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 2v8x_1_A DATA FIRST_RESID 32 DATA SEQUENCE EHYIKHPLQN RWALWFFKND KSKTWQANLR LISKFDTVED FWALYNHIQL DATA SEQUENCE SSNLMPGCDY SLFKDGIEPM WEDEKNKRGG RWLITLNKQQ RRSDLDRFWL DATA SEQUENCE ETLLCLIGES FDDYSDDVCG AVVNVRAKGD KIAIWTTECE NREAVTHIGR DATA SEQUENCE VYKERLGLPP KIVIGYQSHA DTATXXXXXT KNRFVV 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 32 E HA 0.000 nan 4.350 nan 0.000 0.291 32 E C 0.000 176.457 176.600 -0.238 0.000 1.382 32 E CA 0.000 56.184 56.400 -0.359 0.000 0.976 32 E CB 0.000 29.528 29.700 -0.286 0.000 0.812 33 H N -0.052 118.984 119.070 -0.058 0.000 2.524 33 H HA -0.024 4.535 4.556 0.005 0.000 0.282 33 H C 1.488 176.871 175.328 0.091 0.000 1.016 33 H CA 1.832 57.914 56.048 0.056 0.000 1.270 33 H CB 0.120 29.963 29.762 0.136 0.000 1.394 33 H HN 0.325 nan 8.280 nan 0.000 0.568 34 Y N -2.817 117.520 120.300 0.062 0.000 2.563 34 Y HA 0.375 4.928 4.550 0.005 0.000 0.273 34 Y C -0.095 175.797 175.900 -0.012 0.000 1.034 34 Y CA -0.620 57.500 58.100 0.032 0.000 1.217 34 Y CB 0.183 38.668 38.460 0.041 0.000 1.380 34 Y HN -0.130 nan 8.280 nan 0.000 0.568 35 I N 3.405 123.652 120.570 -0.538 0.000 2.396 35 I HA 0.199 4.373 4.170 0.005 0.000 0.292 35 I C 0.043 175.987 176.117 -0.289 0.000 0.999 35 I CA -0.612 60.454 61.300 -0.390 0.000 1.310 35 I CB 1.368 39.055 38.000 -0.522 0.000 1.404 35 I HN 0.113 nan 8.210 nan 0.000 0.496 36 K N 4.432 124.745 120.400 -0.145 0.000 2.319 36 K HA 0.143 4.467 4.320 0.005 0.000 0.265 36 K C -0.607 175.895 176.600 -0.164 0.000 1.000 36 K CA -0.315 55.913 56.287 -0.098 0.000 0.943 36 K CB 0.331 32.854 32.500 0.037 0.000 0.950 36 K HN 0.442 nan 8.250 nan 0.000 0.485 37 H N 2.564 121.661 119.070 0.046 0.000 2.864 37 H HA 0.132 4.691 4.556 0.005 0.000 0.281 37 H C -2.168 173.197 175.328 0.061 0.000 1.093 37 H CA -1.674 54.399 56.048 0.041 0.000 1.453 37 H CB 0.161 29.953 29.762 0.050 0.000 1.462 37 H HN 0.298 nan 8.280 nan 0.000 0.480 38 P HA 0.079 nan 4.420 nan 0.000 0.278 38 P C -0.363 177.010 177.300 0.121 0.000 1.238 38 P CA -0.379 62.785 63.100 0.108 0.000 0.794 38 P CB 1.136 32.871 31.700 0.059 0.000 0.955 39 L N 1.642 122.948 121.223 0.139 0.000 2.399 39 L HA 0.294 4.638 4.340 0.005 0.000 0.265 39 L C 2.083 179.018 176.870 0.107 0.000 1.089 39 L CA -0.545 54.383 54.840 0.148 0.000 0.802 39 L CB 0.538 42.748 42.059 0.253 0.000 1.180 39 L HN 0.310 nan 8.230 nan 0.000 0.454 40 Q N 1.331 121.194 119.800 0.105 0.000 2.181 40 Q HA -0.106 4.237 4.340 0.005 0.000 0.205 40 Q C -0.321 175.680 176.000 0.002 0.000 0.980 40 Q CA 1.699 57.537 55.803 0.057 0.000 0.862 40 Q CB 0.113 28.890 28.738 0.066 0.000 0.905 40 Q HN 0.687 nan 8.270 nan 0.000 0.429 41 N N -0.838 117.858 118.700 -0.007 0.000 2.265 41 N HA 0.333 5.077 4.740 0.005 0.000 0.300 41 N C -1.580 173.738 175.510 -0.319 0.000 1.148 41 N CA -0.802 52.075 53.050 -0.289 0.000 0.772 41 N CB 1.475 39.544 38.487 -0.697 0.000 1.434 41 N HN 0.009 nan 8.380 nan 0.000 0.481 42 R N 0.752 121.038 120.500 -0.356 0.000 2.438 42 R HA 0.324 4.668 4.340 0.005 0.000 0.287 42 R C -1.294 174.655 176.300 -0.585 0.000 1.077 42 R CA -0.073 55.838 56.100 -0.315 0.000 1.034 42 R CB 0.547 30.739 30.300 -0.181 0.000 0.993 42 R HN 0.546 nan 8.270 nan 0.000 0.459 43 W N 2.320 123.298 121.300 -0.537 0.000 2.781 43 W HA 0.635 5.298 4.660 0.005 0.000 0.345 43 W C -0.801 175.407 176.519 -0.519 0.000 1.085 43 W CA -0.728 56.278 57.345 -0.565 0.000 1.198 43 W CB 2.194 31.123 29.460 -0.886 0.000 1.423 43 W HN 0.628 nan 8.180 nan 0.000 0.532 44 A N 2.869 125.745 122.820 0.095 0.000 2.343 44 A HA 0.717 5.040 4.320 0.005 0.000 0.308 44 A C -1.883 175.842 177.584 0.236 0.000 1.092 44 A CA -0.717 51.361 52.037 0.068 0.000 0.751 44 A CB 0.971 20.012 19.000 0.068 0.000 1.203 44 A HN 0.638 nan 8.150 nan 0.000 0.452 45 L N 2.217 123.547 121.223 0.178 0.000 2.289 45 L HA 0.816 5.159 4.340 0.005 0.000 0.285 45 L C -1.291 175.655 176.870 0.128 0.000 1.049 45 L CA -0.075 54.953 54.840 0.315 0.000 0.804 45 L CB 0.538 42.800 42.059 0.337 0.000 1.195 45 L HN 0.712 nan 8.230 nan 0.000 0.428 46 W N 4.433 125.928 121.300 0.325 0.000 2.781 46 W HA 0.536 5.197 4.660 0.003 0.000 0.345 46 W C -1.074 175.679 176.519 0.391 0.000 1.085 46 W CA -0.384 57.120 57.345 0.265 0.000 1.198 46 W CB 1.433 30.968 29.460 0.127 0.000 1.423 46 W HN 0.304 nan 8.180 nan 0.000 0.532 47 F N 3.161 123.342 119.950 0.386 0.000 2.520 47 F HA 0.625 5.152 4.527 0.000 0.000 0.322 47 F C -1.562 174.343 175.800 0.176 0.000 1.103 47 F CA -1.998 56.146 58.000 0.240 0.000 0.926 47 F CB 0.967 40.056 39.000 0.148 0.000 1.154 47 F HN 0.196 nan 8.300 nan 0.000 0.453 48 F N 6.637 126.104 119.950 -0.806 0.000 2.467 48 F HA 0.540 5.069 4.527 0.004 0.000 0.336 48 F C -1.207 174.010 175.800 -0.972 0.000 1.123 48 F CA -0.597 56.977 58.000 -0.709 0.000 0.964 48 F CB 1.016 39.724 39.000 -0.486 0.000 1.136 48 F HN 0.510 nan 8.300 nan 0.000 0.447 49 K N 4.930 124.700 120.400 -1.050 0.000 2.426 49 K HA 0.286 4.609 4.320 0.005 0.000 0.254 49 K C -1.072 175.027 176.600 -0.835 0.000 0.936 49 K CA -0.935 54.947 56.287 -0.675 0.000 0.801 49 K CB 1.162 33.523 32.500 -0.232 0.000 1.139 49 K HN 0.689 nan 8.250 nan 0.000 0.424 50 N N 2.854 121.275 118.700 -0.465 0.000 2.452 50 N HA -0.034 4.709 4.740 0.005 0.000 0.266 50 N C -1.474 173.915 175.510 -0.203 0.000 1.209 50 N CA 0.536 53.426 53.050 -0.267 0.000 0.929 50 N CB 0.654 39.180 38.487 0.065 0.000 1.063 50 N HN 0.509 nan 8.380 nan 0.000 0.472 51 D N 2.820 123.095 120.400 -0.208 0.000 2.575 51 D HA 0.210 4.854 4.640 0.005 0.000 0.250 51 D C -0.058 176.203 176.300 -0.066 0.000 1.279 51 D CA -0.380 53.546 54.000 -0.122 0.000 0.925 51 D CB 0.940 41.652 40.800 -0.147 0.000 1.261 51 D HN 0.456 nan 8.370 nan 0.000 0.567 52 K N 0.753 121.140 120.400 -0.022 0.000 2.486 52 K HA -0.019 4.304 4.320 0.005 0.000 0.194 52 K C 1.480 178.085 176.600 0.008 0.000 1.033 52 K CA 0.486 56.780 56.287 0.012 0.000 1.004 52 K CB 0.298 32.810 32.500 0.020 0.000 0.798 52 K HN 0.352 nan 8.250 nan 0.000 0.495 53 S N 0.041 115.736 115.700 -0.010 0.000 2.593 53 S HA 0.103 4.576 4.470 0.005 0.000 0.217 53 S C 0.250 174.844 174.600 -0.011 0.000 0.966 53 S CA -0.138 58.057 58.200 -0.008 0.000 0.914 53 S CB 0.118 63.311 63.200 -0.012 0.000 0.776 53 S HN 0.029 nan 8.310 nan 0.000 0.523 54 K N 1.624 122.013 120.400 -0.019 0.000 2.395 54 K HA 0.412 4.736 4.320 0.005 0.000 0.247 54 K C -0.420 176.184 176.600 0.006 0.000 0.973 54 K CA -0.642 55.630 56.287 -0.026 0.000 0.828 54 K CB 1.663 34.119 32.500 -0.074 0.000 1.272 54 K HN 0.284 nan 8.250 nan 0.000 0.439 55 T N -1.809 112.756 114.554 0.018 0.000 2.930 55 T HA -0.045 4.308 4.350 0.005 0.000 0.306 55 T C 1.075 175.833 174.700 0.097 0.000 1.045 55 T CA -0.350 61.794 62.100 0.073 0.000 1.134 55 T CB 0.361 69.271 68.868 0.070 0.000 0.961 55 T HN 0.806 nan 8.240 nan 0.000 0.545 56 W N 2.647 123.959 121.300 0.021 0.000 2.275 56 W HA -0.282 4.380 4.660 0.003 0.000 0.321 56 W C 2.440 179.012 176.519 0.089 0.000 1.269 56 W CA 1.900 59.297 57.345 0.085 0.000 1.274 56 W CB -0.297 29.167 29.460 0.006 0.000 1.141 56 W HN 0.872 nan 8.180 nan 0.000 0.493 57 Q N -0.759 119.060 119.800 0.031 0.000 2.170 57 Q HA -0.162 4.181 4.340 0.005 0.000 0.203 57 Q C 2.317 178.178 176.000 -0.231 0.000 0.976 57 Q CA 1.556 57.251 55.803 -0.180 0.000 0.858 57 Q CB -0.524 28.241 28.738 0.045 0.000 0.907 57 Q HN 0.412 nan 8.270 nan 0.000 0.433 58 A N 0.751 123.481 122.820 -0.149 0.000 2.168 58 A HA -0.086 4.238 4.320 0.005 0.000 0.215 58 A C 1.372 178.830 177.584 -0.210 0.000 1.152 58 A CA 0.704 52.664 52.037 -0.128 0.000 0.716 58 A CB -0.069 18.886 19.000 -0.075 0.000 0.794 58 A HN 0.280 nan 8.150 nan 0.000 0.465 59 N N -0.438 118.040 118.700 -0.369 0.000 2.467 59 N HA 0.042 4.785 4.740 0.005 0.000 0.184 59 N C -0.282 174.909 175.510 -0.531 0.000 1.106 59 N CA 0.223 52.926 53.050 -0.579 0.000 0.892 59 N CB -0.051 37.810 38.487 -1.042 0.000 0.969 59 N HN 0.292 nan 8.380 nan 0.000 0.454 60 L N 1.897 122.910 121.223 -0.350 0.000 2.278 60 L HA 0.233 4.576 4.340 0.005 0.000 0.287 60 L C 0.072 177.012 176.870 0.117 0.000 1.072 60 L CA 0.140 54.897 54.840 -0.138 0.000 0.819 60 L CB 0.181 42.049 42.059 -0.319 0.000 1.176 60 L HN -0.132 nan 8.230 nan 0.000 0.435 61 R N 3.824 124.477 120.500 0.254 0.000 2.534 61 R HA 0.425 4.768 4.340 0.005 0.000 0.301 61 R C -1.167 175.297 176.300 0.273 0.000 0.961 61 R CA -1.300 54.959 56.100 0.264 0.000 0.871 61 R CB 2.086 32.477 30.300 0.152 0.000 1.170 61 R HN 0.372 nan 8.270 nan 0.000 0.446 62 L N 4.428 125.610 121.223 -0.068 0.000 2.477 62 L HA 0.107 4.450 4.340 0.005 0.000 0.272 62 L C 0.731 177.468 176.870 -0.222 0.000 1.157 62 L CA 0.743 55.231 54.840 -0.585 0.000 0.889 62 L CB 0.309 41.866 42.059 -0.836 0.000 1.158 62 L HN 0.716 nan 8.230 nan 0.000 0.473 63 I N 2.186 122.670 120.570 -0.144 0.000 2.260 63 I HA 0.059 4.233 4.170 0.005 0.000 0.237 63 I C 0.798 176.899 176.117 -0.027 0.000 1.075 63 I CA 0.876 62.172 61.300 -0.006 0.000 1.376 63 I CB -0.101 37.956 38.000 0.094 0.000 1.107 63 I HN 0.736 nan 8.210 nan 0.000 0.420 64 S N -0.409 115.274 115.700 -0.028 0.000 2.597 64 S HA 0.378 4.851 4.470 0.005 0.000 0.274 64 S C -1.608 173.036 174.600 0.073 0.000 1.132 64 S CA -0.947 57.275 58.200 0.037 0.000 0.835 64 S CB 1.335 64.611 63.200 0.127 0.000 1.092 64 S HN 0.095 nan 8.310 nan 0.000 0.457 65 K N 1.567 122.013 120.400 0.076 0.000 2.221 65 K HA 0.806 5.129 4.320 0.005 0.000 0.243 65 K C -1.158 175.568 176.600 0.210 0.000 0.968 65 K CA -0.693 55.629 56.287 0.058 0.000 0.846 65 K CB 1.373 33.853 32.500 -0.033 0.000 1.141 65 K HN 0.581 nan 8.250 nan 0.000 0.434 66 F N -0.839 119.191 119.950 0.135 0.000 2.678 66 F HA 0.367 4.897 4.527 0.005 0.000 0.308 66 F C -0.994 174.913 175.800 0.178 0.000 1.118 66 F CA -1.143 56.945 58.000 0.147 0.000 0.959 66 F CB 1.330 40.430 39.000 0.167 0.000 1.305 66 F HN 0.528 nan 8.300 nan 0.000 0.443 67 D N -0.487 120.101 120.400 0.314 0.000 2.636 67 D HA 0.227 4.870 4.640 0.005 0.000 0.270 67 D C -0.424 176.033 176.300 0.261 0.000 1.430 67 D CA 0.223 54.355 54.000 0.219 0.000 0.796 67 D CB 0.167 41.016 40.800 0.083 0.000 1.117 67 D HN 0.816 nan 8.370 nan 0.000 0.480 68 T N -3.674 111.089 114.554 0.349 0.000 2.896 68 T HA 0.432 4.785 4.350 0.005 0.000 0.297 68 T C 1.149 176.022 174.700 0.289 0.000 1.108 68 T CA -0.533 61.728 62.100 0.268 0.000 1.004 68 T CB 1.658 70.646 68.868 0.200 0.000 1.159 68 T HN -0.244 nan 8.240 nan 0.000 0.499 69 V N 1.377 121.432 119.914 0.235 0.000 2.282 69 V HA -0.173 3.951 4.120 0.005 0.000 0.249 69 V C 2.682 178.961 176.094 0.308 0.000 1.057 69 V CA 2.326 64.755 62.300 0.214 0.000 1.032 69 V CB -1.075 30.878 31.823 0.217 0.000 0.645 69 V HN 0.949 nan 8.190 nan 0.000 0.447 70 E N 0.257 120.641 120.200 0.306 0.000 2.058 70 E HA -0.209 4.144 4.350 0.005 0.000 0.194 70 E C 1.996 178.723 176.600 0.211 0.000 0.997 70 E CA 1.571 58.142 56.400 0.285 0.000 0.801 70 E CB -0.396 29.433 29.700 0.215 0.000 0.746 70 E HN 0.589 nan 8.360 nan 0.000 0.450 71 D N -0.555 119.949 120.400 0.173 0.000 2.219 71 D HA -0.127 4.516 4.640 0.005 0.000 0.205 71 D C 1.656 177.900 176.300 -0.092 0.000 0.970 71 D CA 0.484 54.554 54.000 0.117 0.000 0.851 71 D CB -0.185 40.747 40.800 0.221 0.000 0.943 71 D HN 0.161 nan 8.370 nan 0.000 0.488 72 F N -0.084 119.623 119.950 -0.404 0.000 2.113 72 F HA -0.125 4.405 4.527 0.006 0.000 0.297 72 F C 1.976 177.426 175.800 -0.583 0.000 1.103 72 F CA 1.294 58.676 58.000 -1.030 0.000 1.248 72 F CB -0.650 37.721 39.000 -1.049 0.000 0.999 72 F HN -0.078 nan 8.300 nan 0.000 0.475 73 W N 0.477 121.507 121.300 -0.449 0.000 2.388 73 W HA -0.050 4.613 4.660 0.005 0.000 0.294 73 W C 2.634 179.003 176.519 -0.249 0.000 1.212 73 W CA 1.202 58.309 57.345 -0.395 0.000 1.271 73 W CB -0.725 28.673 29.460 -0.104 0.000 1.126 73 W HN 0.119 nan 8.180 nan 0.000 0.535 74 A N -0.034 122.829 122.820 0.071 0.000 2.024 74 A HA -0.200 4.124 4.320 0.005 0.000 0.220 74 A C 1.850 179.494 177.584 0.099 0.000 1.164 74 A CA 1.829 53.912 52.037 0.077 0.000 0.643 74 A CB -0.665 18.381 19.000 0.076 0.000 0.806 74 A HN 0.346 nan 8.150 nan 0.000 0.451 75 L N -2.624 118.539 121.223 -0.101 0.000 2.200 75 L HA 0.129 4.473 4.340 0.005 0.000 0.200 75 L C 2.208 178.834 176.870 -0.408 0.000 1.072 75 L CA 1.781 56.530 54.840 -0.153 0.000 0.787 75 L CB -0.871 41.066 42.059 -0.203 0.000 0.957 75 L HN 0.408 nan 8.230 nan 0.000 0.459 76 Y N 0.671 120.593 120.300 -0.629 0.000 2.207 76 Y HA -0.242 4.312 4.550 0.007 0.000 0.287 76 Y C 