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 1e59_1_A DATA FIRST_RESID 2 DATA SEQUENCE VTKLVLVRHG ESQWNKENRF TGWYDVDLSE KGVSEAKAAG KLLKEEGYSF DATA SEQUENCE DFAYTSVLKR AIHTLWNVLD ELDQAWLPVE KSWKLNERHY GALQGLNKAE DATA SEQUENCE TAEKYGDEQV KQWRRGFAVT PPELTKDDER YPGHDPRYAK LSEKELPLTE DATA SEQUENCE SLALTIDRVI PYWNETILPR MKSGERVIIA AHGNSLRALV KYLDNMSEEE DATA SEQUENCE ILELNIPTGV PLVYEFDENF KPLKRYYLGN ADEIAAKAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.115 176.094 0.034 0.000 1.182 2 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 2 V CB 0.000 31.842 31.823 0.031 0.000 1.184 3 T N 5.053 119.633 114.554 0.044 0.000 2.837 3 T HA 0.514 4.867 4.350 0.004 0.000 0.285 3 T C -0.299 174.576 174.700 0.291 0.000 0.984 3 T CA -0.566 61.616 62.100 0.137 0.000 1.049 3 T CB 1.305 70.230 68.868 0.094 0.000 0.947 3 T HN 0.525 nan 8.240 nan 0.000 0.472 4 K N 1.940 122.520 120.400 0.298 0.000 2.164 4 K HA 0.630 4.952 4.320 0.004 0.000 0.258 4 K C -1.068 175.794 176.600 0.436 0.000 0.951 4 K CA -0.926 55.585 56.287 0.374 0.000 0.844 4 K CB 1.808 34.508 32.500 0.333 0.000 1.099 4 K HN 0.279 nan 8.250 nan 0.000 0.435 5 L N 2.376 123.898 121.223 0.499 0.000 2.365 5 L HA 0.471 4.813 4.340 0.004 0.000 0.273 5 L C -1.420 175.674 176.870 0.373 0.000 1.000 5 L CA -0.658 54.460 54.840 0.463 0.000 0.819 5 L CB 2.011 44.409 42.059 0.564 0.000 1.284 5 L HN 0.329 nan 8.230 nan 0.000 0.418 6 V N 5.886 125.983 119.914 0.306 0.000 2.495 6 V HA 0.504 4.626 4.120 0.004 0.000 0.298 6 V C -0.195 175.949 176.094 0.083 0.000 1.031 6 V CA -0.555 61.847 62.300 0.171 0.000 0.871 6 V CB 1.609 33.544 31.823 0.187 0.000 0.988 6 V HN 0.635 nan 8.190 nan 0.000 0.432 7 L N 5.070 126.341 121.223 0.080 0.000 2.325 7 L HA 0.811 5.153 4.340 0.004 0.000 0.278 7 L C -0.861 176.022 176.870 0.021 0.000 1.023 7 L CA -0.858 54.012 54.840 0.051 0.000 0.811 7 L CB 1.997 44.105 42.059 0.082 0.000 1.249 7 L HN 0.341 nan 8.230 nan 0.000 0.431 8 V N 2.409 122.317 119.914 -0.011 0.000 2.668 8 V HA 0.399 4.521 4.120 0.004 0.000 0.304 8 V C -0.270 175.797 176.094 -0.046 0.000 1.071 8 V CA -0.677 61.610 62.300 -0.022 0.000 0.894 8 V CB 2.105 33.904 31.823 -0.039 0.000 1.008 8 V HN 0.728 nan 8.190 nan 0.000 0.425 9 R N 2.721 123.187 120.500 -0.056 0.000 2.357 9 R HA 0.408 4.750 4.340 0.004 0.000 0.296 9 R C 0.191 176.404 176.300 -0.144 0.000 1.052 9 R CA -0.518 55.502 56.100 -0.133 0.000 0.988 9 R CB 0.698 30.914 30.300 -0.140 0.000 1.025 9 R HN 1.009 nan 8.270 nan 0.000 0.469 10 H N 1.372 120.375 119.070 -0.111 0.000 2.822 10 H HA 0.312 4.870 4.556 0.004 0.000 0.373 10 H C 0.470 175.780 175.328 -0.031 0.000 1.223 10 H CA -0.028 55.968 56.048 -0.086 0.000 1.436 10 H CB 0.457 30.139 29.762 -0.135 0.000 1.439 10 H HN 0.692 nan 8.280 nan 0.000 0.618 11 G N -0.218 108.686 108.800 0.173 0.000 2.543 11 G HA2 0.137 4.099 3.960 0.004 0.000 0.267 11 G HA3 0.137 4.099 3.960 0.004 0.000 0.267 11 G C -0.621 174.414 174.900 0.225 0.000 1.406 11 G CA -0.749 44.428 45.100 0.128 0.000 1.048 11 G HN 0.893 nan 8.290 nan 0.000 0.548 12 E N -0.229 120.051 120.200 0.133 0.000 2.465 12 E HA 0.200 4.552 4.350 0.004 0.000 0.260 12 E C 0.523 177.207 176.600 0.139 0.000 0.980 12 E CA -0.027 56.452 56.400 0.133 0.000 0.927 12 E CB 0.300 30.052 29.700 0.086 0.000 0.934 12 E HN 0.437 nan 8.360 nan 0.000 0.459 13 S N 2.990 118.785 115.700 0.158 0.000 2.722 13 S HA 0.071 4.543 4.470 0.004 0.000 0.292 13 S C 0.814 175.505 174.600 0.151 0.000 1.135 13 S CA -0.680 57.593 58.200 0.120 0.000 1.003 13 S CB 1.759 65.025 63.200 0.109 0.000 1.067 13 S HN 0.645 nan 8.310 nan 0.000 0.546 14 Q N -0.027 119.862 119.800 0.149 0.000 2.226 14 Q HA 0.018 4.361 4.340 0.004 0.000 0.204 14 Q C 1.017 177.235 176.000 0.363 0.000 0.975 14 Q CA 1.864 57.795 55.803 0.213 0.000 0.866 14 Q CB -0.352 28.510 28.738 0.206 0.000 0.915 14 Q HN 0.875 nan 8.270 nan 0.000 0.440 15 W N 0.494 121.838 121.300 0.073 0.000 2.518 15 W HA 0.138 4.800 4.660 0.002 0.000 0.273 15 W C 1.945 178.484 176.519 0.033 0.000 1.247 15 W CA 0.551 57.927 57.345 0.052 0.000 1.288 15 W CB -0.820 28.689 29.460 0.080 0.000 1.107 15 W HN 0.341 nan 8.180 nan 0.000 0.586 16 N N 1.036 119.897 118.700 0.269 0.000 2.120 16 N HA -0.197 4.545 4.740 0.004 0.000 0.188 16 N C 1.624 177.188 175.510 0.089 0.000 1.024 16 N CA 1.402 54.543 53.050 0.151 0.000 0.852 16 N CB -0.139 38.441 38.487 0.155 0.000 1.003 16 N HN 0.176 nan 8.380 nan 0.000 0.424 17 K N 0.572 121.033 120.400 0.101 0.000 2.148 17 K HA -0.040 4.282 4.320 0.004 0.000 0.204 17 K C 1.263 177.877 176.600 0.023 0.000 1.050 17 K CA 1.045 57.368 56.287 0.059 0.000 0.942 17 K CB 0.136 32.678 32.500 0.070 0.000 0.724 17 K HN 0.315 nan 8.250 nan 0.000 0.446 18 E N 0.184 120.395 120.200 0.018 0.000 2.489 18 E HA -0.056 4.296 4.350 0.004 0.000 0.193 18 E C -0.194 176.330 176.600 -0.127 0.000 1.057 18 E CA -0.117 56.240 56.400 -0.071 0.000 0.866 18 E CB 0.031 29.650 29.700 -0.135 0.000 0.916 18 E HN 0.226 nan 8.360 nan 0.000 0.500 19 N N 1.718 120.361 118.700 -0.095 0.000 2.738 19 N HA -0.192 4.550 4.740 0.004 0.000 0.249 19 N C -1.325 174.028 175.510 -0.262 0.000 1.047 19 N CA 0.575 53.537 53.050 -0.147 0.000 0.707 19 N CB -0.887 37.518 38.487 -0.136 0.000 0.937 19 N HN 0.149 nan 8.380 nan 0.000 0.545 20 R N 0.054 120.399 120.500 -0.260 0.000 2.589 20 R HA 0.403 4.745 4.340 0.004 0.000 0.293 20 R C -0.151 176.028 176.300 -0.202 0.000 0.963 20 R CA -0.786 55.093 56.100 -0.368 0.000 0.905 20 R CB 0.656 30.528 30.300 -0.714 0.000 1.144 20 R HN 0.043 nan 8.270 nan 0.000 0.459 21 F N 0.862 120.692 119.950 -0.199 0.000 2.538 21 F HA 0.015 4.544 4.527 0.003 0.000 0.371 21 F C 1.526 177.400 175.800 0.124 0.000 1.087 21 F CA 0.582 58.445 58.000 -0.227 0.000 1.250 21 F CB 0.743 39.349 39.000 -0.656 0.000 1.110 21 F HN 0.553 nan 8.300 nan 0.000 0.570 22 T N 1.073 115.929 114.554 0.504 0.000 3.111 22 T HA 0.356 4.708 4.350 0.004 0.000 0.236 22 T C 1.499 176.468 174.700 0.449 0.000 0.984 22 T CA 0.509 62.965 62.100 0.593 0.000 1.195 22 T CB -0.516 68.645 68.868 0.488 0.000 0.929 22 T HN 0.946 nan 8.240 nan 0.000 0.431 23 G N 1.081 110.139 108.800 0.430 0.000 2.583 23 G HA2 -0.274 3.688 3.960 0.004 0.000 0.292 23 G HA3 -0.274 3.688 3.960 0.004 0.000 0.292 23 G C 0.377 175.429 174.900 0.254 0.000 1.203 23 G CA 0.544 45.808 45.100 0.274 0.000 0.987 23 G HN 0.437 nan 8.290 nan 0.000 0.554 24 W N 0.666 121.861 121.300 -0.175 0.000 3.180 24 W HA 0.429 5.090 4.660 0.003 0.000 0.254 24 W C 1.067 177.545 176.519 -0.068 0.000 1.318 24 W CA -0.291 56.989 57.345 -0.109 0.000 1.608 24 W CB -0.958 28.476 29.460 -0.044 0.000 1.124 24 W HN 0.439 nan 8.180 nan 0.000 0.694 25 Y N 2.320 122.652 120.300 0.052 0.000 2.717 25 Y HA -0.080 4.472 4.550 0.003 0.000 0.330 25 Y C 0.739 176.500 175.900 -0.232 0.000 1.217 25 Y CA 0.410 58.442 58.100 -0.113 0.000 1.506 25 Y CB 0.338 38.628 38.460 -0.283 0.000 1.268 25 Y HN -0.204 nan 8.280 nan 0.000 0.561 26 D N 6.033 125.796 120.400 -1.061 0.000 2.741 26 D HA 0.091 4.733 4.640 0.004 0.000 0.233 26 D C -0.805 175.025 176.300 -0.784 0.000 1.160 26 D CA 0.019 53.592 54.000 -0.711 0.000 1.003 26 D CB -0.379 40.122 40.800 -0.498 0.000 1.064 26 D HN 0.365 nan 8.370 nan 0.000 0.503 27 V N 1.563 121.072 119.914 -0.675 0.000 2.775 27 V HA 0.176 4.298 4.120 0.004 0.000 0.299 27 V C 0.347 176.274 176.094 -0.278 0.000 1.062 27 V CA -0.401 61.628 62.300 -0.452 0.000 1.063 27 V CB 1.585 33.130 31.823 -0.463 0.000 0.994 27 V HN 0.298 nan 8.190 nan 0.000 0.483 28 D N 2.943 123.245 120.400 -0.164 0.000 2.348 28 D HA 0.325 4.968 4.640 0.004 0.000 0.249 28 D C -0.024 176.251 176.300 -0.041 0.000 1.110 28 D CA -0.192 53.753 54.000 -0.091 0.000 0.967 28 D CB 1.218 42.018 40.800 -0.000 0.000 1.139 28 D HN 0.508 nan 8.370 nan 0.000 0.466 29 L N 1.188 122.404 121.223 -0.012 0.000 2.506 29 L HA 0.013 4.355 4.340 0.004 0.000 0.281 29 L C 1.239 178.137 176.870 0.046 0.000 1.228 29 L CA -0.065 54.787 54.840 0.021 0.000 0.850 29 L CB 0.354 42.436 42.059 0.039 0.000 1.110 29 L HN 0.393 nan 8.230 nan 0.000 0.496 30 S N 1.051 116.787 115.700 0.059 0.000 2.608 30 S HA 0.019 4.491 4.470 0.004 0.000 0.261 30 S C 1.003 175.630 174.600 0.046 0.000 1.314 30 S CA -0.289 57.946 58.200 0.058 0.000 0.992 30 S CB 1.105 64.344 63.200 0.065 0.000 0.935 30 S HN 0.800 nan 8.310 nan 