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 3jv8_1_U DATA FIRST_RESID 2 DATA SEQUENCE VFEGHLVGTG LKVGVVVGRF NEFITSKLLG GALDGLKRHG VEENDIDVAW DATA SEQUENCE VPGAFEIPLI AKKMANSGKY DAVITLGTVI RGATTHYDYV CNEVAKGVAS DATA SEQUENCE LSLQTDIPVI FGVLTTETIE QAIERAGTKA GNKGYESAVA AIEMAHLSKH DATA SEQUENCE WA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.923 176.094 -0.286 0.000 1.182 2 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 2 V CB 0.000 31.778 31.823 -0.075 0.000 1.184 3 F N 1.149 121.089 119.950 -0.016 0.000 2.627 3 F HA 0.592 5.119 4.527 0.000 0.000 0.344 3 F C 0.814 176.631 175.800 0.029 0.000 1.505 3 F CA 0.207 58.209 58.000 0.003 0.000 1.111 3 F CB 1.103 40.079 39.000 -0.040 0.000 1.585 3 F HN 0.743 nan 8.300 nan 0.000 0.582 4 E N 0.402 120.668 120.200 0.110 0.000 2.397 4 E HA 0.699 5.049 4.350 0.000 0.000 0.254 4 E C 0.340 177.003 176.600 0.105 0.000 1.231 4 E CA -0.142 56.306 56.400 0.079 0.000 0.954 4 E CB 0.459 30.165 29.700 0.010 0.000 1.024 4 E HN 0.501 nan 8.360 nan 0.000 0.481 5 G N 0.132 108.974 108.800 0.070 0.000 2.590 5 G HA2 0.487 4.447 3.960 0.000 0.000 0.310 5 G HA3 0.487 4.447 3.960 0.000 0.000 0.310 5 G C -0.394 174.521 174.900 0.026 0.000 1.347 5 G CA -0.479 44.682 45.100 0.102 0.000 0.963 5 G HN 0.595 nan 8.290 nan 0.000 0.494 6 H N 0.661 119.688 119.070 -0.071 0.000 2.994 6 H HA -0.006 4.550 4.556 0.000 0.000 0.374 6 H C 0.177 175.352 175.328 -0.255 0.000 1.305 6 H CA 0.710 56.593 56.048 -0.274 0.000 1.431 6 H CB 1.767 31.065 29.762 -0.773 0.000 1.399 6 H HN 0.310 nan 8.280 nan 0.000 0.609 7 L N 1.941 123.114 121.223 -0.084 0.000 3.086 7 L HA 0.147 4.487 4.340 0.000 0.000 0.274 7 L C -0.384 176.511 176.870 0.042 0.000 1.184 7 L CA 0.387 55.203 54.840 -0.040 0.000 1.002 7 L CB 0.760 42.819 42.059 0.001 0.000 1.383 7 L HN 0.175 nan 8.230 nan 0.000 0.582 8 V N 0.622 120.553 119.914 0.027 0.000 2.385 8 V HA 0.506 4.626 4.120 0.000 0.000 0.269 8 V C 1.136 177.240 176.094 0.017 0.000 1.043 8 V CA -0.012 62.326 62.300 0.063 0.000 0.906 8 V CB 0.778 32.656 31.823 0.092 0.000 0.995 8 V HN 0.294 nan 8.190 nan 0.000 0.467 9 G N 2.426 111.286 108.800 0.100 0.000 4.084 9 G HA2 0.117 4.077 3.960 0.000 0.000 0.293 9 G HA3 0.117 4.077 3.960 0.000 0.000 0.293 9 G C 0.979 175.945 174.900 0.111 0.000 1.303 9 G CA 0.096 45.281 45.100 0.141 0.000 1.289 9 G HN 0.652 nan 8.290 nan 0.000 0.609 10 T N 0.468 115.080 114.554 0.097 0.000 2.624 10 T HA -0.118 4.232 4.350 0.000 0.000 0.268 10 T C 1.851 176.581 174.700 0.050 0.000 1.041 10 T CA 1.898 64.037 62.100 0.064 0.000 1.159 10 T CB 0.027 68.923 68.868 0.048 0.000 0.863 10 T HN 0.392 nan 8.240 nan 0.000 0.434 11 G N 0.732 109.560 108.800 0.047 0.000 4.912 11 G HA2 0.574 4.534 3.960 0.000 0.000 0.307 11 G HA3 0.574 4.534 3.960 0.000 0.000 0.307 11 G C -0.381 174.523 174.900 0.007 0.000 1.381 11 G CA -0.402 44.709 45.100 0.019 0.000 1.057 11 G HN 0.322 nan 8.290 nan 0.000 0.593 12 L N -0.369 120.869 121.223 0.025 0.000 2.332 12 L HA 0.618 4.958 4.340 0.000 0.000 0.269 12 L C -0.079 176.805 176.870 0.024 0.000 1.016 12 L CA -1.042 53.807 54.840 0.016 0.000 0.809 12 L CB 2.244 44.326 42.059 0.039 0.000 1.280 12 L HN -0.000 nan 8.230 nan 0.000 0.447 13 K N 1.525 121.942 120.400 0.028 0.000 2.572 13 K HA 0.499 4.819 4.320 0.000 0.000 0.244 13 K C -1.409 175.289 176.600 0.163 0.000 0.965 13 K CA -0.427 55.898 56.287 0.063 0.000 0.943 13 K CB 2.030 34.525 32.500 -0.008 0.000 1.154 13 K HN 0.204 nan 8.250 nan 0.000 0.447 14 V N 1.289 121.301 119.914 0.162 0.000 2.547 14 V HA 0.629 4.749 4.120 0.000 0.000 0.299 14 V C 0.479 176.620 176.094 0.079 0.000 1.040 14 V CA -0.867 61.500 62.300 0.111 0.000 0.913 14 V CB 1.839 33.667 31.823 0.008 0.000 0.992 14 V HN 0.851 nan 8.190 nan 0.000 0.449 15 G N 2.431 111.069 108.800 -0.270 0.000 2.530 15 G HA2 0.631 4.591 3.960 0.000 0.000 0.316 15 G HA3 0.631 4.591 3.960 0.000 0.000 0.316 15 G C -1.263 173.376 174.900 -0.436 0.000 1.298 15 G CA -0.430 44.242 45.100 -0.714 0.000 0.948 15 G HN 0.538 nan 8.290 nan 0.000 0.486 16 V N 1.827 121.541 119.914 -0.333 0.000 2.581 16 V HA 0.580 4.700 4.120 0.000 0.000 0.303 16 V C -0.318 175.594 176.094 -0.303 0.000 1.041 16 V CA -0.717 61.416 62.300 -0.278 0.000 0.907 16 V CB 1.972 33.651 31.823 -0.240 0.000 0.994 16 V HN 0.527 nan 8.190 nan 0.000 0.442 17 V N 4.912 124.662 119.914 -0.274 0.000 2.380 17 V HA 0.466 4.586 4.120 0.000 0.000 0.286 17 V C -0.376 175.554 176.094 -0.273 0.000 1.015 17 V CA -0.449 61.697 62.300 -0.256 0.000 0.834 17 V CB 1.687 33.408 31.823 -0.171 0.000 1.009 17 V HN 0.615 nan 8.190 nan 0.000 0.428 18 V N 3.194 122.864 119.914 -0.406 0.000 2.581 18 V HA 0.779 4.899 4.120 0.000 0.000 0.303 18 V C 0.770 176.793 176.094 -0.119 0.000 1.041 18 V CA -0.487 61.577 62.300 -0.394 0.000 0.907 18 V CB 2.066 33.391 31.823 -0.830 0.000 0.994 18 V HN 0.866 nan 8.190 nan 0.000 0.442 19 G N 2.188 111.019 108.800 0.052 0.000 2.332 19 G HA2 0.399 4.359 3.960 0.000 0.000 0.310 19 G HA3 0.399 4.359 3.960 0.000 0.000 0.310 19 G C 0.530 175.656 174.900 0.376 0.000 1.123 19 G CA -0.499 44.730 45.100 0.216 0.000 0.873 19 G HN 0.703 nan 8.290 nan 0.000 0.460 20 R N 1.200 121.949 120.500 0.414 0.000 2.092 20 R HA -0.052 4.288 4.340 0.000 0.000 0.231 20 R C 0.500 176.956 176.300 0.260 0.000 