 40.422 42.059 -0.379 0.000 0.901 136 L HN 0.040 nan 8.230 nan 0.000 0.433 137 T N -0.483 113.760 114.554 -0.520 0.000 2.708 137 T HA -0.097 4.290 4.350 0.062 0.000 0.266 137 T C 1.725 176.193 174.700 -0.386 0.000 1.037 137 T CA 1.254 63.083 62.100 -0.453 0.000 1.146 137 T CB -0.961 67.520 68.868 -0.645 0.000 0.865 137 T HN 0.584 nan 8.240 nan 0.000 0.435 138 G N 1.457 109.924 108.800 -0.554 0.000 2.476 138 G HA2 -0.198 3.799 3.960 0.062 0.000 0.218 138 G HA3 -0.198 3.799 3.960 0.062 0.000 0.218 138 G C 1.530 176.358 174.900 -0.120 0.000 1.164 138 G CA 0.780 45.708 45.100 -0.286 0.000 0.768 138 G HN 0.492 nan 8.290 nan 0.000 0.560 139 I N 0.434 120.932 120.570 -0.120 0.000 2.118 139 I HA -0.216 3.991 4.170 0.062 0.000 0.241 139 I C 2.781 178.981 176.117 0.139 0.000 1.070 139 I CA 0.988 62.285 61.300 -0.006 0.000 1.327 139 I CB -0.268 37.684 38.000 -0.080 0.000 1.034 139 I HN 0.136 nan 8.210 nan 0.000 0.405 140 L N -0.069 121.236 121.223 0.138 0.000 2.083 140 L HA -0.226 4.151 4.340 0.062 0.000 0.209 140 L C 2.547 179.603 176.870 0.310 0.000 1.083 140 L CA 1.213 56.211 54.840 0.264 0.000 0.752 140 L CB -0.558 41.649 42.059 0.247 0.000 0.899 140 L HN 0.289 nan 8.230 nan 0.000 0.433 141 L N -0.878 120.469 121.223 0.207 0.000 2.079 141 L HA -0.261 4.116 4.340 0.062 0.000 0.210 141 L C 2.832 179.810 176.870 0.180 0.000 1.081 141 L CA 1.556 56.512 54.840 0.194 0.000 0.752 141 L CB -0.463 41.598 42.059 0.004 0.000 0.896 141 L HN 0.301 nan 8.230 nan 0.000 0.433 142 S N -1.134 114.649 115.700 0.139 0.000 2.336 142 S HA -0.227 4.280 4.470 0.062 0.000 0.216 142 S C 2.069 176.756 174.600 0.144 0.000 1.032 142 S CA 1.104 59.379 58.200 0.124 0.000 0.973 142 S CB -0.233 63.028 63.200 0.102 0.000 0.888 142 S HN 0.572 nan 8.310 nan 0.000 0.455 143 H N 0.237 119.372 119.070 0.109 0.000 2.353 143 H HA 0.071 4.666 4.556 0.064 0.000 0.300 143 H C 1.724 177.044 175.328 -0.014 0.000 1.090 143 H CA 2.137 58.236 56.048 0.085 0.000 1.327 143 H CB -0.165 29.732 29.762 0.225 0.000 1.383 143 H HN 0.275 nan 8.280 nan 0.000 0.508 144 V N -0.944 118.959 119.914 -0.020 0.000 2.436 144 V HA -0.099 4.058 4.120 0.062 0.000 0.240 144 V C 1.255 177.083 176.094 -0.443 0.000 1.040 144 V CA 1.184 63.295 62.300 -0.315 0.000 1.052 144 V CB -0.423 31.165 31.823 -0.392 0.000 0.707 144 V HN 0.391 nan 8.190 nan 0.000 0.469 145 Y N 0.919 121.255 120.300 0.060 0.000 2.466 145 Y HA 0.453 5.033 4.550 0.051 0.000 0.272 145 Y C 1.908 177.832 175.900 0.041 0.000 1.169 145 Y CA 0.304 58.449 58.100 0.076 0.000 1.285 145 Y CB -0.310 38.244 38.460 0.157 0.000 1.078 145 Y HN 0.335 nan 8.280 nan 0.000 0.523 146 G N 1.083 109.933 108.800 0.083 0.000 2.321 146 G HA2 -0.345 3.652 3.960 0.062 0.000 0.287 146 G HA3 -0.345 3.652 3.960 0.062 0.000 0.287 146 G C 0.112 175.051 174.900 0.066 0.000 1.018 146 G CA 0.277 45.408 45.100 0.053 0.000 0.855 146 G HN 0.314 nan 8.290 nan 0.000 0.507 147 M N -0.926 118.718 119.600 0.074 0.000 2.359 147 M HA 0.446 4.963 4.480 0.062 0.000 0.322 147 M C 0.987 177.300 176.300 0.022 0.000 1.166 147 M CA -0.429 54.886 55.300 0.026 0.000 1.067 147 M CB 1.039 33.612 32.600 -0.045 0.000 1.523 147 M HN 0.119 nan 8.290 nan 0.000 0.467 148 R N 1.055 121.563 120.500 0.014 0.000 2.202 148 R HA 0.494 4.871 4.340 0.062 0.000 0.334 148 R C -1.340 174.966 176.300 0.009 0.000 1.036 148 R CA -0.465 55.646 56.100 0.018 0.000 0.878 148 R CB 0.445 30.760 30.300 0.025 0.000 1.067 148 R HN 0.399 nan 8.270 nan 0.000 0.457 149 V N 3.470 123.388 119.914 0.006 0.000 2.459 149 V HA 0.278 4.435 4.120 0.062 0.000 0.295 149 V C -0.129 175.963 176.094 -0.003 0.000 1.029 149 V CA -0.993 61.303 62.300 -0.006 0.000 0.874 149 V CB 1.818 33.632 31.823 -0.014 0.000 0.985 149 V HN 0.726 nan 8.190 nan 0.000 0.438 150 N N 2.775 121.470 118.700 -0.009 0.000 2.392 150 N HA 0.516 5.293 4.740 0.062 0.000 0.283 150 N C -0.988 174.520 175.510 -0.004 0.000 1.003 150 N CA -0.264 52.779 53.050 -0.013 0.000 0.892 150 N CB 2.457 40.932 38.487 -0.021 0.000 1.193 150 N HN 0.386 nan 8.380 nan 0.000 0.487 151 V N 2.458 122.376 119.914 0.007 0.000 2.427 151 V HA 0.360 4.517 4.120 0.062 0.000 0.286 151 V C 0.199 176.305 176.094 0.020 0.000 1.034 151 V CA -0.737 61.593 62.300 0.051 0.000 0.893 151 V CB 1.862 33.700 31.823 0.026 0.000 0.982 151 V HN 0.283 nan 8.190 nan 0.000 0.452 152 V N 3.848 123.775 119.914 0.021 0.000 2.398 152 V HA 0.609 4.766 4.120 0.062 0.000 0.286 152 V C -0.335 175.756 176.094 -0.006 0.000 1.026 152 V CA -0.508 61.780 62.300 -0.019 0.000 0.868 152 