0.000 0.564 31 E N 1.044 121.268 120.200 0.039 0.000 2.130 31 E HA -0.311 4.041 4.350 0.004 0.000 0.196 31 E C 1.824 178.443 176.600 0.032 0.000 0.998 31 E CA 1.622 58.041 56.400 0.031 0.000 0.806 31 E CB -0.272 29.444 29.700 0.027 0.000 0.738 31 E HN 0.797 nan 8.360 nan 0.000 0.459 32 K N 0.009 120.431 120.400 0.036 0.000 2.057 32 K HA -0.099 4.223 4.320 0.004 0.000 0.207 32 K C 2.190 178.815 176.600 0.040 0.000 1.049 32 K CA 1.488 57.797 56.287 0.035 0.000 0.931 32 K CB -0.438 32.083 32.500 0.036 0.000 0.714 32 K HN 0.213 nan 8.250 nan 0.000 0.440 33 G N 0.438 109.269 108.800 0.051 0.000 2.422 33 G HA2 -0.149 3.813 3.960 0.004 0.000 0.218 33 G HA3 -0.149 3.813 3.960 0.004 0.000 0.218 33 G C 1.455 176.385 174.900 0.050 0.000 1.140 33 G CA 0.639 45.776 45.100 0.062 0.000 0.775 33 G HN 0.188 nan 8.290 nan 0.000 0.545 34 V N 1.202 121.140 119.914 0.041 0.000 2.295 34 V HA -0.192 3.930 4.120 0.004 0.000 0.246 34 V C 3.095 179.208 176.094 0.030 0.000 1.049 34 V CA 2.237 64.557 62.300 0.033 0.000 1.024 34 V CB -0.597 31.239 31.823 0.022 0.000 0.648 34 V HN 0.355 nan 8.190 nan 0.000 0.447 35 S N -0.670 115.047 115.700 0.028 0.000 2.368 35 S HA -0.232 4.241 4.470 0.004 0.000 0.225 35 S C 1.938 176.553 174.600 0.025 0.000 1.030 35 S CA 1.582 59.797 58.200 0.025 0.000 0.999 35 S CB -0.290 62.924 63.200 0.022 0.000 0.844 35 S HN 0.677 nan 8.310 nan 0.000 0.459 36 E N 1.042 121.258 120.200 0.027 0.000 2.077 36 E HA -0.124 4.228 4.350 0.004 0.000 0.193 36 E C 2.359 178.973 176.600 0.024 0.000 0.989 36 E CA 0.995 57.408 56.400 0.022 0.000 0.800 36 E CB -0.237 29.477 29.700 0.023 0.000 0.746 36 E HN 0.515 nan 8.360 nan 0.000 0.452 37 A N 1.573 124.411 122.820 0.030 0.000 1.877 37 A HA -0.228 4.094 4.320 0.004 0.000 0.216 37 A C 1.950 179.553 177.584 0.031 0.000 1.186 37 A CA 1.521 53.576 52.037 0.030 0.000 0.620 37 A CB -0.285 18.737 19.000 0.037 0.000 0.822 37 A HN 0.051 nan 8.150 nan 0.000 0.443 38 K N -0.340 120.080 120.400 0.033 0.000 2.057 38 K HA -0.043 4.279 4.320 0.004 0.000 0.207 38 K C 2.299 178.919 176.600 0.033 0.000 1.049 38 K CA 1.079 57.386 56.287 0.034 0.000 0.931 38 K CB -0.321 32.197 32.500 0.030 0.000 0.714 38 K HN 0.440 nan 8.250 nan 0.000 0.440 39 A N 1.562 124.399 122.820 0.028 0.000 1.902 39 A HA -0.119 4.203 4.320 0.004 0.000 0.217 39 A C 2.374 179.976 177.584 0.030 0.000 1.181 39 A CA 1.822 53.875 52.037 0.027 0.000 0.623 39 A CB -0.658 18.355 19.000 0.021 0.000 0.818 39 A HN 0.333 nan 8.150 nan 0.000 0.443 40 A N -0.496 122.340 122.820 0.026 0.000 1.902 40 A HA 0.125 4.447 4.320 0.004 0.000 0.217 40 A C 2.391 179.999 177.584 0.041 0.000 1.181 40 A CA 1.918 53.970 52.037 0.025 0.000 0.623 40 A CB -1.314 17.694 19.000 0.013 0.000 0.818 40 A HN 0.704 nan 8.150 nan 0.000 0.443 41 G N -0.451 108.378 108.800 0.047 0.000 2.402 41 G HA2 -0.238 3.724 3.960 0.004 0.000 0.216 41 G HA3 -0.238 3.724 3.960 0.004 0.000 0.216 41 G C 1.636 176.582 174.900 0.076 0.000 1.162 41 G CA 1.131 46.272 45.100 0.068 0.000 0.777 41 G HN 0.577 nan 8.290 nan 0.000 0.539 42 K N -0.201 120.235 120.400 0.060 0.000 2.097 42 K HA -0.032 4.290 4.320 0.004 0.000 0.206 42 K C 2.390 179.031 176.600 0.069 0.000 1.049 42 K CA 1.106 57.429 56.287 0.060 0.000 0.933 42 K CB -0.218 32.310 32.500 0.047 0.000 0.717 42 K HN 0.265 nan 8.250 nan 0.000 0.442 43 L N 1.545 122.807 121.223 0.064 0.000 2.056 43 L HA -0.101 4.241 4.340 0.004 0.000 0.207 43 L C 1.949 178.877 176.870 0.098 0.000 1.078 43 L CA 1.395 56.278 54.840 0.071 0.000 0.749 43 L CB -0.349 41.742 42.059 0.053 0.000 0.901 43 L HN 0.200 nan 8.230 nan 0.000 0.433 44 L N -0.417 120.865 121.223 0.098 0.000 2.042 44 L HA -0.246 4.096 4.340 0.004 0.000 0.210 44 L C 2.637 179.634 176.870 0.210 0.000 1.076 44 L CA 1.684 56.613 54.840 0.147 0.000 0.749 44 L CB -0.593 41.571 42.059 0.175 0.000 0.893 44 L HN 0.288 nan 8.230 nan 0.000 0.432 45 K N 0.784 121.275 120.400 0.151 0.000 2.009 45 K HA -0.217 4.105 4.320 0.004 0.000 0.210 45 K C 1.860 178.528 176.600 0.112 0.000 1.049 45 K CA 1.761 58.121 56.287 0.122 0.000 0.929 45 K CB -0.189 32.366 32.500 0.091 0.000 0.714 45 K HN 0.279 nan 8.250 nan 0.000 0.440 46 E N 0.168 120.430 120.200 0.104 0.000 2.153 46 E HA -0.138 4.214 4.350 0.004 0.000 0.194 46 E C 1.302 177.968 176.600 0.109 0.000 0.988 46 E CA 1.026 57.479 56.400 0.089 0.000 0.811 46 E CB 0.032 29.777 29.700 0.075 0.000 0.746 46 E HN 0.368 nan 8.360 nan 0.000 0.466 47 E N -0.427 119.875 120.200 0.171 0.000 2.476 47 E HA 0.028 4.380 4.350 0.004 0.000 0.191 47 E C 0.844 177.561 176.600 0.195 0.000 1.064 47 E CA 0.513 57.048 56.400 0.225 0.000 0.866 47 E CB 0.781 30.685 29.700 0.340 0.000 0.952 47 E HN 0.373 nan 8.360 nan 0.000 0.492 48 G N 1.310 110.187 108.800 0.127 0.000 2.132 48 G HA2 -0.283 3.679 3.960 0.004 0.000 0.234 48 G HA3 -0.283 3.679 3.960 0.004 0.000 0.234 48 G C -0.279 174.554 174.900 -0.111 0.000 0.989 48 G CA -0.153 44.942 45.100 -0.008 0.000 0.676 48 G HN 0.214 nan 8.290 nan 0.000 0.522 49 Y N 1.509 121.775 120.300 -0.057 0.000 2.304 49 Y HA 0.562 5.114 4.550 0.004 0.000 0.328 49 Y C 0.981 176.676 175.900 -0.342 0.000 1.123 49 Y CA 0.164 58.143 58.100 -0.203 0.000 1.218 49 Y CB 1.726 40.105 38.460 -0.136 0.000 1.207 49 Y HN 0.543 nan 8.280 nan 0.000 0.495 50 S N 1.837 117.259 115.700 -0.463 0.000 2.651 50 S HA 0.845 5.317 4.470 0.004 0.000 0.279 50 S C -1.445 172.652 174.600 -0.838 0.000 1.148 50 S CA -0.892 57.013 58.200 -0.492 0.000 0.837 50 S CB 1.720 64.841 63.200 -0.133 0.000 1.138 50 S HN 0.323 nan 8.310 nan 0.000 0.478 51 F N 0.066 120.053 119.950 0.062 0.000 2.640 51 F HA 0.562 5.091 4.527 0.004 0.000 0.324 51 F C 0.616 176.447 175.800 0.051 0.000 1.077 51 F CA -0.957 57.082 58.000 0.065 0.000 0.965 51 F CB 1.654 40.675 39.000 0.035 0.000 1.351 51 F HN 0.594 nan 8.300 nan 0.000 0.487 52 D N -0.236 120.344 120.400 0.299 0.000 2.454 52 D HA 0.134 4.776 4.640 0.004 0.000 0.219 52 D C -0.767 175.696 176.300 0.273 0.000 1.081 52 D CA 0.850 55.001 54.000 0.252 0.000 0.867 52 D CB 1.331 42.274 40.800 0.239 0.000 1.054 52 D HN 0.209 nan 8.370 nan 0.000 0.500 53 F N 0.635 120.629 119.950 0.074 0.000 2.665 53 F HA 0.510 5.039 4.527 0.004 0.000 0.308 53 F C -1.823 173.909 175.800 -0.113 0.000 1.112 53 F CA -0.947 57.023 58.000 -0.051 0.000 0.972 53 F CB 1.624 40.578 39.000 -0.077 0.000 1.295 53 F HN -0.194 nan 8.300 nan 0.000 0.440 54 A N 3.651 126.200 122.820 -0.452 0.000 2.386 54 A HA 0.783 5.105 4.320 0.004 0.000 0.311 54 A C -2.300 175.082 177.584 -0.335 0.000 1.068 54 A CA -0.422 51.458 52.037 -0.261 0.000 0.743 54 A CB 0.882 19.725 19.000 -0.261 0.000 1.258 54 A HN 0.673 nan 8.150 nan 0.000 0.429 55 Y N 0.255 120.607 120.300 0.086 0.000 2.409 55 Y HA 0.756 5.308 4.550 0.004 0.000 0.339 55 Y C 0.907 176.828 175.900 0.035 0.000 1.033 55 Y CA 0.036 58.214 58.100 0.129 0.000 1.094 55 Y CB 2.613 41.197 38.460 0.205 0.000 1.210 55 Y HN 0.801 nan 8.280 nan 0.000 0.456 56 T N -0.003 114.652 114.554 0.169 0.000 2.671 56 T HA 0.489 4.841 4.350 0.004 0.000 0.300 56 T C -0.383 174.337 174.700 0.034 0.000 1.238 56 T CA -0.434 61.693 62.100 0.045 0.000 1.020 56 T CB 0.623 69.449 68.868 -0.070 0.000 1.503 56 T HN 0.716 nan 8.240 nan 0.000 0.497 57 S N -0.039 115.651 115.700 -0.018 0.000 2.607 57 S HA 0.402 4.874 4.470 0.004 0.000 0.272 57 S C 1.250 175.800 174.600 -0.083 0.000 1.166 57 S CA 0.267 58.454 58.200 -0.023 0.000 1.021 57 S CB 0.265 63.528 63.200 0.104 0.000 1.113 57 S HN 1.232 nan 8.310 nan 0.000 0.531 58 V N -1.705 118.140 119.914 -0.115 0.000 3.444 58 V HA 0.472 4.594 4.120 0.004 0.000 0.308 58 V C -0.148 175.814 176.094 -0.219 0.000 1.371 58 V CA -0.308 61.894 62.300 -0.165 0.000 1.141 58 V CB -1.260 30.462 31.823 -0.167 0.000 1.037 58 V HN 0.569 nan 8.190 nan 0.000 0.433 59 L N 1.866 122.977 121.223 -0.188 0.000 2.295 59 L HA 0.466 4.808 4.340 0.004 0.000 0.285 59 L C 1.596 178.277 176.870 -0.316 0.000 1.035 59 L CA -0.567 54.139 54.840 -0.224 0.000 0.806 59 L CB 1.841 43.812 42.059 -0.147 0.000 1.214 59 L HN 0.256 nan 8.230 nan 0.000 0.426 60 K N 3.690 123.827 120.400 -0.439 0.000 2.209 60 K HA -0.157 4.165 4.320 0.004 0.000 0.204 60 K C 1.705 177.898 176.600 -0.678 0.000 1.048 60 K CA 1.185 57.043 56.287 -0.714 0.000 0.940 60 K CB -0.079 31.958 32.500 -0.771 0.000 0.729 60 K HN 0.651 nan 8.250 nan 0.000 