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 1cxq_1_A DATA FIRST_RESID 52 DATA SEQUENCE GRGLGPLQIW QTDFTLEPRM APRSWLAVTV DTASSAIVVT QHGRVTSVAA DATA SEQUENCE QHHWATAIAV LGRPKAIKTD NGSCFTSKST REWLARWGIA HTTGIPXXXX DATA SEQUENCE GQAMVERANR LLKDKIRVLA EGDGFMKRIP TSKQGELLAK AMYALNH 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 52 G HA2 0.000 nan 3.960 nan 0.000 0.244 52 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 52 G C 0.000 174.907 174.900 0.011 0.000 0.946 52 G CA 0.000 45.106 45.100 0.010 0.000 0.502 53 R N 1.326 121.832 120.500 0.009 0.000 2.075 53 R HA 0.197 4.537 4.340 0.000 0.000 0.232 53 R C 2.082 178.387 176.300 0.008 0.000 1.126 53 R CA 2.475 58.581 56.100 0.010 0.000 0.963 53 R CB -0.464 29.840 30.300 0.006 0.000 0.858 53 R HN 1.770 nan 8.270 nan 0.000 0.435 54 G N 0.507 109.310 108.800 0.005 0.000 2.596 54 G HA2 -0.368 3.592 3.960 0.000 0.000 0.304 54 G HA3 -0.368 3.592 3.960 0.000 0.000 0.304 54 G C 0.478 175.380 174.900 0.004 0.000 1.189 54 G CA 0.484 45.587 45.100 0.004 0.000 0.986 54 G HN 0.318 nan 8.290 nan 0.000 0.548 55 L N 2.869 124.094 121.223 0.005 0.000 2.628 55 L HA 0.425 4.766 4.340 0.000 0.000 0.229 55 L C 2.013 178.887 176.870 0.006 0.000 1.137 55 L CA 0.158 55.000 54.840 0.004 0.000 0.909 55 L CB -0.408 41.653 42.059 0.004 0.000 1.137 55 L HN 0.682 nan 8.230 nan 0.000 0.470 56 G N 0.814 109.619 108.800 0.008 0.000 2.653 56 G HA2 0.258 4.218 3.960 0.000 0.000 0.265 56 G HA3 0.258 4.218 3.960 0.000 0.000 0.265 56 G C -2.298 172.609 174.900 0.012 0.000 1.237 56 G CA -0.718 44.388 45.100 0.011 0.000 0.946 56 G HN -0.060 nan 8.290 nan 0.000 0.522 57 P HA 0.115 nan 4.420 nan 0.000 0.269 57 P C 0.129 177.440 177.300 0.019 0.000 1.209 57 P CA -0.105 63.006 63.100 0.018 0.000 0.776 57 P CB 0.662 32.377 31.700 0.024 0.000 0.876 58 L N 2.137 123.369 121.223 0.014 0.000 2.467 58 L HA 0.054 4.394 4.340 0.000 0.000 0.270 58 L C 1.296 178.175 176.870 0.014 0.000 1.205 58 L CA 0.102 54.945 54.840 0.005 0.000 0.828 58 L CB -0.325 41.732 42.059 -0.003 0.000 1.101 58 L HN 0.326 nan 8.230 nan 0.000 0.479 59 Q N 3.437 123.232 119.800 -0.009 0.000 3.027 59 Q HA 0.388 4.728 4.340 0.000 0.000 0.260 59 Q C -0.914 175.040 176.000 -0.077 0.000 1.379 59 Q CA 0.176 55.970 55.803 -0.016 0.000 1.038 59 Q CB 0.055 28.764 28.738 -0.050 0.000 1.578 59 Q HN 0.420 nan 8.270 nan 0.000 0.571 60 I N 1.061 121.642 120.570 0.018 0.000 2.436 60 I HA 0.403 4.573 4.170 0.000 0.000 0.289 60 I C -0.669 175.583 176.117 0.225 0.000 1.010 60 I CA -0.935 60.374 61.300 0.015 0.000 1.098 60 I CB 1.152 39.164 38.000 0.020 0.000 1.266 60 I HN 0.274 nan 8.210 nan 0.000 0.434 61 W N 4.076 125.356 121.300 -0.032 0.000 2.509 61 W HA 0.545 5.206 4.660 0.000 0.000 0.351 61 W C -0.284 176.235 176.519 0.001 0.000 1.107 61 W CA -0.944 56.395 57.345 -0.010 0.000 1.264 61 W CB 0.681 30.137 29.460 -0.007 0.000 1.312 61 W HN 0.342 nan 8.180 nan 0.000 0.608 62 Q N 0.674 120.625 119.800 0.252 0.000 2.337 62 Q HA 0.616 4.956 4.340 0.000 0.000 0.266 62 Q C -0.702 175.388 176.000 0.151 0.000 1.023 62 Q CA -0.463 55.431 55.803 0.153 0.000 0.829 62 Q CB 2.496 31.283 28.738 0.083 0.000 1.306 62 Q HN 0.200 nan 8.270 nan 0.000 0.449 63 T N 1.346 115.971 114.554 0.120 0.000 2.893 63 T HA 0.522 4.873 4.350 0.000 0.000 0.293 63 T C -1.299 173.367 174.700 -0.056 0.000 1.027 63 T CA -0.613 61.533 62.100 0.077 0.000 0.988 63 T CB 1.622 70.675 68.868 0.309 0.000 1.043 63 T HN 0.512 nan 8.240 nan 0.000 0.461 64 D N 0.101 120.469 120.400 -0.053 0.000 2.596 64 D HA 0.560 5.201 4.640 0.000 0.000 0.262 64 D C -1.618 174.648 176.300 -0.057 0.000 1.210 64 D CA -0.622 53.432 54.000 0.091 0.000 0.873 64 D CB 1.383 42.246 40.800 0.105 0.000 1.408 64 D HN 0.304 nan 8.370 nan 0.000 0.441 65 F N 0.317 120.337 119.950 0.116 0.000 2.450 65 F HA 0.559 5.086 4.527 0.001 0.000 0.332 65 F C 0.638 176.613 175.800 0.292 0.000 1.093 65 F CA -0.344 57.716 58.000 0.101 0.000 1.003 65 F CB 2.370 41.285 39.000 -0.142 0.000 1.151 65 F HN -0.007 nan 8.300 nan 0.000 0.474 66 T N 4.209 119.083 114.554 0.532 0.000 2.916 66 T HA 0.487 4.837 4.350 0.000 0.000 0.298 66 T C -1.687 173.102 174.700 0.148 0.000 1.031 66 T CA -0.577 61.725 62.100 0.336 0.000 0.993 66 T CB 0.899 69.858 68.868 0.151 0.000 1.045 66 T HN 0.442 nan 8.240 nan 0.000 0.454 67 L N 4.320 125.399 121.223 -0.241 0.000 2.276 67 L HA 0.731 5.071 4.340 0.000 0.000 0.286 67 L C -0.342 176.329 176.870 -0.332 0.000 1.061 67 L CA -0.053 54.367 54.840 -0.699 0.000 0.807 67 L CB 0.977 42.386 42.059 -1.082 0.000 1.177 67 L HN 0.656 nan 8.230 nan 0.000 0.429 68 E N 6.751 126.789 120.200 -0.269 0.000 2.518 68 E HA 0.447 4.798 4.350 0.000 0.000 0.240 68 E C -2.334 174.177 176.600 -0.148 0.000 0.996 68 E CA -2.327 53.984 56.400 -0.148 0.000 0.768 68 E CB 1.387 31.042 29.700 -0.074 0.000 1.329 68 E HN 0.379 nan 8.360 nan 0.000 0.408 69 P HA -0.094 nan 4.420 nan 0.000 0.223 69 P C 0.712 177.961 