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 1wup_1_C DATA FIRST_RESID 3 DATA SEQUENCE SLPDLKIEKL DEGVYVHTSF EEVNGWGVVP KHGLVVLVNA EAYLIDTPFT DATA SEQUENCE AKDTEKLVTW FVERGYKIKG SISSHFHSES TGGIEWLNSR SIPTYASELT DATA SEQUENCE NELLKKDGKV QATNSFSGVN YWLVKNKIEV FYPGPGHTPD NVVVWLPERK DATA SEQUENCE ILFGGCFIKP YGLGNLGDAN IEAWPKSAKL LKSKYGKAKL VVPSHSEVGD DATA SEQUENCE ASLLKLTLEQ AVKGLNE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.559 174.600 -0.069 0.000 1.055 3 S CA 0.000 58.165 58.200 -0.059 0.000 1.107 3 S CB 0.000 63.160 63.200 -0.066 0.000 0.593 4 L N 1.220 122.398 121.223 -0.074 0.000 2.737 4 L HA 0.580 4.920 4.340 0.000 0.000 0.261 4 L C -2.768 174.033 176.870 -0.114 0.000 0.949 4 L CA -0.592 54.203 54.840 -0.076 0.000 0.952 4 L CB 1.217 43.261 42.059 -0.025 0.000 1.337 4 L HN 0.734 nan 8.230 nan 0.000 0.430 5 P HA -0.031 nan 4.420 nan 0.000 0.260 5 P C -0.876 176.306 177.300 -0.197 0.000 1.147 5 P CA 0.409 63.222 63.100 -0.480 0.000 0.758 5 P CB 0.248 31.113 31.700 -1.392 0.000 0.744 6 D N 1.299 121.641 120.400 -0.097 0.000 2.400 6 D HA 0.108 4.748 4.640 0.000 0.000 0.238 6 D C 0.355 176.750 176.300 0.158 0.000 1.157 6 D CA -0.208 53.812 54.000 0.033 0.000 0.889 6 D CB 0.211 41.020 40.800 0.015 0.000 1.199 6 D HN 0.249 nan 8.370 nan 0.000 0.436 7 L N 1.429 122.749 121.223 0.163 0.000 2.514 7 L HA 0.065 4.406 4.340 0.000 0.000 0.280 7 L C -0.199 176.758 176.870 0.144 0.000 1.223 7 L CA 0.839 55.789 54.840 0.182 0.000 0.864 7 L CB 0.155 42.258 42.059 0.072 0.000 1.118 7 L HN 0.235 nan 8.230 nan 0.000 0.494 8 K N 5.575 126.077 120.400 0.171 0.000 2.316 8 K HA 0.589 4.909 4.320 0.000 0.000 0.251 8 K C -1.274 175.326 176.600 -0.000 0.000 0.934 8 K CA -0.639 55.709 56.287 0.103 0.000 0.802 8 K CB 1.539 34.161 32.500 0.204 0.000 1.171 8 K HN 0.602 nan 8.250 nan 0.000 0.426 9 I N 3.364 123.866 120.570 -0.112 0.000 2.583 9 I HA 0.151 4.321 4.170 0.000 0.000 0.276 9 I C -1.024 175.054 176.117 -0.064 0.000 1.089 9 I CA -0.399 60.773 61.300 -0.213 0.000 1.103 9 I CB 1.634 39.153 38.000 -0.802 0.000 1.209 9 I HN 0.451 nan 8.210 nan 0.000 0.484 10 E N 5.132 125.364 120.200 0.054 0.000 2.175 10 E HA 0.322 4.672 4.350 0.000 0.000 0.278 10 E C -0.434 176.208 176.600 0.069 0.000 0.969 10 E CA -0.919 55.524 56.400 0.073 0.000 0.796 10 E CB 2.039 31.750 29.700 0.017 0.000 1.104 10 E HN 0.266 nan 8.360 nan 0.000 0.395 11 K N 2.989 123.355 120.400 -0.055 0.000 2.436 11 K HA 0.007 4.327 4.320 0.000 0.000 0.275 11 K C -0.028 176.396 176.600 -0.293 0.000 0.999 11 K CA -0.058 55.879 56.287 -0.582 0.000 0.980 11 K CB 0.605 32.739 32.500 -0.611 0.000 0.919 11 K HN 0.447 nan 8.250 nan 0.000 0.484 12 L N 3.022 124.068 121.223 -0.295 0.000 2.630 12 L HA 0.296 4.636 4.340 0.000 0.000 0.180 12 L C 0.237 177.014 176.870 -0.155 0.000 1.221 12 L CA 1.053 55.794 54.840 -0.165 0.000 0.853 12 L CB -0.076 41.910 42.059 -0.121 0.000 1.172 12 L HN 0.718 nan 8.230 nan 0.000 0.508 13 D N -1.265 119.041 120.400 -0.158 0.000 2.392 13 D HA 0.140 4.780 4.640 0.000 0.000 0.246 13 D C 0.494 176.704 176.300 -0.150 0.000 1.013 13 D CA -0.167 53.758 54.000 -0.125 0.000 0.993 13 D CB 2.040 42.781 40.800 -0.098 0.000 1.219 13 D HN 0.303 nan 8.370 nan 0.000 0.538 14 E N 1.002 121.138 120.200 -0.105 0.000 2.094 14 E HA -0.240 4.110 4.350 0.000 0.000 0.232 14 E C 1.260 177.815 176.600 -0.075 0.000 1.055 14 E CA 2.051 58.401 56.400 -0.082 0.000 0.923 14 E CB -0.458 29.216 29.700 -0.044 0.000 0.815 14 E HN 0.527 nan 8.360 nan 0.000 0.502 15 G N 0.290 109.064 108.800 -0.044 0.000 3.279 15 G HA2 0.200 4.160 3.960 0.000 0.000 0.230 15 G HA3 0.200 4.160 3.960 0.000 0.000 0.230 15 G C -0.533 174.378 174.900 0.018 0.000 1.230 15 G CA 0.376 45.476 45.100 -0.001 0.000 0.891 15 G HN 0.197 nan 8.290 nan 0.000 0.518 16 V N -0.961 118.934 119.914 -0.031 0.000 2.851 16 V HA 0.746 4.866 4.120 0.000 0.000 0.307 16 V C -1.926 174.141 176.094 -0.044 0.000 1.129 16 V CA -1.323 60.990 62.300 0.023 0.000 0.932 16 V CB 1.669 33.467 31.823 -0.043 0.000 1.024 16 V HN 0.132 nan 8.190 nan 0.000 0.426 17 Y N 3.695 123.997 120.300 0.004 0.000 2.567 17 Y HA 0.764 5.314 4.550 0.000 0.000 0.333 17 Y C 0.188 176.054 175.900 -0.056 0.000 1.106 17 Y CA -1.054 57.058 58.100 0.021 0.000 1.157 17 Y CB 2.313 40.866 38.460 0.154 0.000 1.277 17 Y HN 0.464 nan 8.280 nan 0.000 0.490 18 V N 2.108 122.068 119.914 0.077 0.000 2.284 18 V HA 0.178 4.299 4.120 0.000 0.000 0.274 18 V C -0.832 175.228 176.094 -0.058 0.000 1.023 18 V CA -0.922 61.328 62.300 -0.083 0.000 0.808 18 V CB -0.509 31.220 31.823 -0.157 0.000 1.035 18 V HN 0.822 nan 8.190 nan 0.000 0.445 19 H N 1.366 120.425 119.070 -0.018 0.000 2.722 19 H HA 0.603 5.159 4.556 0.000 0.000 0.328 19 H C -0.253 175.069 175.328 -0.010 0.000 1.067 19 H CA -0.353 55.674 56.048 -0.035 0.000 1.447 19 H CB 0.713 30.437 29.762 -0.063 0.000 1.469 19 H HN 0.398 nan 8.280 nan 0.000 0.544 20 T N 4.156 118.772 114.554 0.102 0.000 2.833 20 T HA 0.382 4.733 4.350 0.000 0.000 0.297 20 T C -0.473 174.178 174.700 -0.081 0.000 1.015 20 T CA -0.837 61.267 62.100 0.007 0.000 0.963 20 T CB 0.489 69.404 68.868 0.079 0.000 0.955 20 T HN 0.854 nan 8.240 nan 0.000 0.449 21 S N 2.390 118.004 115.700 -0.143 0.000 2.638 21 S HA 0.874 5.344 4.470 0.000 0.000 0.298 21 S C -0.920 173.655 174.600 -0.042 0.000 1.111 21 S CA -0.829 57.398 58.200 0.045 0.000 1.027 21 S CB 0.865 64.134 63.200 0.115 0.000 1.064 21 S HN 0.381 nan 8.310 nan 0.000 0.525 22 F N 0.237 120.399 119.950 0.354 0.000 2.532 22 F HA 0.666 5.193 4.527 0.000 0.000 0.321 22 F C 0.275 176.135 175.800 0.099 0.000 1.089 22 F CA -0.780 57.386 58.000 0.278 0.000 0.926 22 F CB 1.973 41.039 39.000 0.109 0.000 1.168 22 F HN 0.786 nan 8.300 nan 0.000 0.459 23 E N 1.566 121.735 120.200 -0.050 0.000 2.281 23 E HA 0.142 4.492 4.350 0.000 0.000 0.266 23 E C -1.231 175.201 176.600 -0.279 0.000 0.893 23 E CA -0.600 55.512 56.400 -0.480 0.000 0.798 23 E CB 1.246 30.010 29.700 -1.559 0.000 1.245 23 E HN 0.718 nan 8.360 nan 0.000 0.410 24 E N 3.470 123.565 120.200 -0.175 0.000 2.406 24 E HA 0.047 4.397 4.350 0.000 0.000 0.247 24 E C -1.132 175.375 176.600 -0.155 0.000 1.160 24 E CA 0.075 56.394 56.400 -0.134 0.000 0.950 24 E CB 0.648 30.280 29.700 -0.113 0.000 0.993 24 E HN 0.199 nan 8.360 nan 0.000 0.472 25 V N 5.074 124.906 119.914 -0.137 0.000 2.513 25 V HA 0.093 4.213 4.120 0.000 0.000 0.299 25 V C 0.323 176.375 176.094 -0.068 0.000 1.035 25 V CA -0.670 61.560 62.300 -0.118 0.000 0.889 25 V CB 1.600 33.349 31.823 -0.122 0.000 0.988 25 V HN 0.802 nan 8.190 nan 0.000 0.440 26 N N 4.107 122.779 118.700 -0.048 0.000 2.661 26 N HA -0.092 4.648 4.740 0.000 0.000 0.196 26 N C 1.080 176.610 175.510 0.034 0.000 1.129 26 N CA 1.011 54.055 53.050 -0.011 0.000 0.938 26 N CB -0.185 38.299 38.487 -0.005 0.000 0.966 26 N HN 0.818 nan 8.380 nan 0.000 0.450 27 G N -0.435 108.386 108.800 0.034 0.000 2.467 27 G HA2 -0.171 3.789 3.960 0.000 0.000 0.243 27 G HA3 -0.171 3.789 3.960 0.000 0.000 0.243 27 G C 0.686 175.712 174.900 0.210 0.000 1.521 27 G CA -0.304 44.853 45.100 0.094 0.000 1.055 27 G HN 0.450 nan 8.290 nan 0.000 0.553 28 W N 0.212 121.501 121.300 -0.018 0.000 2.342 28 W HA 0.103 4.763 4.660 0.000 0.000 0.297 28 W C 1.018 177.530 176.519 -0.011 0.000 1.213 28 W CA 1.235 58.574 57.345 -0.010 0.000 1.251 28 W CB 0.138 29.597 29.460 -0.002 0.000 1.136 28 W HN 0.676 nan 8.180 nan 0.000 0.526 29 G N -1.040 107.695 108.800 -0.110 0.000 2.637 29 G HA2 0.174 4.134 3.960 0.000 0.000 0.112 29 G HA3 0.174 4.134 3.960 0.000 0.000 