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 1v1o_1_A DATA FIRST_RESID 18 DATA SEQUENCE RVQHLHDIRD LHRYYSSESF EYSNVSGKVE NYNGSNVVRF NPKDQNHQLF DATA SEQUENCE LLGKDKEQYK EGLQGQNVFV VQELIDPNGR LSTVGGVTKK NNKTSETNTP DATA SEQUENCE LFVNKVNGED LDASIDSFLI QKEEISLKEL DFKIRQQLVN NYGLYKGTSK DATA SEQUENCE YGKIIINLKD ENKVEIDLGD KLQFERMGDV LNSKDIRGIS VTINQI 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.298 176.300 -0.004 0.000 0.893 18 R CA 0.000 56.038 56.100 -0.104 0.000 0.921 18 R CB 0.000 30.102 30.300 -0.331 0.000 0.687 19 V N 3.087 123.047 119.914 0.076 0.000 2.487 19 V HA 0.186 4.306 4.120 -0.000 0.000 0.298 19 V C 0.648 176.792 176.094 0.084 0.000 1.028 19 V CA -0.333 62.018 62.300 0.086 0.000 0.860 19 V CB 1.925 33.751 31.823 0.006 0.000 0.991 19 V HN 0.993 nan 8.190 nan 0.000 0.427 20 Q N 4.573 124.425 119.800 0.087 0.000 2.049 20 Q HA -0.002 4.338 4.340 -0.000 0.000 0.198 20 Q C -0.025 175.632 176.000 -0.571 0.000 0.971 20 Q CA 1.741 57.335 55.803 -0.349 0.000 0.833 20 Q CB -0.043 28.532 28.738 -0.271 0.000 0.896 20 Q HN 0.866 nan 8.270 nan 0.000 0.434 21 H N 0.025 118.933 119.070 -0.270 0.000 2.597 21 H HA 0.386 4.942 4.556 -0.000 0.000 0.303 21 H C -1.103 173.913 175.328 -0.520 0.000 1.057 21 H CA -0.364 55.445 56.048 -0.399 0.000 1.261 21 H CB 0.649 30.169 29.762 -0.402 0.000 1.397 21 H HN 0.131 nan 8.280 nan 0.000 0.461 22 L N 4.370 125.368 121.223 -0.375 0.000 2.264 22 L HA 0.219 4.559 4.340 -0.000 0.000 0.287 22 L C 0.705 177.420 176.870 -0.259 0.000 1.039 22 L CA -0.515 54.139 54.840 -0.310 0.000 0.829 22 L CB 0.727 42.627 42.059 -0.264 0.000 1.211 22 L HN 0.784 nan 8.230 nan 0.000 0.427 23 H N 0.286 119.342 119.070 -0.023 0.000 2.355 23 H HA 0.021 4.577 4.556 0.000 0.000 0.303 23 H C 0.230 175.537 175.328 -0.035 0.000 1.061 23 H CA 0.349 56.391 56.048 -0.011 0.000 1.368 23 H CB 0.281 30.052 29.762 0.013 0.000 1.412 23 H HN 0.569 nan 8.280 nan 0.000 0.523 24 D N 0.656 121.107 120.400 0.085 0.000 2.414 24 D HA -0.040 4.600 4.640 -0.000 0.000 0.242 24 D C 1.495 177.781 176.300 -0.024 0.000 1.129 24 D CA -0.051 53.970 54.000 0.035 0.000 0.885 24 D CB 0.792 41.614 40.800 0.035 0.000 1.198 24 D HN 0.098 nan 8.370 nan 0.000 0.437 25 I N 3.232 123.793 120.570 -0.014 0.000 2.335 25 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 25 I C 1.797 177.918 176.117 0.005 0.000 1.129 25 I CA 1.104 62.394 61.300 -0.018 0.000 1.402 25 I CB 0.114 38.142 38.000 0.048 0.000 1.069 25 I HN 0.411 nan 8.210 nan 0.000 0.424 26 R N 0.279 120.793 120.500 0.023 0.000 2.200 26 R HA -0.070 4.270 4.340 -0.000 0.000 0.208 26 R C 1.591 177.929 176.300 0.064 0.000 1.033 26 R CA 0.943 57.078 56.100 0.059 0.000 1.000 26 R CB -0.139 30.184 30.300 0.038 0.000 0.906 26 R HN 0.439 nan 8.270 nan 0.000 0.462 27 D N 1.073 121.477 120.400 0.007 0.000 2.103 27 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 27 D C 1.981 178.257 176.300 -0.039 0.000 0.978 27 D CA 0.959 54.952 54.000 -0.012 0.000 0.829 27 D CB -0.125 40.644 40.800 -0.053 0.000 0.981 27 D HN 0.137 nan 8.370 nan 0.000 0.464 28 L N 0.236 121.364 121.223 -0.160 0.000 2.079 28 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 28 L C 2.486 179.253 176.870 -0.171 0.000 1.081 28 L CA 1.187 55.819 54.840 -0.346 0.000 0.752 28 L CB -0.399 41.078 42.059 -0.970 0.000 0.896 28 L HN 0.130 nan 8.230 nan 0.000 0.433 29 H N -0.148 118.866 119.070 -0.093 0.000 2.357 29 H HA -0.173 4.384 4.556 0.000 0.000 0.301 29 H C 2.435 177.834 175.328 0.120 0.000 1.082 29 H CA 1.783 57.907 56.048 0.127 0.000 1.342 29 H CB 0.134 29.976 29.762 0.133 0.000 1.389 29 H HN 0.088 nan 8.280 nan 0.000 0.511 30 R N -1.058 119.525 120.500 0.138 0.000 2.070 30 R HA -0.215 4.125 4.340 -0.000 0.000 0.233 30 R C 2.024 178.360 176.300 0.059 0.000 1.137 30 R CA 1.844 58.002 56.100 0.097 0.000 0.945 30 R CB -0.670 29.693 30.300 0.105 0.000 0.845 30 R HN 0.427 nan 8.270 nan 0.000 0.430 31 Y N 0.075 120.329 120.300 -0.076 0.000 2.114 31 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 31 Y C 1.433 177.246 175.900 -0.145 0.000 1.143 31 Y CA 1.824 59.839 58.100 -0.143 0.000 1.135 31 Y CB -0.401 37.881 38.460 -0.297 0.000 0.980 31 Y HN 0.123 nan 8.280 nan 0.000 0.499 32 Y N -0.704 119.580 120.300 -0.026 0.000 2.578 32 Y HA 0.009 4.559 4.550 -0.000 0.000 0.297 32 Y C 2.245 177.926 175.900 -0.366 0.000 1.176 32 Y CA 0.931 58.850 58.100 -0.302 0.000 1.315 32 Y CB -0.095 38.307 38.460 -0.097 0.000 1.031 32 Y HN 0.073 nan 8.280 nan 0.000 0.524 33 S N -1.251 114.359 115.700 -0.149 0.000 2.503 33 S HA -0.001 4.469 4.470 -0.000 0.000 0.215 33 S C 0.913 175.487 174.600 -0.043 0.000 1.003 33 S CA 0.107 58.214 58.200 -0.155 0.000 0.910 33 S CB -0.180 62.866 63.200 -0.258 0.000 0.790 33 S HN 0.381 nan 8.310 nan 0.000 0.514 34 S N 2.105 117.802 115.700 -0.006 0.000 2.562 34 S HA 0.160 4.630 4.470 -0.000 0.000 0.281 34 S C -0.229 174.419 174.600 0.080 0.000 1.333 34 S CA -0.569 57.647 58.200 0.028 0.000 1.052 34 S CB 0.558 63.745 63.200 -0.021 0.000 0.884 34 S HN 0.438 nan 8.310 nan 0.000 0.506 35 E N 1.548 121.739 120.200 -0.016 0.000 2.360 35 E HA 0.251 4.601 4.350 -0.000 0.000 0.269 35 E C 0.114 176.481 176.600 -0.388 0.000 1.022 35 E CA -0.384 55.916 56.400 -0.166 0.000 0.887 35 E CB 0.566 30.127 29.700 -0.232 0.000 0.990 35 E HN 0.815 nan 8.360 nan 0.000 0.426 36 S N 3.025 118.419 115.700 -0.509 0.000 2.747 36 S HA 0.696 5.166 4.470 -0.000 0.000 0.300 36 S C -0.675 173.335 174.600 -0.984 0.000 1.121 36 S CA -0.772 57.001 58.200 -0.712 0.000 0.995 36 S CB 0.837 63.611 63.200 -0.709 0.000 1.113 36 S HN 0.405 nan 8.310 nan 0.000 0.547 37 F N -0.583 119.119 119.950 -0.412 0.000 2.631 37 F HA 0.535 5.062 4.527 0.000 0.000 0.308 37 F C -0.101 175.394 175.800 -0.507 0.000 1.097 37 F CA -0.686 57.075 58.000 -0.399 0.000 0.952 37 F CB 2.196 40.953 39.000 -0.405 0.000 1.307 37 F HN 0.618 nan 8.300 nan 0.000 0.450 38 E N 1.152 121.137 120.200 -0.358 0.000 2.222 38 E HA 0.522 4.872 4.350 -0.000 0.000 0.267 38 E C -1.890 174.394 176.600 -0.526 0.000 0.884 38 E CA -0.994 55.238 56.400 -0.280 0.000 0.764 38 E CB 2.663 32.353 29.700 -0.016 0.000 1.169 38 E HN 0.418 nan 8.360 nan 0.000 0.413 39 Y N 0.100 120.429 120.300 0.048 0.000 2.406 39 Y HA 0.339 4.889 4.550 -0.000 0.000 0.340 39 Y C 0.075 175.936 175.900 -0.065 0.000 0.975 39 Y CA -0.753 57.332 58.100 -0.025 0.000 1.056 39 Y CB 2.253 40.662 38.460 -0.086 0.000 1.210 39 Y HN 0.316 nan 8.280 nan 0.000 0.448 40 S N 2.251 118.006 115.700 0.093 0.000 2.651 40 S HA 0.268 4.738 4.470 -0.000 0.000 0.291 40 S C 0.064 174.650 174.600 -0.023 0.000 1.141 40 S CA -0.875 57.336 58.200 0.019 0.000 1.027 40 S CB 0.589 63.801 63.200 0.020 0.000 1.043 40 S HN 0.851 nan 8.310 nan 0.000 0.530 41 N N 0.695 119.367 118.700 -0.046 0.000 2.671 41 N HA -0.172 4.568 4.740 -0.000 0.000 0.261 41 N C -0.582 174.859 175.510 -0.114 0.000 1.053 41 N CA 0.233 53.246 53.050 -0.063 0.000 0.732 41 N CB -0.829 37.637 38.487 -0.036 0.000 0.887 