1.119 20 R CA 0.230 56.526 56.100 0.325 0.000 0.970 20 R CB -0.149 30.245 30.300 0.158 0.000 0.864 20 R HN 0.470 nan 8.270 nan 0.000 0.440 21 F N 2.945 122.983 119.950 0.147 0.000 2.623 21 F HA -0.099 4.428 4.527 0.000 0.000 0.383 21 F C 0.586 176.465 175.800 0.132 0.000 1.077 21 F CA 0.267 58.340 58.000 0.122 0.000 1.268 21 F CB 0.153 39.224 39.000 0.119 0.000 1.053 21 F HN 0.178 nan 8.300 nan 0.000 0.571 22 N N 2.658 121.642 118.700 0.473 0.000 2.780 22 N HA -0.255 4.485 4.740 0.000 0.000 0.248 22 N C 1.337 177.013 175.510 0.277 0.000 1.102 22 N CA 1.174 54.441 53.050 0.362 0.000 0.697 22 N CB -1.355 37.349 38.487 0.361 0.000 1.028 22 N HN 0.878 nan 8.380 nan 0.000 0.554 23 E N -0.527 119.804 120.200 0.217 0.000 2.171 23 E HA -0.202 4.148 4.350 0.000 0.000 0.197 23 E C 1.563 178.274 176.600 0.185 0.000 0.997 23 E CA 0.956 57.468 56.400 0.187 0.000 0.810 23 E CB -0.166 29.579 29.700 0.076 0.000 0.738 23 E HN 0.522 nan 8.360 nan 0.000 0.467 24 F N 0.588 120.579 119.950 0.069 0.000 2.192 24 F HA -0.238 4.289 4.527 0.000 0.000 0.301 24 F C 1.787 177.628 175.800 0.069 0.000 1.079 24 F CA 1.086 59.120 58.000 0.056 0.000 1.303 24 F CB 0.193 39.221 39.000 0.047 0.000 1.024 24 F HN 0.101 nan 8.300 nan 0.000 0.494 25 I N -0.784 119.949 120.570 0.271 0.000 2.899 25 I HA -0.101 4.069 4.170 0.000 0.000 0.257 25 I C 2.617 178.806 176.117 0.119 0.000 1.115 25 I CA 1.532 62.943 61.300 0.184 0.000 1.451 25 I CB -1.783 36.335 38.000 0.196 0.000 1.251 25 I HN 0.139 nan 8.210 nan 0.000 0.456 26 T N -1.461 113.183 114.554 0.151 0.000 2.881 26 T HA -0.159 4.191 4.350 0.000 0.000 0.270 26 T C 2.113 176.904 174.700 0.151 0.000 1.068 26 T CA 1.791 63.973 62.100 0.137 0.000 1.131 26 T CB -0.482 68.501 68.868 0.191 0.000 0.871 26 T HN 0.184 nan 8.240 nan 0.000 0.479 27 S N 1.865 117.665 115.700 0.167 0.000 2.363 27 S HA -0.127 4.343 4.470 0.000 0.000 0.218 27 S C 1.954 176.599 174.600 0.073 0.000 1.035 27 S CA 1.302 59.595 58.200 0.155 0.000 1.043 27 S CB -0.425 62.809 63.200 0.057 0.000 0.986 27 S HN 0.658 nan 8.310 nan 0.000 0.423 28 K N 0.445 120.849 120.400 0.008 0.000 2.555 28 K HA 0.053 4.373 4.320 0.000 0.000 0.193 28 K C 1.518 178.127 176.600 0.016 0.000 1.032 28 K CA 0.261 56.543 56.287 -0.008 0.000 1.004 28 K CB -0.108 32.361 32.500 -0.053 0.000 0.804 28 K HN 0.296 nan 8.250 nan 0.000 0.496 29 L N 0.361 121.602 121.223 0.030 0.000 2.354 29 L HA 0.049 4.389 4.340 0.000 0.000 0.212 29 L C 1.605 178.478 176.870 0.005 0.000 1.091 29 L CA 0.749 55.602 54.840 0.021 0.000 0.828 29 L CB 0.039 42.110 42.059 0.020 0.000 0.973 29 L HN 0.040 nan 8.230 nan 0.000 0.461 30 L N -0.364 120.863 121.223 0.008 0.000 2.478 30 L HA 0.199 4.539 4.340 0.000 0.000 0.223 30 L C 2.029 178.906 176.870 0.010 0.000 1.140 30 L CA 1.279 56.106 54.840 -0.023 0.000 0.842 30 L CB -0.988 41.053 42.059 -0.030 0.000 0.953 30 L HN 0.229 nan 8.230 nan 0.000 0.452 31 G N -1.113 107.705 108.800 0.030 0.000 2.708 31 G HA2 -0.075 3.885 3.960 0.000 0.000 0.210 31 G HA3 -0.075 3.885 3.960 0.000 0.000 0.210 31 G C 1.326 176.265 174.900 0.064 0.000 1.141 31 G CA 0.417 45.540 45.100 0.039 0.000 0.788 31 G HN 0.551 nan 8.290 nan 0.000 0.531 32 G N 0.394 109.233 108.800 0.066 0.000 2.539 32 G HA2 0.261 4.221 3.960 0.000 0.000 0.215 32 G HA3 0.261 4.221 3.960 0.000 0.000 0.215 32 G C 1.777 176.720 174.900 0.072 0.000 1.141 32 G CA 1.171 46.342 45.100 0.118 0.000 0.806 32 G HN 0.492 nan 8.290 nan 0.000 0.533 33 A N 0.732 123.562 122.820 0.017 0.000 1.844 33 A HA 0.159 4.479 4.320 0.000 0.000 0.214 33 A C 1.355 178.962 177.584 0.037 0.000 1.217 33 A CA 0.794 52.829 52.037 -0.003 0.000 0.644 33 A CB -0.899 18.082 19.000 -0.032 0.000 0.850 33 A HN 0.364 nan 8.150 nan 0.000 0.456 34 L N -1.084 120.165 121.223 0.043 0.000 2.468 34 L HA 0.192 4.532 4.340 0.000 0.000 0.253 34 L C 0.319 177.243 176.870 0.091 0.000 1.237 34 L CA 1.130 56.006 54.840 0.060 0.000 0.823 34 L CB -0.276 41.812 42.059 0.047 0.000 1.124 34 L HN 0.618 nan 8.230 nan 0.000 0.504 35 D N 0.573 121.027 120.400 0.090 0.000 2.860 35 D HA -0.206 4.434 4.640 0.000 0.000 0.229 35 D C 0.508 176.941 176.300 0.223 0.000 1.169 35 D CA 1.182 55.245 54.000 0.105 0.000 0.737 35 D CB -0.856 39.978 40.800 0.058 0.000 1.080 35 D HN 0.846 nan 8.370 nan 0.000 0.424 36 G N -1.724 107.228 108.800 0.253 0.000 3.128 36 G HA2 0.124 4.084 3.960 0.000 0.000 0.158 36 G HA3 0.124 4.084 3.960 0.000 0.000 0.158 36 G C 1.311 176.354 174.900 0.237 0.000 1.289 36 G CA 0.222 45.542 45.100 0.367 0.000 0.829 36 G HN 0.261 nan 8.290 nan 0.000 0.618 37 L N 1.086 122.368 121.223 0.098 0.000 2.046 37 L HA 0.018 4.358 4.340 0.000 0.000 0.208 37 L C 2.787 179.726 176.870 0.116 0.000 1.077 37 L CA 1.809 56.688 54.840 0.066 0.000 0.747 37 L CB -0.242 41.830 42.059 0.020 0.000 0.896 37 L HN 0.271 nan 8.230 nan 0.000 0.432 38 K N 0.669 121.130 120.400 0.102 0.000 2.002 38 K HA -0.190 4.130 4.320 0.000 0.000 0.209 38 K C 2.186 178.837 176.600 0.085 0.000 1.048 38 K CA 1.500 57.836 56.287 0.082 0.000 0.930 38 K CB -0.011 32.528 32.500 0.065 0.000 0.714 38 K HN 0.221 nan 8.250 nan 0.000 0.438 39 R N -0.850 119.710 120.500 0.100 0.000 2.285 39 R HA -0.081 4.259 4.340 0.000 0.000 0.213 39 R C 1.360 177.638 176.300 -0.038 0.000 1.068 39 R CA 1.010 57.131 56.100 0.035 0.000 