0.112 29 G C -1.290 173.521 174.900 -0.149 0.000 1.181 29 G CA -0.386 44.537 45.100 -0.295 0.000 1.150 29 G HN -0.123 nan 8.290 nan 0.000 0.561 30 V N 1.239 121.068 119.914 -0.141 0.000 2.740 30 V HA 0.461 4.581 4.120 0.000 0.000 0.303 30 V C 0.631 176.751 176.094 0.043 0.000 1.054 30 V CA 0.192 62.471 62.300 -0.033 0.000 1.106 30 V CB 0.827 32.642 31.823 -0.014 0.000 0.957 30 V HN 1.347 nan 8.190 nan 0.000 0.486 31 V N 3.455 123.420 119.914 0.086 0.000 2.638 31 V HA 0.714 4.834 4.120 0.000 0.000 0.306 31 V C -2.928 173.239 176.094 0.121 0.000 1.052 31 V CA -2.597 59.746 62.300 0.072 0.000 0.885 31 V CB 2.100 33.870 31.823 -0.089 0.000 0.999 31 V HN 0.714 nan 8.190 nan 0.000 0.424 32 P HA 0.408 nan 4.420 nan 0.000 0.286 32 P C -1.132 176.001 177.300 -0.280 0.000 1.269 32 P CA -0.224 62.609 63.100 -0.446 0.000 0.787 32 P CB 0.781 32.274 31.700 -0.345 0.000 0.920 33 K N 3.765 123.984 120.400 -0.302 0.000 2.307 33 K HA 0.290 4.610 4.320 0.000 0.000 0.263 33 K C -0.864 175.548 176.600 -0.313 0.000 0.973 33 K CA -0.590 55.583 56.287 -0.190 0.000 0.846 33 K CB 0.405 32.836 32.500 -0.116 0.000 1.100 33 K HN 0.607 nan 8.250 nan 0.000 0.438 34 H N 0.793 119.763 119.070 -0.167 0.000 2.473 34 H HA 0.555 5.111 4.556 0.000 0.000 0.327 34 H C 0.444 175.688 175.328 -0.139 0.000 1.105 34 H CA -0.673 55.275 56.048 -0.168 0.000 1.280 34 H CB 1.759 31.484 29.762 -0.062 0.000 1.450 34 H HN 0.791 nan 8.280 nan 0.000 0.492 35 G N 1.518 110.008 108.800 -0.517 0.000 2.766 35 G HA2 0.582 4.542 3.960 0.000 0.000 0.288 35 G HA3 0.582 4.542 3.960 0.000 0.000 0.288 35 G C -1.616 172.739 174.900 -0.908 0.000 1.408 35 G CA -0.804 43.725 45.100 -0.952 0.000 0.852 35 G HN 0.442 nan 8.290 nan 0.000 0.487 36 L N -0.596 120.200 121.223 -0.712 0.000 2.354 36 L HA 0.671 5.011 4.340 0.000 0.000 0.264 36 L C -0.757 176.042 176.870 -0.118 0.000 1.008 36 L CA -1.165 53.474 54.840 -0.336 0.000 0.819 36 L CB 2.671 44.516 42.059 -0.357 0.000 1.339 36 L HN 0.250 nan 8.230 nan 0.000 0.420 37 V N 2.614 122.492 119.914 -0.060 0.000 2.327 37 V HA 0.209 4.329 4.120 0.000 0.000 0.272 37 V C -0.005 176.018 176.094 -0.119 0.000 1.019 37 V CA -0.573 61.601 62.300 -0.209 0.000 0.814 37 V CB 1.559 33.001 31.823 -0.635 0.000 1.040 37 V HN 0.417 nan 8.190 nan 0.000 0.440 38 V N 5.859 125.731 119.914 -0.070 0.000 2.585 38 V HA 0.118 4.238 4.120 0.000 0.000 0.296 38 V C 0.469 176.573 176.094 0.018 0.000 1.035 38 V CA 0.199 62.487 62.300 -0.019 0.000 1.084 38 V CB 1.235 33.032 31.823 -0.044 0.000 0.953 38 V HN 0.619 nan 8.190 nan 0.000 0.483 39 L N 6.300 127.539 121.223 0.027 0.000 2.352 39 L HA 0.304 4.644 4.340 0.000 0.000 0.272 39 L C -0.101 176.813 176.870 0.074 0.000 1.109 39 L CA -0.261 54.588 54.840 0.016 0.000 0.952 39 L CB 1.164 43.202 42.059 -0.036 0.000 1.314 39 L HN 0.425 nan 8.230 nan 0.000 0.427 40 V N 4.528 124.540 119.914 0.163 0.000 2.521 40 V HA -0.029 4.091 4.120 0.000 0.000 0.286 40 V C 1.323 177.524 176.094 0.178 0.000 1.034 40 V CA -0.029 62.369 62.300 0.163 0.000 1.045 40 V CB 0.899 32.899 31.823 0.294 0.000 0.974 40 V HN 0.771 nan 8.190 nan 0.000 0.480 41 N N 4.449 123.235 118.700 0.144 0.000 1.762 41 N HA -0.364 4.376 4.740 0.000 0.000 0.132 41 N C 1.597 177.253 175.510 0.243 0.000 0.550 41 N CA 2.627 55.781 53.050 0.173 0.000 0.810 41 N CB -0.451 38.106 38.487 0.116 0.000 0.777 41 N HN 0.817 nan 8.380 nan 0.000 1.302 42 A N 0.718 123.650 122.820 0.188 0.000 1.862 42 A HA 0.072 4.392 4.320 0.000 0.000 0.211 42 A C 0.650 178.358 177.584 0.207 0.000 1.220 42 A CA 0.532 52.675 52.037 0.178 0.000 0.616 42 A CB -0.287 18.773 19.000 0.100 0.000 0.878 42 A HN 0.438 nan 8.150 nan 0.000 0.453 43 E N 0.218 120.507 120.200 0.149 0.000 2.289 43 E HA 0.534 4.884 4.350 0.000 0.000 0.278 43 E C -0.320 176.310 176.600 0.050 0.000 1.032 43 E CA 0.170 56.600 56.400 0.050 0.000 0.854 43 E CB 1.216 30.888 29.700 -0.048 0.000 1.046 43 E HN 0.497 nan 8.360 nan 0.000 0.409 44 A N 3.349 126.139 122.820 -0.050 0.000 2.312 44 A HA 0.588 4.908 4.320 0.000 0.000 0.326 44 A C -1.326 176.105 177.584 -0.254 0.000 1.172 44 A CA -0.476 51.517 52.037 -0.073 0.000 0.821 44 A CB 0.418 19.343 19.000 -0.125 0.000 1.166 44 A HN 0.552 nan 8.150 nan 0.000 0.493 45 Y N 0.343 120.562 120.300 -0.135 0.000 2.509 45 Y HA 0.581 5.131 4.550 0.000 0.000 0.341 45 Y C -0.020 175.787 175.900 -0.156 0.000 1.038 45 Y CA -0.819 57.221 58.100 -0.100 0.000 1.089 45 Y CB 1.796 40.216 38.460 -0.068 0.000 1.241 45 Y HN 0.468 nan 8.280 nan 0.000 0.468 46 L N 4.194 125.452 121.223 0.058 0.000 2.298 46 L HA 0.462 4.802 4.340 0.000 0.000 0.284 46 L C -1.221 175.673 176.870 0.039 0.000 1.013 46 L CA -0.740 54.094 54.840 -0.010 0.000 0.824 46 L CB 1.046 43.087 42.059 -0.030 0.000 1.221 46 L HN 0.448 nan 8.230 nan 0.000 0.418 47 I N 3.119 123.665 120.570 -0.041 0.000 2.315 47 I HA 0.311 4.481 4.170 0.000 0.000 0.291 47 I C -0.328 175.731 176.117 -0.098 0.000 1.006 47 I CA 0.097 61.331 61.300 -0.110 0.000 1.265 47 I CB 0.819 38.606 38.000 -0.354 0.000 1.387 47 I HN 0.498 nan 8.210 nan 0.000 0.475 48 D N 2.495 122.916 120.400 0.035 0.000 10.939 48 D HA -0.142 4.498 4.640 0.000 0.000 0.352 48 D C -0.197 176.164 176.300 0.103 0.000 3.119 48 D CA 1.197 55.255 54.000 0.096 0.000 2.660 48 D CB 0.040 40.906 40.800 0.109 0.000 1.167 48 D HN 0.774 nan 8.370 nan 0.000 0.934 49 T N -1.561 113.019 114.554 0.043 0.000 2.887 49 T HA 0.774 5.124 4.350 0.000 0.000 0.288 49 T C -2.859 171.782 174.700 -0.099 0.000 1.021 49 T CA -1.945 60.126 62.100 -0.049 0.000 1.000 49 T CB 2.493 71.354 68.868 -0.011 0.000 1.034 49 T HN 0.023 nan 8.240 nan 0.000 0.467 50 P HA 0.129 nan 4.420 nan 0.000 0.272 50 P C 0.236 177.428 177.300 -0.180 0.000 1.248 50 P CA -0.400 62.552 63.100 -0.245 0.000 0.799 50 P CB 0.125 31.749 31.700 -0.127 0.000 0.997 51 F N -2.163 117.807 119.950 0.033 0.000 2.773 51 F HA 0.215 4.742 4.527 0.000 0.000 0.304 51 F C 0.520 176.327 175.800 0.011 0.000 1.129 51 F CA -0.177 57.836 58.000 0.023 0.000 1.378 51 F CB -1.592 37.420 39.000 0.020 0.000 1.095 51 F HN -0.046 nan 8.300 nan 0.000 0.565 52 T N -0.450 114.235 114.554 0.218 0.000 2.879 52 T HA 0.607 4.957 4.350 0.000 0.000 0.290 52 T C 1.067 175.763 174.700 -0.007 0.000 0.993 52 T CA -0.377 61.788 62.100 0.108 0.000 0.975 52 T CB 2.070 71.000 68.868 0.105 0.000 0.981 52 T HN 0.070 nan 8.240 nan 0.000 0.439 53 A N 3.082 125.890 122.820 -0.019 0.000 1.948 53 A HA -0.153 4.167 4.320 0.000 0.000 0.220 53 A C 2.383 179.734 177.584 -0.388 0.000 1.177 53 A CA 1.568 53.518 52.037 -0.145 0.000 0.636 53 A CB -0.463 18.537 19.000 -0.001 0.000 0.815 53 A HN 0.678 nan 8.150 nan 0.000 0.449 54 K N 0.169 120.443 120.400 -0.210 0.000 1.988 54 K HA -0.244 4.076 4.320 0.000 0.000 0.221 54 K C 1.476 177.947 176.600 -0.215 0.000 1.053 54 K CA 2.401 58.572 56.287 -0.193 0.000 0.959 54 K CB -0.757 31.700 32.500 -0.073 0.000 0.728 54 K HN 0.424 nan 8.250 nan 0.000 0.447 55 D N -0.008 120.321 120.400 -0.118 0.000 2.097 55 D HA -0.102 4.538 4.640 0.000 0.000 0.195 55 D C 1.896 178.080 176.300 -0.193 0.000 0.989 55 D CA 1.577 55.520 54.000 -0.096 0.000 0.827 55 D CB -0.571 40.230 40.800 0.000 0.000 0.966 55 D HN 0.341 nan 8.370 nan 0.000 0.456 56 T N 0.956 115.367 114.554 -0.237 0.000 2.649 56 T HA -0.226 4.124 4.350 0.000 0.000 0.268 56 T C 1.683 176.118 174.700 -0.440 0.000 1.036 56 T CA 1.581 63.515 62.100 -0.276 0.000 1.157 56 T CB -0.140 68.617 68.868 -0.185 0.000 0.861 56 T HN 0.207 nan 8.240 nan 0.000 0.445 57 E N 1.154 120.842 120.200 -0.853 0.000 2.107 57 E HA -0.125 4.225 4.350 0.000 0.000 0.191 57 E C 2.055 178.453 176.600 -0.337 0.000 0.982 57 E CA 1.059 56.824 56.400 -1.058 0.000 0.809 57 E CB -0.048 28.823 29.700 -1.382 0.000 0.756 57 E HN 0.507 nan 8.360 nan 0.000 0.459 58 K N 0.460 120.723 120.400 -0.227 0.000 2.097 58 K HA -0.160 4.161 4.320 0.000 0.000 0.206 58 K C 2.322 178.952 176.600 0.050 0.000 1.049 58 K CA 1.079 57.338 56.287 -0.047 0.000 0.933 58 K CB -0.246 32.231 32.500 -0.037 0.000 0.717 58 K HN 0.070 nan 8.250 nan 0.000 0.442 59 L N 1.413 122.623 121.223 -0.021 0.000 1.976 59 L HA -0.170 4.170 4.340 0.000 0.000 0.209 59 L C 2.122 179.150 176.870 0.263 0.000 1.071 59 L CA 1.535 56.408 54.840 0.054 0.000 0.746 59 L CB -0.566 41.408 42.059 -0.142 0.000 0.890 59 L HN -0.092 nan 8.230 nan 0.000 0.432 60 V N 0.044 120.046 119.914 0.147 0.000 2.214 60 V HA -0.367 3.753 4.120 0.000 0.000 0.247 60 V C 2.638 178.911 176.094 0.299 0.000 1.051 60 V CA 2.623 65.072 62.300 0.248 0.000 1.003 60 V CB -1.489 30.524 31.823 0.317 0.000 0.635 60 V HN 0.776 nan 8.190 nan 0.000 0.447 61 T N -3.327 111.358 114.554 0.219 0.000 3.052 61 T HA -0.270 4.080 4.350 0.000 0.000 0.270 61 T C 1.371 176.174 174.700 0.173 0.000 1.147 61 T CA 1.513 63.722 62.100 0.181 0.000 1.089 61 T CB -0.595 68.349 68.868 0.127 0.000 0.875 61 T HN 0.676 nan 8.240 nan 0.000 0.541 62 W N 0.654 121.976 121.300 0.037 0.000 2.441 62 W HA 0.230 4.890 4.660 0.000 0.000 0.302 62 W C 1.397 177.834 176.519 -0.137 0.000 1.191 62 W CA 0.187 57.483 57.345 -0.081 0.000 1.327 62 W CB -0.214 29.157 29.460 -0.149 0.000 1.128 62 W HN 0.188 nan 8.180 nan 0.000 0.522 63 F N -0.127 120.025 119.950 0.338 0.000 2.325 63 F HA -0.138 4.389 4.527 0.000 0.000 0.299 63 F C 2.152 178.030 175.800 0.129 0.000 1.090 63 F CA 1.241 59.384 58.000 0.239 0.000 1.392 63 F CB -0.924 38.221 39.000 0.241 0.000 1.053 63 F HN -0.323 nan 8.300 nan 0.000 0.521 64 V N -0.328 119.729 119.914 0.238 0.000 2.626 64 V HA -0.232 3.888 4.120 0.000 0.000 0.252 64 V C 1.949 178.047 176.094 0.008 0.000 1.067 64 V CA 1.746 64.123 62.300 0.128 0.000 1.081 64 V CB -0.514 31.381 31.823 0.120 0.000 0.686 64 V HN 0.337 nan 8.190 nan 0.000 0.468 65 E N -0.299 119.860 120.200 -0.068 0.000 2.158 65 E HA -0.059 4.291 4.350 0.000 0.000 0.191 65 E C 2.157 178.607 176.600 -0.250 0.000 0.982 65 E CA 0.225 56.527 56.400 -0.164 0.000 0.823 65 E CB -0.028 29.544 29.700 -0.213 0.000 0.766 65 E HN 0.397 nan 8.360 nan 0.000 0.468 66 R N -0.184 120.130 120.500 -0.310 0.000 2.339 66 R HA 0.004 4.344 4.340 0.000 0.000 0.199 66 R C 1.348 177.409 176.300 -0.398 0.000 1.018 66 R CA 0.903 56.806 56.100 -0.329 0.000 1.036 66 R CB 0.263 30.433 30.300 -0.216 0.000 0.899 66 R HN 0.372 nan 8.270 nan 0.000 0.473 67 G N 0.128 108.767 108.800 -0.269 0.000 2.345 67 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 67 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 67 G C -0.164 174.622 174.900 -0.190 0.000 1.058 67 G CA -0.140 44.787 45.100 -0.288 0.000 0.632 67 G HN 0.328 nan 8.290 nan 0.000 0.508 68 Y N 3.504 123.833 120.300 0.048 0.000 2.745 68 Y HA 0.342 4.892 4.550 0.000 0.000 0.335 68 Y C 1.341 177.290 175.900 0.081 0.000 1.212 68 Y CA 0.738 58.895 58.100 0.095 0.000 1.535 68 Y CB 0.221 38.801 38.460 0.200 0.000 1.220 68 Y HN 0.589 nan 8.280 nan 0.000 0.531 69 K N 2.856 123.352 120.400 0.159 0.000 2.185 69 K HA 0.406 4.726 4.320 0.000 0.000 0.271 69 K C -0.783 175.840 176.600 0.040 0.000 1.013 69 K CA -0.687 55.650 56.287 0.084 0.000 0.943 69 K CB 0.825 33.347 32.500 0.036 0.000 0.998 69 K HN 0.452 nan 8.250 nan 0.000 0.468 70 I N 3.981 124.561 120.570 0.017 0.000 2.294 70 I HA 0.034 4.204 4.170 0.000 0.000 0.295 70 I C 1.198 177.231 176.117 -0.139 0.000 1.098 70 I CA 0.083 61.348 61.300 -0.059 0.000 1.277 70 I CB 0.591 38.602 38.000 0.018 0.000 1.434 70 I HN 0.881 nan 8.210 nan 0.000 0.498 71 K N 4.181 124.378 120.400 -0.340 0.000 2.103 71 K HA 0.054 4.374 4.320 0.000 0.000 0.204 71 K C 0.817 177.290 176.600 -0.212 0.000 1.052 71 K CA 0.733 56.805 56.287 -0.357 0.000 0.945 71 K CB 0.571 32.679 32.500 -0.653 0.000 0.722 71 K HN 0.813 nan 8.250 nan 0.000 0.443 72 G N -0.793 107.842 108.800 -0.275 0.000 2.548 72 G HA2 0.332 4.292 3.960 0.000 0.000 0.301 72 G HA3 0.332 4.292 3.960 0.000 0.000 0.301 72 G C -1.628 173.379 174.900 0.178 0.000 1.349 72 G CA -0.355 44.838 45.100 0.154 0.000 0.792 72 G HN 0.116 nan 8.290 nan 0.000 0.481 73 S N -0.664 115.239 115.700 0.337 0.000 2.603 73 S HA 0.624 5.094 4.470 0.000 0.000 0.274 73 S C -1.262 173.548 174.600 0.350 0.000 1.168 73 S CA -0.703 57.645 58.200 0.247 0.000 0.963 73 S CB 1.854 65.144 63.200 0.149 0.000 1.078 73 S HN 1.087 nan 8.310 nan 0.000 0.477 74 I N 2.618 123.362 120.570 0.291 0.000 2.433 74 I HA 0.573 4.743 4.170 0.000 0.000 0.292 74 I C -0.718 175.544 176.117 0.241 0.000 1.001 74 I CA -0.404 61.095 61.300 0.332 0.000 1.119 74 I CB 1.979 40.156 38.000 0.296 0.000 1.289 74 I HN 0.845 nan 8.210 nan 0.000 0.438 75 S N 4.978 120.824 115.700 0.244 0.000 2.422 75 S HA 0.176 4.646 4.470 0.000 0.000 0.308 75 S C 1.273 176.030 174.600 0.261 0.000 1.097 75 S CA -0.394 57.931 58.200 0.209 0.000 1.099 75 S CB 1.335 64.618 63.200 0.139 0.000 0.976 75 S HN 0.759 nan 8.310 nan 0.000 0.471 76 S N 2.310 118.217 115.700 0.345 0.000 2.387 76 S HA -0.147 4.323 4.470 0.000 0.000 0.230 76 S C 0.728 175.570 174.600 0.404 0.000 1.035 76 S CA 1.177 59.611 58.200 0.390 0.000 1.014 76 S CB -0.594 62.880 63.200 0.458 0.000 0.836 76 S HN 0.923 nan 8.310 nan 0.000 0.466 77 H N -1.162 117.980 119.070 0.120 0.000 2.933 77 H HA 0.379 4.935 4.556 0.000 0.000 0.310 77 H C 0.350 175.722 175.328 0.074 0.000 1.351 77 H CA -0.974 55.114 56.048 0.067 0.000 1.137 77 H CB -0.269 29.480 29.762 -0.022 0.000 1.853 77 H HN 0.158 nan 8.280 nan 0.000 0.539 78 F N -0.104 119.751 119.950 -0.158 0.000 2.661 78 F HA 0.238 4.765 4.527 0.000 0.000 0.298 78 F C 0.470 176.202 175.800 -0.113 0.000 1.137 78 F CA -0.177 57.740 58.000 -0.139 0.000 1.454 78 F CB -1.132 37.815 39.000 -0.089 0.000 1.103 78 F HN 0.431 nan 8.300 nan 0.000 0.577 79 H N 0.441 118.913 119.070 -0.996 0.000 2.929 79 H HA 0.047 4.603 4.556 0.000 0.000 0.358 79 H C 1.401 176.507 175.328 -0.369 0.000 1.111 79 H CA 0.013 55.591 56.048 -0.785 0.000 1.409 79 H CB 0.908 30.275 29.762 -0.657 0.000 1.373 79 H HN 0.137 nan 8.280 nan 0.000 0.610 80 S N 1.865 117.557 115.700 -0.013 0.000 2.383 80 S HA -0.214 4.256 4.470 0.000 0.000 0.229 80 S C 1.643 176.317 174.600 0.122 0.000 1.030 80 S CA 1.428 59.693 58.200 0.109 0.000 1.002 80 S CB -0.170 63.153 63.200 0.206 0.000 0.829 80 S HN 0.661 nan 8.310 nan 0.000 0.467 81 E N 0.915 121.210 120.200 0.159 0.000 2.208 81 E HA -0.181 4.170 4.350 0.000 0.000 0.202 81 E C 1.761 178.254 176.600 -0.179 0.000 1.014 81 E CA 1.683 58.048 56.400 -0.059 0.000 0.819 81 E CB -0.128 29.692 29.700 0.200 0.000 0.735 81 E HN 0.508 nan 8.360 nan 0.000 0.469 82 S N -1.027 114.616 115.700 -0.095 0.000 2.830 82 S HA -0.043 4.427 4.470 0.000 0.000 0.249 82 S C 1.926 176.523 174.600 -0.005 0.000 1.084 82 S CA 0.539 58.727 58.200 -0.019 0.000 0.852 82 S CB 0.435 63.669 63.200 0.057 0.000 0.802 82 S HN 0.385 nan 8.310 nan 0.000 0.481 83 T N 0.719 115.259 114.554 -0.022 0.000 3.148 83 T HA 0.178 4.528 4.350 0.000 0.000 0.253 83 T C 1.835 176.564 174.700 0.048 0.000 1.134 83 T CA 0.896 63.011 62.100 0.025 0.000 1.051 83 T CB -0.329 68.557 68.868 0.031 0.000 0.959 83 T HN 0.294 nan 8.240 nan 0.000 0.525 84 G N 1.725 110.554 108.800 0.049 0.000 2.476 84 G HA2 -0.033 3.927 3.960 