0.451 61 R N 0.731 120.957 120.500 -0.456 0.000 2.120 61 R HA -0.002 4.340 4.340 0.004 0.000 0.234 61 R C 2.150 178.192 176.300 -0.429 0.000 1.123 61 R CA 1.216 57.054 56.100 -0.436 0.000 0.975 61 R CB -0.451 29.508 30.300 -0.568 0.000 0.866 61 R HN 0.240 nan 8.270 nan 0.000 0.446 62 A N 1.789 124.361 122.820 -0.414 0.000 1.903 62 A HA 0.075 4.397 4.320 0.004 0.000 0.213 62 A C 2.235 179.618 177.584 -0.336 0.000 1.185 62 A CA 0.685 52.512 52.037 -0.350 0.000 0.628 62 A CB -0.286 18.451 19.000 -0.438 0.000 0.830 62 A HN 0.238 nan 8.150 nan 0.000 0.446 63 I N -0.643 119.649 120.570 -0.462 0.000 2.163 63 I HA -0.324 3.848 4.170 0.004 0.000 0.243 63 I C 2.368 178.039 176.117 -0.744 0.000 1.085 63 I CA 1.751 62.652 61.300 -0.665 0.000 1.347 63 I CB -0.639 36.844 38.000 -0.861 0.000 1.044 63 I HN 0.460 nan 8.210 nan 0.000 0.408 64 H N -0.384 118.311 119.070 -0.624 0.000 2.421 64 H HA -0.123 4.435 4.556 0.003 0.000 0.298 64 H C 2.345 177.576 175.328 -0.161 0.000 1.087 64 H CA 1.306 57.132 56.048 -0.370 0.000 1.330 64 H CB -0.012 29.614 29.762 -0.225 0.000 1.388 64 H HN 0.299 nan 8.280 nan 0.000 0.526 65 T N 1.302 115.828 114.554 -0.047 0.000 2.708 65 T HA -0.160 4.193 4.350 0.004 0.000 0.266 65 T C 2.032 176.725 174.700 -0.012 0.000 1.037 65 T CA 1.157 63.247 62.100 -0.016 0.000 1.146 65 T CB -0.346 68.508 68.868 -0.024 0.000 0.865 65 T HN 0.117 nan 8.240 nan 0.000 0.435 66 L N 0.025 121.205 121.223 -0.072 0.000 2.017 66 L HA -0.043 4.299 4.340 0.004 0.000 0.208 66 L C 2.051 178.996 176.870 0.124 0.000 1.073 66 L CA 1.684 56.507 54.840 -0.028 0.000 0.745 66 L CB -0.885 41.126 42.059 -0.080 0.000 0.894 66 L HN 0.329 nan 8.230 nan 0.000 0.432 67 W N 0.340 121.623 121.300 -0.028 0.000 2.338 67 W HA -0.177 4.484 4.660 0.003 0.000 0.304 67 W C 2.653 179.150 176.519 -0.036 0.000 1.212 67 W CA 1.127 58.452 57.345 -0.032 0.000 1.264 67 W CB -1.431 28.029 29.460 -0.001 0.000 1.142 67 W HN 0.309 nan 8.180 nan 0.000 0.512 68 N N 0.007 118.830 118.700 0.205 0.000 2.188 68 N HA -0.126 4.617 4.740 0.004 0.000 0.184 68 N C 1.779 177.332 175.510 0.072 0.000 1.018 68 N CA 1.666 54.780 53.050 0.107 0.000 0.858 68 N CB -0.642 37.890 38.487 0.075 0.000 0.989 68 N HN -0.017 nan 8.380 nan 0.000 0.426 69 V N 2.113 122.064 119.914 0.062 0.000 2.343 69 V HA -0.169 3.953 4.120 0.004 0.000 0.247 69 V C 2.453 178.573 176.094 0.044 0.000 1.051 69 V CA 1.172 63.498 62.300 0.043 0.000 1.036 69 V CB -0.448 31.382 31.823 0.012 0.000 0.654 69 V HN 0.234 nan 8.190 nan 0.000 0.451 70 L N -0.379 120.864 121.223 0.032 0.000 2.083 70 L HA -0.179 4.163 4.340 0.004 0.000 0.209 70 L C 2.377 179.238 176.870 -0.015 0.000 1.083 70 L CA 1.469 56.301 54.840 -0.013 0.000 0.752 70 L CB -0.764 41.265 42.059 -0.050 0.000 0.899 70 L HN 0.344 nan 8.230 nan 0.000 0.433 71 D N -0.064 120.342 120.400 0.010 0.000 2.117 71 D HA -0.170 4.472 4.640 0.004 0.000 0.197 71 D C 2.172 178.487 176.300 0.025 0.000 0.987 71 D CA 1.046 55.051 54.000 0.008 0.000 0.829 71 D CB -0.048 40.761 40.800 0.014 0.000 0.961 71 D HN 0.274 nan 8.370 nan 0.000 0.460 72 E N 0.228 120.450 120.200 0.038 0.000 2.204 72 E HA -0.068 4.284 4.350 0.004 0.000 0.194 72 E C 2.206 178.840 176.600 0.058 0.000 0.989 72 E CA 0.242 56.671 56.400 0.047 0.000 0.824 72 E CB -0.082 29.650 29.700 0.053 0.000 0.756 72 E HN 0.385 nan 8.360 nan 0.000 0.477 73 L N 0.583 121.843 121.223 0.061 0.000 2.599 73 L HA -0.011 4.331 4.340 0.004 0.000 0.230 73 L C 0.319 177.221 176.870 0.055 0.000 1.141 73 L CA -0.017 54.866 54.840 0.071 0.000 0.877 73 L CB -0.169 41.950 42.059 0.099 0.000 1.009 73 L HN -0.000 nan 8.230 nan 0.000 0.447 74 D N 1.327 121.753 120.400 0.044 0.000 2.708 74 D HA -0.237 4.405 4.640 0.004 0.000 0.236 74 D C 0.437 176.768 176.300 0.051 0.000 1.146 74 D CA 0.847 54.892 54.000 0.074 0.000 0.662 74 D CB -0.586 40.286 40.800 0.119 0.000 1.059 74 D HN 0.455 nan 8.370 nan 0.000 0.428 75 Q N -1.277 118.427 119.800 -0.160 0.000 2.217 75 Q HA 0.478 4.820 4.340 0.004 0.000 0.340 75 Q C 1.391 177.020 176.000 -0.618 0.000 0.893 75 Q CA 0.300 55.711 55.803 -0.655 0.000 1.142 75 Q CB 0.858 29.246 28.738 -0.585 0.000 1.288 75 Q HN 0.325 nan 8.270 nan 0.000 0.426 76 A N 1.052 123.695 122.820 -0.294 0.000 2.070 76 A HA -0.124 4.198 4.320 0.004 0.000 0.220 76 A C 1.575 179.064 177.584 -0.157 0.000 1.159 76 A CA 0.723 52.646 52.037 -0.189 0.000 0.656 76 A CB -0.691 18.250 19.000 -0.098 0.000 0.800 76 A HN 0.783 nan 8.150 nan 0.000 0.453 77 W N -1.447 119.825 121.300 -0.047 0.000 2.937 77 W HA 0.304 4.966 4.660 0.003 0.000 0.245 77 W C 0.082 176.570 176.519 -0.051 0.000 1.306 77 W CA -0.655 56.659 57.345 -0.050 0.000 1.470 77 W CB -0.903 28.538 29.460 -0.031 0.000 1.132 77 W HN 0.158 nan 8.180 nan 0.000 0.675 78 L N 3.854 124.810 121.223 -0.445 0.000 2.485 78 L HA 0.171 4.514 4.340 0.004 0.000 0.275 78 L C -1.875 174.868 176.870 -0.213 0.000 1.207 78 L CA -1.311 53.295 54.840 -0.390 0.000 0.855 78 L CB -0.107 41.654 42.059 -0.496 0.000 1.114 78 L HN -0.328 nan 8.230 nan 0.000 0.485 79 P HA 0.133 nan 4.420 nan 0.000 0.268 79 P C -1.289 175.525 177.300 -0.810 0.000 1.204 79 P CA -0.015 62.850 63.100 -0.392 0.000 0.768 79 P CB 0.677 32.191 31.700 -0.310 0.000 0.842 80 V N 3.096 122.659 119.914 -0.586 0.000 2.588 80 V HA 0.359 4.482 4.120 0.004 0.000 0.304 80 V C 0.025 175.898 176.094 -0.368 0.000 1.042 80 V CA -0.557 61.439 62.300 -0.506 0.000 0.877 80 V CB 1.860 33.578 31.823 -0.174 0.000 0.996 80 V HN 0.508 nan 8.190 nan 0.000 0.425 81 E N 3.725 123.743 120.200 -0.303 0.000 2.176 81 E HA 0.500 4.852 4.350 0.004 0.000 0.267 81 E C -1.014 175.644 176.600 0.097 0.000 0.893 81 E CA -0.765 55.649 56.400 0.024 0.000 0.761 81 E CB 1.326 31.178 29.700 0.255 0.000 1.133 81 E HN 0.591 nan 8.360 nan 0.000 0.409 82 K N 2.567 123.016 120.400 0.082 0.000 2.339 82 K HA 0.319 4.641 4.320 0.004 0.000 0.264 82 K C -1.002 175.621 176.600 0.039 0.000 0.986 82 K CA -0.579 55.733 56.287 0.041 0.000 0.866 82 K CB 1.875 34.367 32.500 -0.012 0.000 1.103 82 K HN 0.241 nan 8.250 nan 0.000 0.441 83 S N 3.134 118.827 115.700 -0.012 0.000 2.532 83 S HA 0.201 4.673 4.470 0.004 0.000 0.299 83 S C 0.935 175.399 174.600 -0.227 0.000 1.105 83 S CA -0.972 57.120 58.200 -0.180 0.000 1.018 83 S CB 0.457 63.341 63.200 -0.526 0.000 1.021 83 S HN 0.820 nan 8.310 nan 0.000 0.483 84 W N 5.148 126.329 121.300 -0.198 0.000 2.364 84 W HA -0.097 4.565 4.660 0.003 0.000 0.281 84 W C 0.585 176.943 176.519 -0.268 0.000 1.219 84 W CA 0.851 58.054 57.345 -0.236 0.000 1.220 84 W CB -0.700 28.717 29.460 -0.072 0.000 1.127 84 W HN 0.681 nan 8.180 nan 0.000 0.556 85 K N 1.018 120.737 120.400 -1.136 0.000 2.362 85 K HA -0.028 4.294 4.320 0.004 0.000 0.200 85 K C 1.855 178.163 176.600 -0.487 0.000 1.046 85 K CA 0.936 56.580 56.287 -1.073 0.000 0.952 85 K CB -0.203 31.467 32.500 -1.384 0.000 0.753 85 K HN 0.259 nan 8.250 nan 0.000 0.466 86 L N 0.875 121.896 121.223 -0.336 0.000 2.607 86 L HA 0.080 4.422 4.340 0.004 0.000 0.228 86 L C -0.023 176.847 176.870 -0.001 0.000 1.123 86 L CA -0.482 54.305 54.840 -0.088 0.000 0.890 86 L CB -0.216 41.847 42.059 0.007 0.000 1.103 86 L HN 0.068 nan 8.230 nan 0.000 0.468 87 N N 1.338 119.955 118.700 -0.138 0.000 2.374 87 N HA -0.056 4.686 4.740 0.004 0.000 0.241 87 N C 0.355 175.757 175.510 -0.180 0.000 1.262 87 N CA 0.180 53.048 53.050 -0.304 0.000 0.880 87 N CB 0.315 38.319 38.487 -0.806 0.000 1.105 87 N HN 0.038 nan 8.380 nan 0.000 0.438 88 E N 1.066 120.968 120.200 -0.497 0.000 2.485 88 E HA -0.144 4.208 4.350 0.004 0.000 0.266 88 E C 0.062 176.748 176.600 0.143 0.000 1.090 88 E CA -0.112 56.181 56.400 -0.177 0.000 0.987 88 E CB 0.510 30.035 29.700 -0.292 0.000 0.974 88 E HN 0.259 nan 8.360 nan 0.000 0.455 89 R N 3.321 123.884 120.500 0.104 0.000 2.583 89 R HA -0.112 4.230 4.340 0.004 0.000 0.274 89 R C -0.489 175.863 176.300 0.087 0.000 0.998 89 R CA 0.108 56.250 56.100 0.070 0.000 1.081 89 R CB -0.036 30.196 30.300 -0.114 0.000 0.940 89 R HN 0.682 nan 8.270 nan 0.000 0.413 90 H N 4.349 123.366 119.070 -0.089 0.000 2.767 90 H HA -0.035 4.523 4.556 0.004 0.000 0.316 90 H C -0.445 174.756 175.328 -0.211 0.000 1.059 90 H CA 0.295 56.156 56.048 -0.311 0.000 1.461 90 H CB 0.534 29.799 29.762 -0.828 0.000 1.475 90 H HN 0.554 nan 8.280 nan 0.000 0.531 91 Y N 3.772 123.892 120.300 -0.301 