1.004 39 R CB -0.197 30.126 30.300 0.039 0.000 0.873 39 R HN 0.383 nan 8.270 nan 0.000 0.467 40 H N -1.459 117.638 119.070 0.046 0.000 2.551 40 H HA 0.176 4.732 4.556 0.000 0.000 0.271 40 H C 1.238 176.580 175.328 0.024 0.000 0.984 40 H CA 0.733 56.797 56.048 0.028 0.000 1.164 40 H CB 1.161 30.922 29.762 -0.001 0.000 1.437 40 H HN 0.417 nan 8.280 nan 0.000 0.550 41 G N -0.388 108.478 108.800 0.111 0.000 2.541 41 G HA2 -0.265 3.695 3.960 0.000 0.000 0.201 41 G HA3 -0.265 3.695 3.960 0.000 0.000 0.201 41 G C 0.052 174.993 174.900 0.069 0.000 1.026 41 G CA -0.111 45.035 45.100 0.077 0.000 0.687 41 G HN 0.155 nan 8.290 nan 0.000 0.492 42 V N 2.288 122.250 119.914 0.079 0.000 2.790 42 V HA 0.293 4.413 4.120 0.000 0.000 0.304 42 V C 0.977 177.101 176.094 0.050 0.000 1.142 42 V CA 0.984 63.321 62.300 0.061 0.000 1.282 42 V CB 1.148 33.004 31.823 0.055 0.000 0.877 42 V HN 0.577 nan 8.190 nan 0.000 0.504 43 E N 2.941 123.166 120.200 0.041 0.000 2.373 43 E HA 0.080 4.430 4.350 0.000 0.000 0.267 43 E C 0.957 177.579 176.600 0.036 0.000 1.032 43 E CA -0.013 56.408 56.400 0.034 0.000 0.889 43 E CB 1.077 30.793 29.700 0.027 0.000 0.984 43 E HN 0.699 nan 8.360 nan 0.000 0.425 44 E N 3.657 123.877 120.200 0.034 0.000 2.147 44 E HA -0.320 4.030 4.350 0.000 0.000 0.199 44 E C 1.245 177.867 176.600 0.036 0.000 1.005 44 E CA 2.296 58.716 56.400 0.034 0.000 0.810 44 E CB -0.145 29.573 29.700 0.030 0.000 0.736 44 E HN 0.696 nan 8.360 nan 0.000 0.460 45 N N -0.902 117.817 118.700 0.032 0.000 2.416 45 N HA -0.091 4.649 4.740 0.000 0.000 0.177 45 N C 0.313 175.846 175.510 0.039 0.000 1.036 45 N CA 0.667 53.737 53.050 0.033 0.000 0.901 45 N CB 0.097 38.598 38.487 0.024 0.000 0.976 45 N HN 0.082 nan 8.380 nan 0.000 0.444 46 D N 0.649 121.072 120.400 0.039 0.000 2.338 46 D HA 0.128 4.768 4.640 0.000 0.000 0.239 46 D C -0.240 176.113 176.300 0.089 0.000 1.095 46 D CA 0.450 54.479 54.000 0.047 0.000 0.888 46 D CB 0.249 41.069 40.800 0.034 0.000 0.899 46 D HN 0.376 nan 8.370 nan 0.000 0.525 47 I N 1.078 121.697 120.570 0.081 0.000 2.382 47 I HA 0.179 4.349 4.170 0.000 0.000 0.286 47 I C -0.226 175.939 176.117 0.081 0.000 1.002 47 I CA -0.687 60.661 61.300 0.080 0.000 1.135 47 I CB 1.718 39.740 38.000 0.038 0.000 1.288 47 I HN -0.372 nan 8.210 nan 0.000 0.448 48 D N 5.644 126.108 120.400 0.107 0.000 2.269 48 D HA 0.572 5.212 4.640 0.000 0.000 0.244 48 D C -0.693 175.569 176.300 -0.064 0.000 0.992 48 D CA -0.271 53.772 54.000 0.071 0.000 0.894 48 D CB 3.240 44.163 40.800 0.204 0.000 1.248 48 D HN 0.048 nan 8.370 nan 0.000 0.468 49 V N 0.739 120.611 119.914 -0.069 0.000 2.588 49 V HA 0.662 4.782 4.120 0.000 0.000 0.304 49 V C -0.406 175.579 176.094 -0.182 0.000 1.042 49 V CA -0.841 61.346 62.300 -0.189 0.000 0.877 49 V CB 1.759 33.446 31.823 -0.227 0.000 0.996 49 V HN 0.695 nan 8.190 nan 0.000 0.425 50 A N 4.154 126.816 122.820 -0.262 0.000 2.304 50 A HA 0.729 5.049 4.320 0.000 0.000 0.314 50 A C -1.320 176.136 177.584 -0.214 0.000 1.187 50 A CA -0.447 51.502 52.037 -0.148 0.000 0.810 50 A CB 0.475 19.417 19.000 -0.097 0.000 1.183 50 A HN 0.832 nan 8.150 nan 0.000 0.487 51 W N 3.014 124.318 121.300 0.006 0.000 2.332 51 W HA 0.471 5.131 4.660 -0.000 0.000 0.306 51 W C 0.355 176.890 176.519 0.027 0.000 1.149 51 W CA -0.346 57.009 57.345 0.016 0.000 1.271 51 W CB 1.616 31.087 29.460 0.018 0.000 1.243 51 W HN 0.675 nan 8.180 nan 0.000 0.459 52 V N 2.460 122.520 119.914 0.244 0.000 2.975 52 V HA 0.529 4.649 4.120 0.000 0.000 0.318 52 V C -1.937 174.288 176.094 0.218 0.000 1.077 52 V CA -2.529 59.881 62.300 0.183 0.000 1.000 52 V CB 1.525 33.418 31.823 0.116 0.000 1.066 52 V HN 0.327 nan 8.190 nan 0.000 0.452 53 P HA 0.123 nan 4.420 nan 0.000 0.216 53 P C 0.643 178.095 177.300 0.254 0.000 1.153 53 P CA 2.083 65.297 63.100 0.190 0.000 0.858 53 P CB -0.045 31.753 31.700 0.163 0.000 0.789 54 G N -3.802 105.147 108.800 0.249 0.000 2.495 54 G HA2 0.425 4.385 3.960 0.000 0.000 0.294 54 G HA3 0.425 4.385 3.960 0.000 0.000 0.294 54 G C 0.464 175.475 174.900 0.184 0.000 1.397 54 G CA -0.070 45.190 45.100 0.266 0.000 0.790 54 G HN 0.037 nan 8.290 nan 0.000 0.486 55 A N -0.535 122.364 122.820 0.131 0.000 1.927 55 A HA -0.033 4.287 4.320 0.000 0.000 0.220 55 A C 2.113 179.761 177.584 0.106 0.000 1.185 55 A CA 2.562 54.647 52.037 0.080 0.000 0.639 55 A CB -0.696 18.320 19.000 0.027 0.000 0.820 55 A HN 1.051 nan 8.150 nan 0.000 0.451 56 F N 0.675 120.635 119.950 0.017 0.000 2.202 56 F HA -0.156 4.371 4.527 0.000 0.000 0.301 56 F C 1.641 177.459 175.800 0.030 0.000 1.082 56 F CA 2.016 60.025 58.000 0.016 0.000 1.313 56 F CB -0.052 38.960 39.000 0.020 0.000 1.024 56 F HN 0.266 nan 8.300 nan 0.000 0.495 57 E N -0.210 120.143 120.200 0.254 0.000 2.445 57 E HA 0.077 4.427 4.350 0.000 0.000 0.189 57 E C 1.855 178.502 176.600 0.078 0.000 1.069 57 E CA 0.183 56.689 56.400 0.177 0.000 0.871 57 E CB -0.342 29.461 29.700 0.172 0.000 0.991 57 E HN 0.471 nan 8.360 nan 0.000 0.481 58 I N 1.244 121.835 120.570 0.034 0.000 3.030 58 I HA -0.045 4.125 4.170 0.000 0.000 0.270 58 I C -0.860 175.241 176.117 -0.026 0.000 1.211 58 I CA 0.136 61.435 61.300 -0.002 0.000 1.479 58 I CB -0.492 37.502 38.000 -0.009 0.000 1.105 58 I HN 0.099 nan 8.210 nan 0.000 0.447 59 P HA -0.153 nan 4.420 nan 0.000 