V CB 1.577 33.363 31.823 -0.062 0.000 0.982 152 V HN 0.946 nan 8.190 nan 0.000 0.443 153 E N 3.380 123.573 120.200 -0.012 0.000 2.246 153 E HA 0.439 4.826 4.350 0.062 0.000 0.266 153 E C -0.004 176.585 176.600 -0.017 0.000 0.880 153 E CA -0.632 55.761 56.400 -0.011 0.000 0.762 153 E CB 1.860 31.554 29.700 -0.009 0.000 1.180 153 E HN 0.443 nan 8.360 nan 0.000 0.416 154 I N 2.585 123.145 120.570 -0.018 0.000 2.286 154 I HA 0.004 4.211 4.170 0.062 0.000 0.245 154 I C 0.242 176.351 176.117 -0.013 0.000 1.104 154 I CA 1.044 62.334 61.300 -0.016 0.000 1.397 154 I CB 0.192 38.183 38.000 -0.015 0.000 1.072 154 I HN 0.469 nan 8.210 nan 0.000 0.417 155 E N 1.553 121.745 120.200 -0.013 0.000 2.223 155 E HA 0.107 4.494 4.350 0.062 0.000 0.282 155 E C -1.723 174.867 176.600 -0.016 0.000 1.046 155 E CA -1.716 54.676 56.400 -0.013 0.000 0.857 155 E CB 0.665 30.357 29.700 -0.013 0.000 1.055 155 E HN 0.184 nan 8.360 nan 0.000 0.409 156 P HA -0.157 nan 4.420 nan 0.000 0.215 156 P C 0.568 177.856 177.300 -0.020 0.000 1.153 156 P CA 1.152 64.242 63.100 -0.017 0.000 0.853 156 P CB 0.408 32.099 31.700 -0.014 0.000 0.788 157 D N -1.316 119.072 120.400 -0.020 0.000 2.183 157 D HA -0.078 4.599 4.640 0.062 0.000 0.203 157 D C 1.893 178.176 176.300 -0.029 0.000 0.969 157 D CA 0.774 54.760 54.000 -0.023 0.000 0.842 157 D CB -0.496 40.291 40.800 -0.021 0.000 0.957 157 D HN 0.068 nan 8.370 nan 0.000 0.484 158 I N 1.283 121.837 120.570 -0.028 0.000 2.202 158 I HA -0.137 4.070 4.170 0.062 0.000 0.242 158 I C 2.472 178.566 176.117 -0.038 0.000 1.091 158 I CA 0.575 61.855 61.300 -0.034 0.000 1.368 158 I CB -1.396 36.587 38.000 -0.028 0.000 1.058 158 I HN -0.118 nan 8.210 nan 0.000 0.410 159 A N 0.517 123.319 122.820 -0.031 0.000 1.917 159 A HA -0.266 4.091 4.320 0.062 0.000 0.219 159 A C 2.305 179.866 177.584 -0.038 0.000 1.182 159 A CA 2.170 54.188 52.037 -0.032 0.000 0.633 159 A CB -0.627 18.358 19.000 -0.025 0.000 0.819 159 A HN 0.392 nan 8.150 nan 0.000 0.448 160 E N -0.140 120.039 120.200 -0.035 0.000 2.106 160 E HA -0.088 4.299 4.350 0.062 0.000 0.192 160 E C 1.846 178.418 176.600 -0.046 0.000 0.984 160 E CA 0.858 57.236 56.400 -0.036 0.000 0.806 160 E CB -0.384 29.298 29.700 -0.030 0.000 0.750 160 E HN 0.560 nan 8.360 nan 0.000 0.458 161 L N 0.352 121.545 121.223 -0.050 0.000 2.012 161 L HA -0.228 4.149 4.340 0.062 0.000 0.210 161 L C 2.365 179.188 176.870 -0.078 0.000 1.073 161 L CA 1.982 56.785 54.840 -0.062 0.000 0.748 161 L CB -0.598 41.423 42.059 -0.063 0.000 0.891 161 L HN 0.334 nan 8.230 nan 0.000 0.431 162 S N -0.496 115.157 115.700 -0.079 0.000 2.400 162 S HA -0.233 4.274 4.470 0.062 0.000 0.232 162 S C 1.947 176.492 174.600 -0.092 0.000 1.025 162 S CA 0.974 59.116 58.200 -0.097 0.000 0.993 162 S CB -0.513 62.633 63.200 -0.089 0.000 0.808 162 S HN 0.460 nan 8.310 nan 0.000 0.478 163 R N 1.442 121.901 120.500 -0.069 0.000 2.096 163 R HA 0.030 4.407 4.340 0.062 0.000 0.235 163 R C 2.499 178.759 176.300 -0.066 0.000 1.127 163 R CA 1.525 57.589 56.100 -0.060 0.000 0.968 163 R CB -0.289 29.984 30.300 -0.044 0.000 0.861 163 R HN 0.518 nan 8.270 nan 0.000 0.440 164 K N 0.283 120.641 120.400 -0.070 0.000 2.103 164 K HA -0.049 4.308 4.320 0.062 0.000 0.204 164 K C 2.127 178.669 176.600 -0.096 0.000 1.052 164 K CA 1.059 57.303 56.287 -0.072 0.000 0.945 164 K CB -0.074 32.386 32.500 -0.065 0.000 0.722 164 K HN -0.025 nan 8.250 nan 0.000 0.443 165 V N 2.028 121.869 119.914 -0.121 0.000 2.255 165 V HA -0.274 3.883 4.120 0.062 0.000 0.247 165 V C 2.223 178.210 176.094 -0.178 0.000 1.051 165 V CA 1.743 63.943 62.300 -0.167 0.000 1.018 165 V CB -0.393 31.312 31.823 -0.198 0.000 0.641 165 V HN 0.254 nan 8.190 nan 0.000 0.445 166 I N -0.207 120.276 120.570 -0.145 0.000 2.208 166 I HA -0.281 3.926 4.170 0.062 0.000 0.245 166 I C 2.551 178.616 176.117 -0.087 0.000 1.097 166 I CA 1.802 63.030 61.300 -0.121 0.000 1.363 166 I CB -0.378 37.571 38.000 -0.084 0.000 1.051 166 I HN 0.401 nan 8.210 nan 0.000 0.413 167 E N 0.473 120.630 120.200 -0.071 0.000 2.051 167 E HA -0.174 4.213 4.350 0.062 0.000 0.192 167 E C 2.328 178.897 176.600 -0.052 0.000 0.991 167 E CA 1.218 57.590 56.400 -0.047 0.000 0.799 167 E CB -0.434 29.241 29.700 -0.041 0.000 0.748 167 E HN 0.603 nan 8.360 nan 0.000 0.449 168 G N 1.144 109.894 108.800 -0.083 0.000 2.442 168 G HA2 -0.234 3.763 3.960 0.062 0.000 0.219 168 G HA3 -0.234 3.763 3.960 0.062 0.000 0.219 168 G C 1.517 176.357 174.900 -0.100 0.000 1.141 168 G CA 0.541 45.588 45.100 -0.089 0.000 0.763 168 