0.000 2.493 91 Y HA 0.119 4.671 4.550 0.004 0.000 0.275 91 Y C 1.590 177.379 175.900 -0.185 0.000 1.183 91 Y CA 0.571 58.566 58.100 -0.175 0.000 1.258 91 Y CB -0.039 38.348 38.460 -0.122 0.000 1.108 91 Y HN 1.090 nan 8.280 nan 0.000 0.521 92 G N 0.976 109.888 108.800 0.187 0.000 2.574 92 G HA2 -0.365 3.597 3.960 0.004 0.000 0.282 92 G HA3 -0.365 3.597 3.960 0.004 0.000 0.282 92 G C 1.331 176.219 174.900 -0.020 0.000 1.257 92 G CA 0.312 45.464 45.100 0.086 0.000 0.956 92 G HN 0.622 nan 8.290 nan 0.000 0.560 93 A N -0.619 122.119 122.820 -0.137 0.000 2.216 93 A HA 0.337 4.659 4.320 0.004 0.000 0.214 93 A C 2.435 179.871 177.584 -0.247 0.000 1.160 93 A CA 1.853 53.794 52.037 -0.160 0.000 0.725 93 A CB -0.358 18.528 19.000 -0.189 0.000 0.784 93 A HN 0.846 nan 8.150 nan 0.000 0.472 94 L N -0.729 120.267 121.223 -0.378 0.000 2.478 94 L HA -0.037 4.305 4.340 0.004 0.000 0.223 94 L C 0.738 177.443 176.870 -0.275 0.000 1.140 94 L CA 0.017 54.530 54.840 -0.546 0.000 0.842 94 L CB -0.414 40.912 42.059 -1.221 0.000 0.953 94 L HN 0.448 nan 8.230 nan 0.000 0.452 95 Q N 0.592 120.332 119.800 -0.101 0.000 2.247 95 Q HA 0.115 4.457 4.340 0.004 0.000 0.288 95 Q C 1.178 177.225 176.000 0.079 0.000 1.079 95 Q CA 0.871 56.723 55.803 0.082 0.000 0.932 95 Q CB 0.413 29.224 28.738 0.121 0.000 1.133 95 Q HN 0.434 nan 8.270 nan 0.000 0.377 96 G N 2.195 111.014 108.800 0.031 0.000 2.234 96 G HA2 -0.258 3.704 3.960 0.004 0.000 0.235 96 G HA3 -0.258 3.704 3.960 0.004 0.000 0.235 96 G C 0.161 174.834 174.900 -0.378 0.000 0.997 96 G CA -0.372 44.475 45.100 -0.422 0.000 0.623 96 G HN 0.480 nan 8.290 nan 0.000 0.514 97 L N 1.162 122.320 121.223 -0.108 0.000 2.436 97 L HA 0.317 4.659 4.340 0.004 0.000 0.265 97 L C 0.925 177.754 176.870 -0.068 0.000 1.168 97 L CA -0.740 54.081 54.840 -0.032 0.000 0.815 97 L CB 0.540 42.662 42.059 0.104 0.000 1.109 97 L HN 0.280 nan 8.230 nan 0.000 0.462 98 N N 1.528 120.165 118.700 -0.105 0.000 2.497 98 N HA 0.017 4.760 4.740 0.004 0.000 0.271 98 N C 0.485 175.897 175.510 -0.164 0.000 1.142 98 N CA -0.015 52.930 53.050 -0.175 0.000 0.965 98 N CB 1.183 39.588 38.487 -0.136 0.000 1.077 98 N HN 0.561 nan 8.380 nan 0.000 0.462 99 K N 2.706 122.869 120.400 -0.396 0.000 2.097 99 K HA -0.080 4.242 4.320 0.004 0.000 0.205 99 K C 1.687 178.214 176.600 -0.121 0.000 1.050 99 K CA 1.382 57.382 56.287 -0.480 0.000 0.938 99 K CB -0.000 32.082 32.500 -0.695 0.000 0.718 99 K HN 0.620 nan 8.250 nan 0.000 0.442 100 A N 1.645 124.403 122.820 -0.103 0.000 1.929 100 A HA -0.151 4.171 4.320 0.004 0.000 0.216 100 A C 1.853 179.442 177.584 0.008 0.000 1.176 100 A CA 1.197 53.213 52.037 -0.035 0.000 0.628 100 A CB -0.256 18.717 19.000 -0.045 0.000 0.816 100 A HN 0.254 nan 8.150 nan 0.000 0.444 101 E N -0.665 119.538 120.200 0.005 0.000 2.106 101 E HA -0.116 4.236 4.350 0.004 0.000 0.192 101 E C 1.977 178.638 176.600 0.102 0.000 0.984 101 E CA 1.549 57.967 56.400 0.030 0.000 0.806 101 E CB -0.250 29.458 29.700 0.013 0.000 0.750 101 E HN 0.581 nan 8.360 nan 0.000 0.458 102 T N 0.799 115.465 114.554 0.187 0.000 2.777 102 T HA -0.133 4.219 4.350 0.004 0.000 0.266 102 T C 2.019 176.936 174.700 0.363 0.000 1.040 102 T CA 1.176 63.505 62.100 0.382 0.000 1.141 102 T CB -0.208 68.973 68.868 0.522 0.000 0.868 102 T HN 0.243 nan 8.240 nan 0.000 0.444 103 A N 1.293 124.251 122.820 0.230 0.000 1.933 103 A HA -0.136 4.186 4.320 0.004 0.000 0.218 103 A C 2.208 179.852 177.584 0.101 0.000 1.175 103 A CA 1.846 53.979 52.037 0.159 0.000 0.628 103 A CB -0.570 18.489 19.000 0.098 0.000 0.814 103 A HN 0.611 nan 8.150 nan 0.000 0.444 104 E N -0.106 120.134 120.200 0.068 0.000 2.047 104 E HA -0.192 4.160 4.350 0.004 0.000 0.191 104 E C 1.903 178.498 176.600 -0.010 0.000 0.987 104 E CA 1.353 57.766 56.400 0.020 0.000 0.799 104 E CB -0.085 29.617 29.700 0.004 0.000 0.752 104 E HN 0.606 nan 8.360 nan 0.000 0.449 105 K N -0.928 119.455 120.400 -0.028 0.000 2.167 105 K HA -0.089 4.234 4.320 0.004 0.000 0.203 105 K C 1.266 177.666 176.600 -0.333 0.000 1.052 105 K CA 0.953 57.111 56.287 -0.216 0.000 0.956 105 K CB 0.170 32.459 32.500 -0.351 0.000 0.735 105 K HN 0.250 nan 8.250 nan 0.000 0.451 106 Y N -0.455 119.877 120.300 0.053 0.000 2.453 106 Y HA 0.252 4.804 4.550 0.003 0.000 0.247 106 Y C 0.589 176.450 175.900 -0.066 0.000 1.124 106 Y CA 0.043 58.151 58.100 0.013 0.000 1.243 106 Y CB 1.637 40.132 38.460 0.058 0.000 1.213 106 Y HN 0.072 nan 8.280 nan 0.000 0.523 107 G N 0.432 109.282 108.800 0.083 0.000 2.674 107 G HA2 -0.186 3.776 3.960 0.004 0.000 0.686 107 G HA3 -0.186 3.776 3.960 0.004 0.000 0.686 107 G C -0.436 174.469 174.900 0.007 0.000 1.195 107 G CA -0.363 44.747 45.100 0.017 0.000 0.776 107 G HN 0.033 nan 8.290 nan 0.000 0.654 108 D N 0.154 120.557 120.400 0.004 0.000 2.117 108 D HA -0.064 4.578 4.640 0.004 0.000 0.198 108 D C 2.176 178.467 176.300 -0.015 0.000 0.982 108 D CA 1.589 55.595 54.000 0.010 0.000 0.828 108 D CB 0.113 40.919 40.800 0.010 0.000 0.967 108 D HN 0.560 nan 8.370 nan 0.000 0.464 109 E N 0.739 120.915 120.200 -0.040 0.000 2.077 109 E HA -0.207 4.145 4.350 0.004 0.000 0.193 109 E C 1.909 178.430 176.600 -0.132 0.000 0.989 109 E CA 1.241 57.605 56.400 -0.060 0.000 0.800 109 E CB -0.242 29.424 29.700 -0.056 0.000 0.746 109 E HN 0.071 nan 8.360 nan 0.000 0.452 110 Q N -0.178 119.491 119.800 -0.219 0.000 2.084 110 Q HA -0.074 4.268 4.340 0.004 0.000 0.202 110 Q C 2.064 177.725 176.000 -0.565 0.000 0.978 110 Q CA 1.803 57.307 55.803 -0.499 0.000 0.844 110 Q CB -0.397 27.975 28.738 -0.610 0.000 0.898 110 Q HN 0.254 nan 8.270 nan 0.000 0.426 111 V N 0.696 120.479 119.914 -0.218 0.000 2.427 111 V HA -0.223 3.899 4.120 0.004 0.000 0.248 111 V C 2.120 178.297 176.094 0.140 0.000 1.051 111 V CA 2.004 64.359 62.300 0.093 0.000 1.048 111 V CB -0.469 31.504 31.823 0.249 0.000 0.666 111 V HN 0.369 nan 8.190 nan 0.000 0.456 112 K N -0.446 119.987 120.400 0.056 0.000 2.063 112 K HA -0.205 4.117 4.320 0.004 0.000 0.208 112 K C 2.322 178.970 176.600 0.081 0.000 1.048 112 K CA 1.291 57.626 56.287 0.080 0.000 0.928 112 K CB -0.186 32.339 32.500 0.042 0.000 0.713 112 K HN 0.423 nan 8.250 nan 0.000 0.442 113 Q N -0.227 119.572 119.800 -0.002 0.000 2.046 113 Q HA -0.150 4.192 4.340 0.004 0.000 0.200 113 Q C 1.993 178.078 176.000 0.142 0.000 0.975 113 Q CA 1.168 56.979 55.803 0.014 0.000 0.836 113 Q CB -0.266 28.413 28.738 -0.098 0.000 0.896 113 Q HN 0.449 nan 8.270 nan 0.000 0.428 114 W N 1.546 122.881 121.300 0.058 0.000 2.342 114 W HA -0.087 4.575 4.660 0.004 0.000 0.297 114 W C 2.206 178.817 176.519 0.153 0.000 1.213 114 W CA 0.777 58.158 57.345 0.060 0.000 1.251 114 W CB -0.534 28.926 29.460 -0.000 0.000 1.136 114 W HN 0.238 nan 8.180 nan 0.000 0.526 115 R N -0.819 119.943 120.500 0.437 0.000 2.093 115 R HA -0.013 4.329 4.340 0.004 0.000 0.224 115 R C 1.838 178.281 176.300 0.238 0.000 1.101 115 R CA 0.831 57.181 56.100 0.416 0.000 0.979 115 R CB -0.031 30.511 30.300 0.402 0.000 0.877 115 R HN -0.120 nan 8.270 nan 0.000 0.441 116 R N -0.595 120.018 120.500 0.187 0.000 2.541 116 R HA 0.158 4.500 4.340 0.004 0.000 0.332 116 R C 0.062 176.443 176.300 0.136 0.000 0.951 116 R CA 0.040 56.226 56.100 0.144 0.000 1.136 116 R CB 1.266 31.647 30.300 0.135 0.000 1.449 116 R HN 0.085 nan 8.270 nan 0.000 0.531 117 G N 0.831 109.708 108.800 0.128 0.000 2.343 117 G HA2 -0.017 3.945 3.960 0.004 0.000 0.254 117 G HA3 -0.017 3.945 3.960 0.004 0.000 0.254 117 G C 0.643 175.630 174.900 0.146 0.000 1.277 117 G CA -0.362 44.817 45.100 0.131 0.000 0.909 117 G HN 0.112 nan 8.290 nan 0.000 0.502 118 F N 3.019 122.994 119.950 0.041 0.000 2.087 118 F HA -0.203 4.326 4.527 0.004 0.000 0.299 118 F C 2.296 178.114 175.800 0.031 0.000 1.100 118 F CA 2.468 60.489 58.000 0.035 0.000 1.226 118 F CB 0.224 39.242 39.000 0.030 0.000 0.983 118 F HN 0.450 nan 8.300 nan 0.000 0.479 119 A N -0.470 122.360 122.820 0.016 0.000 2.503 119 A HA 0.426 4.748 4.320 0.004 0.000 0.263 119 A C 0.045 177.619 177.584 -0.016 0.000 1.258 119 A CA -0.131 51.858 52.037 -0.079 0.000 0.936 119 A CB -0.684 18.354 19.000 0.064 0.000 1.070 119 A HN 0.000 nan 8.150 nan 0.000 0.522 120 V N 2.531 122.460 119.914 0.025 0.000 2.508 120 V HA 0.267 4.389 4.120 0.004 0.000 0.281 120 V C 0.732 176.856 176.094 0.050 0.000 1.041 120 V CA 0.362 62.701 62.300 0.064 