0.000 0.000 0.218 84 G HA3 -0.033 3.927 3.960 0.000 0.000 0.218 84 G C 1.467 176.424 174.900 0.094 0.000 1.164 84 G CA 0.517 45.672 45.100 0.092 0.000 0.768 84 G HN 0.657 nan 8.290 nan 0.000 0.560 85 G N -0.244 108.600 108.800 0.074 0.000 3.233 85 G HA2 0.286 4.246 3.960 0.000 0.000 0.227 85 G HA3 0.286 4.246 3.960 0.000 0.000 0.227 85 G C 1.417 176.418 174.900 0.169 0.000 1.175 85 G CA -0.173 44.998 45.100 0.119 0.000 0.781 85 G HN 0.422 nan 8.290 nan 0.000 0.542 86 I N 0.126 120.765 120.570 0.116 0.000 2.090 86 I HA -0.185 3.985 4.170 0.000 0.000 0.236 86 I C 2.529 178.707 176.117 0.100 0.000 1.064 86 I CA 1.495 62.851 61.300 0.093 0.000 1.324 86 I CB -0.229 37.806 38.000 0.058 0.000 1.044 86 I HN 0.281 nan 8.210 nan 0.000 0.399 87 E N 0.342 120.602 120.200 0.101 0.000 2.132 87 E HA -0.350 4.000 4.350 0.000 0.000 0.218 87 E C 2.006 178.677 176.600 0.118 0.000 1.058 87 E CA 2.626 59.083 56.400 0.094 0.000 0.882 87 E CB -0.365 29.401 29.700 0.109 0.000 0.774 87 E HN 0.476 nan 8.360 nan 0.000 0.467 88 W N 0.851 122.157 121.300 0.009 0.000 2.332 88 W HA -0.205 4.455 4.660 0.000 0.000 0.321 88 W C 2.116 178.637 176.519 0.004 0.000 1.219 88 W CA 2.030 59.381 57.345 0.009 0.000 1.277 88 W CB -0.713 28.755 29.460 0.013 0.000 1.161 88 W HN 0.120 nan 8.180 nan 0.000 0.476 89 L N 0.682 122.001 121.223 0.160 0.000 2.034 89 L HA -0.374 3.966 4.340 0.000 0.000 0.217 89 L C 2.163 178.916 176.870 -0.193 0.000 1.077 89 L CA 2.264 57.073 54.840 -0.052 0.000 0.769 89 L CB -1.283 40.837 42.059 0.101 0.000 0.890 89 L HN 0.194 nan 8.230 nan 0.000 0.435 90 N N -0.720 117.913 118.700 -0.112 0.000 2.205 90 N HA -0.192 4.548 4.740 0.000 0.000 0.186 90 N C 1.954 177.360 175.510 -0.173 0.000 1.015 90 N CA 1.330 54.308 53.050 -0.119 0.000 0.862 90 N CB -0.096 38.348 38.487 -0.071 0.000 0.986 90 N HN 0.424 nan 8.380 nan 0.000 0.429 91 S N 0.720 116.271 115.700 -0.248 0.000 2.428 91 S HA 0.062 4.533 4.470 0.000 0.000 0.230 91 S C 1.674 176.063 174.600 -0.353 0.000 1.014 91 S CA 0.350 58.388 58.200 -0.269 0.000 0.957 91 S CB 0.149 63.179 63.200 -0.283 0.000 0.784 91 S HN 0.152 nan 8.310 nan 0.000 0.499 92 R N 1.114 121.309 120.500 -0.508 0.000 2.299 92 R HA 0.291 4.631 4.340 0.000 0.000 0.197 92 R C 0.696 176.842 176.300 -0.257 0.000 0.971 92 R CA 0.576 56.387 56.100 -0.482 0.000 1.030 92 R CB -1.218 28.647 30.300 -0.725 0.000 0.932 92 R HN 0.495 nan 8.270 nan 0.000 0.477 93 S N 0.209 115.787 115.700 -0.204 0.000 3.586 93 S HA -0.150 4.320 4.470 0.000 0.000 0.309 93 S C 0.226 174.769 174.600 -0.095 0.000 1.195 93 S CA 0.389 58.514 58.200 -0.124 0.000 0.895 93 S CB -1.609 61.533 63.200 -0.097 0.000 0.983 93 S HN 0.321 nan 8.310 nan 0.000 0.563 94 I N 2.131 122.637 120.570 -0.105 0.000 2.352 94 I HA 0.228 4.398 4.170 0.000 0.000 0.290 94 I C -2.037 174.063 176.117 -0.028 0.000 1.036 94 I CA -2.323 58.946 61.300 -0.051 0.000 1.336 94 I CB 0.869 38.846 38.000 -0.038 0.000 1.407 94 I HN -0.089 nan 8.210 nan 0.000 0.497 95 P HA -0.018 nan 4.420 nan 0.000 0.262 95 P C -0.657 176.606 177.300 -0.062 0.000 1.182 95 P CA 0.158 63.240 63.100 -0.031 0.000 0.761 95 P CB 0.308 32.117 31.700 0.181 0.000 0.795 96 T N 0.866 115.239 114.554 -0.300 0.000 2.841 96 T HA 0.601 4.951 4.350 0.000 0.000 0.283 96 T C -1.045 173.382 174.700 -0.454 0.000 1.000 96 T CA -0.698 61.301 62.100 -0.169 0.000 0.977 96 T CB 0.629 69.458 68.868 -0.064 0.000 0.979 96 T HN 0.097 nan 8.240 nan 0.000 0.446 97 Y N 0.950 121.340 120.300 0.151 0.000 2.364 97 Y HA 0.739 5.289 4.550 0.000 0.000 0.340 97 Y C 0.231 176.243 175.900 0.187 0.000 0.975 97 Y CA -1.022 57.207 58.100 0.215 0.000 1.089 97 Y CB 2.117 40.783 38.460 0.344 0.000 1.192 97 Y HN 1.154 nan 8.280 nan 0.000 0.454 98 A N 1.346 124.225 122.820 0.098 0.000 2.520 98 A HA 0.633 4.953 4.320 0.000 0.000 0.298 98 A C -0.398 176.734 177.584 -0.753 0.000 1.051 98 A CA -0.803 51.154 52.037 -0.133 0.000 0.690 98 A CB 0.905 19.843 19.000 -0.105 0.000 1.281 98 A HN 0.823 nan 8.150 nan 0.000 0.402 99 S N 0.851 115.965 115.700 -0.978 0.000 2.566 99 S HA 0.047 4.517 4.470 0.000 0.000 0.280 99 S C 0.913 175.041 174.600 -0.786 0.000 1.343 99 S CA 0.828 58.187 58.200 -1.402 0.000 1.036 99 S CB 0.638 63.419 63.200 -0.698 0.000 0.866 99 S HN 0.936 nan 8.310 nan 0.000 0.526 100 E N 1.574 121.371 120.200 -0.672 0.000 2.233 100 E HA -0.188 4.162 4.350 0.000 0.000 0.199 100 E C 1.425 177.835 176.600 -0.316 0.000 1.004 100 E CA 1.518 57.685 56.400 -0.388 0.000 0.819 100 E CB -0.242 29.290 29.700 -0.279 0.000 0.738 100 E HN 0.794 nan 8.360 nan 0.000 0.478 101 L N -0.046 120.963 121.223 -0.357 0.000 2.022 101 L HA -0.103 4.237 4.340 0.000 0.000 0.204 101 L C 2.958 179.682 176.870 -0.244 0.000 1.076 101 L CA 1.615 56.279 54.840 -0.294 0.000 0.749 101 L CB -1.403 40.450 42.059 -0.342 0.000 0.903 101 L HN 0.325 nan 8.230 nan 0.000 0.439 102 T N -2.421 112.005 114.554 -0.214 0.000 2.802 102 T HA -0.219 4.131 4.350 0.000 0.000 0.269 102 T C 1.673 176.315 174.700 -0.096 0.000 1.062 102 T CA 1.751 63.797 62.100 -0.090 0.000 1.133 102 T CB -0.448 68.411 68.868 -0.014 0.000 0.852 102 T HN 0.218 nan 8.240 nan 0.000 0.485 103 N N 1.113 119.719 118.700 -0.157 0.000 2.207 103 N HA -0.056 4.684 4.740 0.000 0.000 0.182 103 N C 1.959 177.390 175.510 -0.132 0.000 1.020 103 N CA 1.299 54.271 53.050 -0.130 0.000 0.858 103 N CB -0.404 37.987 38.487 -0.159 0.000 0.991 103 N HN 0.652 nan 8.380 nan 0.000 0.427 104 E N 1.277 121.378 120.200 -0.166 0.000 2.204 104 E HA -0.113 4.237 4.350 0.000 0.000 0.194 104 E C 1.842 178.326 176.600 -0.192 0.000 0.989 104 E CA 0.529 56.834 56.400 -0.159 0.000 0.824 104 E CB -0.099 29.503 29.700 -0.164 0.000 0.756 104 E HN 0.358 nan 8.360 nan 0.000 0.477 105 L N 0.121 121.189 121.223 -0.259 0.000 2.179 105 L HA -0.045 4.295 4.340 0.000 0.000 0.208 105 L C 2.614 179.311 176.870 -0.288 0.000 1.096 105 L CA 0.359 54.927 54.840 -0.453 0.000 0.779 105 L CB -0.138 41.426 42.059 -0.824 0.000 0.922 105 L HN 0.143 nan 8.230 nan 0.000 0.443 106 L N -0.251 120.922 121.223 -0.084 0.000 2.049 106 L HA -0.188 4.152 4.340 0.000 0.000 0.203 106 L C 2.613 179.480 176.870 -0.005 0.000 1.074 106 L CA 1.141 56.009 54.840 0.047 0.000 0.749 106 L CB -0.445 41.651 42.059 0.060 0.000 0.907 106 L HN 0.178 nan 8.230 nan 0.000 0.439 107 K N 0.848 121.221 120.400 -0.044 0.000 2.113 107 K HA -0.223 4.097 4.320 0.000 0.000 0.208 107 K C 1.059 177.631 176.600 -0.048 0.000 1.047 107 K CA 1.499 57.759 56.287 -0.045 0.000 0.928 107 K CB 0.102 32.565 32.500 -0.062 0.000 0.716 107 K HN -0.117 nan 8.250 nan 0.000 0.446 108 K N 0.825 121.178 120.400 -0.078 0.000 3.165 108 K HA 0.033 4.353 4.320 0.000 0.000 0.259 108 K C -0.973 175.592 176.600 -0.057 0.000 1.282 108 K CA 0.245 56.485 56.287 -0.077 0.000 1.259 108 K CB 0.306 32.736 32.500 -0.116 0.000 1.546 108 K HN 0.234 nan 8.250 nan 0.000 0.384 109 D N -1.511 118.883 120.400 -0.011 0.000 2.599 109 D HA 0.075 4.715 4.640 0.000 0.000 0.472 109 D C 0.362 176.691 176.300 0.048 0.000 1.161 109 D CA 0.751 54.774 54.000 0.038 0.000 1.048 109 D CB 0.243 41.106 40.800 0.106 0.000 1.602 109 D HN 0.194 nan 8.370 nan 0.000 0.380 110 G N 1.682 110.497 108.800 0.026 0.000 2.176 110 G HA2 -0.238 3.722 3.960 0.000 0.000 0.252 110 G HA3 -0.238 3.722 3.960 0.000 0.000 0.252 110 G C -0.160 174.761 174.900 0.036 0.000 1.024 110 G CA 0.415 45.530 45.100 0.026 0.000 0.755 110 G HN 0.143 nan 8.290 nan 0.000 0.507 111 K N 0.080 120.507 120.400 0.045 0.000 2.221 111 K HA 0.592 4.912 4.320 0.000 0.000 0.258 111 K C 0.515 177.136 