G HN 0.098 nan 8.290 nan 0.000 0.554 169 L N 0.183 121.311 121.223 -0.159 0.000 2.418 169 L HA 0.230 4.607 4.340 0.062 0.000 0.218 169 L C 2.056 178.969 176.870 0.072 0.000 1.125 169 L CA 0.429 55.149 54.840 -0.201 0.000 0.835 169 L CB -0.161 41.599 42.059 -0.499 0.000 0.953 169 L HN 0.349 nan 8.230 nan 0.000 0.454 170 G N 0.796 109.622 108.800 0.044 0.000 2.221 170 G HA2 -0.245 3.752 3.960 0.062 0.000 0.265 170 G HA3 -0.245 3.752 3.960 0.062 0.000 0.265 170 G C 0.095 175.075 174.900 0.134 0.000 1.041 170 G CA 0.113 45.264 45.100 0.085 0.000 0.807 170 G HN 0.117 nan 8.290 nan 0.000 0.502 171 V N 1.220 121.207 119.914 0.122 0.000 2.455 171 V HA 0.309 4.466 4.120 0.062 0.000 0.273 171 V C 0.445 176.596 176.094 0.094 0.000 1.045 171 V CA -0.586 61.808 62.300 0.158 0.000 0.976 171 V CB 1.235 33.147 31.823 0.149 0.000 0.993 171 V HN 0.341 nan 8.190 nan 0.000 0.475 172 D N 3.288 123.748 120.400 0.099 0.000 2.340 172 D HA 0.464 5.141 4.640 0.062 0.000 0.251 172 D C 1.173 177.508 176.300 0.058 0.000 1.080 172 D CA 0.704 54.741 54.000 0.062 0.000 0.971 172 D CB 1.493 42.325 40.800 0.053 0.000 1.137 172 D HN 0.835 nan 8.370 nan 0.000 0.475 173 G N -0.607 108.216 108.800 0.038 0.000 2.153 173 G HA2 -0.207 3.790 3.960 0.062 0.000 0.252 173 G HA3 -0.207 3.790 3.960 0.062 0.000 0.252 173 G C -0.144 174.771 174.900 0.025 0.000 0.994 173 G CA 0.185 45.304 45.100 0.032 0.000 0.698 173 G HN 0.389 nan 8.290 nan 0.000 0.521 174 V N 1.016 120.940 119.914 0.018 0.000 2.409 174 V HA 0.422 4.579 4.120 0.062 0.000 0.290 174 V C 0.224 176.313 176.094 -0.009 0.000 1.017 174 V CA -1.013 61.287 62.300 0.000 0.000 0.841 174 V CB 1.601 33.418 31.823 -0.010 0.000 1.003 174 V HN 0.432 nan 8.190 nan 0.000 0.426 175 N N 2.945 121.639 118.700 -0.008 0.000 2.456 175 N HA 0.664 5.441 4.740 0.062 0.000 0.296 175 N C -1.285 174.215 175.510 -0.017 0.000 1.102 175 N CA -0.440 52.603 53.050 -0.012 0.000 0.924 175 N CB 2.189 40.673 38.487 -0.005 0.000 1.186 175 N HN 0.399 nan 8.380 nan 0.000 0.492 176 V N 3.998 123.899 119.914 -0.021 0.000 2.417 176 V HA 0.442 4.599 4.120 0.062 0.000 0.291 176 V C 0.046 176.128 176.094 -0.019 0.000 1.024 176 V CA -0.672 61.616 62.300 -0.021 0.000 0.861 176 V CB 1.353 33.158 31.823 -0.030 0.000 0.985 176 V HN 0.534 nan 8.190 nan 0.000 0.436 177 I N 3.343 123.901 120.570 -0.019 0.000 2.339 177 I HA 0.310 4.517 4.170 0.062 0.000 0.290 177 I C 0.396 176.500 176.117 -0.022 0.000 0.994 177 I CA -0.236 61.052 61.300 -0.021 0.000 1.191 177 I CB 1.726 39.711 38.000 -0.025 0.000 1.343 177 I HN 0.516 nan 8.210 nan 0.000 0.458 178 T N 5.227 119.769 114.554 -0.020 0.000 2.779 178 T HA 0.552 4.939 4.350 0.062 0.000 0.296 178 T C 0.423 175.111 174.700 -0.020 0.000 0.938 178 T CA -0.247 61.841 62.100 -0.019 0.000 1.119 178 T CB 0.891 69.748 68.868 -0.018 0.000 0.891 178 T HN 1.007 nan 8.240 nan 0.000 0.526 179 G N 3.146 111.934 108.800 -0.021 0.000 2.337 179 G HA2 0.410 4.407 3.960 0.062 0.000 0.298 179 G HA3 0.410 4.407 3.960 0.062 0.000 0.298 179 G C -1.665 173.221 174.900 -0.023 0.000 1.335 179 G CA -0.827 44.261 45.100 -0.020 0.000 0.875 179 G HN 0.694 nan 8.290 nan 0.000 0.579 180 D N -1.302 119.087 120.400 -0.018 0.000 2.529 180 D HA 0.398 5.075 4.640 0.062 0.000 0.273 180 D C 1.521 177.806 176.300 -0.026 0.000 1.197 180 D CA 0.077 54.064 54.000 -0.021 0.000 1.070 180 D CB 0.457 41.252 40.800 -0.007 0.000 1.134 180 D HN 0.525 nan 8.370 nan 0.000 0.590 181 E N -0.858 119.324 120.200 -0.029 0.000 2.331 181 E HA -0.216 4.171 4.350 0.062 0.000 0.199 181 E C 1.394 178.017 176.600 0.038 0.000 1.008 181 E CA 1.089 57.471 56.400 -0.030 0.000 0.843 181 E CB -1.030 28.640 29.700 -0.050 0.000 0.761 181 E HN 0.479 nan 8.360 nan 0.000 0.507 182 T N 1.227 115.818 114.554 0.063 0.000 2.962 182 T HA -0.067 4.320 4.350 0.062 0.000 0.270 182 T C 1.835 176.477 174.700 -0.098 0.000 1.088 182 T CA 1.337 63.488 62.100 0.085 0.000 1.127 182 T CB -0.421 68.519 68.868 0.120 0.000 0.883 182 T HN 0.311 nan 8.240 nan 0.000 0.493 183 V N 1.587 121.460 119.914 -0.068 0.000 2.828 183 V HA -0.113 4.044 4.120 0.062 0.000 0.260 183 V C 2.064 178.102 176.094 -0.094 0.000 1.101 183 V CA 1.833 64.082 62.300 -0.084 0.000 1.123 183 V CB -1.394 30.396 31.823 -0.055 0.000 0.704 183 V HN 0.756 nan 8.190 nan 0.000 0.493 184 I N -1.841 118.679 120.570 -0.082 0.000 2.928 184 I HA -0.032 4.175 4.170 0.062 0.000 0.266 184 I C 2.124 178.265 176.117 0.040 0.000 1.234 184 I CA 1.758 63.073 61.300 0.024 0.000 1.483 184 I CB -0.786 37.253 38.000 0.065 