0.217 59 P C 1.893 179.173 177.300 -0.032 0.000 1.154 59 P CA 1.080 64.145 63.100 -0.058 0.000 0.841 59 P CB 0.084 31.716 31.700 -0.113 0.000 0.788 60 L N -0.038 121.178 121.223 -0.012 0.000 1.994 60 L HA -0.078 4.262 4.340 0.000 0.000 0.208 60 L C 2.446 179.321 176.870 0.008 0.000 1.071 60 L CA 1.820 56.665 54.840 0.008 0.000 0.745 60 L CB -1.366 40.715 42.059 0.036 0.000 0.892 60 L HN -0.198 nan 8.230 nan 0.000 0.431 61 I N -0.502 120.073 120.570 0.009 0.000 2.546 61 I HA -0.159 4.011 4.170 0.000 0.000 0.255 61 I C 2.407 178.509 176.117 -0.025 0.000 1.163 61 I CA 0.839 62.141 61.300 0.002 0.000 1.457 61 I CB -0.468 37.539 38.000 0.010 0.000 1.092 61 I HN 0.362 nan 8.210 nan 0.000 0.434 62 A N 0.733 123.531 122.820 -0.037 0.000 2.067 62 A HA -0.213 4.107 4.320 0.000 0.000 0.219 62 A C 2.370 179.929 177.584 -0.041 0.000 1.158 62 A CA 1.423 53.424 52.037 -0.059 0.000 0.661 62 A CB -0.343 18.624 19.000 -0.056 0.000 0.801 62 A HN 0.353 nan 8.150 nan 0.000 0.452 63 K N 0.240 120.627 120.400 -0.021 0.000 2.044 63 K HA -0.034 4.286 4.320 0.000 0.000 0.204 63 K C 1.194 177.800 176.600 0.010 0.000 1.049 63 K CA 1.130 57.413 56.287 -0.007 0.000 0.945 63 K CB -0.147 32.351 32.500 -0.004 0.000 0.724 63 K HN 0.315 nan 8.250 nan 0.000 0.440 64 K N 0.225 120.634 120.400 0.014 0.000 2.632 64 K HA 0.020 4.340 4.320 0.000 0.000 0.196 64 K C 1.315 177.945 176.600 0.051 0.000 1.023 64 K CA 0.321 56.628 56.287 0.032 0.000 1.098 64 K CB 0.175 32.694 32.500 0.032 0.000 0.862 64 K HN 0.309 nan 8.250 nan 0.000 0.504 65 M N -1.534 118.089 119.600 0.038 0.000 2.564 65 M HA 0.091 4.571 4.480 0.000 0.000 0.254 65 M C 1.922 178.309 176.300 0.145 0.000 1.299 65 M CA 0.302 55.646 55.300 0.072 0.000 1.143 65 M CB 0.442 32.972 32.600 -0.116 0.000 1.427 65 M HN 0.155 nan 8.290 nan 0.000 0.538 66 A N 0.748 123.605 122.820 0.061 0.000 1.970 66 A HA -0.028 4.292 4.320 0.000 0.000 0.216 66 A C 1.503 179.135 177.584 0.079 0.000 1.170 66 A CA 1.334 53.413 52.037 0.071 0.000 0.645 66 A CB -0.831 18.175 19.000 0.010 0.000 0.816 66 A HN 0.560 nan 8.150 nan 0.000 0.447 67 N N 0.318 119.056 118.700 0.064 0.000 2.494 67 N HA -0.096 4.644 4.740 0.000 0.000 0.182 67 N C 1.588 177.134 175.510 0.061 0.000 1.076 67 N CA 0.854 53.938 53.050 0.056 0.000 0.908 67 N CB -0.009 38.502 38.487 0.041 0.000 0.967 67 N HN 0.608 nan 8.380 nan 0.000 0.449 68 S N -0.081 115.669 115.700 0.084 0.000 2.515 68 S HA 0.053 4.523 4.470 0.000 0.000 0.231 68 S C 1.665 176.282 174.600 0.028 0.000 0.987 68 S CA 0.534 58.772 58.200 0.064 0.000 0.936 68 S CB -0.195 63.066 63.200 0.100 0.000 0.766 68 S HN 0.367 nan 8.310 nan 0.000 0.528 69 G N 1.919 110.749 108.800 0.050 0.000 2.212 69 G HA2 -0.377 3.583 3.960 0.000 0.000 0.267 69 G HA3 -0.377 3.583 3.960 0.000 0.000 0.267 69 G C 0.609 175.478 174.900 -0.052 0.000 1.002 69 G CA 0.823 45.939 45.100 0.025 0.000 0.729 69 G HN 0.637 nan 8.290 nan 0.000 0.517 70 K N -1.018 119.285 120.400 -0.162 0.000 2.356 70 K HA 0.225 4.545 4.320 0.000 0.000 0.195 70 K C 0.037 176.301 176.600 -0.559 0.000 1.037 70 K CA 0.146 56.173 56.287 -0.434 0.000 1.014 70 K CB 0.181 32.266 32.500 -0.692 0.000 0.815 70 K HN 0.441 nan 8.250 nan 0.000 0.507 71 Y N 0.440 120.726 120.300 -0.024 0.000 2.429 71 Y HA 0.203 4.753 4.550 -0.000 0.000 0.342 71 Y C 0.541 176.405 175.900 -0.060 0.000 1.004 71 Y CA -1.155 56.922 58.100 -0.040 0.000 1.075 71 Y CB 1.632 40.066 38.460 -0.044 0.000 1.214 71 Y HN -0.093 nan 8.280 nan 0.000 0.455 72 D N 1.393 121.835 120.400 0.070 0.000 2.234 72 D HA 0.155 4.795 4.640 0.000 0.000 0.205 72 D C 0.238 176.506 176.300 -0.053 0.000 0.962 72 D CA 0.993 54.976 54.000 -0.028 0.000 0.855 72 D CB 0.350 41.121 40.800 -0.048 0.000 0.951 72 D HN 0.539 nan 8.370 nan 0.000 0.500 73 A N -0.251 122.567 122.820 -0.003 0.000 2.594 73 A HA 0.542 4.862 4.320 0.000 0.000 0.295 73 A C -1.379 176.171 177.584 -0.058 0.000 1.071 73 A CA -0.596 51.412 52.037 -0.049 0.000 0.685 73 A CB 1.760 20.721 19.000 -0.067 0.000 1.285 73 A HN -0.121 nan 8.150 nan 0.000 0.405 74 V N 2.623 122.478 119.914 -0.097 0.000 2.378 74 V HA 0.398 4.518 4.120 0.000 0.000 0.288 74 V C -0.332 175.680 176.094 -0.137 0.000 1.016 74 V CA -0.193 62.013 62.300 -0.157 0.000 0.840 74 V CB 1.207 32.934 31.823 -0.160 0.000 0.994 74 V HN 0.694 nan 8.190 nan 0.000 0.431 75 I N 3.563 124.038 120.570 -0.158 0.000 2.365 75 I HA 0.343 4.513 4.170 0.000 0.000 0.291 75 I C 0.441 176.462 176.117 -0.160 0.000 1.004 75 I CA 0.065 61.279 61.300 -0.143 0.000 1.311 75 I CB 1.655 39.570 38.000 -0.143 0.000 1.401 75 I HN 0.538 nan 8.210 nan 0.000 0.491 76 T N 7.267 121.735 114.554 -0.143 0.000 2.772 76 T HA 0.594 4.944 4.350 0.000 0.000 0.288 76 T C -0.707 173.870 174.700 -0.205 0.000 0.994 76 T CA -0.401 61.607 62.100 -0.153 0.000 0.951 76 T CB 0.279 69.094 68.868 -0.088 0.000 0.933 76 T HN 0.187 nan 8.240 nan 0.000 0.447 77 L N 4.001 125.105 121.223 -0.198 0.000 2.333 77 L HA 1.002 5.342 4.340 0.000 0.000 0.269 77 L C 0.632 177.414 176.870 -0.146 0.000 1.010 77 L CA -0.055 54.670 54.840 -0.192 0.000 0.818 77 L CB 1.929 43.880 42.059 -0.179 0.000 1.306 77 L HN 0.936 nan 8.230 nan 0.000 0.430 78 G N -0.009 108.723 108.800 -0.113 0.000 2.313 78 G HA2 0.505 4.465 3.960 0.000 0.000 0.296 78 G HA3 0.505 4.465 3.960 0.000 0.000 0.296 