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 2bj9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELIRFSISI PSKLLEKFDQ IIEEIGYENR SEAIRDLIRD FIIRHEWEVG DATA SEQUENCE NEEVAGTITI VYNHDEGDVV KALLDLQHEY LDEIISSLHV HMDEHNCLEV DATA SEQUENCE IVVKGEAKKI KMIADKLLSL KGVKHGKLVM TSTG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 E N 3.142 123.354 120.200 0.021 0.000 2.285 2 E HA 0.222 4.572 4.350 0.000 0.000 0.194 2 E C -0.322 176.296 176.600 0.030 0.000 0.997 2 E CA 0.868 57.282 56.400 0.024 0.000 0.845 2 E CB 0.316 30.029 29.700 0.021 0.000 0.782 2 E HN 0.560 nan 8.360 nan 0.000 0.491 3 L N 1.188 122.430 121.223 0.032 0.000 2.438 3 L HA 0.461 4.801 4.340 0.000 0.000 0.270 3 L C -0.488 176.414 176.870 0.054 0.000 0.972 3 L CA -0.500 54.364 54.840 0.041 0.000 0.831 3 L CB 2.256 44.332 42.059 0.029 0.000 1.273 3 L HN -0.188 nan 8.230 nan 0.000 0.405 4 I N 3.212 123.834 120.570 0.086 0.000 2.321 4 I HA 0.416 4.586 4.170 0.000 0.000 0.291 4 I C 0.027 176.254 176.117 0.184 0.000 0.998 4 I CA -0.429 60.944 61.300 0.122 0.000 1.227 4 I CB 1.654 39.731 38.000 0.127 0.000 1.368 4 I HN 0.568 nan 8.210 nan 0.000 0.466 5 R N 7.177 127.761 120.500 0.140 0.000 2.407 5 R HA 0.707 5.047 4.340 0.000 0.000 0.303 5 R C -1.385 175.037 176.300 0.203 0.000 0.981 5 R CA -0.299 55.850 56.100 0.082 0.000 0.905 5 R CB 1.089 31.398 30.300 0.016 0.000 1.099 5 R HN 0.580 nan 8.270 nan 0.000 0.459 6 F N -0.702 119.235 119.950 -0.021 0.000 2.741 6 F HA 0.579 5.107 4.527 0.001 0.000 0.313 6 F C -1.471 174.312 175.800 -0.029 0.000 1.153 6 F CA -1.059 56.926 58.000 -0.025 0.000 0.931 6 F CB 1.374 40.356 39.000 -0.030 0.000 1.335 6 F HN 0.262 nan 8.300 nan 0.000 0.460 7 S N 1.601 117.424 115.700 0.205 0.000 2.578 7 S HA 0.804 5.274 4.470 0.000 0.000 0.301 7 S C -1.182 173.510 174.600 0.153 0.000 1.091 7 S CA -0.730 57.512 58.200 0.070 0.000 1.032 7 S CB 1.703 64.926 63.200 0.039 0.000 1.064 7 S HN 0.779 nan 8.310 nan 0.000 0.508 8 I N 0.752 121.351 120.570 0.049 0.000 2.894 8 I HA 0.489 4.659 4.170 0.000 0.000 0.302 8 I C -1.187 174.926 176.117 -0.006 0.000 1.188 8 I CA -0.310 61.019 61.300 0.048 0.000 1.014 8 I CB 2.190 40.221 38.000 0.052 0.000 1.242 8 I HN 0.539 nan 8.210 nan 0.000 0.430 9 S N 6.544 122.236 115.700 -0.012 0.000 2.472 9 S HA 0.715 5.185 4.470 0.000 0.000 0.303 9 S C -0.644 173.933 174.600 -0.037 0.000 1.099 9 S CA -0.496 57.690 58.200 -0.023 0.000 1.077 9 S CB 1.318 64.508 63.200 -0.017 0.000 1.031 9 S HN 0.362 nan 8.310 nan 0.000 0.487 10 I N 2.741 123.287 120.570 -0.040 0.000 2.769 10 I HA 0.372 4.542 4.170 0.000 0.000 0.298 10 I C -2.499 173.599 176.117 -0.033 0.000 1.128 10 I CA -2.564 58.707 61.300 -0.048 0.000 1.031 10 I CB 2.130 40.089 38.000 -0.069 0.000 1.235 10 I HN 0.354 nan 8.210 nan 0.000 0.423 11 P HA 0.066 nan 4.420 nan 0.000 0.267 11 P C 0.807 178.099 177.300 -0.014 0.000 1.205 11 P CA -0.054 63.032 63.100 -0.022 0.000 0.765 11 P CB 0.788 32.473 31.700 -0.024 0.000 0.828 12 S N 3.614 119.309 115.700 -0.009 0.000 2.378 12 S HA -0.305 4.165 4.470 0.000 0.000 0.229 12 S C 1.710 176.314 174.600 0.006 0.000 1.052 12 S CA 1.269 59.469 58.200 -0.001 0.000 1.084 12 S CB -0.626 62.573 63.200 -0.002 0.000 0.950 12 S HN 0.326 nan 8.310 nan 0.000 0.440 13 K N 1.206 121.608 120.400 0.002 0.000 2.001 13 K HA -0.021 4.299 4.320 0.000 0.000 0.214 13 K C 2.229 178.839 176.600 0.016 0.000 1.050 13 K CA 1.446 57.737 56.287 0.007 0.000 0.934 13 K CB -1.243 31.258 32.500 0.002 0.000 0.718 13 K HN 0.459 nan 8.250 nan 0.000 0.443 14 L N 1.244 122.472 121.223 0.009 0.000 2.127 14 L HA -0.160 4.180 4.340 0.000 0.000 0.211 14 L C 2.194 179.091 176.870 0.045 0.000 1.089 14 L CA 1.200 56.048 54.840 0.014 0.000 0.757 14 L CB -0.395 41.654 42.059 -0.016 0.000 0.899 14 L HN 0.094 nan 8.230 nan 0.000 0.434 15 L N -0.690 120.557 121.223 0.040 0.000 2.095 15 L HA -0.112 4.228 4.340 0.000 0.000 0.204 15 L C 2.347 179.283 176.870 0.110 0.000 1.080 15 L CA 1.535 56.426 54.840 0.085 0.000 0.759 15 L CB -0.646 41.441 42.059 0.046 0.000 0.914 15 L HN 0.339 nan 8.230 nan 0.000 0.439 16 E N -0.359 119.877 120.200 0.060 0.000 2.070 16 E HA -0.330 4.021 4.350 0.000 0.000 0.197 16 E C 2.151 178.778 176.600 0.045 0.000 1.004 16 E CA 1.804 58.229 56.400 0.041 0.000 0.805 16 E CB -0.156 29.558 29.700 0.024 0.000 0.744 16 E HN 0.430 nan 8.360 nan 0.000 0.451 17 K N 0.174 120.610 120.400 0.059 0.000 2.025 17 K HA -0.165 4.155 4.320 0.000 0.000 0.207 17 K C 2.029 178.676 176.600 0.079 0.000 1.049 17 K CA 1.091 57.412 56.287 0.056 0.000 0.933 17 K CB -0.224 32.310 32.500 0.056 0.000 0.714 17 K HN 0.029 nan 8.250 nan 0.000 0.438 18 F N 2.378 122.314 119.950 -0.023 