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 3iou_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA MATLEKLMKA FESLKSFQXX XXXXXXXXXX DATA SEQUENCE XXQQPPPPPP PPPPPQ 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.588 176.600 -0.020 0.000 0.988 1 K CA 0.000 56.291 56.287 0.006 0.000 0.838 1 K CB 0.000 32.523 32.500 0.039 0.000 1.064 2 I N -2.028 118.536 120.570 -0.011 0.000 3.511 2 I HA 0.436 4.606 4.170 -0.001 0.000 0.314 2 I C 0.490 176.602 176.117 -0.008 0.000 1.231 2 I CA -1.096 60.192 61.300 -0.020 0.000 0.989 2 I CB 0.864 38.849 38.000 -0.024 0.000 1.331 2 I HN 0.127 nan 8.210 nan 0.000 0.465 3 E N 0.519 120.714 120.200 -0.009 0.000 2.928 3 E HA 0.262 4.612 4.350 -0.001 0.000 0.352 3 E C 0.174 176.762 176.600 -0.020 0.000 0.523 3 E CA 0.293 56.685 56.400 -0.014 0.000 2.011 3 E CB 0.015 29.709 29.700 -0.009 0.000 1.898 3 E HN 0.683 nan 8.360 nan 0.000 0.516 4 E N -1.728 118.463 120.200 -0.016 0.000 3.108 4 E HA -0.093 4.257 4.350 -0.001 0.000 0.187 4 E C 0.985 177.584 176.600 -0.002 0.000 0.979 4 E CA 1.044 57.438 56.400 -0.009 0.000 2.237 4 E CB -1.696 27.998 29.700 -0.009 0.000 1.657 4 E HN 0.417 nan 8.360 nan 0.000 0.607 5 G N 1.796 110.596 108.800 -0.001 0.000 3.189 5 G HA2 0.344 4.304 3.960 -0.001 0.000 0.225 5 G HA3 0.344 4.304 3.960 -0.001 0.000 0.225 5 G C -0.061 174.844 174.900 0.007 0.000 1.159 5 G CA 0.615 45.716 45.100 0.001 0.000 0.763 5 G HN 0.115 nan 8.290 nan 0.000 0.549 6 K N -0.286 120.122 120.400 0.012 0.000 2.546 6 K HA 0.589 4.908 4.320 -0.001 0.000 0.264 6 K C -1.179 175.431 176.600 0.016 0.000 0.937 6 K CA -0.778 55.525 56.287 0.025 0.000 0.833 6 K CB 2.093 34.606 32.500 0.022 0.000 1.378 6 K HN -0.073 nan 8.250 nan 0.000 0.432 7 L N 1.286 122.521 121.223 0.021 0.000 2.360 7 L HA 0.656 4.996 4.340 -0.001 0.000 0.271 7 L C -0.626 176.223 176.870 -0.037 0.000 1.057 7 L CA -1.278 53.538 54.840 -0.040 0.000 0.803 7 L CB 1.648 43.636 42.059 -0.119 0.000 1.207 7 L HN 0.404 nan 8.230 nan 0.000 0.445 8 V N 4.431 124.312 119.914 -0.055 0.000 2.409 8 V HA 0.488 4.608 4.120 -0.001 0.000 0.290 8 V C -0.273 175.804 176.094 -0.029 0.000 1.017 8 V CA -0.227 62.071 62.300 -0.003 0.000 0.841 8 V CB 1.432 33.284 31.823 0.048 0.000 1.003 8 V HN 0.525 nan 8.190 nan 0.000 0.426 9 I N 6.553 127.153 120.570 0.051 0.000 2.428 9 I HA 0.487 4.656 4.170 -0.001 0.000 0.296 9 I C -0.790 175.563 176.117 0.394 0.000 0.985 9 I CA -0.390 60.980 61.300 0.117 0.000 1.260 9 I CB 1.449 39.512 38.000 0.104 0.000 1.389 9 I HN 0.490 nan 8.210 nan 0.000 0.484 10 W N 6.476 127.834 121.300 0.096 0.000 2.666 10 W HA 0.722 5.382 4.660 -0.000 0.000 0.334 10 W C -0.459 176.175 176.519 0.192 0.000 1.051 10 W CA -1.021 56.381 57.345 0.096 0.000 1.224 10 W CB 1.305 30.797 29.460 0.053 0.000 1.405 10 W HN 0.204 nan 8.180 nan 0.000 0.513 11 I N 3.044 123.815 120.570 0.335 0.000 2.827 11 I HA 0.251 4.421 4.170 -0.001 0.000 0.298 11 I C -0.143 176.101 176.117 0.212 0.000 1.235 11 I CA -0.881 60.592 61.300 0.289 0.000 1.021 11 I CB 1.640 39.678 38.000 0.064 0.000 1.259 11 I HN 0.236 nan 8.210 nan 0.000 0.427 12 N N 3.764 122.650 118.700 0.311 0.000 2.293 12 N HA 0.007 4.747 4.740 -0.001 0.000 0.253 12 N C 0.778 176.379 175.510 0.151 0.000 1.248 12 N CA 1.011 54.224 53.050 0.270 0.000 0.845 12 N CB 1.306 39.916 38.487 0.205 0.000 1.073 12 N HN 0.799 nan 8.380 nan 0.000 0.464 13 G N 1.521 110.406 108.800 0.142 0.000 3.155 13 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.213 13 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.213 13 G C 0.467 175.511 174.900 0.240 0.000 1.196 13 G CA 0.254 45.473 45.100 0.199 0.000 0.846 13 G HN 0.768 nan 8.290 nan 0.000 0.516 14 D N -1.237 119.269 120.400 0.177 0.000 2.479 14 D HA 0.077 4.717 4.640 -0.001 0.000 0.221 14 D C 0.839 177.219 176.300 0.132 0.000 1.104 14 D CA -0.036 54.049 54.000 0.142 0.000 0.849 14 D CB 0.251 41.103 40.800 0.086 0.000 1.072 14 D HN -0.083 nan 8.370 nan 0.000 0.502 15 K N 0.936 121.421 120.400 0.141 0.000 2.202 15 K HA 0.451 4.771 4.320 -0.001 0.000 0.264 15 K C 0.901 177.590 176.600 0.148 0.000 1.010 15 K CA -0.265 56.085 56.287 0.105 0.000 0.940 15 K CB 1.052 33.585 32.500 0.054 0.000 0.983 15 K HN 0.121 nan 8.250 nan 0.000 0.475 16 G N 2.666 111.495 108.800 0.048 0.000 3.003 16 G HA2 0.001 3.960 3.960 -0.001 0.000 0.266 16 G HA3 0.001 3.960 3.960 -0.001 0.000 0.266 16 G C 0.854 175.720 174.900 -0.056 0.000 0.755 16 G CA -0.090 44.992 45.100 -0.030 0.000 2.061 16 G HN 0.697 nan 8.290 nan 0.000 0.599 17 Y N -0.327 119.934 120.300 -0.065 0.000 2.373 17 Y HA -0.071 4.478 4.550 -0.001 0.000 0.293 17 Y C 2.087 177.962 175.900 -0.040 0.000 1.129 17 Y CA 0.882 58.937 58.100 -0.074 0.000 1.226 17 Y CB -0.451 37.973 38.460 -0.061 0.000 1.000 17 Y HN 0.360 nan 8.280 nan 0.000 0.549 18 N N 1.024 119.335 118.700 -0.647 0.000 2.104 18 N HA -0.140 4.599 4.740 -0.001 0.000 0.190 18 N C 2.151 177.573 175.510 -0.146 0.000 1.024 18 N CA 1.565 54.378 53.050 -0.396 0.000 0.853 18 N CB -0.561 37.670 38.487 -0.426 0.000 1.008 18 N HN 0.584 nan 8.380 nan 0.000 0.424 19 G N 0.859 109.587 108.800 -0.119 0.000 2.408 19 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.217 19 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.217 19 G C 1.455 176.355 174.900 -0.000 0.000 1.150 19 G CA 0.372 45.443 45.100 -0.048 0.000 0.776 19 G HN 0.160 nan 8.290 nan 0.000 0.542 20 L N 1.285 122.514 121.223 0.010 0.000 2.027 20 L HA 0.213 4.552 4.340 -0.001 0.000 0.206 20 L C 3.038 180.001 176.870 0.156 0.000 1.074 20 L CA 2.106 56.996 54.840 0.084 0.000 0.745 20 L CB -0.613 41.461 42.059 0.025 0.000 0.898 20 L HN 0.210 nan 8.230 nan 0.000 0.433 21 A N -1.237 121.659 122.820 0.126 0.000 2.070 21 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 21 A C 2.164 179.819 177.584 0.119 0.000 1.159 21 A CA 1.517 53.638 52.037 0.140 0.000 0.656 21 A CB -0.547 18.532 19.000 0.132 0.000 0.800 21 A HN 0.481 nan 8.150 nan 0.000 0.453 22 E N -0.160 120.088 120.200 0.080 0.000 2.208 22 E HA -0.043 4.307 4.350 -0.001 0.000 0.193 22 E C 2.000 178.666 176.600 0.109 0.000 0.988 22 E CA 0.886 57.327 56.400 0.070 0.000 0.828 22 E CB -0.295 29.421 29.700 0.027 0.000 0.763 22 E HN 0.349 nan 8.360 nan 0.000 0.478 23 V N 0.038 120.036 119.914 0.140 0.000 2.307 23 V HA -0.165 3.955 4.120 -0.001 0.000 0.245 23 V C 2.343 178.624 176.094 0.312 0.000 1.045 23 V CA 1.657 64.068 62.300 0.185 0.000 1.024 23 V CB -1.228 30.666 31.823 0.119 0.000 0.651 23 V HN 0.353 nan 8.190 nan 0.000 0.449 24 G N 1.975 110.979 108.800 0.341 0.000 2.732 24 G HA2 -0.394 3.566 3.960 -0.001 0.000 0.222 24 G HA3 -0.394 3.566 3.960 -0.001 0.000 0.222 24 G C 1.531 176.600 174.900 0.282 0.000 1.203 24 G CA 1.777 47.083 45.100 0.344 0.000 0.780 24 G HN 0.571 nan 8.290 nan 0.000 0.621 25 K N 0.125 120.634 120.400 0.182 0.000 2.025 25 K HA 0.007 4.327 4.320 -0.001 0.000 0.207 25 K C 2.160 178.836 176.600 0.126 0.000 1.049 25 K CA 1.115 57.476 56.287 0.122 0.000 0.933 25 K CB -0.511 32.039 32.500 0.083 0.000 0.714 25 K HN 0.146 nan 8.250 nan 0.000 0.438 26 K N 0.576 121.072 120.400 0.159 0.000 2.280 26 K HA -0.075 4.244 4.320 -0.001 0.000 0.202 26 K C 1.982 178.741 176.600 0.265 0.000 1.047 26 K CA 0.794 57.186 56.287 0.174 0.000 0.942 26 K CB -0.338 32.256 32.500 0.156 0.000 0.739 26 K HN 0.255 nan 8.250 nan 0.000 0.457 27 F N 1.735 121.750 119.950 0.108 0.000 2.219 27 F HA -0.000 4.526 4.527 -0.001 0.000 0.294 27 F C 2.228 177.997 175.800 -0.051 0.000 1.086 27 F CA 0.995 58.957 58.000 -0.063 0.000 1.330 27 F CB -0.196 38.717 39.000 -0.146 0.000 1.047 27 F HN 0.028 nan 8.300 nan 0.000 0.495 28 E N 0.364 120.435 120.200 -0.214 0.000 2.209 28 E HA -0.270 4.080 4.350 -0.001 0.000 0.196 28 E C 1.859 178.343 176.600 -0.193 0.000 0.993 28 E CA 1.182 57.412 56.400 -0.283 0.000 0.819 28 E CB -0.034 29.636 29.700 -0.051 0.000 0.745 28 E HN 0.291 nan 8.360 nan 0.000 0.477 29 K N 0.386 120.738 120.400 -0.080 0.000 2.217 29 K HA -0.080 4.240 4.320 -0.001 0.000 0.202 29 K C 1.536 178.113 176.600 -0.038 0.000 1.051 29 K CA 1.202 57.470 56.287 -0.031 0.000 0.952 29 K CB 0.204 32.718 32.500 0.025 0.000 0.736 29 K HN 0.060 nan 8.250 nan 0.000 0.453 30 D N -1.749 118.622 120.400 -0.049 0.000 2.366 30 D HA 0.069 4.708 4.640 -0.001 0.000 0.205 30 D C 0.618 176.871 176.300 -0.079 0.000 1.022 30 D CA 0.858 54.858 54.000 0.000 0.000 0.868 30 D CB 0.750 41.649 40.800 0.165 0.000 0.953 30 D HN 0.132 nan 8.370 nan 0.000 0.514 31 T N -2.388 112.020 114.554 -0.242 0.000 2.989 31 T HA 0.313 4.662 4.350 -0.001 0.000 0.250 31 T C 1.448 176.008 174.700 -0.234 0.000 0.981 31 T CA 0.499 62.438 62.100 -0.268 0.000 0.980 31 T CB 1.828 70.414 68.868 -0.471 0.000 1.133 31 T HN 0.120 nan 8.240 nan 0.000 0.489 32 G N 1.755 110.396 108.800 -0.265 0.000 2.213 32 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.226 32 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.226 32 G C 0.053 174.847 174.900 -0.176 0.000 0.992 32 G CA -0.391 44.606 45.100 -0.170 0.000 0.632 32 G HN 0.451 nan 8.290 nan 0.000 0.511 33 I N 2.947 123.348 120.570 -0.281 0.000 2.406 33 I HA 0.208 4.377 4.170 -0.001 0.000 0.293 33 I C 1.134 177.194 176.117 -0.094 0.000 1.101 33 I CA -0.469 60.730 61.300 -0.169 0.000 1.334 33 I CB 0.267 38.191 38.000 -0.128 0.000 1.421 33 I HN 0.486 nan 8.210 nan 0.000 0.513 34 K N 6.125 126.513 120.400 -0.019 0.000 2.350 34 K HA 0.443 4.763 4.320 -0.001 0.000 0.279 34 K C -1.085 175.566 176.600 0.085 0.000 1.027 34 K CA -0.420 55.885 56.287 0.030 0.000 0.969 34 K CB 1.203 33.716 32.500 0.021 0.000 0.954 34 K HN 0.296 nan 8.250 nan 0.000 0.474 35 V N 3.404 123.391 119.914 0.122 0.000 2.444 35 V HA 0.250 4.370 4.120 -0.001 0.000 0.294 35 V C -0.738 175.415 176.094 0.098 0.000 1.022 35 V CA -0.757 61.613 62.300 0.118 0.000 0.850 35 V CB 1.909 33.842 31.823 0.182 0.000 0.992 35 V HN 0.964 nan 8.190 nan 0.000 0.426 36 T N 4.326 118.929 114.554 0.081 0.000 2.792 36 T HA 0.582 4.932 4.350 -0.001 0.000 0.280 36 T C -0.374 174.400 174.700 0.123 0.000 0.990 36 T CA -0.452 61.708 62.100 0.099 0.000 0.960 36 T CB 1.650 70.574 68.868 0.094 0.000 0.939 36 T HN 0.317 nan 8.240 nan 0.000 0.439 37 V N 3.708 123.703 119.914 0.134 0.000 2.370 37 V HA 0.448 4.568 4.120 -0.001 0.000 0.283 37 V C 0.080 176.232 176.094 0.097 0.000 1.023 37 V CA -0.713 61.679 62.300 0.153 0.000 0.857 37 V CB 1.385 33.315 31.823 0.178 0.000 0.985 37 V HN 0.843 nan 8.190 nan 0.000 0.443 38 E N 2.207 122.473 120.200 0.110 0.000 2.212 38 E HA 0.469 4.818 4.350 -0.001 0.000 0.268 38 E C -0.748 175.750 176.600 -0.169 0.000 0.902 38 E CA -0.719 55.644 56.400 -0.062 0.000 0.779 38 E CB 1.786 31.403 29.700 -0.139 0.000 1.172 38 E HN 0.977 nan 8.360 nan 0.000 0.409 39 H N 0.562 119.373 119.070 -0.431 0.000 2.439 39 H HA 0.447 5.003 4.556 -0.001 0.000 0.239 39 H C -2.527 172.585 175.328 -0.361 0.000 1.432 39 H CA -2.440 53.367 56.048 -0.401 0.000 1.373 39 H CB 0.104 29.559 29.762 -0.513 0.000 1.463 39 H HN 0.093 nan 8.280 nan 0.000 0.530 40 P HA 0.089 nan 4.420 nan 0.000 0.283 40 P C -0.295 176.762 177.300 -0.404 0.000 1.412 40 P CA -0.384 62.364 63.100 -0.588 0.000 0.912 40 P CB 0.774 31.883 31.700 -0.985 0.000 1.132 41 D N 3.388 123.580 120.400 -0.347 0.000 2.973 41 D HA -0.175 4.464 4.640 -0.001 0.000 0.214 41 D C 0.551 176.752 176.300 -0.164 0.000 1.079 41 D CA 1.090 54.962 54.000 -0.213 0.000 0.797 41 D CB 0.354 41.042 40.800 -0.187 0.000 1.168 41 D HN 0.226 nan 8.370 nan 0.000 0.515 42 K N 1.491 121.831 120.400 -0.101 0.000 3.209 42 K HA -0.231 4.089 4.320 -0.001 0.000 0.289 42 K C 1.222 177.757 176.600 -0.108 0.000 1.191 42 K CA 0.951 57.185 56.287 -0.088 0.000 0.851 42 K CB -2.079 30.377 32.500 -0.074 0.000 1.242 42 K HN 0.553 nan 8.250 nan 0.000 0.480 43 L N 0.275 121.418 121.223 -0.134 0.000 2.043 43 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 43 L C 2.320 179.168 176.870 -0.037 0.000 1.075 43 L CA 2.418 57.226 54.840 -0.053 0.000 0.752 43 L CB -0.739 41.312 42.059 -0.014 0.000 0.891 43 L HN 0.282 nan 8.230 nan 0.000 0.432 44 E N 0.578 120.548 120.200 -0.383 0.000 2.265 44 E HA -0.289 4.061 4.350 -0.001 0.000 0.196 44 E C 1.750 178.272 176.600 -0.130 0.000 0.996 44 E CA 1.776 57.860 56.400 -0.527 0.000 0.832 44 E CB -0.164 28.715 29.700 -1.368 0.000 0.756 44 E HN 0.797 nan 8.360 nan 0.000 0.491 45 E N 0.774 120.922 120.200 -0.086 0.000 2.127 45 E HA 0.065 4.415 4.350 -0.001 0.000 0.191 45 E C 1.960 178.575 176.600 0.025 0.000 0.964 45 E CA 0.694 57.084 56.400 -0.017 0.000 0.832 45 E CB 0.204 29.883 29.700 -0.037 0.000 0.790 45 E HN 0.147 nan 8.360 nan 0.000 0.465 46 K N -0.216 120.208 120.400 0.040 0.000 2.057 46 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 46 K C 2.011 178.699 176.600 0.148 0.000 1.049 46 K CA 1.183 57.519 56.287 0.082 0.000 0.931 46 K CB -0.331 32.215 32.500 0.078 0.000 0.714 46 K HN 0.114 nan 8.250 nan 0.000 0.440 47 F N 2.471 122.459 119.950 0.064 0.000 2.043 47 F HA -0.211 4.316 4.527 -0.000 0.000 0.297 47 F C -1.201 174.468 175.800 -0.218 0.000 1.118 47 F CA 1.542 59.496 58.000 -0.077 0.000 1.202 47 F CB -1.252 37.607 39.000 -0.235 0.000 0.965 47 F HN -0.006 nan 8.300 nan 0.000 0.482 48 P HA -0.224 nan 4.420 nan 0.000 0.215 48 P C 1.518 178.636 177.300 -0.303 0.000 1.157 48 P CA 2.205 65.083 63.100 -0.370 0.000 0.874 48 P CB -0.145 31.508 31.700 -0.079 0.000 0.790 49 Q N -0.659 119.041 119.800 -0.167 0.000 2.118 49 Q HA -0.180 4.159 4.340 -0.001 0.000 0.211 49 Q C 2.010 177.910 176.000 -0.168 0.000 0.998 49 Q CA 2.396 58.123 55.803 -0.126 0.000 0.872 49 Q CB -1.184 27.518 28.738 -0.060 0.000 0.925 49 Q HN 0.246 nan 8.270 nan 0.000 0.414 50 V N -3.346 116.441 119.914 -0.211 0.000 2.500 50 V HA 0.151 4.271 4.120 -0.001 0.000 0.243 50 V C 2.063 177.923 176.094 -0.389 0.000 1.039 50 V CA 1.008 63.171 62.300 -0.228 0.000 1.053 50 V CB -1.299 30.452 31.823 -0.119 0.000 0.695 50 V HN 0.271 nan 8.190 nan 0.000 