2.196 177.931 175.900 -0.274 0.000 1.156 76 Y CA 2.087 59.846 58.100 -0.569 0.000 1.182 76 Y CB -0.252 37.633 38.460 -0.958 0.000 0.979 76 Y HN 0.354 nan 8.280 nan 0.000 0.521 77 N N -0.690 117.954 118.700 -0.094 0.000 2.396 77 N HA -0.159 4.584 4.740 0.005 0.000 0.180 77 N C 1.563 177.031 175.510 -0.071 0.000 1.028 77 N CA 1.541 54.576 53.050 -0.025 0.000 0.893 77 N CB -0.545 38.004 38.487 0.102 0.000 0.967 77 N HN 0.736 nan 8.380 nan 0.000 0.440 78 H N -0.685 118.305 119.070 -0.132 0.000 2.586 78 H HA 0.178 4.738 4.556 0.005 0.000 0.273 78 H C 0.602 175.859 175.328 -0.118 0.000 0.997 78 H CA -0.298 55.687 56.048 -0.105 0.000 1.177 78 H CB 0.169 29.887 29.762 -0.072 0.000 1.471 78 H HN 0.125 nan 8.280 nan 0.000 0.538 79 I N -0.561 119.726 120.570 -0.473 0.000 2.577 79 I HA 0.295 4.468 4.170 0.005 0.000 0.305 79 I C -0.209 175.798 176.117 -0.183 0.000 0.986 79 I CA -1.339 59.757 61.300 -0.340 0.000 1.189 79 I CB 1.760 39.516 38.000 -0.407 0.000 1.355 79 I HN -0.189 nan 8.210 nan 0.000 0.476 80 Q N 4.076 123.858 119.800 -0.030 0.000 2.304 80 Q HA 0.181 4.524 4.340 0.005 0.000 0.301 80 Q C -0.364 175.697 176.000 0.103 0.000 1.063 80 Q CA 0.380 56.205 55.803 0.038 0.000 0.947 80 Q CB 0.609 29.391 28.738 0.073 0.000 1.201 80 Q HN 0.585 nan 8.270 nan 0.000 0.389 81 L N 1.741 122.997 121.223 0.054 0.000 2.514 81 L HA -0.100 4.243 4.340 0.005 0.000 0.280 81 L C 1.668 178.658 176.870 0.199 0.000 1.223 81 L CA -0.043 54.876 54.840 0.130 0.000 0.864 81 L CB 0.202 42.319 42.059 0.097 0.000 1.118 81 L HN 0.722 nan 8.230 nan 0.000 0.494 82 S N 0.681 116.532 115.700 0.252 0.000 2.374 82 S HA -0.201 4.272 4.470 0.005 0.000 0.227 82 S C 1.884 176.530 174.600 0.078 0.000 1.037 82 S CA 1.716 60.006 58.200 0.150 0.000 1.024 82 S CB -0.237 62.997 63.200 0.056 0.000 0.861 82 S HN 0.908 nan 8.310 nan 0.000 0.456 83 S N 1.459 117.211 115.700 0.088 0.000 2.537 83 S HA -0.024 4.449 4.470 0.005 0.000 0.240 83 S C 1.076 175.705 174.600 0.047 0.000 0.981 83 S CA 1.116 59.352 58.200 0.059 0.000 0.948 83 S CB -0.435 62.801 63.200 0.060 0.000 0.759 83 S HN 0.504 nan 8.310 nan 0.000 0.531 84 N N 0.006 118.739 118.700 0.054 0.000 2.236 84 N HA 0.381 5.124 4.740 0.005 0.000 0.196 84 N C -0.292 175.239 175.510 0.034 0.000 1.114 84 N CA -0.144 52.930 53.050 0.040 0.000 0.859 84 N CB 0.156 38.666 38.487 0.038 0.000 0.982 84 N HN 0.366 nan 8.380 nan 0.000 0.493 85 L N 1.037 122.280 121.223 0.033 0.000 2.452 85 L HA 0.215 4.558 4.340 0.005 0.000 0.267 85 L C 0.694 177.581 176.870 0.029 0.000 1.188 85 L CA -0.252 54.606 54.840 0.030 0.000 0.821 85 L CB 0.559 42.616 42.059 -0.003 0.000 1.102 85 L HN 0.091 nan 8.230 nan 0.000 0.470 86 M N 2.664 122.290 119.600 0.043 0.000 2.252 86 M HA 0.081 4.565 4.480 0.005 0.000 0.321 86 M C -2.053 174.259 176.300 0.020 0.000 1.070 86 M CA -1.222 54.097 55.300 0.032 0.000 1.143 86 M CB 0.059 32.683 32.600 0.040 0.000 1.498 86 M HN 0.269 nan 8.290 nan 0.000 0.445 87 P HA 0.122 nan 4.420 nan 0.000 0.269 87 P C 0.505 177.817 177.300 0.019 0.000 1.209 87 P CA 0.407 63.517 63.100 0.016 0.000 0.776 87 P CB 0.567 32.279 31.700 0.019 0.000 0.876 88 G N 0.304 109.118 108.800 0.023 0.000 2.175 88 G HA2 -0.211 3.752 3.960 0.005 0.000 0.244 88 G HA3 -0.211 3.752 3.960 0.005 0.000 0.244 88 G C 0.061 175.002 174.900 0.068 0.000 0.982 88 G CA -0.188 44.946 45.100 0.058 0.000 0.641 88 G HN 0.673 nan 8.290 nan 0.000 0.527 89 C N 1.298 120.580 119.300 -0.030 0.000 2.364 89 C HA 0.779 5.242 4.460 0.005 0.000 0.356 89 C C -0.120 174.747 174.990 -0.205 0.000 1.201 89 C CA -0.818 58.091 59.018 -0.182 0.000 2.227 89 C CB 1.298 28.892 27.740 -0.242 0.000 2.387 89 C HN 0.457 nan 8.230 nan 0.000 0.546 90 D N -0.323 119.897 120.400 -0.300 0.000 2.433 90 D HA 0.431 5.074 4.640 0.005 0.000 0.236 90 D C -1.118 175.041 176.300 -0.234 0.000 1.026 90 D CA -0.167 53.695 54.000 -0.229 0.000 0.884 90 D CB 1.026 41.733 40.800 -0.156 0.000 1.384 90 D HN 0.528 nan 8.370 nan 0.000 0.477 91 Y N 0.091 120.345 120.300 -0.078 0.000 2.387 91 Y HA 0.463 5.019 4.550 0.010 0.000 0.336 91 Y C 0.262 176.261 175.900 0.164 0.000 1.067 91 Y CA -0.509 57.653 58.100 0.102 0.000 1.114 91 Y CB 1.777 40.288 38.460 0.085 0.000 1.208 91 Y HN 0.110 nan 8.280 nan 0.000 0.458 92 S N 3.786 119.831 115.700 0.575 0.000 2.594 92 S HA 0.445 4.919 4.470 0.005 0.000 0.296 92 S C -1.567 173.495 174.600 0.771 0.000 1.124 92 S CA -0.634 57.915 58.200 0.582 0.000 1.011 92 S CB 1.570 64.932 63.200 0.270 0.000 1.016 92 S HN 0.495 nan 8.310 nan 0.000 0.485 93 L N 4.037 125.703 121.223 0.739 0.000 2.319 93 L HA 0.733 5.077 4.340 0.005 0.000 0.281 93 L C -1.850 175.377 176.870 0.595 0.000 1.005 93 L CA -0.139 55.069 54.840 0.613 0.000 0.828 93 L CB 0.242 42.474 42.059 0.287 0.000 1.227 93 L HN 0.552 nan 8.230 nan 0.000 0.415 94 F N 2.726 122.972 119.950 0.493 0.000 2.577 94 F HA 0.505 5.035 4.527 0.005 0.000 0.318 94 F C 0.160 176.144 175.800 0.306 0.000 1.065 94 F CA -0.990 57.251 58.000 0.402 0.000 0.929 94 F CB 1.738 40.863 39.000 0.208 0.000 1.237 94 F HN 0.252 nan 8.300 nan 0.000 0.468 95 K N 1.390 121.800 120.400 0.016 0.000 2.472 95 K HA -0.016 4.307 4.320 0.005 0.000 0.280 95 K C -0.560 175.989 176.600 -0.085 0.000 1.028 95 K CA 0.125 56.138 56.287 -0.456 0.000 1.045 95 K CB 0.092 32.290 32.500 -0.503 0.000 0.902 95 K HN 0.539 nan 8.250 nan 0.000 0.478 96 D N 1.438 121.748 120.400 -0.149 0.000 2.571 96 D HA -0.030 4.613 4.640 0.005 0.000 0.231 96 D C 1.152 177.455 176.300 0.004 0.000 1.133 96 D CA 2.068 56.056 54.000 -0.022 0.000 0.862 96 D CB 0.341 41.088 40.800 -0.088 0.000 1.179 96 D HN 0.669 nan 8.370 nan 0.000 0.474 97 G N 2.695 111.543 108.800 0.080 0.000 2.195 97 G HA2 -0.218 3.745 3.960 0.005 0.000 0.246 97 G HA3 -0.218 3.745 3.960 0.005 0.000 0.246 97 G C 0.393 175.353 174.900 0.099 0.000 0.984 97 G CA 0.212 45.357 45.100 0.075 0.000 0.633 97 G HN 0.557 nan 8.290 nan 0.000 0.525 98 I N 1.389 122.045 120.570 0.143 0.000 2.411 98 I HA 0.368 4.542 4.170 0.005 0.000 0.284 98 I C 0.170 176.352 176.117 0.107 0.000 1.012 98 I CA -0.764 60.636 61.300 0.167 0.000 1.119 98 I CB 1.587 39.750 38.000 0.271 0.000 1.261 98 I HN 0.054 nan 8.210 nan 0.000 0.448 99 E N 7.719 127.891 120.200 -0.047 0.000 2.383 99 E HA 0.124 4.477 4.350 0.005 0.000 0.264 