0.000 1.016 120 V CB 0.714 32.604 31.823 0.112 0.000 0.984 120 V HN 0.564 nan 8.190 nan 0.000 0.478 121 T N 4.542 119.124 114.554 0.047 0.000 2.799 121 T HA 0.526 4.878 4.350 0.004 0.000 0.286 121 T C -2.513 172.182 174.700 -0.008 0.000 0.973 121 T CA -2.146 59.948 62.100 -0.010 0.000 1.035 121 T CB 1.437 70.275 68.868 -0.049 0.000 0.932 121 T HN 0.413 nan 8.240 nan 0.000 0.469 122 P HA 0.199 nan 4.420 nan 0.000 0.269 122 P C -2.477 174.582 177.300 -0.401 0.000 1.217 122 P CA -1.034 61.821 63.100 -0.408 0.000 0.783 122 P CB -0.650 30.895 31.700 -0.258 0.000 0.898 123 P HA 0.004 nan 4.420 nan 0.000 0.265 123 P C -0.266 176.873 177.300 -0.268 0.000 1.187 123 P CA 0.611 63.484 63.100 -0.378 0.000 0.766 123 P CB 0.287 31.680 31.700 -0.512 0.000 0.820 124 E N 1.662 121.757 120.200 -0.175 0.000 2.354 124 E HA 0.185 4.538 4.350 0.004 0.000 0.269 124 E C 0.121 176.647 176.600 -0.122 0.000 1.036 124 E CA -0.520 55.795 56.400 -0.142 0.000 0.876 124 E CB 0.426 30.051 29.700 -0.124 0.000 1.009 124 E HN 0.345 nan 8.360 nan 0.000 0.416 125 L N 1.627 122.790 121.223 -0.101 0.000 2.476 125 L HA 0.178 4.520 4.340 0.004 0.000 0.255 125 L C 0.902 177.701 176.870 -0.119 0.000 1.218 125 L CA -0.266 54.529 54.840 -0.074 0.000 0.819 125 L CB 0.339 42.390 42.059 -0.015 0.000 1.119 125 L HN 0.630 nan 8.230 nan 0.000 0.485 126 T N -3.030 111.454 114.554 -0.117 0.000 2.943 126 T HA 0.271 4.623 4.350 0.004 0.000 0.284 126 T C 0.620 175.144 174.700 -0.294 0.000 1.015 126 T CA -0.962 61.031 62.100 -0.178 0.000 1.042 126 T CB 1.441 70.237 68.868 -0.119 0.000 1.055 126 T HN 0.480 nan 8.240 nan 0.000 0.500 127 K N 0.560 120.671 120.400 -0.481 0.000 2.360 127 K HA -0.086 4.236 4.320 0.004 0.000 0.201 127 K C 1.607 178.071 176.600 -0.227 0.000 1.046 127 K CA 1.329 57.113 56.287 -0.838 0.000 0.945 127 K CB -0.068 31.933 32.500 -0.832 0.000 0.750 127 K HN 0.766 nan 8.250 nan 0.000 0.464 128 D N 0.484 120.842 120.400 -0.070 0.000 2.347 128 D HA -0.105 4.537 4.640 0.004 0.000 0.213 128 D C 0.365 176.737 176.300 0.119 0.000 0.985 128 D CA 0.224 54.260 54.000 0.062 0.000 0.879 128 D CB -0.129 40.669 40.800 -0.002 0.000 0.919 128 D HN 0.000 nan 8.370 nan 0.000 0.526 129 D N 1.593 122.060 120.400 0.112 0.000 2.443 129 D HA -0.065 4.578 4.640 0.004 0.000 0.239 129 D C 1.010 177.451 176.300 0.236 0.000 1.136 129 D CA 0.068 54.146 54.000 0.129 0.000 0.879 129 D CB 1.240 42.097 40.800 0.096 0.000 1.195 129 D HN 0.111 nan 8.370 nan 0.000 0.443 130 E N 2.498 122.794 120.200 0.159 0.000 2.209 130 E HA -0.211 4.142 4.350 0.004 0.000 0.196 130 E C 1.495 178.268 176.600 0.288 0.000 0.993 130 E CA 0.847 57.354 56.400 0.177 0.000 0.819 130 E CB 0.121 29.889 29.700 0.114 0.000 0.745 130 E HN 0.409 nan 8.360 nan 0.000 0.477 131 R N -0.018 120.639 120.500 0.262 0.000 2.297 131 R HA 0.007 4.349 4.340 0.004 0.000 0.197 131 R C 0.347 176.813 176.300 0.276 0.000 0.943 131 R CA -0.205 56.054 56.100 0.266 0.000 1.038 131 R CB -0.071 30.362 30.300 0.222 0.000 0.957 131 R HN 0.099 nan 8.270 nan 0.000 0.484 132 Y N 2.981 123.351 120.300 0.116 0.000 2.721 132 Y HA 0.013 4.565 4.550 0.003 0.000 0.329 132 Y C -1.735 174.080 175.900 -0.143 0.000 1.211 132 Y CA -2.531 55.508 58.100 -0.101 0.000 1.512 132 Y CB 0.873 39.174 38.460 -0.264 0.000 1.249 132 Y HN -0.082 nan 8.280 nan 0.000 0.549 133 P HA -0.112 nan 4.420 nan 0.000 0.221 133 P C 1.429 178.417 177.300 -0.520 0.000 1.145 133 P CA 2.047 64.895 63.100 -0.419 0.000 0.795 133 P CB 0.130 31.459 31.700 -0.618 0.000 0.775 134 G N -0.636 107.436 108.800 -1.213 0.000 2.479 134 G HA2 -0.246 3.716 3.960 0.004 0.000 0.220 134 G HA3 -0.246 3.716 3.960 0.004 0.000 0.220 134 G C 1.174 175.907 174.900 -0.279 0.000 1.115 134 G CA 0.689 45.375 45.100 -0.691 0.000 0.757 134 G HN 0.369 nan 8.290 nan 0.000 0.560 135 H N -0.241 118.830 119.070 0.001 0.000 2.548 135 H HA 0.096 4.655 4.556 0.004 0.000 0.268 135 H C 0.060 175.415 175.328 0.045 0.000 0.975 135 H CA 0.203 56.286 56.048 0.058 0.000 1.195 135 H CB 0.364 30.181 29.762 0.093 0.000 1.397 135 H HN 0.245 nan 8.280 nan 0.000 0.572 136 D N 1.858 122.341 120.400 0.138 0.000 2.249 136 D HA 0.062 4.704 4.640 0.004 0.000 0.246 136 D C -1.365 174.921 176.300 -0.022 0.000 1.114 136 D CA -1.948 52.101 54.000 0.083 0.000 0.854 136 D CB 2.378 43.275 40.800 0.162 0.000 1.132 136 D HN 0.050 nan 8.370 nan 0.000 0.461 137 P HA -0.151 nan 4.420 nan 0.000 0.221 137 P C 1.073 178.262 177.300 -0.184 0.000 1.145 137 P CA 0.745 63.791 63.100 -0.090 0.000 0.795 137 P CB 0.145 31.804 31.700 -0.070 0.000 0.775 138 R N -0.881 119.408 120.500 -0.352 0.000 2.307 138 R HA -0.054 4.288 4.340 0.004 0.000 0.199 138 R C 0.610 176.540 176.300 -0.616 0.000 1.000 138 R CA 0.763 56.564 56.100 -0.499 0.000 1.023 138 R CB -0.780 29.145 30.300 -0.625 0.000 0.908 138 R HN 0.161 nan 8.270 nan 0.000 0.473 139 Y N 0.103 120.329 120.300 -0.123 0.000 2.658 139 Y HA 0.455 5.007 4.550 0.004 0.000 0.276 139 Y C 1.863 177.650 175.900 -0.187 0.000 1.167 139 Y CA -0.463 57.514 58.100 -0.206 0.000 1.230 139 Y CB 0.444 38.766 38.460 -0.231 0.000 1.144 139 Y HN 0.150 nan 8.280 nan 0.000 0.529 140 A N 0.541 123.328 122.820 -0.055 0.000 2.024 140 A HA -0.189 4.133 4.320 0.004 0.000 0.220 140 A C 2.061 179.622 177.584 -0.038 0.000 1.164 140 A CA 1.565 53.579 52.037 -0.038 0.000 0.643 140 A CB -0.208 18.771 19.000 -0.035 0.000 0.806 140 A HN 0.411 nan 8.150 nan 0.000 0.451 141 K N -1.249 119.124 120.400 -0.044 0.000 2.393 141 K HA 0.226 4.548 4.320 0.004 0.000 0.193 141 K C -0.603 175.962 176.600 -0.058 0.000 1.026 141 K CA -0.348 55.923 56.287 -0.026 0.000 1.064 141 K CB 0.035 32.543 32.500 0.013 0.000 0.833 141 K HN 0.274 nan 8.250 nan 0.000 0.521 142 L N 1.917 123.054 121.223 -0.143 0.000 2.426 142 L HA 0.005 4.347 4.340 0.004 0.000 0.271 142 L C 0.768 177.548 176.870 -0.150 0.000 1.169 142 L CA 0.287 54.986 54.840 -0.235 0.000 0.836 142 L CB 0.975 42.763 42.059 -0.452 0.000 1.112 142 L HN 0.071 nan 8.230 nan 0.000 0.465 143 S N 1.120 116.750 115.700 -0.118 0.000 2.632 143 S HA 0.161 4.634 4.470 0.004 0.000 0.267 143 S C 1.051 175.595 174.600 -0.093 0.000 1.276 143 S CA -0.198 57.958 58.200 -0.073 0.000 0.998 143 S CB 0.706 63.887 63.200 -0.032 0.000 0.953 143 S HN 0.723 nan 8.310 nan 0.000 0.547 144 E N 0.942 121.112 120.200 -0.050 0.000 2.097 144 E HA -0.287 4.066 4.350 0.004 0.000 0.196 144 E C 1.785 178.351 176.600 -0.055 0.000 1.000 144 E CA 1.747 58.129 56.400 -0.030 0.000 0.804 144 E CB -0.214 29.478 29.700 -0.014 0.000 0.740 144 E HN 0.728 nan 8.360 nan 0.000 0.454 145 K N 0.821 121.191 120.400 -0.050 0.000 2.209 145 K HA -0.157 4.165 4.320 0.004 0.000 0.204 145 K C 1.569 178.132 176.600 -0.061 0.000 1.048 145 K CA 1.803 58.063 56.287 -0.045 0.000 0.940 145 K CB 0.060 32.550 32.500 -0.018 0.000 0.729 145 K HN 0.249 nan 8.250 nan 0.000 0.451 146 E N -0.267 119.875 120.200 -0.096 0.000 2.250 146 E HA 0.075 4.428 4.350 0.004 0.000 0.192 146 E C -0.248 176.166 176.600 -0.311 0.000 0.986 146 E CA -0.075 56.243 56.400 -0.138 0.000 0.849 146 E CB 0.118 29.701 29.700 -0.195 0.000 0.797 146 E HN 0.185 nan 8.360 nan 0.000 0.482 147 L N 4.370 125.385 121.223 -0.348 0.000 2.530 147 L HA 0.125 4.467 4.340 0.004 0.000 0.273 147 L C -2.060 174.534 176.870 -0.461 0.000 1.141 147 L CA -1.553 52.989 54.840 -0.497 0.000 0.905 147 L CB -0.166 41.592 42.059 -0.501 0.000 1.202 147 L HN -0.099 nan 8.230 nan 0.000 0.473 148 P HA 0.140 nan 4.420 nan 0.000 0.279 148 P C 0.311 177.195 177.300 -0.694 0.000 1.239 148 P CA -0.403 62.284 63.100 -0.688 0.000 0.789 148 P CB 1.440 32.545 31.700 -0.991 0.000 0.933 149 L N 0.619 121.584 121.223 -0.428 0.000 2.529 149 L HA 0.205 4.547 4.340 0.004 0.000 0.223 149 L C 1.178 177.840 176.870 -0.346 0.000 1.113 149 L CA 0.777 55.416 54.840 -0.335 0.000 0.861 149 L CB 0.054 41.992 42.059 -0.202 0.000 1.012 149 L HN 0.526 nan 8.230 nan 0.000 0.461 150 T N -0.648 113.684 114.554 -0.370 0.000 2.983 150 T HA 0.257 4.609 4.350 0.004 0.000 0.357 150 T C -1.918 172.665 174.700 -0.194 0.000 1.830 150 T CA -0.629 61.364 62.100 -0.178 0.000 1.080 150 T CB 1.307 70.090 68.868 -0.142 0.000 1.675 150 T HN 0.125 nan 8.240 nan 0.000 0.497 151 E N 1.290 121.408 120.200 -0.138 0.000 2.343 151 E HA 0.563 4.915 4.350 0.004 0.000 0.278 151 E C -0.741 175.765 176.600 -0.157 0.000 