0.000 1.097 184 I HN 0.267 nan 8.210 nan 0.000 0.455 185 D N 2.739 122.949 120.400 -0.317 0.000 2.192 185 D HA -0.230 4.447 4.640 0.062 0.000 0.189 185 D C 1.971 178.194 176.300 -0.129 0.000 1.007 185 D CA 2.232 55.959 54.000 -0.455 0.000 0.859 185 D CB -0.374 39.965 40.800 -0.768 0.000 0.936 185 D HN 0.496 nan 8.370 nan 0.000 0.447 186 G N -0.929 107.818 108.800 -0.089 0.000 3.284 186 G HA2 0.328 4.325 3.960 0.062 0.000 0.236 186 G HA3 0.328 4.325 3.960 0.062 0.000 0.236 186 G C 0.332 175.246 174.900 0.023 0.000 1.158 186 G CA -0.295 44.786 45.100 -0.031 0.000 0.774 186 G HN 0.225 nan 8.290 nan 0.000 0.545 187 L N 0.175 121.456 121.223 0.096 0.000 2.331 187 L HA 0.520 4.897 4.340 0.062 0.000 0.275 187 L C -0.344 176.625 176.870 0.166 0.000 1.022 187 L CA -0.860 54.086 54.840 0.177 0.000 0.812 187 L CB 2.092 44.312 42.059 0.268 0.000 1.257 187 L HN 0.020 nan 8.230 nan 0.000 0.435 188 E N 2.540 122.804 120.200 0.107 0.000 2.151 188 E HA 0.580 4.967 4.350 0.062 0.000 0.275 188 E C -1.478 175.167 176.600 0.074 0.000 0.936 188 E CA -0.424 55.946 56.400 -0.049 0.000 0.777 188 E CB 1.807 31.485 29.700 -0.037 0.000 1.108 188 E HN 0.367 nan 8.360 nan 0.000 0.401 189 F N -0.507 119.454 119.950 0.018 0.000 2.654 189 F HA 0.425 4.984 4.527 0.055 0.000 0.308 189 F C 0.054 175.869 175.800 0.025 0.000 1.108 189 F CA -0.989 57.019 58.000 0.013 0.000 0.957 189 F CB 1.112 40.115 39.000 0.006 0.000 1.309 189 F HN 0.167 nan 8.300 nan 0.000 0.446 190 D N 0.511 121.035 120.400 0.207 0.000 2.277 190 D HA 0.059 4.736 4.640 0.062 0.000 0.209 190 D C 0.042 176.466 176.300 0.206 0.000 0.970 190 D CA 1.282 55.368 54.000 0.144 0.000 0.874 190 D CB 1.592 42.452 40.800 0.099 0.000 0.982 190 D HN 0.326 nan 8.370 nan 0.000 0.504 191 V N 0.793 120.839 119.914 0.219 0.000 2.841 191 V HA 0.554 4.711 4.120 0.062 0.000 0.310 191 V C -1.882 174.283 176.094 0.118 0.000 1.090 191 V CA -0.923 61.477 62.300 0.168 0.000 0.930 191 V CB 2.648 34.514 31.823 0.071 0.000 1.014 191 V HN -0.089 nan 8.190 nan 0.000 0.425 192 L N 6.633 127.901 121.223 0.076 0.000 2.341 192 L HA 0.786 5.163 4.340 0.062 0.000 0.278 192 L C -0.555 176.260 176.870 -0.090 0.000 1.005 192 L CA -0.344 54.418 54.840 -0.130 0.000 0.818 192 L CB 1.756 43.748 42.059 -0.111 0.000 1.259 192 L HN 0.854 nan 8.230 nan 0.000 0.418 193 M N 4.961 124.469 119.600 -0.153 0.000 2.465 193 M HA 0.539 5.056 4.480 0.062 0.000 0.316 193 M C -1.236 174.822 176.300 -0.404 0.000 1.121 193 M CA -0.926 54.286 55.300 -0.146 0.000 0.934 193 M CB 2.310 34.937 32.600 0.046 0.000 1.692 193 M HN 0.259 nan 8.290 nan 0.000 0.444 194 V N 2.402 122.118 119.914 -0.329 0.000 2.334 194 V HA 0.501 4.658 4.120 0.062 0.000 0.281 194 V C 0.433 176.292 176.094 -0.392 0.000 1.016 194 V CA -0.978 61.071 62.300 -0.420 0.000 0.832 194 V CB 1.036 32.656 31.823 -0.338 0.000 0.999 194 V HN 1.004 nan 8.190 nan 0.000 0.439 195 A N 4.031 126.475 122.820 -0.626 0.000 2.547 195 A HA 0.448 4.805 4.320 0.062 0.000 0.233 195 A C 1.730 179.258 177.584 -0.093 0.000 1.067 195 A CA 0.603 52.452 52.037 -0.313 0.000 0.763 195 A CB 0.216 19.086 19.000 -0.216 0.000 1.007 195 A HN 1.418 nan 8.150 nan 0.000 0.506 196 A N 1.168 123.988 122.820 -0.001 0.000 1.978 196 A HA -0.048 4.309 4.320 0.062 0.000 0.220 196 A C 1.603 179.123 177.584 -0.107 0.000 1.170 196 A CA 1.750 53.776 52.037 -0.019 0.000 0.636 196 A CB -0.349 18.638 19.000 -0.021 0.000 0.810 196 A HN 0.720 nan 8.150 nan 0.000 0.448 197 L N -0.774 120.396 121.223 -0.089 0.000 2.591 197 L HA 0.276 4.654 4.340 0.062 0.000 0.228 197 L C 1.432 178.314 176.870 0.019 0.000 1.133 197 L CA 0.202 55.015 54.840 -0.046 0.000 0.880 197 L CB -1.189 40.858 42.059 -0.019 0.000 1.033 197 L HN 0.327 nan 8.230 nan 0.000 0.450 198 A N 0.453 123.250 122.820 -0.038 0.000 2.515 198 A HA 0.334 4.691 4.320 0.062 0.000 0.263 198 A C 0.326 177.895 177.584 -0.025 0.000 1.096 198 A CA 0.161 52.152 52.037 -0.076 0.000 0.769 198 A CB -0.172 18.712 19.000 -0.193 0.000 1.040 198 A HN 0.206 nan 8.150 nan 0.000 0.505 199 E N 2.320 122.518 120.200 -0.003 0.000 2.393 199 E HA 0.539 4.926 4.350 0.062 0.000 0.273 199 E C -2.777 173.822 176.600 -0.002 0.000 0.918 199 E CA -1.714 54.700 56.400 0.024 0.000 0.773 199 E CB 1.468 31.210 29.700 0.070 0.000 1.275 199 E HN 0.531 nan 8.360 nan 0.000 0.451 200 P HA 0.283 nan 4.420 nan 0.000 0.285 200 P C 0.471 177.781 177.300 0.017 0.000 1.259 200 P CA -0.495 62.616 63.100 0.019 0.000 0.794 200 P CB 1.149 32.859 31.700 0.017 0.000 0.940 201 K N 2.135 122.565 120.400 