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 2h8d_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKAAV RALWSKIGKS ADAIGNDALS RMIVVYPQTK TYFSHWPDVT DATA SEQUENCE PGSPHIKAHG KKVMGGIALA VSKIDDLKTG LMELSEQHAY KLRVDPANFK DATA SEQUENCE ILNHCILVVI STMFPKEFTP EAHVSLDKFL SGVALALAER YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.607 174.600 0.012 0.000 1.055 1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 2 L N 3.377 124.612 121.223 0.020 0.000 2.276 2 L HA 0.571 4.852 4.340 -0.098 0.000 0.286 2 L C 1.093 177.975 176.870 0.020 0.000 1.061 2 L CA -0.511 54.349 54.840 0.033 0.000 0.807 2 L CB 1.443 43.538 42.059 0.061 0.000 1.177 2 L HN 0.937 nan 8.230 nan 0.000 0.429 3 S N 0.548 116.257 115.700 0.015 0.000 2.634 3 S HA 0.138 4.549 4.470 -0.098 0.000 0.261 3 S C 0.645 175.249 174.600 0.006 0.000 1.271 3 S CA -0.700 57.505 58.200 0.008 0.000 0.985 3 S CB 1.153 64.355 63.200 0.004 0.000 0.968 3 S HN 0.596 nan 8.310 nan 0.000 0.568 4 D N 0.622 121.024 120.400 0.002 0.000 2.149 4 D HA -0.122 4.459 4.640 -0.098 0.000 0.198 4 D C 1.792 178.090 176.300 -0.004 0.000 0.990 4 D CA 1.426 55.426 54.000 -0.001 0.000 0.839 4 D CB -0.313 40.486 40.800 -0.002 0.000 0.948 4 D HN 0.738 nan 8.370 nan 0.000 0.460 5 K N 0.759 121.157 120.400 -0.004 0.000 2.032 5 K HA -0.181 4.080 4.320 -0.098 0.000 0.209 5 K C 1.390 177.985 176.600 -0.008 0.000 1.048 5 K CA 1.547 57.830 56.287 -0.007 0.000 0.927 5 K CB 0.075 32.571 32.500 -0.007 0.000 0.712 5 K HN -0.038 nan 8.250 nan 0.000 0.441 6 D N 0.864 121.263 120.400 -0.002 0.000 2.104 6 D HA -0.151 4.430 4.640 -0.098 0.000 0.194 6 D C 1.864 178.156 176.300 -0.014 0.000 0.994 6 D CA 1.349 55.351 54.000 0.002 0.000 0.830 6 D CB -0.060 40.755 40.800 0.026 0.000 0.959 6 D HN 0.315 nan 8.370 nan 0.000 0.452 7 K N 0.720 121.114 120.400 -0.010 0.000 2.103 7 K HA -0.089 4.172 4.320 -0.098 0.000 0.207 7 K C 2.155 178.726 176.600 -0.048 0.000 1.048 7 K CA 1.193 57.462 56.287 -0.029 0.000 0.930 7 K CB -0.069 32.426 32.500 -0.009 0.000 0.716 7 K HN 0.030 nan 8.250 nan 0.000 0.444 8 A N 1.437 124.239 122.820 -0.030 0.000 1.898 8 A HA -0.066 4.196 4.320 -0.098 0.000 0.216 8 A C 2.380 179.944 177.584 -0.033 0.000 1.181 8 A CA 1.680 53.701 52.037 -0.027 0.000 0.620 8 A CB -0.663 18.327 19.000 -0.017 0.000 0.819 8 A HN 0.319 nan 8.150 nan 0.000 0.442 9 A N -0.531 122.269 122.820 -0.034 0.000 1.902 9 A HA -0.002 4.259 4.320 -0.098 0.000 0.217 9 A C 2.226 179.781 177.584 -0.049 0.000 1.181 9 A CA 1.823 53.840 52.037 -0.033 0.000 0.623 9 A CB -0.902 18.082 19.000 -0.026 0.000 0.818 9 A HN 0.377 nan 8.150 nan 0.000 0.443 10 V N -0.098 119.758 119.914 -0.098 0.000 2.358 10 V HA -0.241 3.820 4.120 -0.098 0.000 0.246 10 V C 2.633 178.648 176.094 -0.132 0.000 1.047 10 V CA 2.184 64.371 62.300 -0.189 0.000 1.035 10 V CB -0.786 30.776 31.823 -0.435 0.000 0.658 10 V HN 0.515 nan 8.190 nan 0.000 0.452 11 R N -0.014 120.426 120.500 -0.100 0.000 2.092 11 R HA -0.064 4.217 4.340 -0.098 0.000 0.231 11 R C 2.421 178.730 176.300 0.015 0.000 1.119 11 R CA 1.346 57.429 56.100 -0.028 0.000 0.970 11 R CB -0.517 29.766 30.300 -0.028 0.000 0.864 11 R HN 0.535 nan 8.270 nan 0.000 0.440 12 A N 1.237 124.051 122.820 -0.009 0.000 1.898 12 A HA -0.150 4.111 4.320 -0.098 0.000 0.216 12 A C 2.076 179.652 177.584 -0.013 0.000 1.181 12 A CA 0.997 53.028 52.037 -0.010 0.000 0.620 12 A CB -0.418 18.573 19.000 -0.015 0.000 0.819 12 A HN 0.242 nan 8.150 nan 0.000 0.442 13 L N -1.161 120.061 121.223 -0.001 0.000 2.017 13 L HA -0.118 4.164 4.340 -0.098 0.000 0.208 13 L C 2.291 179.152 176.870 -0.015 0.000 1.073 13 L CA 1.964 56.799 54.840 -0.008 0.000 0.745 13 L CB -0.633 41.450 42.059 0.039 0.000 0.894 13 L HN 0.667 nan 8.230 nan 0.000 0.432 14 W N -0.348 120.852 121.300 -0.166 0.000 2.364 14 W HA -0.242 4.368 4.660 -0.082 0.000 0.281 14 W C 2.584 179.019 176.519 -0.140 0.000 1.219 14 W CA 1.400 58.645 57.345 -0.166 0.000 1.220 14 W CB -0.131 29.231 29.460 -0.163 0.000 1.127 14 W HN 0.428 nan 8.180 nan 0.000 0.556 15 S N 0.620 116.301 115.700 -0.031 0.000 2.368 15 S HA -0.198 4.213 4.470 -0.098 0.000 0.225 15 S C 1.769 176.254 174.600 -0.192 0.000 1.030 15 S CA 1.671 59.811 58.200 -0.099 0.000 0.999 15 S CB -0.166 63.011 63.200 -0.038 0.000 0.844 15 S HN 0.292 nan 8.310 nan 0.000 0.459 16 K N 0.569 120.848 120.400 -0.202 0.000 2.076 16 K HA 0.110 4.371 4.320 -0.098 0.000 0.204 16 K C 1.988 178.345 176.600 -0.406 0.000 1.051 16 K CA 1.558 57.705 56.287 -0.233 0.000 0.949 16 K CB -0.180 32.211 32.500 -0.183 0.000 0.726 16 K HN 0.684 nan 8.250 nan 0.000 0.443 17 I N -3.832 116.364 120.570 -0.622 0.000 4.139 17 I HA 0.272 4.383 4.170 -0.098 0.000 0.335 17 I C 1.712 177.303 176.117 -0.878 0.000 1.327 17 I CA 0.059 60.809 61.300 -0.916 0.000 1.112 17 I CB 0.208 37.424 38.000 -1.306 0.000 1.058 17 I HN -0.066 nan 8.210 nan 0.000 0.396 18 G N 2.077 110.174 108.800 -1.172 0.000 2.475 18 