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 1diz_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.858 176.300 -0.737 0.000 1.140 1 M CA 0.000 55.038 55.300 -0.437 0.000 0.988 1 M CB 0.000 32.425 32.600 -0.292 0.000 1.302 2 Y N 0.494 120.581 120.300 -0.356 0.000 2.553 2 Y HA 0.639 5.189 4.550 -0.000 0.000 0.347 2 Y C -0.075 175.724 175.900 -0.168 0.000 1.019 2 Y CA -1.025 56.962 58.100 -0.188 0.000 1.032 2 Y CB 1.890 40.274 38.460 -0.127 0.000 1.284 2 Y HN -0.018 nan 8.280 nan 0.000 0.466 3 T N 0.836 115.450 114.554 0.101 0.000 2.879 3 T HA 0.784 5.134 4.350 -0.000 0.000 0.290 3 T C -1.185 173.572 174.700 0.094 0.000 0.993 3 T CA -0.695 61.452 62.100 0.080 0.000 0.975 3 T CB 0.699 69.600 68.868 0.054 0.000 0.981 3 T HN 0.524 nan 8.240 nan 0.000 0.439 4 L N 2.851 124.140 121.223 0.110 0.000 2.333 4 L HA 0.583 4.923 4.340 -0.000 0.000 0.269 4 L C 0.143 177.105 176.870 0.154 0.000 1.010 4 L CA -1.173 53.747 54.840 0.134 0.000 0.818 4 L CB 2.038 44.195 42.059 0.163 0.000 1.306 4 L HN 0.741 nan 8.230 nan 0.000 0.430 5 N N 0.385 119.181 118.700 0.161 0.000 2.472 5 N HA 0.615 5.355 4.740 -0.000 0.000 0.289 5 N C -1.581 174.128 175.510 0.330 0.000 1.156 5 N CA -0.597 52.553 53.050 0.166 0.000 0.940 5 N CB 1.603 40.164 38.487 0.124 0.000 1.200 5 N HN 0.474 nan 8.380 nan 0.000 0.511 6 W N 0.030 121.456 121.300 0.209 0.000 3.127 6 W HA 0.404 5.064 4.660 -0.000 0.000 0.330 6 W C -1.725 174.888 176.519 0.156 0.000 1.187 6 W CA -0.782 56.686 57.345 0.204 0.000 1.198 6 W CB 0.770 30.389 29.460 0.267 0.000 1.408 6 W HN 0.157 nan 8.180 nan 0.000 0.529 7 Q N 3.228 123.285 119.800 0.429 0.000 2.303 7 Q HA 0.324 4.664 4.340 -0.000 0.000 0.257 7 Q C -2.187 174.004 176.000 0.320 0.000 0.941 7 Q CA -1.702 54.219 55.803 0.197 0.000 0.931 7 Q CB 1.609 30.394 28.738 0.079 0.000 1.215 7 Q HN 0.205 nan 8.270 nan 0.000 0.437 8 P HA 0.013 nan 4.420 nan 0.000 0.266 8 P C -2.298 175.070 177.300 0.114 0.000 1.193 8 P CA -0.558 62.698 63.100 0.259 0.000 0.770 8 P CB 0.047 31.826 31.700 0.131 0.000 0.836 9 P HA 0.215 nan 4.420 nan 0.000 0.281 9 P C -1.680 175.687 177.300 0.113 0.000 1.249 9 P CA -0.152 63.031 63.100 0.138 0.000 0.810 9 P CB 0.721 32.448 31.700 0.045 0.000 1.008 10 Y N 0.839 121.166 120.300 0.044 0.000 2.346 10 Y HA 0.243 4.793 4.550 -0.000 0.000 0.332 10 Y C -0.503 175.220 175.900 -0.296 0.000 0.985 10 Y CA -0.910 57.008 58.100 -0.302 0.000 1.112 10 Y CB 1.351 39.329 38.460 -0.802 0.000 1.170 10 Y HN 0.255 nan 8.280 nan 0.000 0.447 11 D N 5.117 125.359 120.400 -0.264 0.000 2.522 11 D HA 0.032 4.672 4.640 -0.000 0.000 0.218 11 D C 0.282 176.607 176.300 0.043 0.000 1.149 11 D CA 0.008 53.983 54.000 -0.042 0.000 0.981 11 D CB 0.083 40.833 40.800 -0.082 0.000 1.041 11 D HN 0.753 nan 8.370 nan 0.000 0.518 12 W N 1.585 123.039 121.300 0.258 0.000 2.374 12 W HA -0.126 4.534 4.660 -0.000 0.000 0.288 12 W C 2.498 179.091 176.519 0.122 0.000 1.218 12 W CA 0.251 57.688 57.345 0.153 0.000 1.245 12 W CB 0.017 29.455 29.460 -0.038 0.000 1.126 12 W HN 0.294 nan 8.180 nan 0.000 0.545 13 S N -1.202 114.684 115.700 0.309 0.000 2.402 13 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 13 S C 1.239 175.950 174.600 0.186 0.000 1.021 13 S CA 1.303 59.634 58.200 0.219 0.000 0.974 13 S CB -0.552 62.761 63.200 0.187 0.000 0.800 13 S HN 0.481 nan 8.310 nan 0.000 0.484 14 W N 1.586 122.893 121.300 0.012 0.000 2.443 14 W HA 0.005 4.665 4.660 -0.000 0.000 0.296 14 W C 2.110 178.599 176.519 -0.050 0.000 1.202 14 W CA 1.113 58.419 57.345 -0.065 0.000 1.312 14 W CB -0.392 28.954 29.460 -0.189 0.000 1.120 14 W HN 0.239 nan 8.180 nan 0.000 0.536 15 M N 0.703 120.316 119.600 0.022 0.000 2.065 15 M HA -0.187 4.292 4.480 -0.000 0.000 0.259 15 M C 1.980 178.246 176.300 -0.056 0.000 1.069 15 M CA 2.057 57.285 55.300 -0.121 0.000 1.110 15 M CB -1.217 31.411 32.600 0.046 0.000 1.328 15 M HN 0.121 nan 8.290 nan 0.000 0.405 16 L N -0.762 120.530 121.223 0.115 0.000 2.131 16 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 16 L C 2.456 179.344 176.870 0.031 0.000 1.092 16 L CA 1.203 56.129 54.840 0.143 0.000 0.759 16 L CB -1.556 40.619 42.059 0.193 0.000 0.903 16 L HN 0.581 nan 8.230 nan 0.000 0.435 17 G N -0.407 108.360 108.800 -0.055 0.000 2.408 17 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.217 17 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.217 17 G C 1.479 176.275 174.900 -0.174 0.000 1.150 17 G CA 0.402 45.443 45.100 -0.097 0.000 0.776 17 G HN 0.313 nan 8.290 nan 0.000 0.542 18 F N 1.097 120.732 119.950 -0.524 0.000 2.134 18 F HA 0.088 4.615 4.527 -0.000 0.000 0.299 18 F C 2.283 177.922 175.800 -0.268 0.000 1.097 18 F CA 1.121 58.802 58.000 -0.532 0.000 1.264 18 F CB -0.041 38.360 39.000 -0.998 0.000 1.001 18 F HN 0.039 nan 8.300 nan 0.000 0.479 19 L N -0.427 120.803 121.223 0.012 0.000 2.240 19 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 19 L C 2.696 179.572 176.870 0.011 0.000 1.106 19 L CA 0.767 55.629 54.840 0.038 0.000 0.793 19 L CB -0.990 41.130 42.059 0.101 0.000 0.927 19 L HN 0.215 nan 8.230 nan 0.000 0.446 20 A N 0.328 123.144 122.820 -0.006 0.000 1.898 20 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 20 A C 2.559 180.106 177.584 -0.061 0.000 1.181 20 A CA 1.489 53.523 52.037 -0.005 0.000 0.620 20 A CB -0.639 18.356 19.000 -0.008 0.000 0.819 20 A HN 0.346 nan 8.150 nan 0.000 0.442 21 A N -0.070 122.674 122.820 -0.127 0.000 1.978 21 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 21 A C 2.138 179.628 177.584 -0.158 0.000 1.170 21 A CA 1.658 53.603 52.037 -0.153 0.000 0.636 21 A CB -0.369 18.501 19.000 -0.216 0.000 0.810 21 A HN 0.565 nan 8.150 nan 0.000 0.448 22 R N -0.620 119.766 120.500 -0.189 0.000 2.334 22 R HA 0.381 4.721 4.340 -0.000 0.000 0.216 22 R C 0.641 176.919 176.300 -0.037 0.000 0.905 22 R CA 0.265 56.283 56.100 -0.137 0.000 1.064 22 R CB -0.017 30.158 30.300 -0.208 0.000 1.046 22 R HN 0.408 nan 8.270 nan 0.000 0.508 23 A N 1.386 124.202 122.820 -0.007 0.000 2.540 23 A HA 0.184 4.504 4.320 -0.000 0.000 0.239 23 A C 0.339 177.951 177.584 0.046 0.000 1.061 23 A CA -0.038 52.028 52.037 0.047 0.000 0.758 23 A CB 0.353 19.383 19.000 0.051 0.000 0.991 23 A HN 0.023 nan 8.150 nan 0.000 0.502 24 V N 3.055 123.019 119.914 0.083 0.000 2.509 24 V HA 0.208 4.327 4.120 -0.000 0.000 0.284 24 V C 0.825 176.958 176.094 0.065 0.000 1.047 24 V CA -0.416 61.939 62.300 0.092 0.000 0.952 24 V CB 1.468 33.395 31.823 0.173 0.000 0.988 24 V HN 0.916 nan 8.190 nan 0.000 0.469 25 S N 3.262 118.983 115.700 0.035 0.000 2.525 25 S HA 0.154 4.624 4.470 -0.000 0.000 0.285 25 S C 1.070 175.674 174.600 0.007 0.000 1.283 25 S CA 0.406 58.609 58.200 0.005 0.000 1.072 25 S CB 0.482 63.677 63.200 -0.008 0.000 0.867 25 S HN 1.054 nan 8.310 nan 0.000 0.492 26 S N 0.782 116.461 115.700 -0.034 0.000 2.929 26 S HA -0.157 4.313 4.470 -0.000 0.000 0.271 26 S C 0.983 175.618 174.600 0.059 0.000 1.295 26 S CA 1.009 59.174 58.200 -0.059 0.000 1.277 26 S CB -1.334 61.847 63.200 -0.032 0.000 1.557 26 S HN 0.571 nan 8.310 nan 0.000 0.666 27 V N 0.894 120.884 119.914 0.126 0.000 2.806 27 V HA 0.192 4.312 4.120 -0.000 0.000 0.239 27 V C 0.775 177.027 176.094 0.262 0.000 1.113 27 V CA 1.314 63.754 62.300 0.233 0.000 1.137 27 V CB 0.209 32.178 31.823 0.243 0.000 0.865 27 V HN 0.720 nan 8.190 nan 0.000 0.482 28 E N -0.272 120.024 120.200 0.159 0.000 2.317 28 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 28 E C -1.505 175.111 176.600 0.027 0.000 0.885 28 E CA -0.552 55.891 56.400 0.072 0.000 0.760 28 E CB 2.286 31.993 29.700 0.012 0.000 1.227 28 E HN 0.049 nan 8.360 nan 0.000 0.434 29 T N 1.704 116.246 114.554 -0.020 0.000 2.791 29 T HA 0.365 4.715 4.350 -0.000 0.000 0.288 29 T C -0.686 173.939 174.700 -0.126 0.000 0.999 29 T CA -0.572 61.517 62.100 -0.018 0.000 0.952 29 T CB 1.109 70.055 68.868 0.131 0.000 0.938 29 T HN 0.356 nan 8.240 nan 0.000 0.444 30 V N 2.755 122.615 119.914 -0.089 0.000 2.357 30 V HA 0.830 4.950 4.120 -0.000 0.000 0.284 30 V C 0.307 176.290 176.094 -0.186 0.000 1.018 30 V CA -0.839 61.424 62.300 -0.060 0.000 0.841 30 V CB 0.854 32.729 31.823 0.087 0.000 0.991 30 V HN 1.049 nan 8.190 nan 0.000 0.437 31 A N 2.856 125.437 122.820 -0.399 0.000 2.312 31 A HA 0.693 5.013 4.320 -0.000 0.000 0.310 31 A C 0.463 177.924 177.584 -0.205 0.000 1.139 31 A CA -0.434 51.351 52.037 -0.421 0.000 0.886 31 A CB 0.857 19.306 19.000 -0.919 0.000 1.350 31 A HN 0.750 nan 8.150 nan 0.000 0.479 32 D N -0.316 120.014 120.400 -0.116 0.000 2.234 32 D HA -0.032 4.608 4.640 -0.000 0.000 0.205 32 D C 1.756 178.054 176.300 -0.004 0.000 0.962 32 D CA 1.752 55.740 54.000 -0.021 0.000 0.855 32 D CB 0.146 40.951 40.800 0.009 0.000 0.951 32 D HN 0.470 nan 8.370 nan 0.000 0.500 33 S N -1.187 114.503 115.700 -0.016 0.000 2.523 33 S HA 0.157 4.627 4.470 -0.000 0.000 0.217 33 S C 0.101 174.747 174.600 0.076 0.000 0.996 33 S CA -0.640 57.578 58.200 0.030 0.000 0.921 33 S CB -0.214 63.037 63.200 0.084 0.000 0.829 33 S HN 0.445 nan 8.310 nan 0.000 0.495 34 Y N -1.707 118.589 120.300 -0.008 0.000 2.689 34 Y HA 0.749 5.298 4.550 -0.000 0.000 0.333 34 Y C -1.658 174.325 175.900 0.138 0.000 1.208 34 Y CA -2.162 55.941 58.100 0.005 0.000 1.055 34 Y CB 0.611 39.069 38.460 -0.003 0.000 1.304 34 Y HN 0.023 nan 8.280 nan 0.000 0.455 35 Y N 1.540 121.993 120.300 0.254 0.000 2.406 35 Y HA 0.871 5.421 4.550 -0.000 0.000 0.340 35 Y C -1.334 174.776 175.900 0.351 0.000 0.975 35 Y CA -0.846 57.407 58.100 0.254 0.000 1.056 35 Y CB 1.829 40.508 38.460 0.364 0.000 1.210 35 Y HN 1.092 nan 8.280 nan 0.000 0.448 36 A N 6.446 129.106 122.820 -0.267 0.000 2.515 36 A HA 0.969 5.288 4.320 -0.000 0.000 0.298 36 A C -1.422 175.956 177.584 -0.343 0.000 1.059 36 A CA -0.896 51.044 52.037 -0.162 0.000 0.698 36 A CB 1.780 20.842 19.000 0.102 0.000 1.289 36 A HN 0.945 nan 8.150 nan 0.000 0.404 37 R N -0.295 120.028 120.500 -0.295 0.000 2.712 37 R HA 0.656 4.996 4.340 -0.000 0.000 0.272 37 R C -0.639 175.492 176.300 -0.282 0.000 1.032 37 R CA -0.194 55.791 56.100 -0.193 0.000 0.874 37 R CB 0.744 30.984 30.300 -0.100 0.000 1.256 37 R HN 0.936 nan 8.270 nan 0.000 0.468 38 S N 0.955 116.568 115.700 -0.145 0.000 2.585 38 S HA 0.570 5.040 4.470 -0.000 0.000 0.273 38 S C -0.220 174.372 174.600 -0.013 0.000 1.339 38 S CA -0.653 57.478 58.200 -0.115 0.000 1.028 38 S CB 1.037 64.279 63.200 0.069 0.000 0.906 38 S HN 0.519 nan 8.310 nan 0.000 0.528 39 L N 0.928 122.147 121.223 -0.006 0.000 2.482 39 L HA 0.740 5.079 4.340 -0.000 0.000 0.263 39 L C -1.069 175.841 176.870 0.067 0.000 0.957 39 L CA -0.404 54.458 54.840 0.038 0.000 0.836 39 L CB 1.827 43.894 42.059 0.014 0.000 1.324 39 L HN 1.050 nan 8.230 nan 0.000 0.406 40 A N 4.307 127.183 122.820 0.094 0.000 2.332 40 A HA 0.729 5.049 4.320 -0.000 0.000 0.300 40 A C -1.324 176.328 177.584 0.113 0.000 1.153 40 A CA -0.444 51.660 52.037 0.111 0.000 0.764 40 A CB 1.365 20.437 19.000 0.120 0.000 1.174 40 A HN 0.465 nan 8.150 nan 0.000 0.467 41 V N 3.743 123.738 119.914 0.135 0.000 2.204 41 V HA 0.597 4.717 4.120 -0.000 0.000 0.264 41 V C 1.080 177.284 176.094 0.184 0.000 1.106 41 V CA 0.802 63.184 62.300 0.137 0.000 0.947 41 V CB -0.694 31.198 31.823 0.116 0.000 1.164 41 V HN 1.940 nan 8.190 nan 0.000 0.461 42 G N 3.438 112.311 108.800 0.121 0.000 2.520 42 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.248 42 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.248 42 G C 0.552 175.459 174.900 0.012 0.000 1.161 42 G CA 0.286 45.434 45.100 0.079 0.000 0.946 42 G HN 0.451 nan 8.290 nan 0.000 0.565 43 E N 0.215 120.341 120.200 -0.122 0.000 2.502 43 E HA 0.134 4.484 4.350 -0.000 0.000 0.194 43 E C -0.133 176.293 176.600 -0.291 0.000 1.062 43 E CA 0.207 56.469 56.400 -0.229 0.000 0.867 43 E CB 0.157 29.663 29.700 -0.323 0.000 0.888 43 E HN 0.403 nan 8.360 nan 0.000 0.510 44 Y N 0.877 121.198 120.300 0.034 0.000 2.316 44 Y HA 0.313 4.863 4.550 -0.000 0.000 0.331 44 Y C 0.601 176.525 175.900 0.040 0.000 1.083 44 Y CA -0.148 57.973 58.100 0.035 0.000 1.206 44 Y CB 0.814 39.290 38.460 0.027 0.000 1.195 44 Y HN -0.258 nan 8.280 nan 0.000 0.497 45 R N 1.170 121.779 120.500 0.181 0.000 2.808 45 R HA 0.829 5.169 4.340 -0.000 0.000 0.272 45 R C -0.390 175.978 176.300 0.114 0.000 0.995 45 R CA -0.879 55.297 56.100 0.126 0.000 0.917 45 R CB 2.570 32.932 30.300 0.104 0.000 1.217 45 R HN 0.894 nan 8.270 nan 0.000 0.471 46 G N 0.052 108.887 108.800 0.058 0.000 2.336 46 G HA2 0.294 4.253 3.960 -0.000 0.000 0.286 46 G HA3 0.294 4.253 3.960 -0.000 0.000 0.286 46 G C -1.925 172.874 174.900 -0.167 0.000 1.269 46 G CA -0.610 44.489 45.100 -0.001 0.000 0.873 46 G HN 0.336 nan 8.290 nan 0.000 0.494 47 V N 0.190 119.903 119.914 -0.335 0.000 2.495 47 V HA 0.671 4.791 4.120 -0.000 0.000 0.298 47 V C -0.080 175.826 176.094 -0.314 0.000 1.031 47 V CA -0.659 61.338 62.300 -0.504 0.000 0.871 47 V CB 1.398 32.656 31.823 -0.941 0.000 0.988 47 V HN 0.688 nan 8.190 nan 0.000 0.432 48 V N 3.485 123.265 119.914 -0.224 0.000 2.547 48 V HA 0.632 4.752 4.120 -0.000 0.000 0.299 48 V C 0.092 176.152 176.094 -0.057 0.000 1.040 48 V CA -0.299 61.947 62.300 -0.090 0.000 0.913 48 V CB 2.198 34.023 31.823 0.004 0.000 0.992 48 V HN 0.957 nan 8.190 nan 0.000 0.449 49 T N 3.448 117.999 114.554 -0.005 0.000 2.841 49 T HA 0.703 5.052 4.350 -0.000 0.000 0.285 49 T C -0.314 174.451 174.700 0.109 0.000 0.991 49 T CA -0.338 61.788 62.100 0.044 0.000 0.966 49 T CB 1.598 70.436 68.868 -0.050 0.000 0.962 49 T HN 0.928 nan 8.240 nan 0.000 0.438 50 A N 3.758 126.697 122.820 0.199 0.000 2.303 50 A HA 0.829 5.149 4.320 -0.000 0.000 0.320 50 A C -0.427 177.159 177.584 0.004 0.000 1.192 50 A CA -0.712 51.378 52.037 0.089 0.000 0.821 50 A CB 0.225 19.275 19.000 0.084 0.000 1.188 50 A HN 0.888 nan 8.150 nan 0.000 0.492 51 I N 5.010 125.542 120.570 -0.064 0.000 2.466 51 I HA 0.289 4.459 4.170 -0.000 0.000 0.279 51 I C -2.293 173.668 176.117 -0.259 0.000 1.033 51 I CA -2.011 59.227 61.300 -0.104 0.000 1.123 51 I CB 2.108 40.099 38.000 -0.015 0.000 1.237 51 I HN 0.471 nan 8.210 nan 0.000 0.460 52 P HA 0.029 nan 4.420 nan 0.000 0.272 52 P C -0.834 176.305 177.300 -0.268 0.000 1.230 52 P CA 0.032 62.704 63.100 -0.713 0.000 0.788 52 P CB 1.370 31.862 31.700 -2.014 0.000 0.949 53 D N 2.567 122.966 120.400 -0.002 0.000 2.400 53 D HA 0.096 4.736 4.640 -0.000 0.000 0.272 53 D C 1.399 177.759 176.300 0.100 0.000 1.220 53 D CA -0.481 53.508 54.000 -0.017 0.000 0.897 53 D CB 0.331 41.070 40.800 -0.101 0.000 1.134 53 D HN -0.021 nan 8.370 nan 0.000 0.507 54 I N 1.579 122.292 120.570 0.237 0.000 2.145 54 I HA -0.317 3.853 4.170 -0.000 0.000 0.244 54 I C 2.432 178.671 176.117 0.203 0.000 1.075 54 I CA 1.371 62.922 61.300 0.419 0.000 1.332 54 I CB -1.636 36.559 38.000 0.325 0.000 1.033 54 I HN 0.318 nan 8.210 nan 0.000 0.410 55 A N 1.032 123.894 122.820 0.070 0.000 1.865 55 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 55 A C 2.590 180.126 177.584 -0.080 0.000 1.191 55 A CA 2.809 54.857 52.037 0.018 0.000 0.623 55 A CB -1.028 17.968 19.000 -0.006 0.000 0.826 55 A HN 0.479 nan 8.150 nan 0.000 0.444 56 R N -0.213 120.147 120.500 -0.233 0.000 2.320 56 R HA 0.203 4.543 4.340 -0.000 0.000 0.211 56 R C 0.695 176.370 176.300 -1.041 0.000 0.931 56 R CA 1.241 57.039 56.100 -0.504 0.000 1.071 56 R CB -1.982 28.090 30.300 -0.380 0.000 1.025 56 R HN 1.366 nan 8.270 nan 0.000 0.495 57 H N -3.110 115.576 119.070 -0.640 0.000 2.594 57 H HA -0.148 4.408 4.556 -0.000 0.000 0.316 57 H C -0.626 173.739 175.328 -1.604 0.000 1.107 57 H CA 0.785 55.895 56.048 -1.564 0.000 1.133 57 H CB -2.926 26.188 29.762 -1.080 0.000 1.459 57 H HN 0.311 nan 8.280 nan 0.000 0.411 58 T N 0.936 114.863 114.554 -1.046 0.000 2.841 58 T HA 0.506 4.856 4.350 -0.000 0.000 0.283 58 T C -0.228 174.505 174.700 0.056 0.000 1.000 58 T CA -0.838 61.042 62.100 -0.367 0.000 0.977 58 T CB 1.842 70.554 68.868 -0.260 0.000 0.979 58 T HN 0.317 nan 8.240 nan 0.000 0.446 59 L N 3.986 125.347 121.223 0.230 0.000 2.265 59 L HA 0.390 4.730 4.340 -0.000 0.000 0.289 59 L C -0.204 176.734 176.870 0.114 0.000 1.033 59 L CA -0.438 54.509 54.840 0.178 0.000 0.814 59 L CB 0.545 42.715 42.059 0.185 0.000 1.203 59 L HN 0.667 nan 8.230 nan 0.000 0.423 60 H N 6.441 125.493 119.070 -0.030 0.000 2.604 60 H HA 0.330 4.886 4.556 -0.000 0.000 0.306 60 H C -1.054 174.283 175.328 0.014 0.000 1.075 60 H CA -0.540 55.502 56.048 -0.010 0.000 1.357 60 H CB 0.999 30.733 29.762 -0.047 0.000 1.426 60 H HN 0.422 nan 8.280 nan 0.000 0.470 61 I N 5.251 125.702 120.570 -0.199 0.000 2.378 61 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 61 I C -0.062 175.985 176.117 -0.118 0.000 0.992 61 I CA -0.752 60.507 61.300 -0.068 0.000 1.154 61 I CB 1.279 39.295 38.000 0.027 0.000 1.315 61 I HN 0.562 nan 8.210 nan 0.000 0.448 62 N N 7.004 125.680 118.700 -0.040 0.000 2.361 62 N HA 0.655 5.394 4.740 -0.000 0.000 0.302 62 N C -0.867 174.647 175.510 0.006 0.000 1.074 62 N CA -0.443 52.599 53.050 -0.013 0.000 0.850 62 N CB 2.749 41.240 38.487 0.007 0.000 1.228 62 N HN 0.424 nan 8.380 nan 0.000 0.491 63 L N 0.810 122.056 121.223 0.037 0.000 2.386 63 L HA 0.428 4.768 4.340 -0.000 0.000 0.271 63 L C 0.666 177.543 176.870 0.012 0.000 0.993 63 L CA -0.874 53.974 54.840 0.013 0.000 0.819 63 L CB 1.902 43.991 42.059 0.051 0.000 1.294 63 L HN 0.538 nan 8.230 nan 0.000 0.414 64 S N 1.275 116.959 115.700 -0.028 0.000 2.600 64 S HA 0.339 4.809 4.470 -0.000 0.000 0.265 64 S C 1.272 175.926 174.600 0.090 0.000 1.325 64 S CA -0.013 58.215 58.200 0.046 0.000 1.002 64 S CB 1.534 64.747 63.200 0.021 0.000 0.921 64 S HN 0.737 nan 8.310 nan 0.000 0.554 65 A N 1.964 124.862 122.820 0.130 0.000 1.927 65 A HA 0.012 4.332 4.320 -0.000 0.000 0.220 65 A C 2.262 179.909 177.584 0.106 0.000 1.185 65 A CA 2.023 54.123 52.037 0.105 0.000 0.639 65 A CB -1.958 17.104 19.000 0.104 0.000 0.820 65 A HN 1.292 nan 8.150 nan 0.000 0.451 66 G N -0.859 108.024 108.800 0.138 0.000 2.479 66 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.220 66 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.220 66 G C 1.344 176.339 174.900 0.158 0.000 1.115 66 G CA 1.088 46.288 45.100 0.166 0.000 0.757 66 G HN 0.482 nan 8.290 nan 0.000 0.560 67 L N -0.607 120.661 121.223 0.075 0.000 2.590 67 L HA 0.219 4.559 4.340 -0.000 0.000 0.227 67 L C 2.384 179.214 176.870 -0.068 0.000 1.099 67 L CA 0.005 54.850 54.840 0.008 0.000 0.872 67 L CB 0.024 42.082 42.059 -0.000 0.000 1.088 67 L HN 0.199 nan 8.230 nan 0.000 0.479 68 E N 0.852 121.037 120.200 -0.025 0.000 2.130 68 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 68 E C -0.622 175.914 176.600 -0.108 0.000 0.998 68 E CA 1.322 57.710 56.400 -0.021 0.000 0.806 68 E CB -0.744 28.974 29.700 0.031 0.000 0.738 68 E HN 0.465 nan 8.360 nan 0.000 0.459 69 P HA -0.135 nan 4.420 nan 0.000 0.215 69 P C 0.900 177.983 177.300 -0.363 0.000 1.153 69 P CA 1.184 64.073 63.100 -0.352 0.000 0.853 69 P CB 0.069 31.340 31.700 -0.715 0.000 0.788 70 V N -4.532 115.136 119.914 -0.410 0.000 2.955 70 V HA 0.600 4.720 4.120 -0.000 0.000 0.379 70 V C 1.512 177.498 176.094 -0.181 0.000 1.288 70 V CA -0.033 62.109 62.300 -0.262 0.000 1.358 70 V CB -0.792 30.892 31.823 -0.232 0.000 1.406 70 V HN -0.032 nan 8.190 nan 0.000 0.569 71 A N 1.789 124.497 122.820 -0.187 0.000 1.884 71 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 71 A C 2.473 179.876 177.584 -0.302 0.000 1.197 71 A CA 2.761 54.638 52.037 -0.267 0.000 0.637 71 A CB -0.890 17.946 19.000 -0.273 0.000 0.827 71 A HN 1.222 nan 8.150 nan 0.000 0.450 72 A N -0.839 121.855 122.820 -0.210 0.000 1.883 72 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 72 A C 1.967 179.484 177.584 -0.113 0.000 1.186 72 A CA 2.060 54.002 52.037 -0.158 0.000 0.624 72 A CB -0.617 18.330 19.000 -0.089 0.000 0.822 72 A HN 0.610 nan 8.150 nan 0.000 0.444 73 E N -0.900 119.248 120.200 -0.087 0.000 2.118 73 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 73 E C 1.965 178.535 176.600 -0.051 0.000 0.992 73 E CA 1.586 57.957 56.400 -0.049 0.000 0.804 73 E CB -0.358 29.324 29.700 -0.029 0.000 0.741 73 E HN 0.659 nan 8.360 nan 0.000 0.458 74 C N -0.153 119.097 119.300 -0.083 0.000 2.446 74 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 74 C C 2.445 177.397 174.990 -0.064 0.000 1.275 74 C CA 0.402 59.378 59.018 -0.070 0.000 1.727 74 C CB -0.891 26.789 27.740 -0.100 0.000 2.010 74 C HN 0.449 nan 8.230 nan 0.000 0.486 75 L N 1.023 122.175 121.223 -0.119 0.000 2.093 75 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 75 L C 2.900 179.766 176.870 -0.006 0.000 1.085 75 L CA 1.531 56.326 54.840 -0.074 0.000 0.755 75 L CB -0.870 41.109 42.059 -0.133 0.000 0.904 75 L HN 0.319 nan 8.230 nan 0.000 0.435 76 A N 0.290 123.099 122.820 -0.019 0.000 1.940 76 A HA -0.222 4.097 4.320 -0.000 0.000 0.219 76 A C 2.342 179.934 177.584 0.013 0.000 1.176 76 A CA 1.691 53.730 52.037 0.004 0.000 0.631 76 A CB -0.328 18.669 19.000 -0.005 0.000 0.814 76 A HN 0.326 nan 8.150 nan 0.000 0.446 77 K N -1.164 119.239 120.400 0.005 0.000 2.057 77 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 77 K C 1.989 178.590 176.600 0.001 0.000 1.050 77 K CA 1.381 57.667 56.287 -0.001 0.000 0.935 77 K CB -0.220 32.280 32.500 0.001 0.000 0.715 77 K HN 0.339 nan 8.250 nan 0.000 0.439 78 M N 0.770 120.407 119.600 0.062 0.000 2.229 78 M HA -0.096 4.384 4.480 -0.000 0.000 0.264 78 M C 2.318 178.752 176.300 0.224 0.000 1.063 78 M CA 1.542 56.943 55.300 0.168 0.000 1.114 78 M CB -0.921 31.850 32.600 0.284 0.000 1.387 78 M HN 0.122 nan 8.290 nan 0.000 0.420 79 S N -0.246 115.547 115.700 0.154 0.000 2.428 79 S HA -0.029 4.441 4.470 -0.000 0.000 0.230 79 S C 1.939 176.594 174.600 0.092 0.000 1.014 79 S CA 0.515 58.814 58.200 0.165 0.000 0.957 79 S CB -0.312 62.964 63.200 0.126 0.000 0.784 79 S HN 0.477 nan 8.310 nan 0.000 0.499 80 R N -0.154 120.357 120.500 0.018 0.000 2.246 80 R HA 0.282 4.622 4.340 -0.000 0.000 0.199 80 R C 2.018 178.244 176.300 -0.123 0.000 0.984 80 R CA 0.481 56.559 56.100 -0.037 0.000 1.015 80 R CB -0.323 29.952 30.300 -0.042 0.000 0.930 80 R HN 0.369 nan 8.270 nan 0.000 0.475 81 L N -0.201 120.901 121.223 -0.203 0.000 2.034 81 L HA 0.034 4.374 4.340 -0.000 0.000 0.203 81 L C 1.184 177.770 176.870 -0.473 0.000 1.074 81 L CA 1.808 56.375 54.840 -0.455 0.000 0.748 81 L CB -0.262 41.329 42.059 -0.781 0.000 0.905 81 L HN -0.056 nan 8.230 nan 0.000 0.439 82 F N 0.415 120.345 119.950 -0.034 0.000 2.773 82 F HA 0.169 4.696 4.527 -0.000 0.000 0.304 82 F C 0.141 175.963 175.800 0.037 0.000 1.129 82 F CA -0.666 57.336 58.000 0.003 0.000 1.378 82 F CB -1.084 37.977 39.000 0.102 0.000 1.095 82 F HN 0.076 nan 8.300 nan 0.000 0.565 83 D N 1.186 121.651 120.400 0.109 0.000 2.971 83 D HA -0.222 4.418 4.640 -0.000 0.000 0.212 83 D C 0.904 177.298 176.300 0.157 0.000 1.243 83 D CA 0.609 54.657 54.000 0.080 0.000 0.781 83 D CB -1.089 39.702 40.800 -0.016 0.000 0.894 83 D HN 0.326 nan 8.370 nan 0.000 0.392 84 L N 0.300 121.653 121.223 0.217 0.000 2.552 84 L HA -0.114 4.226 4.340 -0.000 0.000 0.227 84 L C 2.421 179.410 176.870 0.199 0.000 1.146 84 L CA 0.477 55.481 54.840 0.273 0.000 0.858 84 L CB -0.294 41.950 42.059 0.309 0.000 0.969 84 L HN 0.234 nan 8.230 nan 0.000 0.451 85 Q N -0.130 119.750 119.800 0.132 0.000 2.245 85 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 85 Q C 1.229 177.266 176.000 0.061 0.000 0.955 85 Q CA 0.478 56.337 55.803 0.095 0.000 0.870 85 Q CB -1.000 27.783 28.738 0.076 0.000 0.945 85 Q HN 0.350 nan 8.270 nan 0.000 0.461 86 C N 2.792 122.117 119.300 0.042 0.000 2.523 86 C HA 0.069 4.529 4.460 -0.000 0.000 0.406 86 C C 0.188 175.128 174.990 -0.082 0.000 1.449 86 C CA -0.143 58.845 59.018 -0.050 0.000 1.588 86 C CB -1.187 26.506 27.740 -0.080 0.000 2.514 86 C HN 0.602 nan 8.230 nan 0.000 0.606 87 N N 7.774 126.379 118.700 -0.157 0.000 2.678 87 N HA 0.233 4.973 4.740 -0.000 0.000 0.231 87 N C -1.109 174.258 175.510 -0.238 0.000 1.038 87 N CA -1.550 51.419 53.050 -0.136 0.000 0.932 87 N CB 1.365 39.795 38.487 -0.095 0.000 1.176 87 N HN 0.560 nan 8.380 nan 0.000 0.511 88 P HA -0.231 nan 4.420 nan 0.000 0.216 88 P C 0.991 178.153 177.300 -0.230 0.000 1.154 88 P CA 1.382 64.323 63.100 -0.265 0.000 0.865 88 P CB 0.516 32.107 31.700 -0.182 0.000 0.789 89 Q N -0.539 119.171 119.800 -0.150 0.000 2.133 89 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 89 Q C 2.456 178.381 176.000 -0.124 0.000 0.991 89 Q CA 1.482 57.218 55.803 -0.112 0.000 0.867 89 Q CB -0.552 28.144 28.738 -0.070 0.000 0.911 89 Q HN 0.336 nan 8.270 nan 0.000 0.417 90 I N -0.494 119.986 120.570 -0.151 0.000 2.193 90 I HA -0.237 3.932 4.170 -0.000 0.000 0.240 90 I C 2.231 178.214 176.117 -0.225 0.000 1.084 90 I CA 0.762 61.989 61.300 -0.123 0.000 1.365 90 I CB -0.337 37.615 38.000 -0.080 0.000 1.064 90 I HN 0.040 nan 8.210 nan 0.000 0.410 91 V N 1.565 121.158 119.914 -0.536 0.000 2.287 91 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 91 V C 2.118 177.980 176.094 -0.387 0.000 1.053 91 V CA 2.028 63.854 62.300 -0.789 0.000 1.027 91 V CB -0.883 30.247 31.823 -1.155 0.000 0.646 91 V HN 0.470 nan 8.190 nan 0.000 0.447 92 N N 0.852 119.370 118.700 -0.304 0.000 2.309 92 N HA -0.079 4.661 4.740 -0.000 0.000 0.182 92 N C 1.719 177.166 175.510 -0.105 0.000 1.018 92 N CA 1.413 54.343 53.050 -0.200 0.000 0.876 92 N CB -0.388 37.990 38.487 -0.182 0.000 0.972 92 N HN 0.554 nan 8.380 nan 0.000 0.434 93 G N -0.658 108.095 108.800 -0.078 0.000 3.124 93 G HA2 0.275 4.235 3.960 -0.000 0.000 0.212 93 G HA3 0.275 4.235 3.960 -0.000 0.000 0.212 93 G C 0.982 175.907 174.900 0.042 0.000 1.181 93 G CA 0.617 45.707 45.100 -0.016 0.000 0.803 93 G HN 0.392 nan 8.290 nan 0.000 0.529 94 A N -0.643 122.219 122.820 0.069 0.000 2.263 94 A HA 0.399 4.719 4.320 -0.000 0.000 0.200 94 A C 1.704 179.405 177.584 0.194 0.000 1.428 94 A CA -0.124 52.018 52.037 0.174 0.000 1.050 94 A CB 0.185 19.413 19.000 0.380 0.000 1.226 94 A HN 0.211 nan 8.150 nan 0.000 0.501 95 L N 0.009 121.299 121.223 0.112 0.000 2.558 95 L HA 0.270 4.610 4.340 -0.000 0.000 0.225 95 L C 1.706 178.635 176.870 0.099 0.000 1.128 95 L CA 0.527 55.438 54.840 0.118 0.000 0.868 95 L CB -0.523 41.482 42.059 -0.090 0.000 1.006 95 L HN 0.612 nan 8.230 nan 0.000 0.454 96 G N 0.756 109.591 108.800 0.058 0.000 2.566 96 G HA2 -0.487 3.473 3.960 -0.000 0.000 0.280 96 G HA3 -0.487 3.473 3.960 -0.000 0.000 0.280 96 G C 0.918 175.823 174.900 0.008 0.000 1.225 96 G CA 0.754 45.883 45.100 0.049 0.000 0.966 96 G HN 0.297 nan 8.290 nan 0.000 0.560 97 R N -0.861 119.665 120.500 0.042 0.000 2.280 97 R HA 0.449 4.789 4.340 -0.000 0.000 0.207 97 R C 2.655 178.960 176.300 0.007 0.000 1.043 97 R CA 2.132 58.247 56.100 0.024 0.000 1.006 97 R CB -0.693 29.643 30.300 0.059 0.000 0.885 97 R HN 1.389 nan 8.270 nan 0.000 0.467 98 L N 0.071 121.305 121.223 0.019 0.000 2.079 98 L HA 0.052 4.392 4.340 -0.000 0.000 0.210 98 L C 2.237 178.882 176.870 -0.374 0.000 1.081 98 L CA 2.339 57.142 54.840 -0.063 0.000 0.752 98 L CB -0.527 41.499 42.059 -0.056 0.000 0.896 98 L HN 0.336 nan 8.230 nan 0.000 0.433 99 G N -2.526 105.942 108.800 -0.553 0.000 3.126 99 G HA2 0.222 4.182 3.960 -0.000 0.000 0.224 99 G HA3 0.222 4.182 3.960 -0.000 0.000 0.224 99 G C 1.464 176.140 174.900 -0.374 0.000 1.142 99 G CA 0.395 44.907 45.100 -0.980 0.000 0.759 99 G HN 0.555 nan 8.290 nan 0.000 0.550 100 A N 1.342 124.044 122.820 -0.197 0.000 1.948 100 A HA 0.116 4.436 4.320 -0.000 0.000 0.220 100 A C 2.735 180.286 177.584 -0.056 0.000 1.177 100 A CA 2.321 54.302 52.037 -0.094 0.000 0.636 100 A CB -0.597 18.376 19.000 -0.045 0.000 0.815 100 A HN 0.716 nan 8.150 nan 0.000 0.449 101 A N -0.890 121.909 122.820 -0.034 0.000 1.902 101 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 101 A C 1.597 179.178 177.584 -0.005 0.000 1.181 101 A CA 1.043 53.083 52.037 0.005 0.000 0.623 101 A CB -0.098 18.927 19.000 0.041 0.000 0.818 101 A HN 0.443 nan 8.150 nan 0.000 0.443 102 R N -0.431 120.067 120.500 -0.003 0.000 2.494 102 R HA 0.209 4.549 4.340 -0.000 0.000 0.284 102 R C -2.285 173.992 176.300 -0.039 0.000 1.525 102 R CA -1.497 54.568 56.100 -0.059 0.000 1.460 102 R CB 1.260 31.435 30.300 -0.209 0.000 1.134 102 R HN 0.340 nan 8.270 nan 0.000 0.592 103 P HA -0.097 nan 4.420 nan 0.000 0.219 103 P C 1.024 178.221 177.300 -0.173 0.000 1.150 103 P CA 1.080 64.115 63.100 -0.109 0.000 0.814 103 P CB 0.363 32.012 31.700 -0.085 0.000 0.787 104 G N 0.645 109.330 108.800 -0.191 0.000 3.279 104 G HA2 0.074 4.034 3.960 -0.000 0.000 0.230 104 G HA3 0.074 4.034 3.960 -0.000 0.000 0.230 104 G C 0.444 175.052 174.900 -0.486 0.000 1.230 104 G CA -0.217 44.710 45.100 -0.289 0.000 0.891 104 G HN 0.163 nan 8.290 nan 0.000 0.518 105 L N 1.608 122.545 121.223 -0.477 0.000 2.410 105 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 105 L C -0.212 176.338 176.870 -0.533 0.000 1.144 105 L CA 0.313 54.739 54.840 -0.690 0.000 0.863 105 L CB 0.469 41.993 42.059 -0.892 0.000 1.140 105 L HN 0.106 nan 8.230 nan 0.000 0.463 106 R N 3.788 123.988 120.500 -0.500 0.000 2.902 106 R HA 0.459 4.799 4.340 -0.000 0.000 0.258 106 R C -1.016 175.151 176.300 -0.222 0.000 1.071 106 R CA -1.187 54.726 56.100 -0.312 0.000 1.024 106 R CB 1.389 31.377 30.300 -0.520 0.000 1.184 106 R HN 0.457 nan 8.270 nan 0.000 0.492 107 L N 3.783 124.849 121.223 -0.261 0.000 2.261 107 L HA 0.362 4.702 4.340 -0.000 0.000 0.289 107 L C -2.265 174.416 176.870 -0.316 0.000 1.059 107 L CA -1.712 52.896 54.840 -0.387 0.000 0.816 107 L CB 0.809 42.543 42.059 -0.543 0.000 1.191 107 L HN 0.298 nan 8.230 nan 0.000 0.431 108 