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 2rjm_1_A DATA FIRST_RESID -2 DATA SEQUENCE AMAPPFFDLK PVSVDLALGE SGTFKCHVTG TAPIKITWAK DNREIRPGGN DATA SEQUENCE YKMTLVENTA TLTVLKVTKG DAGQYTCYAS NVAGKDSCSA QLGVQAPPRF DATA SEQUENCE IKKLEPSRIV KQDEHTRYEC KIGGSPEIKV LWYKDETEIQ ESSKFRMSFV DATA SEQUENCE ESVAVLEMYN LSVEDSGDYT CEAHNAAGSA SSSTSLKVKE PPVFRKKPHP DATA SEQUENCE VETLKGADVH LEcELQGTPP FQVSWHKDKR ELRSGKKYKI MSENFLTSIH DATA SEQUENCE ILNVDSADIG EYQCKASNDV GSYTcVGSIT LKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.578 177.584 -0.009 0.000 1.274 -2 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 -2 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 -1 M N -0.403 119.190 119.600 -0.011 0.000 1.401 -1 M HA 0.440 4.933 4.480 0.021 0.000 0.190 -1 M C 0.053 176.345 176.300 -0.014 0.000 0.856 -1 M CA 1.182 56.475 55.300 -0.012 0.000 0.748 -1 M CB -0.142 32.452 32.600 -0.011 0.000 1.741 -1 M HN 2.299 nan 8.290 nan 0.000 0.687 0 A N 3.630 126.441 122.820 -0.015 0.000 2.260 0 A HA 0.845 5.178 4.320 0.021 0.000 0.314 0 A C -2.666 174.909 177.584 -0.015 0.000 1.257 0 A CA -1.461 50.566 52.037 -0.017 0.000 0.871 0 A CB 0.092 19.081 19.000 -0.018 0.000 1.166 0 A HN 0.361 nan 8.150 nan 0.000 0.522 1 P HA 0.298 nan 4.420 nan 0.000 0.272 1 P C -2.773 174.522 177.300 -0.008 0.000 1.240 1 P CA -1.440 61.656 63.100 -0.007 0.000 0.791 1 P CB -0.328 31.376 31.700 0.007 0.000 0.978 2 P HA 0.234 nan 4.420 nan 0.000 0.272 2 P C -0.951 176.334 177.300 -0.025 0.000 1.223 2 P CA 0.439 63.470 63.100 -0.115 0.000 0.784 2 P CB 0.136 31.695 31.700 -0.235 0.000 0.923 3 F N 2.562 122.359 119.950 -0.255 0.000 2.607 3 F HA 0.450 4.990 4.527 0.022 0.000 0.322 3 F C -1.486 174.185 175.800 -0.214 0.000 1.176 3 F CA -1.137 56.763 58.000 -0.167 0.000 0.977 3 F CB 0.748 39.707 39.000 -0.067 0.000 1.242 3 F HN 0.062 nan 8.300 nan 0.000 0.465 4 F N 5.740 125.232 119.950 -0.763 0.000 2.468 4 F HA 0.168 4.708 4.527 0.021 0.000 0.356 4 F C 1.288 176.637 175.800 -0.750 0.000 1.167 4 F CA -0.136 57.517 58.000 -0.579 0.000 1.135 4 F CB 0.379 39.125 39.000 -0.424 0.000 1.197 4 F HN 0.501 nan 8.300 nan 0.000 0.569 5 D N 1.978 122.272 120.400 -0.176 0.000 2.339 5 D HA 0.039 4.692 4.640 0.021 0.000 0.217 5 D C 0.073 176.412 176.300 0.065 0.000 1.050 5 D CA 0.299 54.296 54.000 -0.004 0.000 0.856 5 D CB 0.260 41.226 40.800 0.277 0.000 0.922 5 D HN 0.294 nan 8.370 nan 0.000 0.518 6 L N 0.119 121.400 121.223 0.097 0.000 2.409 6 L HA 0.430 4.782 4.340 0.021 0.000 0.272 6 L C -1.088 175.814 176.870 0.053 0.000 0.980 6 L CA -0.617 54.272 54.840 0.081 0.000 0.826 6 L CB 1.948 44.078 42.059 0.118 0.000 1.268 6 L HN -0.284 nan 8.230 nan 0.000 0.407 7 K N 5.580 125.972 120.400 -0.013 0.000 2.118 7 K HA 0.615 4.948 4.320 0.021 0.000 0.254 7 K C -2.457 174.120 176.600 -0.038 0.000 0.961 7 K CA -1.722 54.509 56.287 -0.092 0.000 0.876 7 K CB 1.136 33.561 32.500 -0.125 0.000 1.077 7 K HN 0.455 nan 8.250 nan 0.000 0.440 8 P HA 0.126 nan 4.420 nan 0.000 0.276 8 P C -0.746 176.587 177.300 0.056 0.000 1.244 8 P CA -0.458 62.675 63.100 0.056 0.000 0.801 8 P CB 0.749 32.476 31.700 0.045 0.000 1.006 9 V N 1.387 121.403 119.914 0.170 0.000 2.417 9 V HA 0.158 4.290 4.120 0.021 0.000 0.291 9 V C 0.613 176.855 176.094 0.247 0.000 1.024 9 V CA -0.418 61.966 62.300 0.140 0.000 0.861 9 V CB 1.209 33.094 31.823 0.105 0.000 0.985 9 V HN 0.558 nan 8.190 nan 0.000 0.436 10 S N 3.183 118.981 115.700 0.163 0.000 2.558 10 S HA 0.347 4.829 4.470 0.021 0.000 0.288 10 S C -0.186 174.530 174.600 0.193 0.000 1.318 10 S CA 0.027 58.353 58.200 0.210 0.000 1.056 10 S CB 1.140 64.400 63.200 0.100 0.000 0.853 10 S HN 0.621 nan 8.310 nan 0.000 0.505 11 V N 2.537 122.576 119.914 0.210 0.000 3.114 11 V HA 0.444 4.577 4.120 0.021 0.000 0.308 11 V C -1.653 174.475 176.094 0.057 0.000 1.168 11 V CA -0.895 61.448 62.300 0.072 0.000 1.015 11 V CB 2.486 34.282 31.823 -0.046 0.000 1.050 11 V HN 0.837 nan 8.190 nan 0.000 0.433 12 D N 4.381 124.795 120.400 0.023 0.000 2.308 12 D HA 0.588 5.240 4.640 0.021 0.000 0.242 12 D C -0.843 175.452 176.300 -0.007 0.000 1.059 12 D CA 0.062 54.075 54.000 0.022 0.000 0.830 12 D CB 2.061 42.876 40.800 0.025 0.000 1.161 12 D HN 0.354 nan 8.370 nan 0.000 0.494 13 L N 1.054 122.271 121.223 -0.010 0.000 2.354 13 L HA 0.617 4.970 4.340 0.021 0.000 0.269 13 L C 0.308 177.172 176.870 -0.010 0.000 1.005 13 L CA -1.173 53.650 54.840 -0.029 0.000 0.819 13 L CB 1.903 43.924 42.059 -0.064 0.000 1.311 13 L HN 0.310 nan 8.230 nan 0.000 0.423 14 A N 2.928 125.740 122.820 -0.013 0.000 2.440 14 A HA 0.406 4.739 4.320 0.021 0.000 0.251 14 A C 0.068 177.649 177.584 -0.005 0.000 1.089 14 A CA -0.391 51.644 52.037 -0.004 0.000 0.779 14 A CB 0.022 19.020 19.000 -0.004 0.000 1.022 14 A HN 0.691 nan 8.150 nan 0.000 0.492 15 L N 1.843 123.068 121.223 0.004 0.000 2.667 15 L HA 0.039 4.391 4.340 0.021 0.000 0.296 15 L C 1.678 178.544 176.870 -0.007 0.000 1.252 15 L CA 1.675 56.517 54.840 0.003 0.000 0.891 15 L CB -0.125 41.938 42.059 0.007 0.000 1.141 15 L HN 1.288 nan 8.230 nan 0.000 0.501 16 G N 1.729 110.522 108.800 -0.012 0.000 2.299 16 G HA2 -0.236 3.736 3.960 0.021 0.000 0.237 16 G HA3 -0.236 3.736 3.960 0.021 0.000 0.237 16 G C 0.389 175.272 174.900 -0.028 0.000 1.027 16 G CA 0.259 45.347 45.100 -0.019 0.000 0.619 16 G HN 0.619 nan 8.290 nan 0.000 0.513 17 E N 0.344 120.525 120.200 -0.031 0.000 3.188 17 E HA 0.650 5.012 4.350 0.021 0.000 0.262 17 E C 0.577 177.143 176.600 -0.056 0.000 1.341 17 E CA 0.154 56.528 56.400 -0.042 0.000 1.140 17 E CB 0.894 30.569 29.700 -0.042 0.000 1.306 17 E HN 0.650 nan 8.360 nan 0.000 0.694 18 S N -1.445 114.211 115.700 -0.074 0.000 2.607 18 S HA 0.845 5.328 4.470 0.021 0.000 0.273 18 S C -0.429 174.089 174.600 -0.138 0.000 1.148 18 S CA -0.528 57.614 58.200 -0.098 0.000 0.833 18 S CB 2.112 65.259 63.200 -0.087 0.000 1.130 18 S HN 0.691 nan 8.310 nan 0.000 0.470 19 G N -0.288 108.392 108.800 -0.200 0.000 2.608 19 G HA2 0.643 4.616 3.960 0.021 0.000 0.291 19 G HA3 0.643 4.616 3.960 0.021 0.000 0.291 19 G C -1.706 172.972 174.900 -0.370 0.000 1.425 19 G CA -0.630 44.307 45.100 -0.270 0.000 0.787 19 G HN 0.848 nan 8.290 nan 0.000 0.484 20 T N 0.512 114.820 114.554 -0.409 0.000 2.881 20 T HA 0.581 4.944 4.350 0.021 0.000 0.290 20 T C -1.273 173.176 174.700 -0.418 0.000 1.000 20 T CA -0.184 61.697 62.100 -0.364 0.000 0.978 20 T CB 1.117 69.880 68.868 -0.175 0.000 0.997 20 T HN 0.294 nan 8.240 nan 0.000 0.443 21 F N 2.453 122.314 119.950 -0.149 0.000 2.399 21 F HA 0.659 5.196 4.527 0.016 0.000 0.334 21 F C 0.608 176.454 175.800 0.076 0.000 1.097 21 F CA -0.897 57.081 58.000 -0.035 0.000 1.076 21 F CB 1.254 40.252 39.000 -0.003 0.000 1.162 21 F HN 0.283 nan 8.300 nan 0.000 0.495 22 K N 3.095 123.695 120.400 0.334 0.000 2.513 22 K HA 0.748 5.080 4.320 0.021 0.000 0.251 22 K C -1.583 175.158 176.600 0.234 0.000 0.939 22 K CA -0.506 55.941 56.287 0.265 0.000 0.793 22 K CB 1.557 34.151 32.500 0.158 0.000 