177.300 -0.085 0.000 1.144 69 P CA 0.831 63.857 63.100 -0.123 0.000 0.783 69 P CB 0.239 31.873 31.700 -0.110 0.000 0.771 70 R N -1.197 119.263 120.500 -0.066 0.000 2.193 70 R HA 0.019 4.359 4.340 0.000 0.000 0.229 70 R C 1.478 177.743 176.300 -0.058 0.000 1.110 70 R CA 0.912 56.984 56.100 -0.048 0.000 0.988 70 R CB -0.356 29.931 30.300 -0.020 0.000 0.871 70 R HN 0.233 nan 8.270 nan 0.000 0.458 71 M N -0.023 119.540 119.600 -0.061 0.000 2.419 71 M HA 0.216 4.696 4.480 0.000 0.000 0.252 71 M C 0.203 176.468 176.300 -0.060 0.000 1.143 71 M CA -0.206 55.061 55.300 -0.056 0.000 0.985 71 M CB 0.377 32.955 32.600 -0.037 0.000 1.489 71 M HN -0.053 nan 8.290 nan 0.000 0.484 72 A N 2.365 125.142 122.820 -0.072 0.000 2.483 72 A HA 0.229 4.550 4.320 0.000 0.000 0.238 72 A C -1.143 176.408 177.584 -0.054 0.000 1.070 72 A CA -0.686 51.312 52.037 -0.065 0.000 0.770 72 A CB -0.288 18.668 19.000 -0.072 0.000 1.008 72 A HN 0.203 nan 8.150 nan 0.000 0.497 73 P HA -0.041 nan 4.420 nan 0.000 0.227 73 P C 0.305 177.603 177.300 -0.003 0.000 1.161 73 P CA 0.787 63.873 63.100 -0.022 0.000 0.788 73 P CB 0.179 31.872 31.700 -0.012 0.000 0.822 74 R N 0.894 121.394 120.500 -0.000 0.000 4.071 74 R HA 0.184 4.524 4.340 0.000 0.000 0.220 74 R C 1.056 177.374 176.300 0.030 0.000 1.614 74 R CA 0.027 56.148 56.100 0.034 0.000 1.505 74 R CB -0.375 29.931 30.300 0.010 0.000 1.384 74 R HN 0.209 nan 8.270 nan 0.000 0.758 75 S N -1.086 114.610 115.700 -0.006 0.000 2.558 75 S HA 0.010 4.480 4.470 0.000 0.000 0.217 75 S C 0.244 174.780 174.600 -0.107 0.000 0.975 75 S CA -0.446 57.696 58.200 -0.097 0.000 0.912 75 S CB 0.067 63.147 63.200 -0.200 0.000 0.776 75 S HN 0.425 nan 8.310 nan 0.000 0.526 76 W N 2.245 123.589 121.300 0.073 0.000 2.358 76 W HA 0.510 5.171 4.660 0.000 0.000 0.307 76 W C -0.466 176.188 176.519 0.225 0.000 1.203 76 W CA -0.905 56.528 57.345 0.147 0.000 1.279 76 W CB 0.523 30.061 29.460 0.129 0.000 1.264 76 W HN 0.100 nan 8.180 nan 0.000 0.474 77 L N 4.858 126.342 121.223 0.434 0.000 2.264 77 L HA 0.539 4.879 4.340 0.000 0.000 0.289 77 L C 0.540 177.496 176.870 0.144 0.000 1.044 77 L CA -0.880 54.109 54.840 0.248 0.000 0.807 77 L CB 0.672 42.798 42.059 0.111 0.000 1.192 77 L HN 0.415 nan 8.230 nan 0.000 0.425 78 A N 4.570 127.331 122.820 -0.097 0.000 2.289 78 A HA 0.651 4.971 4.320 0.000 0.000 0.298 78 A C -0.359 176.817 177.584 -0.679 0.000 1.208 78 A CA -0.360 51.154 52.037 -0.871 0.000 0.845 78 A CB 0.742 18.941 19.000 -1.335 0.000 1.125 78 A HN 0.454 nan 8.150 nan 0.000 0.517 79 V N 2.946 122.520 119.914 -0.568 0.000 2.483 79 V HA 0.495 4.615 4.120 0.000 0.000 0.297 79 V C 0.045 176.059 176.094 -0.134 0.000 1.027 79 V CA -0.343 61.826 62.300 -0.219 0.000 0.855 79 V CB 1.848 33.611 31.823 -0.099 0.000 0.995 79 V HN 0.916 nan 8.190 nan 0.000 0.424 80 T N 4.265 118.838 114.554 0.031 0.000 2.829 80 T HA 0.631 4.981 4.350 0.000 0.000 0.280 80 T C -0.487 174.137 174.700 -0.126 0.000 0.999 80 T CA -0.364 61.740 62.100 0.008 0.000 0.983 80 T CB 1.776 70.627 68.868 -0.028 0.000 0.968 80 T HN 0.347 nan 8.240 nan 0.000 0.446 81 V N 3.160 123.013 119.914 -0.101 0.000 2.417 81 V HA 0.330 4.451 4.120 0.000 0.000 0.291 81 V C -0.153 175.862 176.094 -0.132 0.000 1.024 81 V CA -0.945 61.286 62.300 -0.116 0.000 0.861 81 V CB 1.809 33.608 31.823 -0.040 0.000 0.985 81 V HN 0.849 nan 8.190 nan 0.000 0.436 82 D N 3.230 123.515 120.400 -0.191 0.000 2.338 82 D HA 0.097 4.737 4.640 0.000 0.000 0.255 82 D C 1.453 177.786 176.300 0.055 0.000 1.237 82 D CA 0.352 54.327 54.000 -0.042 0.000 0.883 82 D CB 1.692 42.453 40.800 -0.065 0.000 1.087 82 D HN 0.728 nan 8.370 nan 0.000 0.485 83 T N 1.199 115.828 114.554 0.124 0.000 3.007 83 T HA -0.038 4.312 4.350 0.000 0.000 0.270 83 T C 1.706 176.443 174.700 0.061 0.000 1.107 83 T CA 0.762 62.908 62.100 0.076 0.000 1.118 83 T CB -0.071 68.844 68.868 0.079 0.000 0.889 83 T HN 0.310 nan 8.240 nan 0.000 0.506 84 A N 1.880 124.749 122.820 0.082 0.000 1.929 84 A HA 0.121 4.441 4.320 0.000 0.000 0.216 84 A C 2.582 180.187 177.584 0.035 0.000 1.176 84 A CA 1.584 53.656 52.037 0.058 0.000 0.628 84 A CB -0.506 18.538 19.000 0.073 0.000 0.816 84 A HN 0.732 nan 8.150 nan 0.000 0.444 85 S N -3.775 111.941 115.700 0.027 0.000 2.549 85 S HA 0.256 4.727 4.470 0.000 0.000 0.225 85 S C 0.749 175.336 174.600 -0.022 0.000 1.039 85 S CA 0.957 59.158 58.200 0.003 0.000 0.942 85 S CB 0.235 63.435 63.200 0.000 0.000 0.881 85 S HN 0.792 nan 8.310 nan 0.000 0.503 86 S N 0.514 116.199 115.700 -0.024 0.000 3.084 86 S HA -0.137 4.333 4.470 0.000 0.000 0.277 86 S C 0.528 175.081 174.600 -0.077 0.000 1.295 86 S CA 0.499 58.673 58.200 -0.043 0.000 1.170 86 S CB -2.273 60.904 63.200 -0.039 0.000 1.412 86 S HN 1.391 nan 8.310 nan 0.000 0.669 87 A N 0.858 123.622 122.820 -0.094 0.000 2.483 87 A HA 0.573 4.893 4.320 0.000 0.000 0.238 87 A C 0.356 177.851 177.584 -0.148 0.000 1.070 87 A CA 0.321 52.277 52.037 -0.134 0.000 0.770 87 