0.463 51 A N 1.179 123.574 122.820 -0.708 0.000 1.948 51 A HA 0.023 4.342 4.320 -0.001 0.000 0.220 51 A C 2.121 179.411 177.584 -0.490 0.000 1.177 51 A CA 2.175 53.706 52.037 -0.844 0.000 0.636 51 A CB -0.879 17.133 19.000 -1.646 0.000 0.815 51 A HN 1.026 nan 8.150 nan 0.000 0.449 52 A N -0.599 121.985 122.820 -0.393 0.000 2.412 52 A HA 0.374 4.694 4.320 -0.001 0.000 0.253 52 A C 1.378 178.853 177.584 -0.182 0.000 1.334 52 A CA 1.158 53.044 52.037 -0.252 0.000 0.929 52 A CB -0.762 18.113 19.000 -0.209 0.000 0.983 52 A HN 0.731 nan 8.150 nan 0.000 0.508 53 T N -6.223 108.220 114.554 -0.184 0.000 3.041 53 T HA 0.440 4.789 4.350 -0.001 0.000 0.276 53 T C 1.006 175.633 174.700 -0.121 0.000 0.948 53 T CA 0.861 62.882 62.100 -0.132 0.000 0.885 53 T CB 0.280 69.079 68.868 -0.114 0.000 1.175 53 T HN 1.607 nan 8.240 nan 0.000 0.529 54 G N 0.760 109.472 108.800 -0.148 0.000 2.226 54 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.176 54 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.176 54 G C -0.599 174.222 174.900 -0.131 0.000 1.042 54 G CA 0.045 45.069 45.100 -0.127 0.000 0.732 54 G HN 0.531 nan 8.290 nan 0.000 0.494 55 D N -1.157 119.137 120.400 -0.177 0.000 4.018 55 D HA 0.701 5.341 4.640 -0.001 0.000 0.260 55 D C 1.213 177.363 176.300 -0.250 0.000 1.574 55 D CA 1.463 55.361 54.000 -0.171 0.000 1.019 55 D CB 0.124 40.844 40.800 -0.134 0.000 1.362 55 D HN 1.457 nan 8.370 nan 0.000 0.648 56 G N 0.567 109.198 108.800 -0.282 0.000 2.693 56 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.226 56 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.226 56 G C -2.475 172.112 174.900 -0.521 0.000 1.354 56 G CA -0.266 44.559 45.100 -0.457 0.000 0.873 56 G HN 0.407 nan 8.290 nan 0.000 0.562 57 P HA 0.244 nan 4.420 nan 0.000 0.293 57 P C 0.200 177.290 177.300 -0.350 0.000 1.298 57 P CA 0.134 62.786 63.100 -0.745 0.000 0.757 57 P CB 0.858 31.827 31.700 -1.219 0.000 1.262 58 D N -1.283 118.968 120.400 -0.249 0.000 2.323 58 D HA 0.079 4.719 4.640 -0.001 0.000 0.218 58 D C 0.570 176.779 176.300 -0.151 0.000 0.973 58 D CA 0.602 54.505 54.000 -0.163 0.000 0.890 58 D CB 0.471 41.195 40.800 -0.126 0.000 1.011 58 D HN 0.300 nan 8.370 nan 0.000 0.499 59 I N -1.386 119.079 120.570 -0.175 0.000 2.769 59 I HA 0.520 4.690 4.170 -0.001 0.000 0.298 59 I C -1.511 174.510 176.117 -0.160 0.000 1.128 59 I CA -1.004 60.202 61.300 -0.157 0.000 1.031 59 I CB 2.541 40.447 38.000 -0.157 0.000 1.235 59 I HN -0.271 nan 8.210 nan 0.000 0.423 60 I N 4.745 125.205 120.570 -0.183 0.000 2.647 60 I HA 0.611 4.781 4.170 -0.001 0.000 0.295 60 I C -1.811 174.361 176.117 0.092 0.000 1.078 60 I CA -0.562 60.669 61.300 -0.116 0.000 1.048 60 I CB 1.904 39.543 38.000 -0.602 0.000 1.239 60 I HN 0.534 nan 8.210 nan 0.000 0.421 61 F N 7.174 127.296 119.950 0.286 0.000 2.411 61 F HA 0.570 5.097 4.527 -0.000 0.000 0.352 61 F C -0.430 175.709 175.800 0.565 0.000 1.123 61 F CA 0.033 58.251 58.000 0.363 0.000 1.044 61 F CB 1.068 40.219 39.000 0.252 0.000 1.135 61 F HN 0.385 nan 8.300 nan 0.000 0.461 62 W N 1.798 123.324 121.300 0.377 0.000 2.937 62 W HA 0.613 5.273 4.660 -0.000 0.000 0.360 62 W C -1.375 175.130 176.519 -0.023 0.000 1.215 62 W CA -1.304 56.215 57.345 0.289 0.000 1.183 62 W CB 1.514 31.270 29.460 0.495 0.000 1.458 62 W HN 0.524 nan 8.180 nan 0.000 0.574 63 A N 1.126 123.780 122.820 -0.276 0.000 2.477 63 A HA 0.095 4.415 4.320 -0.001 0.000 0.246 63 A C 0.917 178.467 177.584 -0.055 0.000 1.078 63 A CA 0.951 52.886 52.037 -0.171 0.000 0.770 63 A CB -0.095 18.767 19.000 -0.229 0.000 1.011 63 A HN 0.820 nan 8.150 nan 0.000 0.494 64 H N 1.298 120.219 119.070 -0.248 0.000 2.460 64 H HA -0.207 4.348 4.556 -0.001 0.000 0.297 64 H C 1.217 176.554 175.328 0.016 0.000 1.103 64 H CA 1.680 57.598 56.048 -0.216 0.000 1.292 64 H CB -0.041 29.614 29.762 -0.177 0.000 1.376 64 H HN 0.718 nan 8.280 nan 0.000 0.531 65 D N 0.865 120.795 120.400 -0.783 0.000 2.149 65 D HA -0.224 4.416 4.640 -0.001 0.000 0.198 65 D C 2.166 178.361 176.300 -0.176 0.000 0.990 65 D CA 1.262 54.922 54.000 -0.566 0.000 0.839 65 D CB -0.424 40.126 40.800 -0.416 0.000 0.948 65 D HN 0.373 nan 8.370 nan 0.000 0.460 66 R N -1.207 119.291 120.500 -0.004 0.000 2.276 66 R HA 0.152 4.491 4.340 -0.001 0.000 0.196 66 R C 1.566 177.695 176.300 -0.285 0.000 0.961 66 R CA 0.124 56.170 56.100 -0.090 0.000 1.024 66 R CB -0.569 29.753 30.300 0.038 0.000 0.940 66 R HN 0.055 nan 8.270 nan 0.000 0.480 67 F N -0.850 118.943 119.950 -0.261 0.000 2.502 67 F HA 0.195 4.722 4.527 -0.000 0.000 0.298 67 F C 2.119 177.866 175.800 -0.089 0.000 1.111 67 F CA 0.997 58.908 58.000 -0.148 0.000 1.445 67 F CB -0.603 38.428 39.000 0.051 0.000 1.081 67 F HN 0.149 nan 8.300 nan 0.000 0.558 68 G N -0.161 108.692 108.800 0.089 0.000 2.414 68 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.215 68 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.215 68 G C 2.140 177.018 174.900 -0.036 0.000 1.188 68 G CA 0.757 45.942 45.100 0.142 0.000 0.783 68 G HN 0.453 nan 8.290 nan 0.000 0.537 69 G N 0.221 108.952 108.800 -0.114 0.000 2.556 69 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.220 69 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.220 69 G C 1.657 176.533 174.900 -0.039 0.000 1.156 69 G CA 1.426 46.454 45.100 -0.121 0.000 0.766 69 G HN 0.403 nan 8.290 nan 0.000 0.583 70 Y N 1.063 121.300 120.300 -0.104 0.000 2.133 70 Y HA 0.156 4.706 4.550 -0.001 0.000 0.287 70 Y C 3.181 178.956 175.900 -0.208 0.000 1.134 70 Y CA 0.115 58.130 58.100 -0.142 0.000 1.133 70 Y CB -1.347 37.001 38.460 -0.186 0.000 0.987 70 Y HN 0.276 nan 8.280 nan 0.000 0.502 71 A N -0.081 122.659 122.820 -0.132 0.000 1.908 71 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 71 A C 2.277 179.575 177.584 -0.476 0.000 1.181 71 A CA 1.803 53.640 52.037 -0.334 0.000 0.627 71 A CB -0.701 18.001 19.000 -0.497 0.000 0.818 71 A HN 0.393 nan 8.150 nan 0.000 0.445 72 Q N -0.097 119.337 119.800 -0.610 0.000 2.050 72 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 72 Q C 2.123 178.040 176.000 -0.138 0.000 0.980 72 Q CA 1.679 57.281 55.803 -0.336 0.000 0.840 72 Q CB -0.404 28.270 28.738 -0.108 0.000 0.898 72 Q HN 0.578 nan 8.270 nan 0.000 0.424 73 S N -0.468 115.172 115.700 -0.100 0.000 2.584 73 S HA -0.001 4.468 4.470 -0.001 0.000 0.240 73 S C 0.989 175.540 174.600 -0.081 0.000 0.975 73 S CA 0.662 58.825 58.200 -0.062 0.000 0.949 73 S CB -0.475 62.709 63.200 -0.028 0.000 0.761 73 S HN 0.653 nan 8.310 nan 0.000 0.536 74 G N 0.899 109.639 108.800 -0.100 0.000 2.249 74 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.273 74 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.273 74 G C 0.493 175.339 174.900 -0.090 0.000 1.036 74 G CA 0.515 45.562 45.100 -0.087 0.000 0.824 74 G HN 0.548 nan 8.290 nan 0.000 0.504 75 L N -1.446 119.721 121.223 -0.094 0.000 2.463 75 L HA 0.385 4.725 4.340 -0.001 0.000 0.219 75 L C 1.488 178.311 176.870 -0.079 0.000 1.088 75 L CA 0.239 55.007 54.840 -0.121 0.000 0.849 75 L CB 0.003 41.958 42.059 -0.174 0.000 1.012 75 L HN 0.222 nan 8.230 nan 0.000 0.468 76 L N -0.123 121.069 121.223 -0.051 0.000 2.344 76 L HA 0.608 4.947 4.340 -0.001 0.000 0.272 76 L C 0.174 177.041 176.870 -0.005 0.000 1.035 76 L CA -0.629 54.196 54.840 -0.025 0.000 0.807 76 L CB 1.420 43.470 42.059 -0.014 0.000 1.237 76 L HN -0.110 nan 8.230 nan 0.000 0.442 77 A N 1.260 124.091 122.820 0.020 0.000 2.310 77 A HA 0.282 4.602 4.320 -0.001 0.000 0.299 77 A C -0.116 177.503 177.584 0.058 0.000 1.147 77 A CA -0.446 51.610 52.037 0.032 0.000 0.818 77 A CB 0.568 19.589 19.000 0.035 0.000 1.096 77 A HN 0.788 nan 8.150 nan 0.000 0.495 78 E N 1.761 121.993 120.200 0.054 0.000 2.220 78 E HA 0.287 4.637 4.350 -0.001 0.000 0.272 78 E C -0.804 175.840 176.600 0.073 0.000 1.099 78 E CA -0.300 56.139 56.400 0.066 0.000 0.907 78 E CB -0.112 29.623 29.700 0.059 0.000 1.022 78 E HN 0.469 nan 8.360 nan 0.000 0.428 79 I N 2.100 122.720 120.570 0.083 0.000 2.392 79 I HA 0.310 4.479 4.170 -0.001 0.000 0.295 79 I C -0.007 176.159 176.117 0.081 0.000 0.985 79 I CA -0.695 60.669 61.300 0.107 0.000 1.221 79 I CB 1.859 39.968 38.000 0.182 0.000 1.366 79 I HN 0.272 nan 8.210 nan 0.000 0.467 80 T N 2.491 117.102 114.554 0.095 0.000 3.053 80 T HA 0.560 4.910 4.350 -0.001 0.000 0.363 80 T C -2.621 172.142 174.700 0.106 0.000 1.239 80 T CA -1.876 60.267 62.100 0.073 0.000 1.071 80 T CB 0.315 69.213 68.868 0.050 0.000 1.089 80 T HN 0.406 nan 8.240 nan 0.000 0.527 81 P HA 0.145 nan 4.420 nan 0.000 0.269 81 P C 0.247 177.645 177.300 0.163 0.000 1.252 81 P CA -0.262 62.978 63.100 0.234 0.000 0.780 81 P CB 0.345 32.353 31.700 0.513 0.000 0.829 82 D N 4.692 125.150 120.400 0.096 0.000 2.554 82 D HA -0.078 4.561 4.640 -0.001 0.000 0.251 82 D C 0.244 176.635 176.300 0.153 0.000 1.213 82 D CA 0.352 54.398 54.000 0.077 0.000 0.900 82 D CB 0.357 41.179 40.800 0.036 0.000 1.135 82 D HN 0.366 nan 8.370 nan 0.000 0.522 83 K N 2.473 122.951 120.400 0.130 0.000 2.031 83 K HA 0.151 4.471 4.320 -0.001 0.000 0.275 83 K C -0.627 175.995 176.600 0.036 0.000 1.790 83 K CA 0.365 56.681 56.287 0.049 0.000 0.598 83 K CB -1.339 31.184 32.500 0.039 0.000 1.761 83 K HN 0.957 nan 8.250 nan 0.000 0.346 84 A N 0.951 123.777 122.820 0.010 0.000 3.508 84 A HA -0.226 4.094 4.320 -0.001 0.000 0.223 84 A C 0.325 177.940 177.584 0.051 0.000 1.306 84 A CA 0.894 52.927 52.037 -0.006 0.000 1.190 84 A CB -2.526 16.475 19.000 0.003 0.000 1.114 84 A HN 0.898 nan 8.150 nan 0.000 0.843 85 F N 0.748 120.672 119.950 -0.042 0.000 2.512 85 F HA 0.100 4.627 4.527 -0.001 0.000 0.296 85 F C 1.922 177.720 175.800 -0.002 0.000 1.110 85 F CA 1.886 59.891 58.000 0.008 0.000 1.446 85 F CB -0.187 38.850 39.000 0.061 0.000 1.092 85 F HN 0.410 nan 8.300 nan 0.000 0.554 86 Q N 0.372 119.932 119.800 -0.401 0.000 2.181 86 Q HA -0.212 4.128 4.340 -0.001 0.000 0.205 86 Q C 1.192 176.948 176.000 -0.407 0.000 0.980 86 Q CA 1.770 57.143 55.803 -0.718 0.000 0.862 86 Q CB -0.389 27.774 28.738 -0.959 0.000 0.905 86 Q HN 0.450 nan 8.270 nan 0.000 0.429 87 D N 0.509 120.754 120.400 -0.258 0.000 2.350 87 D HA -0.101 4.538 4.640 -0.001 0.000 0.216 87 D C 1.070 177.295 176.300 -0.126 0.000 0.968 87 D CA 0.929 54.842 54.000 -0.145 0.000 0.894 87 D CB 0.006 40.751 40.800 -0.093 0.000 0.909 87 D HN -0.044 nan 8.370 nan 0.000 0.520 88 K N 0.180 120.475 120.400 -0.176 0.000 2.577 88 K HA 0.344 4.663 4.320 -0.001 0.000 0.210 88 K C -0.725 175.784 176.600 -0.152 0.000 1.048 88 K CA -0.153 56.049 56.287 -0.143 0.000 1.188 88 K CB -0.255 32.201 32.500 -0.073 0.000 0.910 88 K HN 0.051 nan 8.250 nan 0.000 0.483 89 L N -0.222 120.947 121.223 -0.090 0.000 2.540 89 L HA 0.406 4.745 4.340 -0.001 0.000 0.256 89 L C -1.143 175.753 176.870 0.044 0.000 1.001 89 L CA -1.245 53.594 54.840 -0.002 0.000 0.843 89 L CB 1.187 43.348 42.059 0.169 0.000 1.436 89 L HN -0.043 nan 8.230 nan 0.000 0.410 90 Y N 3.574 123.873 120.300 -0.002 0.000 2.511 90 Y HA 0.086 4.636 4.550 -0.001 0.000 0.332 90 Y C -1.395 174.521 175.900 0.027 0.000 1.177 90 Y CA -0.992 57.103 58.100 -0.008 0.000 1.422 90 Y CB 0.296 38.681 38.460 -0.125 0.000 1.271 90 Y HN 0.419 nan 8.280 nan 0.000 0.550 91 P HA -0.227 nan 4.420 nan 0.000 0.218 91 P C 1.278 178.795 177.300 0.362 0.000 1.149 91 P CA 1.694 65.020 63.100 0.377 0.000 0.817 91 P CB -0.193 31.686 31.700 0.299 0.000 0.785 92 F N 0.462 120.542 119.950 0.218 0.000 2.367 92 F HA -0.010 4.517 4.527 -0.001 0.000 0.298 92 F C 1.969 177.795 175.800 0.044 0.000 1.094 92 F CA 1.297 59.371 58.000 0.123 0.000 1.409 92 F CB -2.290 36.750 39.000 0.067 0.000 1.064 92 F HN -0.155 nan 8.300 nan 0.000 0.528 93 T N -3.044 111.067 114.554 -0.738 0.000 2.833 93 T HA -0.231 4.119 4.350 -0.001 0.000 0.269 93 T C 1.265 175.690 174.700 -0.458 0.000 1.054 93 T CA 1.170 62.861 62.100 -0.682 0.000 1.135 93 T CB -1.180 67.166 68.868 -0.870 0.000 0.869 93 T HN 0.565 nan 8.240 nan 0.000 0.466 94 W N 2.377 123.591 121.300 -0.143 0.000 2.721 94 W HA 0.151 4.810 4.660 -0.001 0.000 0.245 94 W C 0.579 177.104 176.519 0.009 0.000 1.276 94 W CA -0.078 57.230 57.345 -0.060 0.000 1.342 94 W CB -0.090 29.341 29.460 -0.047 0.000 1.135 94 W HN 0.271 nan 8.180 nan 0.000 0.654 95 D N -0.607 119.887 120.400 0.157 0.000 2.491 95 D HA 0.232 4.872 4.640 -0.001 0.000 0.228 95 D C 1.347 177.606 176.300 -0.069 0.000 1.183 95 D CA 0.258 54.331 54.000 0.123 0.000 0.827 95 D CB 0.268 41.190 40.800 0.203 0.000 0.989 95 D HN 0.207 nan 8.370 nan 0.000 0.494 96 A N -0.039 122.740 122.820 -0.069 0.000 2.377 96 A HA 0.127 4.447 4.320 -0.001 0.000 0.209 96 A C 1.071 178.677 177.584 0.038 0.000 1.359 96 A CA -0.113 51.865 52.037 -0.098 0.000 1.026 96 A CB 0.543 19.287 19.000 -0.426 0.000 1.224 96 A HN 0.122 nan 8.150 nan 0.000 0.528 97 V N -1.706 118.219 119.914 0.019 0.000 2.894 97 V HA 0.600 4.720 4.120 -0.001 0.000 0.373 97 V C -0.147 176.063 176.094 0.193 0.000 1.286 97 V CA -0.412 61.937 62.300 0.082 0.000 1.331 97 V CB -0.754 31.033 31.823 -0.059 0.000 1.415 97 V HN 0.339 nan 8.190 nan 0.000 0.585 98 R N 0.381 121.022 120.500 0.235 0.000 2.725 98 R HA 0.649 4.988 4.340 -0.001 0.000 0.277 98 R C -2.319 174.176 176.300 0.325 0.000 0.987 98 R CA -0.783 55.478 56.100 0.268 0.000 0.901 98 R CB 2.840 33.295 30.300 0.258 0.000 1.207 98 R HN 0.445 nan 8.270 nan 0.000 0.463 99 Y N 3.783 124.181 120.300 0.163 0.000 2.361 99 Y HA 0.137 4.687 4.550 -0.001 0.000 0.328 99 Y C -0.388 175.580 175.900 0.114 0.000 1.044 99 Y CA -0.779 57.409 58.100 0.147 0.000 1.085 99 Y CB 1.431 39.966 38.460 0.124 0.000 1.194 99 Y HN 0.821 nan 8.280 nan 0.000 0.438 100 N N 3.866 122.540 118.700 -0.043 0.000 2.860 100 N HA -0.295 4.445 4.740 -0.001 0.000 0.284 100 N C 0.894 176.454 175.510 0.084 0.000 0.991 100 N CA 1.077 54.136 53.050 0.015 0.000 0.858 100 N CB -0.872 37.612 38.487 -0.005 0.000 0.933 100 N HN 1.212 nan 8.380 nan 0.000 0.593 101 G N 0.376 109.225 108.800 0.082 