78 G C -1.692 173.196 174.900 -0.021 0.000 1.356 78 G CA -0.482 44.597 45.100 -0.034 0.000 0.833 78 G HN 0.488 nan 8.290 nan 0.000 0.552 79 T N -0.453 114.126 114.554 0.041 0.000 2.993 79 T HA 0.642 4.992 4.350 0.000 0.000 0.312 79 T C -1.009 173.723 174.700 0.055 0.000 1.115 79 T CA -0.430 61.702 62.100 0.055 0.000 1.027 79 T CB 1.930 70.861 68.868 0.106 0.000 1.116 79 T HN 0.970 nan 8.240 nan 0.000 0.464 80 V N 4.050 123.992 119.914 0.047 0.000 2.638 80 V HA 0.648 4.768 4.120 0.000 0.000 0.306 80 V C -0.785 175.439 176.094 0.217 0.000 1.052 80 V CA -0.808 61.518 62.300 0.044 0.000 0.885 80 V CB 1.876 33.648 31.823 -0.086 0.000 0.999 80 V HN 0.798 nan 8.190 nan 0.000 0.424 81 I N 3.181 123.901 120.570 0.250 0.000 2.608 81 I HA 0.533 4.703 4.170 0.000 0.000 0.295 81 I C 0.194 176.406 176.117 0.158 0.000 1.049 81 I CA -0.956 60.481 61.300 0.229 0.000 1.063 81 I CB 1.966 40.036 38.000 0.116 0.000 1.248 81 I HN 0.428 nan 8.210 nan 0.000 0.424 82 R N 2.889 123.227 120.500 -0.269 0.000 2.523 82 R HA 0.092 4.432 4.340 0.000 0.000 0.281 82 R C 0.296 176.510 176.300 -0.145 0.000 0.969 82 R CA 0.288 56.063 56.100 -0.542 0.000 1.093 82 R CB 0.371 30.320 30.300 -0.583 0.000 0.917 82 R HN 0.957 nan 8.270 nan 0.000 0.408 83 G N 0.863 109.634 108.800 -0.049 0.000 2.849 83 G HA2 0.407 4.367 3.960 0.000 0.000 0.174 83 G HA3 0.407 4.367 3.960 0.000 0.000 0.174 83 G C 0.338 175.234 174.900 -0.006 0.000 1.370 83 G CA 0.337 45.447 45.100 0.017 0.000 1.040 83 G HN 0.555 nan 8.290 nan 0.000 0.582 84 A N -1.261 121.573 122.820 0.022 0.000 2.115 84 A HA 0.394 4.714 4.320 0.000 0.000 0.211 84 A C 1.494 179.099 177.584 0.036 0.000 1.169 84 A CA 1.601 53.648 52.037 0.015 0.000 0.787 84 A CB -0.536 18.473 19.000 0.016 0.000 0.858 84 A HN 0.936 nan 8.150 nan 0.000 0.474 85 T N -3.272 111.325 114.554 0.072 0.000 2.944 85 T HA 0.384 4.734 4.350 0.000 0.000 0.284 85 T C 0.869 175.659 174.700 0.150 0.000 1.010 85 T CA 0.340 62.507 62.100 0.111 0.000 1.025 85 T CB 1.098 70.047 68.868 0.135 0.000 1.079 85 T HN 0.286 nan 8.240 nan 0.000 0.516 86 T N -2.163 112.492 114.554 0.170 0.000 3.215 86 T HA -0.022 4.328 4.350 0.000 0.000 0.254 86 T C 1.415 176.235 174.700 0.200 0.000 1.149 86 T CA 0.776 62.953 62.100 0.130 0.000 1.042 86 T CB -0.951 67.973 68.868 0.093 0.000 0.966 86 T HN 0.878 nan 8.240 nan 0.000 0.534 87 H N 0.461 119.670 119.070 0.231 0.000 2.387 87 H HA -0.166 4.390 4.556 0.000 0.000 0.299 87 H C 1.799 177.251 175.328 0.207 0.000 1.099 87 H CA 1.913 58.127 56.048 0.277 0.000 1.315 87 H CB -0.549 29.311 29.762 0.165 0.000 1.380 87 H HN 0.604 nan 8.280 nan 0.000 0.513 88 Y N 0.864 121.203 120.300 0.065 0.000 2.256 88 Y HA -0.244 4.306 4.550 0.000 0.000 0.288 88 Y C 1.667 177.502 175.900 -0.108 0.000 1.155 88 Y CA 1.832 59.919 58.100 -0.023 0.000 1.203 88 Y CB -0.131 38.329 38.460 0.001 0.000 0.980 88 Y HN 0.302 nan 8.280 nan 0.000 0.530 89 D N -0.375 119.980 120.400 -0.074 0.000 2.091 89 D HA -0.185 4.455 4.640 0.000 0.000 0.199 89 D C 1.902 177.990 176.300 -0.353 0.000 0.980 89 D CA 1.767 55.599 54.000 -0.280 0.000 0.831 89 D CB -0.776 39.792 40.800 -0.387 0.000 0.987 89 D HN 0.470 nan 8.370 nan 0.000 0.460 90 Y N 0.911 121.158 120.300 -0.088 0.000 2.333 90 Y HA -0.107 4.443 4.550 0.000 0.000 0.290 90 Y C 2.464 178.322 175.900 -0.070 0.000 1.144 90 Y CA 0.210 58.270 58.100 -0.067 0.000 1.228 90 Y CB -0.784 37.653 38.460 -0.038 0.000 0.985 90 Y HN -0.162 nan 8.280 nan 0.000 0.542 91 V N -1.455 118.433 119.914 -0.043 0.000 2.239 91 V HA -0.286 3.834 4.120 0.000 0.000 0.242 91 V C 2.399 178.414 176.094 -0.131 0.000 1.038 91 V CA 1.676 63.964 62.300 -0.021 0.000 1.002 91 V CB -1.036 30.714 31.823 -0.122 0.000 0.641 91 V HN 0.500 nan 8.190 nan 0.000 0.449 92 C N 0.454 119.590 119.300 -0.273 0.000 2.401 92 C HA -0.205 4.255 4.460 0.000 0.000 0.276 92 C C 2.778 177.670 174.990 -0.164 0.000 1.233 92 C CA 1.719 60.587 59.018 -0.250 0.000 1.753 92 C CB -1.518 25.962 27.740 -0.434 0.000 2.029 92 C HN 0.764 nan 8.230 nan 0.000 0.478 93 N N 1.094 119.694 118.700 -0.167 0.000 2.018 93 N HA -0.156 4.584 4.740 0.000 0.000 0.196 93 N C 1.667 177.085 175.510 -0.154 0.000 1.043 93 N CA 1.893 54.860 53.050 -0.138 0.000 0.856 93 N CB -0.355 38.079 38.487 -0.089 0.000 1.042 93 N HN 0.458 nan 8.380 nan 0.000 0.423 94 E N -0.088 120.016 120.200 -0.160 0.000 2.153 94 E HA -0.079 4.271 4.350 0.000 0.000 0.194 94 E C 2.184 178.612 176.600 -0.288 0.000 0.988 94 E CA 0.516 56.763 56.400 -0.255 0.000 0.811 94 E CB -0.452 28.997 29.700 -0.418 0.000 0.746 94 E HN 0.268 nan 8.360 nan 0.000 0.466 95 V N 1.691 121.468 119.914 -0.228 0.000 2.261 95 V HA -0.257 3.863 4.120 0.000 0.000 0.246 95 V C 2.457 178.506 176.094 -0.076 0.000 1.047 95 V CA 2.007 64.245 62.300 -0.104 0.000 1.015 95 V CB -0.885 30.959 31.823 0.036 0.000 0.642 95 V HN 0.268 nan 8.190 nan 0.000 0.446 96 A N -0.514 122.175 122.820 -0.217 0.000 1.930 96 A HA -0.235 4.085 4.320 0.000 0.000 0.217 96 A C 2.334 179.673 177.584 -0.408 0.000 1.175 96 A CA 2.032 53.680 52.037 -0.649 0.000 0.627 96 A CB -0.472 18.084 19.000 -0.739 0.000 0.815 96 A HN 0.521 nan 8.150 nan 0.000 0.443 97 K N -0.593 119.648 120.400 -0.265 0.000 2.148 97 K HA -0.086 4.234 4.320 0.000 0.000 0.204 97 K C 1.950 178.450 176.600 -0.167 0.000 1.050 97 