0.910 151 E CA -0.951 55.364 56.400 -0.142 0.000 0.757 151 E CB 2.181 31.814 29.700 -0.112 0.000 1.218 151 E HN 0.728 nan 8.360 nan 0.000 0.435 152 S N 1.406 117.015 115.700 -0.152 0.000 2.707 152 S HA 0.227 4.699 4.470 0.004 0.000 0.276 152 S C 0.943 175.411 174.600 -0.219 0.000 1.179 152 S CA -0.693 57.401 58.200 -0.178 0.000 0.992 152 S CB 0.998 64.086 63.200 -0.186 0.000 1.030 152 S HN 0.536 nan 8.310 nan 0.000 0.554 153 L N 1.199 122.263 121.223 -0.265 0.000 2.079 153 L HA 0.024 4.366 4.340 0.004 0.000 0.210 153 L C 2.607 179.222 176.870 -0.424 0.000 1.081 153 L CA 2.379 57.048 54.840 -0.285 0.000 0.752 153 L CB -1.564 40.359 42.059 -0.227 0.000 0.896 153 L HN 0.929 nan 8.230 nan 0.000 0.433 154 A N -0.594 121.789 122.820 -0.729 0.000 1.908 154 A HA -0.196 4.126 4.320 0.004 0.000 0.218 154 A C 2.253 179.694 177.584 -0.239 0.000 1.181 154 A CA 2.121 53.788 52.037 -0.616 0.000 0.627 154 A CB -0.893 17.730 19.000 -0.630 0.000 0.818 154 A HN 0.510 nan 8.150 nan 0.000 0.445 155 L N -0.928 120.180 121.223 -0.190 0.000 2.156 155 L HA -0.117 4.225 4.340 0.004 0.000 0.208 155 L C 2.708 179.541 176.870 -0.061 0.000 1.095 155 L CA 1.508 56.289 54.840 -0.099 0.000 0.770 155 L CB -0.822 41.181 42.059 -0.095 0.000 0.914 155 L HN 0.339 nan 8.230 nan 0.000 0.439 156 T N 0.335 114.845 114.554 -0.074 0.000 2.746 156 T HA -0.153 4.199 4.350 0.004 0.000 0.267 156 T C 1.929 176.613 174.700 -0.026 0.000 1.039 156 T CA 1.339 63.425 62.100 -0.022 0.000 1.142 156 T CB -0.196 68.656 68.868 -0.027 0.000 0.866 156 T HN 0.176 nan 8.240 nan 0.000 0.444 157 I N 1.421 121.964 120.570 -0.045 0.000 2.208 157 I HA -0.197 3.975 4.170 0.004 0.000 0.245 157 I C 2.196 178.293 176.117 -0.033 0.000 1.097 157 I CA 1.235 62.520 61.300 -0.025 0.000 1.363 157 I CB -0.363 37.653 38.000 0.025 0.000 1.051 157 I HN 0.118 nan 8.210 nan 0.000 0.413 158 D N 0.545 120.931 120.400 -0.024 0.000 2.265 158 D HA -0.180 4.462 4.640 0.004 0.000 0.208 158 D C 2.141 178.431 176.300 -0.016 0.000 0.977 158 D CA 1.106 55.098 54.000 -0.014 0.000 0.871 158 D CB -0.083 40.715 40.800 -0.004 0.000 0.925 158 D HN 0.567 nan 8.370 nan 0.000 0.485 159 R N -0.743 119.744 120.500 -0.022 0.000 2.221 159 R HA 0.175 4.517 4.340 0.004 0.000 0.195 159 R C 1.884 178.126 176.300 -0.097 0.000 0.956 159 R CA 0.067 56.135 56.100 -0.053 0.000 1.064 159 R CB -0.279 30.005 30.300 -0.027 0.000 1.049 159 R HN -0.070 nan 8.270 nan 0.000 0.534 160 V N 1.488 121.363 119.914 -0.066 0.000 2.379 160 V HA -0.142 3.980 4.120 0.004 0.000 0.245 160 V C 2.213 178.291 176.094 -0.025 0.000 1.044 160 V CA 1.236 63.510 62.300 -0.043 0.000 1.036 160 V CB -0.273 31.529 31.823 -0.035 0.000 0.664 160 V HN 0.208 nan 8.190 nan 0.000 0.453 161 I N 0.113 120.621 120.570 -0.103 0.000 2.252 161 I HA -0.072 4.100 4.170 0.004 0.000 0.245 161 I C -0.010 176.050 176.117 -0.095 0.000 1.102 161 I CA 1.154 62.329 61.300 -0.208 0.000 1.385 161 I CB -2.487 35.236 38.000 -0.462 0.000 1.064 161 I HN 0.313 nan 8.210 nan 0.000 0.414 162 P HA -0.202 nan 4.420 nan 0.000 0.218 162 P C 1.844 179.137 177.300 -0.012 0.000 1.148 162 P CA 1.282 64.359 63.100 -0.038 0.000 0.822 162 P CB -0.162 31.524 31.700 -0.024 0.000 0.784 163 Y N -0.778 119.443 120.300 -0.132 0.000 2.200 163 Y HA -0.162 4.390 4.550 0.004 0.000 0.290 163 Y C 2.287 178.093 175.900 -0.156 0.000 1.137 163 Y CA 1.074 59.073 58.100 -0.169 0.000 1.163 163 Y CB -1.001 37.329 38.460 -0.217 0.000 0.988 163 Y HN 0.048 nan 8.280 nan 0.000 0.518 164 W N 1.337 122.473 121.300 -0.274 0.000 2.333 164 W HA -0.291 4.371 4.660 0.003 0.000 0.316 164 W C 1.434 177.765 176.519 -0.313 0.000 1.215 164 W CA 2.119 59.261 57.345 -0.339 0.000 1.278 164 W CB -0.659 28.661 29.460 -0.233 0.000 1.154 164 W HN 0.130 nan 8.180 nan 0.000 0.486 165 N N 0.595 119.132 118.700 -0.272 0.000 2.270 165 N HA -0.136 4.606 4.740 0.004 0.000 0.181 165 N C 1.550 176.853 175.510 -0.345 0.000 1.016 165 N CA 1.721 54.562 53.050 -0.348 0.000 0.870 165 N CB -0.456 37.964 38.487 -0.111 0.000 0.979 165 N HN 0.453 nan 8.380 nan 0.000 0.431 166 E N -0.931 119.102 120.200 -0.278 0.000 2.230 166 E HA 0.037 4.389 4.350 0.004 0.000 0.192 166 E C 0.881 177.297 176.600 -0.307 0.000 0.987 166 E CA 0.861 57.127 56.400 -0.225 0.000 0.841 166 E CB 0.374 30.002 29.700 -0.120 0.000 0.783 166 E HN 0.225 nan 8.360 nan 0.000 0.481 167 T N -0.400 113.866 114.554 -0.481 0.000 3.358 167 T HA 0.186 4.538 4.350 0.004 0.000 0.263 167 T C 1.838 176.134 174.700 -0.674 0.000 0.998 167 T CA -0.235 61.536 62.100 -0.548 0.000 1.130 167 T CB 0.081 68.518 68.868 -0.718 0.000 1.165 167 T HN -0.055 nan 8.240 nan 0.000 0.426 168 I N 1.506 121.518 120.570 -0.929 0.000 2.233 168 I HA -0.039 4.133 4.170 0.004 0.000 0.243 168 I C 2.328 177.961 176.117 -0.807 0.000 1.093 168 I CA 0.941 61.700 61.300 -0.901 0.000 1.380 168 I CB -0.271 37.209 38.000 -0.867 0.000 1.067 168 I HN 0.129 nan 8.210 nan 0.000 0.413 169 L N 2.166 122.693 121.223 -1.161 0.000 2.046 169 L HA -0.060 4.283 4.340 0.004 0.000 0.208 169 L C -0.578 175.839 176.870 -0.756 0.000 1.077 169 L CA 2.286 56.420 54.840 -1.178 0.000 0.747 169 L CB -1.686 39.496 42.059 -1.462 0.000 0.896 169 L HN 0.030 nan 8.230 nan 0.000 0.432 170 P HA -0.209 nan 4.420 nan 0.000 0.216 170 P C 1.561 178.628 177.300 -0.388 0.000 1.150 170 P CA 1.609 64.440 63.100 -0.449 0.000 0.843 170 P CB -0.131 31.355 31.700 -0.356 0.000 0.787 171 R N -0.517 119.759 120.500 -0.373 0.000 2.081 171 R HA -0.092 4.250 4.340 0.004 0.000 0.235 171 R C 2.182 178.343 176.300 -0.233 0.000 1.131 171 R CA 1.775 57.701 56.100 -0.290 0.000 0.960 171 R CB -0.665 29.458 30.300 -0.295 0.000 0.856 171 R HN 0.112 nan 8.270 nan 0.000 0.436 172 M N 0.457 119.898 119.600 -0.265 0.000 2.108 172 M HA -0.196 4.286 4.480 0.004 0.000 0.261 172 M C 2.068 178.244 176.300 -0.208 0.000 1.066 172 M CA 1.855 57.055 55.300 -0.167 0.000 1.107 172 M CB -0.182 32.294 32.600 -0.207 0.000 1.356 172 M HN 0.053 nan 8.290 nan 0.000 0.406 173 K N 0.148 120.225 120.400 -0.537 0.000 2.281 173 K HA -0.103 4.219 4.320 0.004 0.000 0.203 173 K C 1.908 178.380 176.600 -0.214 0.000 1.046 173 K CA 1.591 57.496 56.287 -0.638 0.000 0.938 173 K CB -0.288 31.748 32.500 -0.774 0.000 0.737 173 K HN 0.418 nan 8.250 nan 0.000 0.458 174 S N -0.847 114.756 115.700 -0.162 0.000 2.593 174 S HA 0.114 4.586 4.470 0.004 0.000 0.217 174 S C 1.248 175.839 174.600 -0.015 0.000 0.966 174 S CA 0.350 58.499 58.200 -0.085 0.000 0.914 174 S CB 0.422 63.560 63.200 -0.103 0.000 0.776 174 S HN 0.407 nan 8.310 nan 0.000 0.523 175 G N 0.416 109.230 108.800 0.024 0.000 2.144 175 G HA2 -0.184 3.778 3.960 0.004 0.000 0.218 175 G HA3 -0.184 3.778 3.960 0.004 0.000 0.218 175 G C -0.378 174.571 174.900 0.082 0.000 0.988 175 G CA -0.171 44.974 45.100 0.075 0.000 0.659 175 G HN 0.584 nan 8.290 nan 0.000 0.522 176 E N 0.303 120.543 120.200 0.065 0.000 2.249 176 E HA 0.480 4.832 4.350 0.004 0.000 0.280 176 E C 0.364 177.060 176.600 0.160 0.000 1.016 176 E CA -0.694 55.770 56.400 0.105 0.000 0.830 176 E CB 0.929 30.676 29.700 0.079 0.000 1.081 176 E HN 0.293 nan 8.360 nan 0.000 0.395 177 R N 1.664 122.288 120.500 0.208 0.000 2.216 177 R HA 0.254 4.596 4.340 0.004 0.000 0.332 177 R C -0.670 175.883 176.300 0.421 0.000 1.056 177 R CA -0.324 55.950 56.100 0.289 0.000 0.901 177 R CB 0.754 31.190 30.300 0.228 0.000 1.039 177 R HN 0.207 nan 8.270 nan 0.000 0.456 178 V N 5.283 125.443 119.914 0.409 0.000 2.547 178 V HA 0.440 4.562 4.120 0.004 0.000 0.299 178 V C 0.002 176.248 176.094 0.253 0.000 1.040 178 V CA -0.809 61.705 62.300 0.357 0.000 0.913 178 V CB 1.919 33.938 31.823 0.327 0.000 0.992 178 V HN 0.651 nan 8.190 nan 0.000 0.449 179 I N 4.810 125.358 120.570 -0.037 0.000 2.509 179 I HA 0.594 4.766 4.170 0.004 0.000 0.293 179 I C -1.097 174.997 176.117 -0.039 0.000 1.020 179 I CA -0.667 60.448 61.300 -0.308 0.000 1.088 179 I CB 1.534 38.913 38.000 -1.034 0.000 1.267 179 I HN 0.533 nan 8.210 nan 0.000 0.430 180 I N 7.471 128.047 120.570 0.009 0.000 2.389 180 I HA 0.518 4.690 4.170 0.004 0.000 0.288 180 I C -0.196 175.915 176.117 -0.009 0.000 0.999 180 I CA -0.571 60.772 61.300 0.073 0.000 1.129 180 I CB 1.843 39.912 38.000 0.116 0.000 1.288 180 I HN 0.606 nan 8.210 nan 0.000 0.444 181 A N 5.331 128.135 122.820 -0.027 0.000 2.258 181 A HA 0.922 5.244 4.320 0.004 