P HA 0.237 nan 4.420 nan 0.000 0.270 108 P C 0.038 177.144 177.300 -0.322 0.000 1.242 108 P CA -0.119 62.738 63.100 -0.405 0.000 0.768 108 P CB 0.937 32.225 31.700 -0.686 0.000 0.820 109 G N 2.414 111.038 108.800 -0.293 0.000 2.975 109 G HA2 0.507 4.467 3.960 -0.000 0.000 0.159 109 G HA3 0.507 4.467 3.960 -0.000 0.000 0.159 109 G C -0.376 174.364 174.900 -0.266 0.000 1.525 109 G CA -0.105 44.835 45.100 -0.266 0.000 1.075 109 G HN 0.704 nan 8.290 nan 0.000 0.574 110 C N -3.683 115.471 119.300 -0.242 0.000 3.323 110 C HA 0.711 5.171 4.460 -0.000 0.000 0.324 110 C C 0.917 175.801 174.990 -0.175 0.000 1.428 110 C CA -0.412 58.474 59.018 -0.220 0.000 1.368 110 C CB 1.221 28.825 27.740 -0.226 0.000 1.731 110 C HN 0.509 nan 8.230 nan 0.000 0.455 111 V N 0.896 120.724 119.914 -0.143 0.000 3.565 111 V HA 0.254 4.374 4.120 -0.000 0.000 0.260 111 V C -0.028 176.039 176.094 -0.046 0.000 1.231 111 V CA 2.053 64.302 62.300 -0.085 0.000 1.100 111 V CB -0.109 31.683 31.823 -0.051 0.000 0.807 111 V HN 1.011 nan 8.190 nan 0.000 0.454 112 D N -2.004 118.359 120.400 -0.062 0.000 2.804 112 D HA 0.413 5.053 4.640 -0.000 0.000 0.209 112 D C 0.557 176.863 176.300 0.010 0.000 1.314 112 D CA 0.278 54.281 54.000 0.005 0.000 0.894 112 D CB 1.508 42.331 40.800 0.039 0.000 1.615 112 D HN -0.002 nan 8.370 nan 0.000 0.571 113 A N 3.119 125.998 122.820 0.099 0.000 1.940 113 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 113 A C 1.805 179.578 177.584 0.316 0.000 1.176 113 A CA 1.406 53.559 52.037 0.194 0.000 0.631 113 A CB -0.790 18.406 19.000 0.327 0.000 0.814 113 A HN 0.638 nan 8.150 nan 0.000 0.446 114 F N 0.767 120.808 119.950 0.152 0.000 2.186 114 F HA -0.072 4.455 4.527 -0.000 0.000 0.299 114 F C 2.055 177.911 175.800 0.093 0.000 1.090 114 F CA 1.830 59.907 58.000 0.129 0.000 1.307 114 F CB -0.350 38.718 39.000 0.113 0.000 1.019 114 F HN 0.425 nan 8.300 nan 0.000 0.489 115 E N -0.288 119.727 120.200 -0.309 0.000 2.110 115 E HA -0.300 4.050 4.350 -0.000 0.000 0.193 115 E C 2.137 178.432 176.600 -0.507 0.000 0.988 115 E CA 1.228 57.223 56.400 -0.675 0.000 0.804 115 E CB -0.196 28.998 29.700 -0.845 0.000 0.745 115 E HN 0.433 nan 8.360 nan 0.000 0.458 116 Q N 0.110 119.762 119.800 -0.247 0.000 2.119 116 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 116 Q C 1.921 177.931 176.000 0.017 0.000 0.972 116 Q CA 1.870 57.594 55.803 -0.131 0.000 0.847 116 Q CB -0.730 27.917 28.738 -0.152 0.000 0.903 116 Q HN 0.337 nan 8.270 nan 0.000 0.433 117 G N -0.374 108.470 108.800 0.074 0.000 2.418 117 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.217 117 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.217 117 G C 1.468 176.311 174.900 -0.094 0.000 1.158 117 G CA 0.996 46.043 45.100 -0.088 0.000 0.771 117 G HN 0.292 nan 8.290 nan 0.000 0.545 118 V N 0.939 120.732 119.914 -0.203 0.000 2.231 118 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 118 V C 2.957 179.076 176.094 0.043 0.000 1.054 118 V CA 2.425 64.671 62.300 -0.091 0.000 1.015 118 V CB -0.570 31.225 31.823 -0.047 0.000 0.638 118 V HN 0.340 nan 8.190 nan 0.000 0.444 119 R N -0.062 120.466 120.500 0.046 0.000 2.105 119 R HA -0.167 4.172 4.340 -0.000 0.000 0.239 119 R C 2.396 178.807 176.300 0.184 0.000 1.135 119 R CA 1.521 57.683 56.100 0.104 0.000 0.967 119 R CB -0.652 29.674 30.300 0.045 0.000 0.861 119 R HN 0.572 nan 8.270 nan 0.000 0.442 120 A N 1.071 124.005 122.820 0.189 0.000 1.933 120 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 120 A C 2.132 179.940 177.584 0.374 0.000 1.175 120 A CA 1.184 53.429 52.037 0.347 0.000 0.628 120 A CB -0.416 18.716 19.000 0.219 0.000 0.814 120 A HN 0.183 nan 8.150 nan 0.000 0.444 121 I N -0.346 120.351 120.570 0.212 0.000 2.163 121 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 121 I C 1.979 178.182 176.117 0.145 0.000 1.081 121 I CA 1.145 62.550 61.300 0.176 0.000 1.353 121 I CB -0.337 37.726 38.000 0.105 0.000 1.054 121 I HN 0.246 nan 8.210 nan 0.000 0.407 122 L N 0.580 121.874 121.223 0.118 0.000 2.633 122 L HA -0.054 4.286 4.340 -0.000 0.000 0.235 122 L C 2.237 179.148 176.870 0.067 0.000 1.163 122 L CA 0.671 55.557 54.840 0.077 0.000 0.859 122 L CB -0.811 41.293 42.059 0.075 0.000 0.973 122 L HN 0.307 nan 8.230 nan 0.000 0.451 123 G N -1.176 107.708 108.800 0.140 0.000 2.744 123 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.211 123 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.211 123 G C 0.678 175.518 174.900 -0.099 0.000 1.146 123 G CA -0.344 44.823 45.100 0.112 0.000 0.787 123 G HN 0.313 nan 8.290 nan 0.000 0.534 124 Q N -0.508 119.217 119.800 -0.124 0.000 2.386 124 Q HA 0.295 4.635 4.340 -0.000 0.000 0.282 124 Q C 1.015 176.807 176.000 -0.346 0.000 1.050 124 Q CA 0.063 55.631 55.803 -0.392 0.000 0.918 124 Q CB 1.120 29.756 28.738 -0.171 0.000 1.266 124 Q HN 0.155 nan 8.270 nan 0.000 0.423 125 L N 1.509 122.464 121.223 -0.447 0.000 3.415 125 L HA -0.369 3.971 4.340 -0.000 0.000 0.185 125 L C 0.406 177.074 176.870 -0.336 0.000 4.448 125 L CA 2.417 57.044 54.840 -0.355 0.000 0.483 125 L CB -1.786 40.130 42.059 -0.238 0.000 3.552 125 L HN 0.640 nan 8.230 nan 0.000 0.712 126 V N -0.213 119.551 119.914 -0.249 0.000 3.432 126 V HA 0.473 4.592 4.120 -0.000 0.000 0.304 126 V C 1.045 177.003 176.094 -0.228 0.000 1.107 126 V CA -0.149 62.023 62.300 -0.212 0.000 1.153 126 V CB 0.760 32.498 31.823 -0.142 0.000 1.072 126 V HN 1.010 nan 8.190 nan 0.000 0.485 127 S N 1.434 117.017 115.700 -0.195 0.000 2.600 127 S HA 0.270 4.739 4.470 -0.000 0.000 0.265 127 S C 1.002 175.510 174.600 -0.153 0.000 1.325 127 S CA -0.087 58.003 58.200 -0.184 0.000 1.002 127 S CB 1.179 64.288 63.200 -0.151 0.000 0.921 127 S HN 1.025 nan 8.310 nan 0.000 0.554 128 V N 1.774 121.591 119.914 -0.162 0.000 2.324 128 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 128 V C 2.982 179.007 176.094 -0.116 0.000 1.060 128 V CA 2.407 64.616 62.300 -0.153 0.000 1.042 128 V CB -1.999 29.709 31.823 -0.192 0.000 0.650 128 V HN 1.021 nan 8.190 nan 0.000 0.450 129 A N -0.489 122.268 122.820 -0.106 0.000 1.933 129 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 129 A C 2.160 179.704 177.584 -0.066 0.000 1.175 129 A CA 2.373 54.361 52.037 -0.080 0.000 0.628 129 A CB -0.509 18.447 19.000 -0.073 0.000 0.814 129 A HN 0.495 nan 8.150 nan 0.000 0.444 130 M N 0.158 119.713 119.600 -0.075 0.000 2.200 130 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 130 M C 2.066 178.336 176.300 -0.050 0.000 1.066 130 M CA 1.560 56.821 55.300 -0.064 0.000 1.127 130 M CB -0.668 31.884 32.600 -0.079 0.000 1.379 130 M HN 0.327 nan 8.290 nan 0.000 0.420 131 A N -0.207 122.579 122.820 -0.056 0.000 1.969 131 A HA 0.120 4.440 4.320 -0.000 0.000 0.218 131 A C 2.346 179.928 177.584 -0.004 0.000 1.169 131 A CA 1.786 53.807 52.037 -0.027 0.000 0.635 131 A CB -1.303 17.680 19.000 -0.028 0.000 0.810 131 A HN 0.629 nan 8.150 nan 0.000 0.445 132 A N -0.413 122.395 122.820 -0.021 0.000 1.930 132 A HA 0.095 4.415 4.320 -0.000 0.000 0.217 132 A C 2.366 179.951 177.584 0.002 0.000 1.175 132 A CA 2.498 54.532 52.037 -0.006 0.000 0.627 132 A CB -0.792 18.191 19.000 -0.028 0.000 0.815 132 A HN 0.649 nan 8.150 nan 0.000 0.443 133 K N -0.496 119.896 120.400 -0.012 0.000 2.025 133 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 133 K C 1.853 178.454 176.600 0.001 0.000 1.049 133 K CA 1.619 57.900 56.287 -0.010 0.000 0.933 133 K CB -1.206 31.282 32.500 -0.020 0.000 0.714 133 K HN 0.287 nan 8.250 nan 0.000 0.438 134 L N 1.589 122.813 121.223 0.002 0.000 2.013 134 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 134 L C 2.837 179.724 176.870 0.028 0.000 1.073 134 L CA 2.529 57.377 54.840 0.013 0.000 0.753 134 L CB -0.960 41.107 42.059 0.013 0.000 0.890 134 L HN 0.483 nan 8.230 nan 0.000 0.432 135 T N -0.671 113.911 114.554 0.045 0.000 2.746 135 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 135 T C 1.968 176.693 174.700 0.041 0.000 1.039 135 T CA 1.286 63.430 62.100 0.074 0.000 1.142 135 T CB -0.444 68.509 68.868 0.141 0.000 0.866 135 T HN 0.443 nan 8.240 nan 0.000 0.444 136 A N 1.863 124.704 122.820 0.035 0.000 1.858 136 A HA -0.141 4.178 4.320 -0.000 0.000 0.216 136 A C 2.379 179.960 177.584 -0.006 0.000 1.190 136 A CA 1.638 53.684 52.037 0.016 0.000 0.617 136 A CB -0.581 18.425 19.000 0.011 0.000 0.827 136 A HN 0.406 nan 8.150 nan 0.000 0.443 137 R N -0.794 119.705 120.500 -0.003 0.000 2.096 137 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 137 R C 2.057 178.356 176.300 -0.002 0.000 1.139 137 R CA 1.630 57.724 56.100 -0.009 0.000 0.952 137 R CB -0.742 29.558 30.300 -0.000 0.000 0.854 137 R HN 0.372 nan 8.270 nan 0.000 0.436 138 V N 0.914 120.844 119.914 0.026 0.000 2.332 138 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 138 V C 2.408 178.516 176.094 0.024 0.000 1.055 138 V CA 2.069 64.420 62.300 0.085 0.000 1.038 138 V CB -0.750 31.097 31.823 0.039 0.000 0.651 138 V HN 0.485 nan 8.190 nan 0.000 0.450 139 A N -1.086 121.680 122.820 -0.090 0.000 1.902 139 A HA -0.295 4.024 4.320 -0.000 0.000 0.217 139 A C 2.135 179.677 177.584 -0.071 0.000 1.181 139 A CA 2.058 54.008 52.037 -0.145 0.000 0.623 139 A CB -0.529 18.395 19.000 -0.127 0.000 0.818 139 A HN 0.540 nan 8.150 nan 0.000 0.443 140 Q N -1.393 118.373 119.800 -0.056 0.000 2.224 140 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 140 Q C 1.799 177.734 176.000 -0.107 0.000 0.970 140 Q CA 1.258 57.025 55.803 -0.061 0.000 0.865 140 Q CB -0.151 28.555 28.738 -0.052 0.000 0.922 140 Q HN 0.587 nan 8.270 nan 0.000 0.445 141 L N -1.805 119.319 121.223 -0.165 0.000 2.354 141 L HA 0.056 4.396 4.340 -0.000 0.000 0.212 141 L C 0.469 176.994 176.870 -0.575 0.000 1.091 141 L CA 1.334 55.948 54.840 -0.376 0.000 0.828 141 L CB 0.196 41.964 42.059 -0.486 0.000 0.973 141 L HN 0.186 nan 8.230 nan 0.000 0.461 142 Y N -1.280 118.985 