1.241 22 K HN 0.917 nan 8.250 nan 0.000 0.431 23 C N 0.511 119.956 119.300 0.242 0.000 3.291 23 C HA 0.700 5.173 4.460 0.021 0.000 0.316 23 C C -1.166 173.992 174.990 0.280 0.000 1.391 23 C CA -0.988 58.144 59.018 0.189 0.000 1.394 23 C CB 0.890 28.640 27.740 0.016 0.000 1.744 23 C HN 1.078 nan 8.230 nan 0.000 0.461 24 H N -0.682 118.501 119.070 0.188 0.000 2.679 24 H HA 0.784 5.353 4.556 0.021 0.000 0.360 24 H C -1.349 174.031 175.328 0.087 0.000 1.105 24 H CA -0.460 55.666 56.048 0.129 0.000 1.196 24 H CB 1.872 31.681 29.762 0.079 0.000 1.636 24 H HN 0.876 nan 8.280 nan 0.000 0.531 25 V N 4.356 124.008 119.914 -0.437 0.000 2.815 25 V HA 0.661 4.794 4.120 0.021 0.000 0.314 25 V C -0.506 175.359 176.094 -0.383 0.000 1.064 25 V CA 0.142 62.144 62.300 -0.496 0.000 0.952 25 V CB 2.061 33.422 31.823 -0.769 0.000 1.020 25 V HN 1.083 nan 8.190 nan 0.000 0.439 26 T N 1.706 116.157 114.554 -0.172 0.000 2.926 26 T HA 0.991 5.354 4.350 0.021 0.000 0.289 26 T C -0.091 174.577 174.700 -0.054 0.000 1.054 26 T CA -0.112 61.963 62.100 -0.042 0.000 1.015 26 T CB 1.659 70.599 68.868 0.119 0.000 1.167 26 T HN 2.097 nan 8.240 nan 0.000 0.526 27 G N 0.176 108.958 108.800 -0.029 0.000 2.361 27 G HA2 0.323 4.296 3.960 0.021 0.000 0.331 27 G HA3 0.323 4.296 3.960 0.021 0.000 0.331 27 G C -0.690 174.189 174.900 -0.034 0.000 1.324 27 G CA -0.617 44.465 45.100 -0.030 0.000 0.984 27 G HN 0.897 nan 8.290 nan 0.000 0.586 28 T N 1.218 115.755 114.554 -0.029 0.000 2.870 28 T HA 0.565 4.927 4.350 0.021 0.000 0.300 28 T C 0.969 175.651 174.700 -0.030 0.000 0.989 28 T CA 0.891 62.977 62.100 -0.024 0.000 1.139 28 T CB 1.033 69.891 68.868 -0.018 0.000 0.920 28 T HN 1.541 nan 8.240 nan 0.000 0.537 29 A N 5.367 128.173 122.820 -0.024 0.000 2.322 29 A HA 0.618 4.950 4.320 0.021 0.000 0.269 29 A C -1.690 175.884 177.584 -0.017 0.000 1.094 29 A CA -1.303 50.720 52.037 -0.024 0.000 0.807 29 A CB -0.274 18.715 19.000 -0.018 0.000 1.047 29 A HN 0.661 nan 8.150 nan 0.000 0.487 30 P HA 0.476 nan 4.420 nan 0.000 0.284 30 P C -1.044 176.239 177.300 -0.029 0.000 1.253 30 P CA -0.075 63.014 63.100 -0.018 0.000 0.800 30 P CB 0.778 32.473 31.700 -0.008 0.000 0.961 31 I N 2.190 122.734 120.570 -0.044 0.000 2.321 31 I HA 0.247 4.429 4.170 0.021 0.000 0.291 31 I C 0.962 177.056 176.117 -0.038 0.000 0.998 31 I CA -0.812 60.451 61.300 -0.061 0.000 1.227 31 I CB 1.133 39.063 38.000 -0.116 0.000 1.368 31 I HN 0.257 nan 8.210 nan 0.000 0.466 32 K N 7.162 127.550 120.400 -0.021 0.000 2.298 32 K HA 0.386 4.718 4.320 0.021 0.000 0.280 32 K C -0.909 175.698 176.600 0.012 0.000 1.032 32 K CA -0.320 55.969 56.287 0.004 0.000 0.958 32 K CB 0.804 33.310 32.500 0.010 0.000 0.978 32 K HN 0.481 nan 8.250 nan 0.000 0.472 33 I N 4.227 124.821 120.570 0.039 0.000 2.406 33 I HA 0.164 4.346 4.170 0.021 0.000 0.290 33 I C 0.232 176.404 176.117 0.092 0.000 0.999 33 I CA -0.441 60.889 61.300 0.049 0.000 1.124 33 I CB 1.447 39.489 38.000 0.070 0.000 1.289 33 I HN 0.744 nan 8.210 nan 0.000 0.441 34 T N 1.693 116.293 114.554 0.077 0.000 2.907 34 T HA 0.674 5.036 4.350 0.021 0.000 0.292 34 T C -1.241 173.532 174.700 0.121 0.000 1.043 34 T CA -0.619 61.573 62.100 0.154 0.000 1.003 34 T CB 1.877 70.819 68.868 0.123 0.000 1.084 34 T HN 0.374 nan 8.240 nan 0.000 0.483 35 W N 0.548 121.929 121.300 0.136 0.000 2.719 35 W HA 0.793 5.465 4.660 0.019 0.000 0.352 35 W C -0.176 176.401 176.519 0.098 0.000 1.085 35 W CA -0.744 56.672 57.345 0.118 0.000 1.187 35 W CB 2.143 31.650 29.460 0.079 0.000 1.417 35 W HN 1.075 nan 8.180 nan 0.000 0.557 36 A N 2.096 125.116 122.820 0.334 0.000 2.475 36 A HA 0.688 5.020 4.320 0.021 0.000 0.301 36 A C -1.528 176.033 177.584 -0.038 0.000 1.059 36 A CA -0.961 51.164 52.037 0.146 0.000 0.710 36 A CB 1.955 21.074 19.000 0.197 0.000 1.288 36 A HN 0.511 nan 8.150 nan 0.000 0.408 37 K N 2.000 122.277 120.400 -0.205 0.000 2.394 37 K HA 0.342 4.675 4.320 0.021 0.000 0.260 37 K C -1.026 175.411 176.600 -0.272 0.000 0.967 37 K CA -0.311 55.680 56.287 -0.494 0.000 0.855 37 K CB 0.622 32.699 32.500 -0.705 0.000 1.101 37 K HN 0.723 nan 8.250 nan 0.000 0.433 38 D N 3.840 124.099 120.400 -0.235 0.000 2.686 38 D HA -0.242 4.410 4.640 0.021 0.000 0.235 38 D C -0.086 176.175 176.300 -0.066 0.000 1.160 38 D CA 1.540 55.468 54.000 -0.120 0.000 0.645 38 D CB -1.099 39.640 40.800 -0.101 0.000 1.039 38 D HN 1.047 nan 8.370 nan 0.000 0.423 39 N N -2.271 116.406 118.700 -0.039 0.000 2.967 39 N HA -0.285 4.468 4.740 0.021 0.000 0.218 39 N C 0.510 176.012 175.510 -0.012 0.000 0.870 39 N CA 1.097 54.148 53.050 0.001 0.000 1.030 39 N CB -0.500 37.984 38.487 -0.005 0.000 1.027 39 N HN 0.340 nan 8.380 nan 0.000 0.603 40 R N 2.570 123.053 120.500 -0.029 0.000 2.267 40 R HA 0.148 4.500 4.340 0.021 0.000 0.319 40 R C -0.062 176.239 176.300 0.002 0.000 1.067 40 R CA -0.128 55.963 56.100 -0.016 0.000 0.936 40 R CB 0.630 30.921 30.300 -0.015 0.000 1.006 40 R HN 0.154 nan 8.270 nan 0.000 0.452 41 E N 4.373 124.582 120.200 0.015 0.000 2.529 41 E HA -0.091 4.271 4.350 0.021 0.000 0.259 41 E C -0.565 176.078 176.600 0.071 0.000 0.966 41 E CA 0.126 56.555 56.400 0.048 0.000 0.937 41 E CB 0.529 30.250 29.700 0.035 0.000 0.923 41 E HN 0.490 nan 8.360 nan 0.000 0.468 42 I N 5.654 126.291 120.570 0.111 0.000 2.352 42 I HA 0.187 4.369 4.170 0.021 0.000 0.290 42 I C 0.611 176.816 176.117 0.147 0.000 1.036 42 I CA -0.139 61.236 61.300 0.125 0.000 1.336 42 I CB 0.777 38.835 38.000 0.097 0.000 1.407 42 I HN 0.414 nan 8.210 nan 0.000 0.497 43 R N 6.768 127.356 120.500 0.146 0.000 2.604 43 R HA 0.513 4.865 4.340 0.021 0.000 0.287 43 R C -2.286 174.084 176.300 0.118 0.000 0.970 43 R CA -1.654 54.515 56.100 0.116 0.000 0.946 43 R CB 1.078 31.430 30.300 0.087 0.000 1.127 43 R HN 0.379 nan 8.270 nan 0.000 0.473 44 P HA 0.117 nan 4.420 nan 0.000 0.272 44 P C 0.411 177.740 177.300 0.049 0.000 1.230 44 P CA -0.005 63.138 63.100 0.070 0.000 0.788 44 P CB 0.700 32.434 31.700 0.057 0.000 0.949 45 G N -0.829 107.988 108.800 0.029 0.000 2.176 45 G HA2 -0.079 3.893 3.960 0.021 0.000 0.232 45 G HA3 -0.079 3.893 3.960 0.021 0.000 0.232 45 G C 0.419 175.311 174.900 -0.014 0.000 0.986 45 G CA 0.059 45.163 45.100 0.008 0.000 0.643 45 G HN 0.921 nan 8.290 nan 0.000 0.522 46 G N -0.108 108.676 108.800 -0.027 0.000 3.194 46 G HA2 0.437 4.410 3.960 0.021 0.000 0.160 46 G HA3 0.437 4.410 3.960 0.021 0.000 0.160 46 G C 0.736 175.529 174.900 -0.179 0.000 1.267 46 G CA 0.671 45.715 45.100 -0.092 0.000 0.962 46 G HN 0.346 nan 8.290 nan 0.000 0.612 47 N N -1.131 117.341 118.700 -0.379 0.000 2.461 47 N HA 0.103 4.856 4.740 0.021 0.000 0.188 47 N C -0.911 174.289 175.510 -0.517 0.000 1.134 47 N CA 0.014 52.776 53.050 -0.480 0.000 0.878 47 N CB -0.065 38.071 38.487 -0.585 0.000 0.972 47 N HN 0.297 nan 8.380 nan 0.000 0.456 48 Y N 0.137 120.434 120.300 -0.005 0.000 2.328 48 Y HA 0.427 4.981 4.550 0.007 0.000 0.336 48 Y C 0.037 175.901 175.900 -0.061 0.000 0.960 48 Y CA -1.230 56.851 58.100 -0.032 0.000 1.134 48 Y CB 1.233 39.699 38.460 0.009 0.000 1.166 48 Y HN -0.239 nan 8.280 nan 0.000 0.464 49 K N 4.370 124.794 120.400 0.040 0.000 2.358 49 K HA 0.647 4.980 4.320 0.021 0.000 0.260 49 K C -1.320 175.241 176.600 -0.065 0.000 0.956 49 K CA -0.489 55.792 56.287 -0.010 0.000 0.834 49 K CB 0.854 33.340 32.500 -0.024 0.000 1.102 49 K HN 0.778 nan 8.250 nan 0.000 0.431 50 M N 2.588 122.160 119.600 -0.047 0.000 2.404 50 M HA 0.287 4.779 4.480 0.021 0.000 0.338 50 M C -0.295 176.019 176.300 0.024 0.000 1.150 50 M CA -0.521 54.738 55.300 -0.069 0.000 1.016 50 M CB 2.163 34.748 32.600 -0.025 0.000 1.672 50 M HN 0.720 nan 8.290 nan 0.000 0.448 51 T N 0.834 115.424 114.554 0.060 0.000 2.906 51 T HA 0.783 5.145 4.350 0.021 0.000 0.295 51 T C -1.433 173.357 174.700 0.150 0.000 1.061 51 T CA -0.890 61.264 62.100 0.090 0.000 1.000 51 T CB 1.708 70.612 68.868 0.061 0.000 1.103 51 T HN 0.542 nan 8.240 nan 0.000 0.486 52 L N 3.430 124.730 121.223 0.127 0.000 2.504 52 L HA 0.689 5.041 4.340 0.021 0.000 0.265 52 L C -1.065 175.858 176.870 0.090 0.000 0.975 52 L CA -0.712 54.207 54.840 0.131 0.000 0.864 52 L CB 1.490 43.628 42.059 0.131 0.000 1.212 52 L HN 0.875 nan 8.230 nan 0.000 0.416 53 V N 1.540 121.506 119.914 0.087 0.000 2.443 53 V HA 0.616 4.748 4.120 0.021 0.000 0.293 53 V C -0.094 176.040 176.094 0.067 0.000 1.021 53 V CA -0.528 61.813 62.300 0.068 0.000 0.848 53 V CB 1.250 33.111 31.823 0.065 0.000 0.998 53 V HN 0.821 nan 8.190 nan 0.000 0.424 54 E N 3.949 124.178 120.200 0.048 0.000 2.210 54 E HA -0.274 4.088 4.350 0.021 0.000 0.201 54 E C 0.483 177.096 176.600 0.022 0.000 1.339 54 E CA 0.618 57.044 56.400 0.043 0.000 0.699 54 E CB -1.222 28.517 29.700 0.065 0.000 1.126 54 E HN 1.030 nan 8.360 nan 0.000 0.355 55 N N -2.424 116.251 118.700 -0.041 0.000 2.936 55 N HA -0.141 4.611 4.740 0.021 0.000 0.236 55 N C -0.574 174.809 175.510 -0.212 0.000 0.930 55 N CA 1.954 54.888 53.050 -0.194 0.000 0.966 55 N CB -1.171 37.104 38.487 -0.353 0.000 1.090 55 N HN 0.364 nan 8.380 nan 0.000 0.592 56 T N 0.495 115.073 114.554 0.039 0.000 2.733 56 T HA 0.685 5.047 4.350 0.021 0.000 0.294 56 T C 0.318 175.119 174.700 0.168 0.000 0.956 56 T CA 0.019 62.217 62.100 0.162 0.000 0.987 56 T CB 1.473 70.469 68.868 0.215 0.000 0.920 56 T HN 0.344 nan 8.240 nan 0.000 0.470 57 A N 3.390 126.351 122.820 0.234 0.000 2.317 57 A HA 0.812 5.145 4.320 0.021 0.000 0.327 57 A C 0.429 178.283 177.584 0.450 0.000 1.178 57 A CA -0.789 51.460 52.037 0.353 0.000 0.817 57 A CB 0.777 20.010 19.000 0.389 0.000 1.189 57 A HN 0.799 nan 8.150 nan 0.000 0.489 58 T N -0.202 114.573 114.554 0.367 0.000 2.907 58 T HA 0.687 5.049 4.350 0.021 0.000 0.292 58 T C -0.878 173.735 174.700 -0.145 0.000 1.043 58 T CA -0.603 61.615 62.100 0.197 0.000 1.003 58 T CB 1.269 70.188 68.868 0.084 0.000 1.084 58 T HN 0.889 nan 8.240 nan 0.000 0.483 59 L N 1.757 122.715 121.223 -0.442 0.000 2.406 59 L HA 0.669 5.021 4.340 0.021 0.000 0.272 59 L C -0.837 175.827 176.870 -0.344 0.000 0.980 59 L CA -0.277 54.156 54.840 -0.679 0.000 0.831 59 L CB 2.117 43.316 42.059 -1.433 0.000 1.253 59 L HN 0.927 nan 8.230 nan 0.000 0.406 60 T N 3.901 118.322 114.554 -0.220 0.000 2.771 60 T HA 0.428 4.790 4.350 0.021 0.000 0.281 60 T C -0.440 174.213 174.700 -0.079 0.000 0.982 60 T CA -0.357 61.642 62.100 -0.168 0.000 0.978 60 T CB 1.660 70.458 68.868 -0.117 0.000 0.930 60 T HN 0.266 nan 8.240 nan 0.000 0.447 61 V N 5.665 125.518 119.914 -0.101 0.000 2.385 61 V HA 0.200 4.332 4.120 0.021 0.000 0.269 61 V C 1.290 177.347 176.094 -0.061 0.000 1.043 61 V CA -0.179 62.133 62.300 0.021 0.000 0.906 61 V CB 0.628 32.456 31.823 0.009 0.000 0.995 61 V HN 0.856 nan 8.190 nan 0.000 0.467 62 L N 3.289 124.467 121.223 -0.076 0.000 2.044 62 L HA 0.123 4.475 4.340 0.021 0.000 0.205 62 L C 1.287 178.112 176.870 -0.075 0.000 1.075 62 L CA 1.255 56.046 54.840 -0.082 0.000 0.747 62 L CB 0.002 42.009 42.059 -0.087 0.000 0.903 62 L HN 0.517 nan 8.230 nan 0.000 0.435 63 K N 0.388 120.741 120.400 -0.079 0.000 2.613 63 K HA 0.318 4.651 4.320 0.021 0.000 0.248 63 K C -1.220 175.352 176.600 -0.047 0.000 0.959 63 K CA -0.458 55.794 56.287 -0.059 0.000 0.855 63 K CB 1.972 34.438 32.500 -0.057 0.000 1.143 63 K HN -0.262 nan 8.250 nan 0.000 0.437 64 V N 4.108 124.004 119.914 -0.030 0.000 2.529 64 V HA 0.079 4.211 4.120 0.021 0.000 0.292 64 V C 0.580 176.678 176.094 0.007 0.000 1.028 64 V CA 0.225 62.524 62.300 -0.001 0.000 1.074 64 V CB 0.757 32.578 31.823 -0.003 0.000 0.958 64 V HN 0.938 nan 8.190 nan 0.000 0.481 65 T N 1.657 116.227 114.554 0.027 0.000 2.940 65 T HA 0.418 4.781 4.350 0.021 0.000 0.288 65 T C 1.004 175.735 174.700 0.051 0.000 1.045 65 T CA -0.638 61.478 62.100 0.027 0.000 1.018 65 T CB 1.641 70.520 68.868 0.017 0.000 1.151 65 T HN 0.681 nan 8.240 nan 0.000 0.529 66 K N 0.327 120.753 120.400 0.043 0.000 2.160 66 K HA -0.061 4.272 4.320 0.021 0.000 0.206 66 K C 2.040 178.681 176.600 0.070 0.000 1.047 66 K CA 1.743 58.061 56.287 0.051 0.000 0.930 66 K CB -1.080 31.442 32.500 0.038 0.000 0.720 66 K HN 0.696 nan 8.250 nan 0.000 0.450 67 G N 1.284 110.127 108.800 0.071 0.000 2.559 67 G HA2 -0.171 3.801 3.960 0.021 0.000 0.216 67 G HA3 -0.171 3.801 3.960 0.021 0.000 0.216 67 G C 0.815 175.795 174.900 0.134 0.000 1.126 67 G CA 0.533 45.683 45.100 0.083 0.000 0.778 67 G HN 0.314 nan 8.290 nan 0.000 0.543 68 D N 0.635 121.139 120.400 0.174 0.000 2.348 68 D HA 0.175 4.827 4.640 0.021 0.000 0.211 68 D C 1.713 178.198 176.300 0.310 0.000 0.998 68 D CA 0.266 54.447 54.000 0.301 0.000 0.873 68 D CB 0.190 41.180 40.800 0.317 0.000 0.925 68 D HN 0.285 nan 8.370 nan 0.000 0.524 69 A N 0.451 123.390 122.820 0.199 0.000 2.531 69 A HA 0.486 4.818 4.320 0.021 0.000 0.236 69 A C 1.005 178.684 177.584 0.158 0.000 1.062 69 A CA 0.949 53.097 52.037 0.185 0.000 0.760 69 A CB 0.222 19.290 19.000 0.113 0.000 0.995 69 A HN 0.289 nan 8.150 nan 0.000 0.501 70 G N 0.236 109.145 108.800 0.181 0.000 2.352 70 G HA2 0.350 4.323 3.960 0.021 0.000 0.283 70 G HA3 0.350 4.323 3.960 0.021 0.000 0.283 70 G C -0.933 174.007 174.900 0.066 0.000 1.308 70 G CA -0.267 44.864 45.100 0.051 0.000 0.892 70 G HN 1.003 nan 8.290 nan 0.000 0.504 71 Q N -0.169 119.593 119.800 -0.063 0.000 2.296 71 Q HA 0.606 4.958 4.340 0.021 0.000 0.257 71 Q C -1.272 174.620 176.000 -0.181 0.000 0.942 71 Q CA -0.532 55.235 55.803 -0.059 0.000 0.939 71 Q CB 0.603 29.296 28.738 -0.074 0.000 1.198 71 Q HN 0.465 nan 8.270 nan 0.000 0.429 72 Y N 2.198 122.373 120.300 -0.209 0.000 2.326 72 Y HA 0.330 4.893 4.550 0.022 0.000 0.337 72 Y C -0.029 175.746 175.900 -0.208 0.000 1.023 72 Y CA -0.547 57.439 58.100 -0.190 0.000 1.143 72 Y CB 1.931 40.216 38.460 -0.290 0.000 1.183 72 Y HN 0.445 nan 8.280 nan 0.000 0.485 73 T N 3.077 117.623 114.554 -0.013 0.000 2.812 73 T HA 0.222 4.585 4.350 0.021 0.000 0.282 73 T C -1.102 173.339 174.700 -0.433 0.000 0.990 73 T CA -0.561 61.360 62.100 -0.299 0.000 0.960 73 T CB 0.879 69.541 68.868 -0.343 0.000 0.948 73 T HN 0.730 nan 8.240 nan 0.000 0.438 74 C N 5.358 124.106 119.300 -0.919 0.000 2.285 74 C HA 0.630 5.103 4.460 0.021 0.000 0.335 74 C C -0.765 173.726 174.990 -0.831 0.000 1.267 74 C CA -0.724 57.533 59.018 -1.269 0.000 1.762 74 C CB -1.566 25.093 27.740 -1.802 0.000 2.365 74 C HN 0.840 nan 8.230 nan 0.000 0.527 75 Y N 3.805 123.918 120.300 -0.311 0.000 2.323 75 Y HA 0.572 5.133 4.550 0.019 0.000 0.331 75 Y C 0.646 176.571 175.900 0.041 0.000 1.092 75 Y CA -0.076 57.988 58.100 -0.060 0.000 1.150 75 Y CB 1.304 39.725 38.460 -0.065 0.000 1.200 75 Y HN 0.859 nan 8.280 nan 0.000 0.472 76 A N 2.201 125.155 122.820 0.223 0.000 2.365 76 A HA 0.828 5.160 4.320 0.021 0.000 0.318 76 A C -0.758 176.830 177.584 0.006 0.000 1.091 76 A CA -0.508 51.529 52.037 0.000 0.000 0.763 76 A CB 0.994 19.767 19.000 -0.377 0.000 1.248 76 A HN 0.723 nan 8.150 nan 0.000 0.442 77 S N 1.601 117.291 115.700 -0.016 0.000 2.536 77 S HA 0.797 5.279 4.470 0.021 0.000 0.271 77 S C -0.872 173.712 174.600 -0.027 0.000 1.134 77 S CA -0.673 57.520 58.200 -0.010 0.000 0.897 77 S CB 1.659 64.866 63.200 0.011 0.000 1.094 77 S HN 1.318 nan 8.310 nan 0.000 0.473 78 N N 0.372 119.056 118.700 -0.026 0.000 3.387 78 N HA 0.414 5.167 4.740 0.021 0.000 0.322 78 N C 0.629 176.130 175.510 -0.015 0.000 1.588 78 N CA -0.694 52.341 53.050 -0.024 0.000 0.778 78 N CB -0.270 38.197 38.487 -0.033 0.000 1.883 78 N HN 0.333 nan 8.380 nan 0.000 0.628 79 V N -0.359 119.547 119.914 -0.013 0.000 2.490 79 V HA -0.089 4.044 4.120 0.021 0.000 0.250 79 V C 2.213 178.302 176.094 -0.008 0.000 1.061 79 V CA 2.393 64.688 62.300 -0.010 0.000 1.064 79 V CB -1.495 30.322 31.823 -0.009 0.000 0.670 79 V HN 0.828 nan 8.190 nan 0.000 0.461 80 A N -1.118 121.696 122.820 -0.010 0.000 2.072 80 A HA 0.502 4.834 4.320 0.021 0.000 0.216 80 A C 1.251 178.832 177.584 -0.004 0.000 1.156 80 A CA 1.369 53.402 52.037 -0.008 0.000 0.701 80 A CB -0.099 18.895 19.000 -0.010 0.000 0.816 80 A HN 0.784 nan 8.150 nan 0.000 0.458 81 G N -1.389 107.409 108.800 -0.004 0.000 2.367 81 G HA2 0.436 4.408 3.960 0.021 0.000 0.272 81 G HA3 0.436 4.408 3.960 0.021 0.000 0.272 81 G C -1.633 173.271 174.900 0.007 0.000 1.271 81 G CA -0.651 44.452 45.100 0.005 0.000 0.893 81 G HN 0.189 nan 8.290 nan 0.000 0.485 82 K N -0.258 120.155 120.400 0.022 0.000 2.546 82 K HA 0.592 4.924 4.320 0.021 0.000 0.264 82 K C -1.985 174.648 176.600 0.054 0.000 0.937 82 K CA -0.849 55.462 56.287 0.040 0.000 0.833 82 K CB 2.910 35.452 32.500 0.068 0.000 1.378 82 K HN 0.523 nan 8.250 nan 0.000 0.432 83 D N 0.245 120.681 120.400 0.059 0.000 2.559 83 D HA 0.558 5.210 4.640 0.021 0.000 0.250 83 D C -1.485 174.951 176.300 0.227 0.000 1.135 83 D CA -0.161 53.910 54.000 0.118 0.000 0.955 83 D CB 2.182 43.013 40.800 0.053 0.000 1.442 83 D HN 0.514 nan 8.370 nan 0.000 0.471 84 S N -0.738 115.037 115.700 0.126 0.000 2.596 84 S HA 0.797 5.280 4.470 0.021 0.000 0.270 84 S C -0.854 173.476 174.600 -0.451 0.000 1.155 84 S CA -0.739 57.327 58.200 -0.223 0.000 0.827 84 S CB 0.631 63.448 63.200 -0.638 0.000 1.130 84 S HN 0.988 nan 8.310 nan 0.000 0.467 85 C N -0.008 118.774 119.300 -0.864 0.000 3.173 85 C HA 0.968 5.440 4.460 0.021 0.000 0.310 85 C C -0.504 174.107 174.990 -0.631 0.000 1.306 85 C CA -0.492 58.103 59.018 -0.705 0.000 1.426 85 C CB 0.887 28.120 27.740 -0.845 0.000 1.800 85 C HN 0.935 nan 8.230 nan 0.000 0.470 86 S N 0.198 115.645 115.700 -0.422 0.000 2.549 86 S HA 0.976 5.459 4.470 0.021 0.000 0.280 86 S C -0.473 173.955 174.600 -0.286 0.000 1.109 86 S CA -0.020 57.977 58.200 -0.338 0.000 0.905 86 S CB 1.814 64.865 63.200 -0.248 0.000 1.081 86 S HN 1.690 nan 8.310 nan 0.000 0.477 87 A N 1.471 124.086 122.820 -0.341 0.000 2.566 87 A HA 0.837 5.170 4.320 0.021 0.000 0.292 87 A C -1.427 176.019 177.584 -0.229 0.000 1.112 87 A CA -0.681 51.172 52.037 -0.308 0.000 0.707 87 A CB 1.665 20.395 19.000 -0.450 0.000 1.302 87 A HN 0.566 nan 8.150 nan 0.000 0.409 88 Q N -0.057 119.726 119.800 -0.029 0.000 2.256 88 Q HA 0.633 4.985 4.340 0.021 0.000 0.257 88 Q C -1.532 174.627 176.000 0.266 0.000 0.936 88 Q CA -0.402 55.461 55.803 0.100 0.000 0.903 88 Q CB 1.533 30.315 28.738 0.074 0.000 1.263 88 Q HN 0.731 nan 8.270 nan 0.000 0.440 89 L N 3.184 124.625 121.223 0.364 0.000 2.287 89 L HA 0.808 5.161 4.340 0.021 0.000 0.287 89 L C -0.330 176.665 176.870 0.209 0.000 1.022 89 L CA 0.050 55.096 54.840 0.343 0.000 0.814 89 L CB 1.307 43.599 42.059 0.389 0.000 1.217 89 L HN 0.645 nan 8.230 nan 0.000 0.420 90 G N 4.385 113.267 108.800 0.136 0.000 2.371 90 G HA2 0.583 4.555 3.960 0.021 0.000 0.326 90 G HA3 0.583 4.555 3.960 0.021 0.000 0.326 90 G C -1.404 173.540 174.900 0.074 0.000 1.127 90 G CA -0.463 44.693 45.100 0.093 0.000 0.885 90 G HN 0.481 nan 8.290 nan 0.000 0.477 91 V N 2.051 122.005 119.914 0.067 0.000 2.448 91 V HA 0.312 4.444 4.120 0.021 0.000 0.295 91 V C -0.168 175.948 176.094 0.037 0.000 1.025 91 V CA -0.641 61.689 62.300 0.051 0.000 0.859 91 V CB 1.436 33.296 31.823 0.062 0.000 0.988 91 V HN 0.803 nan 8.190 nan 0.000 0.431 92 Q N 3.024 122.840 119.800 0.026 0.000 2.278 92 Q HA 0.707 5.059 4.340 0.021 0.000 0.257 92 Q C -0.078 175.933 176.000 0.018 0.000 0.928 92 Q CA -0.229 55.587 55.803 0.021 0.000 0.932 92 Q CB 1.885 30.634 28.738 0.018 0.000 1.221 92 Q HN 0.909 nan 8.270 nan 0.000 0.434 93 A N 4.586 127.417 122.820 0.017 0.000 2.306 93 A HA 0.671 5.003 4.320 0.021 0.000 0.314 93 A C -2.304 175.287 177.584 0.012 0.000 1.164 93 A CA -1.615 50.431 52.037 0.015 0.000 0.822 93 A CB 0.307 19.317 19.000 0.015 0.000 1.130 93 A HN 0.475 nan 8.150 nan 0.000 0.496 94 P HA 0.314 nan 4.420 nan 0.000 0.274 94 P C -2.749 174.553 177.300 0.004 0.000 1.256 94 P CA -1.438 61.670 63.100 0.014 0.000 0.795 94 P CB -0.492 31.219 31.700 0.019 0.000 1.038 95 P HA 0.202 nan 4.420 nan 0.000 0.272 95 P C -0.313 176.973 177.300 -0.023 0.000 1.223 95 P CA 0.226 63.295 63.100 -0.052 0.000 0.784 95 P CB 0.367 32.012 31.700 -0.091 0.000 0.923 96 R N 1.753 122.217 120.500 -0.061 0.000 2.584 96 R HA 0.435 4.787 4.340 0.021 0.000 0.276 96 R C -1.578 174.708 176.300 -0.023 0.000 1.046 96 R CA -0.704 55.413 56.100 0.029 0.000 0.906 96 R CB 0.684 31.009 30.300 0.041 0.000 1.215 96 R HN 0.157 nan 8.270 nan 0.000 0.449 97 F N 4.189 124.135 119.950 -0.007 0.000 2.434 97 F HA 0.275 4.814 4.527 0.020 0.000 0.358 97 F C 1.563 177.372 175.800 0.015 0.000 1.136 97 F CA -0.405 57.595 58.000 -0.001 0.000 1.157 97 F CB 0.818 39.807 39.000 -0.018 0.000 1.167 97 F HN 0.499 nan 8.300 nan 0.000 0.539 98 I N 1.763 122.391 120.570 0.096 0.000 2.252 98 I HA -0.173 4.009 4.170 0.021 0.000 0.245 98 I C 1.078 177.269 176.117 0.123 0.000 1.102 98 I CA 1.259 62.612 61.300 0.088 0.000 1.385 98 I CB -0.090 37.940 38.000 0.050 0.000 1.064 98 I HN 0.361 nan 8.210 nan 0.000 0.414 99 K N 1.693 122.191 120.400 0.163 0.000 2.502 99 K HA 0.350 4.683 4.320 0.021 0.000 0.254 99 K C -0.855 175.895 176.600 0.250 0.000 0.947 99 K CA -0.582 55.807 56.287 0.169 0.000 0.834 99 K CB 1.525 34.108 32.500 0.138 0.000 1.112 99 K HN -0.132 nan 8.250 nan 0.000 0.427 100 K N 2.923 123.429 120.400 0.178 0.000 2.090 100 K HA 0.376 4.709 4.320 0.021 0.000 0.250 100 K C -0.155 176.502 176.600 0.095 0.000 1.004 100 K CA -0.643 55.705 56.287 0.102 0.000 0.919 100 K CB 0.808 33.305 32.500 -0.004 0.000 1.045 100 K HN 0.483 nan 8.250 nan 0.000 0.471 101 L N 2.346 123.594 121.223 0.042 0.000 2.439 101 L HA 0.086 4.438 4.340 0.021 0.000 0.269 101 L C 0.689 177.599 176.870 0.066 0.000 1.179 101 L CA -0.190 54.703 54.840 0.089 0.000 0.828 101 L CB 0.356 42.438 42.059 0.038 0.000 1.106 101 L HN 0.697 nan 8.230 nan 0.000 0.467 102 E N 2.556 122.822 120.200 0.111 0.000 2.408 102 E HA 0.090 4.453 4.350 0.021 0.000 0.259 102 E C -2.087 174.554 176.600 0.068 0.000 1.110 102 E CA -1.477 54.974 56.400 0.084 0.000 0.929 102 E CB 0.253 30.011 29.700 0.097 0.000 0.971 102 E HN 0.351 nan 8.360 nan 0.000 0.438 103 P HA -0.123 nan 4.420 nan 0.000 0.217 103 P C -0.202 177.128 177.300 0.050 0.000 1.150 103 P CA 1.386 64.504 63.100 0.030 0.000 0.832 103 P CB 0.184 31.896 31.700 0.021 0.000 0.787 104 S N -2.954 112.789 115.700 0.072 0.000 2.588 104 S HA 0.682 5.165 4.470 0.021 0.000 0.269 104 S C -1.138 173.521 174.600 0.099 0.000 1.157 104 S CA -0.972 57.280 58.200 0.086 0.000 0.824 104 S CB 2.431 65.666 63.200 0.059 0.000 1.126 104 S HN -0.058 nan 8.310 nan 0.000 0.464 105 R N 0.304 120.868 120.500 0.107 0.000 2.604 105 R HA 0.652 5.004 4.340 0.021 0.000 0.270 105 R C -1.866 174.468 176.300 0.057 0.000 1.052 105 R CA -0.692 55.454 56.100 0.078 0.000 0.902 105 R CB 1.463 31.821 30.300 0.096 0.000 1.233 105 R HN 0.803 nan 8.270 nan 0.000 0.455 106 I N 3.568 124.152 120.570 0.023 0.000 2.378 106 I HA 0.458 4.640 4.170 0.021 0.000 0.291 106 I C -0.602 175.507 176.117 -0.013 0.000 0.992 106 I CA -0.921 60.386 61.300 0.013 0.000 1.154 106 I CB 1.993 39.996 38.000 0.006 0.000 1.315 106 I HN 0.197 nan 8.210 nan 0.000 0.448 107 V N 5.659 125.564 119.914 -0.016 0.000 2.962 107 V HA 0.382 4.515 4.120 0.021 0.000 0.313 107 V C -0.202 175.874 176.094 -0.031 0.000 1.099 107 V CA -0.955 61.318 62.300 -0.046 0.000 0.971 107 V CB 2.542 34.320 31.823 -0.074 0.000 1.028 107 V HN 0.635 nan 8.190 nan 0.000 0.430 108 K N 2.221 122.596 120.400 -0.042 0.000 2.144 108 K HA 0.343 4.675 4.320 0.021 0.000 0.270 108 K C 0.124 176.713 176.600 -0.018 0.000 1.005 108 K CA -0.376 55.898 56.287 -0.022 0.000 0.932 108 K CB 1.006 33.493 32.500 -0.020 0.000 1.021 108 K HN 0.806 nan 8.250 nan 0.000 0.462 109 Q N 2.454 122.253 119.800 -0.000 0.000 2.304 109 Q HA -0.153 4.199 4.340 0.021 0.000 0.301 109 Q C -0.762 175.237 176.000 -0.002 0.000 1.063 109 Q CA 1.239 57.044 55.803 0.004 0.000 0.947 109 Q CB 0.341 29.086 28.738 0.012 0.000 1.201 109 Q HN 0.824 nan 8.270 nan 0.000 0.389 110 D N 0.790 121.190 120.400 0.000 0.000 2.553 110 D HA -0.147 4.505 4.640 0.021 0.000 0.178 110 D C -0.701 175.604 176.300 0.009 0.000 0.951 110 D CA 1.426 55.431 54.000 0.008 0.000 1.015 110 D CB -0.582 40.225 40.800 0.011 0.000 1.069 110 D HN 0.718 nan 8.370 nan 0.000 0.463 111 E N -0.072 120.112 120.200 -0.026 0.000 2.369 111 E HA 0.364 4.727 4.350 0.021 0.000 0.255 111 E C 0.487 177.044 176.600 -0.073 0.000 1.172 111 E CA -0.354 56.001 56.400 -0.075 0.000 0.932 111 E CB 0.602 30.216 29.700 -0.144 0.000 1.040 111 E HN 0.495 nan 8.360 nan 0.000 0.454 112 H N -1.990 116.995 119.070 -0.143 0.000 2.567 112 H HA 0.621 5.189 4.556 0.021 0.000 0.345 112 H C -0.713 174.423 175.328 -0.319 0.000 1.169 112 H CA -0.747 55.120 56.048 -0.301 0.000 1.227 112 H CB 1.812 31.307 29.762 -0.445 0.000 1.607 112 H HN 0.267 nan 8.280 nan 0.000 0.534 113 T N 0.667 115.031 114.554 -0.317 0.000 2.900 113 T HA 0.432 4.794 4.350 0.021 0.000 0.303 113 T C -1.409 173.027 174.700 -0.439 0.000 1.142 113 T CA -1.062 60.801 62.100 -0.395 0.000 1.007 113 T CB 1.198 69.797 68.868 -0.449 0.000 1.156 113 T HN 0.780 nan 8.240 nan 0.000 0.490 114 R N 2.552 122.776 120.500 -0.460 0.000 2.513 114 R HA 0.544 4.896 4.340 0.021 0.000 0.301 114 R C -1.796 174.246 176.300 -0.430 0.000 0.968 114 R CA -0.544 55.339 56.100 -0.362 0.000 0.872 114 R CB 0.933 31.126 30.300 -0.179 0.000 1.177 114 R HN 0.588 nan 8.270 nan 0.000 0.444 115 Y N 1.721 121.948 120.300 -0.121 0.000 2.341 115 Y HA 0.339 4.901 4.550 0.021 0.000 0.337 115 Y C -0.045 175.932 175.900 0.129 0.000 1.014 115 Y CA -0.587 57.521 58.100 0.013 0.000 1.111 115 Y CB 1.870 40.358 38.460 0.046 0.000 1.194 115 Y HN 0.511 nan 8.280 nan 0.000 0.462 116 E N 2.707 123.134 120.200 0.379 0.000 2.246 116 E HA 0.600 4.963 4.350 0.021 0.000 0.266 116 E C -1.718 175.097 176.600 0.357 0.000 0.880 116 E CA -0.459 56.144 56.400 0.337 0.000 0.762 116 E CB 1.157 30.978 29.700 0.201 0.000 1.180 116 E HN 0.728 nan 8.360 nan 0.000 0.416 117 C N 3.313 122.845 119.300 0.388 0.000 2.614 117 C HA 0.597 5.069 4.460 0.021 0.000 0.320 117 C C -0.631 174.503 174.990 0.240 0.000 1.200 117 C CA -0.668 58.549 59.018 0.332 0.000 1.700 117 C CB 1.467 29.440 27.740 0.388 0.000 2.275 117 C HN 0.740 nan 8.230 nan 0.000 0.492 118 K N 2.195 122.704 120.400 0.182 0.000 2.376 118 K HA 0.820 5.153 4.320 0.021 0.000 0.257 118 K C -1.493 175.091 176.600 -0.027 0.000 0.939 118 K CA -0.089 56.260 56.287 0.102 0.000 0.809 118 K CB 0.518 33.075 32.500 0.096 0.000 1.121 118 K HN 0.624 nan 8.250 nan 0.000 0.425 119 I N 2.987 123.517 120.570 -0.066 0.000 2.545 119 I HA 0.574 4.757 4.170 0.021 0.000 0.292 119 I C 0.338 176.412 176.117 -0.072 0.000 1.040 119 I CA -0.977 60.174 61.300 -0.248 0.000 1.068 119 I CB 2.423 40.165 38.000 -0.430 0.000 1.251 119 I HN 0.739 nan 8.210 nan 0.000 0.424 120 G N 2.529 111.275 108.800 -0.089 0.000 2.735 120 G HA2 0.884 4.857 3.960 0.021 0.000 0.301 120 G HA3 0.884 4.857 3.960 0.021 0.000 0.301 120 G C -0.463 174.416 174.900 -0.035 0.000 1.279 120 G CA -0.610 44.471 45.100 -0.031 0.000 1.019 120 G HN 1.076 nan 8.290 nan 0.000 0.497 121 G N -1.498 107.296 108.800 -0.011 0.000 2.371 121 G HA2 0.347 4.320 3.960 0.021 0.000 0.663 121 G HA3 0.347 4.320 3.960 0.021 0.000 0.663 121 G C -0.330 174.573 174.900 0.005 0.000 1.311 121 G CA -0.157 44.939 45.100 -0.005 0.000 0.985 121 G HN 1.221 nan 8.290 nan 0.000 0.566 122 S N 2.047 117.751 115.700 0.008 0.000 2.548 122 S HA 0.579 5.062 4.470 0.021 0.000 0.277 122 S C -2.044 172.564 174.600 0.013 0.000 1.315 122 S CA -0.489 57.718 58.200 0.012 0.000 1.050 122 S CB 1.321 64.530 63.200 0.015 0.000 0.918 122 S HN 0.599 nan 8.310 nan 0.000 0.497 123 P HA 0.201 nan 4.420 nan 0.000 0.272 123 P C -0.542 176.768 177.300 0.016 0.000 1.230 123 P CA -0.450 62.662 63.100 0.020 0.000 0.788 123 P CB 0.447 32.155 31.700 0.013 0.000 0.949 124 E N 0.967 121.177 120.200 0.016 0.000 2.259 124 E HA 0.287 4.650 4.350 0.021 0.000 0.281 124 E C -0.224 176.376 176.600 -0.000 0.000 1.027 124 E CA -0.390 56.024 56.400 0.024 0.000 0.838 124 E CB 0.562 30.276 29.700 0.025 0.000 