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 1ejh_1_B DATA FIRST_RESID 32 DATA SEQUENCE EHYIKHPLQN RWALWFFKND KSKTWQANLR LISKFDTVED FWALYNHIQL DATA SEQUENCE SSNLMPGCDY SLFKDGIEPM WEDEKNKRGG RWLITLNKQQ RRSDLDRFWL DATA SEQUENCE ETLLCLIGES FDDYSDDVCG AVVNVRAKGD KIAIWTTECE NRDAVTHIGR DATA SEQUENCE VYKERLGLPP KIVIGYQSHA DTATXXXXXX 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 0.000 176.673 176.600 0.121 0.000 1.382 32 E CA 0.000 56.453 56.400 0.088 0.000 0.976 32 E CB 0.000 29.750 29.700 0.084 0.000 0.812 33 H N 1.860 120.959 119.070 0.050 0.000 2.846 33 H HA 0.181 4.731 4.556 -0.012 0.000 0.278 33 H C -1.141 174.228 175.328 0.068 0.000 1.117 33 H CA -0.118 55.964 56.048 0.056 0.000 1.406 33 H CB -0.567 29.209 29.762 0.023 0.000 1.445 33 H HN 0.159 nan 8.280 nan 0.000 0.469 34 Y N 6.232 126.430 120.300 -0.169 0.000 2.465 34 Y HA 0.180 4.722 4.550 -0.012 0.000 0.331 34 Y C -0.285 175.583 175.900 -0.054 0.000 1.102 34 Y CA -0.293 57.764 58.100 -0.072 0.000 1.358 34 Y CB 0.237 38.649 38.460 -0.080 0.000 1.213 34 Y HN 0.524 nan 8.280 nan 0.000 0.525 35 I N 7.762 127.925 120.570 -0.678 0.000 2.315 35 I HA 0.234 4.397 4.170 -0.011 0.000 0.291 35 I C -0.105 175.578 176.117 -0.722 0.000 1.006 35 I CA -0.569 60.452 61.300 -0.465 0.000 1.265 35 I CB 0.849 38.669 38.000 -0.299 0.000 1.387 35 I HN 0.556 nan 8.210 nan 0.000 0.475 36 K N 4.378 124.610 120.400 -0.280 0.000 2.090 36 K HA 0.401 4.715 4.320 -0.011 0.000 0.250 36 K C -0.771 175.727 176.600 -0.169 0.000 1.004 36 K CA -0.769 55.474 56.287 -0.074 0.000 0.919 36 K CB 0.736 33.321 32.500 0.141 0.000 1.045 36 K HN 0.452 nan 8.250 nan 0.000 0.471 37 H N 2.191 121.318 119.070 0.094 0.000 2.640 37 H HA 0.156 4.708 4.556 -0.008 0.000 0.297 37 H C -2.154 173.238 175.328 0.106 0.000 1.073 37 H CA -1.677 54.420 56.048 0.083 0.000 1.305 37 H CB 0.490 30.307 29.762 0.090 0.000 1.404 37 H HN 0.305 nan 8.280 nan 0.000 0.459 38 P HA 0.012 nan 4.420 nan 0.000 0.271 38 P C -0.362 177.033 177.300 0.158 0.000 1.216 38 P CA -0.071 63.115 63.100 0.144 0.000 0.776 38 P CB 1.371 33.126 31.700 0.092 0.000 0.881 39 L N 2.152 123.482 121.223 0.177 0.000 2.399 39 L HA 0.200 4.533 4.340 -0.011 0.000 0.265 39 L C 2.193 179.150 176.870 0.145 0.000 1.089 39 L CA -0.488 54.465 54.840 0.189 0.000 0.802 39 L CB 0.601 42.837 42.059 0.296 0.000 1.180 39 L HN 0.332 nan 8.230 nan 0.000 0.454 40 Q N 1.486 121.372 119.800 0.144 0.000 2.124 40 Q HA -0.071 4.263 4.340 -0.011 0.000 0.202 40 Q C -0.242 175.784 176.000 0.044 0.000 0.977 40 Q CA 1.664 57.521 55.803 0.090 0.000 0.850 40 Q CB 0.170 28.966 28.738 0.097 0.000 0.901 40 Q HN 0.696 nan 8.270 nan 0.000 0.429 41 N N -0.846 117.888 118.700 0.056 0.000 2.380 41 N HA 0.365 5.098 4.740 -0.011 0.000 0.290 41 N C -1.541 173.823 175.510 -0.243 0.000 1.236 41 N CA -0.836 52.096 53.050 -0.197 0.000 0.780 41 N CB 1.553 39.709 38.487 -0.552 0.000 1.438 41 N HN -0.018 nan 8.380 nan 0.000 0.491 42 R N 0.774 121.052 120.500 -0.369 0.000 2.368 42 R HA 0.401 4.734 4.340 -0.011 0.000 0.302 42 R C -1.434 174.524 176.300 -0.569 0.000 1.002 42 R CA -0.373 55.556 56.100 -0.285 0.000 0.929 42 R CB 0.651 30.850 30.300 -0.168 0.000 1.073 42 R HN 0.534 nan 8.270 nan 0.000 0.464 43 W N 2.176 123.180 121.300 -0.494 0.000 2.781 43 W HA 0.645 5.299 4.660 -0.010 0.000 0.345 43 W C -0.705 175.524 176.519 -0.484 0.000 1.085 43 W CA -0.637 56.408 57.345 -0.500 0.000 1.198 43 W CB 2.024 31.083 29.460 -0.667 0.000 1.423 43 W HN 0.605 nan 8.180 nan 0.000 0.532 44 A N 2.528 125.424 122.820 0.126 0.000 2.343 44 A HA 0.768 5.081 4.320 -0.011 0.000 0.316 44 A C -1.881 175.889 177.584 0.310 0.000 1.104 44 A CA -0.764 51.338 52.037 0.109 0.000 0.768 44 A CB 1.125 20.194 19.000 0.115 0.000 1.213 44 A HN 0.699 nan 8.150 nan 0.000 0.456 45 L N 2.022 123.371 121.223 0.210 0.000 2.295 45 L HA 0.850 5.183 4.340 -0.011 0.000 0.285 45 L C -1.412 175.594 176.870 0.226 0.000 1.035 45 L CA -0.249 54.813 54.840 0.371 0.000 0.806 45 L CB 0.501 42.773 42.059 0.356 0.000 1.214 45 L HN 0.697 nan 8.230 nan 0.000 0.426 46 W N 4.517 126.028 121.300 0.353 0.000 2.719 46 W HA 0.583 5.236 4.660 -0.012 0.000 0.352 46 W C -1.020 175.761 176.519 0.438 0.000 1.085 46 W CA -0.359 57.165 57.345 0.298 0.000 1.187 46 W CB 1.388 30.947 29.460 0.165 0.000 1.417 46 W HN 0.363 nan 8.180 nan 0.000 0.557 47 F N 2.655 122.840 119.950 0.392 0.000 2.540 47 F HA 0.594 5.114 4.527 -0.012 0.000 0.317 47 F C -1.648 174.233 175.800 0.136 0.000 1.104 47 F CA -2.268 55.869 58.000 0.229 0.000 0.913 47 F CB 1.044 40.125 39.000 0.134 0.000 1.170 47 F HN 0.156 nan 8.300 nan 0.000 0.450 48 F N 5.210 124.682 119.950 -0.797 0.000 2.402 48 F HA 0.631 5.152 4.527 -0.011 0.000 0.355 48 F C -0.517 174.586 175.800 -1.162 0.000 1.123 48 F CA -0.386 57.152 58.000 -0.771 0.000 1.021 48 F CB 0.574 39.258 39.000 -0.527 0.000 1.160 48 F HN 0.653 nan 8.300 nan 0.000 0.451 49 K N 3.659 123.297 120.400 -1.270 0.000 2.263 49 K HA 0.332 4.646 4.320 -0.011 0.000 0.272 49 K C -0.414 175.666 176.600 -0.865 0.000 1.033 49 K CA -0.826 54.947 56.287 -0.856 0.000 0.884 49 K CB 0.533 32.793 32.500 -0.401 0.000 1.107 49 K HN 0.696 nan 8.250 nan 0.000 0.460 50 N N 2.738 121.140 118.700 -0.496 0.000 2.744 50 N HA -0.022 4.712 4.740 -0.011 0.000 0.290 50 N C -1.107 174.275 175.510 -0.213 0.000 1.206 50 N CA -0.111 52.765 53.050 -0.291 0.000 1.119 50 N CB 0.162 38.647 38.487 -0.005 0.000 1.449 50 N HN 0.696 nan 8.380 nan 0.000 0.514 51 D N 1.469 121.692 120.400 -0.295 0.000 2.396 51 D HA 0.121 4.754 4.640 -0.011 0.000 0.225 51 D C 0.430 176.664 176.300 -0.110 0.000 1.121 51 D CA -0.214 53.683 54.000 -0.173 0.000 0.853 51 D CB 0.675 41.361 40.800 -0.190 0.000 1.043 51 D HN 0.296 nan 8.370 nan 0.000 0.500 52 K N 1.122 121.494 120.400 -0.047 0.000 2.574 52 K HA -0.058 4.256 4.320 -0.011 0.000 0.193 52 K C 1.443 178.040 176.600 -0.004 0.000 1.035 52 K CA 0.462 56.747 56.287 -0.004 0.000 0.982 52 K CB 0.150 32.659 32.500 0.014 0.000 0.795 52 K HN 0.293 nan 8.250 nan 0.000 0.491 53 S N 0.216 115.901 115.700 -0.025 0.000 2.556 53 S HA 0.109 4.572 4.470 -0.011 0.000 0.216 53 S C 0.192 174.780 174.600 -0.021 0.000 0.970 53 S CA -0.413 57.777 58.200 -0.017 0.000 0.912 53 S CB 0.160 63.347 63.200 -0.021 0.000 0.790 53 S