A CB -0.068 18.853 19.000 -0.130 0.000 1.008 87 A HN 1.076 nan 8.150 nan 0.000 0.497 88 I N -0.297 120.188 120.570 -0.143 0.000 2.530 88 I HA 0.774 4.944 4.170 0.000 0.000 0.297 88 I C -0.936 175.109 176.117 -0.121 0.000 1.011 88 I CA -0.917 60.307 61.300 -0.128 0.000 1.107 88 I CB 2.189 40.137 38.000 -0.086 0.000 1.285 88 I HN 0.259 nan 8.210 nan 0.000 0.436 89 V N 6.249 126.088 119.914 -0.125 0.000 2.540 89 V HA 0.598 4.719 4.120 0.000 0.000 0.302 89 V C -0.463 175.659 176.094 0.048 0.000 1.035 89 V CA -0.709 61.547 62.300 -0.075 0.000 0.873 89 V CB 1.816 33.528 31.823 -0.186 0.000 0.992 89 V HN 0.659 nan 8.190 nan 0.000 0.428 90 V N 4.951 124.904 119.914 0.065 0.000 2.709 90 V HA 0.896 5.016 4.120 0.000 0.000 0.308 90 V C -0.195 175.968 176.094 0.114 0.000 1.062 90 V CA 0.091 62.449 62.300 0.096 0.000 0.901 90 V CB 2.594 34.439 31.823 0.037 0.000 1.003 90 V HN 1.098 nan 8.190 nan 0.000 0.425 91 T N 2.989 117.648 114.554 0.174 0.000 2.906 91 T HA 0.621 4.971 4.350 0.000 0.000 0.295 91 T C -0.779 173.917 174.700 -0.007 0.000 1.061 91 T CA -0.756 61.404 62.100 0.100 0.000 1.000 91 T CB 1.974 70.979 68.868 0.228 0.000 1.103 91 T HN 0.704 nan 8.240 nan 0.000 0.486 92 Q N 1.083 120.756 119.800 -0.211 0.000 2.230 92 Q HA 0.428 4.768 4.340 0.000 0.000 0.253 92 Q C -0.695 174.972 176.000 -0.555 0.000 0.919 92 Q CA -0.795 54.890 55.803 -0.197 0.000 0.908 92 Q CB 0.963 29.630 28.738 -0.119 0.000 1.245 92 Q HN 0.659 nan 8.270 nan 0.000 0.437 93 H N 0.144 119.314 119.070 0.168 0.000 2.930 93 H HA 0.158 4.714 4.556 0.000 0.000 0.371 93 H C 0.454 175.890 175.328 0.180 0.000 1.169 93 H CA -0.376 55.775 56.048 0.171 0.000 1.157 93 H CB 2.057 31.944 29.762 0.208 0.000 1.789 93 H HN 0.919 nan 8.280 nan 0.000 0.547 94 G N 1.320 110.249 108.800 0.215 0.000 2.430 94 G HA2 -0.063 3.897 3.960 0.000 0.000 0.216 94 G HA3 -0.063 3.897 3.960 0.000 0.000 0.216 94 G C 0.517 175.548 174.900 0.218 0.000 1.146 94 G CA 0.350 45.552 45.100 0.170 0.000 0.793 94 G HN 0.254 nan 8.290 nan 0.000 0.537 95 R N -0.846 119.744 120.500 0.149 0.000 2.725 95 R HA 0.389 4.730 4.340 0.000 0.000 0.277 95 R C -1.513 174.570 176.300 -0.362 0.000 0.987 95 R CA -0.844 55.247 56.100 -0.016 0.000 0.901 95 R CB 1.620 31.877 30.300 -0.072 0.000 1.207 95 R HN -0.075 nan 8.270 nan 0.000 0.463 96 V N 3.183 122.592 119.914 -0.841 0.000 2.372 96 V HA 0.390 4.511 4.120 0.000 0.000 0.261 96 V C -0.349 175.187 176.094 -0.930 0.000 1.055 96 V CA 0.421 61.876 62.300 -1.408 0.000 0.930 96 V CB 0.375 30.865 31.823 -2.223 0.000 1.031 96 V HN 0.936 nan 8.190 nan 0.000 0.479 97 T N 1.637 115.717 114.554 -0.790 0.000 2.864 97 T HA 0.371 4.721 4.350 0.000 0.000 0.299 97 T C 0.937 175.339 174.700 -0.497 0.000 1.166 97 T CA 0.060 61.847 62.100 -0.522 0.000 1.007 97 T CB 1.640 70.300 68.868 -0.346 0.000 1.219 97 T HN 0.305 nan 8.240 nan 0.000 0.506 98 S N 0.322 115.802 115.700 -0.366 0.000 2.359 98 S HA -0.159 4.312 4.470 0.000 0.000 0.224 98 S C 2.354 176.756 174.600 -0.330 0.000 1.035 98 S CA 1.805 59.828 58.200 -0.295 0.000 1.018 98 S CB -0.843 62.257 63.200 -0.168 0.000 0.876 98 S HN 0.932 nan 8.310 nan 0.000 0.448 99 V N 0.465 120.181 119.914 -0.330 0.000 2.515 99 V HA -0.011 4.109 4.120 0.000 0.000 0.250 99 V C 2.301 178.025 176.094 -0.617 0.000 1.058 99 V CA 1.394 63.423 62.300 -0.452 0.000 1.064 99 V CB -1.504 30.102 31.823 -0.362 0.000 0.675 99 V HN 0.410 nan 8.190 nan 0.000 0.461 100 A N 0.973 123.515 122.820 -0.464 0.000 1.902 100 A HA 0.030 4.350 4.320 0.000 0.000 0.217 100 A C 2.537 179.840 177.584 -0.469 0.000 1.181 100 A CA 2.473 54.251 52.037 -0.432 0.000 0.623 100 A CB -1.145 17.595 19.000 -0.433 0.000 0.818 100 A HN 0.963 nan 8.150 nan 0.000 0.443 101 A N -0.607 121.971 122.820 -0.404 0.000 1.908 101 A HA -0.251 4.070 4.320 0.000 0.000 0.218 101 A C 2.126 179.249 177.584 -0.769 0.000 1.181 101 A CA 1.840 53.499 52.037 -0.630 0.000 0.627 101 A CB -0.618 18.011 19.000 -0.620 0.000 0.818 101 A HN 0.670 nan 8.150 nan 0.000 0.445 102 Q N -1.409 117.993 119.800 -0.662 0.000 2.084 102 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 102 Q C 2.113 177.879 176.000 -0.390 0.000 0.978 102 Q CA 1.564 56.806 55.803 -0.934 0.000 0.844 102 Q CB -0.316 27.755 28.738 -1.111 0.000 0.898 102 Q HN 0.770 nan 8.270 nan 0.000 0.426 103 H N -0.702 118.244 119.070 -0.208 0.000 2.352 103 H HA -0.146 4.410 4.556 0.000 0.000 0.299 103 H C 1.962 177.321 175.328 0.052 0.000 1.097 103 H CA 1.800 57.859 56.048 0.018 0.000 1.311 103 H CB -0.584 29.243 29.762 0.108 0.000 1.377 103 H HN 0.421 nan 8.280 nan 0.000 0.504 104 H N -0.203 118.870 119.070 0.005 0.000 2.290 104 H HA -0.177 4.379 4.556 0.000 0.000 0.298 104 H C 1.804 177.140 175.328 0.015 0.000 1.087 104 H CA 1.967 57.985 56.048 -0.050 0.000 1.291 104 H CB -0.333 29.220 29.762 -0.348 0.000 1.369 104 H HN 0.231 nan 8.280 nan 0.000 0.492 105 W N 0.756 121.962 121.300 -0.157 0.000 2.374 105 W HA -0.002 4.658 4.660 