0.051 0.000 2.074 201 K HA -0.183 4.174 4.320 0.062 0.000 0.209 201 K C 1.888 178.588 176.600 0.167 0.000 1.048 201 K CA 1.478 57.824 56.287 0.098 0.000 0.926 201 K CB -0.289 32.323 32.500 0.186 0.000 0.713 201 K HN 0.497 nan 8.250 nan 0.000 0.444 202 R N 1.014 121.583 120.500 0.115 0.000 2.073 202 R HA -0.107 4.270 4.340 0.062 0.000 0.234 202 R C 2.486 178.849 176.300 0.106 0.000 1.134 202 R CA 1.499 57.666 56.100 0.113 0.000 0.952 202 R CB -0.115 30.218 30.300 0.055 0.000 0.850 202 R HN 0.107 nan 8.270 nan 0.000 0.433 203 R N 0.174 120.708 120.500 0.057 0.000 2.081 203 R HA -0.100 4.277 4.340 0.062 0.000 0.235 203 R C 2.083 178.398 176.300 0.026 0.000 1.131 203 R CA 1.613 57.737 56.100 0.039 0.000 0.960 203 R CB -0.223 30.090 30.300 0.021 0.000 0.856 203 R HN 0.155 nan 8.270 nan 0.000 0.436 204 V N 0.858 120.753 119.914 -0.030 0.000 2.255 204 V HA -0.261 3.896 4.120 0.062 0.000 0.247 204 V C 2.104 178.108 176.094 -0.149 0.000 1.051 204 V CA 1.959 64.174 62.300 -0.142 0.000 1.018 204 V CB -0.589 31.061 31.823 -0.288 0.000 0.641 204 V HN 0.239 nan 8.190 nan 0.000 0.445 205 F N -0.132 119.804 119.950 -0.022 0.000 2.186 205 F HA -0.076 4.487 4.527 0.059 0.000 0.299 205 F C 2.570 178.496 175.800 0.210 0.000 1.090 205 F CA 1.348 59.366 58.000 0.030 0.000 1.307 205 F CB -0.552 38.411 39.000 -0.061 0.000 1.019 205 F HN -0.055 nan 8.300 nan 0.000 0.489 206 R N 0.519 121.185 120.500 0.276 0.000 2.115 206 R HA -0.244 4.133 4.340 0.062 0.000 0.239 206 R C 1.928 178.300 176.300 0.119 0.000 1.133 206 R CA 2.285 58.478 56.100 0.155 0.000 0.935 206 R CB -0.961 29.380 30.300 0.068 0.000 0.853 206 R HN 0.403 nan 8.270 nan 0.000 0.433 207 N N 0.008 118.750 118.700 0.071 0.000 2.084 207 N HA -0.132 4.645 4.740 0.062 0.000 0.190 207 N C 1.974 177.505 175.510 0.034 0.000 1.030 207 N CA 1.127 54.175 53.050 -0.003 0.000 0.849 207 N CB -0.125 38.417 38.487 0.092 0.000 1.012 207 N HN 0.160 nan 8.380 nan 0.000 0.423 208 I N 0.657 121.330 120.570 0.172 0.000 2.151 208 I HA -0.365 3.842 4.170 0.062 0.000 0.243 208 I C 2.454 178.778 176.117 0.345 0.000 1.080 208 I CA 1.235 62.698 61.300 0.272 0.000 1.339 208 I CB -0.425 37.707 38.000 0.220 0.000 1.039 208 I HN 0.403 nan 8.210 nan 0.000 0.409 209 H N 1.736 120.994 119.070 0.313 0.000 2.387 209 H HA -0.142 4.452 4.556 0.063 0.000 0.299 209 H C 2.392 177.694 175.328 -0.044 0.000 1.099 209 H CA 1.674 57.791 56.048 0.114 0.000 1.315 209 H CB 0.098 29.844 29.762 -0.026 0.000 1.380 209 H HN 0.286 nan 8.280 nan 0.000 0.513 210 R N -0.661 119.801 120.500 -0.062 0.000 2.105 210 R HA -0.171 4.206 4.340 0.062 0.000 0.239 210 R C 1.189 177.329 176.300 -0.268 0.000 1.135 210 R CA 1.652 57.558 56.100 -0.324 0.000 0.967 210 R CB -0.051 29.766 30.300 -0.804 0.000 0.861 210 R HN 0.402 nan 8.270 nan 0.000 0.442 211 Y N -1.102 119.260 120.300 0.103 0.000 2.481 211 Y HA 0.189 4.775 4.550 0.060 0.000 0.247 211 Y C 0.565 176.528 175.900 0.106 0.000 1.151 211 Y CA -0.966 57.195 58.100 0.102 0.000 1.238 211 Y CB 0.330 38.871 38.460 0.134 0.000 1.179 211 Y HN -0.187 nan 8.280 nan 0.000 0.524 212 V N -1.585 118.453 119.914 0.208 0.000 2.975 212 V HA 0.708 4.865 4.120 0.062 0.000 0.318 212 V C -0.332 175.784 176.094 0.036 0.000 1.077 212 V CA -1.081 61.310 62.300 0.152 0.000 1.000 212 V CB 1.788 33.771 31.823 0.266 0.000 1.066 212 V HN 0.124 nan 8.190 nan 0.000 0.452 213 D N 0.047 120.459 120.400 0.020 0.000 2.549 213 D HA 0.374 5.051 4.640 0.062 0.000 0.270 213 D C 1.097 177.426 176.300 0.049 0.000 1.181 213 D CA 0.177 54.178 54.000 0.001 0.000 1.070 213 D CB 0.870 41.663 40.800 -0.012 0.000 1.154 213 D HN 0.775 nan 8.370 nan 0.000 0.602 214 T N -3.449 111.127 114.554 0.037 0.000 3.118 214 T HA -0.022 4.365 4.350 0.062 0.000 0.260 214 T C 0.675 175.467 174.700 0.153 0.000 1.139 214 T CA 0.321 62.472 62.100 0.084 0.000 1.085 214 T CB -0.228 68.650 68.868 0.017 0.000 0.934 214 T HN 0.438 nan 8.240 nan 0.000 0.518 215 E N 1.178 121.460 120.200 0.137 0.000 2.481 215 E HA 0.112 4.499 4.350 0.062 0.000 0.198 215 E C 0.104 176.904 176.600 0.334 0.000 1.027 215 E CA 0.040 56.532 56.400 0.153 0.000 0.900 215 E CB 0.028 29.761 29.700 0.055 0.000 0.993 215 E HN 0.382 nan 8.360 nan 0.000 0.482 216 T N 2.699 117.446 114.554 0.322 0.000 2.761 216 T HA 0.251 4.638 4.350 0.062 0.000 0.296 216 T C 0.222 175.075 174.700 0.255 0.000 0.934 216 T CA -0.396 61.862 62.100 0.262 0.000 1.091 216 T CB 0.502 69.475 68.868 0.174 0.000 0.896 216 T HN -0.085 nan 8.240 nan 0.000 0.515 217 R N 3.016 123.628 120.500 