0.000 2.956 101 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.210 101 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.210 101 G C -0.081 174.886 174.900 0.112 0.000 1.316 101 G CA 0.155 45.301 45.100 0.078 0.000 0.819 101 G HN 0.490 nan 8.290 nan 0.000 0.544 102 K N 1.995 122.486 120.400 0.151 0.000 2.382 102 K HA 0.368 4.688 4.320 -0.001 0.000 0.286 102 K C 0.257 176.963 176.600 0.177 0.000 1.062 102 K CA -0.347 56.030 56.287 0.151 0.000 1.000 102 K CB 0.766 33.357 32.500 0.151 0.000 0.954 102 K HN 0.215 nan 8.250 nan 0.000 0.470 103 L N 6.686 127.994 121.223 0.142 0.000 2.536 103 L HA 0.053 4.393 4.340 -0.001 0.000 0.282 103 L C 0.412 177.367 176.870 0.142 0.000 1.147 103 L CA 0.341 55.276 54.840 0.159 0.000 0.936 103 L CB -0.199 41.939 42.059 0.131 0.000 1.279 103 L HN 0.635 nan 8.230 nan 0.000 0.461 104 I N 1.965 122.641 120.570 0.176 0.000 3.875 104 I HA 0.548 4.717 4.170 -0.001 0.000 0.329 104 I C 0.435 176.677 176.117 0.209 0.000 1.295 104 I CA 0.136 61.543 61.300 0.178 0.000 1.129 104 I CB -0.021 38.105 38.000 0.209 0.000 1.008 104 I HN 0.471 nan 8.210 nan 0.000 0.413 105 A N -0.508 122.395 122.820 0.139 0.000 2.456 105 A HA 0.647 4.966 4.320 -0.001 0.000 0.294 105 A C -2.019 175.507 177.584 -0.097 0.000 1.057 105 A CA -0.640 51.486 52.037 0.150 0.000 0.623 105 A CB 0.166 19.377 19.000 0.352 0.000 1.338 105 A HN 0.098 nan 8.150 nan 0.000 0.464 106 Y N 0.958 121.271 120.300 0.023 0.000 2.369 106 Y HA 0.481 5.031 4.550 -0.001 0.000 0.337 106 Y C -2.173 173.601 175.900 -0.210 0.000 0.961 106 Y CA -1.979 56.079 58.100 -0.069 0.000 1.186 106 Y CB 1.515 39.997 38.460 0.037 0.000 1.139 106 Y HN 0.374 nan 8.280 nan 0.000 0.494 107 P HA 0.135 nan 4.420 nan 0.000 0.282 107 P C 0.051 177.248 177.300 -0.172 0.000 1.262 107 P CA 0.076 62.985 63.100 -0.319 0.000 0.773 107 P CB 1.443 32.802 31.700 -0.568 0.000 0.879 108 I N 1.745 122.278 120.570 -0.062 0.000 3.132 108 I HA 0.276 4.445 4.170 -0.001 0.000 0.255 108 I C 0.989 177.133 176.117 0.045 0.000 1.118 108 I CA 0.311 61.644 61.300 0.056 0.000 1.463 108 I CB -1.135 36.989 38.000 0.207 0.000 1.356 108 I HN 0.256 nan 8.210 nan 0.000 0.463 109 A N 1.610 124.446 122.820 0.027 0.000 2.381 109 A HA 0.644 4.963 4.320 -0.001 0.000 0.299 109 A C -0.776 176.813 177.584 0.008 0.000 1.049 109 A CA -0.361 51.701 52.037 0.043 0.000 0.715 109 A CB 1.459 20.504 19.000 0.074 0.000 1.222 109 A HN -0.050 nan 8.150 nan 0.000 0.428 110 V N 2.575 122.503 119.914 0.023 0.000 2.385 110 V HA 0.330 4.450 4.120 -0.001 0.000 0.269 110 V C 0.492 176.614 176.094 0.048 0.000 1.043 110 V CA -0.274 62.046 62.300 0.034 0.000 0.906 110 V CB 0.782 32.651 31.823 0.078 0.000 0.995 110 V HN 0.989 nan 8.190 nan 0.000 0.467 111 E N 3.213 123.449 120.200 0.060 0.000 2.267 111 E HA 0.852 5.202 4.350 -0.001 0.000 0.258 111 E C -0.385 176.283 176.600 0.112 0.000 1.074 111 E CA -0.276 56.171 56.400 0.078 0.000 0.915 111 E CB 1.939 31.719 29.700 0.132 0.000 1.186 111 E HN 0.966 nan 8.360 nan 0.000 0.439 112 A N 1.272 124.156 122.820 0.106 0.000 2.583 112 A HA 0.219 4.539 4.320 -0.001 0.000 0.300 112 A C -1.502 176.066 177.584 -0.026 0.000 0.966 112 A CA -0.821 51.291 52.037 0.125 0.000 0.673 112 A CB -0.062 18.991 19.000 0.089 0.000 1.297 112 A HN 0.528 nan 8.150 nan 0.000 0.418 113 L N 1.365 122.568 121.223 -0.032 0.000 2.467 113 L HA 0.521 4.861 4.340 -0.001 0.000 0.270 113 L C 0.651 177.424 176.870 -0.161 0.000 1.205 113 L CA 0.199 54.928 54.840 -0.185 0.000 0.828 113 L CB 1.084 42.986 42.059 -0.262 0.000 1.101 113 L HN 0.849 nan 8.230 nan 0.000 0.479 114 S N 1.564 117.151 115.700 -0.189 0.000 2.671 114 S HA 0.487 4.957 4.470 -0.001 0.000 0.277 114 S C -1.329 173.186 174.600 -0.142 0.000 1.165 114 S CA -0.702 57.421 58.200 -0.129 0.000 0.822 114 S CB 1.879 65.026 63.200 -0.088 0.000 1.150 114 S HN 0.397 nan 8.310 nan 0.000 0.479 115 L N 2.576 123.740 121.223 -0.098 0.000 2.280 115 L HA 0.591 4.931 4.340 -0.001 0.000 0.287 115 L C -1.616 175.197 176.870 -0.095 0.000 1.023 115 L CA -0.470 54.306 54.840 -0.105 0.000 0.819 115 L CB 0.070 42.090 42.059 -0.065 0.000 1.212 115 L HN 0.660 nan 8.230 nan 0.000 0.420 116 I N 6.369 126.820 120.570 -0.198 0.000 2.339 116 I HA 0.315 4.484 4.170 -0.001 0.000 0.290 116 I C -0.530 175.480 176.117 -0.177 0.000 0.994 116 I CA -0.719 60.407 61.300 -0.290 0.000 1.191 116 I CB 1.261 39.029 38.000 -0.388 0.000 1.343 116 I HN 0.489 nan 8.210 nan 0.000 0.458 117 Y N 3.411 123.774 120.300 0.104 0.000 2.631 117 Y HA 0.519 5.069 4.550 -0.001 0.000 0.328 117 Y C -0.007 176.139 175.900 0.409 0.000 1.118 117 Y CA -1.412 56.822 58.100 0.223 0.000 1.206 117 Y CB 0.563 39.089 38.460 0.109 0.000 1.337 117 Y HN 0.367 nan 8.280 nan 0.000 0.515 118 N N 1.481 120.502 118.700 0.534 0.000 2.949 118 N HA 0.134 4.873 4.740 -0.001 0.000 0.243 118 N C 0.257 175.922 175.510 0.258 0.000 1.113 118 N CA -0.048 53.159 53.050 0.261 0.000 0.980 118 N CB 0.596 39.108 38.487 0.041 0.000 1.256 118 N HN 0.764 nan 8.380 nan 0.000 0.508 119 K N 0.554 121.151 120.400 0.328 0.000 2.144 119 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 119 K C 0.731 177.395 176.600 0.107 0.000 1.047 119 K CA 1.528 57.971 56.287 0.259 0.000 0.927 119 K CB 0.270 32.894 32.500 0.206 0.000 0.716 119 K HN 0.392 nan 8.250 nan 0.000 0.454 120 D N -0.071 120.365 120.400 0.060 0.000 2.264 120 D HA -0.069 4.571 4.640 -0.001 0.000 0.208 120 D C 1.593 177.902 176.300 0.014 0.000 0.966 120 D CA 0.815 54.825 54.000 0.017 0.000 0.864 120 D CB 0.236 41.028 40.800 -0.013 0.000 0.933 120 D HN 0.177 nan 8.370 nan 0.000 0.499 121 L N -0.566 120.676 121.223 0.031 0.000 2.370 121 L HA 0.172 4.512 4.340 -0.001 0.000 0.191 121 L C 0.820 177.707 176.870 0.029 0.000 1.203 121 L CA -0.057 54.798 54.840 0.024 0.000 0.825 121 L CB 0.115 42.189 42.059 0.026 0.000 1.048 121 L HN -0.082 nan 8.230 nan 0.000 0.487 122 L N 2.152 123.404 121.223 0.048 0.000 2.270 122 L HA 0.286 4.626 4.340 -0.001 0.000 0.286 122 L C -1.723 175.131 176.870 -0.027 0.000 1.059 122 L CA -1.407 53.439 54.840 0.011 0.000 0.839 122 L CB 0.890 42.959 42.059 0.017 0.000 1.221 122 L HN -0.069 nan 8.230 nan 0.000 0.431 123 P HA -0.057 nan 4.420 nan 0.000 0.219 123 P C -0.439 176.771 177.300 -0.149 0.000 1.150 123 P CA 0.908 63.980 63.100 -0.046 0.000 0.814 123 P CB 0.243 31.925 31.700 -0.030 0.000 0.787 124 N N 0.435 119.021 118.700 -0.190 0.000 2.504 124 N HA 0.257 4.997 4.740 -0.001 0.000 0.280 124 N C -2.543 172.795 175.510 -0.287 0.000 1.052 124 N CA -1.414 51.482 53.050 -0.257 0.000 0.887 124 N CB 1.786 40.188 38.487 -0.140 0.000 1.323 124 N HN 0.097 nan 8.380 nan 0.000 0.509 125 P HA 0.246 nan 4.420 nan 0.000 0.271 125 P C -2.584 174.613 177.300 -0.171 0.000 1.233 125 P CA -0.758 62.123 63.100 -0.364 0.000 0.789 125 P CB -0.156 31.247 31.700 -0.495 0.000 0.951 126 P HA 0.173 nan 4.420 nan 0.000 0.275 126 P C 0.012 177.281 177.300 -0.053 0.000 1.227 126 P CA -0.095 62.967 63.100 -0.063 0.000 0.781 126 P CB 0.866 32.537 31.700 -0.049 0.000 0.906 127 K N 0.045 120.430 120.400 -0.025 0.000 2.372 127 K HA 0.190 4.509 4.320 -0.001 0.000 0.200 127 K C 0.635 177.258 176.600 0.037 0.000 1.022 127 K CA 0.063 56.348 56.287 -0.003 0.000 1.125 127 K CB 0.586 33.082 32.500 -0.007 0.000 0.855 127 K HN 0.420 nan 8.250 nan 0.000 0.524 128 T N -1.331 113.254 114.554 0.053 0.000 2.883 128 T HA 0.291 4.641 4.350 -0.001 0.000 0.301 128 T C -0.424 174.386 174.700 0.183 0.000 1.158 128 T CA -0.732 61.455 62.100 0.145 0.000 1.007 128 T CB 0.669 69.584 68.868 0.079 0.000 1.186 128 T HN 0.100 nan 8.240 nan 0.000 0.499 129 W N 1.484 122.752 121.300 -0.053 0.000 2.345 129 W HA 0.154 4.813 4.660 -0.001 0.000 0.315 129 W C 2.157 178.695 176.519 0.031 0.000 1.116 129 W CA 1.249 58.574 57.345 -0.034 0.000 1.239 129 W CB -1.187 28.141 29.460 -0.220 0.000 1.217 129 W HN 0.908 nan 8.180 nan 0.000 0.455 130 E N -0.055 120.282 120.200 0.228 0.000 2.727 130 E HA -0.387 3.963 4.350 -0.001 0.000 0.252 130 E C 1.434 178.165 176.600 0.218 0.000 1.058 130 E CA 2.923 59.454 56.400 0.219 0.000 1.491 130 E CB -1.231 28.519 29.700 0.082 0.000 1.357 130 E HN 0.683 nan 8.360 nan 0.000 0.447 131 E N 0.336 120.623 120.200 0.145 0.000 2.502 131 E HA 0.038 4.388 4.350 -0.001 0.000 0.194 131 E C 1.646 178.306 176.600 0.101 0.000 1.062 131 E CA 0.408 56.870 56.400 0.103 0.000 0.867 131 E CB -0.163 29.574 29.700 0.062 0.000 0.888 131 E HN 0.403 nan 8.360 nan 0.000 0.510 132 I N 1.212 121.860 120.570 0.131 0.000 2.202 132 I HA -0.109 4.060 4.170 -0.001 0.000 0.242 132 I C -0.615 175.547 176.117 0.076 0.000 1.091 132 I CA 0.536 61.893 61.300 0.095 0.000 1.368 132 I CB -1.012 37.045 38.000 0.096 0.000 1.058 132 I HN 0.138 nan 8.210 nan 0.000 0.410 133 P HA -0.265 nan 4.420 nan 0.000 0.213 133 P C 1.581 179.065 177.300 0.306 0.000 1.176 133 P CA 2.277 65.254 63.100 -0.204 0.000 0.919 133 P CB -0.123 31.421 31.700 -0.259 0.000 0.791 134 A N -1.279 121.646 122.820 0.175 0.000 1.971 134 A HA -0.247 4.073 4.320 -0.001 0.000 0.222 134 A C 2.132 179.790 177.584 0.124 0.000 1.182 134 A CA 2.004 54.125 52.037 0.140 0.000 0.649 134 A CB -1.681 17.375 19.000 0.094 0.000 0.818 134 A HN 0.107 nan 8.150 nan 0.000 0.458 135 L N -0.432 120.863 121.223 0.120 0.000 2.095 135 L HA -0.061 4.279 4.340 -0.001 0.000 0.204 135 L C 2.128 179.064 176.870 0.109 0.000 1.080 135 L CA 2.247 57.143 54.840 0.093 0.000 0.759 135 L CB -0.957 41.144 42.059 0.069 0.000 0.914 135 L HN 0.579 nan 8.230 nan 0.000 0.439 136 D N -0.248 120.259 120.400 0.179 0.000 2.092 136 D HA -0.228 4.411 4.640 -0.001 0.000 0.193 136 D C 2.036 178.372 176.300 0.060 0.000 0.994 136 D CA 1.566 55.658 54.000 0.153 0.000 0.828 136 D CB 0.119 41.091 40.800 0.287 0.000 0.963 136 D HN 0.203 nan 8.370 nan 0.000 0.450 137 K N 0.120 120.550 120.400 0.050 0.000 2.103 137 K HA -0.194 4.126 4.320 -0.001 0.000 0.207 137 K C 2.218 178.829 176.600 0.018 0.000 1.048 137 K CA 1.181 57.466 56.287 -0.004 0.000 0.930 137 K CB -0.216 32.291 32.500 0.012 0.000 0.716 137 K HN 0.407 nan 8.250 nan 0.000 0.444 138 E N 0.974 121.199 120.200 0.042 0.000 2.017 138 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 138 E C 1.864 178.477 176.600 0.022 0.000 0.997 138 E CA 1.002 57.421 56.400 0.031 0.000 0.804 138 E CB 0.157 29.879 29.700 0.037 0.000 0.757 138 E HN 0.050 nan 8.360 nan 0.000 0.448 139 L N 1.350 122.589 121.223 0.027 0.000 2.156 139 L HA -0.084 4.256 4.340 -0.001 0.000 0.208 139 L C 2.278 179.156 176.870 0.013 0.000 1.095 139 L CA 1.309 56.162 54.840 0.022 0.000 0.770 139 L CB -1.200 40.878 42.059 0.031 0.000 0.914 139 L HN 0.132 nan 8.230 nan 0.000 0.439 140 K N 0.431 120.836 120.400 0.008 0.000 2.189 140 K HA -0.174 4.146 4.320 -0.001 0.000 0.207 140 K C 1.770 178.367 176.600 -0.006 0.000 1.046 140 K CA 1.481 57.765 56.287 -0.005 0.000 0.928 140 K CB -0.236 32.250 32.500 -0.024 0.000 0.720 140 K HN 0.325 nan 8.250 nan 0.000 0.458 141 A N 0.545 123.364 122.820 -0.003 0.000 2.239 141 A HA -0.079 4.241 4.320 -0.001 0.000 0.209 141 A C 1.449 179.032 177.584 -0.001 0.000 1.171 141 A CA 1.058 53.093 52.037 -0.003 0.000 0.768 141 A CB -0.038 18.962 19.000 -0.001 0.000 0.790 141 A HN 0.157 nan 8.150 nan 0.000 0.478 142 K N -1.913 118.487 120.400 0.000 0.000 2.438 142 K HA 0.331 4.651 4.320 -0.001 0.000 0.206 142 K C 0.853 177.453 176.600 -0.001 0.000 1.081 142 K CA 0.622 56.909 56.287 -0.000 0.000 1.053 142 K CB 0.697 33.198 32.500 0.001 0.000 0.908 142 K HN 0.528 nan 8.250 nan 0.000 0.556 143 G N 1.667 110.466 108.800 -0.002 0.000 2.147 143 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.244 143 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.244 143 G C -0.410 174.490 174.900 0.001 0.000 1.005 143 G CA 0.107 45.205 45.100 -0.003 0.000 0.713 143 G HN 0.069 nan 8.290 nan 0.000 0.515 144 K N 0.528 120.932 120.400 0.007 0.000 2.318 144 K HA 0.676 4.996 4.320 -0.001 0.000 0.249 144 K C 0.647 177.263 176.600 0.025 0.000 0.942 144 K CA -0.078 56.218 56.287 0.015 0.000 0.808 144 K CB 1.949 34.459 32.500 0.016 0.000 1.189 144 K HN 0.439 nan 8.250 nan 0.000 0.428 145 S N -0.194 115.528 115.700 0.037 0.000 2.641 145 S HA 0.453 4.923 4.470 -0.001 0.000 0.261 145 S C 0.923 175.567 174.600 0.073 0.000 1.257 145 S CA -0.140 58.091 58.200 0.051 0.000 0.983 145 S CB 1.159 64.392 63.200 0.054 0.000 0.990 145 S HN 0.669 nan 8.310 nan 0.000 0.572 146 A N -0.496 122.376 122.820 0.087 0.000 1.969 146 A HA 0.549 4.869 4.320 -0.001 0.000 0.205 146 A C 0.308 177.952 177.584 0.099 0.000 1.364 146 A CA 0.190 52.283 52.037 0.093 0.000 0.756 146 A CB -0.441 18.614 19.000 0.092 0.000 0.988 146 A HN 0.692 nan 8.150 nan 0.000 0.490 147 L N -0.624 120.656 121.223 0.095 0.000 2.354 147 L HA 0.820 5.160 4.340 -0.001 0.000 0.269 147 L C -0.871 176.078 176.870 0.132 0.000 1.005 147 L CA -0.302 54.594 54.840 0.094 0.000 0.819 147 L CB 1.846 43.936 42.059 0.051 0.000 1.311 147 L HN 0.391 nan 8.230 nan 0.000 0.423 148 M N 5.111 124.800 119.600 0.148 0.000 2.294 148 M HA 0.503 4.983 4.480 -0.001 0.000 0.280 148 M C -1.925 174.468 176.300 0.156 0.000 1.085 148 M CA -0.396 54.973 55.300 0.114 0.000 0.969 148 M CB 1.862 34.493 32.600 0.052 0.000 1.770 148 M HN 0.619 nan 8.290 nan 0.000 0.485 149 F N 1.049 120.946 119.950 -0.088 0.000 2.713 149 F HA 0.503 5.030 4.527 -0.001 0.000 0.311 149 F C -0.713 175.016 175.800 -0.119 0.000 1.141 149 F CA -1.169 56.758 58.000 -0.121 0.000 0.939 149 F CB 0.834 39.797 39.000 -0.061 0.000 1.325 149 F HN 0.465 nan 8.300 nan 0.000 0.453 150 N N 2.870 121.445 118.700 -0.207 0.000 2.360 150 N HA -0.014 4.725 4.740 -0.001 0.000 0.292 150 N C 0.930 176.292 175.510 -0.246 0.000 1.330 150 N CA 0.267 53.134 53.050 -0.304 0.000 1.009 150 N CB 0.322 38.452 38.487 -0.595 0.000 1.419 150 N HN 0.718 nan 8.380 nan 0.000 0.487 151 L N 2.235 123.203 121.223 -0.424 0.000 2.093 151 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 151 L C 1.909 178.737 