0.000 0.000 0.288 105 W C 2.788 179.324 176.519 0.029 0.000 1.218 105 W CA 1.332 58.627 57.345 -0.084 0.000 1.245 105 W CB -1.187 28.263 29.460 -0.016 0.000 1.126 105 W HN 0.452 nan 8.180 nan 0.000 0.545 106 A N 0.252 123.278 122.820 0.344 0.000 1.883 106 A HA -0.226 4.094 4.320 0.000 0.000 0.217 106 A C 2.046 179.724 177.584 0.157 0.000 1.186 106 A CA 2.779 55.022 52.037 0.343 0.000 0.624 106 A CB -1.192 18.083 19.000 0.458 0.000 0.822 106 A HN 0.217 nan 8.150 nan 0.000 0.444 107 T N 0.128 114.732 114.554 0.083 0.000 2.746 107 T HA 0.013 4.363 4.350 0.000 0.000 0.267 107 T C 2.217 176.894 174.700 -0.039 0.000 1.039 107 T CA 1.537 63.645 62.100 0.015 0.000 1.142 107 T CB -0.448 68.412 68.868 -0.013 0.000 0.866 107 T HN 0.611 nan 8.240 nan 0.000 0.444 108 A N 1.056 123.795 122.820 -0.135 0.000 1.933 108 A HA -0.024 4.296 4.320 0.000 0.000 0.218 108 A C 2.255 179.871 177.584 0.052 0.000 1.175 108 A CA 1.182 53.102 52.037 -0.195 0.000 0.628 108 A CB -0.768 17.966 19.000 -0.444 0.000 0.814 108 A HN 0.536 nan 8.150 nan 0.000 0.444 109 I N -0.293 120.399 120.570 0.203 0.000 2.226 109 I HA -0.269 3.901 4.170 0.000 0.000 0.245 109 I C 2.949 179.126 176.117 0.101 0.000 1.100 109 I CA 0.975 62.374 61.300 0.165 0.000 1.374 109 I CB -0.324 37.565 38.000 -0.185 0.000 1.057 109 I HN 0.353 nan 8.210 nan 0.000 0.413 110 A N 0.318 123.185 122.820 0.078 0.000 1.940 110 A HA -0.150 4.171 4.320 0.000 0.000 0.219 110 A C 2.406 180.030 177.584 0.067 0.000 1.176 110 A CA 1.890 53.976 52.037 0.081 0.000 0.631 110 A CB -0.808 18.238 19.000 0.077 0.000 0.814 110 A HN 0.263 nan 8.150 nan 0.000 0.446 111 V N -0.709 119.232 119.914 0.045 0.000 2.379 111 V HA -0.087 4.034 4.120 0.000 0.000 0.243 111 V C 2.277 178.400 176.094 0.049 0.000 1.035 111 V CA 1.726 64.045 62.300 0.031 0.000 1.035 111 V CB -0.482 31.333 31.823 -0.014 0.000 0.673 111 V HN 0.531 nan 8.190 nan 0.000 0.457 112 L N -0.676 120.590 121.223 0.071 0.000 2.556 112 L HA 0.523 4.863 4.340 0.000 0.000 0.226 112 L C 1.070 178.068 176.870 0.213 0.000 1.089 112 L CA 0.667 55.584 54.840 0.128 0.000 0.864 112 L CB -0.063 42.055 42.059 0.098 0.000 1.067 112 L HN 0.540 nan 8.230 nan 0.000 0.477 113 G N 1.023 109.942 108.800 0.198 0.000 2.661 113 G HA2 -0.223 3.737 3.960 0.000 0.000 0.685 113 G HA3 -0.223 3.737 3.960 0.000 0.000 0.685 113 G C -0.636 174.343 174.900 0.131 0.000 1.298 113 G CA -0.737 44.452 45.100 0.149 0.000 0.855 113 G HN 0.172 nan 8.290 nan 0.000 0.560 114 R N 1.316 121.821 120.500 0.008 0.000 2.267 114 R HA 0.483 4.823 4.340 0.000 0.000 0.319 114 R C -1.606 174.530 176.300 -0.274 0.000 1.067 114 R CA -1.118 54.894 56.100 -0.147 0.000 0.936 114 R CB 0.615 30.897 30.300 -0.030 0.000 1.006 114 R HN 0.503 nan 8.270 nan 0.000 0.452 115 P HA 0.129 nan 4.420 nan 0.000 0.276 115 P C -0.483 176.540 177.300 -0.461 0.000 1.252 115 P CA -0.485 62.176 63.100 -0.732 0.000 0.802 115 P CB 1.033 31.714 31.700 -1.698 0.000 1.035 116 K N -0.158 120.048 120.400 -0.323 0.000 2.167 116 K HA 0.220 4.540 4.320 0.000 0.000 0.203 116 K C 0.915 177.375 176.600 -0.233 0.000 1.052 116 K CA 0.878 57.035 56.287 -0.216 0.000 0.956 116 K CB -0.273 32.147 32.500 -0.132 0.000 0.735 116 K HN 0.659 nan 8.250 nan 0.000 0.451 117 A N 0.473 123.120 122.820 -0.289 0.000 2.606 117 A HA 0.703 5.023 4.320 0.000 0.000 0.293 117 A C -1.338 176.083 177.584 -0.271 0.000 1.082 117 A CA -0.720 51.182 52.037 -0.226 0.000 0.685 117 A CB 1.281 20.213 19.000 -0.114 0.000 1.284 117 A HN 0.061 nan 8.150 nan 0.000 0.408 118 I N 0.951 121.403 120.570 -0.195 0.000 2.498 118 I HA 0.425 4.596 4.170 0.000 0.000 0.290 118 I C -0.437 175.715 176.117 0.057 0.000 1.032 118 I CA -0.826 60.411 61.300 -0.105 0.000 1.073 118 I CB 2.321 40.131 38.000 -0.317 0.000 1.251 118 I HN 0.630 nan 8.210 nan 0.000 0.426 119 K N 4.875 125.324 120.400 0.082 0.000 2.185 119 K HA 0.666 4.986 4.320 0.000 0.000 0.269 119 K C -0.436 176.191 176.600 0.045 0.000 0.987 119 K CA -0.139 56.191 56.287 0.073 0.000 0.865 119 K CB 1.263 33.792 32.500 0.047 0.000 1.090 119 K HN 0.766 nan 8.250 nan 0.000 0.450 120 T N -0.134 114.428 114.554 0.013 0.000 2.804 120 T HA 0.499 4.850 4.350 0.000 0.000 0.290 120 T C -0.472 174.214 174.700 -0.024 0.000 1.099 120 T CA -0.841 61.165 62.100 -0.157 0.000 1.011 120 T CB 0.912 69.394 68.868 -0.644 0.000 1.291 120 T HN 0.604 nan 8.240 nan 0.000 0.523 121 D N -0.181 120.245 120.400 0.045 0.000 2.478 121 D HA 0.215 4.855 4.640 0.000 0.000 0.274 121 D C 0.273 176.710 176.300 0.228 0.000 1.234 121 D CA -0.809 53.276 54.000 0.141 0.000 1.069 121 D CB 0.035 40.936 40.800 0.168 0.000 1.113 121 D HN 0.491 nan 8.370 nan 0.000 0.571 122 N N -0.929 117.878 118.700 0.178 0.000 2.346 122 N HA 0.187 4.927 4.740 0.000 0.000 0.225 122 N C 0.349 175.962 175.510 0.170 0.000 1.144 122 N CA -0.087 53.061 53.050 0.164 0.000 0.837 122 N CB 0.242 38.780 38.487 0.085 0.000 1.069 122 N HN 0.522 nan 8.380 nan 0.000 0.487 123 G