0.186 0.000 2.370 217 R HA 0.372 4.749 4.340 0.062 0.000 0.309 217 R C -0.281 175.986 176.300 -0.054 0.000 1.059 217 R CA 0.167 56.198 56.100 -0.115 0.000 0.981 217 R CB -0.106 30.230 30.300 0.059 0.000 0.972 217 R HN 0.570 nan 8.270 nan 0.000 0.437 218 I N 4.454 124.916 120.570 -0.180 0.000 2.436 218 I HA 0.366 4.573 4.170 0.062 0.000 0.289 218 I C -0.338 175.745 176.117 -0.057 0.000 1.010 218 I CA -0.504 60.772 61.300 -0.039 0.000 1.098 218 I CB 1.497 39.505 38.000 0.013 0.000 1.266 218 I HN 0.419 nan 8.210 nan 0.000 0.434 219 I N 6.966 127.534 120.570 -0.003 0.000 2.406 219 I HA 0.338 4.545 4.170 0.062 0.000 0.290 219 I C -0.860 175.276 176.117 0.032 0.000 0.999 219 I CA -0.769 60.515 61.300 -0.027 0.000 1.124 219 I CB 1.286 39.290 38.000 0.008 0.000 1.289 219 I HN 0.472 nan 8.210 nan 0.000 0.441 220 Y N 4.353 124.643 120.300 -0.017 0.000 2.509 220 Y HA 0.784 5.371 4.550 0.062 0.000 0.341 220 Y C -0.694 175.198 175.900 -0.014 0.000 1.038 220 Y CA -1.311 56.789 58.100 0.000 0.000 1.089 220 Y CB 1.018 39.575 38.460 0.161 0.000 1.241 220 Y HN 0.366 nan 8.280 nan 0.000 0.468 221 R N 1.727 122.308 120.500 0.135 0.000 2.460 221 R HA 0.649 5.026 4.340 0.062 0.000 0.303 221 R C -0.636 175.710 176.300 0.076 0.000 0.968 221 R CA -0.660 55.432 56.100 -0.013 0.000 0.889 221 R CB 1.980 32.257 30.300 -0.039 0.000 1.123 221 R HN 0.962 nan 8.270 nan 0.000 0.455 222 T N 0.897 115.396 114.554 -0.092 0.000 2.618 222 T HA 0.555 4.942 4.350 0.062 0.000 0.293 222 T C -1.871 172.615 174.700 -0.357 0.000 1.093 222 T CA -0.575 61.536 62.100 0.017 0.000 1.061 222 T CB 0.876 69.904 68.868 0.266 0.000 1.498 222 T HN 0.391 nan 8.240 nan 0.000 0.494 223 Y N 0.762 121.101 120.300 0.066 0.000 2.421 223 Y HA 0.583 5.171 4.550 0.064 0.000 0.339 223 Y C 0.458 176.320 175.900 -0.064 0.000 0.996 223 Y CA -0.697 57.402 58.100 -0.001 0.000 1.046 223 Y CB 2.367 40.838 38.460 0.019 0.000 1.226 223 Y HN 0.797 nan 8.280 nan 0.000 0.445 224 T N -0.963 113.562 114.554 -0.047 0.000 2.887 224 T HA 0.815 5.202 4.350 0.062 0.000 0.292 224 T C 0.507 174.843 174.700 -0.606 0.000 1.087 224 T CA -0.306 61.624 62.100 -0.284 0.000 1.009 224 T CB 1.624 70.352 68.868 -0.233 0.000 1.203 224 T HN 1.364 nan 8.240 nan 0.000 0.518 225 G N 1.254 109.373 108.800 -1.135 0.000 2.574 225 G HA2 -0.302 3.695 3.960 0.062 0.000 0.282 225 G HA3 -0.302 3.695 3.960 0.062 0.000 0.282 225 G C 0.727 175.371 174.900 -0.427 0.000 1.257 225 G CA 0.712 45.142 45.100 -1.117 0.000 0.956 225 G HN 1.068 nan 8.290 nan 0.000 0.560 226 M N 0.444 119.882 119.600 -0.269 0.000 2.374 226 M HA 0.132 4.649 4.480 0.062 0.000 0.264 226 M C 2.454 178.675 176.300 -0.132 0.000 1.067 226 M CA 1.889 57.083 55.300 -0.177 0.000 1.103 226 M CB -0.383 32.117 32.600 -0.166 0.000 1.402 226 M HN 0.526 nan 8.290 nan 0.000 0.444 227 R N -0.649 119.797 120.500 -0.090 0.000 2.241 227 R HA -0.012 4.365 4.340 0.062 0.000 0.224 227 R C 1.948 178.257 176.300 0.014 0.000 1.101 227 R CA 0.921 57.026 56.100 0.009 0.000 0.995 227 R CB -0.588 29.776 30.300 0.107 0.000 0.870 227 R HN 0.461 nan 8.270 nan 0.000 0.463 228 A N 1.037 123.827 122.820 -0.050 0.000 2.131 228 A HA -0.148 4.209 4.320 0.062 0.000 0.220 228 A C 1.986 179.481 177.584 -0.149 0.000 1.158 228 A CA 0.848 52.843 52.037 -0.070 0.000 0.665 228 A CB -0.504 18.446 19.000 -0.083 0.000 0.795 228 A HN 0.376 nan 8.150 nan 0.000 0.460 229 I N -0.653 119.822 120.570 -0.159 0.000 2.567 229 I HA -0.200 4.007 4.170 0.062 0.000 0.257 229 I C 1.824 177.801 176.117 -0.234 0.000 1.184 229 I CA 0.944 62.139 61.300 -0.174 0.000 1.451 229 I CB 0.017 37.923 38.000 -0.155 0.000 1.089 229 I HN 0.355 nan 8.210 nan 0.000 0.441 230 L N -0.830 120.185 121.223 -0.347 0.000 2.179 230 L HA 0.004 4.381 4.340 0.062 0.000 0.208 230 L C 0.015 176.604 176.870 -0.467 0.000 1.096 230 L CA 0.521 54.992 54.840 -0.615 0.000 0.779 230 L CB -0.143 41.391 42.059 -0.874 0.000 0.922 230 L HN 0.230 nan 8.230 nan 0.000 0.443 231 Y N -1.261 118.645 120.300 -0.655 0.000 2.583 231 Y HA 0.463 5.050 4.550 0.063 0.000 0.330 231 Y C -0.886 174.775 175.900 -0.397 0.000 1.185 231 Y CA -1.413 56.336 58.100 -0.587 0.000 1.107 231 Y CB 0.917 38.739 38.460 -1.064 0.000 1.344 231 Y HN -0.168 nan 8.280 nan 0.000 0.463 232 A N 5.938 128.443 122.820 -0.526 0.000 2.492 232 A HA 0.524 4.881 4.320 0.062 0.000 0.254 232 A C -2.620 174.996 177.584 0.053 0.000 1.091 232 A CA -1.084 50.815 52.037 -0.231 0.000 0.768 232 A CB -0.548 18.283 19.000 -0.281 0.000 1.028 232 A HN 0.379 nan 8.150 nan 0.000 0.498 