G HA2 -0.257 3.644 3.960 -0.098 0.000 0.220 18 G HA3 -0.257 3.644 3.960 -0.098 0.000 0.220 18 G C 1.605 176.091 174.900 -0.689 0.000 1.125 18 G CA 0.756 44.937 45.100 -1.531 0.000 0.755 18 G HN 0.389 nan 8.290 nan 0.000 0.565 19 K N 0.219 120.365 120.400 -0.423 0.000 2.281 19 K HA -0.027 4.234 4.320 -0.098 0.000 0.203 19 K C 1.872 178.394 176.600 -0.130 0.000 1.046 19 K CA 1.071 57.236 56.287 -0.205 0.000 0.938 19 K CB -0.022 32.397 32.500 -0.134 0.000 0.737 19 K HN 0.265 nan 8.250 nan 0.000 0.458 20 S N 0.007 115.624 115.700 -0.137 0.000 2.582 20 S HA 0.165 4.577 4.470 -0.098 0.000 0.234 20 S C 1.283 175.872 174.600 -0.019 0.000 0.961 20 S CA 0.084 58.279 58.200 -0.009 0.000 0.953 20 S CB 0.678 63.998 63.200 0.200 0.000 0.800 20 S HN 0.317 nan 8.310 nan 0.000 0.471 21 A N 2.393 125.164 122.820 -0.083 0.000 1.917 21 A HA -0.209 4.052 4.320 -0.098 0.000 0.219 21 A C 1.799 179.436 177.584 0.088 0.000 1.182 21 A CA 1.916 53.986 52.037 0.056 0.000 0.633 21 A CB -0.491 18.599 19.000 0.151 0.000 0.819 21 A HN 0.359 nan 8.150 nan 0.000 0.448 22 D N -0.153 120.277 120.400 0.050 0.000 2.097 22 D HA -0.005 4.577 4.640 -0.098 0.000 0.197 22 D C 2.258 178.580 176.300 0.036 0.000 0.984 22 D CA 1.556 55.582 54.000 0.043 0.000 0.826 22 D CB -0.541 40.275 40.800 0.025 0.000 0.973 22 D HN 0.429 nan 8.370 nan 0.000 0.460 23 A N 0.632 123.469 122.820 0.029 0.000 1.933 23 A HA -0.125 4.136 4.320 -0.098 0.000 0.218 23 A C 2.355 179.959 177.584 0.033 0.000 1.175 23 A CA 0.869 52.918 52.037 0.021 0.000 0.628 23 A CB -0.704 18.302 19.000 0.010 0.000 0.814 23 A HN 0.195 nan 8.150 nan 0.000 0.444 24 I N -0.366 120.241 120.570 0.061 0.000 2.226 24 I HA -0.191 3.920 4.170 -0.098 0.000 0.245 24 I C 2.696 178.852 176.117 0.065 0.000 1.100 24 I CA 1.150 62.496 61.300 0.076 0.000 1.374 24 I CB -0.601 37.472 38.000 0.123 0.000 1.057 24 I HN 0.388 nan 8.210 nan 0.000 0.413 25 G N 0.632 109.474 108.800 0.070 0.000 2.418 25 G HA2 -0.297 3.605 3.960 -0.098 0.000 0.217 25 G HA3 -0.297 3.605 3.960 -0.098 0.000 0.217 25 G C 1.449 176.378 174.900 0.049 0.000 1.158 25 G CA 0.886 46.020 45.100 0.058 0.000 0.771 25 G HN 0.445 nan 8.290 nan 0.000 0.545 26 N N 0.580 119.303 118.700 0.040 0.000 2.084 26 N HA -0.172 4.509 4.740 -0.098 0.000 0.190 26 N C 1.818 177.347 175.510 0.031 0.000 1.030 26 N CA 1.638 54.708 53.050 0.033 0.000 0.849 26 N CB -0.262 38.235 38.487 0.018 0.000 1.012 26 N HN 0.146 nan 8.380 nan 0.000 0.423 27 D N 0.400 120.814 120.400 0.023 0.000 2.097 27 D HA -0.067 4.515 4.640 -0.098 0.000 0.195 27 D C 1.833 178.148 176.300 0.026 0.000 0.989 27 D CA 1.380 55.389 54.000 0.015 0.000 0.827 27 D CB -0.294 40.506 40.800 0.001 0.000 0.966 27 D HN 0.427 nan 8.370 nan 0.000 0.456 28 A N 0.252 123.092 122.820 0.034 0.000 1.897 28 A HA -0.040 4.222 4.320 -0.098 0.000 0.215 28 A C 2.574 180.198 177.584 0.065 0.000 1.181 28 A CA 0.782 52.843 52.037 0.041 0.000 0.620 28 A CB -0.720 18.304 19.000 0.040 0.000 0.821 28 A HN 0.326 nan 8.150 nan 0.000 0.443 29 L N -0.431 120.834 121.223 0.070 0.000 2.093 29 L HA -0.141 4.141 4.340 -0.098 0.000 0.208 29 L C 2.809 179.716 176.870 0.062 0.000 1.085 29 L CA 1.308 56.197 54.840 0.081 0.000 0.755 29 L CB -0.376 41.743 42.059 0.101 0.000 0.904 29 L HN 0.329 nan 8.230 nan 0.000 0.435 30 S N -0.362 115.370 115.700 0.052 0.000 2.368 30 S HA -0.162 4.249 4.470 -0.098 0.000 0.225 30 S C 2.037 176.674 174.600 0.062 0.000 1.030 30 S CA 1.163 59.390 58.200 0.044 0.000 0.999 30 S CB -0.159 63.059 63.200 0.030 0.000 0.844 30 S HN 0.364 nan 8.310 nan 0.000 0.459 31 R N 0.635 121.179 120.500 0.073 0.000 2.073 31 R HA -0.023 4.259 4.340 -0.098 0.000 0.234 31 R C 2.525 178.938 176.300 0.187 0.000 1.134 31 R CA 1.531 57.693 56.100 0.103 0.000 0.952 31 R CB -0.387 29.967 30.300 0.091 0.000 0.850 31 R HN 0.414 nan 8.270 nan 0.000 0.433 32 M N 1.235 120.950 119.600 0.192 0.000 2.080 32 M HA -0.170 4.251 4.480 -0.098 0.000 0.260 32 M C 2.185 178.650 176.300 0.274 0.000 1.068 32 M CA 1.868 57.330 55.300 0.270 0.000 1.109 32 M CB -0.130 32.566 32.600 0.160 0.000 1.342 32 M HN 0.206 nan 8.290 nan 0.000 0.405 33 I N -2.560 118.105 120.570 0.158 0.000 2.546 33 I HA -0.097 4.014 4.170 -0.098 0.000 0.255 33 I C 1.872 178.056 176.117 0.112 0.000 1.163 33 I CA 0.613 61.990 61.300 0.128 0.000 1.457 33 I CB -0.764 37.267 38.000 0.052 0.000 1.092 33 I HN 0.109 nan 8.210 nan 0.000 0.434 34 V N 1.411 121.381 119.914 0.093 0.000 2.283 34 V HA -0.148 3.913 4.120 -0.098 0.000 0.243 34 V C 2.570 178.679 176.094 0.026 0.000 1.039 34 V CA 1.638 63.969 62.300 0.053 0.000 1.016 34 V CB -0.083 31.762 31.823 0.037 0.000 0.650 34 V HN 0.329 nan 8.190 nan 0.000 0.449 35 V N -1.531 118.393 119.914 0.017 0.000 2.788 35 V HA -0.042 4.019 4.120 -0.098 0.000 0.251 35 V C 0.627 176.513 176.094 -0.346 0.000 1.068 35 V CA 1.076 63.262 62.300 -0.189 0.000 1.090 35 V CB -0.498 31.157 31.823 -0.281 0.000 0.710 35 V HN 