176.600 0.035 0.000 0.944 111 K CA -0.969 55.350 56.287 0.054 0.000 0.823 111 K CB 2.310 34.864 32.500 0.089 0.000 1.113 111 K HN 0.084 nan 8.250 nan 0.000 0.431 112 V N 3.667 123.600 119.914 0.032 0.000 2.617 112 V HA -0.096 4.024 4.120 0.000 0.000 0.304 112 V C 0.714 176.814 176.094 0.011 0.000 1.040 112 V CA 0.289 62.599 62.300 0.017 0.000 1.149 112 V CB -0.007 31.828 31.823 0.020 0.000 0.914 112 V HN 0.599 nan 8.190 nan 0.000 0.487 113 Q N 2.876 122.670 119.800 -0.011 0.000 2.256 113 Q HA 0.663 5.003 4.340 0.000 0.000 0.232 113 Q C 0.162 176.136 176.000 -0.042 0.000 0.965 113 Q CA -0.560 55.227 55.803 -0.027 0.000 0.908 113 Q CB 0.979 29.688 28.738 -0.048 0.000 1.209 113 Q HN 0.888 nan 8.270 nan 0.000 0.489 114 A N 0.650 123.435 122.820 -0.057 0.000 2.440 114 A HA 0.130 4.450 4.320 0.000 0.000 0.251 114 A C 0.963 178.470 177.584 -0.128 0.000 1.089 114 A CA -0.134 51.851 52.037 -0.085 0.000 0.779 114 A CB -0.004 18.948 19.000 -0.080 0.000 1.022 114 A HN 0.852 nan 8.150 nan 0.000 0.492 115 T N 0.081 114.541 114.554 -0.158 0.000 3.228 115 T HA 0.029 4.379 4.350 0.000 0.000 0.261 115 T C 0.337 174.917 174.700 -0.200 0.000 1.171 115 T CA 0.597 62.602 62.100 -0.159 0.000 1.056 115 T CB -0.823 67.958 68.868 -0.145 0.000 0.938 115 T HN 0.586 nan 8.240 nan 0.000 0.539 116 N N 0.147 118.694 118.700 -0.255 0.000 2.371 116 N HA 0.355 5.095 4.740 0.000 0.000 0.280 116 N C -1.382 174.060 175.510 -0.114 0.000 1.084 116 N CA -0.483 52.444 53.050 -0.205 0.000 0.892 116 N CB 2.596 40.814 38.487 -0.449 0.000 1.653 116 N HN 0.086 nan 8.380 nan 0.000 0.480 117 S N 0.548 116.206 115.700 -0.069 0.000 2.786 117 S HA 0.907 5.377 4.470 0.000 0.000 0.307 117 S C -0.915 173.622 174.600 -0.106 0.000 1.121 117 S CA -0.518 57.564 58.200 -0.195 0.000 0.975 117 S CB 1.091 64.175 63.200 -0.192 0.000 1.220 117 S HN 0.574 nan 8.310 nan 0.000 0.550 118 F N -1.537 118.259 119.950 -0.257 0.000 2.866 118 F HA 0.591 5.118 4.527 0.000 0.000 0.327 118 F C -0.767 174.883 175.800 -0.251 0.000 1.139 118 F CA -0.989 56.791 58.000 -0.368 0.000 0.920 118 F CB -0.038 38.272 39.000 -1.149 0.000 1.288 118 F HN 0.710 nan 8.300 nan 0.000 0.449 119 S N 0.277 116.090 115.700 0.187 0.000 2.929 119 S HA 0.970 5.440 4.470 0.000 0.000 0.311 119 S C -0.128 174.582 174.600 0.184 0.000 1.213 119 S CA -0.482 57.772 58.200 0.091 0.000 0.908 119 S CB 0.775 63.948 63.200 -0.046 0.000 1.287 119 S HN 2.944 nan 8.310 nan 0.000 0.594 120 G N -0.610 108.248 108.800 0.097 0.000 2.716 120 G HA2 0.025 3.985 3.960 0.000 0.000 0.686 120 G HA3 0.025 3.985 3.960 0.000 0.000 0.686 120 G C 0.445 175.430 174.900 0.142 0.000 1.337 120 G CA -0.129 45.044 45.100 0.123 0.000 0.829 120 G HN 1.671 nan 8.290 nan 0.000 0.599 121 V N 1.145 121.128 119.914 0.115 0.000 2.277 121 V HA -0.128 3.992 4.120 0.000 0.000 0.253 121 V C 1.419 177.539 176.094 0.043 0.000 1.067 121 V CA 3.282 65.608 62.300 0.042 0.000 1.047 121 V CB -0.713 31.120 31.823 0.017 0.000 0.649 121 V HN 1.397 nan 8.190 nan 0.000 0.447 122 N N -1.554 117.210 118.700 0.107 0.000 2.292 122 N HA 0.508 5.248 4.740 0.000 0.000 0.303 122 N C -1.192 174.340 175.510 0.037 0.000 1.140 122 N CA -0.690 52.391 53.050 0.051 0.000 0.788 122 N CB 1.530 40.015 38.487 -0.003 0.000 1.361 122 N HN 0.316 nan 8.380 nan 0.000 0.489 123 Y N -0.344 119.766 120.300 -0.317 0.000 2.513 123 Y HA 0.539 5.089 4.550 0.000 0.000 0.340 123 Y C -2.088 173.463 175.900 -0.580 0.000 1.055 123 Y CA -1.213 56.681 58.100 -0.343 0.000 1.020 123 Y CB 1.349 39.522 38.460 -0.479 0.000 1.301 123 Y HN 0.682 nan 8.280 nan 0.000 0.453 124 W N 7.991 128.653 121.300 -1.063 0.000 2.291 124 W HA 0.390 5.050 4.660 0.000 0.000 0.312 124 W C 0.472 176.402 176.519 -0.981 0.000 1.061 124 W CA -0.647 56.251 57.345 -0.746 0.000 1.296 124 W CB 1.525 30.725 29.460 -0.434 0.000 1.223 124 W HN 0.625 nan 8.180 nan 0.000 0.421 125 L N 3.637 124.612 121.223 -0.413 0.000 2.156 125 L HA 0.155 4.495 4.340 0.000 0.000 0.208 125 L C 0.285 176.985 176.870 -0.283 0.000 1.095 125 L CA 1.559 56.211 54.840 -0.313 0.000 0.770 125 L CB -0.162 41.723 42.059 -0.291 0.000 0.914 125 L HN 0.202 nan 8.230 nan 0.000 0.439 126 V N -1.736 118.071 119.914 -0.179 0.000 3.141 126 V HA 0.278 4.398 4.120 0.000 0.000 0.312 126 V C 1.021 177.134 176.094 0.032 0.000 1.157 126 V CA -0.935 61.289 62.300 -0.126 0.000 1.041 126 V CB 1.886 33.556 31.823 -0.254 0.000 1.071 126 V HN -0.064 nan 8.190 nan 0.000 0.441 127 K N 1.360 121.731 120.400 -0.049 0.000 1.988 127 K HA -0.075 4.245 4.320 0.000 0.000 0.221 127 K C 0.751 177.207 176.600 -0.241 0.000 1.053 127 K CA 2.131 58.329 56.287 -0.147 0.000 0.959 127 K CB -0.122 32.298 32.500 -0.134 0.000 0.728 127 K HN 0.631 nan 8.250 nan 0.000 0.447 128 N N -0.544 118.109 118.700 -0.077 0.000 2.471 128 N HA 0.097 4.837 4.740 0.000 0.000 0.270 128 N C -0.092 175.488 175.510 0.117 0.000 1.490 128 N CA 0.081 53.128 53.050 -0.005 0.000 0.850 128 N CB 1.026 39.440 38.487 -0.121 0.000 1.411 128 N HN 0.158 nan 8.380 nan 0.000 0.488 129 K N -0.359 120.104 120.400 0.105 0.000 2.511 129 K HA 0.420 4.740 4.320 0.000 0.000 0.206 129 K C 0.197 176.723 176.600 -0.123 0.000 1.333 129 K CA 0.459 56.697 56.287 -0.081 0.000 0.957 129 K CB 1.799 34.232 32.500 -0.111 0.000 1.172 129 K HN -0.044 nan 8.250 nan 0.000 0.547 130 I N 2.371 122.940 120.570 -0.002 0.000 2.521 130 I HA 0.185 4.355 4.170 0.000 0.000 0.277 130 I C -1.151 174.963 176.117 -0.005 0.000 1.054 130 I CA -0.448 60.816 61.300 -0.060 0.000 1.117 130 I CB 1.728 39.576 38.000 -0.253 0.000 1.217 130 I HN 0.089 nan 8.210 nan 0.000 0.469 131 E N 5.898 126.143 120.200 0.076 0.000 2.171 131 E HA 0.506 4.856 4.350 0.000 0.000 0.271 131 E C -1.334 175.127 176.600 -0.231 0.000 0.916 131 E CA -0.651 55.493 56.400 -0.426 0.000 0.774 131 E CB 2.432 31.445 29.700 -1.145 0.000 1.128 131 E HN 0.257 nan 8.360 nan 0.000 0.403 132 V N 5.418 125.169 119.914 -0.272 0.000 2.432 132 V HA 0.313 4.433 4.120 0.000 0.000 0.275 132 V C -0.347 175.762 176.094 0.026 0.000 1.043 132 V CA -0.498 61.767 62.300 -0.058 0.000 0.925 132 V CB 0.568 32.352 31.823 -0.066 0.000 0.985 132 V HN 0.531 nan 8.190 nan 0.000 0.466 133 F N 5.524 125.451 119.950 -0.038 0.000 2.495 133 F HA 0.569 5.096 4.527 0.000 0.000 0.327 133 F C -0.977 174.898 175.800 0.125 0.000 1.103 133 F CA -1.212 56.795 58.000 0.011 0.000 0.949 133 F CB 1.501 40.545 39.000 0.073 0.000 1.142 133 F HN 0.507 nan 8.300 nan 0.000 0.457 134 Y N 9.103 128.903 120.300 -0.834 0.000 2.491 134 Y HA 0.465 5.015 4.550 0.000 0.000 0.334 134 Y C -2.161 173.082 175.900 -1.095 0.000 0.969 134 Y CA -3.429 54.271 58.100 -0.665 0.000 1.241 134 Y CB 0.914 39.182 38.460 -0.320 0.000 1.105 134 Y HN 0.438 nan 8.280 nan 0.000 0.503 135 P HA 0.141 nan 4.420 nan 0.000 0.223 135 P C 0.155 177.057 177.300 -0.664 0.000 1.151 135 P CA 1.577 64.258 63.100 -0.698 0.000 0.787 135 P CB 0.314 31.740 31.700 -0.456 0.000 0.788 136 G N -1.311 106.739 108.800 -1.251 0.000 2.603 136 G HA2 -0.078 3.882 3.960 0.000 0.000 0.686 136 G HA3 -0.078 3.882 3.960 0.000 0.000 0.686 136 G C -3.093 171.557 174.900 -0.417 0.000 1.286 136 G CA -1.129 43.300 45.100 -1.118 0.000 0.871 136 G HN -0.176 nan 8.290 nan 0.000 0.568 137 P HA 0.266 nan 4.420 nan 0.000 0.263 137 P C 0.958 178.136 177.300 -0.203 0.000 1.162 137 P CA 1.828 64.888 63.100 -0.068 0.000 0.758 137 P CB 0.646 32.331 31.700 -0.026 0.000 0.773 138 G N 1.620 110.146 108.800 -0.457 0.000 3.504 138 G HA2 -0.047 3.913 3.960 0.000 0.000 0.157 138 G HA3 -0.047 3.913 3.960 0.000 0.000 0.157 138 G C 0.780 