99 E C -1.961 174.201 176.600 -0.729 0.000 1.050 99 E CA -1.324 54.851 56.400 -0.376 0.000 0.896 99 E CB 0.758 30.272 29.700 -0.310 0.000 0.982 99 E HN 0.326 nan 8.360 nan 0.000 0.424 100 P HA 0.026 nan 4.420 nan 0.000 0.218 100 P C -1.076 175.760 177.300 -0.773 0.000 1.793 100 P CA 0.376 62.406 63.100 -1.783 0.000 0.941 100 P CB -0.577 30.047 31.700 -1.795 0.000 1.919 101 M N -1.694 117.714 119.600 -0.321 0.000 2.484 101 M HA 0.454 4.937 4.480 0.005 0.000 0.289 101 M C 0.323 176.685 176.300 0.102 0.000 1.206 101 M CA -1.131 54.150 55.300 -0.031 0.000 0.892 101 M CB 1.419 34.015 32.600 -0.006 0.000 1.712 101 M HN -0.123 nan 8.290 nan 0.000 0.462 102 W N 0.781 122.049 121.300 -0.055 0.000 2.538 102 W HA 0.111 4.775 4.660 0.007 0.000 0.254 102 W C 0.604 177.078 176.519 -0.076 0.000 1.249 102 W CA 1.401 58.610 57.345 -0.226 0.000 1.253 102 W CB -1.236 27.935 29.460 -0.480 0.000 1.130 102 W HN 0.803 nan 8.180 nan 0.000 0.618 103 E N 0.573 120.932 120.200 0.265 0.000 2.274 103 E HA -0.132 4.222 4.350 0.005 0.000 0.194 103 E C 0.780 177.465 176.600 0.140 0.000 0.996 103 E CA 0.960 57.485 56.400 0.208 0.000 0.840 103 E CB -0.383 29.392 29.700 0.126 0.000 0.772 103 E HN 0.218 nan 8.360 nan 0.000 0.491 104 D N 0.593 121.072 120.400 0.132 0.000 2.455 104 D HA -0.083 4.560 4.640 0.005 0.000 0.241 104 D C 0.954 177.335 176.300 0.135 0.000 1.138 104 D CA 0.046 54.117 54.000 0.117 0.000 0.877 104 D CB 0.821 41.693 40.800 0.121 0.000 1.187 104 D HN -0.040 nan 8.370 nan 0.000 0.451 105 E N 2.661 122.925 120.200 0.107 0.000 2.108 105 E HA -0.222 4.131 4.350 0.005 0.000 0.203 105 E C 1.439 178.111 176.600 0.121 0.000 1.022 105 E CA 1.330 57.789 56.400 0.098 0.000 0.823 105 E CB 0.134 29.881 29.700 0.079 0.000 0.744 105 E HN 0.467 nan 8.360 nan 0.000 0.456 106 K N 0.280 120.768 120.400 0.146 0.000 2.459 106 K HA 0.034 4.358 4.320 0.005 0.000 0.193 106 K C 1.206 177.953 176.600 0.245 0.000 1.030 106 K CA 0.228 56.620 56.287 0.174 0.000 1.026 106 K CB 0.136 32.739 32.500 0.172 0.000 0.809 106 K HN 0.087 nan 8.250 nan 0.000 0.504 107 N N 0.810 119.676 118.700 0.277 0.000 2.348 107 N HA -0.039 4.704 4.740 0.005 0.000 0.183 107 N C 1.469 177.168 175.510 0.315 0.000 1.094 107 N CA 0.388 53.663 53.050 0.376 0.000 0.885 107 N CB 0.334 39.103 38.487 0.471 0.000 1.065 107 N HN 0.343 nan 8.380 nan 0.000 0.472 108 K N 0.951 121.475 120.400 0.206 0.000 2.288 108 K HA 0.068 4.391 4.320 0.005 0.000 0.201 108 K C 1.397 178.046 176.600 0.082 0.000 1.048 108 K CA 0.755 57.126 56.287 0.140 0.000 0.956 108 K CB 0.046 32.606 32.500 0.100 0.000 0.746 108 K HN -0.061 nan 8.250 nan 0.000 0.461 109 R N 0.971 121.524 120.500 0.088 0.000 2.310 109 R HA 0.114 4.457 4.340 0.005 0.000 0.202 109 R C 0.959 177.284 176.300 0.042 0.000 0.933 109 R CA 0.217 56.346 56.100 0.048 0.000 1.054 109 R CB 0.604 30.935 30.300 0.052 0.000 0.985 109 R HN 0.348 nan 8.270 nan 0.000 0.489 110 G N -0.963 107.878 108.800 0.070 0.000 2.736 110 G HA2 0.642 4.605 3.960 0.005 0.000 0.229 110 G HA3 0.642 4.605 3.960 0.005 0.000 0.229 110 G C -0.310 174.334 174.900 -0.426 0.000 1.380 110 G CA -0.050 45.047 45.100 -0.005 0.000 1.040 110 G HN 0.268 nan 8.290 nan 0.000 0.568 111 G N -1.434 106.940 108.800 -0.709 0.000 2.489 111 G HA2 0.596 4.559 3.960 0.005 0.000 0.305 111 G HA3 0.596 4.559 3.960 0.005 0.000 0.305 111 G C -1.487 172.691 174.900 -1.203 0.000 1.311 111 G CA -0.682 43.551 45.100 -1.446 0.000 0.813 111 G HN 0.897 nan 8.290 nan 0.000 0.480 112 R N -1.243 118.471 120.500 -1.309 0.000 2.725 112 R HA 0.514 4.857 4.340 0.005 0.000 0.277 112 R C -1.823 174.184 176.300 -0.487 0.000 0.987 112 R CA -1.060 54.717 56.100 -0.539 0.000 0.901 112 R CB 1.731 31.854 30.300 -0.296 0.000 1.207 112 R HN 0.494 nan 8.270 nan 0.000 0.463 113 W N 3.037 124.398 121.300 0.103 0.000 2.335 113 W HA 0.366 5.029 4.660 0.004 0.000 0.306 113 W C -0.085 176.572 176.519 0.230 0.000 1.216 113 W CA -0.642 56.845 57.345 0.237 0.000 1.237 113 W CB 1.262 30.920 29.460 0.331 0.000 1.243 113 W HN 0.165 nan 8.180 nan 0.000 0.493 114 L N 6.641 128.109 121.223 0.407 0.000 2.305 114 L HA 0.474 4.818 4.340 0.005 0.000 0.284 114 L C -0.788 176.242 176.870 0.268 0.000 1.013 114 L CA -0.830 54.186 54.840 0.293 0.000 0.819 114 L CB 0.866 43.018 42.059 0.156 0.000 1.227 114 L HN 0.256 nan 8.230 nan 0.000 0.417 115 I N 3.918 124.641 120.570 0.256 0.000 2.312 115 I HA 0.253 4.426 4.170 0.005 0.000 0.290 115 I C 0.358 176.583 176.117 0.181 0.000 1.008 115 I CA -0.331 61.075 61.300 0.177 0.000 1.226 115 I CB 1.164 39.243 38.000 0.132 0.000 1.371 115 I HN 0.445 nan 8.210 nan 0.000 0.468 116 T N 7.779 122.421 114.554 0.147 0.000 2.744 116 T HA 0.614 4.967 4.350 0.005 0.000 0.291 116 T C 0.217 174.999 174.700 0.136 0.000 0.957 116 T CA -0.295 61.882 62.100 0.129 0.000 1.002 116 T CB 0.824 69.752 68.868 0.100 0.000 0.919 116 T HN 0.273 nan 8.240 nan 0.000 0.468 117 L N 4.530 125.833 121.223 0.134 0.000 2.344 117 L HA 0.556 4.899 4.340 0.005 0.000 0.272 117 L C 1.122 178.045 176.870 0.088 0.000 1.035 117 L CA -1.004 53.914 54.840 0.130 0.000 0.807 117 L CB 1.082 43.226 42.059 0.142 0.000 1.237 117 L HN 0.681 nan 8.230 nan 0.000 0.442 118 N N 0.854 119.598 118.700 0.073 0.000 2.566 118 N HA 0.263 5.007 4.740 0.005 0.000 0.299 118 N C -0.112 175.424 175.510 0.044 0.000 1.277 118 N CA -0.872 52.210 53.050 0.053 0.000 0.965 118 N CB 1.114 39.628 38.487 0.046 0.000 1.142 118 N HN 0.494 nan 8.380 nan 0.000 0.596 119 K N -0.719 119.701 120.400 0.034 0.000 2.366 119 K HA -0.024 4.299 4.320 0.005 0.000 0.198 119 K C 1.573 178.186 176.600 0.021 0.000 1.044 119 K CA 0.704 57.008 56.287 0.028 0.000 0.973 119 K CB 0.051 32.566 32.500 0.024 0.000 0.767 119 K HN 0.446 nan 8.250 nan 0.000 0.475 120 Q N 1.150 120.962 119.800 0.020 0.000 2.245 120 Q HA -0.040 4.303 4.340 0.005 0.000 0.201 120 Q C 1.766 177.766 176.000 0.001 0.000 0.955 120 Q CA 1.184 56.994 55.803 0.011 0.000 0.870 120 Q CB 0.221 28.966 28.738 0.013 0.000 0.945 120 Q HN 0.465 nan 8.270 nan 0.000 0.461 121 Q N -0.145 119.659 119.800 0.006 0.000 2.435 121 Q HA -0.052 4.292 4.340 0.005 0.000 0.207 121 Q C 1.909 177.892 176.000 -0.029 0.000 0.956 121 Q CA 0.349 56.140 55.803 -0.021 0.000 0.917 121 Q CB -0.011 28.736 28.738 0.015 0.000 0.997 121 Q