1.066 124 E HN 0.347 nan 8.360 nan 0.000 0.401 125 I N 3.270 123.864 120.570 0.041 0.000 2.331 125 I HA 0.172 4.355 4.170 0.021 0.000 0.292 125 I C 0.061 176.116 176.117 -0.103 0.000 0.998 125 I CA -0.389 60.884 61.300 -0.044 0.000 1.267 125 I CB 0.871 38.894 38.000 0.037 0.000 1.386 125 I HN 0.242 nan 8.210 nan 0.000 0.476 126 K N 5.215 125.381 120.400 -0.390 0.000 2.235 126 K HA 0.586 4.918 4.320 0.021 0.000 0.266 126 K C -1.132 175.205 176.600 -0.437 0.000 0.980 126 K CA -0.579 55.480 56.287 -0.381 0.000 0.849 126 K CB 2.213 34.434 32.500 -0.465 0.000 1.098 126 K HN 0.288 nan 8.250 nan 0.000 0.445 127 V N 4.891 124.577 119.914 -0.381 0.000 2.435 127 V HA 0.446 4.579 4.120 0.021 0.000 0.290 127 V C -0.703 175.319 176.094 -0.120 0.000 1.030 127 V CA -0.899 61.178 62.300 -0.372 0.000 0.881 127 V CB 1.134 32.568 31.823 -0.649 0.000 0.983 127 V HN 0.530 nan 8.190 nan 0.000 0.445 128 L N 3.873 125.039 121.223 -0.095 0.000 2.388 128 L HA 0.641 4.994 4.340 0.021 0.000 0.264 128 L C -1.043 175.707 176.870 -0.200 0.000 0.998 128 L CA -0.035 54.759 54.840 -0.077 0.000 0.817 128 L CB 2.125 44.124 42.059 -0.100 0.000 1.338 128 L HN 0.586 nan 8.230 nan 0.000 0.414 129 W N 1.399 122.548 121.300 -0.251 0.000 2.570 129 W HA 0.670 5.343 4.660 0.022 0.000 0.337 129 W C -0.997 175.264 176.519 -0.430 0.000 1.067 129 W CA -0.222 57.037 57.345 -0.144 0.000 1.229 129 W CB 1.115 30.569 29.460 -0.009 0.000 1.355 129 W HN 0.210 nan 8.180 nan 0.000 0.555 130 Y N 1.429 121.846 120.300 0.195 0.000 2.477 130 Y HA 0.390 4.953 4.550 0.021 0.000 0.347 130 Y C -0.225 175.643 175.900 -0.054 0.000 0.981 130 Y CA -1.479 56.641 58.100 0.033 0.000 1.033 130 Y CB 2.152 40.595 38.460 -0.029 0.000 1.245 130 Y HN 0.106 nan 8.280 nan 0.000 0.455 131 K N 2.749 123.122 120.400 -0.045 0.000 2.425 131 K HA 0.362 4.695 4.320 0.021 0.000 0.259 131 K C -0.849 175.621 176.600 -0.216 0.000 0.978 131 K CA -0.515 55.559 56.287 -0.354 0.000 0.883 131 K CB 0.498 32.716 32.500 -0.470 0.000 1.110 131 K HN 0.601 nan 8.250 nan 0.000 0.436 132 D N 4.776 125.045 120.400 -0.218 0.000 2.708 132 D HA -0.188 4.465 4.640 0.021 0.000 0.236 132 D C -0.520 175.739 176.300 -0.069 0.000 1.146 132 D CA 1.503 55.428 54.000 -0.126 0.000 0.662 132 D CB -0.476 40.257 40.800 -0.112 0.000 1.059 132 D HN 0.839 nan 8.370 nan 0.000 0.428 133 E N -3.956 116.221 120.200 -0.039 0.000 4.155 133 E HA -0.189 4.173 4.350 0.021 0.000 0.367 133 E C 0.139 176.799 176.600 0.099 0.000 0.631 133 E CA 1.414 57.800 56.400 -0.022 0.000 1.351 133 E CB -1.949 27.709 29.700 -0.070 0.000 1.759 133 E HN 0.453 nan 8.360 nan 0.000 0.401 134 T N 1.764 116.370 114.554 0.087 0.000 2.771 134 T HA 0.250 4.613 4.350 0.021 0.000 0.291 134 T C 0.265 175.015 174.700 0.084 0.000 0.954 134 T CA -0.323 61.827 62.100 0.084 0.000 1.045 134 T CB 1.467 70.330 68.868 -0.009 0.000 0.917 134 T HN 0.130 nan 8.240 nan 0.000 0.484 135 E N 3.575 123.796 120.200 0.035 0.000 2.493 135 E HA 0.023 4.385 4.350 0.021 0.000 0.255 135 E C -0.319 176.152 176.600 -0.215 0.000 0.999 135 E CA -0.170 56.064 56.400 -0.276 0.000 0.934 135 E CB 0.300 29.871 29.700 -0.215 0.000 0.940 135 E HN 0.512 nan 8.360 nan 0.000 0.473 136 I N 5.042 125.469 120.570 -0.238 0.000 2.556 136 I HA -0.042 4.140 4.170 0.021 0.000 0.284 136 I C 0.546 176.567 176.117 -0.160 0.000 1.114 136 I CA -0.134 61.023 61.300 -0.239 0.000 1.418 136 I CB 0.763 38.640 38.000 -0.205 0.000 1.394 136 I HN 0.425 nan 8.210 nan 0.000 0.552 137 Q N 5.016 124.728 119.800 -0.147 0.000 2.243 137 Q HA 0.204 4.557 4.340 0.021 0.000 0.252 137 Q C -0.289 175.734 176.000 0.039 0.000 0.909 137 Q CA -0.764 55.017 55.803 -0.036 0.000 0.922 137 Q CB 1.416 30.148 28.738 -0.012 0.000 1.215 137 Q HN 0.443 nan 8.270 nan 0.000 0.427 138 E N 1.640 121.877 120.200 0.062 0.000 2.529 138 E HA 0.091 4.454 4.350 0.021 0.000 0.259 138 E C -0.838 175.834 176.600 0.119 0.000 0.966 138 E CA 0.384 56.843 56.400 0.098 0.000 0.937 138 E CB 0.396 30.139 29.700 0.072 0.000 0.923 138 E HN 0.677 nan 8.360 nan 0.000 0.468 139 S N 1.605 117.395 115.700 0.151 0.000 2.655 139 S HA 0.223 4.705 4.470 0.021 0.000 0.266 139 S C 0.665 175.306 174.600 0.069 0.000 1.149 139 S CA -0.232 58.041 58.200 0.121 0.000 0.818 139 S CB 0.448 63.759 63.200 0.185 0.000 1.130 139 S HN 0.637 nan 8.310 nan 0.000 0.476 140 S N 0.639 116.343 115.700 0.007 0.000 2.400 140 S HA -0.175 4.308 4.470 0.021 0.000 0.232 140 S C 1.528 176.062 174.600 -0.111 0.000 1.025 140 S CA 1.511 59.663 58.200 -0.080 0.000 0.993 140 S CB -0.642 62.496 63.200 -0.103 0.000 0.808 140 S HN 0.813 nan 8.310 nan 0.000 0.478 141 K N 0.125 120.475 120.400 -0.083 0.000 2.211 141 K HA 0.181 4.513 4.320 0.021 0.000 0.201 141 K C -0.675 175.699 176.600 -0.377 0.000 1.052 141 K CA 0.377 56.516 56.287 -0.247 0.000 0.973 141 K CB 0.119 32.344 32.500 -0.457 0.000 0.766 141 K HN 0.417 nan 8.250 nan 0.000 0.466 142 F N 2.068 122.080 119.950 0.104 0.000 2.434 142 F HA 0.413 4.952 4.527 0.021 0.000 0.367 142 F C -0.401 175.414 175.800 0.024 0.000 1.093 142 F CA -1.093 56.937 58.000 0.049 0.000 1.085 142 F CB 1.157 40.175 39.000 0.030 0.000 1.322 142 F HN -0.287 nan 8.300 nan 0.000 0.452 143 R N 3.840 124.432 120.500 0.153 0.000 2.255 143 R HA 0.633 4.985 4.340 0.021 0.000 0.326 143 R C -0.644 175.666 176.300 0.017 0.000 0.986 143 R CA -0.409 55.751 56.100 0.100 0.000 0.847 143 R CB 1.688 32.070 30.300 0.137 0.000 1.111 143 R HN 0.681 nan 8.270 nan 0.000 0.452 144 M N 0.847 120.463 119.600 0.026 0.000 2.535 144 M HA 0.401 4.893 4.480 0.021 0.000 0.314 144 M C -0.336 176.022 176.300 0.097 0.000 1.153 144 M CA -0.479 54.827 55.300 0.009 0.000 0.924 144 M CB 2.562 35.172 32.600 0.017 0.000 1.710 144 M HN 0.723 nan 8.290 nan 0.000 0.451 145 S N 1.165 116.962 115.700 0.162 0.000 2.570 145 S HA 0.793 5.275 4.470 0.021 0.000 0.270 145 S C -1.640 173.168 174.600 0.345 0.000 1.149 145 S CA -0.795 57.524 58.200 0.199 0.000 0.837 145 S CB 2.117 65.394 63.200 0.129 0.000 1.124 145 S HN 0.637 nan 8.310 nan 0.000 0.465 146 F N 1.740 121.752 119.950 0.103 0.000 3.034 146 F HA 0.666 5.205 4.527 0.020 0.000 0.371 146 F C -1.837 173.993 175.800 0.050 0.000 1.233 146 F CA -0.771 57.284 58.000 0.091 0.000 1.134 146 F CB 1.118 40.168 39.000 0.084 0.000 1.495 146 F HN 0.604 nan 8.300 nan 0.000 0.563 147 V N 5.227 125.011 119.914 -0.216 0.000 2.531 147 V HA 0.346 4.478 4.120 0.021 0.000 0.301 147 V C -0.085 175.839 176.094 -0.284 0.000 1.034 147 V CA -1.009 61.145 62.300 -0.243 0.000 0.865 147 V CB 1.736 33.513 31.823 -0.077 0.000 0.995 147 V HN 0.647 nan 8.190 nan 0.000 0.424 148 E N 3.083 123.098 120.200 -0.308 0.000 2.297 148 E HA -0.251 4.111 4.350 0.021 0.000 0.228 148 E C 0.812 177.292 176.600 -0.200 0.000 1.213 148 E CA 0.606 56.881 56.400 -0.208 0.000 0.712 148 E CB -1.039 28.597 29.700 -0.107 0.000 1.202 148 E HN 0.950 nan 8.360 nan 0.000 0.376 149 S N -3.306 112.176 115.700 -0.362 0.000 2.929 149 S HA -0.207 4.275 4.470 0.021 0.000 0.271 149 S C 