120.300 -0.058 0.000 2.527 142 Y HA 0.512 5.062 4.550 -0.000 0.000 0.247 142 Y C 1.196 177.066 175.900 -0.049 0.000 1.138 142 Y CA -0.323 57.748 58.100 -0.049 0.000 1.228 142 Y CB 0.105 38.534 38.460 -0.052 0.000 1.252 142 Y HN 0.032 nan 8.280 nan 0.000 0.531 143 G N 1.180 110.004 108.800 0.039 0.000 2.437 143 G HA2 0.423 4.383 3.960 -0.000 0.000 0.319 143 G HA3 0.423 4.383 3.960 -0.000 0.000 0.319 143 G C -0.600 174.324 174.900 0.040 0.000 1.158 143 G CA -0.565 44.554 45.100 0.031 0.000 0.899 143 G HN 0.079 nan 8.290 nan 0.000 0.502 144 E N 1.339 121.576 120.200 0.062 0.000 2.231 144 E HA 0.285 4.635 4.350 -0.000 0.000 0.277 144 E C -0.361 176.283 176.600 0.073 0.000 0.999 144 E CA -0.581 55.854 56.400 0.058 0.000 0.827 144 E CB 1.738 31.475 29.700 0.062 0.000 1.101 144 E HN 0.440 nan 8.360 nan 0.000 0.393 145 R N 2.057 122.596 120.500 0.066 0.000 2.615 145 R HA 0.353 4.693 4.340 -0.000 0.000 0.270 145 R C 0.208 176.572 176.300 0.108 0.000 1.081 145 R CA -0.616 55.537 56.100 0.088 0.000 1.154 145 R CB 0.502 30.843 30.300 0.068 0.000 1.063 145 R HN 0.474 nan 8.270 nan 0.000 0.519 146 L N 2.295 123.609 121.223 0.152 0.000 2.305 146 L HA 0.031 4.371 4.340 -0.000 0.000 0.281 146 L C 1.046 178.001 176.870 0.142 0.000 1.085 146 L CA -0.277 54.664 54.840 0.169 0.000 0.813 146 L CB 1.052 43.260 42.059 0.249 0.000 1.157 146 L HN 0.624 nan 8.230 nan 0.000 0.436 147 D N 1.389 121.850 120.400 0.103 0.000 2.092 147 D HA -0.179 4.461 4.640 -0.000 0.000 0.193 147 D C 0.945 177.260 176.300 0.026 0.000 0.994 147 D CA 1.681 55.716 54.000 0.058 0.000 0.828 147 D CB 0.182 41.007 40.800 0.041 0.000 0.963 147 D HN 0.583 nan 8.370 nan 0.000 0.450 148 D N -1.244 119.171 120.400 0.025 0.000 2.349 148 D HA 0.040 4.679 4.640 -0.000 0.000 0.224 148 D C -0.190 175.827 176.300 -0.472 0.000 1.029 148 D CA 0.234 54.130 54.000 -0.173 0.000 0.879 148 D CB 0.042 40.754 40.800 -0.147 0.000 0.906 148 D HN 0.163 nan 8.370 nan 0.000 0.528 149 F N -1.092 118.908 119.950 0.084 0.000 2.824 149 F HA 0.250 4.777 4.527 -0.000 0.000 0.368 149 F C -1.964 173.922 175.800 0.144 0.000 1.398 149 F CA -1.648 56.432 58.000 0.133 0.000 1.142 149 F CB 1.814 40.921 39.000 0.177 0.000 1.997 149 F HN -0.208 nan 8.300 nan 0.000 0.598 150 P HA -0.248 nan 4.420 nan 0.000 0.218 150 P C 1.647 179.012 177.300 0.109 0.000 1.146 150 P CA 1.588 64.758 63.100 0.116 0.000 0.820 150 P CB 0.212 31.944 31.700 0.052 0.000 0.778 151 E N -0.921 119.350 120.200 0.119 0.000 2.106 151 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 151 E C 0.254 176.814 176.600 -0.067 0.000 0.984 151 E CA 1.042 57.441 56.400 -0.002 0.000 0.806 151 E CB -1.031 28.635 29.700 -0.058 0.000 0.750 151 E HN 0.264 nan 8.360 nan 0.000 0.458 152 Y N 0.601 120.966 120.300 0.107 0.000 2.304 152 Y HA 0.428 4.978 4.550 -0.000 0.000 0.327 152 Y C 0.546 176.494 175.900 0.079 0.000 1.209 152 Y CA -0.461 57.688 58.100 0.081 0.000 1.299 152 Y CB 1.094 39.596 38.460 0.069 0.000 1.249 152 Y HN 0.005 nan 8.280 nan 0.000 0.519 153 I N 1.930 122.643 120.570 0.239 0.000 2.545 153 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 153 I C -1.114 175.111 176.117 0.180 0.000 1.040 153 I CA -0.586 60.810 61.300 0.162 0.000 1.068 153 I CB 0.879 38.934 38.000 0.091 0.000 1.251 153 I HN 0.593 nan 8.210 nan 0.000 0.424 154 C N 6.174 125.568 119.300 0.156 0.000 2.601 154 C HA 0.262 4.722 4.460 -0.000 0.000 0.409 154 C C 0.246 175.350 174.990 0.190 0.000 1.293 154 C CA -0.310 58.815 59.018 0.179 0.000 2.101 154 C CB 0.091 27.924 27.740 0.155 0.000 2.639 154 C HN 0.627 nan 8.230 nan 0.000 0.592 155 F N 4.657 124.674 119.950 0.111 0.000 2.572 155 F HA 0.254 4.781 4.527 -0.000 0.000 0.370 155 F C -1.674 174.215 175.800 0.148 0.000 1.103 155 F CA -1.364 56.705 58.000 0.115 0.000 1.286 155 F CB 0.312 39.371 39.000 0.099 0.000 1.105 155 F HN 0.474 nan 8.300 nan 0.000 0.583 156 P HA -0.028 nan 4.420 nan 0.000 0.261 156 P C -0.739 176.743 177.300 0.303 0.000 1.173 156 P CA 0.229 63.325 63.100 -0.007 0.000 0.760 156 P CB 0.208 31.818 31.700 -0.150 0.000 0.783 157 T N 1.282 115.977 114.554 0.236 0.000 2.899 157 T HA 0.299 4.649 4.350 -0.000 0.000 0.284 157 T C -1.881 172.850 174.700 0.051 0.000 1.004 157 T CA -2.018 60.207 62.100 0.209 0.000 1.043 157 T CB 0.796 69.723 68.868 0.098 0.000 1.013 157 T HN 0.101 nan 8.240 nan 0.000 0.518 158 P HA -0.225 nan 4.420 nan 0.000 0.216 158 P C 2.009 179.139 177.300 -0.283 0.000 1.157 158 P CA 1.299 63.990 63.100 -0.682 0.000 0.880 158 P CB -0.001 31.199 31.700 -0.833 0.000 0.791 159 Q N -0.351 119.348 119.800 -0.168 0.000 2.096 159 Q HA -0.205 4.134 4.340 -0.000 0.000 0.204 159 Q C 2.168 178.132 176.000 -0.060 0.000 0.982 159 Q CA 1.596 57.339 55.803 -0.099 0.000 0.850 159 Q CB -1.186 27.516 28.738 -0.060 0.000 0.901 159 Q HN 0.156 nan 8.270 nan 0.000 0.422 160 R N 1.016 121.501 120.500 -0.025 0.000 2.073 160 R HA 0.038 4.378 4.340 -0.000 0.000 0.234 160 R C 2.476 178.737 176.300 -0.065 0.000 1.134 160 R CA 1.155 57.265 56.100 0.016 0.000 0.952 160 R CB -0.600 29.752 30.300 0.087 0.000 0.850 160 R HN 0.342 nan 8.270 nan 0.000 0.433 161 L N -0.514 120.647 121.223 -0.103 0.000 2.093 161 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 161 L C 2.297 179.080 176.870 -0.145 0.000 1.085 161 L CA 1.170 55.892 54.840 -0.197 0.000 0.755 161 L CB -0.552 41.502 42.059 -0.009 0.000 0.904 161 L HN 0.305 nan 8.230 nan 0.000 0.435 162 A N -0.129 122.628 122.820 -0.105 0.000 2.070 162 A HA -0.068 4.252 4.320 -0.000 0.000 0.220 162 A C 2.128 179.673 177.584 -0.065 0.000 1.159 162 A CA 1.592 53.577 52.037 -0.087 0.000 0.656 162 A CB -0.405 18.533 19.000 -0.102 0.000 0.800 162 A HN 0.401 nan 8.150 nan 0.000 0.453 163 A N -1.175 121.610 122.820 -0.058 0.000 2.387 163 A HA 0.673 4.993 4.320 -0.000 0.000 0.234 163 A C 1.075 178.656 177.584 -0.006 0.000 1.253 163 A CA 0.530 52.554 52.037 -0.022 0.000 0.894 163 A CB -0.592 18.408 19.000 -0.000 0.000 0.963 163 A HN 0.817 nan 8.150 nan 0.000 0.508 164 A N 0.121 122.900 122.820 -0.069 0.000 2.386 164 A HA 0.429 4.749 4.320 -0.000 0.000 0.248 164 A C -0.195 177.397 177.584 0.013 0.000 1.082 164 A CA -0.243 51.764 52.037 -0.050 0.000 0.789 164 A CB 0.130 18.892 19.000 -0.397 0.000 1.025 164 A HN 0.254 nan 8.150 nan 0.000 0.490 165 D N 1.633 122.085 120.400 0.087 0.000 2.317 165 D HA 0.284 4.924 4.640 -0.000 0.000 0.252 165 D C -1.651 174.681 176.300 0.053 0.000 1.174 165 D CA -1.827 52.212 54.000 0.064 0.000 0.866 165 D CB 1.189 42.035 40.800 0.076 0.000 1.127 165 D HN 0.091 nan 8.370 nan 0.000 0.467 166 P HA -0.178 nan 4.420 nan 0.000 0.216 166 P C 1.025 178.345 177.300 0.035 0.000 1.154 166 P CA 1.523 64.637 63.100 0.024 0.000 0.865 166 P CB 0.276 31.986 31.700 0.016 0.000 0.789 167 Q N -1.092 118.729 119.800 0.035 0.000 2.167 167 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 167 Q C 2.206 178.234 176.000 0.046 0.000 0.970 167 Q CA 1.424 57.247 55.803 0.033 0.000 0.855 167 Q CB -0.645 28.108 28.738 0.024 0.000 0.911 167 Q HN 0.194 nan 8.270 nan 0.000 0.438 168 A N 0.606 123.468 122.820 0.070 0.000 1.902 168 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 168 A C 1.994 179.649 177.584 0.118 0.000 1.181 168 A CA 1.050 53.143 52.037 0.094 0.000 0.623 168 A CB -0.517 18.573 19.000 0.149 0.000 0.818 168 A HN 0.291 nan 8.150 nan 0.000 0.443 169 L N -0.738 120.564 121.223 0.131 0.000 2.044 169 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 169 L C 2.609 179.519 176.870 0.067 0.000 1.075 169 L CA 1.754 56.667 54.840 0.121 0.000 0.747 169 L CB -0.427 41.675 42.059 0.072 0.000 0.903 169 L HN 0.440 nan 8.230 nan 0.000 0.435 170 K N 0.690 121.117 120.400 0.046 0.000 2.001 170 K HA -0.269 4.051 4.320 -0.000 0.000 0.214 170 K C 2.066 178.679 176.600 0.023 0.000 1.050 170 K CA 1.802 58.105 56.287 0.027 0.000 0.934 170 K CB -0.251 32.261 32.500 0.020 0.000 0.718 170 K HN 0.271 nan 8.250 nan 0.000 0.443 171 A N 1.299 124.134 122.820 0.025 0.000 2.093 171 A HA -0.163 4.157 4.320 -0.000 0.000 0.222 171 A C 1.991 179.582 177.584 0.012 0.000 1.162 171 A CA 1.465 53.511 52.037 0.015 0.000 0.655 171 A CB -0.648 18.360 19.000 0.015 0.000 0.805 171 A HN 0.409 nan 8.150 nan 0.000 0.461 172 L N -1.841 119.396 121.223 0.023 0.000 2.551 172 L HA 0.111 4.451 4.340 -0.000 0.000 0.228 172 L C 1.597 178.471 176.870 0.007 0.000 1.153 172 L CA 0.644 55.495 54.840 0.017 0.000 0.851 172 L CB -0.318 41.763 42.059 0.037 0.000 0.959 172 L HN 0.621 nan 8.230 nan 0.000 0.451 173 G N 0.526 109.329 108.800 0.005 0.000 2.145 173 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.145 173 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.145 173 G C -0.019 174.877 174.900 -0.007 0.000 1.017 173 G CA 0.045 45.142 45.100 -0.005 0.000 0.682 173 G HN 0.289 nan 8.290 nan 0.000 0.504 174 M N -1.337 118.263 119.600 0.001 0.000 2.662 174 M HA 0.865 5.345 4.480 -0.000 0.000 0.310 174 M C -2.995 173.305 176.300 -0.001 0.000 1.204 174 M CA -2.390 52.909 55.300 -0.001 0.000 0.891 174 M CB 1.624 34.230 32.600 0.009 0.000 1.732 174 M HN -0.129 nan 8.290 nan 0.000 0.467 175 P HA 0.047 nan 4.420 nan 0.000 0.270 175 P C 0.324 177.627 177.300 0.004 0.000 1.223 175 P CA -0.483 62.615 63.100 -0.004 0.000 0.785 175 P CB 0.548 32.242 31.700 -0.010 0.000 0.923 176 L N 2.371 123.597 121.223 0.004 0.000 2.093 176 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 176 L C 1.754 178.630 176.870 0.010 0.000 1.085 176 L CA 1.983 56.828 54.840 0.008 0.000 0.755 176 L CB -0.781 41.281 42.059 0.006 0.000 0.904 176 L HN 0.145 nan 8.230 nan 0.000 0.435 177 K N -0.182 120.223 120.400 0.008 0.000 2.097 177 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 177 K C 2.329 178.941 176.600 0.021 0.000 1.049 177 K CA 1.311 57.605 56.287 0.011 0.000 0.933 177 K CB -0.356 32.149 32.500 0.008 0.000 0.717 177 K HN 0.242 nan 8.250 nan 0.000 0.442 178 R N 