0.000 2.161 18 F HA -0.251 4.276 4.527 0.000 0.000 0.300 18 F C 1.656 177.442 175.800 -0.023 0.000 1.089 18 F CA 1.703 59.685 58.000 -0.029 0.000 1.282 18 F CB -0.180 38.794 39.000 -0.044 0.000 1.010 18 F HN 0.135 nan 8.300 nan 0.000 0.485 19 D N -0.133 120.222 120.400 -0.074 0.000 2.097 19 D HA -0.226 4.415 4.640 0.000 0.000 0.197 19 D C 2.227 178.436 176.300 -0.151 0.000 0.984 19 D CA 1.371 55.275 54.000 -0.160 0.000 0.826 19 D CB -0.605 40.177 40.800 -0.029 0.000 0.973 19 D HN 0.467 nan 8.370 nan 0.000 0.460 20 Q N 0.587 120.340 119.800 -0.079 0.000 2.112 20 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 20 Q C 2.350 178.303 176.000 -0.078 0.000 0.987 20 Q CA 1.172 56.940 55.803 -0.059 0.000 0.858 20 Q CB -0.107 28.615 28.738 -0.028 0.000 0.905 20 Q HN 0.320 nan 8.270 nan 0.000 0.420 21 I N 1.170 121.675 120.570 -0.108 0.000 2.163 21 I HA -0.273 3.898 4.170 0.000 0.000 0.240 21 I C 2.457 178.504 176.117 -0.117 0.000 1.081 21 I CA 1.136 62.377 61.300 -0.098 0.000 1.353 21 I CB -0.499 37.451 38.000 -0.082 0.000 1.054 21 I HN 0.323 nan 8.210 nan 0.000 0.407 22 I N -1.032 119.383 120.570 -0.258 0.000 2.850 22 I HA -0.187 3.984 4.170 0.000 0.000 0.266 22 I C 1.926 178.034 176.117 -0.016 0.000 1.257 22 I CA 1.423 62.646 61.300 -0.128 0.000 1.465 22 I CB -0.582 37.162 38.000 -0.427 0.000 1.091 22 I HN 0.298 nan 8.210 nan 0.000 0.467 23 E N 1.654 121.811 120.200 -0.072 0.000 2.060 23 E HA -0.131 4.219 4.350 0.000 0.000 0.189 23 E C 2.053 178.635 176.600 -0.030 0.000 0.974 23 E CA 1.014 57.390 56.400 -0.039 0.000 0.808 23 E CB -0.026 29.645 29.700 -0.047 0.000 0.768 23 E HN 0.597 nan 8.360 nan 0.000 0.453 24 E N 0.925 121.104 120.200 -0.035 0.000 2.058 24 E HA -0.203 4.148 4.350 0.000 0.000 0.194 24 E C 2.141 178.720 176.600 -0.036 0.000 0.997 24 E CA 1.026 57.407 56.400 -0.030 0.000 0.801 24 E CB -0.178 29.507 29.700 -0.026 0.000 0.746 24 E HN 0.282 nan 8.360 nan 0.000 0.450 25 I N -0.166 120.383 120.570 -0.034 0.000 2.361 25 I HA -0.154 4.016 4.170 0.000 0.000 0.251 25 I C 1.605 177.641 176.117 -0.135 0.000 1.133 25 I CA 1.142 62.399 61.300 -0.071 0.000 1.413 25 I CB -0.298 37.679 38.000 -0.039 0.000 1.073 25 I HN 0.357 nan 8.210 nan 0.000 0.424 26 G N -0.390 108.354 108.800 -0.094 0.000 2.135 26 G HA2 -0.246 3.714 3.960 0.000 0.000 0.183 26 G HA3 -0.246 3.714 3.960 0.000 0.000 0.183 26 G C -0.016 174.815 174.900 -0.115 0.000 1.004 26 G CA -0.677 44.360 45.100 -0.104 0.000 0.677 26 G HN 0.264 nan 8.290 nan 0.000 0.512 27 Y N 0.586 120.851 120.300 -0.058 0.000 2.336 27 Y HA 0.379 4.930 4.550 0.000 0.000 0.331 27 Y C 1.787 177.658 175.900 -0.049 0.000 1.211 27 Y CA 0.552 58.620 58.100 -0.052 0.000 1.346 27 Y CB 0.736 39.151 38.460 -0.074 0.000 1.271 27 Y HN 0.248 nan 8.280 nan 0.000 0.538 28 E N 0.968 121.261 120.200 0.156 0.000 2.190 28 E HA -0.049 4.301 4.350 0.000 0.000 0.191 28 E C -0.464 176.167 176.600 0.053 0.000 0.978 28 E CA 0.647 57.090 56.400 0.071 0.000 0.839 28 E CB 0.180 29.911 29.700 0.050 0.000 0.787 28 E HN 0.698 nan 8.360 nan 0.000 0.473 29 N N -1.986 116.750 118.700 0.061 0.000 2.708 29 N HA 0.193 4.933 4.740 0.000 0.000 0.257 29 N C -0.115 175.370 175.510 -0.041 0.000 1.373 29 N CA -0.779 52.275 53.050 0.006 0.000 0.843 29 N CB 0.878 39.366 38.487 0.001 0.000 1.503 29 N HN -0.283 nan 8.380 nan 0.000 0.504 30 R N -0.135 120.341 120.500 -0.040 0.000 2.152 30 R HA -0.042 4.298 4.340 0.000 0.000 0.232 30 R C 0.877 177.147 176.300 -0.049 0.000 1.117 30 R CA 1.464 57.557 56.100 -0.011 0.000 0.981 30 R CB -0.434 29.916 30.300 0.083 0.000 0.870 30 R HN 0.603 nan 8.270 nan 0.000 0.451 31 S N 1.012 116.672 115.700 -0.067 0.000 2.383 31 S HA -0.107 4.363 4.470 0.000 0.000 0.227 31 S C 1.644 176.203 174.600 -0.068 0.000 1.026 31 S CA 1.033 59.185 58.200 -0.080 0.000 0.981 31 S CB 0.005 63.160 63.200 -0.075 0.000 0.818 31 S HN 0.402 nan 8.310 nan 0.000 0.472 32 E N 1.529 121.693 120.200 -0.060 0.000 2.051 32 E HA -0.118 4.232 4.350 0.000 0.000 0.192 32 E C 2.437 178.934 176.600 -0.172 0.000 0.991 32 E CA 1.055 57.451 56.400 -0.007 0.000 0.799 32 E CB -0.296 29.515 29.700 0.186 0.000 0.748 32 E HN 0.492 nan 8.360 nan 0.000 0.449 33 A N 1.661 124.114 122.820 -0.611 0.000 1.841 33 A HA -0.211 4.110 4.320 0.000 0.000 0.216 33 A C 2.248 179.727 177.584 -0.175 0.000 1.199 33 A CA 1.443 53.007 52.037 -0.790 0.000 0.621 33 A CB -0.879 17.625 19.000 -0.827 0.000 0.835 33 A HN 0.151 nan 8.150 nan 0.000 0.445 34 I N -0.625 119.911 120.570 -0.057 0.000 2.248 34 I HA -0.306 3.865 4.170 0.000 0.000 0.248 34 I C 2.715 178.816 176.117 -0.027 0.000 1.107 34 I CA 1.772 63.044 61.300 -0.046 0.000 1.373 34 I CB -0.397 37.548 38.000 -0.091 0.000 1.055 34 I HN 0.444 nan 8.210 nan 0.000 0.418 35 R N 1.218 121.705 120.500 -0.021 0.000 2.080 35 R HA -0.229 4.112 4.340 0.000 0.000 0.236 35 R C 1.817 178.144 176.300 0.045 0.000 1.137 35 R CA 2.367 58.479 56.100 0.020 0.000 0.943 35 R CB -0.332 29.986 30.300 0.029 0.000 0.846 35 R HN 0.311 nan 8.270 nan 0.000 0.431 36 D N 0.895 121.329 120.400 0.057 0.000 2.097 36 D HA -0.166 4.475 4.640 0.000 0.000 0.195 36 D C 2.127 178.480 176.300 0.087 0.000 0.989 36 D CA 1.275 55.333 54.000 0.096 0.000 0.827 36 D CB -0.356 40.541 40.800 0.162 0.000 0.966 36 D HN 0.297 nan 8.370 nan 0.000 0.456 37 L N 0.486 121.748 121.223 0.066 0.000 2.043 37 L HA -0.193 4.147 4.340 0.000 0.000 0.212 37 L C 2.575 179.488 176.870 0.070 0.000 1.075 37 L CA 0.945 55.822 54.840 0.062 0.000 0.752 37 L CB -0.460 41.607 42.059 0.013 0.000 0.891 37 L HN 0.037 nan 8.230 nan 0.000 0.432 38 I N -0.657 119.941 120.570 0.047 0.000 2.315 38 I HA -0.264 3.907 4.170 0.000 0.000 0.248 38 I C 2.868 179.063 176.117 0.130 0.000 1.117 38 I CA 0.997 62.340 61.300 0.070 0.000 1.404 38 I CB -0.293 37.732 38.000 0.042 0.000 1.071 38 I HN 0.224 nan 8.210 nan 0.000 0.419 39 R N 1.162 121.719 120.500 0.095 0.000 2.070 39 R HA -0.208 4.132 4.340 0.000 0.000 0.233 39 R C 1.886 178.232 176.300 0.078 0.000 1.137 39 R CA 2.178 58.327 56.100 0.083 0.000 0.945 39 R CB -0.214 30.131 30.300 0.075 0.000 0.845 39 R HN 0.249 nan 8.270 nan 0.000 0.430 40 D N -0.128 120.326 120.400 0.090 0.000 2.149 40 D HA -0.195 4.445 4.640 0.000 0.000 0.198 40 D C 1.559 177.893 176.300 0.056 0.000 0.990 40 D CA 1.100 55.141 54.000 0.069 0.000 0.839 40 D CB -0.318 40.538 40.800 0.094 0.000 0.948 40 D HN 0.237 nan 8.370 nan 0.000 0.460 41 F N 1.388 121.313 119.950 -0.042 0.000 2.084 41 F HA -0.106 4.421 4.527 0.001 0.000 0.296 41 F C 2.207 177.965 175.800 -0.071 0.000 1.111 41 F CA 1.089 59.052 58.000 -0.061 0.000 1.224 41 F CB -0.389 38.540 39.000 -0.119 0.000 0.991 41 F HN -0.161 nan 8.300 nan 0.000 0.471 42 I N 0.321 120.881 120.570 -0.017 0.000 2.248 42 I HA -0.358 3.812 4.170 0.000 0.000 0.248 42 I C 2.340 178.324 176.117 -0.222 0.000 1.107 42 I CA 1.561 62.783 61.300 -0.129 0.000 1.373 42 I CB -0.513 37.495 38.000 0.013 0.000 1.055 42 I HN 0.244 nan 8.210 nan 0.000 0.418 43 I N 0.245 120.687 120.570 -0.213 0.000 2.163 43 I HA -0.248 3.922 4.170 0.000 0.000 0.240 43 I C 2.636 178.268 176.117 -0.808 0.000 1.081 43 I CA 1.326 62.436 61.300 -0.318 0.000 1.353 43 I CB -0.430 37.470 38.000 -0.167 0.000 1.054 43 I HN 0.092 nan 8.210 nan 0.000 0.407 44 R N -0.118 119.851 120.500 -0.886 0.000 2.200 44 R HA -0.151 4.189 4.340 0.000 0.000 0.234 44 R C 0.785 176.490 176.300 -0.990 0.000 1.127 44 R CA 1.015 56.303 56.100 -1.353 0.000 0.989 44 R CB -0.330 29.513 30.300 -0.761 0.000 0.869 44 R HN 0.447 nan 8.270 nan 0.000 0.459 45 H N -0.720 117.896 119.070 -0.756 0.000 2.577 45 H HA 0.197 4.753 4.556 0.001 0.000 0.306 45 H C 0.212 175.322 175.328 -0.364 0.000 1.109 45 H CA 0.094 55.809 56.048 -0.555 0.000 1.063 45 H CB 0.408 29.726 29.762 -0.741 0.000 1.535 45 H HN 0.203 nan 8.280 nan 0.000 0.532 46 E N -0.931 119.106 120.200 -0.273 0.000 2.603 46 E HA 0.017 4.368 4.350 0.000 0.000 0.218 46 E C -0.019 176.612 176.600 0.053 0.000 0.878 46 E CA -0.149 56.192 56.400 -0.098 0.000 1.348 46 E CB 0.488 30.138 29.700 -0.083 0.000 1.318 46 E HN 0.336 nan 8.360 nan 0.000 0.673 47 W N 3.352 124.609 121.300 -0.072 0.000 1.160 47 W HA 0.098 4.758 4.660 0.000 0.000 0.525 47 W C 0.557 177.037 176.519 -0.064 0.000 0.583 47 W CA -0.446 56.860 57.345 -0.064 0.000 2.494 47 W CB -1.528 27.888 29.460 -0.074 0.000 1.262 47 W HN 0.070 nan 8.180 nan 0.000 0.206 48 E N 1.406 121.688 120.200 0.136 0.000 2.652 48 E HA 0.087 4.438 4.350 0.000 0.000 0.255 48 E C -0.180 176.452 176.600 0.053 0.000 0.952 48 E CA 0.245 56.684 56.400 0.065 0.000 0.947 48 E CB 0.618 30.343 29.700 0.043 0.000 0.912 48 E HN 0.108 nan 8.360 nan 0.000 0.489 49 V N 2.988 122.922 119.914 0.033 0.000 2.547 49 V HA 0.798 4.918 4.120 0.000 0.000 0.299 49 V C 1.127 177.227 176.094 0.009 0.000 1.040 49 V CA -0.211 62.100 62.300 0.018 0.000 0.913 49 V CB 1.339 33.169 31.823 0.012 0.000 0.992 49 V HN 0.682 nan 8.190 nan 0.000 0.449 50 G N 2.404 111.207 108.800 0.004 0.000 2.519 50 G HA2 -0.046 3.915 3.960 0.000 0.000 0.161 50 G HA3 -0.046 3.915 3.960 0.000 0.000 0.161 50 G C 0.317 175.219 174.900 0.002 0.000 1.671 50 G CA 0.694 45.796 45.100 0.003 0.000 1.028 50 G HN 0.945 nan 8.290 nan 0.000 0.486 51 N N -0.510 118.191 118.700 0.001 0.000 2.451 51 N HA 0.204 4.944 4.740 0.000 0.000 0.271 51 N C -0.177 175.334 175.510 0.001 0.000 1.410 51 N CA -0.164 52.887 53.050 