41 N HN 0.434 nan 8.380 nan 0.000 0.546 42 V N -0.654 119.146 119.914 -0.189 0.000 2.417 42 V HA 0.824 4.944 4.120 -0.000 0.000 0.291 42 V C 0.292 176.238 176.094 -0.247 0.000 1.024 42 V CA -0.406 61.708 62.300 -0.311 0.000 0.861 42 V CB 1.885 33.313 31.823 -0.658 0.000 0.985 42 V HN 0.246 nan 8.190 nan 0.000 0.436 43 S N 2.864 118.458 115.700 -0.177 0.000 2.638 43 S HA 1.028 5.498 4.470 -0.000 0.000 0.302 43 S C 0.074 174.628 174.600 -0.076 0.000 1.096 43 S CA -0.180 57.954 58.200 -0.109 0.000 0.953 43 S CB 1.797 64.962 63.200 -0.060 0.000 1.107 43 S HN 1.815 nan 8.310 nan 0.000 0.503 44 G N 1.726 110.502 108.800 -0.041 0.000 2.318 44 G HA2 0.324 4.284 3.960 -0.000 0.000 0.306 44 G HA3 0.324 4.284 3.960 -0.000 0.000 0.306 44 G C -1.454 173.446 174.900 -0.000 0.000 1.696 44 G CA -1.070 44.027 45.100 -0.005 0.000 0.905 44 G HN 0.719 nan 8.290 nan 0.000 0.700 45 K N 0.215 120.617 120.400 0.004 0.000 2.319 45 K HA 0.521 4.841 4.320 -0.000 0.000 0.265 45 K C 0.583 177.185 176.600 0.004 0.000 1.000 45 K CA -0.579 55.712 56.287 0.007 0.000 0.943 45 K CB 1.589 34.091 32.500 0.003 0.000 0.950 45 K HN 1.030 nan 8.250 nan 0.000 0.485 46 V N 0.033 119.954 119.914 0.011 0.000 2.439 46 V HA 0.166 4.286 4.120 -0.000 0.000 0.271 46 V C -0.143 175.947 176.094 -0.006 0.000 1.040 46 V CA -0.348 61.954 62.300 0.004 0.000 1.002 46 V CB -0.040 31.796 31.823 0.021 0.000 1.000 46 V HN 0.855 nan 8.190 nan 0.000 0.477 47 E N 3.959 124.145 120.200 -0.024 0.000 2.601 47 E HA 0.492 4.842 4.350 -0.000 0.000 0.250 47 E C -0.847 175.744 176.600 -0.015 0.000 1.099 47 E CA -0.955 55.433 56.400 -0.020 0.000 0.968 47 E CB 0.967 30.648 29.700 -0.033 0.000 1.290 47 E HN 0.843 nan 8.360 nan 0.000 0.505 48 N N -0.670 118.036 118.700 0.011 0.000 2.292 48 N HA 0.376 5.116 4.740 -0.000 0.000 0.303 48 N C -1.850 173.730 175.510 0.117 0.000 1.140 48 N CA -0.482 52.589 53.050 0.034 0.000 0.788 48 N CB 1.329 39.830 38.487 0.023 0.000 1.361 48 N HN 0.348 nan 8.380 nan 0.000 0.489 49 Y N 1.503 121.760 120.300 -0.073 0.000 2.389 49 Y HA 0.210 4.760 4.550 -0.000 0.000 0.333 49 Y C -1.038 174.865 175.900 0.005 0.000 1.168 49 Y CA -0.700 57.367 58.100 -0.055 0.000 1.383 49 Y CB -0.190 38.195 38.460 -0.125 0.000 1.146 49 Y HN 0.766 nan 8.280 nan 0.000 0.503 50 N N 2.725 121.301 118.700 -0.206 0.000 2.780 50 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 50 N C 1.006 176.502 175.510 -0.023 0.000 1.102 50 N CA 1.186 54.151 53.050 -0.141 0.000 0.697 50 N CB -1.124 37.258 38.487 -0.176 0.000 1.028 50 N HN 1.225 nan 8.380 nan 0.000 0.554 51 G N -2.203 106.596 108.800 -0.002 0.000 2.253 51 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.251 51 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.251 51 G C 0.221 175.153 174.900 0.052 0.000 0.998 51 G CA 0.364 45.478 45.100 0.023 0.000 0.621 51 G HN 0.536 nan 8.290 nan 0.000 0.524 52 S N 1.038 116.789 115.700 0.085 0.000 2.584 52 S HA 0.520 4.990 4.470 -0.000 0.000 0.273 52 S C 0.128 174.749 174.600 0.035 0.000 1.311 52 S CA -0.447 57.820 58.200 0.111 0.000 1.034 52 S CB 0.985 64.337 63.200 0.254 0.000 0.939 52 S HN 0.413 nan 8.310 nan 0.000 0.513 53 N N 1.740 120.453 118.700 0.022 0.000 2.422 53 N HA 0.405 5.145 4.740 -0.000 0.000 0.264 53 N C -0.163 175.280 175.510 -0.111 0.000 1.063 53 N CA -0.399 52.640 53.050 -0.018 0.000 0.959 53 N CB 0.961 39.462 38.487 0.023 0.000 1.087 53 N HN 0.441 nan 8.380 nan 0.000 0.483 54 V N -0.266 119.542 119.914 -0.176 0.000 3.166 54 V HA 0.805 4.925 4.120 -0.000 0.000 0.317 54 V C -0.350 175.663 176.094 -0.136 0.000 1.136 54 V CA -0.769 61.360 62.300 -0.286 0.000 1.035 54 V CB 1.956 33.465 31.823 -0.524 0.000 1.110 54 V HN 0.187 nan 8.190 nan 0.000 0.450 55 V N 1.463 121.315 119.914 -0.104 0.000 2.612 55 V HA 0.558 4.678 4.120 -0.000 0.000 0.301 55 V C -0.321 175.796 176.094 0.039 0.000 1.059 55 V CA -0.554 61.742 62.300 -0.006 0.000 0.886 55 V CB 1.864 33.711 31.823 0.039 0.000 1.007 55 V HN 0.956 nan 8.190 nan 0.000 0.426 56 R N 4.431 124.938 120.500 0.012 0.000 2.346 56 R HA 0.803 5.143 4.340 -0.000 0.000 0.311 56 R C -0.998 175.351 176.300 0.082 0.000 0.983 56 R CA -0.268 55.806 56.100 -0.042 0.000 0.880 56 R CB 1.739 31.977 30.300 -0.103 0.000 1.100 56 R HN 0.698 nan 8.270 nan 0.000 0.453 57 F N -0.534 119.360 119.950 -0.093 0.000 2.779 57 F HA 0.503 5.030 4.527 -0.000 0.000 0.316 57 F C -1.406 174.307 175.800 -0.144 0.000 1.164 57 F CA -1.268 56.657 58.000 -0.126 0.000 0.924 57 F CB 1.669 40.573 39.000 -0.161 0.000 1.348 57 F HN 0.217 nan 8.300 nan 0.000 0.467 58 N N 1.106 119.821 118.700 0.026 0.000 2.594 58 N HA 0.414 5.154 4.740 -0.000 0.000 0.280 58 N C -2.443 173.002 175.510 -0.109 0.000 1.156 58 N CA -1.768 51.209 53.050 -0.121 0.000 0.831 58 N CB 1.907 40.336 38.487 -0.097 0.000 1.379 58 N HN 0.410 nan 8.380 nan 0.000 0.536 59 P HA -0.026 nan 4.420 nan 0.000 0.216 59 P C 0.579 177.778 177.300 -0.169 0.000 1.153 59 P CA 1.321 64.221 63.100 -0.333 0.000 0.848 59 P CB 0.792 31.972 31.700 -0.868 0.000 0.787 60 K N -3.311 117.000 120.400 -0.149 0.000 3.056 60 K HA 0.065 4.385 4.320 -0.000 0.000 0.231 60 K C 0.241 176.801 176.600 -0.066 0.000 2.020 60 K CA 0.085 56.327 56.287 -0.075 0.000 1.343 60 K CB 0.133 32.610 32.500 -0.039 0.000 2.325 60 K HN -0.271 nan 8.250 nan 0.000 0.513 61 D N 0.738 121.098 120.400 -0.067 0.000 2.503 61 D HA 0.106 4.746 4.640 -0.000 0.000 0.218 61 D C -0.917 175.342 176.300 -0.068 0.000 1.183 61 D CA 0.281 54.247 54.000 -0.057 0.000 0.827 61 D CB 1.330 42.104 40.800 -0.044 0.000 1.034 61 D HN 0.140 nan 8.370 nan 0.000 0.510 62 Q N 0.707 120.465 119.800 -0.070 0.000 2.263 62 Q HA 0.227 4.567 4.340 -0.000 0.000 0.266 62 Q C -1.107 174.864 176.000 -0.048 0.000 1.002 62 Q CA -0.702 55.052 55.803 -0.081 0.000 0.790 62 Q CB 1.454 30.130 28.738 -0.104 0.000 1.272 62 Q HN -0.158 nan 8.270 nan 0.000 0.435 63 N N 2.632 121.256 118.700 -0.127 0.000 2.483 63 N HA 0.102 4.842 4.740 -0.000 0.000 0.264 63 N C -0.994 174.356 175.510 -0.267 0.000 1.197 63 N CA 0.416 53.364 53.050 -0.170 0.000 0.927 63 N CB 0.508 38.894 38.487 -0.169 0.000 1.065 63 N HN 0.494 nan 8.380 nan 0.000 0.461 64 H N 0.492 119.192 119.070 -0.615 0.000 2.573 64 H HA 0.297 4.853 4.556 -0.000 0.000 0.351 64 H C -0.330 174.659 175.328 -0.565 0.000 1.163 64 H CA -0.482 55.144 56.048 -0.703 0.000 1.205 64 H CB 1.483 30.467 29.762 -1.296 0.000 1.605 64 H HN 0.390 nan 8.280 nan 0.000 0.525 65 Q N 2.464 122.106 119.800 -0.263 0.000 2.616 65 Q HA 0.306 4.646 4.340 -0.000 0.000 0.250 65 Q C -1.628 174.335 176.000 -0.062 0.000 0.991 65 Q CA -0.863 54.810 55.803 -0.216 0.000 0.707 65 Q CB 0.745 29.344 28.738 -0.231 0.000 1.247 65 Q HN 0.437 nan 8.270 nan 0.000 0.491 66 L N 3.405 124.609 121.223 -0.033 0.000 2.305 66 L HA 0.536 4.876 4.340 -0.000 0.000 0.281 66 L C -1.620 175.242 176.870 -0.013 0.000 1.085 66 L CA 0.306 55.220 54.840 0.124 0.000 0.813 66 L CB 0.487 42.691 42.059 0.242 0.000 1.157 66 L HN 0.454 nan 8.230 nan 0.000 