0.819 121.331 120.500 0.020 0.000 2.066 178 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 178 R C 2.177 178.498 176.300 0.035 0.000 1.131 178 R CA 1.591 57.709 56.100 0.029 0.000 0.955 178 R CB -0.658 29.654 30.300 0.019 0.000 0.851 178 R HN 0.208 nan 8.270 nan 0.000 0.432 179 A N 0.401 123.237 122.820 0.026 0.000 1.902 179 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 179 A C 1.964 179.562 177.584 0.024 0.000 1.181 179 A CA 1.757 53.808 52.037 0.024 0.000 0.623 179 A CB -0.496 18.517 19.000 0.022 0.000 0.818 179 A HN 0.472 nan 8.150 nan 0.000 0.443 180 E N -0.520 119.696 120.200 0.026 0.000 2.204 180 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 180 E C 2.198 178.832 176.600 0.057 0.000 0.989 180 E CA 0.678 57.096 56.400 0.030 0.000 0.824 180 E CB -0.204 29.505 29.700 0.016 0.000 0.756 180 E HN 0.633 nan 8.360 nan 0.000 0.477 181 A N 0.866 123.725 122.820 0.064 0.000 1.969 181 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 181 A C 2.090 179.752 177.584 0.130 0.000 1.169 181 A CA 0.813 52.913 52.037 0.104 0.000 0.635 181 A CB -0.389 18.668 19.000 0.094 0.000 0.810 181 A HN 0.138 nan 8.150 nan 0.000 0.445 182 L N -0.697 120.581 121.223 0.091 0.000 2.056 182 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 182 L C 2.392 179.325 176.870 0.105 0.000 1.078 182 L CA 1.078 55.976 54.840 0.096 0.000 0.749 182 L CB -0.529 41.561 42.059 0.052 0.000 0.901 182 L HN 0.356 nan 8.230 nan 0.000 0.433 183 I N -0.705 119.901 120.570 0.059 0.000 2.315 183 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 183 I C 2.579 178.717 176.117 0.036 0.000 1.117 183 I CA 1.231 62.547 61.300 0.026 0.000 1.404 183 I CB -0.350 37.654 38.000 0.007 0.000 1.071 183 I HN 0.302 nan 8.210 nan 0.000 0.419 184 H N 0.892 119.946 119.070 -0.026 0.000 2.395 184 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 184 H C 1.945 177.219 175.328 -0.089 0.000 1.070 184 H CA 1.337 57.334 56.048 -0.085 0.000 1.356 184 H CB 0.053 29.754 29.762 -0.101 0.000 1.401 184 H HN 0.188 nan 8.280 nan 0.000 0.524 185 L N 0.196 121.429 121.223 0.016 0.000 2.046 185 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 185 L C 2.432 179.351 176.870 0.080 0.000 1.077 185 L CA 1.779 56.666 54.840 0.077 0.000 0.747 185 L CB -0.936 41.256 42.059 0.223 0.000 0.896 185 L HN 0.362 nan 8.230 nan 0.000 0.432 186 A N -0.550 122.330 122.820 0.101 0.000 1.933 186 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 186 A C 2.125 179.568 177.584 -0.235 0.000 1.175 186 A CA 2.135 54.091 52.037 -0.135 0.000 0.628 186 A CB -0.998 17.950 19.000 -0.086 0.000 0.814 186 A HN 0.685 nan 8.150 nan 0.000 0.444 187 N N -0.300 118.273 118.700 -0.212 0.000 2.244 187 N HA -0.031 4.709 4.740 -0.000 0.000 0.183 187 N C 1.902 177.253 175.510 -0.265 0.000 1.016 187 N CA 0.791 53.702 53.050 -0.233 0.000 0.866 187 N CB -0.176 38.171 38.487 -0.233 0.000 0.980 187 N HN 0.507 nan 8.380 nan 0.000 0.430 188 A N 1.127 123.742 122.820 -0.342 0.000 1.898 188 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 188 A C 2.304 179.830 177.584 -0.096 0.000 1.181 188 A CA 1.537 53.417 52.037 -0.262 0.000 0.620 188 A CB -0.753 18.086 19.000 -0.269 0.000 0.819 188 A HN 0.331 nan 8.150 nan 0.000 0.442 189 A N -0.156 122.605 122.820 -0.098 0.000 1.940 189 A HA -0.066 4.254 4.320 -0.000 0.000 0.219 189 A C 2.159 179.673 177.584 -0.117 0.000 1.176 189 A CA 1.544 53.525 52.037 -0.093 0.000 0.631 189 A CB -0.589 18.242 19.000 -0.282 0.000 0.814 189 A HN 0.483 nan 8.150 nan 0.000 0.446 190 L N -0.927 120.201 121.223 -0.158 0.000 2.056 190 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 190 L C 2.436 179.260 176.870 -0.076 0.000 1.078 190 L CA 1.548 56.315 54.840 -0.121 0.000 0.749 190 L CB -0.553 41.427 42.059 -0.131 0.000 0.901 190 L HN 0.464 nan 8.230 nan 0.000 0.433 191 E N -0.361 119.793 120.200 -0.077 0.000 2.371 191 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 191 E C 1.391 177.981 176.600 -0.017 0.000 1.012 191 E CA 0.579 56.950 56.400 -0.048 0.000 0.860 191 E CB 0.165 29.829 29.700 -0.060 0.000 0.811 191 E HN 0.571 nan 8.360 nan 0.000 0.502 192 G N 1.018 109.816 108.800 -0.004 0.000 2.159 192 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.227 192 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.227 192 G C 0.967 175.908 174.900 0.068 0.000 0.986 192 G CA 0.493 45.612 45.100 0.032 0.000 0.651 192 G HN 0.252 nan 8.290 nan 0.000 0.523 193 T N -0.183 114.412 114.554 0.068 0.000 3.163 193 T HA 0.230 4.580 4.350 -0.000 0.000 0.260 193 T C 0.674 175.536 174.700 0.269 0.000 1.156 193 T CA 1.177 63.361 62.100 0.140 0.000 1.072 193 T CB 0.175 69.092 68.868 0.082 0.000 0.937 193 T HN 0.521 nan 8.240 nan 0.000 0.528 194 L N 2.700 124.063 121.223 0.233 0.000 2.301 194 L HA 0.457 4.797 4.340 -0.000 0.000 0.278 194 L C -2.768 174.295 176.870 0.322 0.000 1.022 194 L CA -2.667 52.357 54.840 0.306 0.000 0.854 194 L CB 0.984 43.212 42.059 0.281 0.000 1.226 194 L HN -0.264 nan 8.230 nan 0.000 0.429 195 P HA 0.036 nan 4.420 nan 0.000 0.255 195 P C 0.429 178.027 177.300 0.497 0.000 1.173 195 P CA 0.274 63.563 63.100 0.314 0.000 0.780 195 P CB 0.354 32.160 31.700 0.177 0.000 0.758 196 M N 0.864 120.636 119.600 0.286 0.000 2.558 196 M HA 0.051 4.531 4.480 -0.000 0.000 0.255 196 M C 0.916 177.351 176.300 0.224 0.000 1.113 196 M CA 0.948 56.421 55.300 0.289 0.000 1.097 196 M CB -0.587 32.123 32.600 0.183 0.000 1.426 196 M HN 0.264 nan 8.290 nan 0.000 0.488 197 T N -0.186 114.421 114.554 0.088 0.000 2.903 197 T HA 0.490 4.840 4.350 -0.000 0.000 0.299 197 T C -0.704 173.780 174.700 -0.360 0.000 1.093 197 T CA -0.709 61.371 62.100 -0.034 0.000 1.002 197 T CB 1.768 70.613 68.868 -0.039 0.000 1.127 197 T HN 0.140 nan 8.240 nan 0.000 0.488 198 I N 5.829 126.176 120.570 -0.371 0.000 2.828 198 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 198 I C -1.613 174.186 176.117 -0.530 0.000 1.206 198 I CA -1.193 59.741 61.300 -0.609 0.000 1.420 198 I CB 0.786 38.661 38.000 -0.208 0.000 1.368 198 I HN 0.527 nan 8.210 nan 0.000 0.556 199 P HA 0.171 nan 4.420 nan 0.000 0.276 199 P C 0.446 177.585 177.300 -0.268 0.000 1.252 199 P CA -0.427 62.409 63.100 -0.441 0.000 0.802 199 P CB 0.968 32.359 31.700 -0.513 0.000 1.035 200 G N 0.228 108.926 108.800 -0.170 0.000 2.443 200 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.219 200 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.219 200 G C 0.449 175.296 174.900 -0.088 0.000 1.131 200 G CA 0.550 45.585 45.100 -0.108 0.000 0.775 200 G HN 0.582 nan 8.290 nan 0.000 0.547 201 D N 0.326 120.670 120.400 -0.093 0.000 2.434 201 D HA 0.313 4.953 4.640 -0.000 0.000 0.275 201 D C 1.592 177.861 176.300 -0.051 0.000 1.172 201 D CA -0.492 53.476 54.000 -0.055 0.000 0.916 201 D CB 1.122 41.902 40.800 -0.035 0.000 1.041 201 D HN -0.062 nan 8.370 nan 0.000 0.501 202 V N 2.978 122.868 119.914 -0.040 0.000 2.250 202 V HA -0.309 3.811 4.120 -0.000 0.000 0.250 202 V C 2.150 178.313 176.094 0.115 0.000 1.060 202 V CA 1.907 64.228 62.300 0.035 0.000 1.030 202 V CB -0.334 31.544 31.823 0.092 0.000 0.643 202 V HN 0.438 nan 8.190 nan 0.000 0.445 203 E N -0.343 119.902 120.200 0.074 0.000 2.038 203 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 203 E C 2.224 178.869 176.600 0.074 0.000 1.000 203 E CA 1.751 58.197 56.400 0.077 0.000 0.803 203 E CB -0.371 29.357 29.700 0.047 0.000 0.750 203 E HN 0.608 nan 8.360 nan 0.000 0.448 204 Q N 0.421 120.249 119.800 0.048 0.000 2.096 204 Q HA -0.122 4.218 4.340 -0.000 0.000 0.204 204 Q C 1.952 177.989 176.000 0.061 0.000 0.982 204 Q CA 2.040 57.868 55.803 0.042 0.000 0.850 204 Q CB -0.550 28.200 28.738 0.019 0.000 0.901 204 Q HN 0.265 nan 8.270 nan 0.000 0.422 205 A N 0.053 122.915 122.820 0.070 0.000 1.933 205 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 205 A C 2.141 179.861 177.584 0.227 0.000 1.175 205 A CA 1.741 53.852 52.037 0.123 0.000 0.628 205 A CB -0.568 18.447 19.000 0.025 0.000 0.814 205 A HN 0.528 nan 8.150 nan 0.000 0.444 206 M N -0.961 118.787 119.600 0.247 0.000 2.159 206 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 206 M C 2.286 178.620 176.300 0.057 0.000 1.063 206 M CA 1.891 57.288 55.300 0.161 0.000 1.110 206 M CB -0.348 32.336 32.600 0.140 0.000 1.374 206 M HN 0.454 nan 8.290 nan 0.000 0.411 207 K N -0.001 120.436 120.400 0.061 0.000 2.063 207 K HA -0.143 4.176 4.320 -0.000 0.000 0.208 207 K C 1.741 178.356 176.600 0.025 0.000 1.048 207 K CA 1.769 58.081 56.287 0.041 0.000 0.928 207 K CB -0.010 32.518 32.500 0.046 0.000 0.713 207 K HN 0.259 nan 8.250 nan 0.000 0.442 208 T N 1.876 116.447 114.554 0.027 0.000 2.708 208 T HA -0.119 4.230 4.350 -0.000 0.000 0.266 208 T C 1.773 176.398 174.700 -0.126 0.000 1.037 208 T CA 1.039 63.153 62.100 0.023 0.000 1.146 208 T CB -0.149 68.754 68.868 0.059 0.000 0.865 208 T HN 0.177 nan 8.240 nan 0.000 0.435 209 L N 0.776 121.845 121.223 -0.257 0.000 2.081 209 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 209 L C 2.563 179.204 176.870 -0.381 0.000 1.080 209 L CA 1.440 55.911 54.840 -0.615 0.000 0.754 209 L CB -0.384 41.457 42.059 -0.363 0.000 0.893 209 L HN 0.359 nan 8.230 nan 0.000 0.433 210 Q N -1.343 118.384 119.800 -0.122 0.000 2.482 210 Q HA -0.105 4.235 4.340 -0.000 0.000 0.209 210 Q C 1.720 177.755 176.000 0.058 0.000 0.961 210 Q CA 1.257 57.053 55.803 -0.012 0.000 0.945 210 Q CB 0.110 28.860 28.738 0.020 0.000 1.012 210 Q HN 0.607 nan 8.270 nan 0.000 0.515 211 T N -2.970 111.650 114.554 0.109 0.000 3.037 211 T HA 0.092 4.442 4.350 -0.000 0.000 0.251 211 T C 0.372 175.247 174.700 0.292 0.000 1.079 211 T CA -0.297 61.914 62.100 0.184 0.000 1.067 211 T CB 0.059 69.048 68.868 0.201 0.000 0.948 211 T HN -0.103 nan 8.240 nan 0.000 0.496 212 F N 4.230 124.208 119.950 0.046 0.000 2.529 212 F HA 0.357 4.884 4.527 -0.000 0.000 0.365 212 F C -1.814 173.946 175.800 -0.066 0.000 1.102 212 F CA -3.194 54.828 58.000 0.037 0.000 1.271 212 F CB 0.031 39.138 39.000 0.178 0.000 1.120 212 F HN 0.052 nan 8.300 nan 0.000 0.579 213 P HA 0.144 nan 4.420 nan 0.000 0.269 213 P C 0.650 177.984 177.300 0.055 0.000 1.209 213 P CA 0.570 63.638 63.100 -0.052 0.000 0.776 213 P CB 0.920 32.512 31.700 -0.179 0.000 0.876 214 G N 2.146 110.979 108.800 0.056 0.000 2.184 214 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.264 214 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.264 214 G C 0.064 175.027 174.900 0.106 0.000 0.975 214 G CA 0.002 45.148 45.100 0.076 0.000 0.642 214 G HN 0.539 nan 8.290 nan 0.000 0.536 215 I N 1.616 122.257 120.570 0.119 0.000 2.390 215 I HA 0.573 4.743 4.170 -0.000 0.000 0.283 215 I C 1.066 177.238 176.117 0.091 0.000 1.016 215 I CA -0.260 61.105 61.300 0.107 0.000 1.151 215 I CB 1.323 39.364 38.000 0.068 0.000 1.293 215 I HN 0.156 nan 8.210 nan 0.000 0.458 216 G N 3.895 112.768 108.800 0.122 0.000 2.702 216 G HA2 0.284 4.244 3.960 -0.000 0.000 0.254 216 G HA3 0.284 4.244 3.960 -0.000 0.000 0.254 216 G C 0.679 175.655 174.900 0.127 0.000 1.380 216 G CA -0.339 44.832 45.100 0.118 0.000 1.042 216 G HN 0.530 nan 8.290 nan 0.000 0.557 217 R N -1.245 119.337 120.500 0.136 0.000 2.080 217 R HA -0.124 4.215 4.340 -0.000 0.000 0.236 217 R C 2.161 178.556 176.300 0.157 0.000 1.137 217 R CA 2.296 58.472 56.100 0.128 0.000 0.943 217 R CB -0.860 29.519 30.300 0.132 0.000 0.846 217 R HN 0.658 nan 8.270 nan 0.000 0.431 218 W N 0.483 121.818 121.300 0.058 0.000 2.333 218 W HA -0.190 4.470 4.660 -0.000 0.000 0.316 218 W C 1.915 178.500 176.519 0.109 0.000 1.215 218 W CA 2.494 59.883 57.345 0.074 0.000 1.278 218 W CB -0.673 28.821 29.460 0.057 0.000 1.154 218 W HN 0.062 nan 8.180 nan 0.000 0.486 219 T N 0.477 115.227 114.554 0.326 0.000 2.788 219 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 219 T C 1.878 176.550 174.700 -0.046 0.000 1.044 219 T CA 1.853 64.035 62.100 0.137 0.000 1.139 219 T CB -0.836 68.201 68.868 0.283 0.000 0.867 219 T HN 0.278 nan 8.240 nan 0.000 0.454 220 A N 1.756 124.554 122.820 -0.037 0.000 1.929 220 A HA -0.042 4.277 4.320 -0.000 0.000 0.216 220 A C 2.172 179.687 177.584 -0.115 0.000 1.176 220 A CA 1.286 53.271 52.037 -0.086 0.000 0.628 220 A CB -0.636 18.328 19.000 -0.061 0.000 0.816 220 A HN 0.563 nan 8.150 nan 0.000 0.444 221 N N -1.799 116.832 118.700 -0.116 0.000 2.106 221 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 221 N C 1.769 177.159 175.510 -0.200 0.000 1.029 221 N CA 1.479 54.451 53.050 -0.130 0.000 0.848 221 N CB -0.270 38.154 38.487 -0.106 0.000 1.007 221 N HN 0.559 nan 8.380 nan 0.000 0.423 222 Y N 1.100 121.105 120.300 -0.491 0.000 2.242 222 Y HA -0.179 4.371 4.550 -0.000 0.000 0.291 222 Y C 2.057 177.741 175.900 -0.360 0.000 1.137 222 Y CA 1.023 58.809 58.100 -0.523 0.000 1.181 222 Y CB -0.612 37.258 38.460 -0.983 0.000 0.989 222 Y HN 0.019 nan 8.280 nan 0.000 0.527 223 F N 0.408 120.039 119.950 -0.531 0.000 2.134 223 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 223 F C 2.310 177.649 175.800 -0.769 0.000 1.097 223 F CA 1.616 59.233 58.000 -0.637 0.000 1.264 223 F CB -0.933 37.720 39.000 -0.578 0.000 1.001 223 F HN 0.049 nan 8.300 nan 0.000 0.479 224 A N 0.677 123.026 122.820 -0.786 0.000 1.858 224 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 224 A C 2.314 179.631 177.584 -0.445 0.000 1.190 224 A CA 1.800 53.387 52.037 -0.750 0.000 0.617 224 A CB -1.397 17.470 19.000 -0.221 0.000 0.827 224 A HN 0.572 nan 8.150 nan 0.000 0.443 225 L N -1.285 119.720 121.223 -0.362 0.000 2.042 225 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 225 L C 2.630 179.270 176.870 -0.384 0.000 1.076 225 L CA 1.620 56.283 54.840 -0.294 0.000 0.749 225 L CB -0.168 41.749 42.059 -0.236 0.000 0.893 225 L HN 0.269 nan 8.230 nan 0.000 0.432 226 R N -0.806 119.355 120.500 -0.566 0.000 2.105 226 R HA 0.098 4.438 4.340 -0.000 0.000 0.214 226 R C 2.075 178.040 176.300 -0.558 0.000 1.091 226 R CA 1.046 56.815 56.100 -0.552 0.000 1.007 226 R CB -0.604 29.274 30.300 -0.703 0.000 0.912 226 R HN 0.492 nan 8.270 nan 0.000 0.450 227 G N -0.861 107.413 108.800 -0.876 0.000 2.494 227 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.216 227 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.216 227 G C 0.637 175.219 174.900 -0.530 0.000 1.140 227 G CA -0.012 44.537 45.100 -0.918 0.000 0.801 227 G HN 0.247 nan 8.290 nan 0.000 0.536 228 W N -0.383 120.583 121.300 -0.557 0.000 3.008 228 W HA 0.361 5.021 4.660 -0.000 0.000 0.355 228 W C 0.747 177.125 176.519 -0.236 0.000 1.095 228 W CA -0.792 56.359 57.345 -0.323 0.000 1.738 228 W CB -0.144 29.160 29.460 -0.261 0.000 1.091 228 W HN 0.224 nan 8.180 nan 0.000 0.574 229 Q N -0.421 119.324 119.800 -0.092 0.000 2.461 229 Q HA -0.178 4.162 4.340 -0.000 0.000 0.273 229 Q C 0.438 176.412 176.000 -0.043 0.000 1.163 229 Q CA 1.010 56.747 55.803 -0.111 0.000 0.929 229 Q CB -2.029 26.658 28.738 -0.085 0.000 1.334 229 Q HN 0.163 nan 8.270 nan 0.000 0.499 230 A N 0.448 123.270 122.820 0.004 0.000 2.524 230 A HA 0.156 4.476 4.320 -0.000 0.000 0.250 230 A C 1.019 178.613 177.584 0.016 0.000 1.078 230 A CA 0.067 52.139 52.037 0.058 0.000 0.761 230 A CB 0.447 19.522 19.000 0.125 0.000 1.012 230 A HN 0.147 nan 8.150 nan 0.000 0.500 231 K N 1.224 121.680 120.400 0.094 0.000 2.418 231 K HA -0.003 4.317 4.320 -0.000 0.000 0.195 231 K C -0.137 176.598 176.600 0.224 0.000 1.035 231 K CA 0.883 57.277 56.287 0.178 0.000 1.003 231 K CB 0.202 32.976 32.500 0.457 0.000 0.793 231 K HN 0.901 nan 8.250 nan 0.000 0.494 232 D N -0.242 120.243 120.400 0.142 0.000 2.735 232 D HA 0.079 4.719 4.640 -0.000 0.000 0.291 232 D C -0.290 176.080 176.300 0.118 0.000 1.205 232 D CA -0.683 53.407 54.000 0.149 0.000 0.777 232 D CB -0.280 40.588 40.800 0.113 0.000 1.234 232 D HN -0.156 nan 8.370 nan 0.000 0.520 233 V N -2.089 117.883 119.914 0.096 0.000 2.864 233 V HA 0.871 4.991 4.120 -0.000 0.000 0.314 233 V C -1.032 175.138 176.094 0.127 0.000 1.073 233 V CA -0.882 61.472 62.300 0.090 0.000 0.956 233 V CB 1.976 33.811 31.823 0.019 0.000 1.023 233 V HN 0.139 nan 8.190 nan 0.000 0.435 234 F N 2.634 122.562 119.950 -0.037 0.000 2.611 234 F HA 0.835 5.362 4.527 -0.000 0.000 0.324 234 F C -0.642 175.115 175.800 -0.072 0.000 1.061 234 F CA -1.193 56.765 58.000 -0.070 0.000 0.954 234 F CB 2.340 41.333 39.000 -0.011 0.000 1.301 234 F HN 0.428 nan 8.300 nan 0.000 0.482 235 L N 5.763 126.769 121.223 -0.361 0.000 2.581 235 L HA 0.364 4.704 4.340 -0.000 0.000 0.241 235 L C -1.755 175.133 176.870 0.029 0.000 1.265 235 L CA -1.613 53.155 54.840 -0.121 0.000 0.954 235 L CB 0.523 42.497 42.059 -0.142 0.000 1.269 235 L HN 0.322 nan 8.230 nan 0.000 0.475 236 P HA -0.157 nan 4.420 nan 0.000 0.218 236 P C 0.175 177.546 177.300 0.118 0.000 1.148 236 P CA 1.166 64.353 63.100 0.144 0.000 0.822 236 P CB 0.281 32.058 31.700 0.128 0.000 0.784 237 D N -0.732 119.775 120.400 0.178 0.000 2.370 237 D HA 0.064 4.704 4.640 -0.000 0.000 0.230 237 D C 0.005 176.469 176.300 0.274 0.000 1.143 237 D CA -0.399 53.718 54.000 0.195 0.000 0.834 237 D CB -1.031 39.886 40.800 0.195 0.000 0.944 237 D HN 0.164 nan 8.370 nan 0.000 0.504 238 D N -0.697 119.905 120.400 0.337 0.000 2.304 238 D HA 0.031 4.671 4.640 -0.000 0.000 0.250 238 D C 0.809 177.263 176.300 0.258 0.000 1.107 238 D CA -0.595 53.656 54.000 0.418 0.000 0.885 238 D CB 0.723 41.866 40.800 0.573 0.000 1.192 238 D HN -0.036 nan 8.370 nan 0.000 0.436 239 Y N 3.453 123.775 120.300 0.038 0.000 2.151 239 Y HA -0.163 4.387 4.550 -0.000 0.000 0.284 239 Y C 1.527 177.475 175.900 0.080 0.000 1.166 239 Y CA 1.520 59.623 58.100 0.005 0.000 1.163 239 Y CB -0.048 38.353 38.460 -0.098 0.000 0.974 239 Y HN 0.531 nan 8.280 nan 0.000 0.511 240 L N -0.584 120.748 121.223 0.182 0.000 2.341 240 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 240 L C 1.759 178.786 176.870 0.262 0.000 1.115 240 L CA 1.085 56.015 54.840 0.151 0.000 0.820 240 L CB -0.581 41.574 42.059 0.161 0.000 0.944 240 L HN 0.212 nan 8.230 nan 0.000 0.452 241 I N -0.433 120.335 120.570 0.330 0.000 2.406 241 I HA -0.158 4.012 4.170 -0.000 0.000 0.249 241 I C 2.222 178.523 176.117 0.305 0.000 1.122 241 I CA 0.947 62.441 61.300 0.323 0.000 1.431 241 I CB -0.942 37.161 38.000 0.171 0.000 1.087 241 I HN 0.301 nan 8.210 nan 0.000 0.424 242 K N 0.376 120.869 120.400 0.155 0.000 2.280 242 K HA -0.201 4.119 4.320 -0.000 0.000 0.202 242 K C 1.957 178.628 176.600 0.119 0.000 1.047 242 K CA 0.929 57.282 56.287 0.110 0.000 0.942 242 K CB -0.032 32.483 32.500 0.024 0.000 0.739 242 K HN 0.373 nan 8.250 nan 0.000 0.457 243 Q N 0.204 120.045 119.800 0.069 0.000 2.331 243 Q HA -0.005 4.335 4.340 -0.000 0.000 0.203 243 Q C 1.791 177.879 176.000 0.146 0.000 0.944 243 Q CA 0.450 56.272 55.803 0.031 0.000 0.892 243 Q CB 0.425 29.105 28.738 -0.096 0.000 0.983 243 Q HN 0.044 nan 8.270 nan 0.000 0.482 244 R N -0.633 120.046 120.500 0.298 0.000 2.161 244 R HA 0.035 4.375 4.340 -0.000 0.000 0.213 244 R C -0.116 176.341 176.300 0.263 0.000 1.055 244 R CA 0.500 56.810 56.100 0.348 0.000 0.996 244 R CB 0.333 30.921 30.300 0.480 0.000 0.901 244 R HN 0.127 nan 8.270 nan 0.000 0.456 245 F N 1.910 121.971 119.950 0.184 0.000 2.461 245 F HA 0.346 4.873 4.527 -0.000 0.000 0.321 245 F C -2.032 173.788 175.800 0.032 0.000 1.203 245 F CA -3.341 54.722 58.000 0.106 0.000 1.238 245 F CB 0.420 39.484 39.000 0.106 0.000 1.528 245 F HN -0.269 nan 8.300 nan 0.000 0.554 246 P HA 0.008 nan 4.420 nan 0.000 0.255 246 P C 1.080 178.409 177.300 0.050 0.000 1.161 246 P CA 1.583 64.713 63.100 0.050 0.000 0.768 246 P CB 0.344 32.042 31.700 -0.003 0.000 0.746 247 G N 3.380 112.210 108.800 0.051 0.000 2.507 247 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.240 247 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.240 247 