174.718 174.900 -1.602 0.000 1.245 138 G CA 0.210 44.490 45.100 -1.365 0.000 1.410 138 G HN 0.504 nan 8.290 nan 0.000 0.731 139 H N 0.838 118.814 119.070 -1.824 0.000 2.395 139 H HA 0.305 4.861 4.556 0.000 0.000 0.299 139 H C 0.526 175.625 175.328 -0.381 0.000 1.070 139 H CA 2.201 57.619 56.048 -1.050 0.000 1.356 139 H CB 0.025 29.393 29.762 -0.656 0.000 1.401 139 H HN 0.359 nan 8.280 nan 0.000 0.524 140 T N 0.016 114.308 114.554 -0.438 0.000 2.906 140 T HA 0.252 4.602 4.350 0.000 0.000 0.295 140 T C -2.186 172.445 174.700 -0.116 0.000 1.075 140 T CA -1.398 60.560 62.100 -0.236 0.000 1.005 140 T CB 2.290 71.087 68.868 -0.119 0.000 1.136 140 T HN -0.049 nan 8.240 nan 0.000 0.498 141 P HA 0.048 nan 4.420 nan 0.000 0.241 141 P C 0.638 177.972 177.300 0.057 0.000 1.191 141 P CA 0.554 63.647 63.100 -0.013 0.000 0.771 141 P CB 0.149 31.824 31.700 -0.042 0.000 0.929 142 D N -1.760 118.660 120.400 0.032 0.000 2.441 142 D HA -0.043 4.597 4.640 0.000 0.000 0.210 142 D C 0.101 176.461 176.300 0.099 0.000 1.102 142 D CA -0.308 53.683 54.000 -0.015 0.000 0.840 142 D CB -1.571 39.182 40.800 -0.078 0.000 0.990 142 D HN 0.211 nan 8.370 nan 0.000 0.505 143 N N 0.883 119.676 118.700 0.155 0.000 2.357 143 N HA 0.114 4.854 4.740 0.000 0.000 0.257 143 N C 0.257 175.925 175.510 0.262 0.000 1.250 143 N CA -0.326 52.824 53.050 0.166 0.000 0.862 143 N CB 1.048 39.570 38.487 0.058 0.000 1.066 143 N HN 0.067 nan 8.380 nan 0.000 0.468 144 V N -0.443 119.601 119.914 0.215 0.000 3.126 144 V HA 0.783 4.904 4.120 0.000 0.000 0.314 144 V C -0.236 175.947 176.094 0.148 0.000 1.138 144 V CA -0.995 61.433 62.300 0.213 0.000 1.034 144 V CB 1.493 33.463 31.823 0.245 0.000 1.075 144 V HN 0.559 nan 8.190 nan 0.000 0.442 145 V N 1.066 121.054 119.914 0.123 0.000 3.046 145 V HA 0.871 4.991 4.120 0.000 0.000 0.316 145 V C -0.966 175.209 176.094 0.135 0.000 1.104 145 V CA -0.435 61.919 62.300 0.091 0.000 1.006 145 V CB 2.418 34.230 31.823 -0.019 0.000 1.058 145 V HN 0.957 nan 8.190 nan 0.000 0.440 146 V N 3.748 123.740 119.914 0.130 0.000 2.623 146 V HA 0.509 4.629 4.120 0.000 0.000 0.304 146 V C -0.971 175.170 176.094 0.078 0.000 1.054 146 V CA -0.491 61.873 62.300 0.107 0.000 0.882 146 V CB 1.533 33.444 31.823 0.148 0.000 1.002 146 V HN 1.027 nan 8.190 nan 0.000 0.424 147 W N 6.240 127.348 121.300 -0.320 0.000 2.706 147 W HA 0.856 5.516 4.660 0.000 0.000 0.346 147 W C -1.971 174.419 176.519 -0.216 0.000 1.071 147 W CA -1.276 55.852 57.345 -0.362 0.000 1.206 147 W CB 1.589 30.602 29.460 -0.746 0.000 1.413 147 W HN 0.442 nan 8.180 nan 0.000 0.542 148 L N 5.570 126.464 121.223 -0.549 0.000 2.318 148 L HA 0.337 4.677 4.340 0.000 0.000 0.277 148 L C -1.387 174.798 176.870 -1.142 0.000 1.008 148 L CA -2.047 52.353 54.840 -0.732 0.000 0.846 148 L CB 1.680 43.522 42.059 -0.361 0.000 1.220 148 L HN 0.364 nan 8.230 nan 0.000 0.423 149 P HA -0.153 nan 4.420 nan 0.000 0.217 149 P C 0.911 177.940 177.300 -0.452 0.000 1.150 149 P CA 1.265 63.726 63.100 -1.066 0.000 0.832 149 P CB 0.582 31.797 31.700 -0.809 0.000 0.787 150 E N -0.302 119.678 120.200 -0.367 0.000 2.110 150 E HA -0.129 4.221 4.350 0.000 0.000 0.193 150 E C 1.990 178.480 176.600 -0.183 0.000 0.988 150 E CA 0.846 57.123 56.400 -0.206 0.000 0.804 150 E CB -0.083 29.521 29.700 -0.159 0.000 0.745 150 E HN 0.158 nan 8.360 nan 0.000 0.458 151 R N 0.277 120.639 120.500 -0.229 0.000 2.397 151 R HA 0.115 4.455 4.340 0.000 0.000 0.241 151 R C -0.027 176.172 176.300 -0.168 0.000 0.914 151 R CA -0.012 55.986 56.100 -0.169 0.000 1.071 151 R CB 0.392 30.605 30.300 -0.146 0.000 1.116 151 R HN -0.020 nan 8.270 nan 0.000 0.524 152 K N 0.753 121.007 120.400 -0.245 0.000 3.077 152 K HA -0.155 4.165 4.320 0.000 0.000 0.264 152 K C -0.572 175.960 176.600 -0.112 0.000 1.008 152 K CA 0.590 56.775 56.287 -0.170 0.000 0.740 152 K CB -1.366 31.102 32.500 -0.054 0.000 1.273 152 K HN 0.222 nan 8.250 nan 0.000 0.477 153 I N 0.539 121.005 120.570 -0.173 0.000 2.530 153 I HA 0.437 4.607 4.170 0.000 0.000 0.297 153 I C -0.546 175.535 176.117 -0.059 0.000 1.011 153 I CA -1.384 59.863 61.300 -0.088 0.000 1.107 153 I CB 1.595 39.544 38.000 -0.085 0.000 1.285 153 I HN 0.005 nan 8.210 nan 0.000 0.436 154 L N 6.216 127.434 121.223 -0.009 0.000 2.381 154 L HA 0.506 4.846 4.340 0.000 0.000 0.274 154 L C -1.408 175.496 176.870 0.057 0.000 0.988 154 L CA -0.285 54.546 54.840 -0.015 0.000 0.824 154 L CB 1.616 43.617 42.059 -0.096 0.000 1.263 154 L HN 0.407 nan 8.230 nan 0.000 0.410 155 F N 4.521 124.427 119.950 -0.073 0.000 2.350 155 F HA 0.567 5.094 4.527 0.000 0.000 0.365 155 F C 1.000 176.780 175.800 -0.034 0.000 1.122 155 F CA -0.306 57.664 58.000 -0.050 0.000 1.139 155 F CB 1.470 40.447 39.000 -0.039 0.000 1.220 155 F HN 0.589 nan 8.300 nan 0.000 0.499 156 G N 3.597 112.148 108.800 -0.415 0.000 2.683 156 G HA2 0.332 4.292 3.960 0.000 0.000 0.213 156 G HA3 0.332 4.292 3.960 0.000 0.000 0.213 156 G C 0.991 175.583 174.900 -0.513 0.000 1.142 156 G CA 0.416 45.333 45.100 -0.306 0.000 0.793 156 G HN 1.261 nan 8.290 nan 0.000 0.534 157 G N -0.285 107.751 108.800 -1.273 0.000 2.574 157 G HA2 -0.373 3.587 3.960 0.000 0.000 0.282 157 G HA3 -0.373 3.587 3.960 0.000 0.000 0.282 157 G C 1.081 175.656 174.900 -0.541 0.000 1.257 157 G CA 0.399 44.782 45.100 -1.195 0.000 0.956 157 G HN 0.653 nan 8.290 nan 0.000 0.560 158 C N 0.209 119.245 119.300 -0.440 0.000 2.503 158 C HA 0.225 4.685 4.460 0.000 0.000 0.285 158 C C 2.183 176.962 174.990 -0.353 0.000 1.473 158 C CA 1.184 59.903 59.018 -0.497 0.000 1.708 158 C CB -2.133 25.184 27.740 -0.706 0.000 1.638 158 C HN 0.494 nan 8.230 nan 0.000 0.585 159 F N 1.114 120.905 119.950 -0.265 0.000 2.179 159 F HA 0.288 4.815 4.527 0.000 0.000 0.292 159 F C 0.999 176.934 175.800 0.226 0.000 1.089 159 F CA 0.528 58.525 58.000 -0.004 0.000 1.295 159 F CB -0.099 38.869 39.000 -0.053 0.000 1.041 159 F HN -0.014 nan 8.300 nan 0.000 0.487 160 I N 3.324 124.093 120.570 0.332 0.000 2.406 160 I HA 0.063 4.233 4.170 0.000 0.000 0.293 160 I C -0.588 175.526 176.117 -0.005 0.000 1.101 160 I CA 0.296 61.708 61.300 0.187 0.000 1.334 160 I CB -0.115 37.906 38.000 0.035 0.000 1.421 160 I HN -0.046 nan 8.210 nan 0.000 0.513 161 K N 8.881 129.257 120.400 -0.041 0.000 2.592 161 K HA 0.341 4.661 4.320 0.000 0.000 0.212 161 K C -2.159 174.319 176.600 -0.203 0.000 1.013 161 K CA -1.391 54.807 56.287 -0.147 0.000 1.034 161 K CB 1.509 33.935 32.500 -0.123 0.000 1.292 161 K HN 0.182 nan 8.250 nan 0.000 0.521 162 P HA -0.027 nan 4.420 nan 0.000 0.224 162 P C 0.697 178.048 177.300 0.085 0.000 1.157 162 P CA 0.917 63.916 63.100 -0.167 0.000 0.799 162 P CB 0.124 31.662 31.700 -0.270 0.000 0.809 163 Y N -1.206 119.079 120.300 -0.025 0.000 2.497 163 Y HA 0.472 5.022 4.550 0.000 0.000 0.265 163 Y C 1.224 177.103 175.900 -0.036 0.000 1.111 163 Y CA -0.473 57.615 58.100 -0.020 0.000 1.288 163 Y CB 0.593 39.056 38.460 0.005 0.000 1.082 163 Y HN -0.096 nan 8.280 nan 0.000 0.536 164 G N -0.625 108.204 108.800 0.048 0.000 2.556 164 G HA2 0.246 4.206 3.960 0.000 0.000 0.294 164 G HA3 0.246 4.206 3.960 0.000 0.000 0.294 164 G C -0.308 174.545 174.900 -0.078 0.000 1.516 164 G CA -0.757 44.338 45.100 -0.008 0.000 0.824 164 G HN 0.035 nan 8.290 nan 0.000 0.535 165 L N 0.996 122.144 121.223 -0.126 0.000 2.083 165 L HA 0.228 4.569 4.340 0.000 0.000 0.209 165 L C 2.053 178.950 176.870 0.044 0.000 1.083 165 L CA 2.032 56.765 54.840 -0.179 0.000 0.752 165 L CB -0.656 41.271 42.059 -0.221 0.000 0.899 165 L HN 1.391 nan 8.230 nan 0.000 0.433 166 