233 P HA 0.185 nan 4.420 nan 0.000 0.269 233 P C -0.355 177.044 177.300 0.165 0.000 1.215 233 P CA -0.331 62.894 63.100 0.207 0.000 0.780 233 P CB 0.459 32.233 31.700 0.123 0.000 0.898 234 V N 2.086 122.123 119.914 0.205 0.000 2.529 234 V HA 0.081 4.238 4.120 0.062 0.000 0.292 234 V C 1.022 177.135 176.094 0.031 0.000 1.028 234 V CA 0.297 62.658 62.300 0.102 0.000 1.074 234 V CB 0.102 31.954 31.823 0.049 0.000 0.958 234 V HN 0.730 nan 8.190 nan 0.000 0.481 235 S N 2.342 118.030 115.700 -0.019 0.000 2.669 235 S HA 0.224 4.731 4.470 0.062 0.000 0.270 235 S C 0.639 175.195 174.600 -0.074 0.000 1.225 235 S CA -0.311 57.873 58.200 -0.028 0.000 0.991 235 S CB 1.097 64.283 63.200 -0.022 0.000 0.987 235 S HN 0.724 nan 8.310 nan 0.000 0.552 236 D N 0.563 120.939 120.400 -0.040 0.000 2.178 236 D HA -0.045 4.632 4.640 0.062 0.000 0.202 236 D C 0.917 177.176 176.300 -0.067 0.000 0.974 236 D CA 0.981 54.952 54.000 -0.048 0.000 0.841 236 D CB -0.201 40.593 40.800 -0.010 0.000 0.953 236 D HN 0.525 nan 8.370 nan 0.000 0.478 237 D N 0.658 121.028 120.400 -0.051 0.000 2.144 237 D HA -0.132 4.545 4.640 0.062 0.000 0.199 237 D C 1.467 177.727 176.300 -0.068 0.000 0.984 237 D CA 0.852 54.824 54.000 -0.046 0.000 0.834 237 D CB -0.255 40.528 40.800 -0.028 0.000 0.955 237 D HN 0.125 nan 8.370 nan 0.000 0.465 238 D N 0.278 120.616 120.400 -0.103 0.000 2.149 238 D HA -0.121 4.556 4.640 0.062 0.000 0.198 238 D C 1.806 177.926 176.300 -0.299 0.000 0.990 238 D CA 0.649 54.567 54.000 -0.136 0.000 0.839 238 D CB -0.202 40.501 40.800 -0.161 0.000 0.948 238 D HN 0.457 nan 8.370 nan 0.000 0.460 239 I N -0.518 119.807 120.570 -0.409 0.000 3.858 239 I HA 0.141 4.348 4.170 0.062 0.000 0.325 239 I C 0.161 176.300 176.117 0.036 0.000 1.403 239 I CA -0.452 60.605 61.300 -0.405 0.000 1.169 239 I CB -0.492 37.146 38.000 -0.604 0.000 1.077 239 I HN -0.273 nan 8.210 nan 0.000 0.403 240 T N -0.890 113.664 114.554 -0.000 0.000 2.905 240 T HA 0.332 4.719 4.350 0.062 0.000 0.299 240 T C 1.289 175.965 174.700 -0.039 0.000 1.024 240 T CA 0.483 62.575 62.100 -0.012 0.000 1.151 240 T CB 0.918 69.751 68.868 -0.057 0.000 0.987 240 T HN 0.985 nan 8.240 nan 0.000 0.535 241 G N 1.814 110.559 108.800 -0.091 0.000 2.194 241 G HA2 -0.168 3.829 3.960 0.062 0.000 0.236 241 G HA3 -0.168 3.829 3.960 0.062 0.000 0.236 241 G C -0.128 174.623 174.900 -0.249 0.000 0.987 241 G CA -0.120 44.842 45.100 -0.229 0.000 0.635 241 G HN 0.767 nan 8.290 nan 0.000 0.520 242 F N 0.678 120.697 119.950 0.114 0.000 2.561 242 F HA 0.765 5.328 4.527 0.059 0.000 0.321 242 F C 0.666 176.521 175.800 0.093 0.000 1.065 242 F CA -1.044 57.033 58.000 0.129 0.000 0.934 242 F CB 1.535 40.589 39.000 0.091 0.000 1.215 242 F HN 0.228 nan 8.300 nan 0.000 0.471 243 R N 1.240 121.932 120.500 0.320 0.000 2.562 243 R HA 0.646 5.023 4.340 0.062 0.000 0.298 243 R C -0.949 175.496 176.300 0.243 0.000 0.961 243 R CA -0.999 55.239 56.100 0.230 0.000 0.881 243 R CB 1.503 31.916 30.300 0.188 0.000 1.159 243 R HN 0.617 nan 8.270 nan 0.000 0.450 244 R N 1.624 122.229 120.500 0.175 0.000 2.491 244 R HA 0.186 4.563 4.340 0.062 0.000 0.283 244 R C 0.142 176.533 176.300 0.151 0.000 1.072 244 R CA 0.421 56.606 56.100 0.140 0.000 1.048 244 R CB 1.202 31.558 30.300 0.094 0.000 0.983 244 R HN 0.880 nan 8.270 nan 0.000 0.450 245 A N 1.657 124.572 122.820 0.158 0.000 2.603 245 A HA 0.398 4.755 4.320 0.062 0.000 0.277 245 A C 0.216 177.870 177.584 0.117 0.000 1.158 245 A CA 0.178 52.333 52.037 0.198 0.000 0.962 245 A CB 0.922 20.186 19.000 0.439 0.000 1.189 245 A HN 0.806 nan 8.150 nan 0.000 0.552 246 G N -0.922 107.906 108.800 0.046 0.000 2.405 246 G HA2 0.492 4.489 3.960 0.062 0.000 0.303 246 G HA3 0.492 4.489 3.960 0.062 0.000 0.303 246 G C -1.696 173.174 174.900 -0.049 0.000 1.644 246 G CA -0.193 44.909 45.100 0.004 0.000 0.899 246 G HN 0.668 nan 8.290 nan 0.000 0.667 247 V N 0.728 120.611 119.914 -0.053 0.000 2.841 247 V HA 0.727 4.884 4.120 0.062 0.000 0.310 247 V C -0.335 175.714 176.094 -0.075 0.000 1.090 247 V CA -0.858 61.394 62.300 -0.080 0.000 0.930 247 V CB 2.154 33.948 31.823 -0.049 0.000 1.014 247 V HN 0.823 nan 8.190 nan 0.000 0.425 248 V N 5.498 125.354 119.914 -0.096 0.000 2.350 248 V HA 0.449 4.606 4.120 0.062 0.000 0.285 248 V C -0.201 175.853 176.094 -0.067 0.000 1.014 248 V CA -0.410 61.840 62.300 -0.084 0.000 0.831 248 V CB 1.439 33.199 31.823 -0.105 0.000 1.000 248 V HN 0.630 nan 8.190 nan 0.000 0.433 249 L N 7.901 129.105 121.223 -0.032 0.000 2.326 249 L HA 0.485 4.862 4.340 0.062 