176.870 -0.069 0.000 1.085 151 L CA 1.227 55.880 54.840 -0.313 0.000 0.755 151 L CB -0.355 41.516 42.059 -0.313 0.000 0.904 151 L HN 0.584 nan 8.230 nan 0.000 0.435 152 Q N -0.194 119.569 119.800 -0.062 0.000 2.500 152 Q HA -0.110 4.229 4.340 -0.001 0.000 0.213 152 Q C 0.204 176.245 176.000 0.069 0.000 0.974 152 Q CA 0.607 56.409 55.803 -0.002 0.000 0.918 152 Q CB -0.065 28.661 28.738 -0.020 0.000 0.980 152 Q HN 0.298 nan 8.270 nan 0.000 0.505 153 E N 0.152 120.439 120.200 0.146 0.000 2.185 153 E HA 0.211 4.561 4.350 -0.001 0.000 0.261 153 E C -2.080 174.763 176.600 0.406 0.000 0.879 153 E CA -2.576 53.994 56.400 0.285 0.000 0.756 153 E CB 1.770 31.741 29.700 0.452 0.000 1.152 153 E HN -0.223 nan 8.360 nan 0.000 0.416 154 P HA -0.202 nan 4.420 nan 0.000 0.214 154 P C 0.952 178.643 177.300 0.652 0.000 1.163 154 P CA 1.006 64.397 63.100 0.485 0.000 0.889 154 P CB -0.113 31.884 31.700 0.494 0.000 0.790 155 Y N -0.366 120.226 120.300 0.487 0.000 2.133 155 Y HA -0.278 4.272 4.550 -0.001 0.000 0.279 155 Y C 1.934 178.057 175.900 0.372 0.000 1.209 155 Y CA 1.608 59.997 58.100 0.481 0.000 1.152 155 Y CB -1.298 37.187 38.460 0.041 0.000 0.961 155 Y HN -0.129 nan 8.280 nan 0.000 0.512 156 F N -0.711 119.379 119.950 0.233 0.000 2.335 156 F HA -0.055 4.471 4.527 -0.001 0.000 0.296 156 F C 2.570 178.542 175.800 0.286 0.000 1.091 156 F CA 1.600 59.707 58.000 0.178 0.000 1.399 156 F CB -0.648 38.562 39.000 0.351 0.000 1.067 156 F HN 0.133 nan 8.300 nan 0.000 0.520 157 T N -3.210 111.691 114.554 0.579 0.000 3.051 157 T HA -0.156 4.193 4.350 -0.001 0.000 0.255 157 T C 1.931 176.845 174.700 0.356 0.000 1.085 157 T CA 0.096 62.517 62.100 0.536 0.000 1.109 157 T CB -0.826 68.338 68.868 0.494 0.000 0.921 157 T HN 0.512 nan 8.240 nan 0.000 0.488 158 W N 3.112 124.515 121.300 0.172 0.000 2.318 158 W HA -0.119 4.541 4.660 -0.000 0.000 0.313 158 W C -1.622 174.857 176.519 -0.067 0.000 1.221 158 W CA 1.468 58.842 57.345 0.048 0.000 1.266 158 W CB -1.340 28.144 29.460 0.040 0.000 1.150 158 W HN 0.246 nan 8.180 nan 0.000 0.496 159 P HA -0.298 nan 4.420 nan 0.000 0.222 159 P C 2.080 179.217 177.300 -0.273 0.000 1.157 159 P CA 2.378 65.341 63.100 -0.228 0.000 0.905 159 P CB -0.675 30.989 31.700 -0.060 0.000 0.792 160 L N -1.298 119.845 121.223 -0.133 0.000 1.982 160 L HA -0.133 4.207 4.340 -0.001 0.000 0.206 160 L C 2.473 179.031 176.870 -0.520 0.000 1.078 160 L CA 1.633 56.258 54.840 -0.359 0.000 0.749 160 L CB -0.981 40.961 42.059 -0.194 0.000 0.894 160 L HN -0.119 nan 8.230 nan 0.000 0.436 161 I N 0.647 120.986 120.570 -0.385 0.000 2.141 161 I HA -0.435 3.735 4.170 -0.001 0.000 0.243 161 I C 2.762 178.522 176.117 -0.594 0.000 1.035 161 I CA 1.833 62.897 61.300 -0.394 0.000 1.302 161 I CB -0.561 37.327 38.000 -0.186 0.000 1.006 161 I HN 0.431 nan 8.210 nan 0.000 0.413 162 A N 0.255 122.465 122.820 -1.017 0.000 1.898 162 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 162 A C 2.569 179.869 177.584 -0.473 0.000 1.181 162 A CA 1.760 53.202 52.037 -0.992 0.000 0.620 162 A CB -0.947 17.171 19.000 -1.471 0.000 0.819 162 A HN 0.483 nan 8.150 nan 0.000 0.442 163 A N 0.145 122.720 122.820 -0.409 0.000 1.935 163 A HA -0.391 3.928 4.320 -0.001 0.000 0.224 163 A C 1.808 179.308 177.584 -0.139 0.000 1.324 163 A CA 2.790 54.687 52.037 -0.233 0.000 0.686 163 A CB -1.004 17.859 19.000 -0.229 0.000 0.837 163 A HN 0.552 nan 8.150 nan 0.000 0.481 164 D N -3.198 117.147 120.400 -0.093 0.000 2.347 164 D HA 0.293 4.932 4.640 -0.001 0.000 0.213 164 D C 1.123 177.390 176.300 -0.054 0.000 0.985 164 D CA 1.511 55.474 54.000 -0.062 0.000 0.879 164 D CB 0.094 40.901 40.800 0.013 0.000 0.919 164 D HN 0.587 nan 8.370 nan 0.000 0.526 165 G N -1.483 107.287 108.800 -0.050 0.000 3.732 165 G HA2 0.025 3.985 3.960 -0.001 0.000 0.220 165 G HA3 0.025 3.985 3.960 -0.001 0.000 0.220 165 G C 0.677 175.641 174.900 0.107 0.000 0.903 165 G CA -0.143 44.975 45.100 0.031 0.000 0.896 165 G HN 0.441 nan 8.290 nan 0.000 0.685 166 G N 0.155 108.937 108.800 -0.031 0.000 2.594 166 G HA2 0.625 4.584 3.960 -0.001 0.000 0.243 166 G HA3 0.625 4.584 3.960 -0.001 0.000 0.243 166 G C -0.305 174.705 174.900 0.183 0.000 1.229 166 G CA 0.521 45.592 45.100 -0.049 0.000 0.843 166 G HN 1.408 nan 8.290 nan 0.000 0.578 167 Y N -2.959 117.544 120.300 0.339 0.000 2.641 167 Y HA 0.663 5.213 4.550 -0.001 0.000 0.333 167 Y C 0.605 176.700 175.900 0.325 0.000 1.174 167 Y CA -0.785 57.571 58.100 0.428 0.000 1.057 167 Y CB 0.453 39.042 38.460 0.214 0.000 1.322 167 Y HN 0.764 nan 8.280 nan 0.000 0.457 168 A N 1.693 124.643 122.820 0.216 0.000 1.839 168 A HA 0.322 4.642 4.320 -0.001 0.000 0.213 168 A C -0.271 176.963 177.584 -0.582 0.000 1.274 168 A CA 1.296 52.925 52.037 -0.680 0.000 0.608 168 A CB -0.609 17.932 19.000 -0.764 0.000 0.920 168 A HN 0.606 nan 8.150 nan 0.000 0.465 169 F N -1.936 118.114 119.950 0.167 0.000 2.593 169 F HA 0.462 4.988 4.527 -0.000 0.000 0.320 169 F C 0.242 176.306 175.800 0.439 0.000 1.060 169 F CA -1.083 57.120 58.000 0.339 0.000 0.940 169 F CB 1.299 40.423 39.000 0.206 0.000 1.268 169 F HN -0.127 nan 8.300 nan 0.000 0.475 170 K N 2.451 123.122 120.400 0.451 0.000 2.228 170 K HA 0.080 4.400 4.320 -0.001 0.000 0.284 170 K C -0.975 175.672 176.600 0.079 0.000 1.088 170 K CA -0.023 56.332 56.287 0.113 0.000 0.941 170 K CB -0.232 32.240 32.500 -0.047 0.000 1.158 170 K HN 0.640 nan 8.250 nan 0.000 0.438 171 Y N 1.251 121.451 120.300 -0.166 0.000 2.336 171 Y HA 0.008 4.558 4.550 -0.001 0.000 0.331 171 Y C 0.881 176.612 175.900 -0.282 0.000 1.211 171 Y CA 0.644 58.419 58.100 -0.542 0.000 1.346 171 Y CB 0.844 38.849 38.460 -0.760 0.000 1.271 171 Y HN 0.676 nan 8.280 nan 0.000 0.538 172 E N 1.900 121.493 120.200 -1.012 0.000 2.513 172 E HA 0.023 4.372 4.350 -0.001 0.000 0.159 172 E C -1.473 174.739 176.600 -0.646 0.000 0.884 172 E CA 0.124 56.141 56.400 -0.639 0.000 1.351 172 E CB 0.154 29.663 29.700 -0.317 0.000 1.203 172 E HN 0.699 nan 8.360 nan 0.000 0.584 173 N N -0.956 117.163 118.700 -0.968 0.000 3.772 173 N HA 0.009 4.748 4.740 -0.001 0.000 0.117 173 N C 0.382 175.686 175.510 -0.344 0.000 0.953 173 N CA 0.306 53.059 53.050 -0.495 0.000 2.713 173 N CB -0.386 37.941 38.487 -0.267 0.000 1.451 173 N HN 0.226 nan 8.380 nan 0.000 0.774 174 G N 0.807 109.444 108.800 -0.272 0.000 2.225 174 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.267 174 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.267 174 G C -0.194 174.714 174.900 0.012 0.000 1.024 174 G CA 1.212 46.389 45.100 0.130 0.000 0.784 174 G HN 0.899 nan 8.290 nan 0.000 0.507 175 K N -0.742 119.538 120.400 -0.201 0.000 2.553 175 K HA 0.676 4.995 4.320 -0.001 0.000 0.250 175 K C -1.102 175.373 176.600 -0.207 0.000 0.953 175 K CA -0.982 55.212 56.287 -0.154 0.000 0.800 175 K CB 1.039 33.429 32.500 -0.183 0.000 1.243 175 K HN 0.095 nan 8.250 nan 0.000 0.435 176 Y N 1.599 121.907 120.300 0.014 0.000 2.377 176 Y HA 0.255 4.804 4.550 -0.001 0.000 0.339 176 Y C -0.047 175.858 175.900 0.007 0.000 1.011 176 Y CA -0.700 57.435 58.100 0.058 0.000 1.093 176 Y CB 1.809 40.272 38.460 0.005 0.000 1.201 176 Y HN 0.597 nan 8.280 nan 0.000 0.455 177 D N 4.222 124.747 120.400 0.209 0.000 2.416 177 D HA 0.034 4.674 4.640 -0.001 0.000 0.240 177 D C 0.986 177.439 176.300 0.254 0.000 1.250 177 D CA 0.122 54.226 54.000 0.174 0.000 0.967 177 D CB 0.436 41.326 40.800 0.151 0.000 1.059 177 D HN 0.630 nan 8.370 nan 0.000 0.512 178 I N 2.302 122.937 120.570 0.107 0.000 2.264 178 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 178 I C 2.094 178.353 176.117 0.237 0.000 1.111 178 I CA 1.003 62.303 61.300 0.001 0.000 1.382 178 I CB -0.353 37.569 38.000 -0.129 0.000 1.060 178 I HN 0.071 nan 8.210 nan 0.000 0.418 179 K N 0.710 121.223 120.400 0.188 0.000 2.057 179 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 179 K C 0.531 177.269 176.600 0.230 0.000 1.050 179 K CA 1.175 57.572 56.287 0.183 0.000 0.935 179 K CB -0.551 32.021 32.500 0.119 0.000 0.715 179 K HN 0.432 nan 8.250 nan 0.000 0.439 180 D N 1.770 122.326 120.400 0.261 0.000 2.455 180 D HA 0.056 4.696 4.640 -0.001 0.000 0.234 180 D C -0.609 175.884 176.300 0.323 0.000 1.224 180 D CA -0.125 54.036 54.000 0.269 0.000 0.999 180 D CB 0.078 41.031 40.800 0.256 0.000 1.072 180 D HN -0.261 nan 8.370 nan 0.000 0.514 181 V N 2.235 122.239 119.914 0.149 0.000 2.834 181 V HA 0.558 4.678 4.120 -0.001 0.000 0.301 181 V C 1.493 177.446 176.094 -0.235 0.000 1.066 181 V CA -0.415 61.817 62.300 -0.113 0.000 1.052 181 V CB 1.722 33.465 31.823 -0.132 0.000 1.021 181 V HN 0.610 nan 8.190 nan 0.000 0.480 182 G N 0.826 109.223 108.800 -0.673 0.000 4.757 182 G HA2 0.403 4.362 3.960 -0.001 0.000 0.303 182 G HA3 0.403 4.362 3.960 -0.001 0.000 0.303 182 G C 0.404 175.025 174.900 -0.464 0.000 1.318 182 G CA 0.435 44.793 45.100 -1.238 0.000 1.020 182 G HN 0.836 nan 8.290 nan 0.000 0.589 183 V N -3.583 116.231 119.914 -0.167 0.000 3.661 183 V HA 0.170 4.290 4.120 -0.001 0.000 0.271 183 V C 1.638 177.716 176.094 -0.026 0.000 1.315 183 V CA 1.099 63.400 62.300 0.002 0.000 1.072 183 V CB 0.552 32.402 31.823 0.044 0.000 0.830 183 V HN 0.168 nan 8.190 nan 0.000 0.443 184 D N 2.796 123.162 120.400 -0.056 0.000 2.123 184 D HA -0.134 4.506 4.640 -0.001 0.000 0.196 184 D C 1.171 177.460 176.300 -0.018 0.000 0.992 184 D CA 1.657 55.642 54.000 -0.026 0.000 0.833 184 D CB -0.304 40.487 40.800 -0.015 0.000 0.954 184 D HN 0.929 nan 8.370 nan 0.000 0.455 185 N N -1.329 117.351 118.700 -0.034 0.000 2.294 185 N HA 0.202 4.942 4.740 -0.001 0.000 0.248 185 N C 0.843 176.356 175.510 0.004 0.000 1.300 185 N CA 0.180 53.228 53.050 -0.003 0.000 0.925 185 N CB 0.685 39.181 38.487 0.015 0.000 1.188 185 N HN -0.035 nan 8.380 nan 0.000 0.512 186 A N -0.429 122.400 122.820 0.016 0.000 2.014 186 A HA 0.070 4.390 4.320 -0.001 0.000 0.218 186 A C 2.044 179.633 177.584 0.008 0.000 1.163 186 A CA 1.280 53.324 52.037 0.012 0.000 0.652 186 A CB -1.445 17.563 19.000 0.013 0.000 0.808 186 A HN 0.825 nan 8.150 nan 0.000 0.449 187 G N -0.099 108.706 108.800 0.008 0.000 2.484 187 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.215 187 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.215 187 G C 1.766 176.652 174.900 -0.024 0.000 1.219 187 G CA 1.387 46.484 45.100 -0.005 0.000 0.791 187 G HN 0.776 nan 8.290 nan 0.000 0.550 188 A N 0.321 123.111 122.820 -0.050 0.000 2.015 188 A HA 0.043 4.363 4.320 -0.001 0.000 0.219 188 A C 2.196 179.755 177.584 -0.043 0.000 1.163 188 A CA 2.199 54.186 52.037 -0.084 0.000 0.646 188 A CB -0.367 18.593 19.000 -0.067 0.000 0.806 188 A HN 0.385 nan 8.150 nan 0.000 0.448 189 K N 0.019 120.411 120.400 -0.013 0.000 1.987 189 K HA -0.132 4.187 4.320 -0.001 0.000 0.216 189 K C 2.067 178.677 176.600 0.016 0.000 1.051 189 K CA 1.802 58.091 56.287 0.003 0.000 0.942 189 K CB -0.425 32.081 32.500 0.010 0.000 0.722 189 K HN 0.372 nan 8.250 nan 0.000 0.444 190 A N 0.009 122.855 122.820 0.044 0.000 2.066 190 A HA 0.035 4.355 4.320 -0.001 0.000 0.218 190 A C 2.170 179.835 177.584 0.136 0.000 1.157 190 A CA 1.591 53.695 52.037 0.112 0.000 0.670 190 A CB -1.047 18.029 19.000 0.126 0.000 0.804 190 A HN 0.511 nan 8.150 nan 0.000 0.453 191 G N 0.480 109.290 108.800 0.016 0.000 2.666 191 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.215 191 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.215 191 G C 1.455 176.143 174.900 -0.353 0.000 1.294 191 G CA 1.222 46.132 45.100 -0.317 0.000 0.811 191 G HN 0.609 nan 8.290 nan 0.000 0.594 192 L N 1.014 122.134 121.223 -0.173 0.000 2.081 192 L HA -0.079 4.261 4.340 -0.001 0.000 0.212 192 L C 2.893 179.740 176.870 -0.037 0.000 1.080 192 L CA 2.862 57.654 54.840 -0.080 0.000 0.754 192 L CB -1.107 40.938 42.059 -0.023 0.000 0.893 192 L HN 0.285 nan 8.230 nan 0.000 0.433 193 T N -0.342 114.204 114.554 -0.013 0.000 2.680 193 T HA -0.300 4.050 4.350 -0.001 0.000 0.268 193 T C 1.538 176.263 174.700 0.041 0.000 1.033 193 T CA 2.144 64.259 62.100 0.025 0.000 1.152 193 T CB -0.690 68.213 68.868 0.059 0.000 0.859 193 T HN 0.476 nan 8.240 nan 0.000 0.452 194 F N 1.453 121.322 119.950 -0.135 0.000 2.039 194 F HA -0.020 4.507 4.527 -0.001 0.000 0.294 194 F C 2.102 177.858 175.800 -0.073 0.000 1.130 194 F CA 0.930 58.849 58.000 -0.135 0.000 1.189 194 F CB -0.767 38.001 39.000 -0.387 0.000 0.983 194 F HN 0.016 nan 8.300 nan 0.000 0.471 195 L N 0.273 121.489 121.223 -0.012 0.000 2.021 195 L HA -0.220 4.119 4.340 -0.001 0.000 0.215 195 L C 2.315 179.147 176.870 -0.065 0.000 1.074 195 L CA 1.795 56.650 54.840 0.024 0.000 0.760 195 L CB -1.121 41.037 42.059 0.164 0.000 0.889 195 L HN 0.145 nan 8.230 nan 0.000 0.433 196 V N -0.058 119.827 119.914 -0.048 0.000 2.231 196 V HA -0.387 3.733 4.120 -0.001 0.000 0.248 196 V C 2.373 178.418 176.094 -0.081 0.000 1.054 196 V CA 2.266 64.538 62.300 -0.046 0.000 1.015 196 V CB -0.792 31.016 31.823 -0.024 0.000 0.638 196 V HN 0.519 nan 8.190 nan 0.000 0.444 197 D N -0.300 120.030 120.400 -0.118 0.000 2.158 197 D HA -0.183 4.457 4.640 -0.001 0.000 0.197 197 D C 2.150 178.353 176.300 -0.162 0.000 0.995 197 D CA 1.346 55.268 54.000 -0.129 0.000 0.846 197 D CB -0.241 40.475 40.800 -0.139 0.000 0.941 197 D HN 0.361 nan 8.370 nan 0.000 0.456 198 L N 0.215 121.266 121.223 -0.288 0.000 2.081 198 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 198 L C 2.429 179.279 176.870 -0.034 0.000 1.080 198 L CA 0.761 55.465 54.840 -0.227 0.000 0.754 198 L CB -0.322 41.576 42.059 -0.269 0.000 0.893 198 L HN 0.044 nan 8.230 nan 0.000 0.433 199 I N 0.110 120.655 120.570 -0.042 0.000 2.163 199 I HA -0.293 3.877 4.170 -0.001 0.000 0.240 199 I C 2.556 178.671 176.117 -0.004 0.000 1.081 199 I CA 1.568 62.858 61.300 -0.016 0.000 1.353 199 I CB -0.386 37.596 38.000 -0.030 0.000 1.054 199 I HN 0.241 nan 8.210 nan 0.000 0.407 200 K N 0.303 120.697 120.400 -0.011 0.000 2.288 200 K HA -0.067 4.253 4.320 -0.001 0.000 0.201 200 