G N 0.027 108.868 108.800 0.068 0.000 2.484 166 G HA2 -0.322 3.638 3.960 0.000 0.000 0.225 166 G HA3 -0.322 3.638 3.960 0.000 0.000 0.225 166 G C -0.269 174.728 174.900 0.162 0.000 1.250 166 G CA -0.027 45.145 45.100 0.120 0.000 0.926 166 G HN 0.415 nan 8.290 nan 0.000 0.581 167 N N 1.148 119.971 118.700 0.204 0.000 2.406 167 N HA 0.363 5.103 4.740 0.000 0.000 0.265 167 N C 1.297 176.944 175.510 0.229 0.000 1.203 167 N CA 0.119 53.283 53.050 0.189 0.000 0.945 167 N CB -0.002 38.584 38.487 0.166 0.000 1.165 167 N HN 0.615 nan 8.380 nan 0.000 0.485 168 L N 2.681 124.008 121.223 0.172 0.000 2.645 168 L HA 0.233 4.573 4.340 0.000 0.000 0.235 168 L C 2.123 179.064 176.870 0.118 0.000 1.150 168 L CA -0.059 54.882 54.840 0.167 0.000 0.911 168 L CB -0.535 41.608 42.059 0.139 0.000 1.077 168 L HN 0.706 nan 8.230 nan 0.000 0.438 169 G N 0.533 109.398 108.800 0.108 0.000 2.553 169 G HA2 -0.226 3.735 3.960 0.000 0.000 0.218 169 G HA3 -0.226 3.735 3.960 0.000 0.000 0.218 169 G C 0.792 175.755 174.900 0.104 0.000 1.195 169 G CA 0.816 45.971 45.100 0.092 0.000 0.779 169 G HN 0.401 nan 8.290 nan 0.000 0.577 170 D N 1.026 121.499 120.400 0.122 0.000 3.035 170 D HA 0.470 5.110 4.640 0.000 0.000 0.290 170 D C 0.033 176.339 176.300 0.010 0.000 1.360 170 D CA 0.018 54.092 54.000 0.122 0.000 0.862 170 D CB 0.827 41.815 40.800 0.312 0.000 1.078 170 D HN 0.263 nan 8.370 nan 0.000 0.487 171 A N 1.421 124.257 122.820 0.027 0.000 2.291 171 A HA 0.214 4.534 4.320 0.000 0.000 0.311 171 A C 0.377 177.986 177.584 0.041 0.000 1.224 171 A CA -0.733 51.308 52.037 0.007 0.000 0.821 171 A CB 0.730 19.816 19.000 0.144 0.000 1.172 171 A HN -0.026 nan 8.150 nan 0.000 0.494 172 N N 3.096 121.787 118.700 -0.014 0.000 3.210 172 N HA -0.049 4.691 4.740 0.000 0.000 0.314 172 N C 1.000 176.569 175.510 0.097 0.000 1.291 172 N CA -0.191 52.872 53.050 0.022 0.000 1.202 172 N CB -0.452 38.026 38.487 -0.014 0.000 1.475 172 N HN 0.743 nan 8.380 nan 0.000 0.554 173 I N 1.157 121.822 120.570 0.158 0.000 2.227 173 I HA -0.326 3.844 4.170 0.000 0.000 0.250 173 I C 1.325 177.539 176.117 0.160 0.000 1.087 173 I CA 1.815 63.244 61.300 0.215 0.000 1.352 173 I CB 0.157 38.244 38.000 0.146 0.000 1.043 173 I HN 0.244 nan 8.210 nan 0.000 0.425 174 E N 0.495 120.758 120.200 0.104 0.000 2.152 174 E HA 0.018 4.369 4.350 0.000 0.000 0.192 174 E C 2.095 178.749 176.600 0.089 0.000 0.983 174 E CA 1.275 57.722 56.400 0.078 0.000 0.818 174 E CB -0.438 29.293 29.700 0.052 0.000 0.758 174 E HN 0.639 nan 8.360 nan 0.000 0.467 175 A N -0.289 122.589 122.820 0.097 0.000 2.195 175 A HA -0.016 4.304 4.320 0.000 0.000 0.210 175 A C 1.507 179.189 177.584 0.162 0.000 1.165 175 A CA -0.080 52.010 52.037 0.089 0.000 0.806 175 A CB -0.520 18.504 19.000 0.039 0.000 0.847 175 A HN 0.321 nan 8.150 nan 0.000 0.482 176 W N 1.921 123.209 121.300 -0.021 0.000 2.355 176 W HA -0.062 4.598 4.660 0.000 0.000 0.309 176 W C -1.379 175.139 176.519 -0.001 0.000 1.206 176 W CA 1.912 59.224 57.345 -0.054 0.000 1.284 176 W CB -1.625 27.755 29.460 -0.133 0.000 1.145 176 W HN 0.248 nan 8.180 nan 0.000 0.502 177 P HA -0.219 nan 4.420 nan 0.000 0.214 177 P C 1.672 179.066 177.300 0.158 0.000 1.163 177 P CA 2.750 65.925 63.100 0.124 0.000 0.889 177 P CB -0.243 31.493 31.700 0.060 0.000 0.790 178 K N -0.512 119.969 120.400 0.135 0.000 2.103 178 K HA -0.084 4.236 4.320 0.000 0.000 0.207 178 K C 2.157 178.835 176.600 0.131 0.000 1.048 178 K CA 1.627 57.975 56.287 0.102 0.000 0.930 178 K CB -0.750 31.791 32.500 0.068 0.000 0.716 178 K HN 0.149 nan 8.250 nan 0.000 0.444 179 S N 0.865 116.689 115.700 0.206 0.000 2.377 179 S HA -0.015 4.455 4.470 0.000 0.000 0.223 179 S C 2.146 177.002 174.600 0.427 0.000 1.030 179 S CA 0.868 59.219 58.200 0.251 0.000 0.970 179 S CB -0.031 63.336 63.200 0.278 0.000 0.830 179 S HN 0.415 nan 8.310 nan 0.000 0.473 180 A N 1.790 124.968 122.820 0.597 0.000 2.019 180 A HA -0.100 4.220 4.320 0.000 0.000 0.219 180 A C 1.983 179.729 177.584 0.269 0.000 1.164 180 A CA 1.692 54.076 52.037 0.579 0.000 0.644 180 A CB -0.408 18.853 19.000 0.434 0.000 0.805 180 A HN 0.485 nan 8.150 nan 0.000 0.449 181 K N -0.586 119.926 120.400 0.187 0.000 2.031 181 K HA -0.043 4.277 4.320 0.000 0.000 0.205 181 K C 1.863 178.506 176.600 0.071 0.000 1.049 181 K CA 1.290 57.637 56.287 0.101 0.000 0.939 181 K CB -0.302 32.242 32.500 0.073 0.000 0.717 181 K HN 0.305 nan 8.250 nan 0.000 0.438 182 L N 1.272 122.547 121.223 0.086 0.000 2.131 182 L HA -0.108 4.232 4.340 0.000 0.000 0.210 182 L C 2.042 178.951 176.870 0.065 0.000 1.092 182 L CA 1.108 55.991 54.840 0.072 0.000 0.759 182 L CB -0.300 41.814 42.059 0.091 0.000 0.903 182 L HN 0.292 nan 8.230 nan 0.000 0.435 183 L N -0.533 120.753 121.223 0.105 0.000 2.131 183 L HA -0.138 4.202 4.340 0.000 0.000 0.206 183 L C 2.486 179.334 176.870 -0.037 0.000 1.087 183 L CA 1.663 56.532 54.840 0.050 0.000 0.767 183 L CB -0.718 41.344 42.059 0.004 0.000 0.917 183 L HN 0.273 nan 8.230 nan 0.000 0.441 184 K N -1.086 119.325 120.400 0.019 0.000 2.097 184 K HA -0.135 4.185 4.320 0.000 0.000 0.206 184 K C 1.958 178.526 176.600 -0.054 0.000 1.049 184 K CA 1.548 57.841 56.287 0.010 0.000 0.933 184 K CB 0.018 32.539 32.500 0.035 0.000 0.717 184 K HN 0.393 nan 8.250 nan 0.000 0.442 185 S N 1.067 116.715 115.700 -0.088 0.000 2.336 185 S HA -0.132 4.338 4.470 0.000 0.000 0.214 185 S C 1.751 176.186 174.600 -0.276 0.000 1.032 185 S CA 1.392 59.512 58.200 -0.134 0.000 1.001 185 S CB -0.361 62.775 63.200 -0.106 0.000 0.953 185 S HN 0.248 nan 8.310 nan 0.000 0.430 186 K N 0.861 120.979 120.400 -0.471 0.000 2.107 186 K HA -0.149 4.171 4.320 0.000 0.000 0.211 186 K C 0.290 176.190 176.600 -1.166 0.000 1.049 186 K CA 1.648 57.348 56.287 -0.978 0.000 0.927 186 K CB -0.302 31.184 32.500 -1.690 0.000 0.714 186 K HN 0.558 nan 8.250 nan 0.000 0.452 187 Y N -1.603 118.500 120.300 -0.327 0.000 2.634 187 Y HA 0.311 4.861 4.550 0.000 0.000 0.292 187 Y C 1.323 177.174 175.900 -0.082 0.000 0.996 187 Y CA -0.396 57.583 58.100 -0.202 0.000 1.165 187 Y CB 0.783 39.119 38.460 -0.207 0.000 1.194 187 Y HN 0.081 nan 8.280 nan 0.000 0.585 188 G N 0.819 109.617 108.800 -0.004 0.000 2.471 188 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 188 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 188 G C 1.536 176.467 174.900 0.050 0.000 1.125 188 G CA 0.479 45.591 45.100 0.021 0.000 0.775 188 G HN 0.480 nan 8.290 nan 0.000 0.548 189 K N 0.572 121.016 120.400 0.072 0.000 2.555 189 K HA 0.441 4.761 4.320 0.000 0.000 0.193 189 K C 1.089 177.757 176.600 0.112 0.000 1.032 189 K CA 0.310 56.650 56.287 0.089 0.000 1.004 189 K CB -0.037 32.527 32.500 0.106 0.000 0.804 189 K HN 0.172 nan 8.250 nan 0.000 0.496 190 A N 2.180 125.080 122.820 0.132 0.000 2.520 190 A HA 0.006 4.326 4.320 0.000 0.000 0.235 190 A C 0.585 178.203 177.584 0.057 0.000 1.065 190 A CA 0.026 52.129 52.037 0.111 0.000 0.764 190 A CB 0.328 19.392 19.000 0.106 0.000 1.002 190 A HN 0.372 nan 8.150 nan 0.000 0.502 191 K N 0.444 120.862 120.400 0.031 0.000 2.370 191 K HA 0.353 4.674 4.320 0.000 0.000 0.194 191 K C -0.548 176.055 176.600 0.005 0.000 1.070 191 K CA 0.489 56.784 56.287 0.012 0.000 0.998 191 K CB 0.283 32.781 32.500 -0.004 0.000 0.911 191 K HN 0.629 nan 8.250 nan 0.000 0.533 192 L N 1.591 122.815 121.223 0.002 0.000 2.505 192 L HA 0.368 4.708 4.340 0.000 0.000 0.266 192 L C -1.221 175.650 176.870 0.002 0.000 0.954 192 L CA -0.900 53.938 54.840 -0.003 0.000 0.852 192 L CB 2.531 44.578 42.059 -0.020 0.000 1.282 192 L HN -0.273 