0.000 0.278 249 L C -1.743 175.119 176.870 -0.012 0.000 1.092 249 L CA -1.448 53.399 54.840 0.011 0.000 0.810 249 L CB 1.210 43.306 42.059 0.062 0.000 1.153 249 L HN 0.436 nan 8.230 nan 0.000 0.439 250 P HA 0.273 nan 4.420 nan 0.000 0.276 250 P C -0.931 176.351 177.300 -0.031 0.000 1.252 250 P CA -0.392 62.679 63.100 -0.049 0.000 0.802 250 P CB 1.656 33.312 31.700 -0.074 0.000 1.035 251 S N -1.356 114.306 115.700 -0.063 0.000 2.811 251 S HA 0.766 5.273 4.470 0.062 0.000 0.311 251 S C 0.578 175.109 174.600 -0.115 0.000 1.152 251 S CA 0.010 58.173 58.200 -0.061 0.000 0.864 251 S CB 0.960 64.133 63.200 -0.046 0.000 1.226 251 S HN 0.889 nan 8.310 nan 0.000 0.541 252 G N 1.546 110.283 108.800 -0.105 0.000 2.583 252 G HA2 -0.289 3.708 3.960 0.062 0.000 0.292 252 G HA3 -0.289 3.708 3.960 0.062 0.000 0.292 252 G C 0.144 174.854 174.900 -0.317 0.000 1.203 252 G CA 0.554 45.568 45.100 -0.143 0.000 0.987 252 G HN 0.852 nan 8.290 nan 0.000 0.554 253 K N -0.241 119.940 120.400 -0.365 0.000 2.373 253 K HA 0.435 4.792 4.320 0.062 0.000 0.202 253 K C 0.553 176.834 176.600 -0.533 0.000 1.025 253 K CA -0.112 55.761 56.287 -0.691 0.000 1.115 253 K CB 1.053 33.414 32.500 -0.233 0.000 0.858 253 K HN 0.271 nan 8.250 nan 0.000 0.525 254 V N 2.903 122.618 119.914 -0.331 0.000 2.585 254 V HA -0.052 4.105 4.120 0.062 0.000 0.296 254 V C 0.965 176.981 176.094 -0.130 0.000 1.035 254 V CA 0.167 62.345 62.300 -0.203 0.000 1.084 254 V CB 0.847 32.559 31.823 -0.186 0.000 0.953 254 V HN 0.318 nan 8.190 nan 0.000 0.483 255 N N 3.374 122.057 118.700 -0.029 0.000 2.336 255 N HA 0.012 4.789 4.740 0.062 0.000 0.177 255 N C 0.511 175.946 175.510 -0.125 0.000 1.018 255 N CA 0.504 53.601 53.050 0.078 0.000 0.878 255 N CB -0.023 38.607 38.487 0.237 0.000 0.997 255 N HN 0.665 nan 8.380 nan 0.000 0.433 256 N N -0.087 118.453 118.700 -0.266 0.000 2.518 256 N HA 0.192 4.969 4.740 0.062 0.000 0.283 256 N C -0.671 174.672 175.510 -0.279 0.000 1.119 256 N CA 0.102 52.888 53.050 -0.439 0.000 0.983 256 N CB 1.072 39.327 38.487 -0.387 0.000 1.139 256 N HN -0.123 nan 8.380 nan 0.000 0.465 257 T N 1.293 115.679 114.554 -0.281 0.000 2.856 257 T HA 0.282 4.669 4.350 0.062 0.000 0.292 257 T C -0.224 174.347 174.700 -0.215 0.000 0.980 257 T CA -0.305 61.688 62.100 -0.178 0.000 1.091 257 T CB 0.548 69.349 68.868 -0.112 0.000 0.936 257 T HN 0.291 nan 8.240 nan 0.000 0.503 258 S N 2.242 117.821 115.700 -0.200 0.000 2.454 258 S HA 0.611 5.118 4.470 0.062 0.000 0.306 258 S C -0.459 173.958 174.600 -0.305 0.000 1.100 258 S CA -0.763 57.294 58.200 -0.238 0.000 1.087 258 S CB 1.256 64.354 63.200 -0.170 0.000 1.019 258 S HN 0.480 nan 8.310 nan 0.000 0.480 259 V N 3.903 123.513 119.914 -0.507 0.000 2.531 259 V HA 0.431 4.588 4.120 0.062 0.000 0.301 259 V C -0.637 175.204 176.094 -0.423 0.000 1.034 259 V CA -0.823 61.149 62.300 -0.548 0.000 0.865 259 V CB 1.637 32.866 31.823 -0.990 0.000 0.995 259 V HN 0.744 nan 8.190 nan 0.000 0.424 260 L N 7.478 128.565 121.223 -0.227 0.000 2.276 260 L HA 0.773 5.150 4.340 0.062 0.000 0.286 260 L C -0.183 176.607 176.870 -0.134 0.000 1.061 260 L CA 0.283 55.016 54.840 -0.178 0.000 0.807 260 L CB 1.372 43.358 42.059 -0.122 0.000 1.177 260 L HN 0.620 nan 8.230 nan 0.000 0.429 261 V N 1.672 121.485 119.914 -0.168 0.000 3.040 261 V HA 0.684 4.841 4.120 0.062 0.000 0.312 261 V C -0.895 175.057 176.094 -0.236 0.000 1.115 261 V CA -0.801 61.486 62.300 -0.022 0.000 0.998 261 V CB 1.856 33.771 31.823 0.153 0.000 1.042 261 V HN 0.601 nan 8.190 nan 0.000 0.433 262 F N 0.796 120.913 119.950 0.278 0.000 2.563 262 F HA 0.619 5.176 4.527 0.050 0.000 0.316 262 F C 0.260 176.258 175.800 0.330 0.000 1.076 262 F CA -0.783 57.381 58.000 0.273 0.000 0.921 262 F CB 2.129 41.220 39.000 0.152 0.000 1.209 262 F HN 0.692 nan 8.300 nan 0.000 0.462 263 K N 1.714 122.365 120.400 0.418 0.000 2.436 263 K HA 0.249 4.606 4.320 0.062 0.000 0.275 263 K C -0.924 175.680 176.600 0.007 0.000 0.999 263 K CA -0.268 56.017 56.287 -0.005 0.000 0.980 263 K CB 0.466 32.844 32.500 -0.203 0.000 0.919 263 K HN 0.730 nan 8.250 nan 0.000 0.484 264 C N 5.561 124.822 119.300 -0.065 0.000 2.527 264 C HA 0.290 4.787 4.460 0.062 0.000 0.396 264 C C -1.647 173.326 174.990 -0.027 0.000 1.289 264 C CA -1.324 57.695 59.018 0.002 0.000 2.047 264 C CB -0.056 27.698 27.740 0.023 0.000 2.568 264 C HN 0.811 nan 8.230 nan 0.000 0.573 265 P HA 0.000 nan 4.420 nan 0.000 0.216 265 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 265 P CB 0.000 31.692 31.700 -0.013 0.000 0.726