0.642 nan 8.190 nan 0.000 0.467 36 Y N 0.072 120.413 120.300 0.069 0.000 2.511 36 Y HA 0.376 4.872 4.550 -0.089 0.000 0.356 36 Y C -1.750 174.196 175.900 0.076 0.000 1.002 36 Y CA -2.464 55.678 58.100 0.072 0.000 1.127 36 Y CB 0.456 38.968 38.460 0.087 0.000 1.137 36 Y HN 0.130 nan 8.280 nan 0.000 0.652 37 P HA -0.219 nan 4.420 nan 0.000 0.225 37 P C 1.157 178.531 177.300 0.123 0.000 1.148 37 P CA 1.262 64.434 63.100 0.120 0.000 0.779 37 P CB 0.414 32.154 31.700 0.067 0.000 0.780 38 Q N 0.624 120.502 119.800 0.130 0.000 2.364 38 Q HA -0.097 4.184 4.340 -0.098 0.000 0.207 38 Q C 1.436 177.511 176.000 0.124 0.000 0.970 38 Q CA 2.026 57.887 55.803 0.097 0.000 0.888 38 Q CB -1.860 26.928 28.738 0.084 0.000 0.951 38 Q HN 0.302 nan 8.270 nan 0.000 0.469 39 T N -1.488 113.190 114.554 0.206 0.000 3.007 39 T HA 0.016 4.307 4.350 -0.098 0.000 0.270 39 T C 1.558 176.491 174.700 0.389 0.000 1.107 39 T CA 0.717 63.002 62.100 0.309 0.000 1.118 39 T CB -0.053 69.009 68.868 0.323 0.000 0.889 39 T HN 0.297 nan 8.240 nan 0.000 0.506 40 K N 1.296 121.859 120.400 0.271 0.000 2.442 40 K HA -0.061 4.200 4.320 -0.098 0.000 0.198 40 K C 2.537 179.238 176.600 0.167 0.000 1.042 40 K CA 1.418 57.881 56.287 0.293 0.000 0.958 40 K CB -0.381 32.215 32.500 0.159 0.000 0.766 40 K HN 0.706 nan 8.250 nan 0.000 0.474 41 T N -1.562 112.985 114.554 -0.013 0.000 2.803 41 T HA -0.191 4.100 4.350 -0.098 0.000 0.269 41 T C 1.588 176.077 174.700 -0.351 0.000 1.052 41 T CA 1.037 63.002 62.100 -0.225 0.000 1.136 41 T CB -0.421 68.196 68.868 -0.419 0.000 0.864 41 T HN 0.164 nan 8.240 nan 0.000 0.467 42 Y N 0.489 120.644 120.300 -0.242 0.000 2.583 42 Y HA 0.318 4.813 4.550 -0.091 0.000 0.293 42 Y C 0.927 176.299 175.900 -0.880 0.000 1.157 42 Y CA -0.477 57.262 58.100 -0.601 0.000 1.315 42 Y CB -0.377 37.583 38.460 -0.834 0.000 1.021 42 Y HN 0.287 nan 8.280 nan 0.000 0.536 43 F N -1.906 117.973 119.950 -0.119 0.000 2.735 43 F HA 0.163 4.629 4.527 -0.101 0.000 0.304 43 F C 1.846 177.460 175.800 -0.311 0.000 1.119 43 F CA -0.228 57.480 58.000 -0.486 0.000 1.280 43 F CB -0.358 38.302 39.000 -0.566 0.000 0.994 43 F HN -0.092 nan 8.300 nan 0.000 0.520 44 S N -0.503 115.214 115.700 0.029 0.000 2.440 44 S HA -0.245 4.167 4.470 -0.098 0.000 0.238 44 S C 1.811 176.456 174.600 0.076 0.000 1.010 44 S CA 1.603 59.828 58.200 0.041 0.000 0.972 44 S CB -0.844 62.359 63.200 0.004 0.000 0.774 44 S HN 0.607 nan 8.310 nan 0.000 0.501 45 H N -1.654 117.360 119.070 -0.094 0.000 2.551 45 H HA 0.185 4.681 4.556 -0.099 0.000 0.266 45 H C 0.253 175.671 175.328 0.151 0.000 0.964 45 H CA -0.413 55.632 56.048 -0.006 0.000 1.180 45 H CB -0.772 28.971 29.762 -0.032 0.000 1.408 45 H HN 0.389 nan 8.280 nan 0.000 0.563 46 W N 2.853 123.910 121.300 -0.405 0.000 2.086 46 W HA 0.196 4.798 4.660 -0.098 0.000 0.355 46 W C -1.094 175.243 176.519 -0.304 0.000 1.313 46 W CA -2.215 54.874 57.345 -0.426 0.000 1.358 46 W CB -0.167 28.995 29.460 -0.495 0.000 1.166 46 W HN 0.072 nan 8.180 nan 0.000 0.630 47 P HA -0.118 nan 4.420 nan 0.000 0.216 47 P C -0.078 177.198 177.300 -0.040 0.000 1.153 47 P CA 1.610 64.660 63.100 -0.083 0.000 0.844 47 P CB 0.489 32.120 31.700 -0.115 0.000 0.787 48 D N -1.781 118.581 120.400 -0.062 0.000 2.610 48 D HA 0.340 4.922 4.640 -0.098 0.000 0.271 48 D C -1.459 174.872 176.300 0.051 0.000 1.174 48 D CA -1.079 52.921 54.000 -0.000 0.000 0.949 48 D CB 1.475 42.271 40.800 -0.006 0.000 1.430 48 D HN -0.238 nan 8.370 nan 0.000 0.467 49 V N 0.986 120.943 119.914 0.072 0.000 2.454 49 V HA 0.551 4.612 4.120 -0.098 0.000 0.267 49 V C -0.473 175.656 176.094 0.059 0.000 0.993 49 V CA -0.302 62.061 62.300 0.105 0.000 0.836 49 V CB 0.509 32.403 31.823 0.119 0.000 1.055 49 V HN 0.842 nan 8.190 nan 0.000 0.452 50 T N 1.852 116.432 114.554 0.044 0.000 2.893 50 T HA 0.682 4.973 4.350 -0.098 0.000 0.291 50 T C -3.135 171.579 174.700 0.024 0.000 1.028 50 T CA -2.558 59.559 62.100 0.029 0.000 0.995 50 T CB 2.455 71.334 68.868 0.019 0.000 1.051 50 T HN 0.239 nan 8.240 nan 0.000 0.470 51 P HA 0.172 nan 4.420 nan 0.000 0.262 51 P C 1.207 178.514 177.300 0.011 0.000 1.182 51 P CA 0.973 64.084 63.100 0.018 0.000 0.761 51 P CB -0.064 31.646 31.700 0.017 0.000 0.795 52 G N 2.483 111.289 108.800 0.010 0.000 2.269 52 G HA2 -0.293 3.609 3.960 -0.098 0.000 0.277 52 G HA3 -0.293 3.609 3.960 -0.098 0.000 0.277 52 G C 0.444 175.341 174.900 -0.005 0.000 1.008 52 G CA 0.556 45.657 45.100 0.002 0.000 0.774 52 G HN 0.866 nan 8.290 nan 0.000 0.511 53 S N -0.449 115.249 115.700 -0.003 0.000 2.576 53 S HA 0.442 4.853 4.470 -0.098 0.000 0.272 53 S C -0.391 174.191 174.600 -0.031 0.000 1.352 53 S CA -0.319 57.876 58.200 -0.008 0.000 1.021 53 S CB 1.518 64.719 63.200 0.002 0.000 0.887 53 S HN 0.022 nan 8.310 nan 0.000 0.542 54 P HA -0.147 nan 4.420 nan 0.000 0.216 54 P C 0.912 178.092 177.300 -0.200 0.000 1.157 54 P CA 1.695 64.739 63.100 -0.093 0.000 0.880 54 P CB -0.125 31.530 31.700 -0.075 0.000 0.791 55 H N -1.785 117.066 119.070 -0.365 0.000 2.389 55 H HA -0.028 4.469 4.556 -0.099 0.000 0.299 55 H C 1.901 176.861 175.328 -0.613 0.000 1.081 55 H CA 0.926 56.534 56.048 -0.734 0.000 1.345 55 H CB -0.655 28.329 29.762 -1.296 0.000 1.393 55 H HN 0.054 nan 8.280 nan 0.000 0.520 56 I N 0.544 121.019 120.570 -0.158 0.000 2.286 56 I HA -0.189 3.922 4.170 -0.098 0.000 0.245 56 I C 2.252 178.387 176.117 0.031 0.000 1.104 56 I CA 1.072 62.381 61.300 0.014 0.000 1.397 56 I CB -0.694 37.328 38.000 0.038 0.000 1.072 56 I HN 0.199 nan 8.210 nan 0.000 0.417 57 K N 1.118 121.503 120.400 -0.024 0.000 2.001 57 K HA -0.190 4.071 4.320 -0.098 0.000 0.214 57 K C 2.208 178.802 176.600 -0.009 0.000 1.050 57 K CA 2.062 58.339 56.287 -0.016 0.000 0.934 57 K CB -0.154 32.322 32.500 -0.039 0.000 0.718 57 K HN 0.268 nan 8.250 nan 0.000 0.443 58 A N -0.016 122.769 122.820 -0.057 0.000 1.933 58 A HA -0.216 4.045 4.320 -0.098 0.000 0.218 58 A C 1.958 179.584 177.584 0.071 0.000 1.175 58 A CA 1.967 53.983 52.037 -0.035 0.000 0.628 58 A CB -0.848 18.076 19.000 -0.127 0.000 0.814 58 A HN 0.522 nan 8.150 nan 0.000 0.444 59 H N -0.209 118.867 119.070 0.010 0.000 2.389 59 H HA -0.002 4.495 4.556 -0.098 0.000 0.299 59 H C 2.162 177.583 175.328 0.155 0.000 1.081 59 H CA 1.529 57.681 56.048 0.174 0.000 1.345 59 H CB -0.593 29.414 29.762 0.409 0.000 1.393 59 H HN 0.335 nan 8.280 nan 0.000 0.520 60 G N 0.590 109.438 108.800 0.080 0.000 2.450 60 G HA2 -0.251 3.650 3.960 -0.098 0.000 0.220 60 G HA3 -0.251 3.650 3.960 -0.098 0.000 0.220 60 G C 1.561 176.466 174.900 0.009 0.000 1.130 60 G CA 0.775 45.887 45.100 0.020 0.000 0.760 60 G HN 0.414 nan 8.290 nan 0.000 0.557 61 K N 0.515 120.929 120.400 0.024 0.000 2.026 61 K HA -0.043 4.219 4.320 -0.098 0.000 0.208 61 K C 2.486 179.104 176.600 0.030 0.000 1.048 61 K CA 1.190 57.498 56.287 0.034 0.000 0.929 61 K CB -0.173 32.346 32.500 0.033 0.000 0.713 61 K HN 0.212 nan 8.250 nan 0.000 0.439 62 K N 0.825 121.233 120.400 0.014 0.000 2.057 62 K HA -0.069 4.192 4.320 -0.098 0.000 0.206 62 K C 2.179 178.764 176.600 -0.025 0.000 1.050 62 K CA 1.013 57.314 56.287 0.024 0.000 0.935 62 K CB -0.125 32.430 32.500 0.093 0.000 0.715 62 K HN -0.087 nan 8.250 nan 0.000 0.439 63 V N 1.389 121.219 119.914 -0.140 0.000 2.295 63 V HA -0.261 3.801 4.120 -0.098 0.000 0.246 63 V C 2.242 178.326 176.094 -0.015 0.000 1.049 63 V CA 1.524 63.764 62.300 -0.099 0.000 1.024 63 V CB -0.348 31.384 31.823 -0.152 0.000 0.648 63 V HN 0.357 nan 8.190 nan 0.000 0.447 64 M N 0.478 120.095 119.600 0.028 0.000 2.394 64 M HA 0.018 4.439 4.480 -0.098 0.000 0.264 64 M C 2.219 178.585 176.300 0.111 0.000 1.073 64 M CA 1.562 56.923 55.300 0.102 0.000 1.111 64 M CB -1.733 30.980 32.600 0.188 0.000 1.401 64 M HN 0.436 nan 8.290 nan 0.000 0.448 65 G N -0.293 108.558 108.800 0.084 0.000 2.448 65 G HA2 -0.034 3.867 3.960 -0.098 0.000 0.218 65 G HA3 -0.034 3.867 3.960 -0.098 0.000 0.218 65 G C 1.577 176.495 174.900 0.030 0.000 1.135 65 G CA 0.822 45.973 45.100 0.085 0.000 0.784 65 G HN 0.538 nan 8.290 nan 0.000 0.543 66 G N 1.113 109.916 108.800 0.006 0.000 2.408 66 G HA2 -0.123 3.778 3.960 -0.098 0.000 0.217 66 G HA3 -0.123 3.778 3.960 -0.098 0.000 0.217 66 G C 1.619 176.468 174.900 -0.086 0.000 1.150 66 G CA 0.629 45.710 45.100 -0.032 0.000 0.776 66 G HN 0.307 nan 8.290 nan 0.000 0.542 67 I N 1.811 122.317 120.570 -0.106 0.000 2.315 67 I HA -0.097 4.014 4.170 -0.098 0.000 0.248 67 I C 3.230 179.131 176.117 -0.360 0.000 1.117 67 I CA 1.130 62.315 61.300 -0.192 0.000 1.404 67 I CB -1.197 36.687 38.000 -0.194 0.000 1.071 67 I HN 0.255 nan 8.210 nan 0.000 0.419 68 A N 0.948 123.588 122.820 -0.299 0.000 1.908 68 A HA -0.236 4.026 4.320 -0.098 0.000 0.218 68 A C 2.329 179.809 177.584 -0.173 0.000 1.181 68 A CA 1.605 53.475 52.037 -0.279 0.000 0.627 68 A CB -0.961 18.139 19.000 0.167 0.000 0.818 68 A HN 0.377 nan 8.150 nan 0.000 0.445 69 L N -0.176 120.998 121.223 -0.082 0.000 2.012 69 L HA -0.115 4.166 4.340 -0.098 0.000 0.210 69 L C 2.670 179.506 176.870 -0.057 0.000 1.073 69 L CA 2.361 57.172 54.840 -0.049 0.000 0.748 69 L CB -0.829 41.210 42.059 -0.033 0.000 0.891 69 L HN 0.351 nan 8.230 nan 0.000 0.431 70 A N -1.265 121.514 122.820 -0.068 0.000 1.933 70 A HA -0.137 4.125 4.320 -0.098 0.000 0.218 70 A C 2.245 179.908 177.584 0.132 0.000 1.175 70 A CA 1.897 53.932 52.037 -0.003 0.000 0.628 70 A CB -1.073 17.875 19.000 -0.086 0.000 0.814 70 A HN 0.328 nan 8.150 nan 0.000 0.444 71 V N -0.189 119.718 119.914 -0.013 0.000 2.343 71 V HA -0.206 3.856 4.120 -0.098 0.000 0.247 71 V C 2.805 178.846 176.094 -0.089 0.000 1.051 71 V CA 2.287 64.470 62.300 -0.194 0.000 1.036 71 V CB -0.757 30.722 31.823 -0.574 0.000 0.654 71 V HN 0.695 nan 8.190 nan 0.000 0.451 72 S N -0.496 115.162 115.700 -0.071 0.000 2.423 72 S HA -0.115 4.296 4.470 -0.098 0.000 0.231 72 S C 1.564 176.160 174.600 -0.007 0.000 1.014 72 S CA 0.907 59.093 58.200 -0.023 0.000 0.965 72 S CB -0.119 63.076 63.200 -0.008 0.000 0.785 72 S HN 0.456 nan 8.310 nan 0.000 0.495 73 K N 1.307 121.706 120.400 -0.002 0.000 2.493 73 K HA 0.338 4.599 4.320 -0.098 0.000 0.207 73 K C 1.085 177.696 176.600 0.020 0.000 1.033 73 K CA -0.167 56.121 56.287 0.001 0.000 1.161 73 K CB -0.570 31.921 32.500 -0.015 0.000 0.873 73 K HN 0.469 nan 8.250 nan 0.000 0.491 74 I N 1.074 121.673 120.570 0.049 0.000 2.454 74 I HA -0.248 3.863 4.170 -0.098 0.000 0.254 74 I C 0.685 176.833 176.117 0.051 0.000 1.156 74 I CA 1.416 62.775 61.300 0.099 0.000 1.433 74 I CB 0.327 38.388 38.000 0.101 0.000 1.082 74 I HN 0.069 nan 8.210 nan 0.000 0.432 75 D N 0.463 120.877 120.400 0.023 0.000 2.348 75 D HA -0.078 4.504 4.640 -0.098 0.000 0.216 75 D C 0.199 176.500 176.300 0.003 0.000 0.970 75 D CA 0.936 54.944 54.000 0.012 0.000 0.889 75 D CB -0.018 40.786 40.800 0.006 0.000 0.912 75 D HN 0.346 nan 8.370 nan 0.000 0.524 76 D N -0.288 120.110 120.400 -0.003 0.000 3.036 76 D HA 0.066 4.647 4.640 -0.098 0.000 0.244 76 D C 1.029 177.311 176.300 -0.030 0.000 1.337 76 D CA -0.201 53.789 54.000 -0.015 0.000 0.829 76 D CB -0.106 40.686 40.800 -0.013 0.000 1.478 76 D HN -0.105 nan 8.370 nan 0.000 0.570 77 L N 1.186 122.381 121.223 -0.047 0.000 2.141 77 L HA -0.044 4.237 4.340 -0.098 0.000 0.209 77 L C 2.516 179.332 176.870 -0.089 0.000 1.094 77 L CA 0.838 55.627 54.840 -0.085 0.000 0.763 77 L CB -0.133 41.843 42.059 -0.138 0.000 0.908 77 L HN 0.247 nan 8.230 nan 0.000 0.437 78 K N 0.060 120.418 120.400 -0.070 0.000 2.009 78 K HA -0.186 4.075 4.320 -0.098 0.000 0.210 78 K C 1.984 178.556 176.600 -0.047 0.000 1.049 78 K CA 2.065 58.316 56.287 -0.061 0.000 0.929 78 K CB -0.102 32.371 32.500 -0.044 0.000 0.714 78 K HN 0.197 nan 8.250 nan 0.000 0.440 79 T N -0.045 114.488 114.554 -0.035 0.000 2.777 79 T HA -0.054 4.237 4.350 -0.098 0.000 0.266 79 T C 1.787 176.470 174.700 -0.028 0.000 1.040 79 T CA 1.243 63.328 62.100 -0.025 0.000 1.141 79 T CB -0.467 68.392 68.868 -0.016 0.000 0.868 79 T HN 0.535 nan 8.240 nan 0.000 0.444 80 G N 1.476 110.255 108.800 -0.035 0.000 2.440 80 G HA2 -0.101 3.801 3.960 -0.098 0.000 0.218 80 G HA3 -0.101 3.801 3.960 -0.098 0.000 0.218 80 G C 1.113 175.985 174.900 -0.047 0.000 1.154 80 G CA 0.471 45.549 45.100 -0.036 0.000 0.767 80 G HN 0.494 nan 8.290 nan 0.000 0.552 81 L N 0.554 121.736 121.223 -0.069 0.000 2.741 81 L HA 0.360 4.641 4.340 -0.098 0.000 0.237 81 L C 2.233 179.064 176.870 -0.065 0.000 1.178 81 L CA -0.316 54.476 54.840 -0.081 0.000 0.973 81 L CB 0.074 42.049 42.059 -0.140 0.000 1.255 81 L HN 0.230 nan 8.230 nan 0.000 0.498 82 M N 0.349 119.921 119.600 -0.046 0.000 2.108 82 M HA -0.216 4.205 4.480 -0.098 0.000 0.261 82 M C 1.846 178.123 176.300 -0.038 0.000 1.066 82 M CA 1.986 57.262 55.300 -0.040 0.000 1.107 82 M CB 0.100 32.687 32.600 -0.022 0.000 1.356 82 M HN 0.330 nan 8.290 nan 0.000 0.406 83 E N 0.351 120.539 120.200 -0.020 0.000 2.077 83 E HA -0.198 4.094 4.350 -0.098 0.000 0.193 83 E C 2.066 178.663 176.600 -0.005 0.000 0.989 83 E CA 1.393 57.787 56.400 -0.010 0.000 0.800 83 E CB -0.250 29.454 29.700 0.006 0.000 0.746 83 E HN 0.565 nan 8.360 nan 0.000 0.452 84 L N 0.579 121.810 121.223 0.013 0.000 2.131 84 L HA -0.168 4.113 4.340 -0.098 0.000 0.210 84 L C 2.665 179.608 176.870 0.122 0.000 1.092 84 L CA 0.695 55.588 54.840 0.089 0.000 0.759 84 L CB -0.281 41.806 42.059 0.046 0.000 0.903 84 L HN 0.131 nan 8.230 nan 0.000 0.435 85 S N -0.177 115.515 115.700 -0.014 0.000 2.368 85 S HA -0.186 4.225 4.470 -0.098 0.000 0.224 85 S C 1.755 176.236 174.600 -0.198 0.000 1.029 85 S CA 1.350 59.523 58.200 -0.044 0.000 0.988 85 S CB -0.004 63.159 63.200 -0.063 0.000 0.838 85 S HN 0.442 nan 8.310 nan 0.000 0.462 86 E N 0.792 120.826 120.200 -0.277 0.000 2.058 86 E HA -0.243 4.048 4.350 -0.098 0.000 0.194 86 E C 2.279 178.612 176.600 -0.444 0.000 0.997 86 E CA 1.536 57.593 56.400 -0.572 0.000 0.801 86 E CB -0.270 29.288 29.700 -0.236 0.000 0.746 86 E HN 0.652 nan 8.360 nan 0.000 0.450 87 Q N 0.078 119.773 119.800 -0.175 0.000 2.061 87 Q HA -0.239 4.042 4.340 -0.098 0.000 0.204 87 Q C 1.778 177.638 176.000 -0.233 0.000 0.984 87 Q CA 1.744 57.454 55.803 -0.156 0.000 0.846 87 Q CB -0.052 28.609 28.738 -0.127 0.000 0.902 87 Q HN 0.425 nan 8.270 nan 0.000 0.421 88 H N -0.655 118.325 119.070 -0.149 0.000 2.395 88 H HA 0.051 4.556 4.556 -0.084 0.000 0.299 88 H C 1.842 176.944 175.328 -0.376 0.000 1.070 88 H CA 1.406 57.405 56.048 -0.082 0.000 1.356 88 H CB -0.039 29.832 29.762 0.183 0.000 1.401 88 H HN 0.438 nan 8.280 nan 0.000 0.524 89 A N 0.187 122.624 122.820 -0.639 0.000 1.855 89 A HA -0.146 4.116 4.320 -0.098 0.000 0.215 89 A C 1.375 178.686 177.584 -0.455 0.000 1.191 89 A CA 1.479 52.844 52.037 -1.120 0.000 0.613 89 A CB -0.462 17.904 19.000 -1.057 0.000 0.829 89 A HN 0.392 nan 8.150 nan 0.000 0.442 90 