0.002 0.000 0.884 51 N CB 0.504 38.994 38.487 0.005 0.000 1.332 51 N HN 0.386 nan 8.380 nan 0.000 0.498 52 E N 0.079 120.278 120.200 -0.002 0.000 2.718 52 E HA 0.092 4.442 4.350 0.000 0.000 0.263 52 E C -0.129 176.470 176.600 -0.002 0.000 1.434 52 E CA 0.085 56.483 56.400 -0.003 0.000 1.106 52 E CB 0.309 30.005 29.700 -0.006 0.000 1.029 52 E HN 0.167 nan 8.360 nan 0.000 0.631 53 E N 0.259 120.457 120.200 -0.003 0.000 2.155 53 E HA 0.410 4.760 4.350 0.000 0.000 0.264 53 E C -1.407 175.191 176.600 -0.005 0.000 0.886 53 E CA -0.702 55.697 56.400 -0.002 0.000 0.752 53 E CB 0.827 30.526 29.700 -0.000 0.000 1.133 53 E HN 0.410 nan 8.360 nan 0.000 0.414 54 V N 0.854 120.764 119.914 -0.006 0.000 3.126 54 V HA 1.022 5.142 4.120 0.000 0.000 0.314 54 V C -0.601 175.488 176.094 -0.009 0.000 1.138 54 V CA -0.929 61.366 62.300 -0.009 0.000 1.034 54 V CB 1.736 33.552 31.823 -0.012 0.000 1.075 54 V HN 0.702 nan 8.190 nan 0.000 0.442 55 A N 0.448 123.262 122.820 -0.009 0.000 2.343 55 A HA 1.002 5.323 4.320 0.000 0.000 0.308 55 A C -0.000 177.577 177.584 -0.012 0.000 1.092 55 A CA 0.112 52.143 52.037 -0.009 0.000 0.751 55 A CB 1.056 20.052 19.000 -0.006 0.000 1.203 55 A HN 1.965 nan 8.150 nan 0.000 0.452 56 G N 0.111 108.902 108.800 -0.015 0.000 2.949 56 G HA2 0.795 4.755 3.960 0.000 0.000 0.285 56 G HA3 0.795 4.755 3.960 0.000 0.000 0.285 56 G C -0.643 174.246 174.900 -0.017 0.000 1.395 56 G CA -0.040 45.050 45.100 -0.017 0.000 0.901 56 G HN 1.428 nan 8.290 nan 0.000 0.519 57 T N -1.839 112.704 114.554 -0.018 0.000 2.991 57 T HA 0.631 4.981 4.350 0.000 0.000 0.303 57 T C -0.848 173.838 174.700 -0.023 0.000 1.015 57 T CA -0.485 61.605 62.100 -0.017 0.000 1.007 57 T CB 1.319 70.180 68.868 -0.012 0.000 1.034 57 T HN 0.430 nan 8.240 nan 0.000 0.446 58 I N 3.366 123.921 120.570 -0.025 0.000 2.359 58 I HA 0.287 4.457 4.170 0.000 0.000 0.284 58 I C 0.115 176.217 176.117 -0.024 0.000 1.018 58 I CA -0.655 60.627 61.300 -0.030 0.000 1.173 58 I CB 1.449 39.429 38.000 -0.034 0.000 1.326 58 I HN 0.686 nan 8.210 nan 0.000 0.462 59 T N 7.667 122.201 114.554 -0.034 0.000 2.771 59 T HA 0.591 4.941 4.350 0.000 0.000 0.291 59 T C -0.016 174.660 174.700 -0.040 0.000 0.954 59 T CA -0.245 61.835 62.100 -0.033 0.000 1.045 59 T CB 0.627 69.472 68.868 -0.037 0.000 0.917 59 T HN 0.484 nan 8.240 nan 0.000 0.484 60 I N -0.373 120.196 120.570 -0.002 0.000 2.828 60 I HA 0.895 5.066 4.170 0.000 0.000 0.302 60 I C -1.295 174.858 176.117 0.059 0.000 1.101 60 I CA -1.433 59.892 61.300 0.042 0.000 1.031 60 I CB 2.237 40.306 38.000 0.115 0.000 1.231 60 I HN 0.227 nan 8.210 nan 0.000 0.427 61 V N 4.736 124.709 119.914 0.097 0.000 2.577 61 V HA 0.612 4.733 4.120 0.000 0.000 0.303 61 V C -1.081 175.095 176.094 0.136 0.000 1.042 61 V CA -0.388 61.929 62.300 0.029 0.000 0.872 61 V CB 1.507 33.365 31.823 0.059 0.000 0.998 61 V HN 0.857 nan 8.190 nan 0.000 0.423 62 Y N 1.922 122.241 120.300 0.030 0.000 2.670 62 Y HA 0.625 5.175 4.550 0.000 0.000 0.334 62 Y C -0.788 175.161 175.900 0.081 0.000 1.185 62 Y CA -1.433 56.696 58.100 0.048 0.000 1.053 62 Y CB 1.546 40.032 38.460 0.044 0.000 1.298 62 Y HN 0.450 nan 8.280 nan 0.000 0.459 63 N N 1.632 120.503 118.700 0.286 0.000 2.462 63 N HA 0.062 4.802 4.740 0.000 0.000 0.242 63 N C 0.752 176.429 175.510 0.279 0.000 1.010 63 N CA -0.225 52.932 53.050 0.178 0.000 0.939 63 N CB 0.280 38.801 38.487 0.056 0.000 1.127 63 N HN 1.034 nan 8.380 nan 0.000 0.509 64 H N 1.929 121.203 119.070 0.341 0.000 2.521 64 H HA 0.002 4.558 4.556 0.000 0.000 0.286 64 H C -0.492 174.971 175.328 0.225 0.000 1.034 64 H CA 0.706 56.975 56.048 0.368 0.000 1.278 64 H CB 0.437 30.413 29.762 0.358 0.000 1.386 64 H HN 0.440 nan 8.280 nan 0.000 0.567 65 D N 0.888 121.086 120.400 -0.337 0.000 2.339 65 D HA 0.012 4.652 4.640 0.000 0.000 0.217 65 D C 0.387 176.652 176.300 -0.059 0.000 1.050 65 D CA 0.108 54.001 54.000 -0.178 0.000 0.856 65 D CB 0.508 41.214 40.800 -0.156 0.000 0.922 65 D HN 0.615 nan 8.370 nan 0.000 0.518 66 E N 0.252 120.437 120.200 -0.025 0.000 2.301 66 E HA 0.379 4.729 4.350 0.000 0.000 0.275 66 E C 1.091 177.695 176.600 0.007 0.000 1.030 66 E CA -0.216 56.174 56.400 -0.016 0.000 0.852 66 E CB 1.063 30.759 29.700 -0.006 0.000 1.060 66 E HN 0.083 nan 8.360 nan 0.000 0.401 67 G N 4.192 112.990 108.800 -0.003 0.000 2.629 67 G HA2 -0.355 3.606 3.960 0.000 0.000 0.335 67 G HA3 -0.355 3.606 3.960 0.000 0.000 0.335 67 G C 0.364 175.272 174.900 0.012 0.000 1.347 67 G CA 0.699 45.800 45.100 0.001 0.000 0.979 67 G HN 0.722 nan 8.290 nan 0.000 0.534 68 D N -0.738 119.667 120.400 0.009 0.000 2.720 68 D HA 0.355 4.996 4.640 0.000 0.000 0.285 68 D C 1.842 178.143 