0.436 67 F N 5.648 125.601 119.950 0.005 0.000 2.411 67 F HA 0.438 4.965 4.527 0.000 0.000 0.352 67 F C -0.268 175.547 175.800 0.024 0.000 1.123 67 F CA -0.508 57.486 58.000 -0.010 0.000 1.044 67 F CB 1.167 40.118 39.000 -0.081 0.000 1.135 67 F HN 0.243 nan 8.300 nan 0.000 0.461 68 L N 6.141 127.454 121.223 0.150 0.000 2.314 68 L HA 0.347 4.687 4.340 -0.000 0.000 0.275 68 L C 0.394 177.354 176.870 0.150 0.000 1.068 68 L CA -0.016 54.911 54.840 0.146 0.000 0.894 68 L CB 0.373 42.504 42.059 0.120 0.000 1.275 68 L HN 0.763 nan 8.230 nan 0.000 0.432 69 L N 0.957 122.277 121.223 0.163 0.000 2.642 69 L HA 0.332 4.672 4.340 -0.000 0.000 0.233 69 L C 1.535 178.485 176.870 0.133 0.000 1.077 69 L CA 0.107 55.034 54.840 0.145 0.000 0.879 69 L CB 0.106 42.251 42.059 0.143 0.000 1.151 69 L HN 0.633 nan 8.230 nan 0.000 0.495 70 G N 0.196 109.081 108.800 0.141 0.000 2.829 70 G HA2 0.108 4.068 3.960 -0.000 0.000 0.173 70 G HA3 0.108 4.068 3.960 -0.000 0.000 0.173 70 G C 0.696 175.663 174.900 0.110 0.000 1.476 70 G CA -0.265 44.911 45.100 0.126 0.000 1.072 70 G HN -0.057 nan 8.290 nan 0.000 0.577 71 K N 0.517 120.978 120.400 0.101 0.000 2.211 71 K HA -0.117 4.202 4.320 -0.000 0.000 0.204 71 K C 1.985 178.643 176.600 0.096 0.000 1.047 71 K CA 1.514 57.851 56.287 0.082 0.000 0.935 71 K CB -0.046 32.496 32.500 0.070 0.000 0.728 71 K HN 0.554 nan 8.250 nan 0.000 0.452 72 D N 0.944 121.435 120.400 0.151 0.000 2.350 72 D HA -0.189 4.451 4.640 -0.000 0.000 0.216 72 D C 1.549 177.985 176.300 0.226 0.000 0.968 72 D CA 0.937 55.083 54.000 0.243 0.000 0.894 72 D CB -0.058 40.927 40.800 0.308 0.000 0.909 72 D HN 0.135 nan 8.370 nan 0.000 0.520 73 K N 0.302 120.790 120.400 0.146 0.000 2.057 73 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 73 K C 1.984 178.635 176.600 0.085 0.000 1.050 73 K CA 1.218 57.576 56.287 0.118 0.000 0.935 73 K CB 0.097 32.654 32.500 0.095 0.000 0.715 73 K HN -0.014 nan 8.250 nan 0.000 0.439 74 E N 0.908 121.141 120.200 0.055 0.000 2.015 74 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 74 E C 1.983 178.567 176.600 -0.026 0.000 0.991 74 E CA 1.605 58.016 56.400 0.017 0.000 0.802 74 E CB -0.317 29.387 29.700 0.007 0.000 0.759 74 E HN 0.208 nan 8.360 nan 0.000 0.447 75 Q N -0.378 119.375 119.800 -0.078 0.000 2.103 75 Q HA -0.207 4.133 4.340 -0.000 0.000 0.213 75 Q C 0.334 176.084 176.000 -0.417 0.000 1.008 75 Q CA 1.999 57.628 55.803 -0.289 0.000 0.879 75 Q CB -0.484 28.015 28.738 -0.398 0.000 0.946 75 Q HN 0.491 nan 8.270 nan 0.000 0.413 76 Y N 0.283 120.597 120.300 0.023 0.000 2.813 76 Y HA 0.234 4.784 4.550 -0.000 0.000 0.378 76 Y C 0.853 176.761 175.900 0.014 0.000 1.023 76 Y CA -0.399 57.711 58.100 0.016 0.000 1.567 76 Y CB 0.012 38.482 38.460 0.017 0.000 1.492 76 Y HN 0.203 nan 8.280 nan 0.000 0.533 77 K N -0.862 119.586 120.400 0.080 0.000 2.217 77 K HA -0.061 4.259 4.320 -0.000 0.000 0.202 77 K C 0.298 176.933 176.600 0.057 0.000 1.051 77 K CA 1.297 57.620 56.287 0.060 0.000 0.952 77 K CB 0.234 32.751 32.500 0.028 0.000 0.736 77 K HN 0.190 nan 8.250 nan 0.000 0.453 78 E N 1.526 121.762 120.200 0.060 0.000 2.368 78 E HA 0.150 4.500 4.350 -0.000 0.000 0.188 78 E C 0.556 177.198 176.600 0.070 0.000 1.061 78 E CA 0.462 56.893 56.400 0.052 0.000 0.933 78 E CB 0.248 29.970 29.700 0.036 0.000 1.091 78 E HN 0.535 nan 8.360 nan 0.000 0.458 79 G N 0.926 109.782 108.800 0.094 0.000 2.782 79 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.228 79 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.228 79 G C -0.836 174.128 174.900 0.106 0.000 1.372 79 G CA -0.809 44.338 45.100 0.078 0.000 0.862 79 G HN 0.144 nan 8.290 nan 0.000 0.547 80 L N 0.269 121.502 121.223 0.016 0.000 2.275 80 L HA 0.576 4.916 4.340 -0.000 0.000 0.288 80 L C 0.626 177.485 176.870 -0.018 0.000 1.046 80 L CA 0.037 54.852 54.840 -0.042 0.000 0.805 80 L CB 1.621 43.568 42.059 -0.186 0.000 1.193 80 L HN 0.576 nan 8.230 nan 0.000 0.426 81 Q N 2.486 122.299 119.800 0.022 0.000 2.842 81 Q HA 0.529 4.869 4.340 -0.000 0.000 0.323 81 Q C 0.706 176.701 176.000 -0.008 0.000 1.111 81 Q CA 0.231 56.040 55.803 0.010 0.000 1.047 81 Q CB 0.852 29.611 28.738 0.035 0.000 1.280 81 Q HN 0.826 nan 8.270 nan 0.000 0.475 82 G N 0.813 109.582 108.800 -0.052 0.000 2.212 82 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.255 82 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.255 82 G C -0.031 174.835 174.900 -0.056 0.000 1.062 82 G CA -0.227 44.837 45.100 -0.060 0.000 0.815 82 G HN 0.379 nan 8.290 nan 0.000 0.497 83 Q N -0.520 119.228 119.800 -0.087 0.000 2.308 83 Q HA 0.596 4.936 4.340 -0.000 0.000 0.207 83 Q C 0.705 176.651 176.000 -0.090 0.000 1.035 83 Q CA -0.337 55.422 55.803 -0.073 0.000 1.008 83 Q CB 0.385 29.049 28.738 -0.123 0.000 1.168 83 Q HN 0.454 nan 8.270 nan 0.000 0.565 84 N N -1.384 117.287 118.700 -0.049 0.000 2.508 84 N HA 0.554 5.294 4.740 -0.000 0.000 0.285 84 N C -1.685 173.809 175.510 -0.026 0.000 1.144 84 N CA -0.295 52.740 53.050 -0.023 0.000 0.978 84 N CB 1.043 39.539 38.487 0.014 0.000 1.180 84 N HN 0.135 nan 8.380 nan 0.000 0.484 85 V N 2.652 122.577 119.914 0.018 0.000 2.567 85 V HA 0.293 4.413 4.120 -0.000 0.000 0.298 85 V C -1.194 174.997 176.094 0.161 0.000 1.047 85 V CA -0.773 61.566 62.300 0.065 0.000 0.880 85 V CB 1.042 32.866 31.823 0.002 0.000 1.009 85 V HN 0.530 nan 8.190 nan 0.000 0.429 86 F N 5.774 125.740 119.950 0.025 0.000 2.424 86 F HA 0.672 5.199 4.527 -0.000 0.000 0.356 86 F C -0.140 175.683 175.800 0.038 0.000 1.110 86 F CA -0.453 57.547 58.000 0.000 0.000 1.161 86 F CB 1.281 40.277 39.000 -0.006 0.000 1.115 86 F HN 0.267 nan 8.300 nan 0.000 0.507 87 V N 7.322 126.901 119.914 -0.558 0.000 2.378 87 V HA 0.447 4.567 4.120 -0.000 0.000 0.288 87 V C -0.626 175.096 176.094 -0.620 0.000 1.016 87 V CA -0.784 61.335 62.300 -0.303 0.000 0.840 87 V CB 1.382 33.300 31.823 0.159 0.000 0.994 87 V HN 0.556 nan 8.190 nan 0.000 0.431 88 V N 4.486 124.093 119.914 -0.511 0.000 2.555 88 V HA 0.394 4.514 4.120 -0.000 0.000 0.302 88 V C 0.079 176.062 176.094 -0.184 0.000 1.038 88 V CA -0.660 61.324 62.300 -0.528 0.000 0.887 88 V CB 1.859 33.250 31.823 -0.720 0.000 0.991 88 V HN 0.914 nan 8.190 nan 0.000 0.434 89 Q N 2.279 122.003 119.800 -0.126 0.000 2.369 89 Q HA 0.124 4.464 4.340 -0.000 0.000 0.247 89 Q C 0.517 176.549 176.000 0.054 0.000 1.083 89 Q CA -0.185 55.600 55.803 -0.030 0.000 0.905 89 Q CB 0.826 29.555 28.738 -0.014 0.000 1.305 89 Q HN 0.755 nan 8.270 nan 0.000 0.465 90 E N 2.945 123.192 120.200 0.078 0.000 2.072 90 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 90 E C -0.179 176.446 176.600 0.041 0.000 0.985 90 E CA 1.192 57.659 56.400 0.111 0.000 0.801 90 E CB 0.181 29.897 29.700 0.027 0.000 0.750 90 E HN 0.604 nan 8.360 nan 0.000 0.452 91 L N -4.193 117.024 121.223 -0.010 0.000 3.002 91 L HA 0.391 4.731 4.340 -0.000 0.000 0.267 91 L C -1.341 175.498 176.870 -0.053 0.000 0.997 91 L CA -0.904 53.923 54.840 -0.021 0.000 0.961 91 L