Y N -1.204 118.945 120.300 -0.251 0.000 2.503 90 Y HA 0.235 4.730 4.550 -0.091 0.000 0.277 90 Y C 2.132 177.953 175.900 -0.131 0.000 1.102 90 Y CA 0.875 58.879 58.100 -0.160 0.000 1.261 90 Y CB -0.150 38.244 38.460 -0.110 0.000 1.096 90 Y HN 0.359 nan 8.280 nan 0.000 0.546 91 K N 0.445 120.838 120.400 -0.011 0.000 2.240 91 K HA 0.206 4.468 4.320 -0.098 0.000 0.202 91 K C 1.453 177.994 176.600 -0.099 0.000 1.053 91 K CA 0.896 57.153 56.287 -0.050 0.000 0.973 91 K CB -0.348 32.113 32.500 -0.065 0.000 0.924 91 K HN 0.179 nan 8.250 nan 0.000 0.477 92 L N 0.739 121.877 121.223 -0.142 0.000 2.249 92 L HA 0.179 4.461 4.340 -0.098 0.000 0.207 92 L C 0.030 176.869 176.870 -0.052 0.000 1.090 92 L CA -0.069 54.685 54.840 -0.144 0.000 0.802 92 L CB -0.199 41.721 42.059 -0.232 0.000 0.947 92 L HN 0.109 nan 8.230 nan 0.000 0.453 93 R N 0.200 120.665 120.500 -0.058 0.000 3.251 93 R HA -0.138 4.144 4.340 -0.098 0.000 0.249 93 R C -0.587 175.791 176.300 0.130 0.000 0.949 93 R CA 0.126 56.238 56.100 0.020 0.000 0.645 93 R CB -2.882 27.449 30.300 0.052 0.000 1.065 93 R HN 0.136 nan 8.270 nan 0.000 0.452 94 V N 1.812 121.743 119.914 0.029 0.000 2.479 94 V HA -0.005 4.057 4.120 -0.098 0.000 0.281 94 V C 1.293 177.304 176.094 -0.137 0.000 1.031 94 V CA -0.272 61.827 62.300 -0.336 0.000 1.038 94 V CB 1.126 32.643 31.823 -0.511 0.000 0.981 94 V HN 0.237 nan 8.190 nan 0.000 0.478 95 D N 7.513 127.850 120.400 -0.105 0.000 2.487 95 D HA 0.032 4.614 4.640 -0.098 0.000 0.243 95 D C -1.499 174.528 176.300 -0.456 0.000 1.154 95 D CA -1.388 52.530 54.000 -0.137 0.000 0.876 95 D CB 1.807 42.599 40.800 -0.014 0.000 1.161 95 D HN 0.261 nan 8.370 nan 0.000 0.478 96 P HA -0.140 nan 4.420 nan 0.000 0.220 96 P C 0.954 178.051 177.300 -0.339 0.000 1.144 96 P CA 1.401 64.202 63.100 -0.498 0.000 0.800 96 P CB 0.138 31.687 31.700 -0.252 0.000 0.772 97 A N 0.014 122.691 122.820 -0.238 0.000 1.948 97 A HA -0.273 3.989 4.320 -0.098 0.000 0.220 97 A C 2.123 179.602 177.584 -0.175 0.000 1.177 97 A CA 1.888 53.837 52.037 -0.147 0.000 0.636 97 A CB -1.293 17.654 19.000 -0.088 0.000 0.815 97 A HN 0.219 nan 8.150 nan 0.000 0.449 98 N N -0.966 117.555 118.700 -0.299 0.000 2.331 98 N HA -0.087 4.594 4.740 -0.098 0.000 0.180 98 N C 1.299 176.689 175.510 -0.200 0.000 1.019 98 N CA 1.237 54.131 53.050 -0.260 0.000 0.881 98 N CB -0.400 37.899 38.487 -0.313 0.000 0.972 98 N HN 0.483 nan 8.380 nan 0.000 0.435 99 F N 2.170 122.057 119.950 -0.105 0.000 2.171 99 F HA -0.049 4.422 4.527 -0.093 0.000 0.300 99 F C 2.244 177.990 175.800 -0.090 0.000 1.090 99 F CA 0.758 58.693 58.000 -0.109 0.000 1.293 99 F CB -0.528 38.383 39.000 -0.149 0.000 1.013 99 F HN -0.042 nan 8.300 nan 0.000 0.486 100 K N 0.229 120.677 120.400 0.080 0.000 2.103 100 K HA -0.150 4.112 4.320 -0.098 0.000 0.207 100 K C 2.091 178.684 176.600 -0.011 0.000 1.048 100 K CA 1.580 57.885 56.287 0.030 0.000 0.930 100 K CB -0.472 32.027 32.500 -0.001 0.000 0.716 100 K HN 0.295 nan 8.250 nan 0.000 0.444 101 I N 0.828 121.338 120.570 -0.100 0.000 2.202 101 I HA -0.253 3.858 4.170 -0.098 0.000 0.242 101 I C 2.348 178.375 176.117 -0.150 0.000 1.091 101 I CA 0.625 61.759 61.300 -0.276 0.000 1.368 101 I CB -0.206 37.508 38.000 -0.476 0.000 1.058 101 I HN 0.066 nan 8.210 nan 0.000 0.410 102 L N 1.224 122.420 121.223 -0.044 0.000 2.046 102 L HA -0.206 4.075 4.340 -0.098 0.000 0.208 102 L C 2.121 179.020 176.870 0.048 0.000 1.077 102 L CA 1.888 56.747 54.840 0.031 0.000 0.747 102 L CB -1.009 41.107 42.059 0.096 0.000 0.896 102 L HN 0.202 nan 8.230 nan 0.000 0.432 103 N N -0.752 117.986 118.700 0.062 0.000 2.069 103 N HA -0.270 4.411 4.740 -0.098 0.000 0.191 103 N C 1.930 177.497 175.510 0.095 0.000 1.031 103 N CA 1.696 54.789 53.050 0.072 0.000 0.852 103 N CB -0.574 37.956 38.487 0.073 0.000 1.018 103 N HN 0.612 nan 8.380 nan 0.000 0.423 104 H N 0.279 119.364 119.070 0.025 0.000 2.353 104 H HA -0.032 4.463 4.556 -0.103 0.000 0.298 104 H C 1.979 177.338 175.328 0.052 0.000 1.103 104 H CA 1.934 58.013 56.048 0.053 0.000 1.293 104 H CB -0.539 29.257 29.762 0.057 0.000 1.372 104 H HN 0.187 nan 8.280 nan 0.000 0.501 105 C N -0.110 119.153 119.300 -0.062 0.000 2.425 105 C HA -0.070 4.331 4.460 -0.098 0.000 0.277 105 C C 2.949 177.883 174.990 -0.093 0.000 1.280 105 C CA 0.978 59.947 59.018 -0.081 0.000 1.744 105 C CB -1.070 26.698 27.740 0.047 0.000 1.989 105 C HN 0.601 nan 8.230 nan 0.000 0.491 106 I N 0.604 121.148 120.570 -0.043 0.000 2.179 106 I HA -0.220 3.891 4.170 -0.098 0.000 0.242 106 I C 2.409 178.451 176.117 -0.124 0.000 1.088 106 I CA 1.530 62.809 61.300 -0.036 0.000 1.357 106 I CB -0.413 37.602 38.000 0.025 0.000 1.051 106 I HN 0.324 nan 8.210 nan 0.000 0.409 107 L N -0.161 120.973 121.223 -0.148 0.000 2.042 107 L HA -0.214 4.068 4.340 -0.098 0.000 0.210 107 L C 2.597 179.209 176.870 -0.430 0.000 1.076 107 L CA 1.103 55.764 54.840 -0.299 0.000 0.749 107 L CB -0.732 