176.300 0.000 0.000 1.359 68 D CA 0.459 54.468 54.000 0.015 0.000 0.818 68 D CB 0.448 41.255 40.800 0.013 0.000 1.108 68 D HN 0.354 nan 8.370 nan 0.000 0.474 69 V N -0.080 119.826 119.914 -0.014 0.000 2.380 69 V HA -0.249 3.871 4.120 0.000 0.000 0.251 69 V C 2.019 178.043 176.094 -0.118 0.000 1.063 69 V CA 1.861 64.116 62.300 -0.075 0.000 1.055 69 V CB -0.127 31.635 31.823 -0.101 0.000 0.657 69 V HN 0.169 nan 8.190 nan 0.000 0.455 70 V N -0.011 119.879 119.914 -0.041 0.000 2.282 70 V HA -0.332 3.789 4.120 0.000 0.000 0.249 70 V C 2.476 178.573 176.094 0.006 0.000 1.057 70 V CA 2.802 65.100 62.300 -0.002 0.000 1.032 70 V CB -0.862 31.044 31.823 0.137 0.000 0.645 70 V HN 0.617 nan 8.190 nan 0.000 0.447 71 K N -0.121 120.293 120.400 0.023 0.000 2.076 71 K HA -0.030 4.290 4.320 0.000 0.000 0.204 71 K C 2.256 178.868 176.600 0.021 0.000 1.051 71 K CA 1.122 57.428 56.287 0.033 0.000 0.949 71 K CB -0.333 32.187 32.500 0.033 0.000 0.726 71 K HN 0.403 nan 8.250 nan 0.000 0.443 72 A N 1.272 124.090 122.820 -0.002 0.000 1.948 72 A HA -0.173 4.148 4.320 0.000 0.000 0.220 72 A C 2.050 179.629 177.584 -0.008 0.000 1.177 72 A CA 1.383 53.418 52.037 -0.004 0.000 0.636 72 A CB -0.623 18.364 19.000 -0.020 0.000 0.815 72 A HN 0.314 nan 8.150 nan 0.000 0.449 73 L N -0.970 120.224 121.223 -0.048 0.000 2.056 73 L HA -0.133 4.207 4.340 0.000 0.000 0.207 73 L C 2.591 179.462 176.870 0.001 0.000 1.078 73 L CA 0.917 55.721 54.840 -0.061 0.000 0.749 73 L CB -0.404 41.555 42.059 -0.167 0.000 0.901 73 L HN 0.389 nan 8.230 nan 0.000 0.433 74 L N -0.675 120.572 121.223 0.041 0.000 2.005 74 L HA -0.208 4.132 4.340 0.000 0.000 0.207 74 L C 2.261 179.252 176.870 0.201 0.000 1.072 74 L CA 1.129 56.041 54.840 0.122 0.000 0.744 74 L CB -0.634 41.527 42.059 0.169 0.000 0.895 74 L HN 0.238 nan 8.230 nan 0.000 0.433 75 D N 0.165 120.652 120.400 0.145 0.000 2.104 75 D HA -0.214 4.426 4.640 0.000 0.000 0.194 75 D C 2.008 178.384 176.300 0.127 0.000 0.994 75 D CA 1.180 55.259 54.000 0.132 0.000 0.830 75 D CB -0.243 40.598 40.800 0.068 0.000 0.959 75 D HN 0.114 nan 8.370 nan 0.000 0.452 76 L N 0.615 121.898 121.223 0.100 0.000 2.131 76 L HA -0.143 4.197 4.340 0.000 0.000 0.210 76 L C 1.955 178.934 176.870 0.182 0.000 1.092 76 L CA 1.647 56.565 54.840 0.130 0.000 0.759 76 L CB -0.336 41.778 42.059 0.091 0.000 0.903 76 L HN -0.001 nan 8.230 nan 0.000 0.435 77 Q N -1.647 118.209 119.800 0.094 0.000 2.187 77 Q HA -0.120 4.221 4.340 0.000 0.000 0.199 77 Q C 1.818 177.823 176.000 0.008 0.000 0.957 77 Q CA 0.991 56.817 55.803 0.038 0.000 0.857 77 Q CB -0.072 28.611 28.738 -0.091 0.000 0.929 77 Q HN 0.630 nan 8.270 nan 0.000 0.453 78 H N 0.557 119.673 119.070 0.076 0.000 2.559 78 H HA -0.014 4.542 4.556 0.000 0.000 0.273 78 H C 1.253 176.579 175.328 -0.004 0.000 1.000 78 H CA 0.796 56.866 56.048 0.038 0.000 1.195 78 H CB 0.426 30.199 29.762 0.018 0.000 1.368 78 H HN 0.404 nan 8.280 nan 0.000 0.592 79 E N 0.162 120.401 120.200 0.065 0.000 2.216 79 E HA -0.099 4.251 4.350 0.000 0.000 0.192 79 E C -0.163 176.207 176.600 -0.383 0.000 0.988 79 E CA 0.587 56.870 56.400 -0.195 0.000 0.834 79 E CB 0.225 29.725 29.700 -0.332 0.000 0.772 79 E HN 0.457 nan 8.360 nan 0.000 0.479 80 Y N 0.543 120.852 120.300 0.016 0.000 2.635 80 Y HA 0.251 4.801 4.550 -0.000 0.000 0.373 80 Y C 0.845 176.743 175.900 -0.004 0.000 1.000 80 Y CA -0.263 57.840 58.100 0.004 0.000 1.219 80 Y CB 0.156 38.614 38.460 -0.005 0.000 1.294 80 Y HN -0.085 nan 8.280 nan 0.000 0.612 81 L N -0.163 121.116 121.223 0.093 0.000 2.622 81 L HA -0.074 4.266 4.340 0.000 0.000 0.233 81 L C 0.946 177.853 176.870 0.062 0.000 1.156 81 L CA 0.869 55.750 54.840 0.067 0.000 0.866 81 L CB 0.030 42.130 42.059 0.067 0.000 0.980 81 L HN 0.506 nan 8.230 nan 0.000 0.448 82 D N 0.114 120.561 120.400 0.078 0.000 2.277 82 D HA -0.070 4.571 4.640 0.000 0.000 0.209 82 D C 1.648 177.985 176.300 0.061 0.000 0.970 82 D CA 0.817 54.855 54.000 0.063 0.000 0.874 82 D CB 0.381 41.218 40.800 0.062 0.000 0.982 82 D HN 0.334 nan 8.370 nan 0.000 0.504 83 E N 0.336 120.587 120.200 0.085 0.000 2.340 83 E HA 0.191 4.541 4.350 0.000 0.000 0.194 83 E C 0.539 177.153 176.600 0.023 0.000 0.996 83 E CA 0.117 56.545 56.400 0.047 0.000 0.869 83 E CB 0.695 30.417 29.700 0.037 0.000 0.835 83 E HN 0.209 nan 8.360 nan 0.000 0.493 84 I N 1.714 122.305 120.570 0.035 0.000 2.301 84 I HA 0.144 4.314 4.170 0.000 0.000 0.292 84 I C 0.763 176.883 176.117 0.006 0.000 1.046 84 I CA -0.128 61.178 61.300 0.009 0.000 1.282 84 I CB 0.868 38.868 38.000 0.001 0.000 1.409 84 I HN 0.021 nan 8.210 nan 0.000 0.484 85 I N 3.453 124.024 120.570 0.002 0.000 2.260 85 I HA -0.037 4.133 4.170 0.000 