N -0.219 108.727 108.800 0.243 0.000 2.554 123 G HA2 0.031 3.991 3.960 0.000 0.000 0.238 123 G HA3 0.031 3.991 3.960 0.000 0.000 0.238 123 G C 0.897 175.801 174.900 0.007 0.000 1.259 123 G CA -0.320 44.825 45.100 0.075 0.000 0.843 123 G HN 0.081 nan 8.290 nan 0.000 0.582 124 S N 0.151 115.794 115.700 -0.096 0.000 2.419 124 S HA -0.179 4.292 4.470 0.000 0.000 0.233 124 S C 2.312 176.818 174.600 -0.156 0.000 1.016 124 S CA 1.370 59.514 58.200 -0.095 0.000 0.974 124 S CB -0.228 62.897 63.200 -0.125 0.000 0.786 124 S HN 0.684 nan 8.310 nan 0.000 0.492 125 C N 0.566 119.651 119.300 -0.359 0.000 2.437 125 C HA 0.099 4.559 4.460 0.000 0.000 0.283 125 C C 1.803 176.609 174.990 -0.308 0.000 1.424 125 C CA -0.000 58.739 59.018 -0.465 0.000 1.782 125 C CB -1.690 25.558 27.740 -0.819 0.000 1.833 125 C HN 0.498 nan 8.230 nan 0.000 0.532 126 F N 1.051 121.038 119.950 0.060 0.000 2.678 126 F HA 0.085 4.612 4.527 0.000 0.000 0.291 126 F C 2.366 178.342 175.800 0.292 0.000 1.123 126 F CA 1.119 59.245 58.000 0.211 0.000 1.395 126 F CB -0.942 38.237 39.000 0.299 0.000 1.121 126 F HN 0.218 nan 8.300 nan 0.000 0.592 127 T N -2.752 112.000 114.554 0.330 0.000 3.054 127 T HA 0.161 4.511 4.350 0.000 0.000 0.255 127 T C 0.817 175.613 174.700 0.160 0.000 1.035 127 T CA 0.093 62.345 62.100 0.253 0.000 0.941 127 T CB -0.742 68.227 68.868 0.168 0.000 1.026 127 T HN 0.070 nan 8.240 nan 0.000 0.533 128 S N 1.044 116.818 115.700 0.123 0.000 2.576 128 S HA 0.223 4.693 4.470 0.000 0.000 0.272 128 S C 1.281 175.945 174.600 0.107 0.000 1.352 128 S CA -0.660 57.586 58.200 0.077 0.000 1.021 128 S CB 1.442 64.658 63.200 0.027 0.000 0.887 128 S HN 0.416 nan 8.310 nan 0.000 0.542 129 K N 0.916 121.365 120.400 0.081 0.000 2.063 129 K HA -0.158 4.162 4.320 0.000 0.000 0.208 129 K C 2.337 179.005 176.600 0.114 0.000 1.048 129 K CA 1.640 57.981 56.287 0.091 0.000 0.928 129 K CB -0.650 31.888 32.500 0.064 0.000 0.713 129 K HN 0.664 nan 8.250 nan 0.000 0.442 130 S N -0.290 115.470 115.700 0.100 0.000 2.353 130 S HA -0.146 4.324 4.470 0.000 0.000 0.222 130 S C 1.831 176.551 174.600 0.200 0.000 1.035 130 S CA 2.139 60.415 58.200 0.125 0.000 1.025 130 S CB -0.507 62.734 63.200 0.069 0.000 0.902 130 S HN 0.489 nan 8.310 nan 0.000 0.440 131 T N 2.161 116.825 114.554 0.183 0.000 2.777 131 T HA 0.007 4.357 4.350 0.000 0.000 0.266 131 T C 1.967 176.865 174.700 0.330 0.000 1.040 131 T CA 1.122 63.388 62.100 0.276 0.000 1.141 131 T CB -0.240 68.783 68.868 0.259 0.000 0.868 131 T HN 0.421 nan 8.240 nan 0.000 0.444 132 R N 0.770 121.429 120.500 0.264 0.000 2.091 132 R HA -0.114 4.226 4.340 0.000 0.000 0.238 132 R C 2.540 178.971 176.300 0.219 0.000 1.136 132 R CA 1.498 57.745 56.100 0.245 0.000 0.959 132 R CB -0.235 30.187 30.300 0.203 0.000 0.856 132 R HN 0.330 nan 8.270 nan 0.000 0.437 133 E N 0.216 120.542 120.200 0.211 0.000 2.106 133 E HA -0.205 4.145 4.350 0.000 0.000 0.192 133 E C 1.616 178.358 176.600 0.237 0.000 0.984 133 E CA 1.183 57.691 56.400 0.180 0.000 0.806 133 E CB -0.316 29.473 29.700 0.149 0.000 0.750 133 E HN 0.392 nan 8.360 nan 0.000 0.458 134 W N 0.459 121.846 121.300 0.145 0.000 2.358 134 W HA -0.105 4.555 4.660 0.000 0.000 0.303 134 W C 1.733 178.398 176.519 0.244 0.000 1.208 134 W CA 1.641 59.115 57.345 0.215 0.000 1.274 134 W CB -0.160 29.457 29.460 0.262 0.000 1.138 134 W HN 0.108 nan 8.180 nan 0.000 0.515 135 L N 0.260 121.785 121.223 0.504 0.000 2.093 135 L HA -0.160 4.180 4.340 0.000 0.000 0.208 135 L C 2.706 179.637 176.870 0.101 0.000 1.085 135 L CA 1.260 56.250 54.840 0.251 0.000 0.755 135 L CB -1.254 40.864 42.059 0.098 0.000 0.904 135 L HN 0.080 nan 8.230 nan 0.000 0.435 136 A N 0.009 122.886 122.820 0.095 0.000 1.933 136 A HA -0.235 4.085 4.320 0.000 0.000 0.218 136 A C 2.447 180.013 177.584 -0.030 0.000 1.175 136 A CA 1.569 53.625 52.037 0.033 0.000 0.628 136 A CB -0.586 18.440 19.000 0.043 0.000 0.814 136 A HN 0.342 nan 8.150 nan 0.000 0.444 137 R N -1.561 118.897 120.500 -0.070 0.000 2.105 137 R HA -0.210 4.130 4.340 0.000 0.000 0.239 137 R C 1.690 177.791 176.300 -0.333 0.000 1.135 137 R CA 1.954 57.922 56.100 -0.220 0.000 0.967 137 R CB -0.331 29.788 30.300 -0.301 0.000 0.861 137 R HN 0.691 nan 8.270 nan 0.000 0.442 138 W N -0.224 120.870 121.300 -0.343 0.000 2.905 138 W HA 0.217 4.878 4.660 0.000 0.000 0.251 138 W C 1.105 177.487 176.519 -0.227 0.000 1.305 138 W CA 0.772 57.914 57.345 -0.339 0.000 1.465 138 W CB 0.295 29.465 29.460 -0.484 0.000 1.122 138 W HN 0.425 nan 8.180 nan 0.000 0.659 139 G N 1.353 110.157 108.800 0.006 0.000 2.221 139 G HA2 -0.318 3.642 3.960 0.000 0.000 0.265 139 G HA3 -0.318 3.642 3.960 0.000 0.000 0.265 139 G C -0.211 174.667 174.900 -0.037 0.000 1.041 139 G CA -0.209 44.879 45.100 -0.020 0.000 0.807 139 G HN 0.217 nan 8.290 nan 0.000 0.502 140 I N 0.983 121.521 120.570 -0.053 0.000 2.321 140 I HA 0.577 4.747 4.170 0.000 0.000 0.291 140 I C 0.939 176.991 176.117 -0.107 0.000 