HN 0.208 nan 8.270 nan 0.000 0.497 122 R N 1.416 121.918 120.500 0.004 0.000 2.081 122 R HA -0.148 4.195 4.340 0.005 0.000 0.235 122 R C 2.249 178.550 176.300 0.002 0.000 1.131 122 R CA 1.335 57.443 56.100 0.014 0.000 0.960 122 R CB -0.020 30.295 30.300 0.024 0.000 0.856 122 R HN 0.082 nan 8.270 nan 0.000 0.436 123 R N 0.133 120.631 120.500 -0.005 0.000 2.070 123 R HA -0.090 4.254 4.340 0.005 0.000 0.233 123 R C 1.940 178.222 176.300 -0.029 0.000 1.137 123 R CA 2.256 58.351 56.100 -0.007 0.000 0.945 123 R CB -0.142 30.156 30.300 -0.004 0.000 0.845 123 R HN 0.384 nan 8.270 nan 0.000 0.430 124 S N -1.143 114.522 115.700 -0.059 0.000 2.503 124 S HA 0.099 4.572 4.470 0.005 0.000 0.217 124 S C 0.561 175.045 174.600 -0.193 0.000 0.999 124 S CA 0.327 58.472 58.200 -0.092 0.000 0.914 124 S CB 0.548 63.704 63.200 -0.074 0.000 0.782 124 S HN 0.329 nan 8.310 nan 0.000 0.520 125 D N 0.216 120.453 120.400 -0.273 0.000 2.331 125 D HA 0.232 4.875 4.640 0.005 0.000 0.300 125 D C 1.540 177.543 176.300 -0.496 0.000 1.090 125 D CA -0.043 53.558 54.000 -0.665 0.000 0.905 125 D CB -0.532 39.749 40.800 -0.865 0.000 1.600 125 D HN 0.198 nan 8.370 nan 0.000 0.511 126 L N 2.096 123.237 121.223 -0.136 0.000 1.963 126 L HA -0.202 4.142 4.340 0.005 0.000 0.220 126 L C 1.323 178.312 176.870 0.199 0.000 1.076 126 L CA 2.162 57.051 54.840 0.083 0.000 0.772 126 L CB -0.545 41.562 42.059 0.081 0.000 0.892 126 L HN -0.118 nan 8.230 nan 0.000 0.435 127 D N -1.005 119.492 120.400 0.161 0.000 2.117 127 D HA -0.185 4.459 4.640 0.005 0.000 0.198 127 D C 2.298 178.767 176.300 0.281 0.000 0.982 127 D CA 1.323 55.482 54.000 0.265 0.000 0.828 127 D CB -0.218 40.704 40.800 0.204 0.000 0.967 127 D HN 0.351 nan 8.370 nan 0.000 0.464 128 R N -0.074 120.516 120.500 0.151 0.000 2.080 128 R HA -0.115 4.228 4.340 0.005 0.000 0.236 128 R C 2.527 179.007 176.300 0.299 0.000 1.137 128 R CA 1.233 57.421 56.100 0.147 0.000 0.943 128 R CB -0.433 29.865 30.300 -0.002 0.000 0.846 128 R HN 0.191 nan 8.270 nan 0.000 0.431 129 F N -0.897 119.164 119.950 0.186 0.000 2.134 129 F HA -0.305 4.225 4.527 0.005 0.000 0.299 129 F C 2.453 178.429 175.800 0.293 0.000 1.097 129 F CA 0.424 58.542 58.000 0.197 0.000 1.264 129 F CB -0.336 38.774 39.000 0.183 0.000 1.001 129 F HN 0.367 nan 8.300 nan 0.000 0.479 130 W N 1.035 122.541 121.300 0.343 0.000 2.379 130 W HA -0.234 4.432 4.660 0.010 0.000 0.307 130 W C 2.219 178.854 176.519 0.192 0.000 1.200 130 W CA 0.745 58.253 57.345 0.272 0.000 1.297 130 W CB -0.486 29.140 29.460 0.276 0.000 1.140 130 W HN 0.011 nan 8.180 nan 0.000 0.507 131 L N 2.098 123.387 121.223 0.109 0.000 2.013 131 L HA -0.257 4.086 4.340 0.005 0.000 0.212 131 L C 2.342 179.110 176.870 -0.169 0.000 1.073 131 L CA 2.676 57.435 54.840 -0.134 0.000 0.753 131 L CB -1.534 40.514 42.059 -0.017 0.000 0.890 131 L HN -0.023 nan 8.230 nan 0.000 0.432 132 E N -0.909 119.296 120.200 0.007 0.000 2.097 132 E HA -0.197 4.157 4.350 0.005 0.000 0.196 132 E C 2.061 178.635 176.600 -0.043 0.000 1.000 132 E CA 2.016 58.420 56.400 0.007 0.000 0.804 132 E CB -0.459 29.317 29.700 0.127 0.000 0.740 132 E HN 0.573 nan 8.360 nan 0.000 0.454 133 T N 0.981 115.544 114.554 0.015 0.000 2.652 133 T HA -0.166 4.187 4.350 0.005 0.000 0.267 133 T C 1.887 176.357 174.700 -0.384 0.000 1.039 133 T CA 1.582 63.645 62.100 -0.062 0.000 1.153 133 T CB -0.375 68.534 68.868 0.068 0.000 0.863 133 T HN 0.147 nan 8.240 nan 0.000 0.428 134 L N 0.456 121.305 121.223 -0.623 0.000 2.042 134 L HA -0.094 4.250 4.340 0.005 0.000 0.210 134 L C 2.513 178.926 176.870 -0.762 0.000 1.076 134 L CA 1.230 55.620 54.840 -0.749 0.000 0.749 134 L CB -0.738 40.877 42.059 -0.739 0.000 0.893 134 L HN 0.272 nan 8.230 nan 0.000 0.432 135 L N -1.362 119.500 121.223 -0.601 0.000 2.141 135 L HA -0.196 4.147 4.340 0.005 0.000 0.209 135 L C 2.620 179.218 176.870 -0.453 0.000 1.094 135 L CA 0.736 55.252 54.840 -0.540 0.000 0.763 135 L CB -0.563 41.290 42.059 -0.344 0.000 0.908 135 L HN 0.407 nan 8.230 nan 0.000 0.437 136 C N -0.365 118.695 119.300 -0.400 0.000 2.457 136 C HA -0.065 4.399 4.460 0.005 0.000 0.278 136 C C 2.705 177.441 174.990 -0.424 0.000 1.309 136 C CA 0.182 58.935 59.018 -0.441 0.000 1.735 136 C CB -0.546 26.987 27.740 -0.344 0.000 1.992 136 C HN 0.405 nan 8.230 nan 0.000 0.493 137 L N 1.464 122.424 121.223 -0.438 0.000 1.988 137 L HA -0.109 4.234 4.340 0.005 0.000 0.207 137 L C 2.561 179.098 176.870 -0.556 0.000 1.071 137 L CA 2.031 56.568 54.840 -0.504 0.000 0.744 137 L CB -1.006 40.508 42.059 -0.909 0.000 0.893 137 L HN 0.428 nan 8.230 nan 0.000 0.433 138 I N -1.839 118.248 120.570 -0.806 0.000 2.252 138 I HA -0.059 4.114 4.170 0.005 0.000 0.245 138 I C 2.219 178.190 176.117 -0.243 0.000 1.102 138 I CA 1.715 62.648 61.300 -0.611 0.000 1.385 138 I CB -1.033 36.481 38.000 -0.809 0.000 1.064 138 I HN 0.130 nan 8.210 nan 0.000 0.414 139 G N 0.170 108.786 108.800 -0.306 0.000 2.848 139 G HA2 -0.028 3.935 3.960 0.005 0.000 0.208 139 G HA3 -0.028 3.935 3.960 0.005 0.000 0.208 139 G C 0.408 175.220 174.900 -0.147 0.000 1.152 139 G CA 0.065 45.044 45.100 -0.200 0.000 0.789 139 G HN 0.536 nan 8.290 nan 0.000 0.531 140 E N -0.119 120.004 120.200 -0.128 0.000 2.246 140 E HA -0.159 4.195 4.350 0.005 0.000 0.211 140 E C 1.011 177.515 176.600 -0.161 0.000 1.278 140 E CA 0.791 57.159 56.400 -0.053 0.000 0.694 140 E CB -2.009 27.708 29.700 0.028 0.000 1.166 140 E HN 0.439 nan 8.360 nan 0.000 0.370 141 S N -1.121 114.329 115.700 -0.417 0.000 2.607 141 S HA 0.038 4.511 4.470 0.005 0.000 0.224 141 S C 0.871 175.143 174.600 -0.546 0.000 0.969 141 S CA 0.188 58.054 58.200 -0.556 0.000 0.927 141 S CB -0.119 62.644 63.200 -0.728 0.000 0.772 141 S HN 0.324 nan 8.310 nan 0.000 0.533 142 F N 2.204 122.178 119.950 0.040 0.000 2.837 142 F HA 0.249 4.779 4.527 0.005 0.000 0.298 142 F C 0.669 176.618 175.800 0.250 0.000 1.161 142 F CA -0.790 57.278 58.000 0.114 0.000 1.353 142 F CB -0.407 38.663 39.000 0.116 0.000 0.951 142 F HN -0.034 nan 8.300 nan 0.000 0.508 143 D N 0.214 120.765 120.400 0.252 0.000 3.685 143 D HA -0.305 4.339 4.640 0.005 0.000 0.152 143 D C 0.523 176.855 176.300 0.052 0.000 0.966 143 D CA 1.658 55.747 54.000 0.148 0.000 1.085 143 D CB -0.561 40.343 40.800 0.174 0.000 0.521 143 D HN 0.245 