0.000 0.237 85 I C 0.835 176.953 176.117 0.002 0.000 1.075 85 I CA 1.048 62.351 61.300 0.004 0.000 1.376 85 I CB -0.004 37.999 38.000 0.004 0.000 1.107 85 I HN 0.495 nan 8.210 nan 0.000 0.420 86 S N -0.888 114.812 115.700 -0.000 0.000 2.688 86 S HA 0.552 5.022 4.470 0.000 0.000 0.275 86 S C -1.031 173.571 174.600 0.004 0.000 1.175 86 S CA -0.693 57.508 58.200 0.002 0.000 0.818 86 S CB 2.120 65.324 63.200 0.007 0.000 1.157 86 S HN 0.340 nan 8.310 nan 0.000 0.482 87 S N 0.704 116.412 115.700 0.013 0.000 2.572 87 S HA 0.671 5.141 4.470 0.000 0.000 0.274 87 S C -1.650 172.973 174.600 0.038 0.000 1.150 87 S CA -0.670 57.544 58.200 0.025 0.000 0.944 87 S CB 1.273 64.494 63.200 0.035 0.000 1.071 87 S HN 0.588 nan 8.310 nan 0.000 0.479 88 L N 3.398 124.641 121.223 0.032 0.000 2.275 88 L HA 0.604 4.944 4.340 0.000 0.000 0.288 88 L C -0.575 176.329 176.870 0.057 0.000 1.046 88 L CA -0.004 54.855 54.840 0.033 0.000 0.805 88 L CB 0.727 42.792 42.059 0.009 0.000 1.193 88 L HN 1.029 nan 8.230 nan 0.000 0.426 89 H N 3.806 122.829 119.070 -0.077 0.000 2.529 89 H HA 0.728 5.285 4.556 0.000 0.000 0.348 89 H C -1.598 173.578 175.328 -0.254 0.000 1.079 89 H CA -0.946 55.021 56.048 -0.134 0.000 1.198 89 H CB 1.635 31.329 29.762 -0.112 0.000 1.521 89 H HN 0.459 nan 8.280 nan 0.000 0.514 90 V N 5.915 125.810 119.914 -0.031 0.000 2.407 90 V HA 0.111 4.231 4.120 0.000 0.000 0.291 90 V C -0.408 175.639 176.094 -0.078 0.000 1.018 90 V CA -0.926 61.326 62.300 -0.079 0.000 0.842 90 V CB 1.119 32.903 31.823 -0.065 0.000 0.996 90 V HN 0.854 nan 8.190 nan 0.000 0.426 91 H N 6.543 125.709 119.070 0.160 0.000 3.086 91 H HA 0.211 4.768 4.556 0.001 0.000 0.265 91 H C 0.766 176.111 175.328 0.029 0.000 1.092 91 H CA -0.357 55.750 56.048 0.097 0.000 1.487 91 H CB 1.035 30.829 29.762 0.053 0.000 1.514 91 H HN 0.488 nan 8.280 nan 0.000 0.497 92 M N 1.789 121.446 119.600 0.094 0.000 2.200 92 M HA -0.049 4.431 4.480 0.000 0.000 0.265 92 M C 0.441 176.779 176.300 0.063 0.000 1.066 92 M CA 1.210 56.540 55.300 0.051 0.000 1.127 92 M CB -0.520 32.087 32.600 0.011 0.000 1.379 92 M HN 0.653 nan 8.290 nan 0.000 0.420 93 D N -2.974 117.474 120.400 0.080 0.000 2.992 93 D HA 0.049 4.689 4.640 0.000 0.000 0.349 93 D C 0.381 176.706 176.300 0.041 0.000 1.393 93 D CA -0.471 53.561 54.000 0.054 0.000 0.887 93 D CB 0.676 41.505 40.800 0.048 0.000 1.447 93 D HN -0.009 nan 8.370 nan 0.000 0.524 94 E N -1.324 118.859 120.200 -0.029 0.000 2.114 94 E HA -0.317 4.033 4.350 0.000 0.000 0.199 94 E C 0.961 177.456 176.600 -0.175 0.000 1.008 94 E CA 1.826 58.129 56.400 -0.161 0.000 0.810 94 E CB -0.024 29.488 29.700 -0.313 0.000 0.739 94 E HN 0.451 nan 8.360 nan 0.000 0.456 95 H N -1.275 117.859 119.070 0.108 0.000 2.594 95 H HA 0.185 4.741 4.556 0.000 0.000 0.274 95 H C 0.319 175.728 175.328 0.135 0.000 0.982 95 H CA -0.051 56.023 56.048 0.045 0.000 1.228 95 H CB 0.225 29.956 29.762 -0.052 0.000 1.447 95 H HN 0.045 nan 8.280 nan 0.000 0.485 96 N N 1.380 120.206 118.700 0.211 0.000 2.514 96 N HA 0.146 4.887 4.740 0.000 0.000 0.277 96 N C -0.366 175.158 175.510 0.024 0.000 1.126 96 N CA 0.169 53.276 53.050 0.095 0.000 0.978 96 N CB 1.552 40.069 38.487 0.050 0.000 1.106 96 N HN 0.099 nan 8.380 nan 0.000 0.461 97 C N 1.427 120.591 119.300 -0.227 0.000 2.779 97 C HA 0.612 5.073 4.460 0.000 0.000 0.314 97 C C 0.092 174.729 174.990 -0.588 0.000 1.231 97 C CA -0.869 57.881 59.018 -0.447 0.000 1.652 97 C CB 1.466 28.735 27.740 -0.786 0.000 2.198 97 C HN 0.627 nan 8.230 nan 0.000 0.483 98 L N 2.014 122.936 121.223 -0.502 0.000 2.381 98 L HA 0.642 4.982 4.340 0.000 0.000 0.274 98 L C -0.673 175.984 176.870 -0.356 0.000 0.988 98 L CA 0.100 54.746 54.840 -0.323 0.000 0.824 98 L CB 1.361 43.325 42.059 -0.158 0.000 1.263 98 L HN 0.860 nan 8.230 nan 0.000 0.410 99 E N 3.481 123.557 120.200 -0.207 0.000 2.248 99 E HA 0.577 4.927 4.350 0.000 0.000 0.267 99 E C -1.835 174.751 176.600 -0.023 0.000 0.877 99 E CA -0.726 55.613 56.400 -0.101 0.000 0.759 99 E CB 2.537 32.255 29.700 0.030 0.000 1.182 99 E HN 0.425 nan 8.360 nan 0.000 0.418 100 V N 5.626 125.533 119.914 -0.012 0.000 2.448 100 V HA 0.456 4.576 4.120 0.000 0.000 0.295 100 V C -0.266 175.831 176.094 0.004 0.000 1.025 100 V CA -0.617 61.680 62.300 -0.006 0.000 0.859 100 V CB 1.457 33.274 31.823 -0.010 0.000 0.988 100 V HN 0.616 nan 8.190 nan 0.000 0.431 101 I N 4.833 125.402 120.570 -0.001 0.000 2.389 101 I HA 0.449 4.619 4.170 0.000 0.000 0.288 101 I C -0.459 175.651 176.117 -0.010 0.000 0.999 101 I CA -0.859 60.439 61.300 -0.003 0.000 1.129 101 I CB 2.029 40.024 38.000 -0.008 0.000 1.288 101 I HN 0.267 nan 8.210 nan 0.000 0.444 102 V N 7.039 