0.998 140 I CA -0.590 60.623 61.300 -0.144 0.000 1.227 140 I CB 1.650 39.489 38.000 -0.268 0.000 1.368 140 I HN 0.305 nan 8.210 nan 0.000 0.466 141 A N 6.380 129.139 122.820 -0.101 0.000 2.407 141 A HA 0.222 4.542 4.320 0.000 0.000 0.248 141 A C -0.473 177.106 177.584 -0.007 0.000 1.082 141 A CA 0.088 52.099 52.037 -0.043 0.000 0.785 141 A CB 0.114 19.084 19.000 -0.049 0.000 1.020 141 A HN 0.874 nan 8.150 nan 0.000 0.489 142 H N 0.447 119.467 119.070 -0.084 0.000 2.589 142 H HA 0.576 5.132 4.556 0.000 0.000 0.351 142 H C -1.073 174.232 175.328 -0.039 0.000 1.074 142 H CA -0.206 55.796 56.048 -0.077 0.000 1.203 142 H CB 1.619 31.357 29.762 -0.039 0.000 1.558 142 H HN 0.711 nan 8.280 nan 0.000 0.522 143 T N 2.063 116.564 114.554 -0.089 0.000 2.900 143 T HA 0.163 4.513 4.350 0.000 0.000 0.295 143 T C 0.670 175.236 174.700 -0.222 0.000 1.044 143 T CA -0.215 61.777 62.100 -0.179 0.000 0.995 143 T CB 1.266 70.095 68.868 -0.066 0.000 1.072 143 T HN 0.769 nan 8.240 nan 0.000 0.473 144 T N 0.377 114.805 114.554 -0.211 0.000 3.129 144 T HA 0.583 4.933 4.350 0.000 0.000 0.267 144 T C 1.195 175.867 174.700 -0.046 0.000 1.018 144 T CA 0.549 62.585 62.100 -0.108 0.000 0.903 144 T CB -0.401 68.412 68.868 -0.092 0.000 1.067 144 T HN 1.497 nan 8.240 nan 0.000 0.549 145 G N 1.975 110.748 108.800 -0.045 0.000 2.568 145 G HA2 -0.133 3.827 3.960 0.000 0.000 0.222 145 G HA3 -0.133 3.827 3.960 0.000 0.000 0.222 145 G C -0.647 174.242 174.900 -0.018 0.000 1.321 145 G CA -0.497 44.590 45.100 -0.022 0.000 0.893 145 G HN 0.614 nan 8.290 nan 0.000 0.569 146 I N 2.904 123.469 120.570 -0.008 0.000 2.325 146 I HA 0.327 4.497 4.170 0.000 0.000 0.291 146 I C -0.990 175.126 176.117 -0.002 0.000 1.019 146 I CA -1.406 59.890 61.300 -0.005 0.000 1.302 146 I CB 0.907 38.907 38.000 -0.002 0.000 1.401 146 I HN 0.423 nan 8.210 nan 0.000 0.485 153 Q N -0.373 119.443 119.800 0.027 0.000 2.706 153 Q HA 0.650 4.990 4.340 0.000 0.000 0.335 153 Q C 1.047 177.064 176.000 0.030 0.000 0.796 153 Q CA 0.112 55.933 55.803 0.031 0.000 1.046 153 Q CB 0.970 29.729 28.738 0.035 0.000 1.448 153 Q HN 0.225 nan 8.270 nan 0.000 0.385 154 A N 1.097 123.932 122.820 0.024 0.000 1.978 154 A HA -0.174 4.146 4.320 0.000 0.000 0.220 154 A C 1.957 179.552 177.584 0.018 0.000 1.170 154 A CA 1.556 53.605 52.037 0.021 0.000 0.636 154 A CB -0.293 18.717 19.000 0.017 0.000 0.810 154 A HN 0.677 nan 8.150 nan 0.000 0.448 155 M N -1.044 118.568 119.600 0.019 0.000 2.132 155 M HA -0.092 4.388 4.480 0.000 0.000 0.263 155 M C 2.054 178.361 176.300 0.011 0.000 1.065 155 M CA 1.720 57.028 55.300 0.013 0.000 1.122 155 M CB -0.102 32.509 32.600 0.018 0.000 1.365 155 M HN 0.252 nan 8.290 nan 0.000 0.411 156 V N 0.462 120.387 119.914 0.019 0.000 2.548 156 V HA -0.192 3.928 4.120 0.000 0.000 0.249 156 V C 2.064 178.170 176.094 0.020 0.000 1.055 156 V CA 1.677 63.987 62.300 0.016 0.000 1.065 156 V CB -0.472 31.365 31.823 0.024 0.000 0.681 156 V HN 0.468 nan 8.190 nan 0.000 0.462 157 E N 0.101 120.317 120.200 0.027 0.000 2.077 157 E HA -0.262 4.089 4.350 0.000 0.000 0.193 157 E C 2.271 178.882 176.600 0.019 0.000 0.989 157 E CA 1.485 57.902 56.400 0.029 0.000 0.800 157 E CB -0.324 29.394 29.700 0.030 0.000 0.746 157 E HN 0.605 nan 8.360 nan 0.000 0.452 158 R N 0.823 121.330 120.500 0.012 0.000 2.081 158 R HA -0.097 4.244 4.340 0.000 0.000 0.235 158 R C 2.276 178.575 176.300 -0.001 0.000 1.131 158 R CA 1.384 57.487 56.100 0.004 0.000 0.960 158 R CB -0.191 30.109 30.300 0.000 0.000 0.856 158 R HN 0.113 nan 8.270 nan 0.000 0.436 159 A N 1.420 124.237 122.820 -0.004 0.000 1.908 159 A HA -0.209 4.111 4.320 0.000 0.000 0.218 159 A C 1.783 179.364 177.584 -0.005 0.000 1.181 159 A CA 1.765 53.795 52.037 -0.012 0.000 0.627 159 A CB -0.677 18.311 19.000 -0.020 0.000 0.818 159 A HN 0.445 nan 8.150 nan 0.000 0.445 160 N N -0.354 118.350 118.700 0.005 0.000 2.069 160 N HA -0.195 4.545 4.740 0.000 0.000 0.191 160 N C 1.855 177.371 175.510 0.010 0.000 1.031 160 N CA 1.723 54.781 53.050 0.014 0.000 0.852 160 N CB -0.505 38.001 38.487 0.032 0.000 1.018 160 N HN 0.700 nan 8.380 nan 0.000 0.423 161 R N 0.871 121.376 120.500 0.008 0.000 2.066 161 R HA 0.032 4.373 4.340 0.000 0.000 0.232 161 R C 2.190 178.489 176.300 -0.001 0.000 1.131 161 R CA 0.817 56.920 56.100 0.005 0.000 0.955 161 R CB -0.316 29.988 30.300 0.005 0.000 0.851 161 R HN 0.148 nan 8.270 nan 0.000 0.432 162 L N 0.714 121.934 121.223 -0.005 0.000 2.083 162 L HA -0.193 4.148 4.340 0.000 0.000 0.209 162 L C 2.476 179.341 176.870 -0.008 0.000 1.083 162 L CA 1.139 55.973 54.840 -0.010 0.000 0.752 162 L CB -0.360 41.688 42.059 -0.018 0.000 0.899 162 L HN 0.282 nan 8.230 nan 0.000 0.433 163 L N -0.487 120.732 121.223 -0.006 0.000 2.027 163 L HA -0.207 4.133 4.340 0.000 0.000 0.206 163 L C 2.656 179.528 176.870 0.003 0.000 1.074 163 L CA 1.414 56.253 54.840 -0.002 0.000 0.745 163 L CB -0.365 41.695 42.059 0.001 0.000 0.898 163 L HN 