CB 0.993 43.041 42.059 -0.020 0.000 1.502 91 L HN -0.342 nan 8.230 nan 0.000 0.408 92 I N 2.687 123.228 120.570 -0.050 0.000 2.328 92 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 92 I C -0.319 175.770 176.117 -0.047 0.000 1.012 92 I CA -0.052 61.206 61.300 -0.070 0.000 1.195 92 I CB 0.538 38.495 38.000 -0.071 0.000 1.350 92 I HN 0.906 nan 8.210 nan 0.000 0.464 93 D N 8.117 128.488 120.400 -0.048 0.000 2.363 93 D HA 0.127 4.767 4.640 -0.000 0.000 0.240 93 D C -1.985 174.301 176.300 -0.023 0.000 1.236 93 D CA -1.620 52.368 54.000 -0.020 0.000 0.927 93 D CB 0.326 41.123 40.800 -0.004 0.000 1.150 93 D HN 0.173 nan 8.370 nan 0.000 0.458 94 P HA -0.119 nan 4.420 nan 0.000 0.218 94 P C 0.551 177.839 177.300 -0.020 0.000 1.146 94 P CA 0.974 64.070 63.100 -0.008 0.000 0.813 94 P CB 0.063 31.766 31.700 0.006 0.000 0.778 95 N N -1.580 117.104 118.700 -0.027 0.000 2.398 95 N HA 0.044 4.784 4.740 -0.000 0.000 0.188 95 N C 1.386 176.858 175.510 -0.063 0.000 1.122 95 N CA 1.159 54.185 53.050 -0.040 0.000 0.866 95 N CB 0.092 38.554 38.487 -0.041 0.000 0.970 95 N HN 0.172 nan 8.380 nan 0.000 0.462 96 G N 0.926 109.684 108.800 -0.071 0.000 2.195 96 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 96 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 96 G C 0.209 175.027 174.900 -0.136 0.000 0.984 96 G CA -0.381 44.664 45.100 -0.092 0.000 0.633 96 G HN 0.296 nan 8.290 nan 0.000 0.525 97 R N 0.235 120.648 120.500 -0.145 0.000 2.370 97 R HA 0.399 4.739 4.340 -0.000 0.000 0.309 97 R C 0.548 176.717 176.300 -0.217 0.000 1.059 97 R CA -0.386 55.593 56.100 -0.201 0.000 0.981 97 R CB 0.663 30.842 30.300 -0.202 0.000 0.972 97 R HN 0.354 nan 8.270 nan 0.000 0.437 98 L N 2.942 123.965 121.223 -0.332 0.000 2.418 98 L HA 0.065 4.405 4.340 -0.000 0.000 0.274 98 L C -0.381 176.348 176.870 -0.235 0.000 1.135 98 L CA 0.382 55.018 54.840 -0.341 0.000 0.870 98 L CB 0.887 42.574 42.059 -0.619 0.000 1.154 98 L HN 0.553 nan 8.230 nan 0.000 0.462 99 S N 3.475 119.112 115.700 -0.106 0.000 2.452 99 S HA 0.396 4.866 4.470 -0.000 0.000 0.284 99 S C -0.067 174.537 174.600 0.007 0.000 1.171 99 S CA -0.421 57.789 58.200 0.016 0.000 1.064 99 S CB 1.191 64.398 63.200 0.012 0.000 0.967 99 S HN 0.767 nan 8.310 nan 0.000 0.484 100 T N 2.054 116.669 114.554 0.102 0.000 2.916 100 T HA 0.695 5.045 4.350 -0.000 0.000 0.292 100 T C -1.384 173.418 174.700 0.170 0.000 1.064 100 T CA -0.578 61.584 62.100 0.103 0.000 1.011 100 T CB 1.059 69.998 68.868 0.119 0.000 1.152 100 T HN 0.279 nan 8.240 nan 0.000 0.510 101 V N 3.215 123.214 119.914 0.142 0.000 2.482 101 V HA 0.727 4.847 4.120 -0.000 0.000 0.295 101 V C 1.092 177.309 176.094 0.205 0.000 1.026 101 V CA 0.222 62.618 62.300 0.160 0.000 0.856 101 V CB 0.454 32.318 31.823 0.068 0.000 1.001 101 V HN 1.500 nan 8.190 nan 0.000 0.424 102 G N 3.818 112.737 108.800 0.198 0.000 2.552 102 G HA2 0.234 4.194 3.960 -0.000 0.000 0.265 102 G HA3 0.234 4.194 3.960 -0.000 0.000 0.265 102 G C 0.915 175.922 174.900 0.178 0.000 1.234 102 G CA 0.297 45.508 45.100 0.185 0.000 0.944 102 G HN 2.431 nan 8.290 nan 0.000 0.568 103 G N -2.950 105.966 108.800 0.195 0.000 2.147 103 G HA2 0.122 4.082 3.960 -0.000 0.000 0.244 103 G HA3 0.122 4.082 3.960 -0.000 0.000 0.244 103 G C 0.263 175.258 174.900 0.158 0.000 1.005 103 G CA 0.878 46.113 45.100 0.225 0.000 0.713 103 G HN 1.898 nan 8.290 nan 0.000 0.515 104 V N 2.026 122.000 119.914 0.100 0.000 2.364 104 V HA 0.660 4.780 4.120 -0.000 0.000 0.272 104 V C 0.973 177.115 176.094 0.081 0.000 1.036 104 V CA 0.210 62.513 62.300 0.005 0.000 0.880 104 V CB 0.945 32.647 31.823 -0.201 0.000 0.991 104 V HN 0.682 nan 8.190 nan 0.000 0.460 105 T N 2.030 116.625 114.554 0.069 0.000 2.922 105 T HA 0.518 4.868 4.350 -0.000 0.000 0.281 105 T C -0.030 174.734 174.700 0.107 0.000 1.005 105 T CA -0.933 61.226 62.100 0.100 0.000 0.982 105 T CB 1.564 70.473 68.868 0.069 0.000 1.158 105 T HN 0.649 nan 8.240 nan 0.000 0.566 106 K N -0.045 120.421 120.400 0.109 0.000 2.276 106 K HA 0.378 4.698 4.320 -0.000 0.000 0.259 106 K C 0.024 176.663 176.600 0.066 0.000 1.001 106 K CA -0.520 55.833 56.287 0.109 0.000 0.927 106 K CB 0.102 32.650 32.500 0.080 0.000 0.969 106 K HN 0.903 nan 8.250 nan 0.000 0.490 107 K N 1.878 122.316 120.400 0.064 0.000 2.295 107 K HA 0.087 4.407 4.320 -0.000 0.000 0.270 107 K C 0.139 176.754 176.600 0.026 0.000 1.011 107 K CA 0.469 56.776 56.287 0.033 0.000 0.953 107 K CB -0.761 31.758 32.500 0.031 0.000 0.956 107 K HN 0.817 nan 8.250 nan 0.000 0.477 108 N N 0.730 119.440 118.700 0.016 0.000 2.714 108 N HA -0.167 4.573 4.740 -0.000 0.000 0.253 108 N C -0.669 174.850 175.510 0.015 0.000 1.024 108 N CA 0.583 53.640 53.050 0.013 0.000 0.726 108 N CB -0.881 37.614 38.487 0.012 0.000 0.908 108 N HN 0.721 nan 8.380 nan 0.000 0.542 109 N N 1.298 120.008 118.700 0.016 0.000 2.400 109 N HA 0.139 4.879 4.740 -0.000 0.000 0.267 109 N C 0.078 175.594 175.510 0.009 0.000 1.208 109 N CA 0.531 53.591 53.050 0.016 0.000 0.951 109 N CB 0.348 38.846 38.487 0.018 0.000 1.227 109 N HN 0.449 nan 8.380 nan 0.000 0.488 110 K N 2.052 122.456 120.400 0.007 0.000 2.350 110 K HA 0.185 4.505 4.320 -0.000 0.000 0.279 110 K C 0.417 177.016 176.600 -0.002 0.000 1.027 110 K CA -0.294 55.995 56.287 0.003 0.000 0.969 110 K CB -0.241 32.261 32.500 0.003 0.000 0.954 110 K HN 0.548 nan 8.250 nan 0.000 0.474 111 T N 2.086 116.637 114.554 -0.005 0.000 2.916 111 T HA 0.402 4.752 4.350 -0.000 0.000 0.303 111 T C -0.214 174.479 174.700 -0.012 0.000 1.025 111 T CA 0.239 62.332 62.100 -0.011 0.000 1.142 111 T CB 0.218 69.078 68.868 -0.012 0.000 0.947 111 T HN 0.593 nan 8.240 nan 0.000 0.544 112 S N 1.987 117.676 115.700 -0.018 0.000 2.561 112 S HA 0.169 4.639 4.470 -0.000 0.000 0.292 112 S C -0.785 173.799 174.600 -0.026 0.000 1.107 112 S CA -0.892 57.298 58.200 -0.017 0.000 0.969 112 S CB 1.414 64.608 63.200 -0.010 0.000 1.150 112 S HN 0.775 nan 8.310 nan 0.000 0.451 113 E N 1.478 121.660 120.200 -0.029 0.000 2.384 113 E HA 0.416 4.766 4.350 -0.000 0.000 0.266 113 E C -0.645 175.937 176.600 -0.030 0.000 1.012 113 E CA 0.595 56.971 56.400 -0.040 0.000 0.901 113 E CB 0.557 30.234 29.700 -0.038 0.000 0.967 113 E HN 0.429 nan 8.360 nan 0.000 0.435 114 T N 5.069 119.600 114.554 -0.038 0.000 3.348 114 T HA 0.252 4.602 4.350 -0.000 0.000 0.328 114 T C -1.137 173.549 174.700 -0.024 0.000 0.913 114 T CA -0.848 61.242 62.100 -0.018 0.000 1.043 114 T CB 0.262 69.129 68.868 -0.002 0.000 1.021 114 T HN 0.377 nan 8.240 nan 0.000 0.461 115 N N 2.363 121.052 118.700 -0.018 0.000 2.422 115 N HA 0.342 5.081 4.740 -0.000 0.000 0.264 115 N C -0.364 175.158 175.510 0.020 0.000 1.063 115 N CA -0.147 52.894 53.050 -0.014 0.000 0.959 115 N CB 1.854 40.325 38.487 -0.025 0.000 1.087 115 N HN 0.420 nan 8.380 nan 0.000 0.483 116 T N 2.191 116.781 114.554 0.059 0.000 2.824 116 T HA 0.402 4.752 4.350 -0.000 0.000 0.282 116 T C -2.735 171.999 174.700 0.058 0.000 0.993 116 T CA -2.116 60.029 