41.252 42.059 -0.125 0.000 0.893 107 L HN 0.122 nan 8.230 nan 0.000 0.432 108 V N -0.700 119.017 119.914 -0.328 0.000 2.407 108 V HA -0.220 3.842 4.120 -0.098 0.000 0.248 108 V C 2.424 178.387 176.094 -0.218 0.000 1.055 108 V CA 1.290 63.428 62.300 -0.269 0.000 1.049 108 V CB -0.089 31.576 31.823 -0.262 0.000 0.662 108 V HN 0.190 nan 8.190 nan 0.000 0.455 109 V N -0.100 119.707 119.914 -0.180 0.000 2.307 109 V HA -0.235 3.826 4.120 -0.098 0.000 0.245 109 V C 2.187 178.203 176.094 -0.130 0.000 1.045 109 V CA 2.151 64.382 62.300 -0.116 0.000 1.024 109 V CB -0.434 31.357 31.823 -0.053 0.000 0.651 109 V HN 0.432 nan 8.190 nan 0.000 0.449 110 I N -0.105 120.352 120.570 -0.189 0.000 2.208 110 I HA -0.271 3.841 4.170 -0.098 0.000 0.245 110 I C 2.716 178.663 176.117 -0.284 0.000 1.097 110 I CA 1.816 63.014 61.300 -0.170 0.000 1.363 110 I CB -0.499 37.278 38.000 -0.371 0.000 1.051 110 I HN 0.306 nan 8.210 nan 0.000 0.413 111 S N 0.360 115.749 115.700 -0.519 0.000 2.370 111 S HA -0.223 4.188 4.470 -0.098 0.000 0.226 111 S C 2.224 176.770 174.600 -0.089 0.000 1.033 111 S CA 2.362 60.423 58.200 -0.232 0.000 1.011 111 S CB -0.471 62.648 63.200 -0.135 0.000 0.852 111 S HN 0.668 nan 8.310 nan 0.000 0.457 112 T N -0.374 114.108 114.554 -0.120 0.000 2.821 112 T HA -0.012 4.279 4.350 -0.098 0.000 0.267 112 T C 1.759 176.361 174.700 -0.163 0.000 1.046 112 T CA 1.427 63.464 62.100 -0.105 0.000 1.139 112 T CB -0.372 68.437 68.868 -0.098 0.000 0.871 112 T HN 0.438 nan 8.240 nan 0.000 0.454 113 M N -0.490 118.968 119.600 -0.238 0.000 2.501 113 M HA 0.339 4.761 4.480 -0.098 0.000 0.261 113 M C -0.063 175.749 176.300 -0.813 0.000 1.129 113 M CA 0.649 55.624 55.300 -0.541 0.000 1.126 113 M CB 0.451 32.639 32.600 -0.688 0.000 1.359 113 M HN 0.158 nan 8.290 nan 0.000 0.471 114 F N -0.053 119.870 119.950 -0.044 0.000 2.564 114 F HA 0.319 4.787 4.527 -0.097 0.000 0.329 114 F C -1.827 174.009 175.800 0.060 0.000 1.458 114 F CA -2.059 55.942 58.000 0.001 0.000 1.117 114 F CB 0.016 39.018 39.000 0.003 0.000 1.383 114 F HN -0.117 nan 8.300 nan 0.000 0.571 115 P HA -0.183 nan 4.420 nan 0.000 0.216 115 P C 1.144 178.543 177.300 0.165 0.000 1.150 115 P CA 1.622 64.807 63.100 0.142 0.000 0.837 115 P CB 0.413 32.152 31.700 0.065 0.000 0.786 116 K N -0.399 120.085 120.400 0.141 0.000 2.186 116 K HA -0.061 4.201 4.320 -0.098 0.000 0.202 116 K C 2.056 178.734 176.600 0.129 0.000 1.052 116 K CA 0.980 57.335 56.287 0.114 0.000 0.965 116 K CB -0.107 32.442 32.500 0.082 0.000 0.746 116 K HN 0.064 nan 8.250 nan 0.000 0.457 117 E N 0.065 120.372 120.200 0.180 0.000 2.158 117 E HA -0.076 4.215 4.350 -0.098 0.000 0.191 117 E C 0.079 176.790 176.600 0.185 0.000 0.982 117 E CA 0.504 56.994 56.400 0.150 0.000 0.823 117 E CB 0.022 29.800 29.700 0.130 0.000 0.766 117 E HN 0.103 nan 8.360 nan 0.000 0.468 118 F N 2.806 122.807 119.950 0.086 0.000 2.640 118 F HA 0.119 4.582 4.527 -0.105 0.000 0.354 118 F C 0.230 176.081 175.800 0.084 0.000 1.213 118 F CA -0.623 57.422 58.000 0.075 0.000 1.314 118 F CB -0.607 38.440 39.000 0.077 0.000 1.679 118 F HN -0.197 nan 8.300 nan 0.000 0.622 119 T N 1.569 116.048 114.554 -0.125 0.000 2.860 119 T HA 0.180 4.471 4.350 -0.098 0.000 0.299 119 T C -1.558 173.014 174.700 -0.214 0.000 1.045 119 T CA -1.433 60.600 62.100 -0.112 0.000 1.071 119 T CB 1.090 69.923 68.868 -0.059 0.000 0.985 119 T HN 0.164 nan 8.240 nan 0.000 0.537 120 P HA -0.104 nan 4.420 nan 0.000 0.216 120 P C 1.210 178.426 177.300 -0.141 0.000 1.150 120 P CA 1.193 64.216 63.100 -0.127 0.000 0.843 120 P CB 0.034 31.686 31.700 -0.080 0.000 0.787 121 E N -0.543 119.594 120.200 -0.105 0.000 2.107 121 E HA -0.079 4.213 4.350 -0.098 0.000 0.191 121 E C 2.149 178.696 176.600 -0.087 0.000 0.982 121 E CA 1.227 57.578 56.400 -0.082 0.000 0.809 121 E CB -0.929 28.738 29.700 -0.054 0.000 0.756 121 E HN 0.133 nan 8.360 nan 0.000 0.459 122 A N 0.761 123.508 122.820 -0.122 0.000 1.908 122 A HA -0.286 3.975 4.320 -0.098 0.000 0.218 122 A C 2.062 179.561 177.584 -0.142 0.000 1.181 122 A CA 2.015 53.981 52.037 -0.119 0.000 0.627 122 A CB -0.912 18.013 19.000 -0.125 0.000 0.818 122 A HN 0.484 nan 8.150 nan 0.000 0.445 123 H N -1.403 117.358 119.070 -0.515 0.000 2.321 123 H HA -0.081 4.412 4.556 -0.104 0.000 0.300 123 H C 2.104 177.366 175.328 -0.110 0.000 1.087 123 H CA 1.403 57.168 56.048 -0.472 0.000 1.319 123 H CB 0.033 29.376 29.762 -0.698 0.000 1.379 123 H HN 0.228 nan 8.280 nan 0.000 0.501 124 V N -0.015 119.877 119.914 -0.037 0.000 2.343 124 V HA -0.226 3.835 4.120 -0.098 0.000 0.247 124 V C 2.287 178.408 176.094 0.045 0.000 1.051 124 V CA 2.259 64.540 62.300 -0.031 0.000 1.036 124 V CB -0.352 31.427 31.823 -0.075 0.000 0.654 124 V HN 0.455 nan 8.190 nan 0.000 0.451 125 S N -0.272 115.449 115.700 0.034 0.000 2.368 125 S HA -0.121 4.290 4.470 -0.098 0.000 0.224 125 S C 1.704 176.373 174.600 0.115 0.000 1.029 125 S CA 1.698 59.931 58.200 