0.163 nan 8.230 nan 0.000 0.433 164 K N -0.406 119.996 120.400 0.002 0.000 2.097 164 K HA -0.221 4.100 4.320 0.000 0.000 0.206 164 K C 1.721 178.322 176.600 0.002 0.000 1.049 164 K CA 1.686 57.973 56.287 0.000 0.000 0.933 164 K CB -0.205 32.293 32.500 -0.004 0.000 0.717 164 K HN 0.206 nan 8.250 nan 0.000 0.442 165 D N 1.001 121.402 120.400 0.001 0.000 2.117 165 D HA -0.175 4.466 4.640 0.000 0.000 0.197 165 D C 1.865 178.168 176.300 0.005 0.000 0.987 165 D CA 1.314 55.315 54.000 0.002 0.000 0.829 165 D CB 0.128 40.927 40.800 -0.001 0.000 0.961 165 D HN -0.092 nan 8.370 nan 0.000 0.460 166 K N 0.225 120.628 120.400 0.005 0.000 2.057 166 K HA -0.021 4.299 4.320 0.000 0.000 0.207 166 K C 2.064 178.678 176.600 0.022 0.000 1.049 166 K CA 0.976 57.270 56.287 0.011 0.000 0.931 166 K CB -0.495 32.009 32.500 0.006 0.000 0.714 166 K HN 0.248 nan 8.250 nan 0.000 0.440 167 I N 0.424 121.007 120.570 0.023 0.000 2.163 167 I HA -0.333 3.837 4.170 0.000 0.000 0.243 167 I C 2.661 178.800 176.117 0.037 0.000 1.085 167 I CA 1.570 62.889 61.300 0.032 0.000 1.347 167 I CB -0.318 37.696 38.000 0.023 0.000 1.044 167 I HN 0.248 nan 8.210 nan 0.000 0.408 168 R N 0.880 121.395 120.500 0.025 0.000 2.083 168 R HA -0.165 4.175 4.340 0.000 0.000 0.237 168 R C 2.306 178.623 176.300 0.028 0.000 1.137 168 R CA 1.851 57.967 56.100 0.026 0.000 0.951 168 R CB -0.313 29.995 30.300 0.014 0.000 0.851 168 R HN 0.158 nan 8.270 nan 0.000 0.434 169 V N 1.621 121.546 119.914 0.020 0.000 2.287 169 V HA -0.268 3.852 4.120 0.000 0.000 0.248 169 V C 2.448 178.553 176.094 0.018 0.000 1.053 169 V CA 1.864 64.173 62.300 0.014 0.000 1.027 169 V CB -0.410 31.419 31.823 0.010 0.000 0.646 169 V HN 0.347 nan 8.190 nan 0.000 0.447 170 L N -0.128 121.114 121.223 0.032 0.000 2.046 170 L HA -0.143 4.198 4.340 0.000 0.000 0.208 170 L C 2.749 179.647 176.870 0.047 0.000 1.077 170 L CA 1.558 56.422 54.840 0.040 0.000 0.747 170 L CB -0.875 41.220 42.059 0.059 0.000 0.896 170 L HN 0.357 nan 8.230 nan 0.000 0.432 171 A N 0.116 122.988 122.820 0.086 0.000 1.858 171 A HA -0.232 4.089 4.320 0.000 0.000 0.216 171 A C 2.176 179.793 177.584 0.056 0.000 1.190 171 A CA 1.784 53.919 52.037 0.163 0.000 0.617 171 A CB -0.523 18.588 19.000 0.186 0.000 0.827 171 A HN 0.451 nan 8.150 nan 0.000 0.443 172 E N -0.761 119.455 120.200 0.027 0.000 2.110 172 E HA -0.125 4.225 4.350 0.000 0.000 0.193 172 E C 2.102 178.658 176.600 -0.073 0.000 0.988 172 E CA 0.701 57.091 56.400 -0.016 0.000 0.804 172 E CB -0.391 29.308 29.700 -0.002 0.000 0.745 172 E HN 0.630 nan 8.360 nan 0.000 0.458 173 G N 1.521 110.284 108.800 -0.062 0.000 2.442 173 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 173 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 173 G C 1.062 175.871 174.900 -0.152 0.000 1.141 173 G CA 0.911 45.963 45.100 -0.080 0.000 0.763 173 G HN 0.132 nan 8.290 nan 0.000 0.554 174 D N 0.113 120.363 120.400 -0.249 0.000 2.349 174 D HA 0.217 4.858 4.640 0.000 0.000 0.224 174 D C 1.932 177.763 176.300 -0.781 0.000 1.029 174 D CA 0.844 54.550 54.000 -0.490 0.000 0.879 174 D CB -0.090 40.374 40.800 -0.560 0.000 0.906 174 D HN 0.395 nan 8.370 nan 0.000 0.528 175 G N 0.527 109.039 108.800 -0.480 0.000 2.141 175 G HA2 -0.266 3.695 3.960 0.000 0.000 0.242 175 G HA3 -0.266 3.695 3.960 0.000 0.000 0.242 175 G C -0.102 174.659 174.900 -0.232 0.000 0.982 175 G CA -0.478 44.418 45.100 -0.339 0.000 0.662 175 G HN 0.193 nan 8.290 nan 0.000 0.527 176 F N 0.882 120.829 119.950 -0.005 0.000 2.335 176 F HA 0.614 5.141 4.527 0.000 0.000 0.365 176 F C 1.341 177.136 175.800 -0.008 0.000 1.122 176 F CA -1.543 56.453 58.000 -0.007 0.000 1.151 176 F CB 1.147 40.142 39.000 -0.007 0.000 1.282 176 F HN -0.079 nan 8.300 nan 0.000 0.513 177 M N 1.448 121.138 119.600 0.150 0.000 2.509 177 M HA 0.138 4.619 4.480 0.000 0.000 0.250 177 M C 0.802 177.139 176.300 0.063 0.000 1.132 177 M CA 0.750 56.096 55.300 0.077 0.000 1.080 177 M CB -0.479 32.148 32.600 0.045 0.000 1.408 177 M HN 0.457 nan 8.290 nan 0.000 0.484 178 K N -0.383 120.060 120.400 0.073 0.000 2.755 178 K HA 0.375 4.695 4.320 0.000 0.000 0.309 178 K C 0.316 176.925 176.600 0.016 0.000 0.972 178 K CA -0.794 55.512 56.287 0.031 0.000 1.092 178 K CB 0.983 33.492 32.500 0.016 0.000 3.486 178 K HN -0.083 nan 8.250 nan 0.000 1.168 179 R N 1.774 122.262 120.500 -0.019 0.000 2.490 179 R HA 0.226 4.567 4.340 0.000 0.000 0.280 179 R C -0.516 175.711 176.300 -0.122 0.000 1.077 179 R CA -0.112 55.951 56.100 -0.060 0.000 1.065 179 R CB 0.174 30.431 30.300 -0.071 0.000 1.003 179 R HN 0.310 nan 8.270 nan 0.000 0.470 180 I N 6.818 127.290 120.570 -0.163 0.000 2.496 180 I HA 0.134 4.304 4.170 0.000 0.000 0.285 180 I C -1.834 174.033 176.117 -0.417 0.000 1.080 180 I CA -2.045 59.032 61.300 -0.372 0.000 1.404 180 I CB 1.104 38.982 38.000 -0.204 0.000 1.403 180 I HN 0.454 nan 8.210 nan 0.000 0.539 181 P HA -0.022 nan 4.420 nan 0.000 0.264 181 P C 0.654 177.806 