HN 0.061 nan 8.310 nan 0.000 0.504 54 K N 1.548 121.927 120.400 -0.036 0.000 2.350 54 K HA 0.437 4.750 4.320 -0.011 0.000 0.241 54 K C -0.394 176.200 176.600 -0.010 0.000 0.994 54 K CA -0.696 55.567 56.287 -0.040 0.000 0.839 54 K CB 1.434 33.880 32.500 -0.089 0.000 1.244 54 K HN 0.266 nan 8.250 nan 0.000 0.443 55 T N -2.176 112.383 114.554 0.008 0.000 2.926 55 T HA -0.037 4.307 4.350 -0.011 0.000 0.307 55 T C 0.977 175.730 174.700 0.087 0.000 1.059 55 T CA -0.390 61.751 62.100 0.069 0.000 1.122 55 T CB 0.404 69.314 68.868 0.070 0.000 0.972 55 T HN 0.802 nan 8.240 nan 0.000 0.545 56 W N 2.040 123.366 121.300 0.044 0.000 2.305 56 W HA -0.256 4.397 4.660 -0.012 0.000 0.308 56 W C 2.629 179.232 176.519 0.141 0.000 1.226 56 W CA 1.816 59.243 57.345 0.137 0.000 1.253 56 W CB -0.240 29.225 29.460 0.008 0.000 1.146 56 W HN 0.942 nan 8.180 nan 0.000 0.507 57 Q N -0.182 119.715 119.800 0.162 0.000 2.230 57 Q HA -0.105 4.229 4.340 -0.011 0.000 0.202 57 Q C 2.115 178.022 176.000 -0.155 0.000 0.963 57 Q CA 1.682 57.474 55.803 -0.018 0.000 0.866 57 Q CB -0.417 28.416 28.738 0.158 0.000 0.931 57 Q HN 0.257 nan 8.270 nan 0.000 0.452 58 A N 0.585 123.333 122.820 -0.119 0.000 2.119 58 A HA -0.059 4.254 4.320 -0.011 0.000 0.217 58 A C 1.459 178.903 177.584 -0.234 0.000 1.153 58 A CA 0.866 52.826 52.037 -0.128 0.000 0.692 58 A CB -0.214 18.736 19.000 -0.082 0.000 0.799 58 A HN 0.393 nan 8.150 nan 0.000 0.458 59 N N -0.194 118.255 118.700 -0.418 0.000 2.461 59 N HA 0.068 4.801 4.740 -0.011 0.000 0.188 59 N C -0.574 174.561 175.510 -0.625 0.000 1.134 59 N CA 0.282 52.920 53.050 -0.686 0.000 0.878 59 N CB -0.045 37.635 38.487 -1.345 0.000 0.972 59 N HN 0.237 nan 8.380 nan 0.000 0.456 60 L N 1.210 122.217 121.223 -0.360 0.000 2.305 60 L HA 0.407 4.740 4.340 -0.011 0.000 0.281 60 L C 0.854 177.778 176.870 0.089 0.000 1.085 60 L CA -0.134 54.636 54.840 -0.117 0.000 0.813 60 L CB 0.771 42.756 42.059 -0.123 0.000 1.157 60 L HN 0.039 nan 8.230 nan 0.000 0.436 61 R N 3.245 123.873 120.500 0.213 0.000 2.532 61 R HA 0.677 5.011 4.340 -0.011 0.000 0.297 61 R C -1.221 175.154 176.300 0.125 0.000 0.984 61 R CA -0.786 55.416 56.100 0.170 0.000 0.884 61 R CB 1.030 31.422 30.300 0.154 0.000 1.182 61 R HN 0.561 nan 8.270 nan 0.000 0.442 62 L N 4.142 125.248 121.223 -0.195 0.000 2.325 62 L HA 0.387 4.721 4.340 -0.011 0.000 0.284 62 L C 0.862 177.564 176.870 -0.279 0.000 1.089 62 L CA -0.068 54.380 54.840 -0.653 0.000 0.836 62 L CB 0.344 41.892 42.059 -0.851 0.000 1.184 62 L HN 0.838 nan 8.230 nan 0.000 0.444 63 I N 2.092 122.560 120.570 -0.170 0.000 2.270 63 I HA 0.043 4.207 4.170 -0.011 0.000 0.239 63 I C 0.919 177.004 176.117 -0.054 0.000 1.080 63 I CA 0.680 61.956 61.300 -0.041 0.000 1.383 63 I CB -0.099 37.943 38.000 0.069 0.000 1.097 63 I HN 0.693 nan 8.210 nan 0.000 0.420 64 S N -0.894 114.779 115.700 -0.045 0.000 2.595 64 S HA 0.427 4.891 4.470 -0.011 0.000 0.270 64 S C -1.614 173.016 174.600 0.051 0.000 1.145 64 S CA -0.855 57.353 58.200 0.014 0.000 0.825 64 S CB 1.395 64.648 63.200 0.087 0.000 1.107 64 S HN 0.053 nan 8.310 nan 0.000 0.461 65 K N 1.167 121.607 120.400 0.067 0.000 2.385 65 K HA 0.772 5.085 4.320 -0.011 0.000 0.248 65 K C -1.447 175.240 176.600 0.146 0.000 0.955 65 K CA -0.672 55.623 56.287 0.013 0.000 0.816 65 K CB 1.703 34.176 32.500 -0.044 0.000 1.250 65 K HN 0.525 nan 8.250 nan 0.000 0.434 66 F N -0.910 119.131 119.950 0.152 0.000 2.668 66 F HA 0.427 4.947 4.527 -0.012 0.000 0.309 66 F C -0.953 174.964 175.800 0.194 0.000 1.117 66 F CA -1.163 56.931 58.000 0.156 0.000 0.951 66 F CB 1.227 40.330 39.000 0.170 0.000 1.323 66 F HN 0.512 nan 8.300 nan 0.000 0.451 67 D N -1.213 119.409 120.400 0.370 0.000 2.602 67 D HA 0.248 4.881 4.640 -0.011 0.000 0.265 67 D C -0.321 176.162 176.300 0.304 0.000 1.454 67 D CA 0.221 54.388 54.000 0.278 0.000 0.795 67 D CB 0.287 41.164 40.800 0.130 0.000 1.140 67 D HN 0.824 nan 8.370 nan 0.000 0.486 68 T N -3.642 111.137 114.554 0.375 0.000 2.896 68 T HA 0.455 4.798 4.350 -0.011 0.000 0.297 68 T C 1.039 175.912 174.700 0.288 0.000 1.108 68 T CA -0.618 61.656 62.100 0.289 0.000 1.004 68 T CB 1.699 70.711 68.868 0.239 0.000 1.159 68 T HN -0.238 nan 8.240 nan 0.000 0.499 69 V N 1.506 121.576 119.914 0.260 0.000 2.255 69 V HA -0.158 3.955 4.120 -0.011 0.000 0.247 69 V C 2.670 178.950 176.094 0.309 0.000 1.051 69 V CA 2.352 64.796 62.300 0.240 0.000 1.018 69 V CB -1.027 30.966 31.823 0.284 0.000 0.641 69 V HN 0.966 nan 8.190 nan 0.000 0.445 70 E N 0.166 120.576 120.200 0.351 0.000 2.085 70 E HA -0.205 4.138 4.350 -0.011 0.000 0.194 70 E C 1.961 178.689 176.600 0.213 0.000 0.994 70 E CA 1.458 58.062 56.400 0.340 0.000 0.801 70 E CB -0.376 29.515 29.700 0.318 0.000 0.743 70 E HN 0.586 nan 8.360 nan 0.000 0.453 71 D N -0.356 120.146 120.400 0.170 0.000 2.219 71 D HA -0.134 4.499 4.640 -0.011 0.000 0.205 71 D C 1.642 177.862 176.300 -0.133 0.000 0.970 71 D CA 0.536 54.594 54.000 0.097 0.000 0.851 71 D CB -0.203 40.722 40.800 0.208 0.000 0.943 71 D HN 0.155 nan 8.370 nan 0.000 0.488 72 F N 0.220 119.878 119.950 -0.486 0.000 2.075 72 F HA -0.163 4.357 4.527 -0.010 0.000 0.297 72 F C 1.955 177.352 175.800 -0.671 0.000 1.113 72 F CA 1.398 58.707 58.000 -1.152 0.000 1.218 72 F CB -0.753 37.538 39.000 -1.181 0.000 0.984 72 F HN -0.069 nan 8.300 nan 0.000 0.472 73 W N 0.494 121.527 121.300 -0.445 0.000 2.363 73 W HA -0.083 4.567 4.660 -0.016 0.000 0.296 73 W C 2.648 179.028 176.519 -0.232 0.000 1.212 73 W CA 1.459 58.565 57.345 -0.398 0.000 1.260 73 W CB -0.870 28.526 29.460 -0.107 0.000 1.131 73 W HN 0.145 nan 8.180 nan 0.000 0.530 74 A N 0.021 122.877 122.820 0.060 0.000 1.933 74 A HA -0.185 4.128 4.320 -0.011 0.000 0.218 74 A C 1.880 179.510 177.584 0.076 0.000 1.175 74 A CA 1.712 53.816 52.037 0.111 0.000 0.628 74 A CB -0.885 18.142 19.000 0.045 0.000 0.814 74 A HN 0.290 nan 8.150 nan 0.000 0.444 75 L N -1.793 119.358 121.223 -0.119 0.000 2.007 75 L HA -0.064 4.269 4.340 -0.011 0.000 0.205 75 L C 2.288 179.073 176.870 -0.142 0.000 1.073 75 L CA 2.414 57.186 54.840 -0.114 0.000 0.744 75 L CB -1.199 40.768 42.059 -0.154 0.000 0.898 75 L HN 0.471 nan 8.230 nan 0.000 0.435 76 Y N 0.997 120.998 120.300 -0.498 0.000 2.102 76 Y HA -0.328 4.218 4.550 -0.008 0.000 