nan 8.370 nan 0.000 0.543 144 D N -0.282 120.043 120.400 -0.125 0.000 2.347 144 D HA -0.050 4.594 4.640 0.005 0.000 0.215 144 D C 1.547 177.648 176.300 -0.333 0.000 0.976 144 D CA 0.740 54.564 54.000 -0.294 0.000 0.884 144 D CB -0.133 40.363 40.800 -0.507 0.000 0.915 144 D HN 0.428 nan 8.370 nan 0.000 0.526 145 Y N 0.384 120.756 120.300 0.121 0.000 2.457 145 Y HA 0.107 4.660 4.550 0.005 0.000 0.263 145 Y C 2.379 178.380 175.900 0.169 0.000 1.164 145 Y CA -0.182 57.993 58.100 0.126 0.000 1.274 145 Y CB 0.494 39.036 38.460 0.137 0.000 1.097 145 Y HN -0.177 nan 8.280 nan 0.000 0.523 146 S N 0.080 115.965 115.700 0.308 0.000 2.423 146 S HA -0.166 4.307 4.470 0.005 0.000 0.231 146 S C 1.274 176.003 174.600 0.215 0.000 1.014 146 S CA 1.298 59.690 58.200 0.320 0.000 0.965 146 S CB -0.195 63.157 63.200 0.254 0.000 0.785 146 S HN 0.481 nan 8.310 nan 0.000 0.495 147 D N 1.228 121.712 120.400 0.140 0.000 2.263 147 D HA -0.056 4.587 4.640 0.005 0.000 0.208 147 D C 1.113 177.483 176.300 0.118 0.000 0.971 147 D CA 0.822 54.880 54.000 0.096 0.000 0.867 147 D CB -0.314 40.515 40.800 0.048 0.000 0.929 147 D HN 0.329 nan 8.370 nan 0.000 0.492 148 D N -0.736 119.761 120.400 0.162 0.000 2.347 148 D HA 0.001 4.644 4.640 0.005 0.000 0.213 148 D C 0.048 176.441 176.300 0.155 0.000 0.985 148 D CA 0.110 54.205 54.000 0.158 0.000 0.879 148 D CB 0.564 41.469 40.800 0.176 0.000 0.919 148 D HN -0.034 nan 8.370 nan 0.000 0.526 149 V N 0.744 120.757 119.914 0.165 0.000 2.572 149 V HA -0.039 4.084 4.120 0.005 0.000 0.291 149 V C 1.139 177.325 176.094 0.153 0.000 1.039 149 V CA -0.178 62.223 62.300 0.169 0.000 1.055 149 V CB 1.427 33.387 31.823 0.228 0.000 0.969 149 V HN 0.324 nan 8.190 nan 0.000 0.482 150 C N 3.158 122.537 119.300 0.131 0.000 2.487 150 C HA 0.639 5.103 4.460 0.005 0.000 0.311 150 C C 1.256 176.094 174.990 -0.253 0.000 1.367 150 C CA 0.544 59.610 59.018 0.080 0.000 1.865 150 C CB -0.365 27.547 27.740 0.286 0.000 2.277 150 C HN 1.117 nan 8.230 nan 0.000 0.521 151 G N -0.682 107.775 108.800 -0.573 0.000 2.325 151 G HA2 0.580 4.543 3.960 0.005 0.000 0.295 151 G HA3 0.580 4.543 3.960 0.005 0.000 0.295 151 G C -2.220 172.232 174.900 -0.746 0.000 1.274 151 G CA 0.337 44.821 45.100 -1.027 0.000 0.857 151 G HN 0.746 nan 8.290 nan 0.000 0.499 152 A N -1.482 121.032 122.820 -0.510 0.000 2.549 152 A HA 0.960 5.283 4.320 0.005 0.000 0.297 152 A C -1.076 176.691 177.584 0.305 0.000 1.061 152 A CA -0.034 51.997 52.037 -0.010 0.000 0.690 152 A CB 1.795 20.855 19.000 0.099 0.000 1.287 152 A HN 2.271 nan 8.150 nan 0.000 0.402 153 V N 1.364 121.496 119.914 0.363 0.000 2.789 153 V HA 0.844 4.967 4.120 0.005 0.000 0.311 153 V C -1.275 174.910 176.094 0.151 0.000 1.073 153 V CA -0.563 61.919 62.300 0.303 0.000 0.921 153 V CB 1.621 33.535 31.823 0.151 0.000 1.009 153 V HN 1.708 nan 8.190 nan 0.000 0.426 154 V N 5.823 125.553 119.914 -0.307 0.000 2.398 154 V HA 0.635 4.758 4.120 0.005 0.000 0.286 154 V C -0.315 175.671 176.094 -0.179 0.000 1.026 154 V CA -0.361 61.731 62.300 -0.346 0.000 0.868 154 V CB 1.542 32.833 31.823 -0.888 0.000 0.982 154 V HN 1.089 nan 8.190 nan 0.000 0.443 155 N N 4.886 123.551 118.700 -0.059 0.000 2.444 155 N HA 0.507 5.250 4.740 0.005 0.000 0.262 155 N C -0.994 174.493 175.510 -0.038 0.000 0.974 155 N CA -0.564 52.458 53.050 -0.047 0.000 0.933 155 N CB 2.021 40.510 38.487 0.003 0.000 1.137 155 N HN 0.498 nan 8.380 nan 0.000 0.498 156 V N 3.473 123.352 119.914 -0.059 0.000 2.368 156 V HA 0.376 4.499 4.120 0.005 0.000 0.266 156 V C 0.075 176.166 176.094 -0.005 0.000 1.045 156 V CA -0.238 62.044 62.300 -0.029 0.000 0.899 156 V CB -0.060 31.736 31.823 -0.044 0.000 1.006 156 V HN 0.616 nan 8.190 nan 0.000 0.470 157 R N 3.251 123.758 120.500 0.012 0.000 2.574 157 R HA 0.580 4.924 4.340 0.005 0.000 0.288 157 R C 0.885 177.199 176.300 0.023 0.000 1.004 157 R CA -0.263 55.849 56.100 0.020 0.000 0.895 157 R CB 1.743 32.058 30.300 0.025 0.000 1.191 157 R HN 0.636 nan 8.270 nan 0.000 0.444 158 A N 3.332 126.166 122.820 0.023 0.000 1.917 158 A HA -0.280 4.043 4.320 0.005 0.000 0.219 158 A C 1.658 179.256 177.584 0.024 0.000 1.182 158 A CA 2.214 54.264 52.037 0.022 0.000 0.633 158 A CB -0.309 18.703 19.000 0.021 0.000 0.819 158 A HN 0.746 nan 8.150 nan 0.000 0.448 159 K N -1.639 118.776 120.400 0.026 0.000 2.288 159 K HA 0.292 4.615 4.320 0.005 0.000 0.201 159 K C 0.694 177.313 176.600 0.032 0.000 1.048 159 K CA 0.773 57.076 56.287 0.027 0.000 0.956 159 K CB -0.303 32.213 32.500 0.026 0.000 0.746 159 K HN 0.833 nan 8.250 nan 0.000 0.461 160 G N 1.072 109.893 108.800 0.036 0.000 2.226 160 G HA2 0.015 3.978 3.960 0.005 0.000 0.257 160 G HA3 0.015 3.978 3.960 0.005 0.000 0.257 160 G C -1.963 172.968 174.900 0.051 0.000 1.732 160 G CA -0.959 44.168 45.100 0.045 0.000 0.914 160 G HN 0.050 nan 8.290 nan 0.000 0.742 161 D N 0.770 121.206 120.400 0.059 0.000 2.344 161 D HA 0.546 5.189 4.640 0.005 0.000 0.244 161 D C 0.402 176.759 176.300 0.095 0.000 1.134 161 D CA 0.397 54.437 54.000 0.066 0.000 0.930 161 D CB 1.343 42.184 40.800 0.069 0.000 1.175 161 D HN 0.430 nan 8.370 nan 0.000 0.437 162 K N 0.445 120.905 120.400 0.100 0.000 2.502 162 K HA 0.609 4.932 4.320 0.005 0.000 0.257 162 K C -0.789 175.919 176.600 0.180 0.000 0.938 162 K CA -0.624 55.750 56.287 0.145 0.000 0.819 162 K CB 2.177 34.756 32.500 0.133 0.000 1.333 162 K HN 0.262 nan 8.250 nan 0.000 0.434 163 I N 1.364 122.092 120.570 0.264 0.000 2.689 163 I HA 0.696 4.869 4.170 0.005 0.000 0.299 163 I C -0.979 175.389 176.117 0.418 0.000 1.059 163 I CA -0.792 60.725 61.300 0.361 0.000 1.055 163 I CB 2.209 40.499 38.000 0.484 0.000 1.243 163 I HN 0.704 nan 8.210 nan 0.000 0.425 164 A N 5.911 129.022 122.820 0.484 0.000 2.520 164 A HA 0.784 5.107 4.320 0.005 0.000 0.298 164 A C -1.235 176.650 177.584 0.502 0.000 1.051 164 A CA -0.408 51.941 52.037 0.520 0.000 0.690 164 A CB 1.265 20.586 19.000 0.535 0.000 1.281 164 A HN 0.617 nan 8.150 nan 0.000 0.402 165 I N 1.951 122.764 120.570 0.405 0.000 2.336 165 I HA 0.324 4.497 4.170 0.005 0.000 0.292 165 I C -0.914 175.499 176.117 0.492 0.000 0.991 165 I CA -0.297 61.156 61.300 0.254 0.000 1.227 165 I CB 1.042 38.964 38.000 -0.131 0.000 1.366 165 I HN 0.632 nan 8.210 nan 0.000 0.466 166 W N 5.180 126.537 