G C 0.450 175.385 174.900 0.058 0.000 1.119 247 G CA 0.243 45.368 45.100 0.042 0.000 0.664 247 G HN 0.590 nan 8.290 nan 0.000 0.516 248 M N 3.500 123.153 119.600 0.089 0.000 2.284 248 M HA 0.348 4.828 4.480 -0.000 0.000 0.351 248 M C 1.484 177.832 176.300 0.080 0.000 1.443 248 M CA 0.939 56.298 55.300 0.099 0.000 1.031 248 M CB 0.268 32.969 32.600 0.168 0.000 1.893 248 M HN 0.624 nan 8.290 nan 0.000 0.456 249 T N 3.529 118.116 114.554 0.055 0.000 2.900 249 T HA 0.218 4.567 4.350 -0.000 0.000 0.307 249 T C -2.184 172.533 174.700 0.028 0.000 1.065 249 T CA -1.455 60.670 62.100 0.041 0.000 1.105 249 T CB 0.455 69.344 68.868 0.036 0.000 0.979 249 T HN 0.480 nan 8.240 nan 0.000 0.544 250 P HA -0.083 nan 4.420 nan 0.000 0.210 250 P C 1.639 178.954 177.300 0.025 0.000 1.185 250 P CA 1.663 64.779 63.100 0.027 0.000 0.924 250 P CB -0.390 31.340 31.700 0.050 0.000 0.786 251 A N -0.807 122.035 122.820 0.036 0.000 2.259 251 A HA -0.222 4.098 4.320 -0.000 0.000 0.212 251 A C 2.213 179.814 177.584 0.028 0.000 1.178 251 A CA 1.346 53.404 52.037 0.036 0.000 0.734 251 A CB -1.223 17.799 19.000 0.037 0.000 0.774 251 A HN 0.294 nan 8.150 nan 0.000 0.481 252 Q N -0.476 119.338 119.800 0.023 0.000 2.287 252 Q HA 0.074 4.414 4.340 -0.000 0.000 0.201 252 Q C 1.677 177.693 176.000 0.026 0.000 0.946 252 Q CA 0.554 56.375 55.803 0.031 0.000 0.868 252 Q CB -0.134 28.628 28.738 0.041 0.000 0.967 252 Q HN 0.614 nan 8.270 nan 0.000 0.516 253 I N 1.129 121.683 120.570 -0.028 0.000 2.479 253 I HA -0.318 3.851 4.170 -0.000 0.000 0.258 253 I C 2.525 178.593 176.117 -0.083 0.000 1.165 253 I CA 1.096 62.311 61.300 -0.141 0.000 1.422 253 I CB -0.304 37.431 38.000 -0.442 0.000 1.087 253 I HN 0.244 nan 8.210 nan 0.000 0.441 254 R N 1.185 121.669 120.500 -0.028 0.000 2.073 254 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 254 R C 2.434 178.720 176.300 -0.022 0.000 1.134 254 R CA 1.349 57.438 56.100 -0.017 0.000 0.952 254 R CB -0.047 30.265 30.300 0.019 0.000 0.850 254 R HN 0.297 nan 8.270 nan 0.000 0.433 255 R N -1.225 119.280 120.500 0.008 0.000 2.189 255 R HA -0.160 4.180 4.340 -0.000 0.000 0.223 255 R C 1.887 178.179 176.300 -0.015 0.000 1.092 255 R CA 1.187 57.285 56.100 -0.004 0.000 0.989 255 R CB -0.250 30.057 30.300 0.012 0.000 0.876 255 R HN 0.344 nan 8.270 nan 0.000 0.457 256 Y N 1.096 121.337 120.300 -0.098 0.000 2.365 256 Y HA 0.058 4.608 4.550 -0.000 0.000 0.293 256 Y C 2.245 177.971 175.900 -0.290 0.000 1.119 256 Y CA 0.656 58.684 58.100 -0.120 0.000 1.203 256 Y CB -0.065 38.430 38.460 0.059 0.000 1.026 256 Y HN -0.010 nan 8.280 nan 0.000 0.549 257 A N 0.345 123.124 122.820 -0.069 0.000 2.015 257 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 257 A C 1.984 179.441 177.584 -0.212 0.000 1.163 257 A CA 1.586 53.492 52.037 -0.218 0.000 0.646 257 A CB -0.615 18.018 19.000 -0.611 0.000 0.806 257 A HN 0.623 nan 8.150 nan 0.000 0.448 258 E N -0.008 120.068 120.200 -0.207 0.000 2.147 258 E HA -0.302 4.048 4.350 -0.000 0.000 0.199 258 E C 2.094 178.555 176.600 -0.231 0.000 1.005 258 E CA 1.538 57.838 56.400 -0.167 0.000 0.810 258 E CB -0.367 29.243 29.700 -0.150 0.000 0.736 258 E HN 0.851 nan 8.360 nan 0.000 0.460 259 R N 0.496 120.724 120.500 -0.453 0.000 2.200 259 R HA -0.144 4.196 4.340 -0.000 0.000 0.234 259 R C 1.224 177.305 176.300 -0.364 0.000 1.127 259 R CA 1.245 57.039 56.100 -0.509 0.000 0.989 259 R CB -0.256 29.558 30.300 -0.809 0.000 0.869 259 R HN 0.258 nan 8.270 nan 0.000 0.459 260 W N 2.199 123.466 121.300 -0.055 0.000 3.278 260 W HA 0.255 4.915 4.660 -0.000 0.000 0.308 260 W C 0.331 176.863 176.519 0.023 0.000 1.253 260 W CA -0.944 56.413 57.345 0.020 0.000 1.759 260 W CB -0.174 29.324 29.460 0.064 0.000 1.093 260 W HN 0.067 nan 8.180 nan 0.000 0.648 261 K N 3.357 123.820 120.400 0.104 0.000 2.485 261 K HA -0.069 4.251 4.320 -0.000 0.000 0.277 261 K C -1.439 175.061 176.600 -0.167 0.000 0.990 261 K CA -0.283 55.991 56.287 -0.022 0.000 0.994 261 K CB 1.081 33.537 32.500 -0.073 0.000 0.906 261 K HN -0.197 nan 8.250 nan 0.000 0.488 262 P HA 0.109 nan 4.420 nan 0.000 0.257 262 P C -1.025 176.063 177.300 -0.353 0.000 1.737 262 P CA -0.160 62.667 63.100 -0.455 0.000 1.130 262 P CB -0.303 31.007 31.700 -0.650 0.000 1.572 263 W N -0.112 121.276 121.300 0.146 0.000 2.570 263 W HA 0.405 5.064 4.660 -0.000 0.000 0.410 263 W C 1.591 178.232 176.519 0.204 0.000 0.889 263 W CA -0.749 56.712 57.345 0.193 0.000 2.386 263 W CB 0.366 29.921 29.460 0.158 0.000 1.228 263 W HN -0.103 nan 8.180 nan 0.000 0.692 264 R N 0.061 120.794 120.500 0.388 0.000 2.127 264 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 264 R C 2.155 178.618 176.300 0.272 0.000 1.134 264 R CA 1.793 58.119 56.100 0.377 0.000 0.975 264 R CB -0.289 30.231 30.300 0.366 0.000 0.865 264 R HN 0.051 nan 8.270 nan 0.000 0.447 265 S N -0.210 115.579 115.700 0.149 0.000 2.359 265 S HA -0.164 4.306 4.470 -0.000 0.000 0.224 265 S C 1.562 176.038 174.600 -0.208 0.000 1.035 265 S CA 1.303 59.448 58.200 -0.092 0.000 1.018 265 S CB -0.280 62.818 63.200 -0.170 0.000 0.876 265 S HN 0.327 nan 8.310 nan 0.000 0.448 266 Y N 1.461 121.732 120.300 -0.047 0.000 2.242 266 Y HA -0.032 4.518 4.550 -0.000 0.000 0.291 266 Y C 2.575 178.388 175.900 -0.144 0.000 1.137 266 Y CA 0.655 58.673 58.100 -0.135 0.000 1.181 266 Y CB -0.701 37.683 38.460 -0.127 0.000 0.989 266 Y HN 0.269 nan 8.280 nan 0.000 0.527 267 A N -0.300 122.518 122.820 -0.004 0.000 1.930 267 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 267 A C 2.182 179.561 177.584 -0.342 0.000 1.175 267 A CA 1.481 53.327 52.037 -0.319 0.000 0.627 267 A CB -1.052 17.529 19.000 -0.698 0.000 0.815 267 A HN 0.458 nan 8.150 nan 0.000 0.443 268 L N -0.137 120.909 121.223 -0.296 0.000 2.042 268 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 268 L C 2.209 178.660 176.870 -0.698 0.000 1.076 268 L CA 1.785 56.170 54.840 -0.759 0.000 0.749 268 L CB -0.335 41.095 42.059 -1.048 0.000 0.893 268 L HN 0.404 nan 8.230 nan 0.000 0.432 269 L N -1.504 119.469 121.223 -0.417 0.000 2.141 269 L HA -0.192 4.147 4.340 -0.000 0.000 0.209 269 L C 2.423 179.195 176.870 -0.162 0.000 1.094 269 L CA 1.165 55.907 54.840 -0.164 0.000 0.763 269 L CB -0.790 41.118 42.059 -0.251 0.000 0.908 269 L HN 0.383 nan 8.230 nan 0.000 0.437 270 H N -0.351 118.577 119.070 -0.237 0.000 2.363 270 H HA -0.062 4.494 4.556 -0.000 0.000 0.301 270 H C 2.350 177.550 175.328 -0.213 0.000 1.074 270 H CA 1.426 57.330 56.048 -0.240 0.000 1.354 270 H CB 0.165 29.735 29.762 -0.321 0.000 1.397 270 H HN 0.172 nan 8.280 nan 0.000 0.516 271 I N -0.594 119.816 120.570 -0.266 0.000 2.315 271 I HA -0.291 3.879 4.170 -0.000 0.000 0.248 271 I C 1.645 177.763 176.117 0.003 0.000 1.117 271 I CA 0.584 61.665 61.300 -0.365 0.000 1.404 271 I CB -0.115 37.559 38.000 -0.542 0.000 1.071 271 I HN 0.446 nan 8.210 nan 0.000 0.419 272 W N 0.330 121.613 121.300 -0.030 0.000 2.388 272 W HA -0.162 4.498 4.660 -0.000 0.000 0.294 272 W C 1.594 178.049 176.519 -0.105 0.000 1.212 272 W CA 0.867 58.206 57.345 -0.011 0.000 1.271 272 W CB -0.826 28.693 29.460 0.100 0.000 1.126 272 W HN 0.167 nan 8.180 nan 0.000 0.535 273 Y N -0.425 120.030 120.300 0.258 0.000 2.746 273 Y HA 0.188 4.738 4.550 -0.000 0.000 0.312 273 Y C 0.300 176.274 175.900 0.123 0.000 1.117 273 Y CA 0.402 58.622 58.100 0.200 0.000 1.324 273 Y CB -0.180 38.403 38.460 0.204 0.000 1.173 273 Y HN -0.376 nan 8.280 nan 0.000 0.529 274 T N -0.165 114.497 114.554 0.180 0.000 3.241 274 T HA 0.124 4.474 4.350 -0.000 0.000 0.387 274 T C 0.850 175.666 174.700 0.194 0.000 1.451 274 T CA -0.427 61.780 62.100 0.179 0.000 1.363 274 T CB 0.383 69.347 68.868 0.160 0.000 1.074 274 T HN 0.377 nan 8.240 nan 0.000 0.598 275 E N 2.058 122.346 120.200 0.147 0.000 2.160 275 E HA -0.241 4.109 4.350 -0.000 0.000 0.237 275 E C 1.801 178.481 176.600 0.134 0.000 1.069 275 E CA 1.767 58.237 56.400 0.117 0.000 0.950 275 E CB -0.213 29.542 29.700 0.093 0.000 0.832 275 E HN 0.595 nan 8.360 nan 0.000 0.496 276 G N -0.014 108.864 108.800 0.131 0.000 3.496 276 G HA2 0.085 4.045 3.960 -0.000 0.000 0.273 276 G HA3 0.085 4.045 3.960 -0.000 0.000 0.273 276 G C -0.728 174.244 174.900 0.121 0.000 1.279 276 G CA -0.645 44.517 45.100 0.104 0.000 1.041 276 G HN 0.131 nan 8.290 nan 0.000 0.539 277 W N 1.344 122.648 121.300 0.006 0.000 2.150 277 W HA 0.495 5.155 4.660 -0.000 0.000 0.341 277 W C 0.271 176.747 176.519 -0.072 0.000 1.276 277 W CA 0.058 57.393 57.345 -0.016 0.000 1.238 277 W CB 0.668 30.128 29.460 0.000 0.000 1.128 277 W HN 0.221 nan 8.180 nan 0.000 0.581 278 Q N 5.472 124.612 119.800 -1.101 0.000 2.435 278 Q HA 0.298 4.637 4.340 -0.000 0.000 0.282 278 Q C -2.498 172.414 176.000 -1.814 0.000 1.020 278 Q CA -2.248 52.906 55.803 -1.080 0.000 0.820 278 Q CB 2.099 30.514 28.738 -0.537 0.000 1.436 278 Q HN 0.246 nan 8.270 nan 0.000 0.395 279 P HA -0.007 nan 4.420 nan 0.000 0.271 279 P C -0.836 176.218 177.300 -0.409 0.000 1.218 279 P CA -0.034 62.537 63.100 -0.881 0.000 0.780 279 P CB 0.627 31.856 31.700 -0.785 0.000 0.901 280 D N 2.497 122.860 120.400 -0.062 0.000 2.359 280 D HA 0.108 4.748 4.640 -0.000 0.000 0.250 280 D C 0.278 176.599 176.300 0.036 0.000 1.264 280 D CA 0.263 54.250 54.000 -0.020 0.000 0.911 280 D CB 0.118 40.949 40.800 0.051 0.000 1.056 280 D HN 0.263 nan 8.370 nan 0.000 0.499 281 E N 0.955 121.137 120.200 -0.030 0.000 2.568 281 E HA 0.144 4.494 4.350 -0.000 0.000 0.262 281 E C 0.471 177.080 176.600 0.015 0.000 0.961 281 E CA -0.034 56.365 56.400 -0.003 0.000 0.945 281 E CB 0.449 30.130 29.700 -0.032 0.000 0.924 281 E HN 0.443 nan 8.360 nan 0.000 0.467 282 A N 0.000 122.838 122.820 0.030 0.000 2.254 282 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 282 A CA 0.000 52.044 52.037 0.011 0.000 0.836 282 A CB 0.000 19.008 19.000 0.013 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486