62.100 0.075 0.000 0.967 116 T CB 1.203 70.140 68.868 0.114 0.000 0.960 116 T HN 0.146 nan 8.240 nan 0.000 0.441 117 P HA 0.216 nan 4.420 nan 0.000 0.264 117 P C -1.241 175.994 177.300 -0.107 0.000 1.193 117 P CA -0.371 62.670 63.100 -0.098 0.000 0.763 117 P CB 0.269 31.960 31.700 -0.015 0.000 0.810 118 L N 5.539 126.608 121.223 -0.257 0.000 2.343 118 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 118 L C -1.552 175.118 176.870 -0.332 0.000 0.996 118 L CA -0.456 54.290 54.840 -0.157 0.000 0.831 118 L CB 0.238 42.264 42.059 -0.055 0.000 1.232 118 L HN 0.082 nan 8.230 nan 0.000 0.413 119 F N 4.712 124.620 119.950 -0.070 0.000 2.436 119 F HA 0.682 5.209 4.527 -0.000 0.000 0.340 119 F C -0.009 175.701 175.800 -0.150 0.000 1.113 119 F CA -0.781 57.174 58.000 -0.076 0.000 1.022 119 F CB 1.916 40.883 39.000 -0.055 0.000 1.128 119 F HN 0.133 nan 8.300 nan 0.000 0.466 120 V N 3.849 123.738 119.914 -0.041 0.000 2.483 120 V HA 0.411 4.531 4.120 -0.000 0.000 0.297 120 V C -0.774 175.278 176.094 -0.070 0.000 1.027 120 V CA -1.001 61.172 62.300 -0.212 0.000 0.855 120 V CB 1.558 32.947 31.823 -0.723 0.000 0.995 120 V HN 0.703 nan 8.190 nan 0.000 0.424 121 N N 4.103 122.772 118.700 -0.052 0.000 2.342 121 N HA 0.475 5.215 4.740 -0.000 0.000 0.293 121 N C -0.937 174.562 175.510 -0.018 0.000 1.026 121 N CA -0.681 52.364 53.050 -0.008 0.000 0.857 121 N CB 2.751 41.236 38.487 -0.002 0.000 1.256 121 N HN 0.551 nan 8.380 nan 0.000 0.484 122 K N 1.557 121.964 120.400 0.012 0.000 2.473 122 K HA 0.320 4.640 4.320 -0.000 0.000 0.246 122 K C -0.782 175.829 176.600 0.018 0.000 1.011 122 K CA -0.520 55.777 56.287 0.017 0.000 0.984 122 K CB 1.596 34.125 32.500 0.047 0.000 1.250 122 K HN 0.244 nan 8.250 nan 0.000 0.454 123 V N 3.238 123.159 119.914 0.011 0.000 2.408 123 V HA 0.107 4.227 4.120 -0.000 0.000 0.267 123 V C 0.184 176.289 176.094 0.017 0.000 1.047 123 V CA -0.425 61.882 62.300 0.012 0.000 0.937 123 V CB 0.642 32.469 31.823 0.006 0.000 0.999 123 V HN 0.716 nan 8.190 nan 0.000 0.472 124 N N 4.126 122.836 118.700 0.017 0.000 2.696 124 N HA 0.459 5.199 4.740 -0.000 0.000 0.246 124 N C 0.860 176.378 175.510 0.013 0.000 1.057 124 N CA 0.486 53.547 53.050 0.018 0.000 0.867 124 N CB 0.890 39.389 38.487 0.020 0.000 1.141 124 N HN 0.865 nan 8.380 nan 0.000 0.517 125 G N 2.779 111.585 108.800 0.010 0.000 2.677 125 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.321 125 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.321 125 G C 0.563 175.465 174.900 0.004 0.000 1.181 125 G CA 0.594 45.697 45.100 0.006 0.000 0.965 125 G HN 0.629 nan 8.290 nan 0.000 0.548 126 E N 1.540 121.743 120.200 0.004 0.000 2.452 126 E HA 0.122 4.472 4.350 -0.000 0.000 0.197 126 E C -0.249 176.354 176.600 0.005 0.000 1.022 126 E CA 0.122 56.524 56.400 0.003 0.000 0.890 126 E CB 0.346 30.048 29.700 0.002 0.000 0.918 126 E HN 0.537 nan 8.360 nan 0.000 0.496 127 D N 1.483 121.887 120.400 0.008 0.000 2.225 127 D HA 0.236 4.876 4.640 -0.000 0.000 0.248 127 D C -0.633 175.675 176.300 0.012 0.000 1.096 127 D CA -0.303 53.703 54.000 0.010 0.000 0.863 127 D CB 2.026 42.833 40.800 0.012 0.000 1.156 127 D HN -0.056 nan 8.370 nan 0.000 0.450 128 L N 2.337 123.568 121.223 0.013 0.000 2.325 128 L HA 0.295 4.635 4.340 -0.000 0.000 0.281 128 L C -0.747 176.137 176.870 0.024 0.000 1.004 128 L CA -0.277 54.572 54.840 0.016 0.000 0.823 128 L CB 1.616 43.682 42.059 0.011 0.000 1.236 128 L HN 0.198 nan 8.230 nan 0.000 0.415 129 D N 5.003 125.422 120.400 0.032 0.000 2.462 129 D HA 0.506 5.146 4.640 -0.000 0.000 0.249 129 D C -1.258 175.079 176.300 0.061 0.000 1.117 129 D CA -0.143 53.884 54.000 0.045 0.000 0.900 129 D CB 1.502 42.331 40.800 0.049 0.000 1.039 129 D HN 0.689 nan 8.370 nan 0.000 0.516 130 A N 2.354 125.210 122.820 0.060 0.000 2.303 130 A HA 0.658 4.978 4.320 -0.000 0.000 0.320 130 A C -0.323 177.318 177.584 0.095 0.000 1.192 130 A CA -0.519 51.562 52.037 0.073 0.000 0.821 130 A CB 1.049 20.086 19.000 0.062 0.000 1.188 130 A HN 0.430 nan 8.150 nan 0.000 0.492 131 S N 1.741 117.512 115.700 0.118 0.000 2.570 131 S HA 0.764 5.234 4.470 -0.000 0.000 0.286 131 S C -0.255 174.395 174.600 0.083 0.000 1.099 131 S CA -0.691 57.581 58.200 0.119 0.000 0.913 131 S CB 1.262 64.568 63.200 0.177 0.000 1.085 131 S HN 1.177 nan 8.310 nan 0.000 0.480 132 I N -0.637 119.946 120.570 0.021 0.000 2.428 132 I HA 0.801 4.971 4.170 -0.000 0.000 0.296 132 I C -0.807 175.253 176.117 -0.095 0.000 0.985 132 I CA -0.180 61.042 61.300 -0.130 0.000 1.260 132 I CB 1.321 39.230 38.000 -0.151 0.000 1.389 132 I HN 0.532 nan 8.210 nan 0.000 0.484 133 D N 2.753 123.044 120.400 -0.181 0.000 2.752 133 D HA 0.525 5.165 4.640 -0.000 0.000 0.313 133 D C -1.567 174.662 176.300 -0.119 0.000 1.225 133 D CA -0.253 53.706 54.000 -0.069 0.000 0.976 133 D CB 2.773 43.601 40.800 0.045 0.000 1.443 133 D HN 0.630 nan 8.370 nan 0.000 0.515 134 S N -0.340 115.342 115.700 -0.030 0.000 2.599 134 S HA 0.707 5.177 4.470 -0.000 0.000 0.287 134 S C -1.657 173.003 174.600 0.100 0.000 1.105 134 S CA -0.530 57.667 58.200 -0.005 0.000 0.899 134 S CB 0.768 63.952 63.200 -0.026 0.000 1.100 134 S HN 0.282 nan 8.310 nan 0.000 0.482 135 F N 2.943 122.859 119.950 -0.056 0.000 2.507 135 F HA 0.683 5.210 4.527 -0.000 0.000 0.325 135 F C -1.287 174.492 175.800 -0.035 0.000 1.116 135 F CA -0.946 57.029 58.000 -0.041 0.000 0.930 135 F CB 1.273 40.249 39.000 -0.041 0.000 1.146 135 F HN 0.435 nan 8.300 nan 0.000 0.447 136 L N 7.517 128.275 121.223 -0.776 0.000 2.257 136 L HA 0.585 4.925 4.340 -0.000 0.000 0.290 136 L C -1.080 175.412 176.870 -0.631 0.000 1.044 136 L CA -0.003 54.521 54.840 -0.526 0.000 0.810 136 L CB 0.366 42.200 42.059 -0.375 0.000 1.193 136 L HN 0.512 nan 8.230 nan 0.000 0.425 137 I N 4.370 124.755 120.570 -0.308 0.000 2.603 137 I HA 0.363 4.533 4.170 -0.000 0.000 0.300 137 I C 0.109 176.155 176.117 -0.118 0.000 1.017 137 I CA -0.373 60.816 61.300 -0.184 0.000 1.098 137 I CB 1.879 39.856 38.000 -0.038 0.000 1.279 137 I HN 0.576 nan 8.210 nan 0.000 0.437 138 Q N 4.720 124.463 119.800 -0.095 0.000 2.115 138 Q HA 0.386 4.726 4.340 -0.000 0.000 0.249 138 Q C -1.026 174.949 176.000 -0.041 0.000 0.830 138 Q CA -0.178 55.584 55.803 -0.068 0.000 1.104 138 Q CB 0.995 29.687 28.738 -0.076 0.000 1.207 138 Q HN 0.490 nan 8.270 nan 0.000 0.464 139 K N -0.404 119.978 120.400 -0.029 0.000 2.575 139 K HA 0.219 4.539 4.320 -0.000 0.000 0.279 139 K C -0.183 176.416 176.600 -0.001 0.000 0.969 139 K CA -0.577 55.703 56.287 -0.013 0.000 0.868 139 K CB 1.687 34.180 32.500 -0.011 0.000 1.457 139 K HN -0.031 nan 8.250 nan 0.000 0.426 140 E N 0.958 121.162 120.200 0.006 0.000 2.204 140 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 140 E C -0.235 176.376 176.600 0.020 0.000 0.989 140 E CA 1.105 57.513 56.400 0.012 0.000 0.824 140 E CB 0.282 29.990 29.700 0.013 0.000 0.756 140 E HN 0.307 nan 8.360 nan 0.000 0.477 141 E N 0.223 120.436 120.200 0.022 0.000 2.288 141 E HA 0.577 