0.000 0.316 181 A C -0.157 177.365 177.584 -0.103 0.000 1.279 181 A CA -0.090 51.902 52.037 -0.074 0.000 0.876 181 A CB 0.908 19.848 19.000 -0.100 0.000 1.170 181 A HN 0.899 nan 8.150 nan 0.000 0.520 182 A N 2.431 125.171 122.820 -0.133 0.000 4.431 182 A HA 0.863 5.185 4.320 0.004 0.000 0.247 182 A C -0.639 176.760 177.584 -0.308 0.000 0.974 182 A CA -0.498 51.412 52.037 -0.211 0.000 0.633 182 A CB 0.688 19.681 19.000 -0.010 0.000 1.698 182 A HN 0.817 nan 8.150 nan 0.000 0.843 183 H N -1.445 117.650 119.070 0.042 0.000 2.771 183 H HA 0.441 4.999 4.556 0.003 0.000 0.367 183 H C 1.389 176.703 175.328 -0.024 0.000 1.172 183 H CA -0.108 55.957 56.048 0.028 0.000 1.186 183 H CB 1.619 31.447 29.762 0.110 0.000 1.790 183 H HN 0.838 nan 8.280 nan 0.000 0.556 184 G N 0.646 109.500 108.800 0.090 0.000 2.529 184 G HA2 -0.306 3.656 3.960 0.004 0.000 0.219 184 G HA3 -0.306 3.656 3.960 0.004 0.000 0.219 184 G C 1.100 176.047 174.900 0.078 0.000 1.177 184 G CA 0.804 45.937 45.100 0.054 0.000 0.773 184 G HN 0.531 nan 8.290 nan 0.000 0.573 185 N N 0.418 119.174 118.700 0.095 0.000 2.415 185 N HA -0.040 4.702 4.740 0.004 0.000 0.176 185 N C 2.555 178.100 175.510 0.059 0.000 1.042 185 N CA 1.137 54.224 53.050 0.062 0.000 0.902 185 N CB 0.037 38.540 38.487 0.027 0.000 0.986 185 N HN 0.457 nan 8.380 nan 0.000 0.447 186 S N 0.757 116.509 115.700 0.087 0.000 2.428 186 S HA 0.051 4.523 4.470 0.004 0.000 0.230 186 S C 2.042 176.666 174.600 0.041 0.000 1.014 186 S CA 0.445 58.684 58.200 0.065 0.000 0.957 186 S CB -0.433 62.822 63.200 0.092 0.000 0.784 186 S HN 0.170 nan 8.310 nan 0.000 0.499 187 L N 0.536 121.788 121.223 0.048 0.000 2.179 187 L HA 0.137 4.479 4.340 0.004 0.000 0.208 187 L C 3.017 179.903 176.870 0.027 0.000 1.096 187 L CA 0.728 55.581 54.840 0.022 0.000 0.779 187 L CB -0.331 41.743 42.059 0.026 0.000 0.922 187 L HN 0.224 nan 8.230 nan 0.000 0.443 188 R N 0.116 120.644 120.500 0.047 0.000 2.096 188 R HA -0.146 4.196 4.340 0.004 0.000 0.235 188 R C 2.462 178.796 176.300 0.056 0.000 1.127 188 R CA 1.338 57.474 56.100 0.060 0.000 0.968 188 R CB -0.459 29.885 30.300 0.074 0.000 0.861 188 R HN 0.346 nan 8.270 nan 0.000 0.440 189 A N 1.152 123.996 122.820 0.040 0.000 1.883 189 A HA -0.189 4.133 4.320 0.004 0.000 0.217 189 A C 2.056 179.643 177.584 0.005 0.000 1.186 189 A CA 1.276 53.334 52.037 0.035 0.000 0.624 189 A CB -0.557 18.447 19.000 0.007 0.000 0.822 189 A HN 0.249 nan 8.150 nan 0.000 0.444 190 L N -0.170 121.019 121.223 -0.057 0.000 2.056 190 L HA -0.078 4.264 4.340 0.004 0.000 0.207 190 L C 2.384 179.164 176.870 -0.151 0.000 1.078 190 L CA 1.841 56.579 54.840 -0.170 0.000 0.749 190 L CB -0.513 41.396 42.059 -0.250 0.000 0.901 190 L HN 0.147 nan 8.230 nan 0.000 0.433 191 V N -0.149 119.722 119.914 -0.072 0.000 2.427 191 V HA -0.285 3.837 4.120 0.004 0.000 0.248 191 V C 2.639 178.748 176.094 0.025 0.000 1.051 191 V CA 1.899 64.193 62.300 -0.011 0.000 1.048 191 V CB -0.702 31.163 31.823 0.071 0.000 0.666 191 V HN 0.517 nan 8.190 nan 0.000 0.456 192 K N -0.688 119.744 120.400 0.053 0.000 2.044 192 K HA -0.273 4.049 4.320 0.004 0.000 0.210 192 K C 2.250 178.895 176.600 0.074 0.000 1.049 192 K CA 2.272 58.605 56.287 0.076 0.000 0.927 192 K CB -0.349 32.227 32.500 0.127 0.000 0.713 192 K HN 0.516 nan 8.250 nan 0.000 0.443 193 Y N 1.303 121.568 120.300 -0.058 0.000 2.163 193 Y HA -0.151 4.401 4.550 0.004 0.000 0.288 193 Y C 1.840 177.688 175.900 -0.086 0.000 1.136 193 Y CA 1.554 59.611 58.100 -0.071 0.000 1.147 193 Y CB -0.170 38.219 38.460 -0.118 0.000 0.987 193 Y HN 0.006 nan 8.280 nan 0.000 0.509 194 L N -0.332 120.811 121.223 -0.133 0.000 2.141 194 L HA -0.174 4.168 4.340 0.004 0.000 0.209 194 L C 1.085 177.908 176.870 -0.079 0.000 1.094 194 L CA 1.426 56.157 54.840 -0.182 0.000 0.763 194 L CB -0.409 41.443 42.059 -0.344 0.000 0.908 194 L HN 0.148 nan 8.230 nan 0.000 0.437 195 D N -0.303 120.081 120.400 -0.026 0.000 2.328 195 D HA 0.023 4.665 4.640 0.004 0.000 0.221 195 D C -0.006 176.270 176.300 -0.039 0.000 1.072 195 D CA 0.010 54.009 54.000 -0.001 0.000 0.850 195 D CB -0.260 40.557 40.800 0.028 0.000 0.922 195 D HN 0.241 nan 8.370 nan 0.000 0.516 196 N N 0.152 118.805 118.700 -0.077 0.000 2.705 196 N HA -0.211 4.531 4.740 0.004 0.000 0.255 196 N C -0.466 175.019 175.510 -0.043 0.000 1.008 196 N CA 0.231 53.236 53.050 -0.076 0.000 0.742 196 N CB -1.002 37.440 38.487 -0.077 0.000 0.906 196 N HN 0.274 nan 8.380 nan 0.000 0.541 197 M N 0.466 120.051 119.600 -0.024 0.000 2.342 197 M HA 0.243 4.725 4.480 0.004 0.000 0.332 197 M C 1.052 177.326 176.300 -0.043 0.000 1.166 197 M CA -0.484 54.803 55.300 -0.022 0.000 1.086 197 M CB 1.150 33.750 32.600 0.000 0.000 1.541 197 M HN 0.310 nan 8.290 nan 0.000 0.462 198 S N 0.864 116.528 115.700 -0.061 0.000 2.634 198 S HA 0.174 4.646 4.470 0.004 0.000 0.261 198 S C 0.677 175.179 174.600 -0.163 0.000 1.271 198 S CA -0.591 57.544 58.200 -0.108 0.000 0.985 198 S CB 0.742 63.890 63.200 -0.086 0.000 0.968 198 S HN 0.765 nan 8.310 nan 0.000 0.568 199 E N 0.592 120.620 120.200 -0.287 0.000 2.110 199 E HA -0.169 4.183 4.350 0.004 0.000 0.193 199 E C 1.818 178.332 176.600 -0.143 0.000 0.988 199 E CA 1.504 57.665 56.400 -0.398 0.000 0.804 199 E CB -0.191 29.162 29.700 -0.579 0.000 0.745 199 E HN 0.710 nan 8.360 nan 0.000 0.458 200 E N 0.885 121.026 120.200 -0.099 0.000 2.106 200 E HA -0.152 4.200 4.350 0.004 0.000 0.192 200 E C 1.760 178.352 176.600 -0.014 0.000 0.984 200 E CA 0.918 57.295 56.400 -0.038 0.000 0.806 200 E CB 0.011 29.690 29.700 -0.036 0.000 0.750 200 E HN 0.277 nan 8.360 nan 0.000 0.458 201 E N -0.136 120.050 120.200 -0.023 0.000 2.072 201 E HA -0.115 4.237 4.350 0.004 0.000 0.190 201 E C 1.854 178.466 176.600 0.020 0.000 0.982 201 E CA 0.566 56.964 56.400 -0.002 0.000 0.803 201 E CB -0.041 29.653 29.700 -0.011 0.000 0.755 201 E HN 0.134 nan 8.360 nan 0.000 0.453 202 I N 1.085 121.669 120.570 0.024 0.000 2.614 202 I HA -0.166 4.006 4.170 0.004 0.000 0.258 202 I C 1.928 178.099 176.117 0.090 0.000 1.189 202 I CA 0.497 61.838 61.300 0.069 0.000 1.462 202 I CB -0.046 38.020 38.000 0.109 0.000 1.092 202 I HN 0.090 nan 8.210 nan 0.000 0.442 203 L N 0.583 121.855 121.223 0.081 0.000 2.081 203 L HA -0.206 4.136 4.340 0.004 0.000 0.212 203 L C 2.143 179.059 176.870 0.077 0.000 1.080 203 L CA 1.958 56.854 54.840 0.092 0.000 0.754 203 L CB -0.762 41.340 42.059 0.072 0.000 0.893 203 L HN 0.250 nan 8.230 nan 0.000 0.433 204 E N -0.486 119.750 120.200 0.060 0.000 2.385 204 E HA 0.066 4.418 4.350 0.004 0.000 0.194 204 E C 0.613 177.248 176.600 0.059 0.000 1.013 204 E CA -0.029 56.403 56.400 0.054 0.000 0.866 204 E CB -0.125 29.600 29.700 0.041 0.000 0.832 204 E HN 0.341 nan 8.360 nan 0.000 0.500 205 L N 2.292 123.555 121.223 0.066 0.000 2.331 205 L HA 0.200 4.542 4.340 0.004 0.000 0.278 205 L C -0.516 176.399 176.870 0.074 0.000 1.106 205 L CA 0.094 54.977 54.840 0.071 0.000 0.824 205 L CB 0.540 42.643 42.059 0.074 0.000 1.142 205 L HN -0.198 nan 8.230 nan 0.000 0.443 206 N N 5.954 124.697 118.700 0.071 0.000 2.410 206 N HA 0.402 5.145 4.740 0.004 0.000 0.287 206 N C -1.041 174.506 175.510 0.062 0.000 1.044 206 N CA -0.405 52.682 53.050 0.062 0.000 0.881 206 N CB 2.097 40.613 38.487 0.049 0.000 1.405 206 N HN 0.526 nan 8.380 nan 0.000 0.490 207 I N 3.388 123.995 120.570 0.061 0.000 2.441 207 I HA 0.172 4.344 4.170 0.004 0.000 0.287 207 I C -1.719 174.396 176.117 -0.004 0.000 1.049 207 I CA -1.538 59.806 61.300 0.073 0.000 1.381 207 I CB 0.777 38.829 38.000 0.087 0.000 1.409 207 I HN 0.187 nan 8.210 nan 0.000 0.523 208 P HA 0.053 nan 4.420 nan 0.000 0.271 208 P C -0.344 176.892 177.300 -0.106 0.000 1.216 208 P CA -0.295 62.724 63.100 -0.134 0.000 0.776 208 P CB 0.382 31.911 31.700 -0.285 0.000 0.881 209 T N -1.970 112.531 114.554 -0.087 0.000 2.907 209 T HA 0.414 4.766 4.350 0.004 0.000 0.298 209 T C 1.159 175.821 174.700 -0.064 0.000 1.017 209 T CA 0.252 62.303 62.100 -0.081 0.000 1.118 209 T CB -0.026 68.805 68.868 -0.063 0.000 0.948 209 T HN 0.821 nan 8.240 nan 0.000 0.531 210 G N 1.165 109.936 108.800 -0.049 0.000 2.198 210 G HA2 -0.162 3.800 3.960 0.004 0.000 0.260 210 G HA3 -0.162 3.800 3.960 0.004 0.000 0.260 210 G C -0.053 174.829 174.900 -0.030 0.000 1.025 210 G CA 0.023 45.108 45.100 -0.026 0.000 0.769 210 G HN 1.175 