K CA 1.278 57.449 56.287 -0.194 0.000 0.942 97 K CB -0.396 32.013 32.500 -0.152 0.000 0.724 97 K HN 0.400 nan 8.250 nan 0.000 0.446 98 G N 0.238 108.936 108.800 -0.170 0.000 2.425 98 G HA2 -0.158 3.802 3.960 0.000 0.000 0.213 98 G HA3 -0.158 3.802 3.960 0.000 0.000 0.213 98 G C 1.423 176.262 174.900 -0.101 0.000 1.201 98 G CA 0.606 45.627 45.100 -0.132 0.000 0.799 98 G HN 0.162 nan 8.290 nan 0.000 0.534 99 V N 1.566 121.428 119.914 -0.085 0.000 2.469 99 V HA -0.110 4.010 4.120 0.000 0.000 0.251 99 V C 3.091 179.141 176.094 -0.074 0.000 1.064 99 V CA 2.034 64.314 62.300 -0.033 0.000 1.066 99 V CB -0.688 31.208 31.823 0.121 0.000 0.667 99 V HN 0.511 nan 8.190 nan 0.000 0.461 100 A N -0.443 122.291 122.820 -0.143 0.000 1.849 100 A HA -0.086 4.234 4.320 0.000 0.000 0.214 100 A C 2.425 179.952 177.584 -0.095 0.000 1.269 100 A CA 1.414 53.371 52.037 -0.133 0.000 0.605 100 A CB -0.898 17.988 19.000 -0.189 0.000 0.937 100 A HN 0.426 nan 8.150 nan 0.000 0.461 101 S N -0.357 115.284 115.700 -0.098 0.000 2.420 101 S HA -0.096 4.374 4.470 0.000 0.000 0.237 101 S C 0.727 175.294 174.600 -0.056 0.000 1.023 101 S CA 1.174 59.331 58.200 -0.072 0.000 0.991 101 S CB -0.289 62.868 63.200 -0.072 0.000 0.792 101 S HN 0.306 nan 8.310 nan 0.000 0.488 102 L N 0.831 122.018 121.223 -0.058 0.000 3.073 102 L HA 0.373 4.713 4.340 0.000 0.000 0.242 102 L C 1.141 177.988 176.870 -0.039 0.000 1.317 102 L CA 0.107 54.921 54.840 -0.043 0.000 1.081 102 L CB 0.563 42.597 42.059 -0.042 0.000 1.456 102 L HN 0.092 nan 8.230 nan 0.000 0.525 103 S N -1.418 114.256 115.700 -0.043 0.000 2.687 103 S HA 0.293 4.763 4.470 0.000 0.000 0.247 103 S C 1.345 175.921 174.600 -0.040 0.000 1.050 103 S CA -0.099 58.075 58.200 -0.044 0.000 1.063 103 S CB 0.300 63.470 63.200 -0.050 0.000 1.039 103 S HN 0.399 nan 8.310 nan 0.000 0.580 104 L N 0.923 122.128 121.223 -0.031 0.000 2.463 104 L HA 0.296 4.636 4.340 0.000 0.000 0.219 104 L C 1.923 178.793 176.870 -0.000 0.000 1.088 104 L CA 0.413 55.242 54.840 -0.018 0.000 0.849 104 L CB -0.158 41.889 42.059 -0.020 0.000 1.012 104 L HN 0.264 nan 8.230 nan 0.000 0.468 105 Q N -1.108 118.690 119.800 -0.004 0.000 2.403 105 Q HA -0.030 4.310 4.340 0.000 0.000 0.203 105 Q C 1.659 177.671 176.000 0.020 0.000 0.932 105 Q CA 0.868 56.676 55.803 0.008 0.000 0.945 105 Q CB 0.372 29.110 28.738 -0.000 0.000 1.045 105 Q HN 0.256 nan 8.270 nan 0.000 0.511 106 T N -1.640 112.924 114.554 0.017 0.000 2.958 106 T HA 0.115 4.465 4.350 0.000 0.000 0.256 106 T C 0.930 175.656 174.700 0.042 0.000 0.983 106 T CA 1.167 63.283 62.100 0.028 0.000 0.924 106 T CB 0.025 68.895 68.868 0.003 0.000 1.136 106 T HN 0.411 nan 8.240 nan 0.000 0.506 107 D N 0.360 120.773 120.400 0.020 0.000 3.006 107 D HA -0.162 4.478 4.640 0.000 0.000 0.208 107 D C 0.247 176.411 176.300 -0.226 0.000 1.116 107 D CA 1.464 55.461 54.000 -0.004 0.000 0.998 107 D CB -2.525 38.445 40.800 0.283 0.000 1.124 107 D HN 0.679 nan 8.370 nan 0.000 0.413 108 I N 0.186 120.657 120.570 -0.166 0.000 2.336 108 I HA 0.436 4.606 4.170 0.000 0.000 0.292 108 I C -2.267 173.748 176.117 -0.169 0.000 0.991 108 I CA -2.218 58.947 61.300 -0.224 0.000 1.227 108 I CB 1.891 39.818 38.000 -0.123 0.000 1.366 108 I HN -0.087 nan 8.210 nan 0.000 0.466 109 P HA -0.023 nan 4.420 nan 0.000 0.258 109 P C -0.742 176.501 177.300 -0.095 0.000 1.187 109 P CA 0.187 63.206 63.100 -0.134 0.000 0.767 109 P CB 0.215 31.833 31.700 -0.136 0.000 0.770 110 V N 6.442 126.314 119.914 -0.071 0.000 2.284 110 V HA 0.184 4.304 4.120 0.000 0.000 0.274 110 V C 0.434 176.515 176.094 -0.022 0.000 1.023 110 V CA -0.710 61.558 62.300 -0.052 0.000 0.808 110 V CB 0.713 32.511 31.823 -0.042 0.000 1.035 110 V HN 0.360 nan 8.190 nan 0.000 0.445 111 I N 4.580 125.130 120.570 -0.033 0.000 2.533 111 I HA 0.139 4.309 4.170 0.000 0.000 0.284 111 I C -0.027 176.111 176.117 0.035 0.000 1.109 111 I CA 0.103 61.398 61.300 -0.009 0.000 1.412 111 I CB 0.294 38.263 38.000 -0.052 0.000 1.396 111 I HN 0.532 nan 8.210 nan 0.000 0.543 112 F N 6.549 126.454 119.950 -0.075 0.000 2.368 112 F HA 0.575 5.102 4.527 0.000 0.000 0.362 112 F C 0.850 176.613 175.800 -0.062 0.000 1.137 112 F CA -0.580 57.377 58.000 -0.071 0.000 1.161 112 F CB 0.481 39.441 39.000 -0.067 0.000 1.265 112 F HN 0.456 nan 8.300 nan 0.000 0.530 113 G N 6.014 114.500 108.800 -0.523 0.000 4.912 113 G HA2 0.440 4.400 3.960 0.000 0.000 0.307 113 G HA3 0.440 4.400 3.960 0.000 0.000 0.307 113 G C -1.368 173.198 174.900 -0.556 0.000 1.381 113 G CA -0.274 44.556 45.100 -0.450 0.000 1.057 113 G HN 0.440 nan 8.290 nan 0.000 0.593 114 V N 1.898 121.205 119.914 -1.012 0.000 2.347 114 V HA 0.313 4.433 4.120 0.000 0.000 0.280 114 V C 0.482 176.360 176.094 -0.360 0.000 1.021 114 V CA -0.723 61.193 62.300 -0.640 0.000 0.847 114 V CB 1.477 32.921 31.823 -0.632 0.000 0.990 114 V HN 0.344 nan 8.190 nan 0.000 0.444 115 L N 4.444 125.569 121.223 -0.164 0.000 2.462 115 L HA 0.244 4.584 4.340 0.000 0.000 0.272 115 L C 0.720 177.594 176.870 0.007 0.000 1.166 115 L CA 0.582 55.393 54.840 -0.048 0.000 0.880 115 L CB 0.926 42.985 42.059 -0.001 0.000 1.142 115 L HN 0.757 nan 8.230 nan 0.000 0.473 116 T N 2.273 116.862 114.554 0.058 0.000 3.064 116 T HA 0.450 4.800 4.350 0.000 0.000 0.367 116 T C -0.172 174.650 174.700 0.202 0.000 