K C 1.248 177.855 176.600 0.012 0.000 1.048 200 K CA 1.445 57.730 56.287 -0.004 0.000 0.956 200 K CB -0.665 31.830 32.500 -0.008 0.000 0.746 200 K HN 0.353 nan 8.250 nan 0.000 0.461 201 N N 0.969 119.695 118.700 0.042 0.000 2.485 201 N HA 0.022 4.762 4.740 -0.001 0.000 0.199 201 N C -0.455 175.092 175.510 0.062 0.000 1.236 201 N CA -0.157 52.952 53.050 0.099 0.000 0.852 201 N CB 0.200 38.812 38.487 0.210 0.000 1.018 201 N HN 0.134 nan 8.380 nan 0.000 0.457 202 K N -1.454 118.954 120.400 0.014 0.000 3.572 202 K HA -0.287 4.033 4.320 -0.001 0.000 0.306 202 K C 0.525 177.092 176.600 -0.054 0.000 1.286 202 K CA 1.237 57.501 56.287 -0.039 0.000 1.010 202 K CB -1.672 30.781 32.500 -0.078 0.000 1.268 202 K HN 0.530 nan 8.250 nan 0.000 0.438 203 H N 0.488 119.543 119.070 -0.026 0.000 2.319 203 H HA -0.022 4.534 4.556 -0.001 0.000 0.297 203 H C 1.525 176.846 175.328 -0.011 0.000 1.097 203 H CA 2.240 58.279 56.048 -0.015 0.000 1.285 203 H CB 0.042 29.791 29.762 -0.022 0.000 1.368 203 H HN 0.561 nan 8.280 nan 0.000 0.495 204 M N -1.232 118.427 119.600 0.098 0.000 2.683 204 M HA 0.391 4.870 4.480 -0.001 0.000 0.274 204 M C -1.406 174.888 176.300 -0.010 0.000 1.272 204 M CA -1.161 54.159 55.300 0.034 0.000 0.833 204 M CB 2.594 35.216 32.600 0.037 0.000 1.708 204 M HN -0.163 nan 8.290 nan 0.000 0.463 205 N N 0.340 119.017 118.700 -0.039 0.000 2.502 205 N HA 0.609 5.349 4.740 -0.001 0.000 0.280 205 N C 0.307 175.772 175.510 -0.075 0.000 1.223 205 N CA -0.250 52.771 53.050 -0.048 0.000 0.966 205 N CB 1.536 39.998 38.487 -0.042 0.000 1.203 205 N HN 0.821 nan 8.380 nan 0.000 0.565 206 A N -0.184 122.599 122.820 -0.061 0.000 1.878 206 A HA -0.081 4.239 4.320 -0.001 0.000 0.213 206 A C 0.772 178.312 177.584 -0.073 0.000 1.192 206 A CA 0.952 52.949 52.037 -0.066 0.000 0.619 206 A CB -0.526 18.448 19.000 -0.043 0.000 0.837 206 A HN 0.709 nan 8.150 nan 0.000 0.446 207 D N 1.091 121.458 120.400 -0.056 0.000 2.600 207 D HA 0.200 4.840 4.640 -0.001 0.000 0.226 207 D C -0.797 175.463 176.300 -0.067 0.000 1.119 207 D CA 0.447 54.416 54.000 -0.052 0.000 1.051 207 D CB -0.542 40.238 40.800 -0.034 0.000 1.106 207 D HN 0.061 nan 8.370 nan 0.000 0.491 208 T N 3.081 117.574 114.554 -0.101 0.000 3.209 208 T HA 0.215 4.565 4.350 -0.001 0.000 0.366 208 T C -0.823 173.782 174.700 -0.158 0.000 1.293 208 T CA -0.967 61.054 62.100 -0.132 0.000 1.417 208 T CB 0.387 69.145 68.868 -0.183 0.000 1.013 208 T HN 0.375 nan 8.240 nan 0.000 0.572 209 D N 0.083 120.422 120.400 -0.102 0.000 2.525 209 D HA 0.251 4.890 4.640 -0.001 0.000 0.249 209 D C 1.254 177.521 176.300 -0.054 0.000 1.072 209 D CA -1.092 52.855 54.000 -0.088 0.000 1.067 209 D CB 0.527 41.304 40.800 -0.039 0.000 1.282 209 D HN 0.120 nan 8.370 nan 0.000 0.587 210 Y N 0.826 121.027 120.300 -0.165 0.000 1.997 210 Y HA -0.364 4.185 4.550 -0.001 0.000 0.265 210 Y C 2.621 178.496 175.900 -0.041 0.000 1.193 210 Y CA 3.178 61.207 58.100 -0.120 0.000 1.106 210 Y CB -0.569 37.837 38.460 -0.089 0.000 0.940 210 Y HN 0.392 nan 8.280 nan 0.000 0.494 211 S N 0.333 116.139 115.700 0.178 0.000 2.359 211 S HA -0.271 4.198 4.470 -0.001 0.000 0.222 211 S C 1.981 176.608 174.600 0.045 0.000 1.038 211 S CA 2.019 60.291 58.200 0.120 0.000 1.051 211 S CB -0.853 62.401 63.200 0.089 0.000 0.944 211 S HN 0.490 nan 8.310 nan 0.000 0.433 212 I N 2.125 122.705 120.570 0.017 0.000 2.163 212 I HA -0.229 3.941 4.170 -0.001 0.000 0.243 212 I C 2.703 178.814 176.117 -0.009 0.000 1.085 212 I CA 1.367 62.667 61.300 0.001 0.000 1.347 212 I CB -0.576 37.415 38.000 -0.014 0.000 1.044 212 I HN 0.285 nan 8.210 nan 0.000 0.408 213 A N -0.122 122.670 122.820 -0.046 0.000 1.968 213 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 213 A C 2.357 179.911 177.584 -0.049 0.000 1.169 213 A CA 1.496 53.497 52.037 -0.061 0.000 0.638 213 A CB -0.516 18.408 19.000 -0.127 0.000 0.812 213 A HN 0.477 nan 8.150 nan 0.000 0.446 214 E N -0.152 119.984 120.200 -0.106 0.000 2.046 214 E HA -0.071 4.279 4.350 -0.001 0.000 0.190 214 E C 2.248 178.883 176.600 0.058 0.000 0.982 214 E CA 0.808 57.174 56.400 -0.057 0.000 0.800 214 E CB -0.208 29.427 29.700 -0.108 0.000 0.756 214 E HN 0.527 nan 8.360 nan 0.000 0.449 215 A N 1.371 124.217 122.820 0.045 0.000 1.892 215 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 215 A C 2.382 179.996 177.584 0.051 0.000 1.188 215 A CA 2.123 54.189 52.037 0.049 0.000 0.631 215 A CB -0.845 18.178 19.000 0.038 0.000 0.822 215 A HN 0.397 nan 8.150 nan 0.000 0.447 216 A N -1.849 121.005 122.820 0.056 0.000 1.933 216 A HA 0.009 4.329 4.320 -0.001 0.000 0.218 216 A C 2.042 179.688 177.584 0.103 0.000 1.175 216 A CA 1.621 53.696 52.037 0.063 0.000 0.628 216 A CB -0.575 18.459 19.000 0.057 0.000 0.814 216 A HN 0.663 nan 8.150 nan 0.000 0.444 217 F N 0.906 120.844 119.950 -0.020 0.000 2.219 217 F HA 0.019 4.546 4.527 -0.001 0.000 0.294 217 F C 1.910 177.713 175.800 0.005 0.000 1.086 217 F CA 1.415 59.409 58.000 -0.011 0.000 1.330 217 F CB -0.221 38.759 39.000 -0.032 0.000 1.047 217 F HN 0.231 nan 8.300 nan 0.000 0.495 218 N N 0.095 118.829 118.700 0.057 0.000 2.550 218 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 218 N C 1.267 176.742 175.510 -0.059 0.000 1.110 218 N CA 0.505 53.550 53.050 -0.007 0.000 0.912 218 N CB -0.008 38.529 38.487 0.085 0.000 0.968 218 N HN 0.302 nan 8.380 nan 0.000 0.448 219 K N -0.008 120.355 120.400 -0.062 0.000 2.353 219 K HA 0.113 4.432 4.320 -0.001 0.000 0.195 219 K C 0.324 176.869 176.600 -0.091 0.000 1.031 219 K CA 0.024 56.279 56.287 -0.055 0.000 1.079 219 K CB 0.732 33.219 32.500 -0.021 0.000 0.857 219 K HN 0.096 nan 8.250 nan 0.000 0.535 220 G N 1.901 110.604 108.800 -0.163 0.000 2.401 220 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.283 220 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.283 220 G C -0.078 174.774 174.900 -0.080 0.000 1.117 220 G CA 0.239 45.237 45.100 -0.170 0.000 1.051 220 G HN 0.453 nan 8.290 nan 0.000 0.510 221 E N -1.065 119.108 120.200 -0.045 0.000 2.526 221 E HA 0.230 4.580 4.350 -0.001 0.000 0.208 221 E C 0.911 177.532 176.600 0.036 0.000 0.997 221 E CA 0.686 57.086 56.400 0.000 0.000 0.961 221 E CB 1.046 30.752 29.700 0.010 0.000 1.030 221 E HN 0.364 nan 8.360 nan 0.000 0.483 222 T N -1.608 112.985 114.554 0.065 0.000 2.883 222 T HA 0.523 4.873 4.350 -0.001 0.000 0.301 222 T C 0.002 174.815 174.700 0.188 0.000 1.158 222 T CA -0.057 62.127 62.100 0.142 0.000 1.007 222 T CB 1.669 70.658 68.868 0.202 0.000 1.186 222 T HN -0.060 nan 8.240 nan 0.000 0.499 223 A N 2.443 125.382 122.820 0.198 0.000 1.935 223 A HA 0.476 4.796 4.320 -0.001 0.000 0.214 223 A C 0.604 178.429 177.584 0.401 0.000 1.178 223 A CA 0.889 53.060 52.037 0.225 0.000 0.640 223 A CB -0.386 18.697 19.000 0.138 0.000 0.825 223 A HN 0.795 nan 8.150 nan 0.000 0.447 224 M N -2.694 117.092 119.600 0.311 0.000 2.421 224 M HA 0.663 5.142 4.480 -0.001 0.000 0.287 224 M C -0.672 175.591 176.300 -0.062 0.000 1.183 224 M CA -0.241 55.155 55.300 0.160 0.000 0.916 224 M CB 1.675 34.337 32.600 0.104 0.000 1.701 224 M HN -0.086 nan 8.290 nan 0.000 0.470 225 T N 1.606 115.941 114.554 -0.365 0.000 2.883 225 T HA 0.835 5.185 4.350 -0.001 0.000 0.296 225 T C -1.553 172.956 174.700 -0.318 0.000 1.117 225 T CA -0.759 61.128 62.100 -0.355 0.000 1.006 225 T CB 1.210 69.746 68.868 -0.553 0.000 1.191 225 T HN 0.738 nan 8.240 nan 0.000 0.508 226 I N 4.267 124.726 120.570 -0.186 0.000 2.328 226 I HA 0.496 4.666 4.170 -0.001 0.000 0.287 226 I C 0.086 176.216 176.117 0.021 0.000 1.012 226 I CA -0.705 60.506 61.300 -0.149 0.000 1.195 226 I CB 0.860 38.719 38.000 -0.236 0.000 1.350 226 I HN 0.421 nan 8.210 nan 0.000 0.464 227 N N 3.438 122.064 118.700 -0.123 0.000 2.610 227 N HA 0.527 5.267 4.740 -0.001 0.000 0.264 227 N C -0.501 174.669 175.510 -0.567 0.000 1.348 227 N CA -0.310 52.650 53.050 -0.149 0.000 0.819 227 N CB 2.740 41.100 38.487 -0.212 0.000 1.521 227 N HN 0.607 nan 8.380 nan 0.000 0.497 228 G N 0.351 108.384 108.800 -1.279 0.000 2.525 228 G HA2 0.348 4.308 3.960 -0.001 0.000 0.287 228 G HA3 0.348 4.308 3.960 -0.001 0.000 0.287 228 G C -1.787 172.040 174.900 -1.789 0.000 1.350 228 G CA -0.815 43.193 45.100 -1.819 0.000 1.039 228 G HN 0.372 nan 8.290 nan 0.000 0.513 229 P HA -0.066 nan 4.420 nan 0.000 0.220 229 P C 1.349 178.095 177.300 -0.923 0.000 1.148 229 P CA 1.340 63.376 63.100 -1.773 0.000 0.803 229 P CB -0.014 31.043 31.700 -1.071 0.000 0.782 230 W N 0.205 121.311 121.300 -0.324 0.000 2.374 230 W HA -0.006 4.653 4.660 -0.001 0.000 0.288 230 W C 1.936 178.467 176.519 0.019 0.000 1.218 230 W CA 1.029 58.320 57.345 -0.090 0.000 1.245 230 W CB -1.936 27.512 29.460 -0.020 0.000 1.126 230 W HN -0.147 nan 8.180 nan 0.000 0.545 231 A N -0.018 122.685 122.820 -0.195 0.000 2.119 231 A HA -0.020 4.300 4.320 -0.001 0.000 0.216 231 A C 1.613 179.254 177.584 0.096 0.000 1.152 231 A CA 0.919 52.984 52.037 0.046 0.000 0.708 231 A CB -1.217 17.736 19.000 -0.079 0.000 0.805 231 A HN 0.406 nan 8.150 nan 0.000 0.460 232 W N 1.471 122.697 121.300 -0.124 0.000 2.321 232 W HA -0.255 4.404 4.660 -0.000 0.000 0.306 232 W C 2.852 179.383 176.519 0.020 0.000 1.217 232 W CA 1.505 58.776 57.345 -0.123 0.000 1.257 232 W CB -1.369 28.047 29.460 -0.074 0.000 1.145 232 W HN 0.578 nan 8.180 nan 0.000 0.509 233 S N 0.373 116.251 115.700 0.296 0.000 2.370 233 S HA -0.226 4.244 4.470 -0.001 0.000 0.226 233 S C 1.620 176.337 174.600 0.194 0.000 1.033 233 S CA 1.560 59.895 58.200 0.224 0.000 1.011 233 S CB -0.920 62.395 63.200 0.192 0.000 0.852 233 S HN 0.263 nan 8.310 nan 0.000 0.457 234 N N 1.997 120.811 118.700 0.189 0.000 2.331 234 N HA 0.114 4.854 4.740 -0.001 0.000 0.180 234 N C 1.752 177.362 175.510 0.167 0.000 1.019 234 N CA 1.390 54.540 53.050 0.168 0.000 0.881 234 N CB -0.410 38.183 38.487 0.177 0.000 0.972 234 N HN 0.585 nan 8.380 nan 0.000 0.435 235 I N 0.440 121.123 120.570 0.188 0.000 2.716 235 I HA -0.056 4.113 4.170 -0.001 0.000 0.259 235 I C 1.437 177.747 176.117 0.322 0.000 1.172 235 I CA 0.592 62.036 61.300 0.241 0.000 1.478 235 I CB -0.121 37.995 38.000 0.193 0.000 1.104 235 I HN -0.173 nan 8.210 nan 0.000 0.439 236 D N 1.276 121.876 120.400 0.334 0.000 2.117 236 D HA -0.129 4.510 4.640 -0.001 0.000 0.197 236 D C 2.232 178.607 176.300 0.125 0.000 0.987 236 D CA 1.754 55.889 54.000 0.225 0.000 0.829 236 D CB -0.186 40.728 40.800 0.191 0.000 0.961 236 D HN 0.287 nan 8.370 nan 0.000 0.460 237 T N 0.256 114.885 114.554 0.124 0.000 2.821 237 T HA -0.105 4.245 4.350 -0.001 0.000 0.267 237 T C 1.769 176.512 174.700 0.071 0.000 1.046 237 T CA 1.305 63.458 62.100 0.087 0.000 1.139 237 T CB -0.198 68.724 68.868 0.091 0.000 0.871 237 T HN 0.144 nan 8.240 nan 0.000 0.454 238 S N 0.867 116.618 115.700 0.085 0.000 2.840 238 S HA 0.182 4.652 4.470 -0.001 0.000 0.235 238 S C 0.205 174.826 174.600 0.036 0.000 0.968 238 S CA -0.464 57.770 58.200 0.057 0.000 1.026 238 S CB -0.771 62.467 63.200 0.062 0.000 0.788 238 S HN 0.281 nan 8.310 nan 0.000 0.487 239 K N 0.760 121.181 120.400 0.036 0.000 4.753 239 K HA -0.122 4.197 4.320 -0.001 0.000 0.281 239 K C -0.733 175.860 176.600 -0.013 0.000 0.743 239 K CA 0.599 56.889 56.287 0.006 0.000 0.788 239 K CB -1.698 30.798 32.500 -0.007 0.000 1.953 239 K HN 0.420 nan 8.250 nan 0.000 0.400 240 V N 0.949 120.865 119.914 0.003 0.000 2.715 240 V HA 0.264 4.384 4.120 -0.001 0.000 0.310 240 V C 0.269 176.323 176.094 -0.067 0.000 1.054 240 V CA -1.080 61.204 62.300 -0.026 0.000 0.928 240 V CB 2.068 33.878 31.823 -0.022 0.000 1.007 240 V HN 0.475 nan 8.190 nan 0.000 0.437 241 N N 2.839 121.492 118.700 -0.079 0.000 2.663 241 N HA 0.238 4.978 4.740 -0.001 0.000 0.250 241 N C -0.685 174.798 175.510 -0.044 0.000 1.129 241 N CA -0.297 52.684 53.050 -0.116 0.000 0.995 241 N CB -0.230 38.215 38.487 -0.071 0.000 1.324 241 N HN 0.678 nan 8.380 nan 0.000 0.512 242 Y N -0.092 120.182 120.300 -0.043 0.000 2.519 242 Y HA 0.874 5.423 4.550 -0.001 0.000 0.324 242 Y C 0.471 176.259 175.900 -0.187 0.000 1.214 242 Y CA -1.438 56.634 58.100 -0.047 0.000 1.260 242 Y CB 1.173 39.659 38.460 0.042 0.000 1.311 242 Y HN 0.216 nan 8.280 nan 0.000 0.505 243 G N 0.676 109.412 108.800 -0.108 0.000 2.739 243 G HA2 0.487 4.446 3.960 -0.001 0.000 0.292 243 G HA3 0.487 4.446 3.960 -0.001 0.000 0.292 243 G C -2.096 172.330 174.900 -0.789 0.000 1.444 243 G CA -0.790 44.011 45.100 -0.499 0.000 1.144 243 G HN 0.665 nan 8.290 nan 0.000 0.550 244 V N 1.515 121.253 119.914 -0.294 0.000 2.465 244 V HA 0.788 4.908 4.120 -0.001 0.000 0.279 244 V C 0.586 176.655 176.094 -0.040 0.000 1.045 244 V CA -0.191 62.014 62.300 -0.158 0.000 0.938 244 V CB 1.245 33.098 31.823 0.051 0.000 0.986 244 V HN 0.812 nan 8.190 nan 0.000 0.467 245 T N 2.678 117.262 114.554 0.050 0.000 2.816 245 T HA 0.439 4.788 4.350 -0.001 0.000 0.299 245 T C -0.658 174.084 174.700 0.070 0.000 1.230 245 T CA -0.329 61.849 62.100 0.129 0.000 1.007 245 T CB 1.984 71.023 68.868 0.285 0.000 1.289 245 T HN 0.540 nan 8.240 nan 0.000 0.508 246 V N 2.896 122.841 119.914 0.050 0.000 3.061 246 V HA 0.250 4.370 4.120 -0.001 0.000 0.306 246 V C 0.204 176.302 176.094 0.006 0.000 1.118 246 V CA 0.280 62.590 62.300 0.016 0.000 1.231 246 V CB 0.100 31.928 31.823 0.010 0.000 0.956 246 V HN 0.698 nan 8.190 nan 0.000 0.499 247 L N 7.334 128.550 121.223 -0.011 0.000 2.439 247 L HA 0.323 4.663 4.340 -0.001 0.000 0.269 247 L C -1.988 174.894 176.870 0.021 0.000 1.179 247 L CA -1.464 53.360 54.840 -0.027 0.000 0.828 247 L CB 0.547 42.592 42.059 -0.023 0.000 1.106 247 L HN 0.564 nan 8.230 nan 0.000 0.467 248 P HA 0.020 nan 4.420 nan 0.000 0.265 248 P C -0.568 177.002 177.300 0.450 0.000 1.193 248 P CA -0.234 62.898 63.100 0.054 0.000 0.765 248 P CB 0.430 31.887 31.700 -0.405 0.000 0.823 249 T N 0.524 115.274 114.554 0.326 0.000 2.899 249 T HA 0.604 4.954 4.350 -0.001 0.000 0.284 249 T C -0.778 174.030 174.700 0.181 0.000 1.004 249 T CA -0.477 61.746 62.100 0.205 0.000 1.043 249 T CB 0.376 69.272 68.868 0.048 0.000 1.013 249 T HN 0.215 nan 8.240 nan 0.000 0.518 250 F N 1.400 121.154 119.950 -0.326 0.000 2.565 250 F HA 0.562 5.089 4.527 -0.001 0.000 0.313 250 F C 0.667 176.235 175.800 -0.388 0.000 1.091 250 F CA -1.236 56.416 58.000 -0.579 0.000 0.915 250 F CB 1.812 40.100 39.000 -1.188 0.000 1.208 250 F HN 0.919 nan 8.300 nan 0.000 0.453 251 K N 3.778 123.350 120.400 -1.379 0.000 3.048 251 K HA -0.191 4.128 4.320 -0.001 0.000 0.274 251 K C 0.757 177.053 176.600 -0.506 0.000 1.098 251 K CA 1.344 57.000 56.287 -1.052 0.000 0.807 251 K CB -1.439 30.279 32.500 -1.302 0.000 1.217 251 K HN 1.797 nan 8.250 nan 0.000 0.477 252 G N -1.106 107.479 108.800 -0.359 0.000 2.141 252 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 252 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 252 G C -0.478 174.328 174.900 -0.157 0.000 0.982 252 G CA 0.483 45.459 45.100 -0.206 0.000 0.662 252 G HN 0.322 nan 8.290 nan 0.000 0.527 253 Q N -0.244 119.455 119.800 -0.169 0.000 2.377 253 Q HA 0.552 4.891 4.340 -0.001 0.000 0.271 253 Q C -2.889 173.063 176.000 -0.080 0.000 1.077 253 Q CA -2.329 53.406 55.803 -0.115 0.000 0.820 253 Q CB 2.029 30.695 28.738 -0.121 0.000 1.347 253 Q HN 0.148 nan 8.270 nan 0.000 0.444 254 P HA 0.037 nan 4.420 nan 0.000 0.269 254 P C -0.311 176.966 177.300 -0.039 0.000 1.209 254 P CA 0.210 63.291 63.100 -0.031 0.000 0.776 254 P CB 0.543 32.221 31.700 -0.038 0.000 0.876 255 S N 2.017 117.718 115.700 0.002 0.000 2.533 255 S HA 0.082 4.552 4.470 -0.001 0.000 0.282 255 S C 0.362 174.920 174.600 -0.070 0.000 1.304 255 S CA 0.047 58.234 58.200 -0.022 0.000 1.063 255 S CB -0.209 63.050 63.200 0.099 0.000 0.881 255 S HN 0.211 nan 8.310 nan 0.000 0.493 256 K N 5.065 125.378 120.400 -0.145 0.000 2.231 256 K HA 0.275 4.595 4.320 -0.001 0.000 0.255 256 K C -2.176 174.334 176.600 -0.151 0.000 1.108 256 K CA -1.911 54.297 56.287 -0.132 0.000 0.997 256 K CB 0.671 33.085 32.500 -0.143 0.000 1.549 256 K HN 0.371 nan 8.250 nan 0.000 0.419 257 P HA 0.084 nan 4.420 nan 0.000 0.277 257 P C -0.684 176.708 177.300 0.153 0.000 1.276 257 P CA -0.405 62.688 63.100 -0.012 0.000 0.788 257 P CB 0.591 32.288 31.700 -0.005 0.000 1.114 258 F N -0.414 119.696 119.950 0.267 0.000 2.391 258 F HA 0.190 4.717 4.527 -0.001 0.000 0.359 258 F C 0.157 176.157 175.800 0.333 0.000 1.122 258 F CA -1.080 57.153 58.000 0.388 0.000 1.120 258 F CB 0.513 39.887 39.000 0.623 0.000 1.142 258 F HN -0.117 nan 8.300 nan 0.000 0.483 259 V N 3.791 124.003 119.914 0.496 0.000 2.408 259 V HA 0.534 4.654 4.120 -0.001 0.000 0.267 259 V C 0.579 176.814 176.094 0.235 0.000 1.047 259 V CA -0.615 61.856 62.300 0.286 0.000 0.937 259 V CB 0.690 32.633 31.823 0.199 0.000 0.999 259 V HN 0.840 nan 8.190 nan 0.000 0.472 260 G N 3.855 112.781 108.800 0.211 0.000 2.502 260 G HA2 0.578 4.538 3.960 -0.001 0.000 0.311 260 G HA3 0.578 4.538 3.960 -0.001 0.000 0.311 260 G C -0.977 173.962 174.900 0.064 0.000 1.270 260 G CA -0.387 44.835 45.100 0.204 0.000 0.948 260 G HN 0.539 nan 8.290 nan 0.000 0.487 261 V N 4.015 123.899 119.914 -0.050 0.000 2.357 261 V HA 0.260 4.379 4.120 -0.001 0.000 0.284 261 V C 0.231 176.260 176.094 -0.108 0.000 1.018 261 V CA -0.854 61.368 62.300 -0.131 0.000 0.841 261 V CB 1.384 33.035 31.823 -0.288 0.000 0.991 261 V HN 0.728 nan 8.190 nan 0.000 0.437 262 L N 5.993 127.166 121.223 -0.082 0.000 2.562 262 L HA 0.256 4.595 4.340 -0.001 0.000 0.271 262 L C 0.501 177.303 176.870 -0.113 0.000 1.167 262 L CA 1.220 56.012 54.840 -0.081 0.000 0.917 262 L CB 0.346 42.410 42.059 0.008 0.000 1.187 262 L HN 0.787 nan 8.230 nan 0.000 0.482 263 S N 3.781 119.306 115.700 -0.292 0.000 2.621 263 S HA 0.889 5.358 4.470 -0.001 0.000 0.302 263 S C -0.439 173.971 174.600 -0.318 0.000 1.093 263 S CA -0.491 57.467 58.200 -0.403 0.000 1.017 263 S CB 1.836 64.568 63.200 -0.780 0.000 1.077 263 S HN 0.840 nan 8.310 nan 0.000 0.517 264 A N 1.194 123.885 122.820 -0.215 0.000 2.311 264 A HA 0.783 5.103 4.320 -0.001 0.000 0.306 264 A C 0.227 177.876 177.584 0.108 0.000 1.189 264 A CA -0.587 51.244 52.037 -0.343 0.000 0.791 264 A CB 0.541 18.928 19.000 -1.020 0.000 1.172 264 A HN 0.937 nan 8.150 nan 0.000 0.481 265 G N 0.649 109.620 108.800 0.285 0.000 2.601 265 G HA2 0.668 4.627 3.960 -0.001 0.000 0.317 265 G HA3 0.668 4.627 3.960 -0.001 0.000 0.317 265 G C -0.725 174.197 174.900 0.037 0.000 1.246 265 G CA -0.740 44.503 45.100 0.239 0.000 1.012 265 G HN 0.684 nan 8.290 nan 0.000 0.494 266 I N 0.806 121.399 120.570 0.039 0.000 2.447 266 I HA 0.179 4.349 4.170 -0.001 0.000 0.287 266 I C -0.287 175.820 176.117 -0.017 0.000 1.023 266 I CA -0.946 60.353 61.300 -0.001 0.000 1.083 266 I CB 1.900 39.926 38.000 0.043 0.000 1.245 266 I HN 0.310 nan 8.210 nan 0.000 0.434 267 N N 4.215 122.895 118.700 -0.034 0.000 2.315 267 N HA -0.051 4.689 4.740 -0.001 0.000 0.270 267 N C 0.955 176.434 175.510 -0.051 0.000 1.329 267 N CA 0.376 53.406 53.050 -0.033 0.000 0.860 267 N CB 1.297 39.742 38.487 -0.070 0.000 1.095 267 N HN 0.849 nan 8.380 nan 0.000 0.487 268 A N 3.702 126.487 122.820 -0.057 0.000 2.172 268 A HA 0.005 4.325 4.320 -0.001 0.000 0.216 268 A C 1.873 179.421 177.584 -0.060 0.000 1.154 268 A CA 1.462 53.470 52.037 -0.048 0.000 0.701 268 A CB -0.124 18.847 19.000 -0.048 0.000 0.789 268 A HN 0.739 nan 8.150 nan 0.000 0.465 269 A N 0.068 122.836 122.820 -0.087 0.000 2.081 269 A HA 0.283 4.602 4.320 -0.001 0.000 0.214 269 A C 1.504 179.043 177.584 -0.075 0.000 1.158 269 A CA 0.731 52.715 52.037 -0.088 0.000 0.724 269 A CB -0.634 18.294 19.000 -0.120 0.000 0.826 269 A HN 0.825 nan 8.150 nan 0.000 0.463 270 S N 0.423 116.078 115.700 -0.075 0.000 2.549 270 S HA 0.235 4.705 4.470 -0.001 0.000 0.286 270 S C -1.535 173.038 174.600 -0.044 0.000 1.314 270 S CA -0.609 57.551 58.200 -0.066 0.000 1.062 270 S CB 0.788 63.945 63.200 -0.072 0.000 0.865 270 S HN 0.127 nan 8.310 nan 0.000 0.498 271 P HA -0.031 nan 4.420 nan 0.000 0.217 271 P C -0.093 177.198 177.300 -0.016 0.000 1.150 271 P CA 1.110 64.195 63.100 -0.025 0.000 0.832 271 P CB -0.271 31.414 31.700 -0.024 0.000 0.787 272 N N -0.904 117.786 118.700 -0.017 0.000 2.816 272 N HA 0.244 4.984 4.740 -0.001 0.000 0.236 272 N C 0.318 175.825 175.510 -0.006 0.000 1.076 272 N CA -0.692 52.355 53.050 -0.005 0.000 0.902 272 N CB 0.955 39.443 38.487 0.002 0.000 1.149 272 N HN -0.067 nan 8.380 nan 0.000 0.506 273 K N 0.736 121.137 120.400 0.002 0.000 2.166 273 K HA 0.014 4.334 4.320 -0.001 0.000 0.201 273 K C 1.310 177.925 176.600 0.025 0.000 1.052 273 K CA 0.260 56.553 56.287 0.011 0.000 0.969 273 K CB 0.210 32.723 32.500 0.021 0.000 0.761 273 K HN 0.385 nan 8.250 nan 0.000 0.459 274 E N 1.389 121.607 120.200 0.030 0.000 2.187 274 E HA -0.199 4.151 4.350 -0.001 0.000 0.199 274 E C 1.936 178.565 176.600 0.048 0.000 1.004 274 E CA 1.116 57.540 56.400 0.040 0.000 0.813 274 E CB -0.080 29.642 29.700 0.037 0.000 0.736 274 E HN 0.320 nan 8.360 nan 0.000 0.468 275 L N -0.217 121.037 121.223 0.051 0.000 2.072 275 L HA -0.098 4.242 4.340 -0.001 0.000 0.205 275 L C 2.617 179.507 176.870 0.034 0.000 1.079 275 L CA 0.970 55.862 54.840 0.088 0.000 0.752 275 L CB -0.566 41.564 42.059 0.118 0.000 0.906 275 L HN 0.025 nan 8.230 nan 0.000 0.436 276 A N 0.073 122.883 122.820 -0.016 0.000 1.940 276 A HA -0.255 4.065 4.320 -0.001 0.000 0.219 276 A C 2.382 179.934 177.584 -0.053 0.000 1.176 276 A CA 1.834 53.840 52.037 -0.052 0.000 0.631 276 A CB -0.461 18.502 19.000 -0.060 0.000 0.814 276 A HN 0.308 nan 8.150 nan 0.000 0.446 277 K N -1.046 119.341 120.400 -0.021 0.000 2.432 277 K HA -0.068 4.252 4.320 -0.001 0.000 0.196 277 K C 1.360 177.931 176.600 -0.047 0.000 1.038 277 K CA 1.090 57.355 56.287 -0.036 0.000 0.986 277 K CB 0.068 32.599 32.500 0.052 0.000 0.782 277 K HN 0.397 nan 8.250 nan 0.000 0.485 278 E N -0.562 119.640 120.200 0.003 0.000 2.162 278 E HA 0.013 4.362 4.350 -0.001 0.000 0.193 278 E C 1.255 177.856 176.600 0.002 0.000 0.953 278 E CA 0.311 56.739 56.400 0.048 0.000 0.849 278 E CB -0.174 29.605 29.700 0.133 0.000 0.810 278 E HN 0.219 nan 8.360 nan 0.000 0.470 279 F N 0.773 120.530 119.950 -0.323 0.000 2.051 279 F HA -0.168 4.359 4.527 -0.001 0.000 0.296 279 F C 1.641 177.263 175.800 -0.298 0.000 1.122 279 F CA 1.577 59.200 58.000 -0.629 0.000 1.201 279 F CB -0.116 38.366 39.000 -0.865 0.000 0.978 279 F HN -0.031 nan 8.300 nan 0.000 0.472 280 L N -0.131 121.061 121.223 -0.051 0.000 2.068 280 L HA -0.108 4.232 4.340 -0.001 0.000 0.204 280 L C 2.435 179.136 176.870 -0.282 0.000 1.076 280 L CA 1.374 56.104 54.840 -0.184 0.000 0.753 280 L CB -0.800 41.045 42.059 -0.357 0.000 0.910 280 L HN 0.128 nan 8.230 nan 0.000 0.439 281 E N -0.004 119.986 120.200 -0.351 0.000 2.150 281 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 281 E C 1.621 178.066 176.600 -0.257 0.000 0.985 281 E CA 0.828 56.986 56.400 -0.404 0.000 0.814 281 E CB 0.092 29.500 29.700 -0.486 0.000 0.752 281 E HN 0.513 nan 8.360 nan 0.000 0.466 282 N N -1.195 117.446 118.700 -0.097 0.000 2.414 282 N HA -0.006 4.734 4.740 -0.001 0.000 0.177 282 N C 0.904 176.399 175.510 -0.024 0.000 1.062 282 N CA 0.568 53.622 53.050 0.008 0.000 0.890 282 N CB 0.447 39.044 38.487 0.184 0.000 1.070 282 N HN 0.132 nan 8.380 nan 0.000 0.454 283 Y N 0.304 120.438 120.300 -0.277 0.000 2.678 283 Y HA 0.181 4.731 4.550 -0.001 0.000 0.274 283 Y C 1.844 177.521 175.900 -0.372 0.000 1.114 283 Y CA -0.243 57.661 58.100 -0.326 0.000 1.274 283 Y CB -0.584 37.611 38.460 -0.442 0.000 1.438 283 Y HN -0.155 nan 8.280 nan 0.000 0.493 284 L N 0.217 121.216 121.223 -0.373 0.000 2.141 284 L HA 0.040 4.380 4.340 -0.001 0.000 0.209 284 L C 0.642 177.470 176.870 -0.069 0.000 1.094 284 L CA 1.751 56.435 54.840 -0.259 0.000 0.763 284 L CB -0.456 41.475 42.059 -0.213 0.000 0.908 284 L HN 0.112 nan 8.230 nan 0.000 0.437 285 L N 1.261 122.470 121.223 -0.023 0.000 2.865 285 L HA 0.237 4.577 4.340 -0.001 0.000 0.233 285 L C 0.279 177.181 176.870 0.053 0.000 1.320 285 L CA -0.145 54.739 54.840 0.073 0.000 1.225 285 L CB -1.149 41.038 42.059 0.214 0.000 1.542 285 L HN 0.331 nan 8.230 nan 0.000 0.432 286 T N -5.848 108.690 114.554 -0.027 0.000 2.768 286 T HA 0.261 4.611 4.350 -0.001 0.000 0.268 286 T C 0.641 175.292 174.700 -0.082 0.000 0.969 286 T CA -0.612 61.460 62.100 -0.045 0.000 1.008 286 T CB 2.082 70.892 68.868 -0.097 0.000 1.371 286 T HN 0.002 nan 8.240 nan 0.000 0.587 287 D N -0.041 120.313 120.400 -0.077 0.000 2.106 287 D HA -0.039 4.600 4.640 -0.001 0.000 0.203 287 D C 1.613 177.770 176.300 -0.240 0.000 0.977 287 D CA 1.061 54.999 54.000 -0.102 0.000 0.844 287 D CB 0.032 40.832 40.800 0.000 0.000 1.002 287 D HN 0.665 nan 8.370 nan 0.000 0.461 288 E N -0.371 119.739 120.200 -0.149 0.000 2.465 288 E HA 0.129 4.478 4.350 -0.001 0.000 0.191 288 E C 1.484 177.999 176.600 -0.141 0.000 1.053 288 E CA 0.005 56.320 56.400 -0.142 0.000 0.869 288 E CB 0.808 30.466 29.700 -0.070 0.000 0.977 288 E HN 0.258 nan 8.360 nan 0.000 0.483 289 G N 1.534 110.238 108.800 -0.159 0.000 2.473 289 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.212 289 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.212 289 G C 1.512 176.319 174.900 -0.154 0.000 1.211 289 G CA -0.174 44.848 45.100 -0.130 0.000 0.813 289 G HN 0.090 nan 8.290 nan 0.000 0.541 290 L N 0.576 121.670 121.223 -0.214 0.000 2.042 290 L HA -0.110 4.230 4.340 -0.001 0.000 0.210 290 L C 2.751 179.391 176.870 -0.385 0.000 1.076 290 L CA 1.941 56.635 54.840 -0.243 0.000 0.749 290 L CB -0.585 41.334 42.059 -0.234 0.000 0.893 290 L HN 0.451 nan 8.230 nan 0.000 0.432 291 E N -0.058 119.727 120.200 -0.692 0.000 2.035 291 E HA -0.300 4.050 4.350 -0.001 0.000 0.204 291 E C 2.154 178.675 176.600 -0.131 0.000 1.025 291 E CA 1.889 57.981 56.400 -0.515 0.000 0.835 291 E CB -0.056 29.429 29.700 -0.358 0.000 0.764 291 E HN 0.480 nan 8.360 nan 0.000 0.457 292 A N 0.252 123.007 122.820 -0.108 0.000 1.892 292 A HA -0.204 4.116 4.320 -0.001 0.000 0.218 292 A C 2.460 180.026 177.584 -0.031 0.000 1.188 292 A CA 1.901 53.911 52.037 -0.045 0.000 0.631 292 A CB -0.899 18.079 19.000 -0.036 0.000 0.822 292 A HN 0.252 nan 8.150 nan 0.000 0.447 293 V N 0.689 120.578 119.914 -0.041 0.000 2.255 293 V HA -0.326 3.793 4.120 -0.001 0.000 0.247 293 V C 2.413 178.511 176.094 0.006 0.000 1.051 293 V CA 2.497 64.782 62.300 -0.026 0.000 1.018 293 V CB -1.266 30.541 31.823 -0.026 0.000 0.641 293 V HN 0.834 nan 8.190 nan 0.000 0.445 294 N N 0.279 119.005 118.700 0.044 0.000 2.104 294 N HA -0.229 4.511 4.740 -0.001 0.000 0.190 294 N C 1.780 177.346 175.510 0.093 0.000 1.024 294 N CA 1.601 54.720 53.050 0.115 0.000 0.853 294 N CB -0.203 38.438 38.487 0.258 0.000 1.008 294 N HN 0.431 nan 8.380 nan 0.000 0.424 295 K N -0.336 120.107 120.400 0.071 0.000 2.362 295 K HA -0.125 4.195 4.320 -0.001 0.000 0.200 295 K C 1.124 177.739 176.600 0.025 0.000 1.046 295 K CA 0.900 57.221 56.287 0.057 0.000 0.952 295 K CB -0.050 32.478 32.500 0.047 0.000 0.753 295 K HN 0.346 nan 8.250 nan 0.000 0.466 296 D N 0.894 121.294 120.400 -0.001 0.000 2.092 296 D HA -0.067 4.573 4.640 -0.001 0.000 0.203 296 D C -0.073 176.226 176.300 -0.001 0.000 0.978 296 D CA 1.399 55.379 54.000 -0.033 0.000 0.861 296 D CB 0.301 41.044 40.800 -0.095 0.000 1.005 296 D HN -0.217 nan 8.370 nan 0.000 0.450 297 K N -0.483 119.926 120.400 0.016 0.000 2.471 297 K HA 0.466 4.785 4.320 -0.001 0.000 0.252 297 K C -2.686 173.961 176.600 0.079 0.000 0.938 297 K CA -2.506 53.813 56.287 0.053 0.000 0.796 297 K CB 2.141 34.673 32.500 0.053 0.000 1.161 297 K HN -0.109 nan 8.250 nan 0.000 0.425 298 P HA -0.042 nan 4.420 nan 0.000 0.260 298 P C 0.356 177.732 177.300 0.126 0.000 1.172 298 P CA 0.321 63.506 63.100 0.142 0.000 0.760 298 P CB 0.459 32.275 31.700 0.192 0.000 0.773 299 L N 2.240 123.541 121.223 0.129 0.000 2.362 299 L HA -0.002 4.338 4.340 -0.001 0.000 0.219 299 L C 