nan 8.290 nan 0.000 0.507 211 V N 0.941 120.831 119.914 -0.040 0.000 2.407 211 V HA 0.430 4.552 4.120 0.004 0.000 0.291 211 V C -1.967 174.145 176.094 0.031 0.000 1.018 211 V CA -1.826 60.453 62.300 -0.035 0.000 0.842 211 V CB 2.139 33.873 31.823 -0.149 0.000 0.996 211 V HN 0.097 nan 8.190 nan 0.000 0.426 212 P HA 0.148 nan 4.420 nan 0.000 0.267 212 P C -0.824 176.532 177.300 0.093 0.000 1.209 212 P CA -0.132 62.983 63.100 0.025 0.000 0.763 212 P CB 0.514 32.189 31.700 -0.042 0.000 0.816 213 L N 6.080 127.350 121.223 0.079 0.000 2.294 213 L HA 0.388 4.730 4.340 0.004 0.000 0.283 213 L C -1.070 175.750 176.870 -0.083 0.000 1.015 213 L CA -0.444 54.411 54.840 0.024 0.000 0.831 213 L CB 1.273 43.401 42.059 0.115 0.000 1.217 213 L HN 0.031 nan 8.230 nan 0.000 0.420 214 V N 6.114 125.833 119.914 -0.325 0.000 2.394 214 V HA 0.373 4.495 4.120 0.004 0.000 0.282 214 V C -0.633 175.169 176.094 -0.487 0.000 1.031 214 V CA -0.456 61.624 62.300 -0.367 0.000 0.881 214 V CB 0.941 32.404 31.823 -0.600 0.000 0.982 214 V HN 0.573 nan 8.190 nan 0.000 0.451 215 Y N 2.474 122.657 120.300 -0.195 0.000 2.342 215 Y HA 0.462 5.014 4.550 0.003 0.000 0.334 215 Y C 0.641 176.479 175.900 -0.103 0.000 1.067 215 Y CA -0.593 57.377 58.100 -0.216 0.000 1.128 215 Y CB 1.533 39.889 38.460 -0.173 0.000 1.200 215 Y HN 0.598 nan 8.280 nan 0.000 0.464 216 E N 3.439 123.591 120.200 -0.079 0.000 2.166 216 E HA 0.393 4.745 4.350 0.004 0.000 0.275 216 E C -1.550 174.956 176.600 -0.156 0.000 0.941 216 E CA -0.584 55.830 56.400 0.024 0.000 0.784 216 E CB 1.400 31.140 29.700 0.066 0.000 1.115 216 E HN 0.364 nan 8.360 nan 0.000 0.399 217 F N 2.033 122.015 119.950 0.054 0.000 2.495 217 F HA 0.159 4.688 4.527 0.003 0.000 0.327 217 F C 0.674 176.363 175.800 -0.184 0.000 1.103 217 F CA -1.017 56.962 58.000 -0.035 0.000 0.949 217 F CB 1.209 40.175 39.000 -0.057 0.000 1.142 217 F HN 0.423 nan 8.300 nan 0.000 0.457 218 D N 0.966 121.370 120.400 0.006 0.000 2.398 218 D HA 0.045 4.687 4.640 0.004 0.000 0.264 218 D C 0.830 176.990 176.300 -0.234 0.000 1.263 218 D CA -0.237 53.718 54.000 -0.076 0.000 1.037 218 D CB 0.455 41.243 40.800 -0.019 0.000 1.101 218 D HN 0.478 nan 8.370 nan 0.000 0.551 219 E N -0.643 119.480 120.200 -0.129 0.000 2.338 219 E HA -0.107 4.245 4.350 0.004 0.000 0.197 219 E C 0.545 177.133 176.600 -0.020 0.000 1.007 219 E CA 0.557 56.887 56.400 -0.116 0.000 0.849 219 E CB -0.429 29.257 29.700 -0.023 0.000 0.774 219 E HN 0.429 nan 8.360 nan 0.000 0.506 220 N N 0.114 118.835 118.700 0.035 0.000 2.235 220 N HA 0.062 4.804 4.740 0.004 0.000 0.209 220 N C -0.365 175.353 175.510 0.347 0.000 1.122 220 N CA -0.137 53.025 53.050 0.186 0.000 0.845 220 N CB 0.089 38.653 38.487 0.128 0.000 1.004 220 N HN 0.022 nan 8.380 nan 0.000 0.499 221 F N 0.412 120.449 119.950 0.145 0.000 3.093 221 F HA -0.278 4.251 4.527 0.003 0.000 0.287 221 F C 0.718 176.747 175.800 0.382 0.000 0.882 221 F CA 0.578 58.721 58.000 0.239 0.000 1.063 221 F CB -1.634 37.387 39.000 0.035 0.000 1.097 221 F HN -0.011 nan 8.300 nan 0.000 0.604 222 K N 1.840 122.438 120.400 0.330 0.000 2.276 222 K HA 0.365 4.688 4.320 0.004 0.000 0.283 222 K C -2.455 174.248 176.600 0.170 0.000 1.044 222 K CA -1.629 54.806 56.287 0.247 0.000 0.944 222 K CB 0.970 33.543 32.500 0.122 0.000 1.012 222 K HN -0.221 nan 8.250 nan 0.000 0.472 223 P HA -0.024 nan 4.420 nan 0.000 0.267 223 P C -0.222 176.998 177.300 -0.134 0.000 1.205 223 P CA 0.182 63.116 63.100 -0.275 0.000 0.765 223 P CB 0.621 32.202 31.700 -0.199 0.000 0.828 224 L N 2.702 123.831 121.223 -0.156 0.000 2.286 224 L HA 0.209 4.551 4.340 0.004 0.000 0.203 224 L C 1.123 177.939 176.870 -0.090 0.000 1.068 224 L CA 0.913 55.702 54.840 -0.085 0.000 0.811 224 L CB -0.166 41.863 42.059 -0.050 0.000 0.989 224 L HN 0.433 nan 8.230 nan 0.000 0.467 225 K N 0.013 120.336 120.400 -0.129 0.000 2.607 225 K HA 0.494 4.816 4.320 0.004 0.000 0.287 225 K C -1.481 174.948 176.600 -0.285 0.000 0.996 225 K CA -1.016 55.195 56.287 -0.127 0.000 0.876 225 K CB 1.901 34.395 32.500 -0.010 0.000 1.496 225 K HN -0.172 nan 8.250 nan 0.000 0.415 226 R N 0.473 120.760 120.500 -0.355 0.000 2.668 226 R HA 0.508 4.850 4.340 0.004 0.000 0.272 226 R C -1.767 174.284 176.300 -0.415 0.000 1.019 226 R CA -0.661 55.011 56.100 -0.714 0.000 0.894 226 R CB 0.836 30.298 30.300 -1.396 0.000 1.228 226 R HN 0.837 nan 8.270 nan 0.000 0.460 227 Y N -0.990 119.058 120.300 -0.420 0.000 2.609 227 Y HA 0.617 5.169 4.550 0.004 0.000 0.336 227 Y C -1.641 174.088 175.900 -0.284 0.000 1.129 227 Y CA -1.542 56.359 58.100 -0.332 0.000 1.040 227 Y CB 0.838 39.205 38.460 -0.155 0.000 1.310 227 Y HN 0.401 nan 8.280 nan 0.000 0.460 228 Y N 1.886 122.252 120.300 0.109 0.000 2.320 228 Y HA 0.602 5.154 4.550 0.004 0.000 0.324 228 Y C -0.059 175.913 175.900 0.121 0.000 1.190 228 Y CA -1.346 56.786 58.100 0.054 0.000 1.215 228 Y CB 1.174 39.651 38.460 0.028 0.000 1.221 228 Y HN 0.523 nan 8.280 nan 0.000 0.486 229 L N 2.477 123.845 121.223 0.242 0.000 2.307 229 L HA 0.798 5.140 4.340 0.004 0.000 0.282 229 L C 0.576 177.513 176.870 0.112 0.000 1.051 229 L CA -0.282 54.657 54.840 0.165 0.000 0.804 229 L CB 1.076 43.188 42.059 0.089 0.000 1.197 229 L HN 0.908 nan 8.230 nan 0.000 0.431 230 G N 2.386 111.242 108.800 0.093 0.000 2.315 230 G HA2 -0.176 3.786 3.960 0.004 0.000 0.296 230 G HA3 -0.176 3.786 3.960 0.004 0.000 0.296 230 G C -1.392 173.535 174.900 0.046 0.000 1.289 230 G CA -0.842 44.290 45.100 0.055 0.000 0.996 230 G HN 0.600 nan 8.290 nan 0.000 0.487 231 N N 1.264 119.978 118.700 0.024 0.000 2.420 231 N HA 0.381 5.123 4.740 0.004 0.000 0.262 231 N C 1.537 177.055 175.510 0.012 0.000 1.144 231 N CA 0.760 53.820 53.050 0.018 0.000 0.952 231 N CB 1.378 39.871 38.487 0.009 0.000 1.081 231 N HN 1.038 nan 8.380 nan 0.000 0.480 232 A N 4.309 127.143 122.820 0.023 0.000 1.908 232 A HA -0.180 4.143 4.320 0.004 0.000 0.218 232 A C 1.585 179.173 177.584 0.007 0.000 1.181 232 A CA 1.511 53.563 52.037 0.026 0.000 0.627 232 A CB -0.238 18.784 19.000 0.037 0.000 0.818 232 A HN 0.710 nan 8.150 nan 0.000 0.445 233 D N -0.397 120.005 120.400 0.005 0.000 2.144 233 D HA -0.104 4.539 4.640 0.004 0.000 0.199 233 D C 1.989 178.281 176.300 -0.013 0.000 0.984 233 D CA 1.396 55.395 54.000 -0.001 0.000 0.834 233 D CB -0.301 40.500 40.800 0.001 0.000 0.955 233 D HN 0.663 nan 8.370 nan 0.000 0.465 234 E N -0.032 120.158 120.200 -0.017 0.000 2.047 234 E HA -0.100 4.252 4.350 0.004 0.000 0.191 234 E C 2.305 178.872 176.600 -0.054 0.000 0.987 234 E CA 0.514 56.897 56.400 -0.027 0.000 0.799 234 E CB -0.023 29.664 29.700 -0.021 0.000 0.752 234 E HN 0.294 nan 8.360 nan 0.000 0.449 235 I N 1.211 121.736 120.570 -0.075 0.000 2.179 235 I HA -0.267 3.905 4.170 0.004 0.000 0.242 235 I C 2.533 178.560 176.117 -0.150 0.000 1.088 235 I CA 1.084 62.290 61.300 -0.157 0.000 1.357 235 I CB -0.278 37.595 38.000 -0.212 0.000 1.051 235 I HN 0.076 nan 8.210 nan 0.000 0.409 236 A N 0.588 123.361 122.820 -0.077 0.000 1.930 236 A HA -0.090 4.233 4.320 0.004 0.000 0.217 236 A C 2.532 180.096 177.584 -0.034 0.000 1.175 236 A CA 1.628 53.641 52.037 -0.040 0.000 0.627 236 A CB -0.765 18.235 19.000 -0.000 0.000 0.815 236 A HN 0.421 nan 8.150 nan 0.000 0.443 237 A N 0.098 122.899 122.820 -0.032 0.000 1.877 237 A HA -0.176 4.146 4.320 0.004 0.000 0.216 237 A C 2.086 179.651 177.584 -0.032 0.000 1.186 237 A CA 1.861 53.883 52.037 -0.024 0.000 0.620 237 A CB -0.458 18.531 19.000 -0.019 0.000 0.822 237 A HN 0.519 nan 8.150 nan 0.000 0.443 238 K N -0.331 120.037 120.400 -0.053 0.000 2.209 238 K HA -0.015 4.307 4.320 0.004 0.000 0.204 238 K C 1.998 178.563 176.600 -0.059 0.000 1.048 238 K CA 0.953 57.205 56.287 -0.058 0.000 0.940 238 K CB -0.252 32.199 32.500 -0.083 0.000 0.729 238 K HN 0.458 nan 8.250 nan 0.000 0.451 239 A N 1.318 124.094 122.820 -0.073 0.000 2.119 239 A HA 0.146 4.468 4.320 0.004 0.000 0.217 239 A C 1.214 178.793 177.584 -0.008 0.000 1.153 239 A CA 0.696 52.704 52.037 -0.049 0.000 0.692 239 A CB -0.280 18.690 19.000 -0.050 0.000 0.799 239 A HN 0.309 nan 8.150 nan 0.000 0.458 240 A N 0.000 122.816 122.820 -0.006 0.000 2.254 240 A HA 0.000 4.322 4.320 0.004 0.000 0.244 240 A CA 0.000 52.042 52.037 0.008 0.000 0.836 240 A CB 0.000 19.003 19.000 0.005 0.000 0.831 240 A HN 0.000 nan 8.150 nan 0.000 0.486