0.280 76 Y C 2.263 178.046 175.900 -0.194 0.000 1.178 76 Y CA 2.345 60.171 58.100 -0.457 0.000 1.146 76 Y CB -0.459 37.453 38.460 -0.913 0.000 0.968 76 Y HN 0.407 nan 8.280 nan 0.000 0.504 77 N N -0.867 117.784 118.700 -0.082 0.000 2.520 77 N HA -0.137 4.596 4.740 -0.011 0.000 0.185 77 N C 0.800 176.068 175.510 -0.403 0.000 1.068 77 N CA 1.244 54.184 53.050 -0.182 0.000 0.911 77 N CB -0.321 38.113 38.487 -0.089 0.000 0.961 77 N HN 0.576 nan 8.380 nan 0.000 0.446 78 H N -0.699 118.282 119.070 -0.148 0.000 2.672 78 H HA 0.252 4.802 4.556 -0.011 0.000 0.277 78 H C 0.497 175.751 175.328 -0.123 0.000 1.074 78 H CA -0.119 55.861 56.048 -0.114 0.000 1.173 78 H CB 1.087 30.800 29.762 -0.081 0.000 1.558 78 H HN 0.222 nan 8.280 nan 0.000 0.539 79 I N -1.644 118.860 120.570 -0.110 0.000 2.910 79 I HA 0.372 4.536 4.170 -0.011 0.000 0.310 79 I C 0.199 176.259 176.117 -0.095 0.000 1.043 79 I CA -1.401 59.850 61.300 -0.082 0.000 1.053 79 I CB 2.056 40.007 38.000 -0.081 0.000 1.242 79 I HN -0.231 nan 8.210 nan 0.000 0.452 80 Q N 2.609 122.412 119.800 0.005 0.000 2.330 80 Q HA 0.260 4.593 4.340 -0.011 0.000 0.279 80 Q C -0.932 175.130 176.000 0.102 0.000 1.024 80 Q CA -0.203 55.618 55.803 0.030 0.000 0.900 80 Q CB 0.787 29.540 28.738 0.025 0.000 1.221 80 Q HN 0.615 nan 8.270 nan 0.000 0.396 81 L N 2.919 124.167 121.223 0.043 0.000 2.461 81 L HA -0.026 4.307 4.340 -0.011 0.000 0.272 81 L C 1.474 178.458 176.870 0.190 0.000 1.197 81 L CA -0.120 54.777 54.840 0.095 0.000 0.836 81 L CB 0.824 42.922 42.059 0.066 0.000 1.105 81 L HN 0.858 nan 8.230 nan 0.000 0.477 82 S N 0.270 116.125 115.700 0.258 0.000 2.383 82 S HA -0.199 4.265 4.470 -0.011 0.000 0.229 82 S C 1.947 176.600 174.600 0.088 0.000 1.030 82 S CA 1.644 59.949 58.200 0.174 0.000 1.002 82 S CB -0.207 63.045 63.200 0.086 0.000 0.829 82 S HN 0.907 nan 8.310 nan 0.000 0.467 83 S N 2.168 117.927 115.700 0.097 0.000 2.442 83 S HA -0.028 4.436 4.470 -0.011 0.000 0.236 83 S C 1.222 175.849 174.600 0.044 0.000 1.007 83 S CA 0.874 59.111 58.200 0.062 0.000 0.965 83 S CB -0.318 62.919 63.200 0.061 0.000 0.773 83 S HN 0.418 nan 8.310 nan 0.000 0.504 84 N N 0.853 119.581 118.700 0.047 0.000 2.280 84 N HA 0.351 5.084 4.740 -0.011 0.000 0.192 84 N C 0.038 175.562 175.510 0.024 0.000 1.109 84 N CA -0.000 53.068 53.050 0.030 0.000 0.855 84 N CB 0.025 38.526 38.487 0.023 0.000 0.974 84 N HN 0.445 nan 8.380 nan 0.000 0.482 85 L N 0.812 122.049 121.223 0.023 0.000 2.472 85 L HA 0.190 4.523 4.340 -0.011 0.000 0.260 85 L C 0.767 177.652 176.870 0.025 0.000 1.209 85 L CA -0.239 54.612 54.840 0.018 0.000 0.817 85 L CB 0.384 42.433 42.059 -0.017 0.000 1.106 85 L HN -0.095 nan 8.230 nan 0.000 0.479 86 M N 1.919 121.543 119.600 0.040 0.000 2.188 86 M HA 0.239 4.712 4.480 -0.011 0.000 0.354 86 M C -2.141 174.171 176.300 0.020 0.000 1.342 86 M CA -2.355 52.963 55.300 0.029 0.000 1.117 86 M CB -0.072 32.548 32.600 0.034 0.000 1.670 86 M HN 0.108 nan 8.290 nan 0.000 0.466 87 P HA 0.095 nan 4.420 nan 0.000 0.258 87 P C 0.770 178.087 177.300 0.028 0.000 1.172 87 P CA 1.093 64.206 63.100 0.021 0.000 0.762 87 P CB 0.348 32.062 31.700 0.023 0.000 0.764 88 G N 1.440 110.261 108.800 0.034 0.000 2.336 88 G HA2 -0.173 3.781 3.960 -0.011 0.000 0.194 88 G HA3 -0.173 3.781 3.960 -0.011 0.000 0.194 88 G C 0.141 175.105 174.900 0.106 0.000 0.999 88 G CA -0.350 44.792 45.100 0.070 0.000 0.669 88 G HN 0.615 nan 8.290 nan 0.000 0.482 89 C N 2.032 121.342 119.300 0.017 0.000 2.364 89 C HA 0.827 5.280 4.460 -0.011 0.000 0.356 89 C C -0.193 174.737 174.990 -0.100 0.000 1.201 89 C CA -0.661 58.309 59.018 -0.080 0.000 2.227 89 C CB 1.226 28.845 27.740 -0.202 0.000 2.387 89 C HN 0.501 nan 8.230 nan 0.000 0.546 90 D N -0.817 119.492 120.400 -0.152 0.000 2.531 90 D HA 0.456 5.089 4.640 -0.011 0.000 0.244 90 D C -1.379 174.881 176.300 -0.067 0.000 1.090 90 D CA -0.191 53.739 54.000 -0.116 0.000 0.989 90 D CB 1.333 42.096 40.800 -0.062 0.000 1.433 90 D HN 0.574 nan 8.370 nan 0.000 0.492 91 Y N -0.328 119.977 120.300 0.008 0.000 2.499 91 Y HA 0.447 4.991 4.550 -0.011 0.000 0.347 91 Y C -0.277 175.727 175.900 0.174 0.000 0.987 91 Y CA -0.607 57.581 58.100 0.147 0.000 1.044 91 Y CB 2.391 40.859 38.460 0.013 0.000 1.245 91 Y HN 0.124 nan 8.280 nan 0.000 0.461 92 S N 3.222 119.292 115.700 0.618 0.000 2.619 92 S HA 0.412 4.875 4.470 -0.011 0.000 0.280 92 S C -1.828 173.261 174.600 0.815 0.000 1.150 92 S CA -0.569 58.013 58.200 0.637 0.000 0.978 92 S CB 1.652 65.084 63.200 0.386 0.000 1.041 92 S HN 0.469 nan 8.310 nan 0.000 0.485 93 L N 4.094 125.758 121.223 0.735 0.000 2.298 93 L HA 0.750 5.083 4.340 -0.011 0.000 0.284 93 L C -1.843 175.335 176.870 0.514 0.000 1.013 93 L CA -0.064 55.130 54.840 0.590 0.000 0.824 93 L CB 0.134 42.363 42.059 0.283 0.000 1.221 93 L HN 0.565 nan 8.230 nan 0.000 0.418 94 F N 2.931 123.198 119.950 0.530 0.000 2.576 94 F HA 0.499 5.021 4.527 -0.008 0.000 0.313 94 F C 0.196 176.156 175.800 0.266 0.000 1.078 94 F CA -0.936 57.311 58.000 0.411 0.000 0.921 94 F CB 1.788 40.906 39.000 0.197 0.000 1.232 94 F HN 0.271 nan 8.300 nan 0.000 0.459 95 K N 1.348 121.757 120.400 0.014 0.000 2.524 95 K HA -0.035 4.278 4.320 -0.011 0.000 0.279 95 K C -0.436 176.104 176.600 -0.100 0.000 0.993 95 K CA 0.015 56.013 56.287 -0.481 0.000 1.030 95 K CB 0.200 32.390 32.500 -0.517 0.000 0.891 95 K HN 0.481 nan 8.250 nan 0.000 0.488 96 D N 1.050 121.338 120.400 -0.186 0.000 2.571 96 D HA -0.041 4.593 4.640 -0.011 0.000 0.231 96 D C 1.158 177.464 176.300 0.009 0.000 1.133 96 D CA 1.966 55.940 54.000 -0.042 0.000 0.862 96 D CB 0.451 41.190 40.800 -0.103 0.000 1.179 96 D HN 0.698 nan 8.370 nan 0.000 0.474 97 G N 2.926 111.779 108.800 0.089 0.000 2.217 97 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.246 97 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.246 97 G C 0.534 175.495 174.900 0.100 0.000 0.990 97 G CA 0.216 45.365 45.100 0.082 0.000 0.627 97 G HN 0.553 nan 8.290 nan 0.000 0.522 98 I N 2.000 122.652 120.570 0.137 0.000 2.354 98 I HA 0.328 4.492 4.170 -0.011 0.000 0.286 98 I C 0.277 176.379 176.117 -0.026 0.000 1.007 98 I CA -0.690 60.682 61.300 0.120 0.000 1.167 98 I CB 1.276 39.426 38.000 0.250 0.000 1.320 98 I HN 0.095 nan 8.210 nan 0.000 0.458 99 E N 7.917 