1.202 116 T CA -0.477 61.693 62.100 0.116 0.000 1.133 116 T CB 0.346 69.257 68.868 0.072 0.000 1.074 116 T HN 0.774 nan 8.240 nan 0.000 0.519 117 T N 1.331 116.023 114.554 0.231 0.000 2.883 117 T HA 0.619 4.969 4.350 0.000 0.000 0.284 117 T C 0.467 175.215 174.700 0.079 0.000 1.041 117 T CA -0.726 61.461 62.100 0.144 0.000 1.007 117 T CB 1.897 70.820 68.868 0.091 0.000 1.220 117 T HN 0.293 nan 8.240 nan 0.000 0.552 118 E N 0.046 120.244 120.200 -0.004 0.000 2.372 118 E HA 0.201 4.551 4.350 0.000 0.000 0.201 118 E C 0.133 176.699 176.600 -0.056 0.000 0.938 118 E CA 0.470 56.814 56.400 -0.093 0.000 0.944 118 E CB 0.716 30.366 29.700 -0.084 0.000 0.937 118 E HN 0.724 nan 8.360 nan 0.000 0.495 119 T N 0.754 115.302 114.554 -0.011 0.000 2.908 119 T HA 0.411 4.761 4.350 0.000 0.000 0.290 119 T C 1.435 176.148 174.700 0.022 0.000 1.034 119 T CA -0.618 61.481 62.100 -0.002 0.000 1.010 119 T CB 1.857 70.725 68.868 -0.001 0.000 1.068 119 T HN -0.130 nan 8.240 nan 0.000 0.481 120 I N 0.799 121.380 120.570 0.019 0.000 2.361 120 I HA -0.161 4.009 4.170 0.000 0.000 0.251 120 I C 2.615 178.757 176.117 0.041 0.000 1.133 120 I CA 1.482 62.800 61.300 0.030 0.000 1.413 120 I CB -0.113 37.883 38.000 -0.006 0.000 1.073 120 I HN 0.815 nan 8.210 nan 0.000 0.424 121 E N 0.908 121.124 120.200 0.027 0.000 2.106 121 E HA -0.254 4.096 4.350 0.000 0.000 0.192 121 E C 2.163 178.787 176.600 0.040 0.000 0.984 121 E CA 1.112 57.532 56.400 0.033 0.000 0.806 121 E CB 0.087 29.799 29.700 0.020 0.000 0.750 121 E HN 0.536 nan 8.360 nan 0.000 0.458 122 Q N -0.170 119.651 119.800 0.036 0.000 2.119 122 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 122 Q C 2.211 178.241 176.000 0.051 0.000 0.972 122 Q CA 1.125 56.951 55.803 0.038 0.000 0.847 122 Q CB -0.080 28.677 28.738 0.033 0.000 0.903 122 Q HN 0.322 nan 8.270 nan 0.000 0.433 123 A N 1.057 123.914 122.820 0.063 0.000 1.902 123 A HA -0.176 4.144 4.320 0.000 0.000 0.217 123 A C 2.018 179.651 177.584 0.082 0.000 1.181 123 A CA 1.140 53.224 52.037 0.077 0.000 0.623 123 A CB -0.598 18.461 19.000 0.098 0.000 0.818 123 A HN 0.301 nan 8.150 nan 0.000 0.443 124 I N -0.561 120.062 120.570 0.089 0.000 2.315 124 I HA -0.221 3.949 4.170 0.000 0.000 0.248 124 I C 2.321 178.475 176.117 0.062 0.000 1.117 124 I CA 1.305 62.661 61.300 0.093 0.000 1.404 124 I CB -0.473 37.592 38.000 0.107 0.000 1.071 124 I HN 0.424 nan 8.210 nan 0.000 0.419 125 E N 0.803 121.034 120.200 0.051 0.000 2.267 125 E HA -0.185 4.165 4.350 0.000 0.000 0.197 125 E C 1.284 177.906 176.600 0.036 0.000 0.998 125 E CA 0.865 57.288 56.400 0.038 0.000 0.830 125 E CB 0.027 29.747 29.700 0.033 0.000 0.751 125 E HN 0.461 nan 8.360 nan 0.000 0.491 126 R N -0.845 119.679 120.500 0.040 0.000 2.652 126 R HA 0.297 4.637 4.340 0.000 0.000 0.372 126 R C 0.254 176.575 176.300 0.035 0.000 1.104 126 R CA 0.007 56.129 56.100 0.035 0.000 1.072 126 R CB 1.245 31.565 30.300 0.033 0.000 1.367 126 R HN -0.062 nan 8.270 nan 0.000 0.577 127 A N 0.032 122.875 122.820 0.039 0.000 2.624 127 A HA 0.477 4.797 4.320 0.000 0.000 0.287 127 A C 0.775 178.374 177.584 0.024 0.000 1.087 127 A CA 0.073 52.131 52.037 0.036 0.000 0.964 127 A CB 0.724 19.754 19.000 0.050 0.000 1.231 127 A HN 0.285 nan 8.150 nan 0.000 0.551 128 G N -0.294 108.518 108.800 0.019 0.000 2.244 128 G HA2 0.125 4.085 3.960 0.000 0.000 0.163 128 G HA3 0.125 4.085 3.960 0.000 0.000 0.163 128 G C 0.142 175.045 174.900 0.005 0.000 1.064 128 G CA 0.521 45.623 45.100 0.003 0.000 0.757 128 G HN 1.199 nan 8.290 nan 0.000 0.484 129 T N -2.349 112.213 114.554 0.013 0.000 2.541 129 T HA 0.516 4.866 4.350 0.000 0.000 0.222 129 T C 1.511 176.217 174.700 0.011 0.000 0.819 129 T CA 0.238 62.347 62.100 0.014 0.000 1.203 129 T CB 0.395 69.278 68.868 0.025 0.000 1.640 129 T HN 0.388 nan 8.240 nan 0.000 0.507 130 K N 0.744 121.153 120.400 0.014 0.000 2.574 130 K HA 0.380 4.700 4.320 0.000 0.000 0.193 130 K C 1.475 178.083 176.600 0.015 0.000 1.035 130 K CA 0.728 57.022 56.287 0.012 0.000 0.982 130 K CB -0.263 32.244 32.500 0.012 0.000 0.795 130 K HN 0.471 nan 8.250 nan 0.000 0.491 131 A N 0.993 123.824 122.820 0.019 0.000 2.324 131 A HA 0.475 4.795 4.320 0.000 0.000 0.220 131 A C 0.866 178.465 177.584 0.026 0.000 1.209 131 A CA 0.241 52.291 52.037 0.023 0.000 0.918 131 A CB 0.192 19.207 19.000 0.026 0.000 0.959 131 A HN 0.533 nan 8.150 nan 0.000 0.507 132 G N -0.073 108.738 108.800 0.019 0.000 2.660 132 G HA2 -0.096 3.864 3.960 0.000 0.000 0.247 132 G HA3 -0.096 3.864 3.960 0.000 0.000 0.247 132 G C -0.702 174.216 174.900 0.029 0.000 1.328 132 G CA -0.199 44.911 45.100 0.016 0.000 0.884 132 G HN 0.670 nan 8.290 nan 0.000 0.531 133 N N 0.186 118.911 118.700 0.042 0.000 2.457 133 N HA 0.315 5.055 4.740 0.000 0.000 0.250 133 N C 1.004 176.571 175.510 0.096 0.000 0.982 133 N CA -0.376 52.710 53.050 0.061 0.000 0.941 133 N CB 1.374 39.894 38.487 0.055 0.000 1.120 133 N HN 0.695 nan 8.380 nan 0.000 0.505 134 K N 2.035 122.465 120.400 0.050 0.000 2.504 134 K HA 0.030 4.350 4.320 0.000 0.000 0.195 134 K C 1.319 177.919 176.600 0.001 0.000 1.036 134 K CA 0.747 57.048 56.287 0.024 0.000 0.984 134 K CB 0.029 32.524 32.500 -0.007 0.000 0.788 134 K HN 0.674 nan 8.250 nan 0.000 0.488 135 G N -0.281 108.534 108.800 0.024 0.000 2.459 135 G HA2 -0.236 