1.584 178.510 176.870 0.093 0.000 1.134 299 L CA 1.621 56.525 54.840 0.107 0.000 0.807 299 L CB -0.747 41.390 42.059 0.130 0.000 0.927 299 L HN 0.809 nan 8.230 nan 0.000 0.447 300 G N -1.205 107.663 108.800 0.114 0.000 2.594 300 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.217 300 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.217 300 G C -0.227 174.749 174.900 0.126 0.000 1.163 300 G CA -0.249 44.899 45.100 0.080 0.000 1.074 300 G HN 0.430 nan 8.290 nan 0.000 0.589 301 A N -0.728 122.149 122.820 0.095 0.000 2.274 301 A HA 0.971 5.291 4.320 -0.001 0.000 0.297 301 A C 0.551 178.203 177.584 0.113 0.000 1.191 301 A CA 0.682 52.779 52.037 0.101 0.000 0.889 301 A CB 0.782 19.827 19.000 0.075 0.000 1.294 301 A HN 2.378 nan 8.150 nan 0.000 0.506 302 V N -4.031 115.964 119.914 0.134 0.000 2.789 302 V HA 0.719 4.839 4.120 -0.001 0.000 0.311 302 V C 0.674 176.872 176.094 0.173 0.000 1.073 302 V CA -0.083 62.315 62.300 0.163 0.000 0.921 302 V CB 0.916 32.887 31.823 0.247 0.000 1.009 302 V HN 1.584 nan 8.190 nan 0.000 0.426 303 A N 3.637 126.517 122.820 0.099 0.000 2.070 303 A HA 0.159 4.479 4.320 -0.001 0.000 0.220 303 A C 0.915 178.610 177.584 0.184 0.000 1.159 303 A CA 1.032 53.099 52.037 0.050 0.000 0.656 303 A CB -0.620 18.290 19.000 -0.151 0.000 0.800 303 A HN 0.836 nan 8.150 nan 0.000 0.453 304 L N -0.126 121.199 121.223 0.169 0.000 2.380 304 L HA 0.194 4.534 4.340 -0.001 0.000 0.273 304 L C 1.330 178.267 176.870 0.112 0.000 1.138 304 L CA 0.254 55.162 54.840 0.112 0.000 0.832 304 L CB 0.930 43.070 42.059 0.135 0.000 1.124 304 L HN 0.191 nan 8.230 nan 0.000 0.454 305 K N 0.676 120.991 120.400 -0.142 0.000 2.103 305 K HA -0.115 4.205 4.320 -0.001 0.000 0.204 305 K C 2.076 178.671 176.600 -0.008 0.000 1.052 305 K CA 1.294 57.404 56.287 -0.294 0.000 0.945 305 K CB -0.011 32.215 32.500 -0.456 0.000 0.722 305 K HN 0.708 nan 8.250 nan 0.000 0.443 306 S N 0.236 115.961 115.700 0.041 0.000 2.338 306 S HA -0.181 4.289 4.470 -0.001 0.000 0.218 306 S C 1.871 176.566 174.600 0.158 0.000 1.032 306 S CA 0.902 59.155 58.200 0.089 0.000 0.999 306 S CB -0.360 62.895 63.200 0.091 0.000 0.905 306 S HN 0.395 nan 8.310 nan 0.000 0.439 307 Y N 1.823 122.159 120.300 0.061 0.000 2.583 307 Y HA 0.193 4.743 4.550 -0.001 0.000 0.293 307 Y C 2.076 178.035 175.900 0.098 0.000 1.157 307 Y CA 1.140 59.282 58.100 0.070 0.000 1.315 307 Y CB -0.238 38.261 38.460 0.065 0.000 1.021 307 Y HN 0.351 nan 8.280 nan 0.000 0.536 308 E N 0.811 121.095 120.200 0.139 0.000 2.028 308 E HA -0.185 4.165 4.350 -0.001 0.000 0.191 308 E C 1.887 178.515 176.600 0.047 0.000 0.988 308 E CA 1.929 58.407 56.400 0.130 0.000 0.799 308 E CB -0.145 29.774 29.700 0.365 0.000 0.755 308 E HN 0.594 nan 8.360 nan 0.000 0.447 309 E N 0.337 120.579 120.200 0.071 0.000 2.049 309 E HA -0.265 4.085 4.350 -0.001 0.000 0.198 309 E C 2.123 178.705 176.600 -0.030 0.000 1.007 309 E CA 1.513 57.935 56.400 0.037 0.000 0.809 309 E CB -0.208 29.522 29.700 0.049 0.000 0.749 309 E HN 0.381 nan 8.360 nan 0.000 0.450 310 E N 0.409 120.561 120.200 -0.080 0.000 2.118 310 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 310 E C 2.024 178.484 176.600 -0.233 0.000 0.992 310 E CA 0.856 57.168 56.400 -0.146 0.000 0.804 310 E CB 0.043 29.651 29.700 -0.152 0.000 0.741 310 E HN 0.242 nan 8.360 nan 0.000 0.458 311 L N -0.203 120.820 121.223 -0.333 0.000 2.270 311 L HA 0.034 4.374 4.340 -0.001 0.000 0.210 311 L C 2.481 179.293 176.870 -0.097 0.000 1.104 311 L CA 0.537 55.229 54.840 -0.247 0.000 0.804 311 L CB -0.247 41.648 42.059 -0.274 0.000 0.937 311 L HN 0.146 nan 8.230 nan 0.000 0.450 312 A N 0.278 123.063 122.820 -0.057 0.000 2.131 312 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 312 A C 2.207 179.781 177.584 -0.017 0.000 1.158 312 A CA 1.380 53.411 52.037 -0.011 0.000 0.665 312 A CB -0.317 18.695 19.000 0.020 0.000 0.795 312 A HN 0.300 nan 8.150 nan 0.000 0.460 313 K N 0.033 120.412 120.400 -0.034 0.000 2.097 313 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 313 K C 0.360 176.937 176.600 -0.038 0.000 1.049 313 K CA 0.991 57.260 56.287 -0.031 0.000 0.933 313 K CB -0.078 32.402 32.500 -0.035 0.000 0.717 313 K HN 0.419 nan 8.250 nan 0.000 0.442 314 D N 0.311 120.681 120.400 -0.051 0.000 2.346 314 D HA 0.029 4.669 4.640 -0.001 0.000 0.260 314 D C -1.957 174.309 176.300 -0.057 0.000 1.252 314 D CA -2.233 51.725 54.000 -0.070 0.000 0.895 314 D CB 1.276 42.022 40.800 -0.090 0.000 1.097 314 D HN -0.130 nan 8.370 nan 0.000 0.489 315 P HA -0.171 nan 4.420 nan 0.000 0.215 315 P C 1.192 178.482 177.300 -0.017 0.000 1.157 315 P CA 1.335 64.420 63.100 -0.026 0.000 0.868 315 P CB 0.160 31.847 31.700 -0.021 0.000 0.788 316 R N -0.696 119.750 120.500 -0.089 0.000 2.133 316 R HA -0.199 4.140 4.340 -0.001 0.000 0.245 316 R C 2.145 178.552 176.300 0.178 0.000 1.137 316 R CA 1.672 57.711 56.100 -0.102 0.000 0.947 316 R CB -1.760 28.149 30.300 -0.652 0.000 0.865 316 R HN 0.211 nan 8.270 nan 0.000 0.437 317 I N 1.304 121.955 120.570 0.135 0.000 2.113 317 I HA -0.242 3.928 4.170 -0.001 0.000 0.238 317 I C 2.730 178.922 176.117 0.125 0.000 1.070 317 I CA 1.793 63.230 61.300 0.229 0.000 1.332 317 I CB -0.669 37.410 38.000 0.132 0.000 1.044 317 I HN 0.226 nan 8.210 nan 0.000 0.402 318 A N 0.260 123.116 122.820 0.061 0.000 1.997 318 A HA -0.245 4.075 4.320 -0.001 0.000 0.221 318 A C 2.469 180.074 177.584 0.035 0.000 1.172 318 A CA 2.226 54.285 52.037 0.037 0.000 0.645 318 A CB -1.136 17.877 19.000 0.022 0.000 0.813 318 A HN 0.465 nan 8.150 nan 0.000 0.454 319 A N -1.622 121.232 122.820 0.057 0.000 1.872 319 A HA -0.032 4.288 4.320 -0.001 0.000 0.214 319 A C 2.311 179.920 177.584 0.041 0.000 1.187 319 A CA 2.149 54.217 52.037 0.051 0.000 0.614 319 A CB -1.218 17.824 19.000 0.070 0.000 0.826 319 A HN 0.400 nan 8.150 nan 0.000 0.442 320 T N -0.255 114.347 114.554 0.081 0.000 2.652 320 T HA -0.219 4.130 4.350 -0.001 0.000 0.267 320 T C 1.961 176.664 174.700 0.005 0.000 1.039 320 T CA 2.165 64.286 62.100 0.035 0.000 1.153 320 T CB -0.321 68.576 68.868 0.049 0.000 0.863 320 T HN 0.461 nan 8.240 nan 0.000 0.428 321 M N 1.507 121.113 119.600 0.010 0.000 2.080 321 M HA -0.070 4.409 4.480 -0.001 0.000 0.260 321 M C 2.057 178.298 176.300 -0.098 0.000 1.068 321 M CA 1.813 57.089 55.300 -0.039 0.000 1.109 321 M CB -0.617 31.956 32.600 -0.045 0.000 1.342 321 M HN 0.288 nan 8.290 nan 0.000 0.405 322 E N -0.591 119.568 120.200 -0.069 0.000 2.077 322 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 322 E C 1.800 178.344 176.600 -0.093 0.000 0.989 322 E CA 1.324 57.674 56.400 -0.084 0.000 0.800 322 E CB -0.149 29.527 29.700 -0.040 0.000 0.746 322 E HN 0.598 nan 8.360 nan 0.000 0.452 323 N N 0.429 119.093 118.700 -0.060 0.000 2.104 323 N HA -0.183 4.557 4.740 -0.001 0.000 0.190 323 N C 1.746 177.215 175.510 -0.069 0.000 1.024 323 N CA 1.324 54.342 53.050 -0.054 0.000 0.853 323 N CB -0.308 38.156 38.487 -0.038 0.000 1.008 323 N HN 0.234 nan 8.380 nan 0.000 0.424 324 A N 1.263 124.035 122.820 -0.080 0.000 1.902 324 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 324 A C 1.960 179.378 177.584 -0.277 0.000 1.181 324 A CA 1.260 53.239 52.037 -0.096 0.000 0.623 324 A CB -0.575 18.408 19.000 -0.028 0.000 0.818 324 A HN 0.387 nan 8.150 nan 0.000 0.443 325 Q N -1.277 118.284 119.800 -0.398 0.000 2.515 325 Q HA -0.011 4.328 4.340 -0.001 0.000 0.212 325 Q C 1.121 176.970 176.000 -0.252 0.000 0.970 325 Q CA 0.895 56.401 55.803 -0.494 0.000 0.941 325 Q CB 0.031 28.498 28.738 -0.451 0.000 0.998 325 Q HN 0.495 nan 8.270 nan 0.000 0.518 326 K N -0.711 119.592 120.400 -0.161 0.000 2.373 326 K HA 0.130 4.450 4.320 -0.001 0.000 0.200 326 K C 0.547 177.112 176.600 -0.059 0.000 1.054 326 K CA 0.081 56.312 56.287 -0.094 0.000 1.065 326 K CB 1.022 33.481 32.500 -0.068 0.000 0.886 326 K HN 0.184 nan 8.250 nan 0.000 0.546 327 G N -0.001 108.771 108.800 -0.046 0.000 2.606 327 G HA2 0.241 4.201 3.960 -0.001 0.000 0.262 327 G HA3 0.241 4.201 3.960 -0.001 0.000 0.262 327 G C -1.179 173.782 174.900 0.101 0.000 1.394 327 G CA -0.307 44.816 45.100 0.038 0.000 1.044 327 G HN 0.111 nan 8.290 nan 0.000 0.553 328 E N -0.700 119.643 120.200 0.239 0.000 2.218 328 E HA 0.327 4.676 4.350 -0.001 0.000 0.263 328 E C -0.674 176.148 176.600 0.369 0.000 0.879 328 E CA -0.734 55.859 56.400 0.322 0.000 0.762 328 E CB 1.196 31.167 29.700 0.452 0.000 1.166 328 E HN 0.252 nan 8.360 nan 0.000 0.415 329 I N 4.909 125.611 120.570 0.220 0.000 2.624 329 I HA 0.010 4.180 4.170 -0.001 0.000 0.307 329 I C 1.019 177.235 176.117 0.164 0.000 1.191 329 I CA 0.479 61.851 61.300 0.120 0.000 1.708 329 I CB -0.520 37.487 38.000 0.011 0.000 1.521 329 I HN 0.570 nan 8.210 nan 0.000 0.805 330 M N 7.358 127.096 119.600 0.231 0.000 2.330 330 M HA -0.046 4.434 4.480 -0.001 0.000 0.436 330 M C -1.979 174.342 176.300 0.037 0.000 1.536 330 M CA -0.663 54.650 55.300 0.021 0.000 0.842 330 M CB 0.188 32.690 32.600 -0.163 0.000 2.060 330 M HN 0.193 nan 8.290 nan 0.000 0.511 331 P HA -0.079 nan 4.420 nan 0.000 0.260 331 P C -0.417 176.634 177.300 -0.415 0.000 1.172 331 P CA 0.430 63.231 63.100 -0.498 0.000 0.760 331 P CB 0.235 31.498 31.700 -0.729 0.000 0.773 332 N N 3.758 122.278 118.700 -0.301 0.000 2.373 332 N HA -0.034 4.706 4.740 -0.001 0.000 0.181 332 N C 0.693 176.103 175.510 -0.167 0.000 1.082 332 N CA 0.230 53.149 53.050 -0.219 0.000 0.885 332 N CB -0.919 37.536 38.487 -0.053 0.000 0.977 332 N HN 0.414 nan 8.380 nan 0.000 0.462 333 I N -1.188 119.212 120.570 -0.283 0.000 2.932 333 I HA 0.065 4.235 4.170 -0.001 0.000 0.295 333 I C -1.238 174.749 176.117 -0.217 0.000 1.227 333 I CA -1.263 59.880 61.300 -0.262 0.000 1.429 333 I CB -0.000 37.709 38.000 -0.484 0.000 1.339 333 I HN -0.172 nan 8.210 nan 0.000 0.589 334 P HA -0.084 nan 4.420 nan 0.000 0.225 334 P C 0.791 178.056 177.300 -0.059 0.000 1.156 334 P CA 1.136 64.195 63.100 -0.068 0.000 0.787 334 P CB 0.130 31.815 31.700 -0.025 0.000 0.802 335 Q N -1.232 118.503 119.800 -0.108 0.000 2.322 335 Q HA 0.145 4.485 4.340 -0.001 0.000 0.203 335 Q C 1.851 177.888 176.000 0.062 0.000 0.923 335 Q CA 0.240 56.029 55.803 -0.023 0.000 0.949 335 Q CB -0.496 28.220 28.738 -0.037 0.000 1.039 335 Q HN 0.107 nan 8.270 nan 0.000 0.496 336 M N 0.362 119.939 119.600 -0.038 0.000 2.175 336 M HA -0.139 4.340 4.480 -0.001 0.000 0.264 336 M C 1.781 178.130 176.300 0.081 0.000 1.063 336 M CA 1.772 57.055 55.300 -0.028 0.000 1.119 336 M CB -0.287 32.169 32.600 -0.241 0.000 1.377 336 M HN 0.262 nan 8.290 nan 0.000 0.415 337 S N 0.207 115.997 115.700 0.150 0.000 2.370 337 S HA -0.106 4.364 4.470 -0.001 0.000 0.226 337 S C 2.149 176.923 174.600 0.289 0.000 1.033 337 S CA 1.277 59.641 58.200 0.273 0.000 1.011 337 S CB -1.329 61.964 63.200 0.155 0.000 0.852 337 S HN 0.576 nan 8.310 nan 0.000 0.457 338 A N 1.399 124.353 122.820 0.222 0.000 1.898 338 A HA 0.099 4.419 4.320 -0.001 0.000 0.216 338 A C 1.961 179.705 177.584 0.267 0.000 1.181 338 A CA 1.329 53.508 52.037 0.237 0.000 0.620 338 A CB -1.148 17.963 19.000 0.184 0.000 0.819 338 A HN 0.595 nan 8.150 nan 0.000 0.442 339 F N -0.711 119.299 119.950 0.100 0.000 2.065 339 F HA -0.272 4.255 4.527 -0.001 0.000 0.298 339 F C 2.069 177.875 175.800 0.011 0.000 1.112 339 F CA 2.038 60.021 58.000 -0.028 0.000 1.212 339 F CB -0.569 38.326 39.000 -0.176 0.000 0.975 339 F HN 0.430 nan 8.300 nan 0.000 0.476 340 W N -0.570 120.778 121.300 0.079 0.000 2.285 340 W HA -0.377 4.283 4.660 -0.001 0.000 0.333 340 W C 2.659 179.117 176.519 -0.102 0.000 1.290 340 W CA 1.885 59.214 57.345 -0.027 0.000 1.234 340 W CB -1.216 28.314 29.460 0.117 0.000 1.154 340 W HN 0.306 nan 8.180 nan 0.000 0.463 341 Y N 0.414 120.839 120.300 0.209 0.000 2.352 341 Y HA -0.050 4.500 4.550 -0.001 0.000 0.292 341 Y C 1.994 177.905 175.900 0.018 0.000 1.136 341 Y CA 1.556 59.713 58.100 0.094 0.000 1.227 341 Y CB -0.598 37.910 38.460 0.081 0.000 0.991 341 Y HN -0.077 nan 8.280 nan 0.000 0.545 342 A N -0.796 121.878 122.820 -0.243 0.000 2.238 342 A HA 0.169 4.489 4.320 -0.001 0.000 0.208 342 A C 1.794 179.192 177.584 -0.310 0.000 1.177 342 A CA 1.039 52.865 52.037 -0.350 0.000 0.804 342 A CB -0.556 18.362 19.000 -0.136 0.000 0.823 342 A HN 0.382 nan 8.150 nan 0.000 0.482 343 V N -1.294 118.439 119.914 -0.301 0.000 3.048 343 V HA 0.018 4.138 4.120 -0.001 0.000 0.241 343 V C 2.254 178.286 176.094 -0.103 0.000 1.129 343 V CA 1.091 63.258 62.300 -0.221 0.000 1.128 343 V CB -0.257 31.367 31.823 -0.332 0.000 0.849 343 V HN 0.586 nan 8.190 nan 0.000 0.475 344 R N 0.421 120.875 120.500 -0.075 0.000 2.211 344 R HA -0.169 4.171 4.340 -0.001 0.000 0.240 344 R C 1.953 178.187 176.300 -0.109 0.000 1.144 344 R CA 2.194 58.274 56.100 -0.034 0.000 0.992 344 R CB -0.260 30.050 30.300 0.017 0.000 0.869 344 R HN 0.590 nan 8.270 nan 0.000 0.462 345 T N -0.625 113.791 114.554 -0.230 0.000 2.814 345 T HA 0.091 4.440 4.350 -0.001 0.000 0.254 345 T C 1.844 176.474 174.700 -0.117 0.000 1.037 345 T CA 0.828 62.802 62.100 -0.210 0.000 1.143 345 T CB -0.392 68.282 68.868 -0.322 0.000 0.866 345 T HN 0.359 nan 8.240 nan 0.000 0.431 346 A N 1.130 123.881 122.820 -0.116 0.000 1.873 346 A HA -0.087 4.233 4.320 -0.001 0.000 0.218 346 A C 2.540 180.107 177.584 -0.028 0.000 1.193 346 A CA 1.628 53.625 52.037 -0.066 0.000 0.629 346 A CB -1.279 17.681 19.000 -0.066 0.000 0.826 346 A HN 0.308 nan 8.150 nan 0.000 0.447 347 V N 0.233 120.143 119.914 -0.007 0.000 2.759 347 V HA -0.160 3.960 4.120 -0.001 0.000 0.256 347 V C 2.147 178.247 176.094 0.011 0.000 1.080 347 V CA 1.537 63.852 62.300 0.026 0.000 1.101 347 V CB -0.499 31.372 31.823 0.079 0.000 0.698 347 V HN 0.496 nan 8.190 nan 0.000 0.477 348 I N 0.463 121.028 120.570 -0.007 0.000 2.235 348 I HA -0.075 4.095 4.170 -0.001 0.000 0.241 348 I C 2.236 178.343 176.117 -0.015 0.000 1.085 348 I CA 1.265 62.558 61.300 -0.012 0.000 1.378 348 I CB -1.837 36.152 38.000 -0.017 