128.005 120.200 -0.187 0.000 2.373 99 E HA 0.120 4.464 4.350 -0.011 0.000 0.267 99 E C -1.962 174.096 176.600 -0.904 0.000 1.032 99 E CA -1.563 54.491 56.400 -0.577 0.000 0.889 99 E CB 0.590 30.049 29.700 -0.402 0.000 0.984 99 E HN 0.358 nan 8.360 nan 0.000 0.425 100 P HA -0.017 nan 4.420 nan 0.000 0.225 100 P C -0.786 176.046 177.300 -0.781 0.000 1.768 100 P CA 0.545 62.646 63.100 -1.664 0.000 0.943 100 P CB -0.510 30.311 31.700 -1.465 0.000 1.936 101 M N -2.747 116.607 119.600 -0.410 0.000 2.520 101 M HA 0.379 4.852 4.480 -0.011 0.000 0.280 101 M C 0.046 176.367 176.300 0.035 0.000 1.232 101 M CA -1.000 54.204 55.300 -0.160 0.000 0.892 101 M CB 1.104 33.648 32.600 -0.093 0.000 1.728 101 M HN -0.277 nan 8.290 nan 0.000 0.475 102 W N 0.766 122.003 121.300 -0.104 0.000 2.325 102 W HA -0.098 4.555 4.660 -0.012 0.000 0.299 102 W C 1.301 177.764 176.519 -0.094 0.000 1.215 102 W CA 1.686 58.893 57.345 -0.229 0.000 1.244 102 W CB -1.220 28.071 29.460 -0.283 0.000 1.140 102 W HN 0.827 nan 8.180 nan 0.000 0.523 103 E N 0.048 120.331 120.200 0.138 0.000 2.333 103 E HA -0.128 4.216 4.350 -0.011 0.000 0.198 103 E C 0.801 177.443 176.600 0.069 0.000 1.007 103 E CA 0.656 57.112 56.400 0.093 0.000 0.845 103 E CB -0.369 29.367 29.700 0.060 0.000 0.766 103 E HN 0.080 nan 8.360 nan 0.000 0.507 104 D N 0.315 120.752 120.400 0.062 0.000 2.455 104 D HA -0.076 4.557 4.640 -0.011 0.000 0.241 104 D C 0.753 177.104 176.300 0.085 0.000 1.138 104 D CA 0.064 54.098 54.000 0.056 0.000 0.877 104 D CB 0.950 41.774 40.800 0.040 0.000 1.187 104 D HN -0.091 nan 8.370 nan 0.000 0.451 105 E N 2.070 122.313 120.200 0.071 0.000 2.097 105 E HA -0.185 4.158 4.350 -0.011 0.000 0.196 105 E C 1.251 177.907 176.600 0.093 0.000 1.000 105 E CA 1.360 57.803 56.400 0.072 0.000 0.804 105 E CB 0.207 29.941 29.700 0.057 0.000 0.740 105 E HN 0.321 nan 8.360 nan 0.000 0.454 106 K N 0.190 120.658 120.400 0.112 0.000 2.525 106 K HA 0.064 4.377 4.320 -0.011 0.000 0.192 106 K C 0.626 177.351 176.600 0.209 0.000 1.029 106 K CA 0.282 56.656 56.287 0.144 0.000 1.029 106 K CB 0.241 32.831 32.500 0.149 0.000 0.814 106 K HN 0.117 nan 8.250 nan 0.000 0.503 107 N N 0.313 119.142 118.700 0.214 0.000 2.445 107 N HA -0.036 4.698 4.740 -0.011 0.000 0.204 107 N C 1.435 177.091 175.510 0.242 0.000 1.098 107 N CA 0.336 53.560 53.050 0.290 0.000 0.859 107 N CB 0.245 38.930 38.487 0.330 0.000 1.249 107 N HN 0.254 nan 8.380 nan 0.000 0.462 108 K N 1.461 121.956 120.400 0.157 0.000 2.113 108 K HA -0.089 4.225 4.320 -0.011 0.000 0.208 108 K C 1.104 177.747 176.600 0.072 0.000 1.047 108 K CA 1.255 57.607 56.287 0.108 0.000 0.928 108 K CB -0.179 32.365 32.500 0.074 0.000 0.716 108 K HN 0.069 nan 8.250 nan 0.000 0.446 109 R N 1.127 121.671 120.500 0.073 0.000 2.334 109 R HA 0.153 4.486 4.340 -0.011 0.000 0.220 109 R C 1.024 177.344 176.300 0.032 0.000 0.917 109 R CA 0.074 56.195 56.100 0.035 0.000 1.073 109 R CB 0.671 30.992 30.300 0.036 0.000 1.056 109 R HN 0.303 nan 8.270 nan 0.000 0.506 110 G N -0.129 108.719 108.800 0.079 0.000 2.531 110 G HA2 0.577 4.530 3.960 -0.011 0.000 0.281 110 G HA3 0.577 4.530 3.960 -0.011 0.000 0.281 110 G C -0.271 174.425 174.900 -0.339 0.000 1.382 110 G CA -0.099 45.016 45.100 0.025 0.000 1.045 110 G HN 0.231 nan 8.290 nan 0.000 0.533 111 G N -1.489 106.979 108.800 -0.554 0.000 2.663 111 G HA2 0.625 4.578 3.960 -0.011 0.000 0.299 111 G HA3 0.625 4.578 3.960 -0.011 0.000 0.299 111 G C -1.337 172.789 174.900 -1.289 0.000 1.372 111 G CA -0.789 43.554 45.100 -1.262 0.000 0.781 111 G HN 0.806 nan 8.290 nan 0.000 0.491 112 R N -1.027 118.567 120.500 -1.511 0.000 2.628 112 R HA 0.416 4.749 4.340 -0.011 0.000 0.288 112 R C -1.915 173.986 176.300 -0.664 0.000 0.980 112 R CA -1.002 54.633 56.100 -0.775 0.000 0.891 112 R CB 1.743 31.776 30.300 -0.445 0.000 1.188 112 R HN 0.523 nan 8.270 nan 0.000 0.450 113 W N 4.464 125.749 121.300 -0.026 0.000 2.357 113 W HA 0.356 5.014 4.660 -0.003 0.000 0.317 113 W C -0.071 176.583 176.519 0.225 0.000 1.101 113 W CA -0.693 56.757 57.345 0.176 0.000 1.380 113 W CB 1.161 30.796 29.460 0.291 0.000 1.266 113 W HN 0.252 nan 8.180 nan 0.000 0.419 114 L N 6.261 127.738 121.223 0.424 0.000 2.275 114 L HA 0.460 4.793 4.340 -0.011 0.000 0.288 114 L C -0.556 176.505 176.870 0.318 0.000 1.046 114 L CA -0.669 54.370 54.840 0.330 0.000 0.805 114 L CB 0.579 42.750 42.059 0.186 0.000 1.193 114 L HN 0.218 nan 8.230 nan 0.000 0.426 115 I N 4.006 124.760 120.570 0.306 0.000 2.362 115 I HA 0.279 4.442 4.170 -0.011 0.000 0.289 115 I C 0.155 176.409 176.117 0.228 0.000 0.994 115 I CA -0.293 61.146 61.300 0.231 0.000 1.158 115 I CB 1.453 39.578 38.000 0.208 0.000 1.315 115 I HN 0.467 nan 8.210 nan 0.000 0.451 116 T N 7.509 122.174 114.554 0.185 0.000 2.795 116 T HA 0.702 5.045 4.350 -0.011 0.000 0.282 116 T C 0.049 174.844 174.700 0.158 0.000 0.980 116 T CA -0.348 61.847 62.100 0.159 0.000 1.012 116 T CB 1.266 70.208 68.868 0.123 0.000 0.936 116 T HN 0.278 nan 8.240 nan 0.000 0.457 117 L N 3.967 125.275 121.223 0.142 0.000 2.354 117 L HA 0.579 4.913 4.340 -0.011 0.000 0.269 117 L C 0.610 177.526 176.870 0.077 0.000 1.005 117 L CA -1.265 53.644 54.840 0.115 0.000 0.819 117 L CB 1.646 43.770 42.059 0.109 0.000 1.311 117 L HN 0.644 nan 8.230 nan 0.000 0.423 118 N N 0.977 119.712 118.700 0.057 0.000 2.413 118 N HA 0.188 4.922 4.740 -0.011 0.000 0.266 118 N C 0.641 176.170 175.510 0.032 0.000 1.238 118 N CA 0.129 53.205 53.050 0.043 0.000 0.972 118 N CB 1.111 39.620 38.487 0.037 0.000 1.210 118 N HN 0.543 nan 8.380 nan 0.000 0.547 119 K N -0.468 119.949 120.400 0.028 0.000 2.063 119 K HA -0.213 4.100 4.320 -0.011 0.000 0.208 119 K C 2.558 179.166 176.600 0.013 0.000 1.048 119 K CA 2.876 59.176 56.287 0.022 0.000 0.928 119 K CB -1.959 30.553 32.500 0.021 0.000 0.713 119 K HN 0.850 nan 8.250 nan 0.000 0.442 120 Q N 0.691 120.498 119.800 0.011 0.000 2.135 120 Q HA -0.247 4.086 4.340 -0.011 0.000 0.204 120 Q C 2.250 178.245 176.000 -0.009 0.000 0.981 120 Q CA 2.054 57.859 55.803 0.003 0.000 0.856 120 Q CB -0.702 28.039 28.738 0.005 0.000 0.902 120 Q HN 0.907 nan 8.270 nan 0.000 0.425 121 Q N -0.757 119.034 119.800 -0.015 0.000 2.291 121 Q HA -0.079 4.254 4.340 -0.011 0.000 0.205 121 Q C 2.232 178.198 176.000 -0.057 0.000 0.970 121 Q CA 0.885 56.657 55.803 -0.052 0.000 0.876 121 Q CB -0.109 28.593 28.738 -0.061 0.000 0.935 121 Q HN 0.731 nan 8.270 nan 0.000 0.455 122 R N 0.970 121.460 120.500 -0.018 0.000 2.133 122 R HA -0.289 4.044 4.340 -0.011 0.000 0.245 122 R C 2.392 178.689 176.300 -0.006 0.000 1.137 122 R CA 2.474 58.573 56.100 -0.002 0.000 0.947 122 R CB -0.208 30.100 30.300 0.013 0.000 0.865 122 R HN 0.211 nan 8.270 nan 0.000 0.437 123 R N 0.052 120.548 120.500 -0.007 0.000 2.200 123 R HA 0.018 4.351 4.340 -0.011 0.000 0.208 123 R C 2.155 178.445 176.300 -0.017 0.000 1.033 123 R CA 1.480 57.579 56.100 -0.002 0.000 1.000 123 R CB -0.776 29.525 30.300 0.002 0.000 0.906 123 R HN 0.708 nan 8.270 nan 0.000 0.462 124 S N -0.778 114.894 115.700 -0.046 0.000 2.475 124 S HA 0.032 4.495 4.470 -0.011 0.000 0.224 124 S C 0.749 175.263 174.600 -0.143 0.000 1.042 124 S CA 0.732 58.891 58.200 -0.068 0.000 0.935 124 S CB 0.411 63.575 63.200 -0.060 0.000 0.801 124 S HN 0.518 nan 8.310 nan 0.000 0.509 125 D N 0.250 120.506 120.400 -0.239 0.000 2.415 125 D HA 0.256 4.890 4.640 -0.011 0.000 0.269 125 D C 1.596 177.632 176.300 -0.440 0.000 1.099 125 D CA -0.044 53.627 54.000 -0.549 0.000 0.865 125 D CB -0.272 39.938 40.800 -0.984 0.000 1.359 125 D HN 0.190 nan 8.370 nan 0.000 0.506 126 L N 2.227 123.353 121.223 -0.162 0.000 1.963 126 L HA -0.215 4.118 4.340 -0.011 0.000 0.220 126 L C 1.421 178.417 176.870 0.210 0.000 1.076 126 L CA 2.093 56.960 54.840 0.046 0.000 0.772 126 L CB -0.501 41.599 42.059 0.068 0.000 0.892 126 L HN -0.105 nan 8.230 nan 0.000 0.435 127 D N -1.173 119.345 120.400 0.197 0.000 2.144 127 D HA -0.207 4.426 4.640 -0.011 0.000 0.199 127 D C 2.265 178.775 176.300 0.349 0.000 0.984 127 D CA 1.271 55.467 54.000 0.327 0.000 0.834 127 D CB -0.182 40.773 40.800 0.257 0.000 0.955 127 D HN 0.375 nan 8.370 nan 0.000 0.465 128 R N 0.028 120.662 120.500 0.222 0.000 2.080 128 R HA -0.094 4.239 4.340 -0.011 0.000 0.236 128 R C 2.498 179.042 176.300 0.408 0.000 1.137 128 R CA 1.165 57.407 56.100 0.237 0.000 0.943 128 R CB -0.348 30.019 30.300 0.111 0.000 0.846 128 R HN 0.178 nan 8.270 nan 0.000 0.431 129 F N -0.926 119.138 119.950 0.191 0.000 2.146 129 F HA -0.258 4.262 4.527 -0.011 0.000 0.298 129 F C 2.422 178.392 175.800 0.282 0.000 1.096 129 F CA 0.199 58.315 58.000 0.193 0.000 1.275 129 F CB -0.377 38.733 39.000 0.184 0.000 1.008 129 F HN 0.345 nan 8.300 nan 0.000 0.480 130 W N 1.351 122.868 121.300 0.362 0.000 2.355 130 W HA -0.264 4.391 4.660 -0.008 0.000 0.309 130 W C 2.167 178.813 176.519 0.211 0.000 1.206 130 W CA 0.979 58.498 57.345 0.289 0.000 1.284 130 W CB -0.433 29.204 29.460 0.295 0.000 1.145 130 W HN 0.047 nan 8.180 nan 0.000 0.502 131 L N 1.905 123.190 121.223 0.103 0.000 2.017 131 L HA -0.225 4.109 4.340 -0.011 0.000 0.208 131 L C 2.382 179.144 176.870 -0.180 0.000 1.073 131 L CA 2.653 57.406 54.840 -0.145 0.000 0.745 131 L CB -1.369 40.697 42.059 0.011 0.000 0.894 131 L HN -0.086 nan 8.230 nan 0.000 0.432 132 E N -0.944 119.251 120.200 -0.007 0.000 2.118 132 E HA -0.182 4.161 4.350 -0.011 0.000 0.195 132 E C 2.027 178.586 176.600 -0.068 0.000 0.992 132 E CA 1.856 58.244 56.400 -0.019 0.000 0.804 132 E CB -0.371 29.365 29.700 0.061 0.000 0.741 132 E HN 0.564 nan 8.360 nan 0.000 0.458 133 T N 0.782 115.320 114.554 -0.027 0.000 2.708 133 T HA -0.122 4.221 4.350 -0.011 0.000 0.266 133 T C 1.874 176.359 174.700 -0.358 0.000 1.037 133 T CA 1.373 63.447 62.100 -0.044 0.000 1.146 133 T CB -0.319 68.581 68.868 0.053 0.000 0.865 133 T HN 0.136 nan 8.240 nan 0.000 0.435 134 L N 0.589 121.446 121.223 -0.611 0.000 2.042 134 L HA -0.097 4.236 4.340 -0.011 0.000 0.210 134 L C 2.509 178.936 176.870 -0.738 0.000 1.076 134 L CA 1.237 55.623 54.840 -0.756 0.000 0.749 134 L CB -0.735 40.850 42.059 -0.790 0.000 0.893 134 L HN 0.280 nan 8.230 nan 0.000 0.432 135 L N -1.302 119.580 121.223 -0.568 0.000 2.141 135 L HA -0.217 4.116 4.340 -0.011 0.000 0.209 135 L C 2.648 179.271 176.870 -0.412 0.000 1.094 135 L CA 0.872 55.414 54.840 -0.497 0.000 0.763 135 L CB -0.720 41.163 42.059 -0.294 0.000 0.908 135 L HN 0.401 nan 8.230 nan 0.000 0.437 136 C N -0.249 118.840 119.300 -0.352 0.000 2.432 136 C HA -0.071 4.382 4.460 -0.011 0.000 0.280 136 C C 2.709 177.491 174.990 -0.348 0.000 1.353 136 C CA 0.318 59.106 59.018 -0.384 0.000 1.766 136 C CB -0.653 26.902 27.740 -0.308 0.000 1.924 136 C HN 0.418 nan 8.230 nan 0.000 0.509 137 L N 1.215 122.206 121.223 -0.385 0.000 2.034 137 L HA -0.016 4.317 4.340 -0.011 0.000 0.203 137 L C 2.550 179.105 176.870 -0.524 0.000 1.074 137 L CA 1.653 56.232 54.840 -0.436 0.000 0.748 137 L CB -0.959 40.587 42.059 -0.855 0.000 0.905 137 L HN 0.382 nan 8.230 nan 0.000 0.439 138 I N -1.895 118.182 120.570 -0.820 0.000 2.493 138 I HA -0.043 4.121 4.170 -0.011 0.000 0.254 138 I C 2.052 178.046 176.117 -0.205 0.000 1.160 138 I CA 1.540 62.497 61.300 -0.571 0.000 1.445 138 I CB -0.803 36.742 38.000 -0.758 0.000 1.086 138 I HN 0.142 nan 8.210 nan 0.000 0.433 139 G N 0.309 108.955 108.800 -0.258 0.000 2.880 139 G HA2 0.010 3.963 3.960 -0.011 0.000 0.209 139 G HA3 0.010 3.963 3.960 -0.011 0.000 0.209 139 G C 0.442 175.286 174.900 -0.093 0.000 1.157 139 G CA -0.019 44.987 45.100 -0.157 0.000 0.779 139 G HN 0.488 nan 8.290 nan 0.000 0.539 140 E N 0.035 120.202 120.200 -0.055 0.000 2.320 140 E HA -0.170 4.174 4.350 -0.011 0.000 0.234 140 E C 1.304 177.845 176.600 -0.097 0.000 1.183 140 E CA 0.769 57.178 56.400 0.015 0.000 0.713 140 E CB -2.097 27.643 29.700 0.066 0.000 1.226 140 E HN 0.405 nan 8.360 nan 0.000 0.382 141 S N -1.284 114.218 115.700 -0.329 0.000 2.447 141 S HA -0.068 4.395 4.470 -0.011 0.000 0.233 141 S C 1.142 175.485 174.600 -0.428 0.000 1.006 141 S CA 0.754 58.674 58.200 -0.467 0.000 0.957 141 S CB -0.168 62.620 63.200 -0.686 0.000 0.773 141 S HN 0.370 nan 8.310 nan 0.000 0.507 142 F N 1.866 121.885 119.950 0.114 0.000 2.693 142 F HA 0.171 4.695 4.527 -0.005 0.000 0.303 142 F C 0.915 176.872 175.800 0.262 0.000 1.143 142 F CA -0.511 57.642 58.000 0.254 0.000 1.389 142 F CB -0.686 38.462 39.000 0.246 0.000 1.060 142 F HN -0.061 nan 8.300 nan 0.000 0.535 143 D N 0.802 121.321 120.400 0.200 0.000 3.608 143 D HA -0.328 4.305 4.640 -0.011 0.000 0.152 143 