3.724 3.960 0.000 0.000 0.213 135 G HA3 -0.236 3.724 3.960 0.000 0.000 0.213 135 G C 1.224 176.142 174.900 0.031 0.000 1.155 135 G CA 0.163 45.263 45.100 0.001 0.000 0.811 135 G HN 0.412 nan 8.290 nan 0.000 0.534 136 Y N 1.400 121.683 120.300 -0.028 0.000 2.263 136 Y HA 0.031 4.581 4.550 0.000 0.000 0.292 136 Y C 2.568 178.451 175.900 -0.029 0.000 1.130 136 Y CA 1.953 60.044 58.100 -0.014 0.000 1.179 136 Y CB 0.084 38.551 38.460 0.012 0.000 0.998 136 Y HN 0.307 nan 8.280 nan 0.000 0.532 137 E N -0.257 119.935 120.200 -0.014 0.000 2.107 137 E HA -0.146 4.204 4.350 0.000 0.000 0.191 137 E C 2.210 178.713 176.600 -0.161 0.000 0.982 137 E CA 1.339 57.674 56.400 -0.109 0.000 0.809 137 E CB -0.166 29.549 29.700 0.025 0.000 0.756 137 E HN 0.586 nan 8.360 nan 0.000 0.459 138 S N 0.439 116.067 115.700 -0.120 0.000 2.515 138 S HA 0.069 4.539 4.470 0.000 0.000 0.231 138 S C 1.972 176.480 174.600 -0.154 0.000 0.987 138 S CA 0.558 58.685 58.200 -0.121 0.000 0.936 138 S CB 0.233 63.365 63.200 -0.112 0.000 0.766 138 S HN 0.253 nan 8.310 nan 0.000 0.528 139 A N 1.615 124.311 122.820 -0.206 0.000 1.878 139 A HA 0.261 4.581 4.320 0.000 0.000 0.213 139 A C 2.291 179.692 177.584 -0.306 0.000 1.192 139 A CA 0.959 52.861 52.037 -0.225 0.000 0.619 139 A CB -1.011 17.862 19.000 -0.212 0.000 0.837 139 A HN 0.365 nan 8.150 nan 0.000 0.446 140 V N 0.345 119.982 119.914 -0.461 0.000 2.324 140 V HA -0.326 3.794 4.120 0.000 0.000 0.250 140 V C 3.042 178.969 176.094 -0.280 0.000 1.060 140 V CA 2.171 64.167 62.300 -0.507 0.000 1.042 140 V CB -1.151 30.352 31.823 -0.533 0.000 0.650 140 V HN 0.607 nan 8.190 nan 0.000 0.450 141 A N -0.410 122.289 122.820 -0.202 0.000 1.930 141 A HA -0.063 4.257 4.320 0.000 0.000 0.217 141 A C 2.425 179.948 177.584 -0.102 0.000 1.175 141 A CA 1.935 53.900 52.037 -0.121 0.000 0.627 141 A CB -0.717 18.230 19.000 -0.089 0.000 0.815 141 A HN 0.582 nan 8.150 nan 0.000 0.443 142 A N 0.148 122.897 122.820 -0.118 0.000 1.877 142 A HA -0.109 4.211 4.320 0.000 0.000 0.216 142 A C 2.128 179.671 177.584 -0.070 0.000 1.186 142 A CA 1.566 53.547 52.037 -0.093 0.000 0.620 142 A CB -0.635 18.304 19.000 -0.102 0.000 0.822 142 A HN 0.496 nan 8.150 nan 0.000 0.443 143 I N -0.682 119.836 120.570 -0.086 0.000 2.127 143 I HA -0.294 3.876 4.170 0.000 0.000 0.241 143 I C 2.636 178.774 176.117 0.034 0.000 1.075 143 I CA 1.978 63.263 61.300 -0.025 0.000 1.334 143 I CB -0.432 37.522 38.000 -0.078 0.000 1.040 143 I HN 0.557 nan 8.210 nan 0.000 0.405 144 E N 0.682 120.870 120.200 -0.019 0.000 2.085 144 E HA -0.266 4.084 4.350 0.000 0.000 0.194 144 E C 2.363 178.994 176.600 0.051 0.000 0.994 144 E CA 1.404 57.817 56.400 0.022 0.000 0.801 144 E CB 0.090 29.776 29.700 -0.023 0.000 0.743 144 E HN 0.276 nan 8.360 nan 0.000 0.453 145 M N 0.444 120.045 119.600 0.001 0.000 2.059 145 M HA -0.114 4.366 4.480 0.000 0.000 0.259 145 M C 2.506 178.784 176.300 -0.038 0.000 1.072 145 M CA 1.669 56.956 55.300 -0.021 0.000 1.117 145 M CB -1.298 31.270 32.600 -0.053 0.000 1.320 145 M HN 0.254 nan 8.290 nan 0.000 0.408 146 A N -1.342 121.451 122.820 -0.046 0.000 1.978 146 A HA -0.209 4.111 4.320 0.000 0.000 0.220 146 A C 2.018 179.568 177.584 -0.057 0.000 1.170 146 A CA 1.527 53.510 52.037 -0.090 0.000 0.636 146 A CB -1.080 17.875 19.000 -0.075 0.000 0.810 146 A HN 0.547 nan 8.150 nan 0.000 0.448 147 H N -1.423 117.630 119.070 -0.029 0.000 2.547 147 H HA 0.225 4.781 4.556 0.000 0.000 0.266 147 H C 1.383 176.744 175.328 0.055 0.000 0.988 147 H CA 0.711 56.770 56.048 0.018 0.000 1.147 147 H CB 0.253 30.047 29.762 0.054 0.000 1.365 147 H HN 0.453 nan 8.280 nan 0.000 0.589 148 L N -0.310 120.993 121.223 0.132 0.000 2.664 148 L HA 0.147 4.487 4.340 0.000 0.000 0.233 148 L C 0.402 177.327 176.870 0.092 0.000 1.113 148 L CA 0.195 55.124 54.840 0.149 0.000 0.896 148 L CB 0.435 42.570 42.059 0.127 0.000 1.163 148 L HN -0.092 nan 8.230 nan 0.000 0.497 149 S N 1.019 116.699 115.700 -0.033 0.000 4.139 149 S HA 0.061 4.531 4.470 0.000 0.000 0.215 149 S C 0.742 175.375 174.600 0.056 0.000 1.390 149 S CA -0.215 57.909 58.200 -0.126 0.000 0.885 149 S CB -0.088 62.864 63.200 -0.414 0.000 1.560 149 S HN 0.362 nan 8.310 nan 0.000 0.449 150 K N 0.731 121.219 120.400 0.148 0.000 2.367 150 K HA 0.062 4.382 4.320 0.000 0.000 0.198 150 K C 0.964 177.722 176.600 0.263 0.000 1.132 150 K CA 0.312 56.732 56.287 0.222 0.000 0.941 150 K CB -0.402 32.234 32.500 0.227 0.000 1.052 150 K HN 0.549 nan 8.250 nan 0.000 0.507 151 H N -0.323 118.886 119.070 0.232 0.000 3.001 151 H HA 0.163 4.719 4.556 0.000 0.000 0.248 151 H C -1.070 174.374 175.328 0.194 0.000 1.663 151 H CA -0.428 55.726 56.048 0.177 0.000 1.258 151 H CB -0.665 29.152 29.762 0.092 0.000 1.547 151 H HN 0.401 nan 8.280 nan 0.000 0.557 152 W N 1.620 122.840 121.300 -0.134 0.000 3.518 152 W HA 0.560 5.220 4.660 0.000 0.000 0.331 152 W C -0.740 175.741 176.519 -0.063 0.000 1.205 152 W CA 0.663 57.915 57.345 -0.155 0.000 0.956 152 W CB 0.835 30.188 29.460 -0.178 0.000 1.645 152 W HN 0.557 nan 8.180 nan 0.000 0.615 153 A N 0.000 121.961 122.820 -1.432 0.000 2.254 153 A HA 0.000 4.320 4.320 0.000 0.000 0.244 153 A CA 0.000 51.280 52.037 -1.261 0.000 0.836 153 A CB 0.000 18.466 19.000 -0.889 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486