4.927 4.350 -0.000 0.000 0.268 141 E C -1.342 175.275 176.600 0.028 0.000 0.885 141 E CA -0.584 55.835 56.400 0.031 0.000 0.767 141 E CB 2.511 32.236 29.700 0.042 0.000 1.220 141 E HN -0.060 nan 8.360 nan 0.000 0.427 142 I N 1.908 122.499 120.570 0.035 0.000 2.610 142 I HA 0.172 4.342 4.170 -0.000 0.000 0.289 142 I C -0.570 175.574 176.117 0.045 0.000 1.163 142 I CA -0.382 60.934 61.300 0.027 0.000 1.044 142 I CB 1.675 39.692 38.000 0.028 0.000 1.251 142 I HN 0.612 nan 8.210 nan 0.000 0.424 143 S N 6.025 121.755 115.700 0.051 0.000 2.579 143 S HA 0.108 4.578 4.470 -0.000 0.000 0.275 143 S C 0.894 175.542 174.600 0.081 0.000 1.345 143 S CA -0.571 57.680 58.200 0.086 0.000 1.031 143 S CB 1.529 64.805 63.200 0.127 0.000 0.892 143 S HN 0.707 nan 8.310 nan 0.000 0.529 144 L N 1.944 123.225 121.223 0.096 0.000 2.079 144 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 144 L C 2.553 179.505 176.870 0.138 0.000 1.081 144 L CA 1.976 56.872 54.840 0.094 0.000 0.752 144 L CB -0.981 41.132 42.059 0.091 0.000 0.896 144 L HN 0.993 nan 8.230 nan 0.000 0.433 145 K N -0.555 119.957 120.400 0.187 0.000 2.059 145 K HA -0.293 4.027 4.320 -0.000 0.000 0.212 145 K C 2.144 178.934 176.600 0.317 0.000 1.050 145 K CA 2.197 58.655 56.287 0.285 0.000 0.927 145 K CB -0.231 32.465 32.500 0.328 0.000 0.714 145 K HN 0.525 nan 8.250 nan 0.000 0.447 146 E N 0.287 120.556 120.200 0.115 0.000 2.107 146 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 146 E C 2.196 178.786 176.600 -0.017 0.000 0.982 146 E CA 0.523 56.756 56.400 -0.279 0.000 0.809 146 E CB 0.066 29.382 29.700 -0.640 0.000 0.756 146 E HN 0.324 nan 8.360 nan 0.000 0.459 147 L N 0.805 122.060 121.223 0.053 0.000 1.961 147 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 147 L C 2.476 179.351 176.870 0.007 0.000 1.072 147 L CA 1.779 56.638 54.840 0.032 0.000 0.749 147 L CB -0.525 41.521 42.059 -0.022 0.000 0.889 147 L HN 0.201 nan 8.230 nan 0.000 0.432 148 D N -0.368 120.078 120.400 0.077 0.000 2.157 148 D HA -0.318 4.322 4.640 -0.000 0.000 0.191 148 D C 1.983 178.420 176.300 0.228 0.000 1.004 148 D CA 1.754 55.826 54.000 0.119 0.000 0.854 148 D CB -0.145 40.784 40.800 0.216 0.000 0.936 148 D HN 0.226 nan 8.370 nan 0.000 0.446 149 F N 0.690 120.795 119.950 0.259 0.000 2.098 149 F HA 0.043 4.570 4.527 0.000 0.000 0.294 149 F C 2.259 178.224 175.800 0.275 0.000 1.107 149 F CA 1.342 59.580 58.000 0.396 0.000 1.234 149 F CB -0.081 39.201 39.000 0.471 0.000 1.002 149 F HN -0.145 nan 8.300 nan 0.000 0.472 150 K N 0.173 120.784 120.400 0.353 0.000 2.148 150 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 150 K C 2.088 178.827 176.600 0.232 0.000 1.050 150 K CA 1.569 58.034 56.287 0.298 0.000 0.942 150 K CB -0.244 32.487 32.500 0.386 0.000 0.724 150 K HN 0.335 nan 8.250 nan 0.000 0.446 151 I N 0.953 121.546 120.570 0.039 0.000 2.127 151 I HA -0.315 3.855 4.170 -0.000 0.000 0.241 151 I C 2.421 178.446 176.117 -0.153 0.000 1.075 151 I CA 1.383 62.567 61.300 -0.193 0.000 1.334 151 I CB -0.204 37.534 38.000 -0.437 0.000 1.040 151 I HN 0.140 nan 8.210 nan 0.000 0.405 152 R N 0.158 120.530 120.500 -0.212 0.000 2.096 152 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 152 R C 2.269 178.438 176.300 -0.219 0.000 1.127 152 R CA 1.362 57.269 56.100 -0.322 0.000 0.968 152 R CB -0.428 29.465 30.300 -0.678 0.000 0.861 152 R HN 0.469 nan 8.270 nan 0.000 0.440 153 Q N 0.891 120.572 119.800 -0.198 0.000 2.170 153 Q HA -0.219 4.121 4.340 -0.000 0.000 0.203 153 Q C 2.117 178.093 176.000 -0.039 0.000 0.976 153 Q CA 1.499 57.212 55.803 -0.151 0.000 0.858 153 Q CB 0.111 28.727 28.738 -0.204 0.000 0.907 153 Q HN 0.328 nan 8.270 nan 0.000 0.433 154 Q N -0.258 119.551 119.800 0.015 0.000 2.119 154 Q HA -0.119 4.221 4.340 -0.000 0.000 0.201 154 Q C 1.919 177.990 176.000 0.119 0.000 0.972 154 Q CA 1.026 56.881 55.803 0.087 0.000 0.847 154 Q CB 0.073 28.907 28.738 0.160 0.000 0.903 154 Q HN 0.448 nan 8.270 nan 0.000 0.433 155 L N -0.576 120.662 121.223 0.025 0.000 2.156 155 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 155 L C 2.223 179.113 176.870 0.033 0.000 1.095 155 L CA 0.330 55.191 54.840 0.034 0.000 0.770 155 L CB -0.168 41.781 42.059 -0.184 0.000 0.914 155 L HN 0.109 nan 8.230 nan 0.000 0.439 156 V N 0.111 120.009 119.914 -0.027 0.000 2.453 156 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 156 V C 2.102 178.231 176.094 0.058 0.000 1.048 156 V CA 1.584 63.890 62.300 0.011 0.000 1.049 156 V CB -0.447 31.364 31.823 -0.020 0.000 0.672 156 V HN 0.480 nan 8.190 nan 0.000 0.457 157 N N 0.327 119.051 118.700 0.040 0.000 2.290 157 N HA -0.023 4.717 4.740 -0.000 0.000 0.179 157 N C 1.391 176.898 175.510 -0.005 0.000 1.016 157 N CA 1.012 54.079 53.050 0.027 0.000 0.871 157 N CB -0.133 38.364 38.487 0.016 0.000 0.987 157 N HN 0.486 nan 8.380 nan 0.000 0.431 158 N N -0.989 117.702 118.700 -0.016 0.000 2.210 158 N HA 0.078 4.818 4.740 -0.000 0.000 0.203 158 N C -0.120 175.127 175.510 -0.439 0.000 1.175 158 N CA 0.174 53.093 53.050 -0.218 0.000 0.894 158 N CB 0.524 38.839 38.487 -0.286 0.000 1.041 158 N HN 0.237 nan 8.380 nan 0.000 0.506 159 Y N 0.043 120.321 120.300 -0.036 0.000 2.682 159 Y HA 0.355 4.905 4.550 -0.000 0.000 0.251 159 Y C 1.224 177.095 175.900 -0.049 0.000 1.172 159 Y CA -0.499 57.574 58.100 -0.044 0.000 1.186 159 Y CB 0.572 38.995 38.460 -0.061 0.000 1.216 159 Y HN -0.012 nan 8.280 nan 0.000 0.540 160 G N 1.453 110.290 108.800 0.062 0.000 2.305 160 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.287 160 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.287 160 G C -0.204 174.711 174.900 0.025 0.000 1.036 160 G CA 0.166 45.293 45.100 0.044 0.000 0.887 160 G HN 0.289 nan 8.290 nan 0.000 0.505 161 L N -0.376 120.837 121.223 -0.016 0.000 2.397 161 L HA 0.620 4.960 4.340 -0.000 0.000 0.271 161 L C 0.973 177.812 176.870 -0.052 0.000 1.148 161 L CA -0.549 54.171 54.840 -0.200 0.000 0.825 161 L CB -0.193 41.604 42.059 -0.437 0.000 1.117 161 L HN 0.572 nan 8.230 nan 0.000 0.456 162 Y N 3.492 123.843 120.300 0.085 0.000 3.589 162 Y HA -0.308 4.242 4.550 -0.000 0.000 0.218 162 Y C 1.039 176.993 175.900 0.091 0.000 1.234 162 Y CA 1.155 59.329 58.100 0.123 0.000 1.576 162 Y CB -1.916 36.671 38.460 0.211 0.000 1.487 162 Y HN 0.776 nan 8.280 nan 0.000 0.616 163 K N -1.862 118.607 120.400 0.115 0.000 2.509 163 K HA 0.439 4.759 4.320 -0.000 0.000 0.205 163 K C 1.742 178.344 176.600 0.003 0.000 1.336 163 K CA 0.596 56.871 56.287 -0.019 0.000 0.912 163 K CB -0.109 32.357 32.500 -0.058 0.000 1.568 163 K HN 0.097 nan 8.250 nan 0.000 0.475 164 G N 1.196 110.009 108.800 0.021 0.000 3.142 164 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.178 164 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.178 164 G C 1.065 175.989 174.900 0.040 0.000 1.941 164 G CA 0.890 46.003 45.100 0.023 0.000 0.902 164 G HN 0.387 nan 8.290 nan 0.000 0.517 165 T N -1.136 113.446 114.554 0.046 0.000 3.086 165 T HA 0.257 4.607 