D C 0.953 177.248 176.300 -0.009 0.000 0.971 143 D CA 2.078 56.120 54.000 0.069 0.000 1.072 143 D CB -0.915 39.904 40.800 0.030 0.000 0.507 143 D HN 0.370 nan 8.370 nan 0.000 0.520 144 D N -0.536 119.746 120.400 -0.197 0.000 2.392 144 D HA -0.076 4.557 4.640 -0.011 0.000 0.228 144 D C 1.111 177.144 176.300 -0.444 0.000 1.003 144 D CA 0.912 54.703 54.000 -0.349 0.000 0.917 144 D CB -0.623 39.880 40.800 -0.496 0.000 0.890 144 D HN 0.579 nan 8.370 nan 0.000 0.532 145 Y N -0.735 119.582 120.300 0.028 0.000 2.500 145 Y HA 0.292 4.834 4.550 -0.014 0.000 0.246 145 Y C 2.070 178.052 175.900 0.137 0.000 1.146 145 Y CA -0.435 57.702 58.100 0.061 0.000 1.230 145 Y CB 0.673 39.167 38.460 0.056 0.000 1.214 145 Y HN -0.121 nan 8.280 nan 0.000 0.526 146 S N 0.274 116.150 115.700 0.293 0.000 2.419 146 S HA -0.176 4.287 4.470 -0.011 0.000 0.233 146 S C 1.440 176.168 174.600 0.214 0.000 1.016 146 S CA 1.455 59.850 58.200 0.325 0.000 0.974 146 S CB -0.192 63.171 63.200 0.272 0.000 0.786 146 S HN 0.469 nan 8.310 nan 0.000 0.492 147 D N 1.155 121.641 120.400 0.143 0.000 2.218 147 D HA -0.080 4.553 4.640 -0.011 0.000 0.204 147 D C 1.130 177.493 176.300 0.104 0.000 0.976 147 D CA 0.926 54.983 54.000 0.095 0.000 0.853 147 D CB -0.391 40.444 40.800 0.058 0.000 0.939 147 D HN 0.405 nan 8.370 nan 0.000 0.481 148 D N -0.461 120.017 120.400 0.131 0.000 2.347 148 D HA -0.016 4.617 4.640 -0.011 0.000 0.215 148 D C 0.186 176.551 176.300 0.108 0.000 0.976 148 D CA 0.131 54.197 54.000 0.110 0.000 0.884 148 D CB 0.544 41.403 40.800 0.098 0.000 0.915 148 D HN -0.027 nan 8.370 nan 0.000 0.526 149 V N 0.569 120.554 119.914 0.119 0.000 2.555 149 V HA -0.014 4.100 4.120 -0.011 0.000 0.286 149 V C 1.031 177.210 176.094 0.142 0.000 1.044 149 V CA -0.268 62.107 62.300 0.125 0.000 1.026 149 V CB 1.512 33.450 31.823 0.193 0.000 0.981 149 V HN 0.326 nan 8.190 nan 0.000 0.480 150 C N 2.896 122.285 119.300 0.149 0.000 2.406 150 C HA 0.668 5.121 4.460 -0.011 0.000 0.343 150 C C 1.255 176.166 174.990 -0.132 0.000 1.397 150 C CA 0.536 59.649 59.018 0.158 0.000 2.069 150 C CB -0.154 27.829 27.740 0.405 0.000 2.374 150 C HN 1.091 nan 8.230 nan 0.000 0.545 151 G N -0.560 107.937 108.800 -0.505 0.000 2.435 151 G HA2 0.623 4.577 3.960 -0.011 0.000 0.296 151 G HA3 0.623 4.577 3.960 -0.011 0.000 0.296 151 G C -2.199 172.280 174.900 -0.702 0.000 1.240 151 G CA 0.407 44.846 45.100 -1.103 0.000 0.872 151 G HN 0.739 nan 8.290 nan 0.000 0.480 152 A N -1.444 121.020 122.820 -0.593 0.000 2.572 152 A HA 0.864 5.177 4.320 -0.011 0.000 0.295 152 A C -1.441 176.310 177.584 0.278 0.000 1.072 152 A CA -0.499 51.521 52.037 -0.029 0.000 0.691 152 A CB 1.923 20.955 19.000 0.053 0.000 1.291 152 A HN 1.696 nan 8.150 nan 0.000 0.404 153 V N 0.572 120.717 119.914 0.384 0.000 2.760 153 V HA 0.720 4.833 4.120 -0.011 0.000 0.309 153 V C -0.855 175.379 176.094 0.234 0.000 1.077 153 V CA -0.669 61.806 62.300 0.292 0.000 0.910 153 V CB 1.706 33.616 31.823 0.144 0.000 1.008 153 V HN 1.188 nan 8.190 nan 0.000 0.424 154 V N 4.394 124.218 119.914 -0.149 0.000 2.409 154 V HA 0.584 4.697 4.120 -0.011 0.000 0.290 154 V C -0.710 175.308 176.094 -0.126 0.000 1.017 154 V CA -0.360 61.804 62.300 -0.225 0.000 0.841 154 V CB 1.684 33.030 31.823 -0.795 0.000 1.003 154 V HN 1.028 nan 8.190 nan 0.000 0.426 155 N N 4.825 123.524 118.700 -0.003 0.000 2.419 155 N HA 0.563 5.296 4.740 -0.011 0.000 0.277 155 N C -0.904 174.608 175.510 0.003 0.000 1.006 155 N CA -0.540 52.507 53.050 -0.005 0.000 0.923 155 N CB 2.180 40.688 38.487 0.034 0.000 1.140 155 N HN 0.450 nan 8.380 nan 0.000 0.488 156 V N 3.481 123.385 119.914 -0.016 0.000 2.318 156 V HA 0.391 4.504 4.120 -0.011 0.000 0.271 156 V C 0.017 176.121 176.094 0.016 0.000 1.030 156 V CA -0.390 61.911 62.300 0.001 0.000 0.844 156 V CB -0.294 31.521 31.823 -0.013 0.000 1.015 156 V HN 0.615 nan 8.190 nan 0.000 0.460 157 R N 2.998 123.516 120.500 0.029 0.000 2.750 157 R HA 0.633 4.967 4.340 -0.011 0.000 0.281 157 R C 0.903 177.224 176.300 0.034 0.000 0.972 157 R CA -0.324 55.797 56.100 0.034 0.000 0.912 157 R CB 2.058 32.382 30.300 0.040 0.000 1.187 157 R HN 0.566 nan 8.270 nan 0.000 0.464 158 A N 1.761 124.600 122.820 0.032 0.000 1.969 158 A HA -0.138 4.176 4.320 -0.011 0.000 0.218 158 A C 1.849 179.451 177.584 0.030 0.000 1.169 158 A CA 2.155 54.209 52.037 0.029 0.000 0.635 158 A CB -0.374 18.641 19.000 0.026 0.000 0.810 158 A HN 0.683 nan 8.150 nan 0.000 0.445 159 K N -0.188 120.232 120.400 0.033 0.000 2.522 159 K HA 0.434 4.747 4.320 -0.011 0.000 0.194 159 K C 0.744 177.368 176.600 0.040 0.000 1.026 159 K CA 0.884 57.191 56.287 0.034 0.000 1.119 159 K CB -1.328 31.192 32.500 0.034 0.000 0.856 159 K HN 2.021 nan 8.250 nan 0.000 0.513 160 G N 1.213 110.039 108.800 0.044 0.000 3.162 160 G HA2 0.082 4.035 3.960 -0.011 0.000 0.599 160 G HA3 0.082 4.035 3.960 -0.011 0.000 0.599 160 G C -1.406 173.532 174.900 0.064 0.000 1.335 160 G CA -0.563 44.568 45.100 0.053 0.000 1.091 160 G HN 0.203 nan 8.290 nan 0.000 0.570 161 D N 1.060 121.500 120.400 0.067 0.000 2.361 161 D HA 0.478 5.111 4.640 -0.011 0.000 0.239 161 D C 0.596 176.964 176.300 0.114 0.000 1.200 161 D CA 0.514 54.561 54.000 0.079 0.000 0.915 161 D CB 1.052 41.896 40.800 0.074 0.000 1.170 161 D HN 0.477 nan 8.370 nan 0.000 0.444 162 K N 0.462 120.940 120.400 0.130 0.000 2.498 162 K HA 0.579 4.893 4.320 -0.011 0.000 0.254 162 K C -0.864 175.874 176.600 0.230 0.000 0.933 162 K CA -0.575 55.821 56.287 0.182 0.000 0.806 162 K CB 2.082 34.684 32.500 0.170 0.000 1.301 162 K HN 0.271 nan 8.250 nan 0.000 0.432 163 I N 1.805 122.568 120.570 0.322 0.000 2.533 163 I HA 0.656 4.820 4.170 -0.011 0.000 0.290 163 I C -1.029 175.380 176.117 0.487 0.000 1.056 163 I CA -0.691 60.874 61.300 0.441 0.000 1.057 163 I CB 2.138 40.468 38.000 0.550 0.000 1.240 163 I HN 0.723 nan 8.210 nan 0.000 0.423 164 A N 6.595 129.734 122.820 0.532 0.000 2.574 164 A HA 0.799 5.112 4.320 -0.011 0.000 0.297 164 A C -1.294 176.587 177.584 0.496 0.000 1.062 164 A CA -0.445 51.920 52.037 0.546 0.000 0.686 164 A CB 1.479 20.809 19.000 0.550 0.000 1.285 164 A HN 0.613 nan 8.150 nan 0.000 0.403 165 I N 1.579 122.380 120.570 0.384 0.000 2.339 165 I HA 0.303 4.466 4.170 -0.011 0.000 0.290 165 I C -1.013 175.365 