177.300 -0.247 0.000 1.183 181 P CA 0.231 63.105 63.100 -0.376 0.000 0.763 181 P CB 0.437 31.888 31.700 -0.414 0.000 0.807 182 T N 0.908 115.370 114.554 -0.152 0.000 2.699 182 T HA -0.182 4.168 4.350 0.000 0.000 0.268 182 T C 1.719 176.368 174.700 -0.085 0.000 1.036 182 T CA 2.203 64.242 62.100 -0.102 0.000 1.147 182 T CB -0.696 68.130 68.868 -0.071 0.000 0.862 182 T HN 0.598 nan 8.240 nan 0.000 0.446 183 S N 0.706 116.358 115.700 -0.080 0.000 2.507 183 S HA 0.022 4.492 4.470 0.000 0.000 0.235 183 S C 1.659 176.234 174.600 -0.042 0.000 0.988 183 S CA 0.483 58.654 58.200 -0.050 0.000 0.944 183 S CB -0.120 63.059 63.200 -0.036 0.000 0.762 183 S HN 0.261 nan 8.310 nan 0.000 0.526 184 K N 0.800 121.157 120.400 -0.072 0.000 2.354 184 K HA 0.281 4.601 4.320 0.000 0.000 0.194 184 K C 1.910 178.497 176.600 -0.021 0.000 1.038 184 K CA 0.189 56.459 56.287 -0.029 0.000 1.052 184 K CB -0.124 32.357 32.500 -0.031 0.000 0.861 184 K HN 0.523 nan 8.250 nan 0.000 0.535 185 Q N 0.078 119.847 119.800 -0.052 0.000 2.079 185 Q HA -0.061 4.280 4.340 0.000 0.000 0.200 185 Q C 2.059 178.053 176.000 -0.010 0.000 0.974 185 Q CA 1.614 57.396 55.803 -0.036 0.000 0.840 185 Q CB -0.210 28.496 28.738 -0.053 0.000 0.898 185 Q HN 0.366 nan 8.270 nan 0.000 0.430 186 G N 1.089 109.881 108.800 -0.013 0.000 2.421 186 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 186 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 186 G C 1.122 176.027 174.900 0.008 0.000 1.171 186 G CA 0.732 45.828 45.100 -0.006 0.000 0.775 186 G HN 0.304 nan 8.290 nan 0.000 0.543 187 E N -0.265 119.943 120.200 0.013 0.000 2.150 187 E HA 0.001 4.351 4.350 0.000 0.000 0.193 187 E C 2.430 179.052 176.600 0.037 0.000 0.985 187 E CA 0.310 56.722 56.400 0.020 0.000 0.814 187 E CB -0.092 29.619 29.700 0.019 0.000 0.752 187 E HN 0.419 nan 8.360 nan 0.000 0.466 188 L N 0.842 122.094 121.223 0.048 0.000 2.056 188 L HA -0.166 4.174 4.340 0.000 0.000 0.207 188 L C 2.385 179.290 176.870 0.058 0.000 1.078 188 L CA 0.675 55.554 54.840 0.066 0.000 0.749 188 L CB -0.065 42.046 42.059 0.087 0.000 0.901 188 L HN 0.144 nan 8.230 nan 0.000 0.433 189 L N 0.038 121.285 121.223 0.040 0.000 2.046 189 L HA -0.155 4.186 4.340 0.000 0.000 0.208 189 L C 2.572 179.474 176.870 0.052 0.000 1.077 189 L CA 2.070 56.932 54.840 0.038 0.000 0.747 189 L CB -0.793 41.278 42.059 0.020 0.000 0.896 189 L HN 0.266 nan 8.230 nan 0.000 0.432 190 A N -0.782 122.068 122.820 0.050 0.000 1.933 190 A HA -0.267 4.053 4.320 0.000 0.000 0.218 190 A C 2.454 180.106 177.584 0.113 0.000 1.175 190 A CA 1.947 54.024 52.037 0.067 0.000 0.628 190 A CB -0.621 18.404 19.000 0.041 0.000 0.814 190 A HN 0.506 nan 8.150 nan 0.000 0.444 191 K N -0.319 120.145 120.400 0.106 0.000 2.057 191 K HA -0.078 4.242 4.320 0.000 0.000 0.207 191 K C 2.147 178.871 176.600 0.207 0.000 1.049 191 K CA 1.155 57.545 56.287 0.172 0.000 0.931 191 K CB -0.311 32.258 32.500 0.115 0.000 0.714 191 K HN 0.372 nan 8.250 nan 0.000 0.440 192 A N 1.405 124.297 122.820 0.120 0.000 1.902 192 A HA -0.195 4.126 4.320 0.000 0.000 0.217 192 A C 2.140 179.764 177.584 0.066 0.000 1.181 192 A CA 1.691 53.775 52.037 0.079 0.000 0.623 192 A CB -0.517 18.513 19.000 0.051 0.000 0.818 192 A HN 0.508 nan 8.150 nan 0.000 0.443 193 M N -1.660 117.990 119.600 0.084 0.000 2.086 193 M HA -0.172 4.308 4.480 0.000 0.000 0.261 193 M C 2.162 178.525 176.300 0.105 0.000 1.067 193 M CA 2.388 57.728 55.300 0.067 0.000 1.116 193 M CB -0.377 32.266 32.600 0.073 0.000 1.348 193 M HN 0.572 nan 8.290 nan 0.000 0.407 194 Y N 0.956 121.308 120.300 0.087 0.000 2.114 194 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 194 Y C 2.129 178.099 175.900 0.118 0.000 1.165 194 Y CA 2.086 60.293 58.100 0.177 0.000 1.148 194 Y CB -0.936 37.596 38.460 0.122 0.000 0.972 194 Y HN 0.310 nan 8.280 nan 0.000 0.504 195 A N 0.512 123.194 122.820 -0.230 0.000 1.933 195 A HA -0.133 4.187 4.320 0.000 0.000 0.218 195 A C 2.282 179.712 177.584 -0.257 0.000 1.175 195 A CA 1.925 53.750 52.037 -0.354 0.000 0.628 195 A CB -1.070 17.876 19.000 -0.090 0.000 0.814 195 A HN 0.590 nan 8.150 nan 0.000 0.444 196 L N -0.864 120.264 121.223 -0.157 0.000 2.341 196 L HA -0.022 4.318 4.340 0.000 0.000 0.214 196 L C 1.806 178.566 176.870 -0.184 0.000 1.115 196 L CA 0.540 55.299 54.840 -0.135 0.000 0.820 196 L CB -0.318 41.690 42.059 -0.085 0.000 0.944 196 L HN 0.325 nan 8.230 nan 0.000 0.452 197 N N -2.100 116.445 118.700 -0.258 0.000 2.432 197 N HA 0.046 4.787 4.740 0.000 0.000 0.174 197 N C 0.680 175.847 175.510 -0.572 0.000 1.037 197 N CA 0.630 53.420 53.050 -0.433 0.000 0.892 197 N CB 0.309 38.417 38.487 -0.632 0.000 1.049 197 N HN 0.248 nan 8.380 nan 0.000 0.442 198 H N 0.000 118.972 119.070 -0.163 0.000 2.539 198 H HA 0.000 4.556 4.556 0.000 0.000 0.296 198 H CA 0.000 55.975 56.048 -0.122 0.000 1.023 198 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 198 H HN 0.000 nan 8.280 nan 0.000 0.496