121.300 0.095 0.000 2.417 166 W HA 0.511 5.174 4.660 0.004 0.000 0.317 166 W C 0.493 177.088 176.519 0.127 0.000 1.121 166 W CA -0.921 56.522 57.345 0.164 0.000 1.208 166 W CB 1.292 30.930 29.460 0.297 0.000 1.253 166 W HN 0.364 nan 8.180 nan 0.000 0.533 167 T N -1.891 112.881 114.554 0.365 0.000 2.930 167 T HA 0.315 4.669 4.350 0.005 0.000 0.290 167 T C 0.515 175.366 174.700 0.251 0.000 1.052 167 T CA -0.406 61.857 62.100 0.272 0.000 1.017 167 T CB 2.046 71.055 68.868 0.234 0.000 1.137 167 T HN 0.335 nan 8.240 nan 0.000 0.511 168 T N -0.299 114.376 114.554 0.202 0.000 3.014 168 T HA 0.141 4.495 4.350 0.005 0.000 0.263 168 T C 0.146 174.932 174.700 0.142 0.000 1.078 168 T CA 0.902 63.114 62.100 0.186 0.000 1.135 168 T CB -0.341 68.620 68.868 0.155 0.000 0.895 168 T HN 0.727 nan 8.240 nan 0.000 0.480 169 E N 0.052 120.323 120.200 0.119 0.000 2.361 169 E HA 0.276 4.629 4.350 0.005 0.000 0.270 169 E C 0.796 177.443 176.600 0.078 0.000 0.911 169 E CA -0.495 55.956 56.400 0.084 0.000 0.818 169 E CB 0.074 29.814 29.700 0.066 0.000 1.332 169 E HN 0.256 nan 8.360 nan 0.000 0.402 170 C N 3.472 122.834 119.300 0.102 0.000 2.437 170 C HA 0.107 4.570 4.460 0.005 0.000 0.283 170 C C 1.586 176.640 174.990 0.106 0.000 1.424 170 C CA 0.016 59.130 59.018 0.159 0.000 1.782 170 C CB -0.200 27.658 27.740 0.196 0.000 1.833 170 C HN 0.630 nan 8.230 nan 0.000 0.532 171 E N 1.724 121.959 120.200 0.060 0.000 2.152 171 E HA -0.024 4.329 4.350 0.005 0.000 0.192 171 E C 0.117 176.740 176.600 0.039 0.000 0.983 171 E CA 0.621 57.052 56.400 0.053 0.000 0.818 171 E CB -0.562 29.155 29.700 0.029 0.000 0.758 171 E HN 0.694 nan 8.360 nan 0.000 0.467 172 N N 2.292 120.990 118.700 -0.004 0.000 2.605 172 N HA -0.025 4.718 4.740 0.005 0.000 0.282 172 N C 0.995 176.397 175.510 -0.179 0.000 1.206 172 N CA 0.143 53.159 53.050 -0.057 0.000 1.074 172 N CB 0.287 38.755 38.487 -0.032 0.000 1.434 172 N HN 0.150 nan 8.380 nan 0.000 0.506 173 R N 1.564 121.979 120.500 -0.141 0.000 2.083 173 R HA -0.170 4.173 4.340 0.005 0.000 0.237 173 R C 1.509 177.555 176.300 -0.423 0.000 1.137 173 R CA 1.480 57.407 56.100 -0.288 0.000 0.951 173 R CB 0.158 30.424 30.300 -0.055 0.000 0.851 173 R HN 0.524 nan 8.270 nan 0.000 0.434 174 E N -0.559 119.452 120.200 -0.315 0.000 2.072 174 E HA -0.167 4.187 4.350 0.005 0.000 0.191 174 E C 1.826 177.999 176.600 -0.711 0.000 0.985 174 E CA 0.989 57.145 56.400 -0.406 0.000 0.801 174 E CB -0.055 29.468 29.700 -0.294 0.000 0.750 174 E HN 0.474 nan 8.360 nan 0.000 0.452 175 A N 0.535 122.883 122.820 -0.786 0.000 1.851 175 A HA -0.175 4.148 4.320 0.005 0.000 0.216 175 A C 2.420 179.752 177.584 -0.421 0.000 1.195 175 A CA 1.679 53.226 52.037 -0.817 0.000 0.622 175 A CB -0.905 17.953 19.000 -0.237 0.000 0.831 175 A HN 0.206 nan 8.150 nan 0.000 0.444 176 V N -0.509 119.167 119.914 -0.396 0.000 2.295 176 V HA -0.238 3.885 4.120 0.005 0.000 0.246 176 V C 2.762 178.774 176.094 -0.138 0.000 1.049 176 V CA 2.537 64.619 62.300 -0.362 0.000 1.024 176 V CB -1.290 29.996 31.823 -0.895 0.000 0.648 176 V HN 0.618 nan 8.190 nan 0.000 0.447 177 T N -1.269 113.043 114.554 -0.404 0.000 2.720 177 T HA -0.285 4.069 4.350 0.005 0.000 0.268 177 T C 1.897 176.497 174.700 -0.166 0.000 1.037 177 T CA 2.246 64.192 62.100 -0.256 0.000 1.144 177 T CB -0.362 68.259 68.868 -0.412 0.000 0.864 177 T HN 0.679 nan 8.240 nan 0.000 0.444 178 H N 0.455 119.346 119.070 -0.297 0.000 2.387 178 H HA 0.088 4.647 4.556 0.006 0.000 0.299 178 H C 1.993 177.220 175.328 -0.168 0.000 1.090 178 H CA 1.327 57.254 56.048 -0.202 0.000 1.332 178 H CB -0.399 29.233 29.762 -0.217 0.000 1.386 178 H HN 0.355 nan 8.280 nan 0.000 0.516 179 I N -0.492 119.912 120.570 -0.277 0.000 2.252 179 I HA -0.149 4.024 4.170 0.005 0.000 0.245 179 I C 2.721 178.445 176.117 -0.655 0.000 1.102 179 I CA 1.150 62.089 61.300 -0.602 0.000 1.385 179 I CB -0.497 37.128 38.000 -0.625 0.000 1.064 179 I HN 0.426 nan 8.210 nan 0.000 0.414 180 G N 0.465 108.775 108.800 -0.817 0.000 2.433 180 G HA2 -0.242 3.721 3.960 0.005 0.000 0.216 180 G HA3 -0.242 3.721 3.960 0.005 0.000 0.216 180 G C 1.797 176.255 174.900 -0.736 0.000 1.186 180 G CA 0.315 44.526 45.100 -1.481 0.000 0.779 180 G HN 0.151 nan 8.290 nan 0.000 0.543 181 R N 0.107 120.323 120.500 -0.474 0.000 2.112 181 R HA -0.118 4.225 4.340 0.005 0.000 0.242 181 R C 2.627 178.800 176.300 -0.211 0.000 1.137 181 R CA 1.970 57.901 56.100 -0.282 0.000 0.944 181 R CB -0.757 29.422 30.300 -0.200 0.000 0.857 181 R HN 0.315 nan 8.270 nan 0.000 0.435 182 V N 0.090 119.895 119.914 -0.182 0.000 2.407 182 V HA -0.205 3.918 4.120 0.005 0.000 0.245 182 V C 2.083 178.252 176.094 0.125 0.000 1.041 182 V CA 1.478 63.760 62.300 -0.029 0.000 1.040 182 V CB -0.810 31.025 31.823 0.021 0.000 0.671 182 V HN 0.315 nan 8.190 nan 0.000 0.455 183 Y N 1.639 121.948 120.300 0.015 0.000 2.097 183 Y HA -0.290 4.262 4.550 0.005 0.000 0.282 183 Y C 2.621 178.431 175.900 -0.149 0.000 1.152 183 Y CA 2.145 60.234 58.100 -0.018 0.000 1.136 183 Y CB -0.513 37.853 38.460 -0.157 0.000 0.975 183 Y HN 0.187 nan 8.280 nan 0.000 0.498 184 K N 0.178 120.408 120.400 -0.282 0.000 2.063 184 K HA -0.232 4.091 4.320 0.005 0.000 0.208 184 K C 2.002 178.464 176.600 -0.230 0.000 1.048 184 K CA 1.964 58.044 56.287 -0.346 0.000 0.928 184 K CB -0.189 32.136 32.500 -0.290 0.000 0.713 184 K HN 0.471 nan 8.250 nan 0.000 0.442 185 E N -0.075 120.037 120.200 -0.147 0.000 2.038 185 E HA -0.188 4.165 4.350 0.005 0.000 0.195 185 E C 2.217 178.767 176.600 -0.082 0.000 1.000 185 E CA 0.975 57.318 56.400 -0.095 0.000 0.803 185 E CB 0.012 29.669 29.700 -0.070 0.000 0.750 185 E HN 0.176 nan 8.360 nan 0.000 0.448 186 R N 0.442 120.902 120.500 -0.066 0.000 2.105 186 R HA -0.107 4.236 4.340 0.005 0.000 0.239 186 R C 2.317 178.580 176.300 -0.062 0.000 1.135 186 R CA 0.940 57.015 56.100 -0.041 0.000 0.967 186 R CB -0.505 29.803 30.300 0.014 0.000 0.861 186 R HN 0.273 nan 8.270 nan 0.000 0.442 187 L N -0.580 120.529 121.223 -0.191 0.000 2.478 187 L HA 0.098 4.442 4.340 0.005 0.000 0.223 187 L C 1.121 177.927 176.870 -0.106 0.000 1.140 187 L CA 0.621 55.291 54.840 -0.283 0.000 0.842 187 L CB -0.224 41.345 42.059 -0.818 0.000 0.953 187 L HN 0.349 nan 8.230 nan 0.000 0.452 188 G N 1.034 109.782 108.800 -0.086 