4.350 -0.000 0.000 0.250 165 T C 0.851 175.598 174.700 0.078 0.000 1.074 165 T CA 0.078 62.219 62.100 0.069 0.000 0.988 165 T CB 0.205 69.113 68.868 0.067 0.000 0.988 165 T HN 0.095 nan 8.240 nan 0.000 0.530 166 S N 2.211 117.941 115.700 0.050 0.000 2.443 166 S HA 0.368 4.838 4.470 -0.000 0.000 0.284 166 S C 0.714 175.322 174.600 0.014 0.000 1.206 166 S CA -0.501 57.708 58.200 0.016 0.000 1.074 166 S CB 1.129 64.313 63.200 -0.026 0.000 0.963 166 S HN 0.578 nan 8.310 nan 0.000 0.501 167 K N 2.698 123.102 120.400 0.006 0.000 3.130 167 K HA 0.098 4.418 4.320 -0.000 0.000 0.201 167 K C -0.730 175.808 176.600 -0.102 0.000 1.858 167 K CA -0.053 56.236 56.287 0.003 0.000 1.442 167 K CB 0.003 32.417 32.500 -0.144 0.000 2.171 167 K HN 0.482 nan 8.250 nan 0.000 0.617 168 Y N 0.604 120.951 120.300 0.079 0.000 2.281 168 Y HA 0.478 5.028 4.550 -0.000 0.000 0.337 168 Y C 1.075 176.976 175.900 0.003 0.000 1.304 168 Y CA 1.318 59.448 58.100 0.050 0.000 1.465 168 Y CB 1.220 39.704 38.460 0.039 0.000 1.350 168 Y HN 0.524 nan 8.280 nan 0.000 0.575 169 G N 0.638 109.545 108.800 0.178 0.000 2.316 169 G HA2 0.175 4.135 3.960 -0.000 0.000 0.349 169 G HA3 0.175 4.135 3.960 -0.000 0.000 0.349 169 G C -1.687 173.229 174.900 0.026 0.000 1.274 169 G CA -1.167 43.971 45.100 0.063 0.000 1.018 169 G HN 0.512 nan 8.290 nan 0.000 0.486 170 K N -0.976 119.414 120.400 -0.018 0.000 2.532 170 K HA 0.651 4.971 4.320 -0.000 0.000 0.265 170 K C -1.001 175.560 176.600 -0.066 0.000 0.948 170 K CA -0.802 55.466 56.287 -0.032 0.000 0.842 170 K CB 2.577 35.067 32.500 -0.017 0.000 1.392 170 K HN 0.467 nan 8.250 nan 0.000 0.436 171 I N 2.724 123.250 120.570 -0.074 0.000 2.412 171 I HA 0.362 4.532 4.170 -0.000 0.000 0.296 171 I C -0.617 175.459 176.117 -0.068 0.000 0.987 171 I CA -0.869 60.374 61.300 -0.094 0.000 1.180 171 I CB 1.136 39.062 38.000 -0.123 0.000 1.340 171 I HN 0.282 nan 8.210 nan 0.000 0.455 172 I N 7.404 127.936 120.570 -0.065 0.000 2.439 172 I HA 0.409 4.579 4.170 -0.000 0.000 0.285 172 I C -0.359 175.731 176.117 -0.044 0.000 1.021 172 I CA -0.428 60.843 61.300 -0.047 0.000 1.091 172 I CB 1.500 39.474 38.000 -0.045 0.000 1.242 172 I HN 0.396 nan 8.210 nan 0.000 0.439 173 I N 5.927 126.475 120.570 -0.038 0.000 2.339 173 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 173 I C 0.470 176.579 176.117 -0.013 0.000 0.994 173 I CA -0.414 60.869 61.300 -0.029 0.000 1.191 173 I CB 1.279 39.257 38.000 -0.038 0.000 1.343 173 I HN 0.432 nan 8.210 nan 0.000 0.458 174 N N 7.928 126.626 118.700 -0.003 0.000 2.430 174 N HA 0.236 4.976 4.740 -0.000 0.000 0.265 174 N C -1.264 174.251 175.510 0.009 0.000 1.100 174 N CA -0.033 53.017 53.050 0.001 0.000 0.961 174 N CB 1.077 39.566 38.487 0.003 0.000 1.075 174 N HN 0.596 nan 8.380 nan 0.000 0.478 175 L N 4.525 125.752 121.223 0.007 0.000 2.337 175 L HA 0.212 4.552 4.340 -0.000 0.000 0.269 175 L C 0.660 177.537 176.870 0.012 0.000 1.018 175 L CA -0.270 54.578 54.840 0.012 0.000 0.876 175 L CB 0.193 42.259 42.059 0.012 0.000 1.236 175 L HN 0.816 nan 8.230 nan 0.000 0.436 176 K N 2.249 122.657 120.400 0.014 0.000 3.274 176 K HA -0.230 4.090 4.320 -0.000 0.000 0.300 176 K C 0.343 176.948 176.600 0.009 0.000 1.230 176 K CA 1.083 57.377 56.287 0.012 0.000 0.884 176 K CB -0.581 31.926 32.500 0.012 0.000 1.242 176 K HN 0.890 nan 8.250 nan 0.000 0.467 177 D N -1.695 118.709 120.400 0.007 0.000 3.059 177 D HA -0.218 4.422 4.640 -0.000 0.000 0.213 177 D C 0.413 176.714 176.300 0.001 0.000 1.144 177 D CA 1.987 55.988 54.000 0.002 0.000 0.975 177 D CB -0.603 40.198 40.800 0.002 0.000 1.125 177 D HN 0.733 nan 8.370 nan 0.000 0.412 178 E N -0.467 119.735 120.200 0.003 0.000 2.372 178 E HA 0.118 4.468 4.350 -0.000 0.000 0.201 178 E C 0.384 176.986 176.600 0.004 0.000 0.938 178 E CA 0.223 56.625 56.400 0.004 0.000 0.944 178 E CB 0.516 30.219 29.700 0.006 0.000 0.937 178 E HN 0.229 nan 8.360 nan 0.000 0.495 179 N N 1.313 120.015 118.700 0.004 0.000 2.310 179 N HA 0.145 4.885 4.740 -0.000 0.000 0.292 179 N C -1.292 174.219 175.510 0.002 0.000 1.049 179 N CA -0.464 52.589 53.050 0.005 0.000 0.849 179 N CB 2.446 40.939 38.487 0.009 0.000 1.532 179 N HN -0.092 nan 8.380 nan 0.000 0.479 180 K N 1.771 122.170 120.400 -0.001 0.000 2.234 180 K HA 0.322 4.642 4.320 -0.000 0.000 0.277 180 K C -1.017 175.581 176.600 -0.002 0.000 1.038 180 K CA -0.432 55.852 56.287 -0.005 0.000 0.888 180 K CB 0.800 33.294 32.500 -0.010 0.000 1.091 180 K HN 0.223 nan 8.250 nan 0.000 0.467 181 V N 4.804 124.716 119.914 -0.004 0.000 2.348 181 V HA 0.169 4.289 4.120 -0.000 0.000 0.270 181 V C -0.114 175.974 176.094 -0.010 0.000 1.037 181 V CA -0.507 61.792 62.300 -0.002 0.000 0.872 181 V CB 0.764 32.587 31.823 0.001 0.000 1.002 181 V HN 0.835 nan 8.190 nan 0.000 0.464 182 E N 5.256 125.453 120.200 -0.005 0.000 2.151 182 E HA 0.637 4.987 4.350 -0.000 0.000 0.275 182 E C -1.218 175.379 176.600 -0.005 0.000 0.936 182 E CA -0.582 55.812 56.400 -0.010 0.000 0.777 182 E CB 1.349 31.046 29.700 -0.005 0.000 1.108 182 E HN 0.645 nan 8.360 nan 0.000 0.401 183 I N 3.292 123.853 120.570 -0.015 0.000 2.465 183 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 183 I C -0.413 175.699 176.117 -0.009 0.000 1.014 183 I CA -0.889 60.406 61.300 -0.009 0.000 1.093 183 I CB 1.875 39.863 38.000 -0.021 0.000 1.267 183 I HN 0.478 nan 8.210 nan 0.000 0.431 184 D N 6.089 126.495 120.400 0.009 0.000 2.280 184 D HA 0.234 4.874 4.640 -0.000 0.000 0.243 184 D C 0.864 177.179 176.300 0.025 0.000 1.129 184 D CA -0.173 53.843 54.000 0.028 0.000 0.848 184 D CB 1.636 42.467 40.800 0.051 0.000 1.107 184 D HN 0.500 nan 8.370 nan 0.000 0.471 185 L N 3.103 124.339 121.223 0.022 0.000 2.291 185 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 185 L C 2.422 179.352 176.870 0.100 0.000 1.120 185 L CA 0.711 55.572 54.840 0.035 0.000 0.799 185 L CB -0.065 41.971 42.059 -0.037 0.000 0.925 185 L HN 0.498 nan 8.230 nan 0.000 0.446 186 G N -1.106 107.732 108.800 0.064 0.000 2.470 186 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.220 186 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.220 186 G C 0.417 175.309 174.900 -0.013 0.000 1.121 186 G CA 0.477 45.566 45.100 -0.019 0.000 0.766 186 G HN 0.235 nan 8.290 nan 0.000 0.553 187 D N -1.423 118.987 120.400 0.016 0.000 2.523 187 D HA 0.335 4.975 4.640 -0.000 0.000 0.236 187 D C -0.371 175.905 176.300 -0.041 0.000 1.094 187 D CA -0.750 53.228 54.000 -0.036 0.000 0.942 187 D CB 1.901 42.688 40.800 -0.020 0.000 1.447 187 D HN 0.005 nan 8.370 nan 0.000 0.479 188 K N 1.012 121.330 120.400 -0.136 0.000 2.414 188 K HA 0.111 4.431 4.320 -0.000 0.000 0.272 188 K C 0.016 176.524 176.600 -0.153 0.000 0.993 188 K CA -0.486 55.725 56.287 -0.127 0.000 0.964 188 K CB 0.474 32.683 32.500 -0.485 0.000 0.925 188 K HN 0.294 nan 8.250 nan 0.000 0.487 189 L N 3.272 124.490 121.223 -0.008 0.000 2.525 189 L HA -0.024 4.316 4.340 -0.000 0.000 0.278 189 L C 0.105 176.848 176.870 -0.213 0.000 1.218 