nan 8.230 nan 0.000 0.403 193 V N 3.807 123.723 119.914 0.003 0.000 2.417 193 V HA 0.401 4.521 4.120 0.000 0.000 0.291 193 V C -0.077 176.008 176.094 -0.015 0.000 1.024 193 V CA -0.641 61.656 62.300 -0.004 0.000 0.861 193 V CB 2.312 34.134 31.823 -0.003 0.000 0.985 193 V HN 0.417 nan 8.190 nan 0.000 0.436 194 V N 8.255 128.163 119.914 -0.011 0.000 2.311 194 V HA 0.338 4.458 4.120 0.000 0.000 0.275 194 V C -2.160 173.839 176.094 -0.158 0.000 1.022 194 V CA -1.640 60.662 62.300 0.004 0.000 0.830 194 V CB 1.415 33.370 31.823 0.220 0.000 1.012 194 V HN 0.735 nan 8.190 nan 0.000 0.452 195 P HA 0.203 nan 4.420 nan 0.000 0.277 195 P C 0.782 177.937 177.300 -0.242 0.000 1.276 195 P CA -0.187 62.788 63.100 -0.207 0.000 0.788 195 P CB 0.773 32.388 31.700 -0.142 0.000 1.114 196 S N -1.417 114.043 115.700 -0.401 0.000 2.492 196 S HA 0.012 4.483 4.470 0.000 0.000 0.218 196 S C 0.731 174.798 174.600 -0.888 0.000 1.016 196 S CA 0.554 58.389 58.200 -0.608 0.000 0.916 196 S CB -0.464 62.265 63.200 -0.784 0.000 0.791 196 S HN 0.412 nan 8.310 nan 0.000 0.513 197 H N -0.604 118.395 119.070 -0.119 0.000 3.771 197 H HA 0.397 4.953 4.556 0.000 0.000 0.260 197 H C 0.396 175.696 175.328 -0.046 0.000 1.158 197 H CA -0.049 55.896 56.048 -0.172 0.000 1.170 197 H CB 0.166 29.872 29.762 -0.094 0.000 1.539 197 H HN 0.196 nan 8.280 nan 0.000 0.634 198 S N 1.080 116.829 115.700 0.082 0.000 2.690 198 S HA 0.235 4.705 4.470 0.000 0.000 0.285 198 S C 0.591 175.322 174.600 0.219 0.000 1.135 198 S CA -0.884 57.383 58.200 0.113 0.000 1.020 198 S CB 1.677 64.759 63.200 -0.198 0.000 1.159 198 S HN 0.116 nan 8.310 nan 0.000 0.534 199 E N 0.584 120.908 120.200 0.206 0.000 2.369 199 E HA 0.280 4.630 4.350 0.000 0.000 0.255 199 E C -0.469 176.170 176.600 0.066 0.000 1.172 199 E CA -0.416 56.073 56.400 0.147 0.000 0.932 199 E CB 0.412 30.203 29.700 0.151 0.000 1.040 199 E HN 0.268 nan 8.360 nan 0.000 0.454 200 V N 0.958 120.874 119.914 0.004 0.000 2.614 200 V HA 0.355 4.476 4.120 0.000 0.000 0.291 200 V C 0.828 176.932 176.094 0.016 0.000 1.049 200 V CA 0.295 62.586 62.300 -0.015 0.000 1.038 200 V CB 0.878 32.674 31.823 -0.045 0.000 0.980 200 V HN 0.785 nan 8.190 nan 0.000 0.481 201 G N 3.119 111.927 108.800 0.014 0.000 3.209 201 G HA2 0.704 4.664 3.960 0.000 0.000 0.236 201 G HA3 0.704 4.664 3.960 0.000 0.000 0.236 201 G C -1.193 173.720 174.900 0.021 0.000 1.329 201 G CA -0.416 44.703 45.100 0.032 0.000 1.015 201 G HN 0.750 nan 8.290 nan 0.000 0.571 202 D N -2.405 118.012 120.400 0.028 0.000 2.553 202 D HA 0.493 5.133 4.640 0.000 0.000 0.249 202 D C 1.243 177.561 176.300 0.031 0.000 1.062 202 D CA -0.026 53.989 54.000 0.025 0.000 1.085 202 D CB 1.020 41.834 40.800 0.024 0.000 1.350 202 D HN 0.608 nan 8.370 nan 0.000 0.575 203 A N -0.364 122.476 122.820 0.033 0.000 2.322 203 A HA -0.185 4.135 4.320 0.000 0.000 0.218 203 A C 1.721 179.328 177.584 0.039 0.000 1.201 203 A CA 2.348 54.410 52.037 0.040 0.000 0.685 203 A CB -1.251 17.774 19.000 0.041 0.000 0.785 203 A HN 0.583 nan 8.150 nan 0.000 0.500 204 S N -0.641 115.082 115.700 0.038 0.000 2.439 204 S HA 0.074 4.544 4.470 0.000 0.000 0.224 204 S C 1.679 176.305 174.600 0.044 0.000 1.029 204 S CA 0.671 58.895 58.200 0.040 0.000 0.946 204 S CB -0.599 62.626 63.200 0.042 0.000 0.797 204 S HN 0.495 nan 8.310 nan 0.000 0.504 205 L N 1.191 122.438 121.223 0.040 0.000 2.189 205 L HA -0.110 4.230 4.340 0.000 0.000 0.214 205 L C 2.407 179.300 176.870 0.039 0.000 1.097 205 L CA 1.132 55.988 54.840 0.026 0.000 0.764 205 L CB -1.031 41.026 42.059 -0.003 0.000 0.900 205 L HN 0.336 nan 8.230 nan 0.000 0.436 206 L N -0.085 121.170 121.223 0.054 0.000 2.027 206 L HA -0.215 4.125 4.340 0.000 0.000 0.206 206 L C 2.730 179.641 176.870 0.069 0.000 1.074 206 L CA 1.397 56.286 54.840 0.081 0.000 0.745 206 L CB -0.557 41.546 42.059 0.073 0.000 0.898 206 L HN 0.232 nan 8.230 nan 0.000 0.433 207 K N 0.718 121.146 120.400 0.046 0.000 2.002 207 K HA -0.157 4.163 4.320 0.000 0.000 0.209 207 K C 2.187 178.799 176.600 0.020 0.000 1.048 207 K CA 1.248 57.554 56.287 0.033 0.000 0.930 207 K CB -0.110 32.406 32.500 0.027 0.000 0.714 207 K HN 0.146 nan 8.250 nan 0.000 0.438 208 L N 0.397 121.634 121.223 0.023 0.000 1.989 208 L HA -0.238 4.102 4.340 0.000 0.000 0.211 208 L C 2.506 179.357 176.870 -0.032 0.000 1.071 208 L CA 1.859 56.706 54.840 0.012 0.000 0.749 208 L CB -0.942 41.144 42.059 0.045 0.000 0.890 208 L HN 0.324 nan 8.230 nan 0.000 0.431 209 T N 0.452 114.991 114.554 -0.025 0.000 2.635 209 T HA -0.254 4.096 4.350 0.000 0.000 0.267 209 T C 1.812 176.438 174.700 -0.124 0.000 1.040 209 T CA 1.905 63.960 62.100 -0.075 0.000 1.156 209 T CB -0.416 68.503 68.868 0.085 0.000 0.863 209 T HN 0.171 nan 8.240 nan 0.000 0.430 210 L N 1.294 122.509 121.223 -0.014 0.000 2.012 210 L HA -0.096 4.244 4.340 0.000 0.000 0.210 210 L C 2.254 179.077 176.870 -0.078 0.000 1.073 210 L CA 1.864 56.694 54.840 -0.017 0.000 0.748 210 L CB -0.859 41.222 42.059 0.037 0.000 0.891 210 L HN 0.294 nan 8.230 nan 0.000 0.431 211 E N -0.776 119.388 120.200 -0.061 0.000 2.033 211 E HA -0.298 4.052 4.350 0.000 0.000 0.199 211 E C 2.203 178.737 176.600 -0.110 0.000 1.011 211 E CA 1.949 58.311 56.400 -0.063 0.000 0.815 211 E CB -0.235 29.444 29.700 -0.035 0.000 0.755 211 E HN 0.648 nan 8.360 nan 0.000 0.451 212 Q N -0.347 119.362 119.800 -0.150 0.000 2.170 212 Q HA -0.125 4.215 4.340 0.000 0.000 0.203 212 Q C 2.122 177.938 176.000 -0.308 0.000 0.976 212 Q CA 0.973 56.656 55.803 -0.200 0.000 0.858 212 Q CB -0.075 28.537 28.738 -0.209 0.000 0.907 212 Q HN 0.244 nan 8.270 nan 0.000 0.433 213 A N 0.634 123.198 122.820 -0.427 0.000 1.972 213 A HA -0.151 4.169 4.320 0.000 0.000 0.219 213 A C 2.264 179.707 177.584 -0.235 0.000 1.169 213 A CA 1.665 53.374 52.037 -0.546 0.000 0.635 213 A CB -0.687 17.931 19.000 -0.636 0.000 0.810 213 A HN 0.347 nan 8.150 nan 0.000 0.446 214 V N -1.543 118.282 119.914 -0.149 0.000 2.331 214 V HA -0.111 4.009 4.120 0.000 0.000 0.242 214 V C 2.202 178.255 176.094 -0.068 0.000 1.034 214 V CA 2.115 64.371 62.300 -0.074 0.000 1.027 214 V CB -0.964 30.832 31.823 -0.044 0.000 0.667 214 V HN 0.521 nan 8.190 nan 0.000 0.457 215 K N 1.324 121.677 120.400 -0.078 0.000 2.113 215 K HA -0.144 4.177 4.320 0.000 0.000 0.208 215 K C 2.115 178.677 176.600 -0.062 0.000 1.047 215 K CA 2.195 58.445 56.287 -0.061 0.000 0.928 215 K CB -0.987 31.476 32.500 -0.062 0.000 0.716 215 K HN 0.597 nan 8.250 nan 0.000 0.446 216 G N 1.787 110.529 108.800 -0.096 0.000 2.453 216 G HA2 -0.272 3.688 3.960 0.000 0.000 0.215 216 G HA3 -0.272 3.688 3.960 0.000 0.000 0.215 216 G C 1.395 176.272 174.900 -0.038 0.000 1.201 216 G CA 0.844 45.896 45.100 -0.081 0.000 0.784 216 G HN 0.330 nan 8.290 nan 0.000 0.545 217 L N 1.370 122.573 121.223 -0.033 0.000 2.127 217 L HA 0.053 4.393 4.340 0.000 0.000 0.211 217 L C 0.927 177.796 176.870 -0.002 0.000 1.089 217 L CA 1.062 55.903 54.840 0.001 0.000 0.757 217 L CB -0.671 41.396 42.059 0.013 0.000 0.899 217 L HN 0.093 nan 8.230 nan 0.000 0.434 218 N N 1.984 120.676 118.700 -0.014 0.000 3.210 218 N HA 0.086 4.826 4.740 0.000 0.000 0.314 218 N C -0.426 175.079 175.510 -0.009 0.000 1.291 218 N CA 0.285 53.329 53.050 -0.010 0.000 1.202 218 N CB -0.039 38.439 38.487 -0.015 0.000 1.475 218 N HN 0.591 nan 8.380 nan 0.000 0.554 219 E N 0.000 120.198 120.200 -0.004 0.000 2.725 219 E HA 0.000 4.350 4.350 0.000 0.000 0.291 219 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 219 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440