0.189 174.854 174.600 0.108 0.000 1.295 149 S CA 1.007 59.126 58.200 -0.134 0.000 1.277 149 S CB -0.631 62.554 63.200 -0.026 0.000 1.557 149 S HN 0.300 nan 8.310 nan 0.000 0.666 150 V N 1.657 121.602 119.914 0.052 0.000 2.333 150 V HA 0.743 4.875 4.120 0.021 0.000 0.274 150 V C 0.377 176.714 176.094 0.405 0.000 1.028 150 V CA -0.065 62.359 62.300 0.207 0.000 0.851 150 V CB 1.125 33.020 31.823 0.120 0.000 1.000 150 V HN 0.537 nan 8.190 nan 0.000 0.456 151 A N 5.297 128.409 122.820 0.486 0.000 2.274 151 A HA 0.803 5.135 4.320 0.021 0.000 0.309 151 A C -0.544 177.381 177.584 0.568 0.000 1.226 151 A CA -0.402 51.970 52.037 0.559 0.000 0.853 151 A CB 1.009 20.218 19.000 0.349 0.000 1.146 151 A HN 0.665 nan 8.150 nan 0.000 0.518 152 V N 3.431 123.629 119.914 0.474 0.000 2.638 152 V HA 0.472 4.605 4.120 0.021 0.000 0.306 152 V C -0.985 175.052 176.094 -0.095 0.000 1.052 152 V CA -0.508 61.932 62.300 0.234 0.000 0.885 152 V CB 1.663 33.564 31.823 0.129 0.000 0.999 152 V HN 0.851 nan 8.190 nan 0.000 0.424 153 L N 4.262 125.186 121.223 -0.500 0.000 2.319 153 L HA 0.677 5.030 4.340 0.021 0.000 0.281 153 L C -0.429 176.237 176.870 -0.340 0.000 1.005 153 L CA 0.083 54.486 54.840 -0.729 0.000 0.828 153 L CB 1.570 42.737 42.059 -1.486 0.000 1.227 153 L HN 0.792 nan 8.230 nan 0.000 0.415 154 E N 4.982 125.045 120.200 -0.230 0.000 2.158 154 E HA 0.561 4.924 4.350 0.021 0.000 0.271 154 E C -1.298 175.107 176.600 -0.325 0.000 0.911 154 E CA -0.490 55.741 56.400 -0.282 0.000 0.767 154 E CB 1.303 30.867 29.700 -0.226 0.000 1.120 154 E HN 0.719 nan 8.360 nan 0.000 0.405 155 M N 3.428 122.745 119.600 -0.472 0.000 2.465 155 M HA 0.421 4.913 4.480 0.021 0.000 0.316 155 M C -1.448 174.492 176.300 -0.600 0.000 1.121 155 M CA -0.642 54.411 55.300 -0.412 0.000 0.934 155 M CB 1.488 33.947 32.600 -0.235 0.000 1.692 155 M HN 0.535 nan 8.290 nan 0.000 0.444 156 Y N 0.358 120.511 120.300 -0.245 0.000 2.630 156 Y HA 0.380 4.943 4.550 0.021 0.000 0.337 156 Y C 0.500 176.305 175.900 -0.157 0.000 1.051 156 Y CA -0.892 57.121 58.100 -0.145 0.000 1.121 156 Y CB 1.210 39.574 38.460 -0.161 0.000 1.299 156 Y HN 0.742 nan 8.280 nan 0.000 0.498 157 N N 0.306 119.062 118.700 0.093 0.000 2.716 157 N HA -0.211 4.541 4.740 0.021 0.000 0.250 157 N C -1.079 174.423 175.510 -0.013 0.000 1.033 157 N CA 0.575 53.640 53.050 0.025 0.000 0.727 157 N CB -1.347 37.142 38.487 0.003 0.000 0.950 157 N HN 0.569 nan 8.380 nan 0.000 0.541 158 L N -0.355 120.855 121.223 -0.023 0.000 2.514 158 L HA 0.084 4.436 4.340 0.021 0.000 0.280 158 L C 1.154 178.034 176.870 0.016 0.000 1.223 158 L CA 0.762 55.594 54.840 -0.013 0.000 0.864 158 L CB 0.543 42.584 42.059 -0.029 0.000 1.118 158 L HN 0.245 nan 8.230 nan 0.000 0.494 159 S N 0.287 116.015 115.700 0.047 0.000 2.704 159 S HA 0.391 4.873 4.470 0.021 0.000 0.296 159 S C 0.773 175.414 174.600 0.068 0.000 1.138 159 S CA -0.356 57.874 58.200 0.049 0.000 0.875 159 S CB 1.734 64.963 63.200 0.048 0.000 1.151 159 S HN 0.422 nan 8.310 nan 0.000 0.500 160 V N 1.249 121.196 119.914 0.056 0.000 2.407 160 V HA -0.053 4.080 4.120 0.021 0.000 0.248 160 V C 2.228 178.367 176.094 0.074 0.000 1.055 160 V CA 2.141 64.477 62.300 0.059 0.000 1.049 160 V CB -1.245 30.605 31.823 0.045 0.000 0.662 160 V HN 0.928 nan 8.190 nan 0.000 0.455 161 E N 0.634 120.880 120.200 0.077 0.000 2.401 161 E HA -0.243 4.119 4.350 0.021 0.000 0.199 161 E C 1.157 177.832 176.600 0.125 0.000 1.023 161 E CA 1.492 57.943 56.400 0.084 0.000 0.859 161 E CB -0.617 29.130 29.700 0.078 0.000 0.780 161 E HN 0.684 nan 8.360 nan 0.000 0.523 162 D N 1.112 121.612 120.400 0.167 0.000 2.349 162 D HA 0.032 4.685 4.640 0.021 0.000 0.215 162 D C 0.027 176.509 176.300 0.304 0.000 1.016 162 D CA 0.192 54.358 54.000 0.276 0.000 0.870 162 D CB 0.239 41.219 40.800 0.301 0.000 0.917 162 D HN 0.015 nan 8.370 nan 0.000 0.524 163 S N 0.327 116.143 115.700 0.193 0.000 2.549 163 S HA 0.475 4.958 4.470 0.021 0.000 0.286 163 S C 0.801 175.484 174.600 0.138 0.000 1.314 163 S CA 0.055 58.364 58.200 0.181 0.000 1.062 163 S CB 1.520 64.784 63.200 0.107 0.000 0.865 163 S HN 0.431 nan 8.310 nan 0.000 0.498 164 G N 2.235 111.127 108.800 0.154 0.000 2.351 164 G HA2 0.224 4.196 3.960 0.021 0.000 0.279 164 G HA3 0.224 4.196 3.960 0.021 0.000 0.279 164 G C -2.368 172.538 174.900 0.010 0.000 1.297 164 G CA -0.931 44.179 45.100 0.017 0.000 0.886 164 G HN 0.522 nan 8.290 nan 0.000 0.493 165 D N 0.555 120.888 120.400 -0.112 0.000 2.249 165 D HA 0.522 5.175 4.640 0.021 0.000 0.246 165 D C -1.008 175.157 176.300 -0.225 0.000 1.114 165 D CA 0.431 54.383 54.000 -0.080 0.000 0.854 165 D CB 1.249 42.008 40.800 -0.068 0.000 1.132 165 D HN 0.254 nan 8.370 nan 0.000 0.461 166 Y N 0.663 120.957 120.300 -0.010 0.000 2.335 166 Y HA 0.296 4.858 4.550 0.020 0.000 0.338 166 Y C 0.641 176.542 175.900 0.002 0.000 0.977 166 Y CA -0.450 57.664 58.100 0.023 0.000 1.114 166 Y CB 1.910 40.342 38.460 -0.047 0.000 1.182 166 Y HN 0.045 nan 8.280 nan 0.000 0.463 167 T N 2.947 117.605 114.554 0.173 0.000 2.824 167 T HA 0.238 4.601 4.350 0.021 0.000 0.282 167 T C -1.120 173.556 174.700 -0.041 0.000 0.993 167 T CA -0.532 61.585 62.100 0.029 0.000 0.967 167 T CB 0.838 69.697 68.868 -0.015 0.000 0.960 167 T HN 0.738 nan 8.240 nan 0.000 0.441 168 C N 4.253 123.319 119.300 -0.389 0.000 2.265 168 C HA 0.581 5.053 4.460 0.021 0.000 0.332 168 C C 0.197 175.038 174.990 -0.249 0.000 1.248 168 C CA -0.446 58.108 59.018 -0.774 0.000 1.727 168 C CB -0.977 26.053 27.740 -1.183 0.000 2.348 168 C HN 0.992 nan 8.230 nan 0.000 0.519 169 E N 4.042 124.176 120.200 -0.109 0.000 2.176 169 E HA 0.660 5.022 4.350 0.021 0.000 0.267 169 E C -0.804 175.816 176.600 0.032 0.000 0.893 169 E CA -0.336 56.099 56.400 0.058 0.000 0.761 169 E CB 1.602 31.355 29.700 0.090 0.000 1.133 169 E HN 0.888 nan 8.360 nan 0.000 0.409 170 A N 4.824 127.674 122.820 0.050 0.000 2.317 170 A HA 0.538 4.871 4.320 0.021 0.000 0.327 170 A C -1.009 176.585 177.584 0.016 0.000 1.178 170 A CA -0.622 51.343 52.037 -0.119 0.000 0.817 170 A CB 0.670 19.475 19.000 -0.324 0.000 1.189 170 A HN 0.777 nan 8.150 nan 0.000 0.489 171 H N 0.734 119.759 119.070 -0.075 0.000 2.928 171 H HA 0.741 5.309 4.556 0.020 0.000 0.371 171 H C -1.177 174.133 175.328 -0.028 0.000 1.186 171 H CA -0.700 55.325 56.048 -0.038 0.000 1.134 171 H CB 1.638 31.389 29.762 -0.018 0.000 1.824 171 H HN 0.741 nan 8.280 nan 0.000 0.554 172 N N 0.188 118.915 118.700 0.044 0.000 3.479 172 N HA 0.345 5.097 4.740 0.021 0.000 0.336 172 N C 0.743 176.306 175.510 0.088 0.000 1.623 172 N CA -0.109 52.954 53.050 0.021 0.000 0.759 172 N CB 0.133 38.614 38.487 -0.009 0.000 2.016 172 N HN 0.549 nan 8.380 nan 0.000 0.637 173 A N -0.999 121.853 122.820 0.052 0.000 2.070 173 A HA 0.232 4.564 4.320 0.021 0.000 0.220 173 A C 1.728 179.331 177.584 0.032 0.000 1.159 173 A CA 2.073 54.136 52.037 0.044 0.000 0.656 173 A CB -1.210 17.807 19.000 0.027 0.000 0.800 173 A HN 0.843 nan 8.150 nan 0.000 0.453 174 