189 L CA 0.720 55.541 54.840 -0.031 0.000 0.878 189 L CB 0.509 42.636 42.059 0.113 0.000 1.127 189 L HN 0.727 nan 8.230 nan 0.000 0.492 190 Q N 2.593 122.301 119.800 -0.153 0.000 2.263 190 Q HA -0.053 4.287 4.340 -0.000 0.000 0.289 190 Q C 0.403 176.358 176.000 -0.075 0.000 1.061 190 Q CA 0.124 55.825 55.803 -0.170 0.000 0.927 190 Q CB 0.444 29.151 28.738 -0.052 0.000 1.154 190 Q HN 0.714 nan 8.270 nan 0.000 0.378 191 F N 2.739 122.673 119.950 -0.027 0.000 2.202 191 F HA -0.190 4.337 4.527 0.000 0.000 0.301 191 F C 1.723 177.550 175.800 0.045 0.000 1.082 191 F CA 1.346 59.348 58.000 0.004 0.000 1.313 191 F CB -0.028 38.955 39.000 -0.028 0.000 1.024 191 F HN 0.670 nan 8.300 nan 0.000 0.495 192 E N -0.515 119.819 120.200 0.223 0.000 2.347 192 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 192 E C 1.955 178.637 176.600 0.135 0.000 1.008 192 E CA 0.497 56.995 56.400 0.164 0.000 0.852 192 E CB -0.155 29.621 29.700 0.126 0.000 0.783 192 E HN 0.336 nan 8.360 nan 0.000 0.505 193 R N -0.465 120.109 120.500 0.124 0.000 2.246 193 R HA 0.201 4.541 4.340 -0.000 0.000 0.199 193 R C 1.839 178.218 176.300 0.132 0.000 0.984 193 R CA 0.345 56.509 56.100 0.107 0.000 1.015 193 R CB 0.010 30.358 30.300 0.080 0.000 0.930 193 R HN 0.217 nan 8.270 nan 0.000 0.475 194 M N 0.010 119.712 119.600 0.170 0.000 2.279 194 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 194 M C 2.054 178.463 176.300 0.182 0.000 1.062 194 M CA 1.546 56.964 55.300 0.197 0.000 1.099 194 M CB -0.162 32.589 32.600 0.252 0.000 1.394 194 M HN 0.294 nan 8.290 nan 0.000 0.426 195 G N -0.273 108.628 108.800 0.169 0.000 2.572 195 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 195 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 195 G C 0.093 175.080 174.900 0.146 0.000 1.133 195 G CA -0.006 45.194 45.100 0.166 0.000 0.791 195 G HN 0.293 nan 8.290 nan 0.000 0.538 196 D N -0.189 120.285 120.400 0.124 0.000 2.449 196 D HA 0.330 4.970 4.640 -0.000 0.000 0.236 196 D C -0.006 176.353 176.300 0.099 0.000 1.149 196 D CA 0.359 54.419 54.000 0.099 0.000 0.878 196 D CB 1.811 42.661 40.800 0.084 0.000 1.198 196 D HN -0.069 nan 8.370 nan 0.000 0.446 197 V N 2.748 122.711 119.914 0.082 0.000 2.709 197 V HA 0.400 4.520 4.120 -0.000 0.000 0.308 197 V C -0.277 175.852 176.094 0.057 0.000 1.062 197 V CA -0.874 61.472 62.300 0.077 0.000 0.901 197 V CB 1.994 33.868 31.823 0.085 0.000 1.003 197 V HN 0.319 nan 8.190 nan 0.000 0.425 198 L N 2.958 124.213 121.223 0.052 0.000 2.362 198 L HA 0.559 4.899 4.340 -0.000 0.000 0.271 198 L C -0.243 176.651 176.870 0.040 0.000 1.002 198 L CA -0.624 54.242 54.840 0.043 0.000 0.818 198 L CB 2.173 44.257 42.059 0.041 0.000 1.298 198 L HN 0.605 nan 8.230 nan 0.000 0.420 199 N N 0.814 119.534 118.700 0.034 0.000 2.401 199 N HA 0.077 4.817 4.740 -0.000 0.000 0.255 199 N C 0.780 176.309 175.510 0.032 0.000 1.110 199 N CA 0.126 53.195 53.050 0.030 0.000 0.949 199 N CB 1.383 39.885 38.487 0.025 0.000 1.110 199 N HN 0.502 nan 8.380 nan 0.000 0.490 200 S N 3.370 119.089 115.700 0.033 0.000 2.374 200 S HA -0.227 4.243 4.470 -0.000 0.000 0.227 200 S C 2.170 176.791 174.600 0.035 0.000 1.037 200 S CA 2.086 60.309 58.200 0.038 0.000 1.024 200 S CB -0.102 63.116 63.200 0.029 0.000 0.861 200 S HN 0.833 nan 8.310 nan 0.000 0.456 201 K N 1.253 121.669 120.400 0.026 0.000 2.288 201 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 201 K C 1.363 177.978 176.600 0.026 0.000 1.048 201 K CA 1.425 57.726 56.287 0.024 0.000 0.956 201 K CB -0.631 31.880 32.500 0.018 0.000 0.746 201 K HN 0.351 nan 8.250 nan 0.000 0.461 202 D N -0.129 120.286 120.400 0.026 0.000 2.355 202 D HA 0.105 4.745 4.640 -0.000 0.000 0.218 202 D C 0.148 176.465 176.300 0.028 0.000 1.004 202 D CA 0.088 54.103 54.000 0.024 0.000 0.880 202 D CB 0.057 40.870 40.800 0.022 0.000 0.911 202 D HN 0.505 nan 8.370 nan 0.000 0.528 203 I N 1.996 122.586 120.570 0.035 0.000 2.406 203 I HA 0.048 4.218 4.170 -0.000 0.000 0.293 203 I C 1.587 177.731 176.117 0.045 0.000 1.101 203 I CA -0.143 61.180 61.300 0.039 0.000 1.334 203 I CB 0.799 38.830 38.000 0.051 0.000 1.421 203 I HN -0.317 nan 8.210 nan 0.000 0.513 204 R N 4.547 125.071 120.500 0.040 0.000 2.240 204 R HA 0.224 4.564 4.340 -0.000 0.000 0.203 204 R C 0.733 177.077 176.300 0.073 0.000 1.011 204 R CA 0.115 56.244 56.100 0.048 0.000 1.007 204 R CB 0.230 30.552 30.300 0.035 0.000 0.911 204 R HN 0.900 nan 8.270 nan 0.000 0.468 205 G N 0.297 109.144 108.800 0.077 0.000 2.339 205 G HA2 0.258 4.218 3.960 -0.000 0.000 0.302 205 G HA3 0.258 4.218 3.960 -0.000 0.000 0.302 205 G C -1.605 173.347 174.900 0.088 0.000 1.425 205 G CA -0.953 44.220 45.100 0.122 0.000 0.899 205 G HN 0.008 nan 8.290 nan 0.000 0.619 206 I N 0.523 121.163 120.570 0.116 0.000 2.533 206 I HA 0.603 4.773 4.170 -0.000 0.000 0.290 206 I C -0.137 176.055 176.117 0.124 0.000 1.056 206 I CA -0.870 60.454 61.300 0.040 0.000 1.057 206 I CB 2.446 40.399 38.000 -0.078 0.000 1.240 206 I HN 0.465 nan 8.210 nan 0.000 0.423 207 S N 5.634 121.360 115.700 0.044 0.000 2.718 207 S HA 0.555 5.025 4.470 -0.000 0.000 0.294 207 S C -0.729 173.850 174.600 -0.034 0.000 1.157 207 S CA -0.489 57.736 58.200 0.040 0.000 1.121 207 S CB 0.683 63.854 63.200 -0.048 0.000 1.015 207 S HN 0.302 nan 8.310 nan 0.000 0.479 208 V N 4.805 124.683 119.914 -0.060 0.000 2.546 208 V HA 0.515 4.635 4.120 -0.000 0.000 0.284 208 V C 0.287 176.324 176.094 -0.095 0.000 1.050 208 V CA -0.304 61.928 62.300 -0.114 0.000 0.981 208 V CB 1.662 33.367 31.823 -0.197 0.000 0.990 208 V HN 0.866 nan 8.190 nan 0.000 0.474 209 T N 5.986 120.490 114.554 -0.083 0.000 2.906 209 T HA 0.548 4.898 4.350 -0.000 0.000 0.302 209 T C -0.347 174.320 174.700 -0.055 0.000 1.002 209 T CA -0.156 61.908 62.100 -0.060 0.000 0.988 209 T CB 0.588 69.431 68.868 -0.040 0.000 0.972 209 T HN 0.373 nan 8.240 nan 0.000 0.447 210 I N 3.283 123.817 120.570 -0.060 0.000 2.365 210 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 210 I C 0.816 176.933 176.117 0.000 0.000 1.004 210 I CA -0.471 60.804 61.300 -0.042 0.000 1.311 210 I CB 1.041 39.000 38.000 -0.068 0.000 1.401 210 I HN 0.576 nan 8.210 nan 0.000 0.491 211 N N 6.310 125.033 118.700 0.039 0.000 3.114 211 N HA 0.121 4.861 4.740 -0.000 0.000 0.289 211 N C -0.510 175.046 175.510 0.076 0.000 1.519 211 N CA -0.466 52.613 53.050 0.050 0.000 1.026 211 N CB 0.424 38.941 38.487 0.051 0.000 1.306 211 N HN 0.615 nan 8.380 nan 0.000 0.495 212 Q N 2.024 121.859 119.800 0.059 0.000 2.608 212 Q HA -0.048 4.292 4.340 -0.000 0.000 0.301 212 Q C -0.337 175.706 176.000 0.071 0.000 1.257 212 Q CA 0.887 56.730 55.803 0.068 0.000 1.044 212 Q CB 0.113 28.877 28.738 0.044 0.000 1.232 212 Q HN 0.587 nan 8.270 nan 0.000 0.448 213 I N 0.000 120.638 120.570 0.113 0.000 2.984 213 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 213 I CA 0.000 61.350 61.300 0.083 0.000 1.566 213 I CB 0.000 38.012 38.000 0.020 0.000 1.214 213 I HN 0.000 nan 8.210 nan 0.000 0.494