0.054 0.000 0.988 125 S CB -0.335 62.875 63.200 0.015 0.000 0.838 125 S HN 0.508 nan 8.310 nan 0.000 0.462 126 L N 1.963 123.273 121.223 0.144 0.000 2.093 126 L HA -0.051 4.231 4.340 -0.098 0.000 0.208 126 L C 1.824 178.865 176.870 0.285 0.000 1.085 126 L CA 1.696 56.671 54.840 0.225 0.000 0.755 126 L CB -0.606 41.619 42.059 0.276 0.000 0.904 126 L HN 0.143 nan 8.230 nan 0.000 0.435 127 D N -0.643 119.919 120.400 0.269 0.000 2.117 127 D HA -0.207 4.374 4.640 -0.098 0.000 0.197 127 D C 2.128 178.521 176.300 0.154 0.000 0.987 127 D CA 1.339 55.479 54.000 0.234 0.000 0.829 127 D CB 0.099 41.056 40.800 0.262 0.000 0.961 127 D HN 0.273 nan 8.370 nan 0.000 0.460 128 K N -0.814 119.667 120.400 0.134 0.000 2.063 128 K HA -0.149 4.112 4.320 -0.098 0.000 0.208 128 K C 2.109 178.778 176.600 0.114 0.000 1.048 128 K CA 1.165 57.509 56.287 0.095 0.000 0.928 128 K CB -0.372 32.174 32.500 0.078 0.000 0.713 128 K HN 0.240 nan 8.250 nan 0.000 0.442 129 F N 1.609 121.561 119.950 0.002 0.000 2.146 129 F HA -0.116 4.383 4.527 -0.046 0.000 0.298 129 F C 1.692 177.465 175.800 -0.046 0.000 1.096 129 F CA 1.177 59.160 58.000 -0.029 0.000 1.275 129 F CB -0.159 38.820 39.000 -0.035 0.000 1.008 129 F HN -0.123 nan 8.300 nan 0.000 0.480 130 L N -0.282 120.946 121.223 0.009 0.000 2.141 130 L HA -0.188 4.094 4.340 -0.098 0.000 0.209 130 L C 2.472 179.235 176.870 -0.179 0.000 1.094 130 L CA 1.197 55.934 54.840 -0.171 0.000 0.763 130 L CB -0.833 41.245 42.059 0.033 0.000 0.908 130 L HN 0.131 nan 8.230 nan 0.000 0.437 131 S N 0.039 115.688 115.700 -0.085 0.000 2.383 131 S HA -0.104 4.307 4.470 -0.098 0.000 0.227 131 S C 2.045 176.558 174.600 -0.144 0.000 1.026 131 S CA 1.184 59.337 58.200 -0.079 0.000 0.981 131 S CB -0.471 62.714 63.200 -0.025 0.000 0.818 131 S HN 0.605 nan 8.310 nan 0.000 0.472 132 G N 1.228 109.922 108.800 -0.177 0.000 2.408 132 G HA2 -0.115 3.786 3.960 -0.098 0.000 0.217 132 G HA3 -0.115 3.786 3.960 -0.098 0.000 0.217 132 G C 1.421 176.127 174.900 -0.323 0.000 1.150 132 G CA 0.730 45.705 45.100 -0.210 0.000 0.776 132 G HN 0.413 nan 8.290 nan 0.000 0.542 133 V N 1.546 121.163 119.914 -0.494 0.000 2.343 133 V HA -0.151 3.910 4.120 -0.098 0.000 0.247 133 V C 3.309 179.123 176.094 -0.466 0.000 1.051 133 V CA 2.001 63.981 62.300 -0.533 0.000 1.036 133 V CB -0.763 30.652 31.823 -0.679 0.000 0.654 133 V HN 0.464 nan 8.190 nan 0.000 0.451 134 A N -0.455 122.125 122.820 -0.401 0.000 1.933 134 A HA -0.173 4.088 4.320 -0.098 0.000 0.218 134 A C 2.138 179.527 177.584 -0.325 0.000 1.175 134 A CA 1.870 53.653 52.037 -0.423 0.000 0.628 134 A CB -0.510 18.391 19.000 -0.166 0.000 0.814 134 A HN 0.426 nan 8.150 nan 0.000 0.444 135 L N -0.418 120.672 121.223 -0.223 0.000 2.093 135 L HA 0.026 4.308 4.340 -0.098 0.000 0.208 135 L C 2.709 179.481 176.870 -0.163 0.000 1.085 135 L CA 1.900 56.646 54.840 -0.157 0.000 0.755 135 L CB -0.930 41.060 42.059 -0.116 0.000 0.904 135 L HN 0.352 nan 8.230 nan 0.000 0.435 136 A N -0.746 121.953 122.820 -0.202 0.000 1.902 136 A HA -0.159 4.103 4.320 -0.098 0.000 0.217 136 A C 2.240 179.708 177.584 -0.193 0.000 1.181 136 A CA 1.757 53.687 52.037 -0.178 0.000 0.623 136 A CB -0.807 18.075 19.000 -0.197 0.000 0.818 136 A HN 0.456 nan 8.150 nan 0.000 0.443 137 L N -0.866 120.161 121.223 -0.327 0.000 2.191 137 L HA -0.146 4.136 4.340 -0.098 0.000 0.212 137 L C 2.739 179.581 176.870 -0.047 0.000 1.103 137 L CA 0.841 55.483 54.840 -0.330 0.000 0.769 137 L CB -0.332 41.231 42.059 -0.828 0.000 0.908 137 L HN 0.431 nan 8.230 nan 0.000 0.438 138 A N -0.606 122.154 122.820 -0.101 0.000 2.238 138 A HA -0.115 4.146 4.320 -0.098 0.000 0.208 138 A C 2.044 179.707 177.584 0.132 0.000 1.177 138 A CA 0.789 52.800 52.037 -0.043 0.000 0.804 138 A CB -0.213 18.665 19.000 -0.204 0.000 0.823 138 A HN 0.364 nan 8.150 nan 0.000 0.482 139 E N 1.049 121.286 120.200 0.063 0.000 2.058 139 E HA -0.183 4.109 4.350 -0.098 0.000 0.194 139 E C 1.675 178.331 176.600 0.093 0.000 0.997 139 E CA 1.403 57.831 56.400 0.046 0.000 0.801 139 E CB -0.125 29.573 29.700 -0.004 0.000 0.746 139 E HN 0.399 nan 8.360 nan 0.000 0.450 140 R N -0.272 120.277 120.500 0.081 0.000 2.319 140 R HA -0.008 4.273 4.340 -0.098 0.000 0.204 140 R C 1.129 177.480 176.300 0.085 0.000 0.954 140 R CA 0.226 56.343 56.100 0.027 0.000 1.066 140 R CB -0.240 29.933 30.300 -0.211 0.000 0.991 140 R HN 0.374 nan 8.270 nan 0.000 0.486 141 Y N 0.951 121.258 120.300 0.012 0.000 2.365 141 Y HA -0.034 4.466 4.550 -0.083 0.000 0.293 141 Y C 1.379 177.327 175.900 0.080 0.000 1.119 141 Y CA 0.768 58.900 58.100 0.054 0.000 1.203 141 Y CB 0.335 38.823 38.460 0.046 0.000 1.026 141 Y HN 0.060 nan 8.280 nan 0.000 0.549 142 R N 0.000 120.633 120.500 0.222 0.000 2.786 142 R HA 0.000 4.281 4.340 -0.098 0.000 0.208 142 R CA 0.000 56.186 56.100 0.144 0.000 0.921 142 R CB 0.000 30.375 30.300 0.125 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535