0.000 1.076 348 I HN 0.347 nan 8.210 nan 0.000 0.415 349 N N 1.825 120.513 118.700 -0.021 0.000 2.149 349 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 349 N C 1.892 177.394 175.510 -0.013 0.000 1.019 349 N CA 1.722 54.761 53.050 -0.018 0.000 0.857 349 N CB -0.471 38.002 38.487 -0.022 0.000 0.997 349 N HN 0.387 nan 8.380 nan 0.000 0.426 350 A N 0.537 123.350 122.820 -0.011 0.000 1.930 350 A HA 0.118 4.438 4.320 -0.001 0.000 0.217 350 A C 2.304 179.884 177.584 -0.008 0.000 1.175 350 A CA 1.747 53.780 52.037 -0.007 0.000 0.627 350 A CB -0.743 18.256 19.000 -0.002 0.000 0.815 350 A HN 0.323 nan 8.150 nan 0.000 0.443 351 A N 0.340 123.155 122.820 -0.008 0.000 1.897 351 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 351 A C 2.424 179.997 177.584 -0.017 0.000 1.181 351 A CA 1.995 54.024 52.037 -0.014 0.000 0.620 351 A CB -0.945 18.045 19.000 -0.016 0.000 0.821 351 A HN 0.967 nan 8.150 nan 0.000 0.443 352 S N -1.587 114.104 115.700 -0.015 0.000 2.507 352 S HA 0.262 4.732 4.470 -0.001 0.000 0.235 352 S C 1.592 176.185 174.600 -0.012 0.000 0.988 352 S CA 1.295 59.486 58.200 -0.015 0.000 0.944 352 S CB -0.536 62.657 63.200 -0.013 0.000 0.762 352 S HN 1.953 nan 8.310 nan 0.000 0.526 353 G N 0.769 109.562 108.800 -0.011 0.000 2.176 353 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.253 353 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.253 353 G C 1.002 175.898 174.900 -0.007 0.000 0.979 353 G CA 0.679 45.774 45.100 -0.009 0.000 0.641 353 G HN 0.987 nan 8.290 nan 0.000 0.530 354 R N -0.529 119.967 120.500 -0.008 0.000 2.152 354 R HA 0.365 4.705 4.340 -0.001 0.000 0.232 354 R C 1.365 177.661 176.300 -0.006 0.000 1.117 354 R CA 2.347 58.443 56.100 -0.006 0.000 0.981 354 R CB -0.292 30.003 30.300 -0.007 0.000 0.870 354 R HN 0.686 nan 8.270 nan 0.000 0.451 355 Q N -2.727 117.069 119.800 -0.007 0.000 2.615 355 Q HA 0.423 4.762 4.340 -0.001 0.000 0.298 355 Q C -1.135 174.862 176.000 -0.005 0.000 1.023 355 Q CA -0.665 55.134 55.803 -0.006 0.000 0.768 355 Q CB 2.429 31.162 28.738 -0.008 0.000 1.500 355 Q HN 0.279 nan 8.270 nan 0.000 0.441 356 T N -0.903 113.649 114.554 -0.003 0.000 2.936 356 T HA 0.291 4.641 4.350 -0.001 0.000 0.282 356 T C 1.217 175.917 174.700 -0.000 0.000 1.003 356 T CA -0.460 61.640 62.100 -0.000 0.000 1.005 356 T CB 0.987 69.857 68.868 0.002 0.000 1.097 356 T HN 0.373 nan 8.240 nan 0.000 0.532 357 V N 2.220 122.135 119.914 0.002 0.000 2.252 357 V HA -0.151 3.968 4.120 -0.001 0.000 0.249 357 V C 2.181 178.277 176.094 0.003 0.000 1.056 357 V CA 2.284 64.586 62.300 0.003 0.000 1.022 357 V CB -0.868 30.959 31.823 0.007 0.000 0.641 357 V HN 0.815 nan 8.190 nan 0.000 0.445 358 D N 0.532 120.935 120.400 0.005 0.000 2.218 358 D HA -0.034 4.605 4.640 -0.001 0.000 0.204 358 D C 2.058 178.359 176.300 0.002 0.000 0.976 358 D CA 1.414 55.417 54.000 0.005 0.000 0.853 358 D CB -0.322 40.483 40.800 0.007 0.000 0.939 358 D HN 0.494 nan 8.370 nan 0.000 0.481 359 A N 1.094 123.915 122.820 0.000 0.000 1.826 359 A HA 0.169 4.489 4.320 -0.001 0.000 0.214 359 A C 2.234 179.814 177.584 -0.007 0.000 1.212 359 A CA 1.675 53.711 52.037 -0.002 0.000 0.605 359 A CB -1.230 17.769 19.000 -0.002 0.000 0.861 359 A HN 0.194 nan 8.150 nan 0.000 0.447 360 A N -0.065 122.749 122.820 -0.010 0.000 1.862 360 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 360 A C 2.132 179.704 177.584 -0.020 0.000 1.251 360 A CA 1.955 53.981 52.037 -0.018 0.000 0.673 360 A CB -1.317 17.672 19.000 -0.017 0.000 0.843 360 A HN 0.562 nan 8.150 nan 0.000 0.458 361 L N -1.186 120.030 121.223 -0.012 0.000 2.058 361 L HA -0.403 3.937 4.340 -0.001 0.000 0.226 361 L C 3.089 179.951 176.870 -0.014 0.000 1.089 361 L CA 1.942 56.777 54.840 -0.008 0.000 0.799 361 L CB -0.786 41.276 42.059 0.004 0.000 0.900 361 L HN 0.590 nan 8.230 nan 0.000 0.442 362 A N -0.484 122.331 122.820 -0.008 0.000 1.873 362 A HA -0.263 4.057 4.320 -0.001 0.000 0.218 362 A C 2.468 180.047 177.584 -0.008 0.000 1.193 362 A CA 2.285 54.319 52.037 -0.005 0.000 0.629 362 A CB -0.984 18.016 19.000 0.000 0.000 0.826 362 A HN 0.503 nan 8.150 nan 0.000 0.447 363 A N -0.368 122.445 122.820 -0.012 0.000 2.024 363 A HA 0.115 4.435 4.320 -0.001 0.000 0.220 363 A C 2.444 180.012 177.584 -0.026 0.000 1.164 363 A CA 2.120 54.149 52.037 -0.014 0.000 0.643 363 A CB -1.003 17.986 19.000 -0.018 0.000 0.806 363 A HN 1.234 nan 8.150 nan 0.000 0.451 364 A N -1.043 121.752 122.820 -0.042 0.000 1.948 364 A HA -0.275 4.045 4.320 -0.001 0.000 0.220 364 A C 2.068 179.627 177.584 -0.043 0.000 1.177 364 A CA 2.174 54.170 52.037 -0.069 0.000 0.636 364 A CB -0.522 18.423 19.000 -0.093 0.000 0.815 364 A HN 0.509 nan 8.150 nan 0.000 0.449 365 Q N -0.335 119.455 119.800 -0.017 0.000 2.152 365 Q HA -0.148 4.191 4.340 -0.001 0.000 0.206 365 Q C 2.144 178.160 176.000 0.027 0.000 0.985 365 Q CA 2.501 58.310 55.803 0.011 0.000 0.863 365 Q CB -0.690 28.058 28.738 0.016 0.000 0.904 365 Q HN 0.774 nan 8.270 nan 0.000 0.422 366 T N -0.405 114.159 114.554 0.017 0.000 2.857 366 T HA -0.042 4.308 4.350 -0.001 0.000 0.266 366 T C 1.478 176.199 174.700 0.035 0.000 1.048 366 T CA 0.989 63.105 62.100 0.028 0.000 1.139 366 T CB -0.261 68.619 68.868 0.020 0.000 0.874 366 T HN 0.212 nan 8.240 nan 0.000 0.455 367 N N 1.748 120.454 118.700 0.010 0.000 2.043 367 N HA -0.026 4.713 4.740 -0.001 0.000 0.193 367 N C 2.126 177.674 175.510 0.064 0.000 1.037 367 N CA 1.705 54.761 53.050 0.011 0.000 0.851 367 N CB -0.629 37.808 38.487 -0.084 0.000 1.027 367 N HN 0.508 nan 8.380 nan 0.000 0.422 368 A N 0.635 123.486 122.820 0.053 0.000 1.835 368 A HA 0.224 4.544 4.320 -0.001 0.000 0.213 368 A C 2.241 179.909 177.584 0.141 0.000 1.210 368 A CA 1.737 53.846 52.037 0.121 0.000 0.605 368 A CB -1.077 18.010 19.000 0.144 0.000 0.860 368 A HN 0.292 nan 8.150 nan 0.000 0.447 369 A N -0.762 122.132 122.820 0.122 0.000 2.067 369 A HA 0.287 4.606 4.320 -0.001 0.000 0.219 369 A C 2.185 179.827 177.584 0.097 0.000 1.158 369 A CA 1.944 54.057 52.037 0.127 0.000 0.661 369 A CB -0.555 18.513 19.000 0.113 0.000 0.801 369 A HN 0.988 nan 8.150 nan 0.000 0.452 370 A N -1.555 121.315 122.820 0.084 0.000 2.035 370 A HA 0.317 4.636 4.320 -0.001 0.000 0.208 370 A C 1.992 179.619 177.584 0.073 0.000 1.206 370 A CA 0.793 52.872 52.037 0.069 0.000 0.773 370 A CB -0.256 18.779 19.000 0.058 0.000 0.878 370 A HN 0.395 nan 8.150 nan 0.000 0.469 371 M N -0.104 119.551 119.600 0.091 0.000 2.374 371 M HA -0.082 4.398 4.480 -0.001 0.000 0.264 371 M C 2.299 178.652 176.300 0.089 0.000 1.067 371 M CA 1.032 56.390 55.300 0.097 0.000 1.103 371 M CB -0.177 32.510 32.600 0.145 0.000 1.402 371 M HN 0.521 nan 8.290 nan 0.000 0.444 372 A N -0.163 122.716 122.820 0.098 0.000 1.858 372 A HA -0.207 4.112 4.320 -0.001 0.000 0.216 372 A C 2.208 179.823 177.584 0.053 0.000 1.190 372 A CA 2.399 54.487 52.037 0.085 0.000 0.617 372 A CB -1.297 17.764 19.000 0.102 0.000 0.827 372 A HN 0.518 nan 8.150 nan 0.000 0.443 373 T N -1.119 113.466 114.554 0.051 0.000 2.821 373 T HA -0.046 4.304 4.350 -0.001 0.000 0.267 373 T C 1.856 176.575 174.700 0.031 0.000 1.046 373 T CA 1.474 63.596 62.100 0.036 0.000 1.139 373 T CB -0.477 68.413 68.868 0.036 0.000 0.871 373 T HN 0.294 nan 8.240 nan 0.000 0.454 374 L N 0.379 121.623 121.223 0.036 0.000 2.046 374 L HA 0.008 4.348 4.340 -0.001 0.000 0.208 374 L C 2.927 179.809 176.870 0.020 0.000 1.077 374 L CA 1.837 56.693 54.840 0.027 0.000 0.747 374 L CB -0.539 41.539 42.059 0.032 0.000 0.896 374 L HN 0.367 nan 8.230 nan 0.000 0.432 375 E N 0.880 121.094 120.200 0.025 0.000 2.031 375 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 375 E C 2.059 178.665 176.600 0.010 0.000 0.994 375 E CA 1.612 58.022 56.400 0.015 0.000 0.800 375 E CB 0.090 29.805 29.700 0.026 0.000 0.752 375 E HN 0.387 nan 8.360 nan 0.000 0.447 376 K N 0.114 120.522 120.400 0.014 0.000 2.155 376 K HA -0.049 4.271 4.320 -0.001 0.000 0.203 376 K C 2.271 178.875 176.600 0.007 0.000 1.052 376 K CA 1.243 57.535 56.287 0.009 0.000 0.948 376 K CB -0.315 32.190 32.500 0.009 0.000 0.728 376 K HN 0.202 nan 8.250 nan 0.000 0.448 377 L N -0.856 120.373 121.223 0.010 0.000 2.072 377 L HA 0.061 4.401 4.340 -0.001 0.000 0.205 377 L C 2.133 179.006 176.870 0.005 0.000 1.079 377 L CA 1.427 56.272 54.840 0.009 0.000 0.752 377 L CB -0.416 41.650 42.059 0.012 0.000 0.906 377 L HN -0.025 nan 8.230 nan 0.000 0.436 378 M N -0.024 119.578 119.600 0.004 0.000 2.213 378 M HA -0.092 4.388 4.480 -0.001 0.000 0.263 378 M C 2.072 178.369 176.300 -0.004 0.000 1.062 378 M CA 1.470 56.770 55.300 -0.001 0.000 1.105 378 M CB -0.904 31.694 32.600 -0.003 0.000 1.385 378 M HN 0.275 nan 8.290 nan 0.000 0.417 379 K N -0.321 120.077 120.400 -0.004 0.000 2.062 379 K HA 0.133 4.452 4.320 -0.001 0.000 0.205 379 K C 2.032 178.628 176.600 -0.006 0.000 1.051 379 K CA 1.407 57.690 56.287 -0.006 0.000 0.941 379 K CB -0.955 31.542 32.500 -0.006 0.000 0.719 379 K HN 0.305 nan 8.250 nan 0.000 0.440 380 A N 0.752 123.570 122.820 -0.003 0.000 1.902 380 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 380 A C 2.665 180.247 177.584 -0.004 0.000 1.181 380 A CA 2.090 54.124 52.037 -0.003 0.000 0.623 380 A CB -1.263 17.737 19.000 -0.000 0.000 0.818 380 A HN 0.251 nan 8.150 nan 0.000 0.443 381 F N -0.552 119.396 119.950 -0.003 0.000 2.120 381 F HA -0.006 4.521 4.527 -0.001 0.000 0.300 381 F C 2.789 178.585 175.800 -0.006 0.000 1.095 381 F CA 3.023 61.021 58.000 -0.003 0.000 1.249 381 F CB -1.490 37.509 39.000 -0.002 0.000 0.995 381 F HN 0.601 nan 8.300 nan 0.000 0.480 382 E N 0.068 120.263 120.200 -0.008 0.000 2.047 382 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 382 E C 2.159 178.752 176.600 -0.011 0.000 0.987 382 E CA 1.487 57.881 56.400 -0.010 0.000 0.799 382 E CB -1.562 28.131 29.700 -0.012 0.000 0.752 382 E HN 0.662 nan 8.360 nan 0.000 0.449 383 S N 0.082 115.775 115.700 -0.012 0.000 2.387 383 S HA -0.117 4.353 4.470 -0.001 0.000 0.230 383 S C 2.470 177.062 174.600 -0.012 0.000 1.035 383 S CA 2.197 60.388 58.200 -0.014 0.000 1.014 383 S CB -0.785 62.407 63.200 -0.014 0.000 0.836 383 S HN 0.902 nan 8.310 nan 0.000 0.466 384 L N 1.034 122.251 121.223 -0.010 0.000 2.068 384 L HA 0.356 4.696 4.340 -0.001 0.000 0.204 384 L C 2.643 179.508 176.870 -0.009 0.000 1.076 384 L CA 1.863 56.698 54.840 -0.009 0.000 0.753 384 L CB -2.129 39.926 42.059 -0.006 0.000 0.910 384 L HN 0.541 nan 8.230 nan 0.000 0.439 385 K N 0.053 120.448 120.400 -0.008 0.000 2.426 385 K HA 0.211 4.530 4.320 -0.001 0.000 0.193 385 K C 2.333 178.928 176.600 -0.009 0.000 1.028 385 K CA 1.419 57.701 56.287 -0.008 0.000 1.047 385 K CB -0.584 31.912 32.500 -0.007 0.000 0.821 385 K HN 0.952 nan 8.250 nan 0.000 0.513 386 S N -1.057 114.636 115.700 -0.011 0.000 2.310 386 S HA 0.127 4.597 4.470 -0.001 0.000 0.205 386 S C 2.140 176.732 174.600 -0.013 0.000 1.020 386 S CA 1.335 59.528 58.200 -0.013 0.000 0.939 386 S CB -0.929 62.262 63.200 -0.014 0.000 0.919 386 S HN 0.838 nan 8.310 nan 0.000 0.501 387 F N 2.174 122.115 119.950 -0.015 0.000 2.010 387 F HA 0.212 4.738 4.527 -0.001 0.000 0.296 387 F C 2.471 178.262 175.800 -0.014 0.000 1.146 387 F CA 1.597 59.588 58.000 -0.016 0.000 1.181 387 F CB -1.839 37.150 39.000 -0.018 0.000 0.965 387 F HN 0.912 nan 8.300 nan 0.000 0.480 404 Q N 1.054 120.854 119.800 0.000 0.000 2.670 404 Q HA -0.121 4.218 4.340 -0.001 0.000 0.186 404 Q C -1.925 174.075 176.000 0.000 0.000 1.417 404 Q CA 1.092 56.895 55.803 0.000 0.000 0.634 404 Q CB -0.916 27.822 28.738 -0.000 0.000 0.753 404 Q HN 0.833 nan 8.270 nan 0.000 0.313 405 P HA 0.453 nan 4.420 nan 0.000 0.293 405 P C -2.172 175.129 177.300 0.001 0.000 1.304 405 P CA -1.057 62.044 63.100 0.001 0.000 0.767 405 P CB -0.270 31.430 31.700 0.001 0.000 1.247 406 P HA 0.199 nan 4.420 nan 0.000 0.269 406 P C -2.347 174.954 177.300 0.002 0.000 1.209 406 P CA -1.006 62.095 63.100 0.002 0.000 0.776 406 P CB -1.068 30.634 31.700 0.003 0.000 0.876 407 P HA 0.183 nan 4.420 nan 0.000 0.281 407 P C -2.172 175.129 177.300 0.002 0.000 1.286 407 P CA -1.401 61.700 63.100 0.002 0.000 0.772 407 P CB -0.622 31.079 31.700 0.002 0.000 0.862 408 P HA -0.145 nan 4.420 nan 0.000 0.262 408 P C -2.133 175.169 177.300 0.002 0.000 1.118 408 P CA -0.127 62.974 63.100 0.002 0.000 0.754 408 P CB -0.472 31.229 31.700 0.002 0.000 0.706 409 P HA 0.126 nan 4.420 nan 0.000 0.333 409 P C -1.331 175.970 177.300 0.002 0.000 1.343 409 P CA -0.559 62.543 63.100 0.003 0.000 0.761 409 P CB -1.087 30.616 31.700 0.005 0.000 1.701 410 P HA 0.127 nan 4.420 nan 0.000 0.234 410 P C -1.953 175.350 177.300 0.005 0.000 1.167 410 P CA 0.790 63.892 63.100 0.003 0.000 0.763 410 P CB -1.636 30.064 31.700 0.001 0.000 0.835 411 P HA 0.250 nan 4.420 nan 0.000 0.292 411 P C -2.262 175.042 177.300 0.007 0.000 1.326 411 P CA -1.644 61.460 63.100 0.007 0.000 0.787 411 P CB 0.475 32.178 31.700 0.006 0.000 0.903 412 P HA 0.440 nan 4.420 nan 0.000 0.338 412 P C -2.448 174.857 177.300 0.009 0.000 1.308 412 P CA -1.258 61.847 63.100 0.008 0.000 0.753 412 P CB -0.814 30.892 31.700 0.010 0.000 1.579 413 P HA 0.483 nan 4.420 nan 0.000 0.287 413 P C -2.216 175.089 177.300 0.009 0.000 1.279 413 P CA -1.314 61.791 63.100 0.008 0.000 0.867 413 P CB -0.853 30.852 31.700 0.008 0.000 1.127 414 P HA 0.456 nan 4.420 nan 0.000 0.287 414 P C -2.405 174.901 177.300 0.009 0.000 1.270 414 P CA -1.351 61.755 63.100 0.009 0.000 0.844 414 P CB -0.583 31.122 31.700 0.008 0.000 1.068 415 P HA 0.166 nan 4.420 nan 0.000 0.271 415 P C -0.376 176.929 177.300 0.008 0.000 1.233 415 P CA 0.043 63.149 63.100 0.009 0.000 0.795 415 P CB -0.072 31.634 31.700 0.010 0.000 0.936 416 Q N 0.000 119.805 119.800 0.008 0.000 2.315 416 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 416 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 416 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 416 Q HN 0.000 nan 8.270 nan 0.000 0.481