0.000 2.221 188 G HA2 -0.279 3.685 3.960 0.005 0.000 0.265 188 G HA3 -0.279 3.685 3.960 0.005 0.000 0.265 188 G C 0.046 174.940 174.900 -0.010 0.000 1.041 188 G CA -0.181 44.910 45.100 -0.015 0.000 0.807 188 G HN 0.231 nan 8.290 nan 0.000 0.502 189 L N 1.469 122.637 121.223 -0.092 0.000 2.349 189 L HA 0.413 4.756 4.340 0.005 0.000 0.275 189 L C -0.891 175.956 176.870 -0.038 0.000 1.115 189 L CA -1.964 52.837 54.840 -0.064 0.000 0.820 189 L CB 0.657 42.623 42.059 -0.155 0.000 1.135 189 L HN 0.057 nan 8.230 nan 0.000 0.445 190 P HA 0.175 nan 4.420 nan 0.000 0.274 190 P C -2.300 174.994 177.300 -0.009 0.000 1.237 190 P CA -1.544 61.555 63.100 -0.001 0.000 0.793 190 P CB 0.216 31.926 31.700 0.017 0.000 0.977 191 P HA -0.171 nan 4.420 nan 0.000 0.218 191 P C 1.583 178.886 177.300 0.004 0.000 1.146 191 P CA 1.620 64.717 63.100 -0.005 0.000 0.813 191 P CB -0.030 31.669 31.700 -0.002 0.000 0.778 192 K N -0.609 119.797 120.400 0.010 0.000 2.026 192 K HA -0.077 4.246 4.320 0.005 0.000 0.208 192 K C 0.960 177.572 176.600 0.021 0.000 1.048 192 K CA 0.824 57.121 56.287 0.017 0.000 0.929 192 K CB -0.610 31.902 32.500 0.020 0.000 0.713 192 K HN 0.130 nan 8.250 nan 0.000 0.439 193 I N 2.056 122.637 120.570 0.018 0.000 2.618 193 I HA -0.031 4.142 4.170 0.005 0.000 0.284 193 I C 0.279 176.405 176.117 0.015 0.000 1.146 193 I CA 0.116 61.428 61.300 0.020 0.000 1.425 193 I CB 0.509 38.519 38.000 0.016 0.000 1.383 193 I HN -0.264 nan 8.210 nan 0.000 0.562 194 V N 7.743 127.678 119.914 0.036 0.000 2.588 194 V HA 0.521 4.644 4.120 0.005 0.000 0.304 194 V C -0.103 176.044 176.094 0.089 0.000 1.042 194 V CA -0.643 61.691 62.300 0.057 0.000 0.877 194 V CB 2.523 34.384 31.823 0.063 0.000 0.996 194 V HN 0.614 nan 8.190 nan 0.000 0.425 195 I N 2.344 122.996 120.570 0.137 0.000 2.646 195 I HA 1.003 5.176 4.170 0.005 0.000 0.299 195 I C 0.251 176.603 176.117 0.392 0.000 1.036 195 I CA -0.549 60.884 61.300 0.222 0.000 1.074 195 I CB 2.203 40.319 38.000 0.193 0.000 1.258 195 I HN 0.612 nan 8.210 nan 0.000 0.430 196 G N 2.954 111.949 108.800 0.325 0.000 2.417 196 G HA2 0.514 4.478 3.960 0.005 0.000 0.334 196 G HA3 0.514 4.478 3.960 0.005 0.000 0.334 196 G C -2.104 172.864 174.900 0.113 0.000 1.150 196 G CA -0.626 44.611 45.100 0.227 0.000 0.923 196 G HN 0.706 nan 8.290 nan 0.000 0.485 197 Y N 0.554 120.630 120.300 -0.373 0.000 2.335 197 Y HA 0.591 5.145 4.550 0.006 0.000 0.338 197 Y C -0.264 175.398 175.900 -0.397 0.000 0.977 197 Y CA -0.736 56.957 58.100 -0.678 0.000 1.114 197 Y CB 1.768 39.426 38.460 -1.337 0.000 1.182 197 Y HN 0.447 nan 8.280 nan 0.000 0.463 198 Q N 3.379 122.762 119.800 -0.695 0.000 2.340 198 Q HA 0.363 4.707 4.340 0.005 0.000 0.268 198 Q C -0.685 174.855 176.000 -0.767 0.000 1.031 198 Q CA -0.908 54.579 55.803 -0.527 0.000 0.804 198 Q CB 2.011 30.541 28.738 -0.346 0.000 1.286 198 Q HN 0.726 nan 8.270 nan 0.000 0.448 199 S N 1.598 116.995 115.700 -0.506 0.000 2.562 199 S HA 0.068 4.541 4.470 0.005 0.000 0.281 199 S C 0.494 174.820 174.600 -0.456 0.000 1.333 199 S CA -0.234 57.683 58.200 -0.470 0.000 1.052 199 S CB 0.522 63.576 63.200 -0.243 0.000 0.884 199 S HN 0.671 nan 8.310 nan 0.000 0.506 200 H N 3.185 122.035 119.070 -0.368 0.000 2.457 200 H HA 0.048 4.608 4.556 0.006 0.000 0.294 200 H C 2.325 177.343 175.328 -0.516 0.000 1.064 200 H CA 1.457 57.255 56.048 -0.418 0.000 1.330 200 H CB -0.927 28.637 29.762 -0.331 0.000 1.395 200 H HN 0.791 nan 8.280 nan 0.000 0.541 201 A N 1.356 124.005 122.820 -0.286 0.000 1.865 201 A HA -0.186 4.137 4.320 0.005 0.000 0.217 201 A C 2.096 179.490 177.584 -0.317 0.000 1.191 201 A CA 1.903 53.755 52.037 -0.309 0.000 0.623 201 A CB -0.317 18.558 19.000 -0.207 0.000 0.826 201 A HN 0.254 nan 8.150 nan 0.000 0.444 202 D N -0.387 119.852 120.400 -0.269 0.000 2.092 202 D HA -0.108 4.535 4.640 0.005 0.000 0.193 202 D C 2.119 178.259 176.300 -0.266 0.000 0.994 202 D CA 2.004 55.861 54.000 -0.239 0.000 0.828 202 D CB -0.947 39.726 40.800 -0.211 0.000 0.963 202 D HN 0.432 nan 8.370 nan 0.000 0.450 203 T N 0.809 115.186 114.554 -0.295 0.000 2.665 203 T HA -0.151 4.203 4.350 0.005 0.000 0.268 203 T C 1.847 176.288 174.700 -0.431 0.000 1.035 203 T CA 1.644 63.577 62.100 -0.278 0.000 1.151 203 T CB -0.359 68.400 68.868 -0.182 0.000 0.862 203 T HN 0.221 nan 8.240 nan 0.000 0.438 204 A N 0.927 123.260 122.820 -0.813 0.000 2.255 204 A HA 0.202 4.525 4.320 0.005 0.000 0.206 204 A C 1.355 178.640 177.584 -0.499 0.000 1.193 204 A CA 0.431 51.802 52.037 -1.111 0.000 0.794 204 A CB -0.492 17.409 19.000 -1.831 0.000 0.794 204 A HN 0.395 nan 8.150 nan 0.000 0.481 212 K N 3.764 124.102 120.400 -0.103 0.000 2.319 212 K HA 0.414 4.737 4.320 0.005 0.000 0.265 212 K C -0.282 176.242 176.600 -0.126 0.000 1.000 212 K CA -0.526 55.700 56.287 -0.103 0.000 0.943 212 K CB 0.320 32.755 32.500 -0.109 0.000 0.950 212 K HN 0.406 nan 8.250 nan 0.000 0.485 213 N N 1.970 120.603 118.700 -0.112 0.000 2.422 213 N HA 0.116 4.859 4.740 0.005 0.000 0.266 213 N C 0.481 175.872 175.510 -0.198 0.000 1.007 213 N CA -0.565 52.412 53.050 -0.121 0.000 0.941 213 N CB 1.479 39.937 38.487 -0.048 0.000 1.115 213 N HN 0.467 nan 8.380 nan 0.000 0.492 214 R N 1.348 121.677 120.500 -0.285 0.000 2.092 214 R HA 0.094 4.437 4.340 0.005 0.000 0.231 214 R C -0.049 175.665 176.300 -0.976 0.000 1.119 214 R CA 1.167 56.887 56.100 -0.633 0.000 0.970 214 R CB -0.240 29.618 30.300 -0.738 0.000 0.864 214 R HN 0.482 nan 8.270 nan 0.000 0.440 215 F N -1.323 118.570 119.950 -0.095 0.000 2.613 215 F HA 0.418 4.948 4.527 0.005 0.000 0.310 215 F C -0.086 175.744 175.800 0.050 0.000 1.085 215 F CA -1.470 56.500 58.000 -0.051 0.000 0.945 215 F CB 1.820 40.753 39.000 -0.112 0.000 1.298 215 F HN -0.285 nan 8.300 nan 0.000 0.455 216 V N 0.530 120.665 119.914 0.368 0.000 3.001 216 V HA 0.966 5.089 4.120 0.005 0.000 0.314 216 V C -1.759 174.582 176.094 0.411 0.000 1.099 216 V CA -0.648 61.893 62.300 0.403 0.000 0.989 216 V CB 1.849 33.802 31.823 0.216 0.000 1.040 216 V HN 0.794 nan 8.190 nan 0.000 0.434 217 V N 0.000 120.108 119.914 0.324 0.000 2.409 217 V HA 0.000 4.123 4.120 0.005 0.000 0.244 217 V CA 0.000 62.347 62.300 0.078 0.000 1.235 217 V CB 0.000 31.723 31.823 -0.166 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556