176.117 0.435 0.000 0.994 165 I CA -0.340 61.086 61.300 0.209 0.000 1.191 165 I CB 1.172 39.064 38.000 -0.180 0.000 1.343 165 I HN 0.634 nan 8.210 nan 0.000 0.458 166 W N 5.260 126.605 121.300 0.076 0.000 2.351 166 W HA 0.437 5.089 4.660 -0.013 0.000 0.311 166 W C 0.547 177.144 176.519 0.130 0.000 1.168 166 W CA -0.764 56.690 57.345 0.182 0.000 1.200 166 W CB 1.329 31.012 29.460 0.372 0.000 1.221 166 W HN 0.376 nan 8.180 nan 0.000 0.519 167 T N -2.099 112.649 114.554 0.322 0.000 2.932 167 T HA 0.390 4.733 4.350 -0.011 0.000 0.289 167 T C 1.041 175.874 174.700 0.222 0.000 1.039 167 T CA -0.224 62.009 62.100 0.222 0.000 1.024 167 T CB 1.699 70.656 68.868 0.149 0.000 1.090 167 T HN 0.414 nan 8.240 nan 0.000 0.496 168 T N -1.305 113.353 114.554 0.174 0.000 2.857 168 T HA 0.085 4.428 4.350 -0.011 0.000 0.266 168 T C 0.466 175.233 174.700 0.111 0.000 1.048 168 T CA 0.720 62.916 62.100 0.159 0.000 1.139 168 T CB -0.151 68.793 68.868 0.127 0.000 0.874 168 T HN 0.640 nan 8.240 nan 0.000 0.455 169 E N 0.565 120.809 120.200 0.073 0.000 2.265 169 E HA 0.281 4.624 4.350 -0.011 0.000 0.262 169 E C 0.578 177.184 176.600 0.010 0.000 0.889 169 E CA -0.435 55.989 56.400 0.041 0.000 0.789 169 E CB 1.678 31.395 29.700 0.029 0.000 1.221 169 E HN 0.456 nan 8.360 nan 0.000 0.414 170 C N 1.706 121.030 119.300 0.039 0.000 2.449 170 C HA 0.100 4.553 4.460 -0.011 0.000 0.283 170 C C 1.754 176.765 174.990 0.035 0.000 1.453 170 C CA -0.122 58.933 59.018 0.063 0.000 1.779 170 C CB -0.401 27.451 27.740 0.187 0.000 1.779 170 C HN 0.580 nan 8.230 nan 0.000 0.546 171 E N 1.701 121.912 120.200 0.018 0.000 2.299 171 E HA 0.044 4.388 4.350 -0.011 0.000 0.193 171 E C 0.341 176.944 176.600 0.007 0.000 0.998 171 E CA 0.401 56.817 56.400 0.027 0.000 0.851 171 E CB -0.241 29.468 29.700 0.015 0.000 0.795 171 E HN 0.632 nan 8.360 nan 0.000 0.492 172 N N 1.455 120.130 118.700 -0.042 0.000 2.739 172 N HA 0.053 4.786 4.740 -0.011 0.000 0.266 172 N C 0.497 175.909 175.510 -0.163 0.000 1.168 172 N CA 0.070 53.081 53.050 -0.065 0.000 1.055 172 N CB 0.510 38.971 38.487 -0.043 0.000 1.393 172 N HN 0.127 nan 8.380 nan 0.000 0.514 173 R N 0.650 121.088 120.500 -0.104 0.000 2.096 173 R HA -0.145 4.189 4.340 -0.011 0.000 0.240 173 R C 0.619 176.759 176.300 -0.267 0.000 1.139 173 R CA 1.314 57.314 56.100 -0.167 0.000 0.952 173 R CB 0.074 30.407 30.300 0.055 0.000 0.854 173 R HN 0.396 nan 8.270 nan 0.000 0.436 174 D N 0.315 120.592 120.400 -0.205 0.000 2.123 174 D HA -0.160 4.473 4.640 -0.011 0.000 0.196 174 D C 1.787 177.648 176.300 -0.731 0.000 0.992 174 D CA 1.627 55.437 54.000 -0.317 0.000 0.833 174 D CB -0.234 40.481 40.800 -0.141 0.000 0.954 174 D HN 0.285 nan 8.370 nan 0.000 0.455 175 A N 0.639 123.053 122.820 -0.677 0.000 1.855 175 A HA -0.103 4.211 4.320 -0.011 0.000 0.215 175 A C 2.585 179.908 177.584 -0.435 0.000 1.191 175 A CA 1.188 52.798 52.037 -0.711 0.000 0.613 175 A CB -0.833 18.050 19.000 -0.194 0.000 0.829 175 A HN 0.125 nan 8.150 nan 0.000 0.442 176 V N 0.023 119.672 119.914 -0.442 0.000 2.332 176 V HA -0.262 3.851 4.120 -0.011 0.000 0.248 176 V C 2.749 178.667 176.094 -0.293 0.000 1.055 176 V CA 2.559 64.545 62.300 -0.524 0.000 1.038 176 V CB -1.300 29.828 31.823 -1.158 0.000 0.651 176 V HN 0.622 nan 8.190 nan 0.000 0.450 177 T N -1.428 112.891 114.554 -0.392 0.000 2.701 177 T HA -0.223 4.120 4.350 -0.011 0.000 0.263 177 T C 1.901 176.513 174.700 -0.147 0.000 1.040 177 T CA 1.720 63.691 62.100 -0.215 0.000 1.147 177 T CB -0.434 68.327 68.868 -0.179 0.000 0.865 177 T HN 0.602 nan 8.240 nan 0.000 0.426 178 H N 0.815 119.723 119.070 -0.270 0.000 2.352 178 H HA -0.020 4.529 4.556 -0.013 0.000 0.299 178 H C 2.270 177.555 175.328 -0.072 0.000 1.097 178 H CA 1.422 57.379 56.048 -0.152 0.000 1.311 178 H CB -0.301 29.348 29.762 -0.188 0.000 1.377 178 H HN 0.333 nan 8.280 nan 0.000 0.504 179 I N 0.147 120.647 120.570 -0.117 0.000 2.179 179 I HA -0.194 3.970 4.170 -0.011 0.000 0.242 179 I C 2.983 178.880 176.117 -0.367 0.000 1.088 179 I CA 1.114 62.247 61.300 -0.278 0.000 1.357 179 I CB -0.645 37.106 38.000 -0.415 0.000 1.051 179 I HN 0.289 nan 8.210 nan 0.000 0.409 180 G N 0.704 109.161 108.800 -0.571 0.000 2.446 180 G HA2 -0.247 3.707 3.960 -0.011 0.000 0.217 180 G HA3 -0.247 3.707 3.960 -0.011 0.000 0.217 180 G C 1.827 176.303 174.900 -0.707 0.000 1.168 180 G CA 0.584 44.844 45.100 -1.399 0.000 0.771 180 G HN 0.273 nan 8.290 nan 0.000 0.551 181 R N -0.385 119.859 120.500 -0.426 0.000 2.070 181 R HA -0.038 4.295 4.340 -0.011 0.000 0.233 181 R C 2.742 178.915 176.300 -0.212 0.000 1.137 181 R CA 1.371 57.301 56.100 -0.282 0.000 0.945 181 R CB -0.724 29.448 30.300 -0.212 0.000 0.845 181 R HN 0.301 nan 8.270 nan 0.000 0.430 182 V N 0.317 120.116 119.914 -0.191 0.000 2.343 182 V HA -0.270 3.844 4.120 -0.011 0.000 0.247 182 V C 2.024 178.153 176.094 0.059 0.000 1.051 182 V CA 1.662 63.913 62.300 -0.081 0.000 1.036 182 V CB -0.658 31.133 31.823 -0.053 0.000 0.654 182 V HN 0.314 nan 8.190 nan 0.000 0.451 183 Y N 1.350 121.643 120.300 -0.011 0.000 2.145 183 Y HA -0.221 4.320 4.550 -0.014 0.000 0.286 183 Y C 2.599 178.409 175.900 -0.150 0.000 1.145 183 Y CA 2.051 60.147 58.100 -0.008 0.000 1.148 183 Y CB -0.480 37.964 38.460 -0.028 0.000 0.981 183 Y HN 0.199 nan 8.280 nan 0.000 0.507 184 K N 0.404 120.653 120.400 -0.251 0.000 2.063 184 K HA -0.270 4.044 4.320 -0.011 0.000 0.208 184 K C 2.255 178.703 176.600 -0.253 0.000 1.048 184 K CA 1.896 57.976 56.287 -0.344 0.000 0.928 184 K CB -0.361 31.965 32.500 -0.290 0.000 0.713 184 K HN 0.523 nan 8.250 nan 0.000 0.442 185 E N 0.171 120.268 120.200 -0.172 0.000 2.058 185 E HA -0.226 4.117 4.350 -0.011 0.000 0.194 185 E C 1.960 178.483 176.600 -0.128 0.000 0.997 185 E CA 0.981 57.304 56.400 -0.129 0.000 0.801 185 E CB 0.103 29.742 29.700 -0.102 0.000 0.746 185 E HN 0.173 nan 8.360 nan 0.000 0.450 186 R N 0.209 120.640 120.500 -0.116 0.000 2.152 186 R HA -0.050 4.283 4.340 -0.011 0.000 0.232 186 R C 2.286 178.486 176.300 -0.166 0.000 1.117 186 R CA 0.678 56.716 56.100 -0.102 0.000 0.981 186 R CB -0.426 29.852 30.300 -0.037 0.000 0.870 186 R HN 0.380 nan 8.270 nan 0.000 0.451 187 L N -0.680 120.355 121.223 -0.313 0.000 2.558 187 L HA 0.155 4.488 4.340 -0.011 0.000 0.225 