126.948 119.914 -0.008 0.000 2.465 102 V HA 0.465 4.586 4.120 0.000 0.000 0.279 102 V C 0.166 176.254 176.094 -0.011 0.000 1.045 102 V CA -0.486 61.809 62.300 -0.009 0.000 0.938 102 V CB 1.488 33.308 31.823 -0.004 0.000 0.986 102 V HN 0.570 nan 8.190 nan 0.000 0.467 103 V N 2.462 122.367 119.914 -0.015 0.000 3.040 103 V HA 0.903 5.024 4.120 0.000 0.000 0.312 103 V C -0.896 175.190 176.094 -0.012 0.000 1.115 103 V CA -1.078 61.212 62.300 -0.016 0.000 0.998 103 V CB 2.218 34.022 31.823 -0.032 0.000 1.042 103 V HN 0.987 nan 8.190 nan 0.000 0.433 104 K N 1.380 121.776 120.400 -0.007 0.000 2.525 104 K HA 0.955 5.275 4.320 0.000 0.000 0.254 104 K C -0.401 176.199 176.600 0.001 0.000 0.934 104 K CA -0.108 56.177 56.287 -0.003 0.000 0.802 104 K CB 2.075 34.575 32.500 0.001 0.000 1.295 104 K HN 1.884 nan 8.250 nan 0.000 0.433 105 G N 1.410 110.210 108.800 -0.001 0.000 2.344 105 G HA2 0.087 4.047 3.960 0.000 0.000 0.282 105 G HA3 0.087 4.047 3.960 0.000 0.000 0.282 105 G C -1.672 173.229 174.900 0.001 0.000 1.281 105 G CA -1.004 44.099 45.100 0.005 0.000 0.877 105 G HN 0.552 nan 8.290 nan 0.000 0.494 106 E N 0.904 121.107 120.200 0.005 0.000 2.265 106 E HA 0.386 4.737 4.350 0.000 0.000 0.272 106 E C 1.489 178.086 176.600 -0.006 0.000 1.067 106 E CA 0.271 56.672 56.400 0.002 0.000 0.900 106 E CB 1.464 31.170 29.700 0.009 0.000 1.017 106 E HN 0.777 nan 8.360 nan 0.000 0.431 107 A N 4.948 127.763 122.820 -0.008 0.000 1.985 107 A HA -0.340 3.980 4.320 0.000 0.000 0.223 107 A C 2.032 179.607 177.584 -0.016 0.000 1.189 107 A CA 2.101 54.130 52.037 -0.013 0.000 0.658 107 A CB -0.323 18.672 19.000 -0.009 0.000 0.820 107 A HN 0.626 nan 8.150 nan 0.000 0.464 108 K N -0.567 119.827 120.400 -0.009 0.000 2.062 108 K HA -0.122 4.198 4.320 0.000 0.000 0.205 108 K C 2.199 178.789 176.600 -0.016 0.000 1.051 108 K CA 1.594 57.875 56.287 -0.009 0.000 0.941 108 K CB -0.193 32.307 32.500 0.001 0.000 0.719 108 K HN 0.470 nan 8.250 nan 0.000 0.440 109 K N 0.429 120.822 120.400 -0.013 0.000 2.148 109 K HA -0.068 4.253 4.320 0.000 0.000 0.204 109 K C 1.976 178.530 176.600 -0.076 0.000 1.050 109 K CA 0.721 56.995 56.287 -0.022 0.000 0.942 109 K CB 0.109 32.616 32.500 0.011 0.000 0.724 109 K HN 0.087 nan 8.250 nan 0.000 0.446 110 I N 1.682 122.213 120.570 -0.065 0.000 2.252 110 I HA -0.226 3.945 4.170 0.000 0.000 0.245 110 I C 2.250 178.311 176.117 -0.092 0.000 1.102 110 I CA 1.332 62.580 61.300 -0.088 0.000 1.385 110 I CB -0.972 36.994 38.000 -0.056 0.000 1.064 110 I HN 0.142 nan 8.210 nan 0.000 0.414 111 K N 1.134 121.494 120.400 -0.066 0.000 2.147 111 K HA -0.157 4.163 4.320 0.000 0.000 0.205 111 K C 2.124 178.687 176.600 -0.063 0.000 1.049 111 K CA 1.319 57.570 56.287 -0.061 0.000 0.936 111 K CB -0.376 32.095 32.500 -0.048 0.000 0.722 111 K HN 0.143 nan 8.250 nan 0.000 0.446 112 M N 0.076 119.634 119.600 -0.070 0.000 2.175 112 M HA -0.101 4.379 4.480 0.000 0.000 0.264 112 M C 1.763 177.991 176.300 -0.121 0.000 1.063 112 M CA 1.574 56.833 55.300 -0.067 0.000 1.119 112 M CB -0.160 32.410 32.600 -0.049 0.000 1.377 112 M HN 0.221 nan 8.290 nan 0.000 0.415 113 I N 0.427 120.864 120.570 -0.220 0.000 2.163 113 I HA -0.221 3.949 4.170 0.000 0.000 0.240 113 I C 2.672 178.690 176.117 -0.165 0.000 1.081 113 I CA 1.125 62.234 61.300 -0.318 0.000 1.353 113 I CB -0.774 36.940 38.000 -0.478 0.000 1.054 113 I HN 0.303 nan 8.210 nan 0.000 0.407 114 A N 0.734 123.483 122.820 -0.119 0.000 1.917 114 A HA -0.274 4.046 4.320 0.000 0.000 0.219 114 A C 1.961 179.526 177.584 -0.031 0.000 1.182 114 A CA 2.308 54.305 52.037 -0.068 0.000 0.633 114 A CB -0.675 18.292 19.000 -0.056 0.000 0.819 114 A HN 0.396 nan 8.150 nan 0.000 0.448 115 D N -0.407 119.983 120.400 -0.016 0.000 2.144 115 D HA -0.092 4.548 4.640 0.000 0.000 0.200 115 D C 1.753 178.063 176.300 0.017 0.000 0.978 115 D CA 0.972 54.991 54.000 0.032 0.000 0.833 115 D CB -0.213 40.620 40.800 0.056 0.000 0.961 115 D HN 0.201 nan 8.370 nan 0.000 0.470 116 K N 0.615 121.008 120.400 -0.012 0.000 2.209 116 K HA -0.024 4.296 4.320 0.000 0.000 0.204 116 K C 2.258 178.854 176.600 -0.008 0.000 1.048 116 K CA 0.222 56.507 56.287 -0.004 0.000 0.940 116 K CB -0.324 32.173 32.500 -0.005 0.000 0.729 116 K HN 0.266 nan 8.250 nan 0.000 0.451 117 L N -0.218 120.991 121.223 -0.023 0.000 2.013 117 L HA -0.132 4.208 4.340 0.000 0.000 0.204 117 L C 2.043 178.907 176.870 -0.011 0.000 1.081 117 L CA 0.532 55.358 54.840 -0.024 0.000 0.751 117 L CB -0.557 41.481 42.059 -0.036 0.000 0.901 117 L HN -0.012 nan 8.230 nan 0.000 0.440 118 L N 0.204 121.428 121.223 0.003 0.000 2.270 118 L HA -0.234 4.107 4.340 0.000 0.000 0.217 118 L C 2.674 179.558 176.870 