187 L C 1.105 177.779 176.870 -0.327 0.000 1.128 187 L CA 0.582 55.119 54.840 -0.505 0.000 0.868 187 L CB -0.269 41.249 42.059 -0.902 0.000 1.006 187 L HN 0.314 nan 8.230 nan 0.000 0.454 188 G N 1.076 109.758 108.800 -0.196 0.000 2.153 188 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.252 188 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.252 188 G C 0.242 175.090 174.900 -0.088 0.000 0.994 188 G CA -0.161 44.880 45.100 -0.098 0.000 0.698 188 G HN 0.253 nan 8.290 nan 0.000 0.521 189 L N 2.152 123.282 121.223 -0.155 0.000 2.410 189 L HA 0.271 4.604 4.340 -0.011 0.000 0.273 189 L C -0.814 176.014 176.870 -0.069 0.000 1.144 189 L CA -1.592 53.184 54.840 -0.106 0.000 0.863 189 L CB 0.384 42.345 42.059 -0.163 0.000 1.140 189 L HN 0.076 nan 8.230 nan 0.000 0.463 190 P HA 0.106 nan 4.420 nan 0.000 0.270 190 P C -2.306 174.979 177.300 -0.025 0.000 1.223 190 P CA -1.353 61.735 63.100 -0.021 0.000 0.785 190 P CB 0.278 31.978 31.700 -0.001 0.000 0.923 191 P HA -0.186 nan 4.420 nan 0.000 0.217 191 P C 1.471 178.767 177.300 -0.007 0.000 1.148 191 P CA 2.114 65.203 63.100 -0.019 0.000 0.828 191 P CB -0.206 31.486 31.700 -0.014 0.000 0.783 192 K N 0.330 120.730 120.400 0.000 0.000 2.283 192 K HA -0.061 4.252 4.320 -0.011 0.000 0.202 192 K C 0.969 177.578 176.600 0.015 0.000 1.048 192 K CA 0.702 56.995 56.287 0.009 0.000 0.948 192 K CB -0.840 31.667 32.500 0.012 0.000 0.742 192 K HN 0.248 nan 8.250 nan 0.000 0.458 193 I N 0.436 121.013 120.570 0.012 0.000 2.331 193 I HA 0.313 4.476 4.170 -0.011 0.000 0.292 193 I C -0.280 175.849 176.117 0.019 0.000 0.998 193 I CA -1.445 59.868 61.300 0.022 0.000 1.267 193 I CB 1.692 39.709 38.000 0.028 0.000 1.386 193 I HN -0.145 nan 8.210 nan 0.000 0.476 194 V N 5.906 125.844 119.914 0.040 0.000 2.483 194 V HA 0.672 4.785 4.120 -0.011 0.000 0.295 194 V C 0.023 176.173 176.094 0.092 0.000 1.035 194 V CA -0.686 61.648 62.300 0.058 0.000 0.896 194 V CB 1.349 33.215 31.823 0.072 0.000 0.986 194 V HN 0.846 nan 8.190 nan 0.000 0.447 195 I N 1.596 122.240 120.570 0.123 0.000 2.648 195 I HA 1.001 5.165 4.170 -0.011 0.000 0.304 195 I C 0.310 176.680 176.117 0.422 0.000 1.009 195 I CA -0.656 60.772 61.300 0.214 0.000 1.114 195 I CB 1.992 40.087 38.000 0.159 0.000 1.293 195 I HN 0.812 nan 8.210 nan 0.000 0.449 196 G N 3.052 112.106 108.800 0.423 0.000 2.453 196 G HA2 0.496 4.450 3.960 -0.011 0.000 0.323 196 G HA3 0.496 4.450 3.960 -0.011 0.000 0.323 196 G C -2.115 172.903 174.900 0.197 0.000 1.198 196 G CA -0.595 44.735 45.100 0.385 0.000 0.959 196 G HN 0.699 nan 8.290 nan 0.000 0.482 197 Y N 0.813 120.845 120.300 -0.446 0.000 2.331 197 Y HA 0.529 5.072 4.550 -0.012 0.000 0.338 197 Y C 0.164 175.797 175.900 -0.445 0.000 0.976 197 Y CA -0.609 56.917 58.100 -0.956 0.000 1.137 197 Y CB 1.264 38.644 38.460 -1.801 0.000 1.172 197 Y HN 0.474 nan 8.280 nan 0.000 0.478 198 Q N 3.882 123.197 119.800 -0.807 0.000 2.353 198 Q HA 0.446 4.779 4.340 -0.011 0.000 0.268 198 Q C -0.755 174.765 176.000 -0.801 0.000 1.045 198 Q CA -1.235 54.236 55.803 -0.553 0.000 0.811 198 Q CB 2.037 30.548 28.738 -0.378 0.000 1.305 198 Q HN 0.772 nan 8.270 nan 0.000 0.447 199 S N 0.603 115.993 115.700 -0.517 0.000 2.584 199 S HA 0.163 4.627 4.470 -0.011 0.000 0.273 199 S C 0.575 174.806 174.600 -0.614 0.000 1.311 199 S CA -0.542 57.332 58.200 -0.544 0.000 1.034 199 S CB 0.588 63.626 63.200 -0.269 0.000 0.939 199 S HN 0.617 nan 8.310 nan 0.000 0.513 200 H N 2.064 120.818 119.070 -0.527 0.000 2.457 200 H HA 0.019 4.568 4.556 -0.011 0.000 0.294 200 H C 2.343 177.212 175.328 -0.765 0.000 1.064 200 H CA 1.479 57.067 56.048 -0.766 0.000 1.330 200 H CB -0.885 28.420 29.762 -0.761 0.000 1.395 200 H HN 0.825 nan 8.280 nan 0.000 0.541 201 A N 1.180 123.769 122.820 -0.385 0.000 1.933 201 A HA -0.168 4.145 4.320 -0.011 0.000 0.218 201 A C 1.949 179.328 177.584 -0.342 0.000 1.175 201 A CA 1.872 53.712 52.037 -0.328 0.000 0.628 201 A CB -0.157 18.720 19.000 -0.205 0.000 0.814 201 A HN 0.239 nan 8.150 nan 0.000 0.444 202 D N -0.787 119.417 120.400 -0.327 0.000 2.162 202 D HA -0.047 4.587 4.640 -0.011 0.000 0.203 202 D C 2.059 178.166 176.300 -0.321 0.000 0.967 202 D CA 1.721 55.556 54.000 -0.275 0.000 0.840 202 D CB -0.612 40.048 40.800 -0.232 0.000 0.972 202 D HN 0.405 nan 8.370 nan 0.000 0.482 203 T N 0.602 114.902 114.554 -0.425 0.000 2.746 203 T HA -0.103 4.240 4.350 -0.011 0.000 0.267 203 T C 2.017 176.373 174.700 -0.573 0.000 1.039 203 T CA 1.369 63.207 62.100 -0.436 0.000 1.142 203 T CB -0.315 68.275 68.868 -0.462 0.000 0.866 203 T HN 0.171 nan 8.240 nan 0.000 0.444 204 A N 1.645 123.920 122.820 -0.907 0.000 2.070 204 A HA 0.011 4.324 4.320 -0.011 0.000 0.220 204 A C 1.789 179.154 177.584 -0.366 0.000 1.159 204 A CA 1.433 52.926 52.037 -0.907 0.000 0.656 204 A CB -0.962 17.508 19.000 -0.884 0.000 0.800 204 A HN 0.638 nan 8.150 nan 0.000 0.453 213 N N 0.633 119.290 118.700 -0.071 0.000 2.361 213 N HA 0.330 5.063 4.740 -0.011 0.000 0.302 213 N C -0.077 175.378 175.510 -0.092 0.000 1.074 213 N CA -0.797 52.215 53.050 -0.064 0.000 0.850 213 N CB 1.729 40.216 38.487 -0.000 0.000 1.228 213 N HN 0.467 nan 8.380 nan 0.000 0.491 214 R N 0.543 120.996 120.500 -0.078 0.000 2.189 214 R HA 0.294 4.628 4.340 -0.011 0.000 0.203 214 R C -0.282 175.695 176.300 -0.537 0.000 1.012 214 R CA 0.598 56.548 56.100 -0.251 0.000 1.015 214 R CB 0.006 30.247 30.300 -0.098 0.000 0.938 214 R HN 0.466 nan 8.270 nan 0.000 0.472 215 F N -0.899 119.020 119.950 -0.052 0.000 2.631 215 F HA 0.403 4.925 4.527 -0.010 0.000 0.308 215 F C -0.407 175.497 175.800 0.173 0.000 1.097 215 F CA -1.493 56.521 58.000 0.023 0.000 0.952 215 F CB 1.843 40.830 39.000 -0.022 0.000 1.307 215 F HN -0.327 nan 8.300 nan 0.000 0.450 216 V N -0.166 120.034 119.914 0.476 0.000 2.841 216 V HA 0.958 5.071 4.120 -0.011 0.000 0.310 216 V C -1.331 174.984 176.094 0.368 0.000 1.090 216 V CA -0.765 61.796 62.300 0.436 0.000 0.930 216 V CB 1.220 33.176 31.823 0.223 0.000 1.014 216 V HN 0.634 nan 8.190 nan 0.000 0.425 217 V N 0.000 120.060 119.914 0.243 0.000 2.409 217 V HA 0.000 4.113 4.120 -0.011 0.000 0.244 217 V CA 0.000 62.311 62.300 0.019 0.000 1.235 217 V CB 0.000 31.657 31.823 -0.276 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556