0.023 0.000 1.107 118 L CA 1.901 56.752 54.840 0.019 0.000 0.772 118 L CB -1.005 41.077 42.059 0.039 0.000 0.902 118 L HN 0.403 nan 8.230 nan 0.000 0.439 119 S N -1.905 113.806 115.700 0.019 0.000 2.478 119 S HA 0.092 4.562 4.470 0.000 0.000 0.222 119 S C 0.900 175.497 174.600 -0.005 0.000 1.008 119 S CA -0.310 57.895 58.200 0.009 0.000 0.928 119 S CB -0.552 62.657 63.200 0.015 0.000 0.781 119 S HN 0.247 nan 8.310 nan 0.000 0.518 120 L N 2.265 123.483 121.223 -0.008 0.000 2.543 120 L HA 0.120 4.461 4.340 0.000 0.000 0.285 120 L C 0.609 177.469 176.870 -0.016 0.000 1.236 120 L CA -0.036 54.794 54.840 -0.017 0.000 0.871 120 L CB 0.199 42.238 42.059 -0.034 0.000 1.121 120 L HN 0.258 nan 8.230 nan 0.000 0.501 121 K N 1.797 122.186 120.400 -0.017 0.000 2.379 121 K HA 0.317 4.638 4.320 0.000 0.000 0.284 121 K C 0.806 177.400 176.600 -0.009 0.000 1.044 121 K CA 0.769 57.047 56.287 -0.014 0.000 0.974 121 K CB 0.486 32.977 32.500 -0.016 0.000 0.962 121 K HN 0.780 nan 8.250 nan 0.000 0.474 122 G N 2.234 111.039 108.800 0.008 0.000 2.284 122 G HA2 -0.200 3.760 3.960 0.000 0.000 0.201 122 G HA3 -0.200 3.760 3.960 0.000 0.000 0.201 122 G C -0.432 174.518 174.900 0.084 0.000 0.998 122 G CA -0.128 44.992 45.100 0.033 0.000 0.651 122 G HN 0.507 nan 8.290 nan 0.000 0.489 123 V N 3.583 123.532 119.914 0.059 0.000 2.339 123 V HA 0.303 4.423 4.120 0.000 0.000 0.261 123 V C 1.487 177.644 176.094 0.106 0.000 1.058 123 V CA -0.282 62.083 62.300 0.108 0.000 0.897 123 V CB 1.243 33.097 31.823 0.052 0.000 1.052 123 V HN 0.218 nan 8.190 nan 0.000 0.480 124 K N 2.504 122.986 120.400 0.137 0.000 2.097 124 K HA -0.018 4.302 4.320 0.000 0.000 0.206 124 K C 0.750 177.460 176.600 0.182 0.000 1.049 124 K CA 1.251 57.609 56.287 0.119 0.000 0.933 124 K CB 0.077 32.639 32.500 0.104 0.000 0.717 124 K HN 0.823 nan 8.250 nan 0.000 0.442 125 H N -2.136 116.965 119.070 0.052 0.000 2.967 125 H HA 0.426 4.982 4.556 0.001 0.000 0.318 125 H C -1.163 174.198 175.328 0.055 0.000 1.375 125 H CA -0.024 56.051 56.048 0.045 0.000 1.132 125 H CB 1.876 31.659 29.762 0.035 0.000 1.848 125 H HN 0.220 nan 8.280 nan 0.000 0.524 126 G N 1.928 110.318 108.800 -0.684 0.000 2.325 126 G HA2 0.353 4.314 3.960 0.000 0.000 0.297 126 G HA3 0.353 4.314 3.960 0.000 0.000 0.297 126 G C -2.230 172.445 174.900 -0.376 0.000 1.448 126 G CA -0.786 44.057 45.100 -0.429 0.000 0.838 126 G HN 0.422 nan 8.290 nan 0.000 0.579 127 K N -0.503 119.776 120.400 -0.201 0.000 2.532 127 K HA 0.643 4.963 4.320 0.000 0.000 0.265 127 K C -1.429 175.136 176.600 -0.058 0.000 0.948 127 K CA -0.820 55.404 56.287 -0.104 0.000 0.842 127 K CB 2.767 35.222 32.500 -0.076 0.000 1.392 127 K HN 0.663 nan 8.250 nan 0.000 0.436 128 L N 0.797 121.996 121.223 -0.040 0.000 2.344 128 L HA 0.639 4.979 4.340 0.000 0.000 0.272 128 L C -1.163 175.694 176.870 -0.021 0.000 1.035 128 L CA -0.504 54.315 54.840 -0.035 0.000 0.807 128 L CB 1.850 43.883 42.059 -0.043 0.000 1.237 128 L HN 0.341 nan 8.230 nan 0.000 0.442 129 V N 5.334 125.237 119.914 -0.018 0.000 2.532 129 V HA 0.447 4.567 4.120 0.000 0.000 0.294 129 V C -0.218 175.869 176.094 -0.011 0.000 1.036 129 V CA -0.424 61.871 62.300 -0.008 0.000 0.876 129 V CB 1.329 33.149 31.823 -0.005 0.000 1.012 129 V HN 0.827 nan 8.190 nan 0.000 0.432 130 M N 2.864 122.459 119.600 -0.009 0.000 2.537 130 M HA 0.748 5.228 4.480 0.000 0.000 0.324 130 M C -0.301 175.993 176.300 -0.010 0.000 1.187 130 M CA -0.351 54.942 55.300 -0.012 0.000 0.993 130 M CB 2.367 34.959 32.600 -0.013 0.000 1.666 130 M HN 0.633 nan 8.290 nan 0.000 0.461 131 T N 0.350 114.897 114.554 -0.011 0.000 3.159 131 T HA 0.209 4.559 4.350 0.000 0.000 0.343 131 T C -1.541 173.152 174.700 -0.011 0.000 1.364 131 T CA -0.520 61.573 62.100 -0.012 0.000 1.102 131 T CB 1.469 70.331 68.868 -0.010 0.000 1.263 131 T HN 0.630 nan 8.240 nan 0.000 0.477 132 S N 3.922 119.614 115.700 -0.013 0.000 2.400 132 S HA 0.471 4.942 4.470 0.000 0.000 0.295 132 S C 0.983 175.577 174.600 -0.010 0.000 1.113 132 S CA -0.221 57.972 58.200 -0.011 0.000 1.064 132 S CB -0.329 62.864 63.200 -0.013 0.000 0.990 132 S HN 0.973 nan 8.310 nan 0.000 0.502 133 T N 3.022 117.571 114.554 -0.008 0.000 2.623 133 T HA 0.475 4.826 4.350 0.000 0.000 0.359 133 T C 0.762 175.458 174.700 -0.007 0.000 1.077 133 T CA 0.010 62.106 62.100 -0.007 0.000 1.075 133 T CB 0.162 69.027 68.868 -0.005 0.000 0.999 133 T HN 0.947 nan 8.240 nan 0.000 0.548 134 G N 0.000 108.796 108.800 -0.006 0.000 5.446 134 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 134 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 134 G CA 0.000 nan 45.100 nan 0.000 0.502 134 G HN 0.000 nan 8.290 nan 0.000 0.925