A N -2.341 120.497 122.820 0.031 0.000 2.197 174 A HA 0.553 4.885 4.320 0.021 0.000 0.210 174 A C 1.170 178.767 177.584 0.022 0.000 1.180 174 A CA 1.249 53.298 52.037 0.020 0.000 0.846 174 A CB -0.015 18.994 19.000 0.016 0.000 0.884 174 A HN 1.615 nan 8.150 nan 0.000 0.487 175 G N -1.251 107.572 108.800 0.037 0.000 2.398 175 G HA2 0.478 4.450 3.960 0.021 0.000 0.251 175 G HA3 0.478 4.450 3.960 0.021 0.000 0.251 175 G C -0.701 174.239 174.900 0.066 0.000 1.277 175 G CA 0.280 45.402 45.100 0.037 0.000 0.927 175 G HN 1.330 nan 8.290 nan 0.000 0.477 176 S N -1.316 114.417 115.700 0.055 0.000 2.607 176 S HA 1.000 5.482 4.470 0.021 0.000 0.273 176 S C -0.534 174.111 174.600 0.075 0.000 1.148 176 S CA 0.315 58.562 58.200 0.080 0.000 0.833 176 S CB 1.656 64.900 63.200 0.073 0.000 1.130 176 S HN 2.562 nan 8.310 nan 0.000 0.470 177 A N 0.794 123.690 122.820 0.126 0.000 2.572 177 A HA 0.943 5.275 4.320 0.021 0.000 0.295 177 A C -0.501 177.252 177.584 0.282 0.000 1.072 177 A CA -0.366 51.794 52.037 0.205 0.000 0.691 177 A CB 1.482 20.674 19.000 0.321 0.000 1.291 177 A HN 2.098 nan 8.150 nan 0.000 0.404 178 S N -0.077 115.634 115.700 0.018 0.000 2.564 178 S HA 0.853 5.335 4.470 0.021 0.000 0.274 178 S C -0.699 173.469 174.600 -0.720 0.000 1.124 178 S CA -0.278 57.770 58.200 -0.253 0.000 0.869 178 S CB 1.720 64.814 63.200 -0.178 0.000 1.105 178 S HN 1.841 nan 8.310 nan 0.000 0.472 179 S N 1.093 116.255 115.700 -0.897 0.000 2.557 179 S HA 0.778 5.260 4.470 0.021 0.000 0.291 179 S C -0.916 173.454 174.600 -0.384 0.000 1.116 179 S CA -0.430 57.325 58.200 -0.743 0.000 0.992 179 S CB 1.203 63.767 63.200 -1.059 0.000 1.028 179 S HN 0.832 nan 8.310 nan 0.000 0.484 180 S N 2.291 117.845 115.700 -0.243 0.000 2.638 180 S HA 0.878 5.360 4.470 0.021 0.000 0.302 180 S C -0.571 173.974 174.600 -0.091 0.000 1.096 180 S CA -0.707 57.411 58.200 -0.138 0.000 0.953 180 S CB 1.907 65.041 63.200 -0.109 0.000 1.107 180 S HN 0.804 nan 8.310 nan 0.000 0.503 181 T N 0.169 114.693 114.554 -0.049 0.000 2.821 181 T HA 0.599 4.961 4.350 0.021 0.000 0.306 181 T C -1.623 173.107 174.700 0.050 0.000 1.313 181 T CA -0.449 61.639 62.100 -0.019 0.000 1.012 181 T CB 1.671 70.488 68.868 -0.085 0.000 1.298 181 T HN 0.487 nan 8.240 nan 0.000 0.502 182 S N 2.215 117.963 115.700 0.079 0.000 2.498 182 S HA 0.735 5.217 4.470 0.021 0.000 0.317 182 S C -1.132 173.568 174.600 0.166 0.000 1.090 182 S CA -0.691 57.577 58.200 0.112 0.000 1.089 182 S CB 0.611 63.850 63.200 0.065 0.000 0.997 182 S HN 0.663 nan 8.310 nan 0.000 0.470 183 L N 4.858 126.226 121.223 0.242 0.000 2.329 183 L HA 0.702 5.054 4.340 0.021 0.000 0.279 183 L C -0.723 176.255 176.870 0.179 0.000 1.014 183 L CA -0.159 54.827 54.840 0.243 0.000 0.814 183 L CB 1.497 43.754 42.059 0.330 0.000 1.257 183 L HN 0.675 nan 8.230 nan 0.000 0.424 184 K N 3.669 124.140 120.400 0.119 0.000 2.413 184 K HA 0.662 4.994 4.320 0.021 0.000 0.257 184 K C -1.684 174.955 176.600 0.066 0.000 0.946 184 K CA -0.674 55.663 56.287 0.084 0.000 0.823 184 K CB 1.714 34.246 32.500 0.052 0.000 1.109 184 K HN 0.504 nan 8.250 nan 0.000 0.427 185 V N 4.930 124.886 119.914 0.069 0.000 2.347 185 V HA 0.359 4.492 4.120 0.021 0.000 0.280 185 V C -0.513 175.601 176.094 0.033 0.000 1.021 185 V CA -0.738 61.591 62.300 0.048 0.000 0.847 185 V CB 1.156 33.017 31.823 0.062 0.000 0.990 185 V HN 0.684 nan 8.190 nan 0.000 0.444 186 K N 3.807 124.218 120.400 0.019 0.000 2.259 186 K HA 0.598 4.931 4.320 0.021 0.000 0.252 186 K C -0.686 175.927 176.600 0.022 0.000 0.936 186 K CA -0.753 55.542 56.287 0.014 0.000 0.810 186 K CB 2.535 35.033 32.500 -0.003 0.000 1.143 186 K HN 0.656 nan 8.250 nan 0.000 0.427 187 E N 3.580 123.801 120.200 0.036 0.000 2.283 187 E HA 0.175 4.538 4.350 0.021 0.000 0.278 187 E C -2.247 174.399 176.600 0.076 0.000 1.027 187 E CA -2.052 54.377 56.400 0.048 0.000 0.843 187 E CB 0.492 30.225 29.700 0.056 0.000 1.062 187 E HN 0.280 nan 8.360 nan 0.000 0.401 188 P HA 0.141 nan 4.420 nan 0.000 0.274 188 P C -2.620 174.737 177.300 0.095 0.000 1.246 188 P CA -1.788 61.365 63.100 0.088 0.000 0.795 188 P CB -0.242 31.495 31.700 0.062 0.000 1.006 189 P HA 0.154 nan 4.420 nan 0.000 0.271 189 P C -0.778 176.323 177.300 -0.331 0.000 1.216 189 P CA 0.282 63.282 63.100 -0.166 0.000 0.771 189 P CB 0.384 31.913 31.700 -0.285 0.000 0.864 190 V N 4.504 124.083 119.914 -0.559 0.000 2.623 190 V HA 0.341 4.473 4.120 0.021 0.000 0.304 190 V C -0.664 174.954 176.094 -0.794 0.000 1.054 190 V CA -0.397 61.378 62.300 -0.876 0.000 0.882 190 V CB 1.443 32.900 31.823 -0.610 0.000 1.002 190 V HN 0.294 nan 8.190 nan 0.000 0.424 191 F N 4.127 123.701 119.950 -0.626 0.000 2.335 191 F HA 0.484 5.023 4.527 0.021 0.000 0.365 191 F C 1.280 176.940 175.800 -0.234 0.000 1.122 191 F CA -0.307 57.539 58.000 -0.258 0.000 1.151 191 F CB 0.931 39.904 39.000 -0.045 0.000 1.282 191 F HN 0.414 nan 8.300 nan 0.000 0.513 192 R N 1.424 121.900 120.500 -0.041 0.000 2.210 192 R HA 0.132 4.485 4.340 0.021 0.000 0.203 192 R C 0.043 176.352 176.300 0.014 0.000 1.010 192 R CA 0.610 56.681 56.100 -0.047 0.000 1.008 192 R CB 0.353 30.606 30.300 -0.078 0.000 0.923 192 R HN 0.367 nan 8.270 nan 0.000 0.469 193 K N 1.369 121.790 120.400 0.034 0.000 2.274 193 K HA 0.170 4.503 4.320 0.021 0.000 0.262 193 K C -0.969 175.629 176.600 -0.002 0.000 0.961 193 K CA -0.550 55.740 56.287 0.006 0.000 0.833 193 K CB 2.200 34.698 32.500 -0.004 0.000 1.102 193 K HN -0.130 nan 8.250 nan 0.000 0.436 194 K N 4.320 124.699 120.400 -0.035 0.000 2.312 194 K HA 0.201 4.534 4.320 0.021 0.000 0.287 194 K C -2.271 174.254 176.600 -0.124 0.000 1.062 194 K CA -1.596 54.659 56.287 -0.053 0.000 0.934 194 K CB 0.516 32.996 32.500 -0.034 0.000 1.027 194 K HN 0.260 nan 8.250 nan 0.000 0.478 195 P HA 0.059 nan 4.420 nan 0.000 0.268 195 P C -0.924 176.321 177.300 -0.092 0.000 1.205 195 P CA -0.025 63.024 63.100 -0.086 0.000 0.771 195 P CB 0.402 32.098 31.700 -0.008 0.000 0.858 196 H N 2.147 121.234 119.070 0.029 0.000 2.852 196 H HA 0.143 4.711 4.556 0.021 0.000 0.362 196 H C -1.604 173.739 175.328 0.025 0.000 1.122 196 H CA -0.773 55.290 56.048 0.025 0.000 1.419 196 H CB -0.724 29.051 29.762 0.022 0.000 1.401 196 H HN 0.377 nan 8.280 nan 0.000 0.609 197 P HA -0.029 nan 4.420 nan 0.000 0.267 197 P C -0.952 176.397 177.300 0.082 0.000 1.200 197 P CA 0.054 63.213 63.100 0.098 0.000 0.772 197 P CB 0.590 32.340 31.700 0.084 0.000 0.855 198 V N 2.198 122.143 119.914 0.051 0.000 2.384 198 V HA 0.255 4.387 4.120 0.021 0.000 0.287 198 V C 0.371 176.480 176.094 0.025 0.000 1.020 198 V CA -0.582 61.736 62.300 0.031 0.000 0.850 198 V CB 1.026 32.851 31.823 0.003 0.000 0.987 198 V HN 0.517 nan 8.190 nan 0.000 0.436 199 E N 2.824 123.038 120.200 0.023 0.000 2.283 199 E HA 0.530 4.892 4.350 0.021 0.000 0.278 199 E C -0.479 176.131 176.600 0.017 0.000 1.027 199 E CA -0.071 56.341 56.400 0.021 0.000 0.843 199 E CB 1.441 31.152 29.700 0.017 0.000 1.062 199 E HN 0.772 nan 8.360 nan 0.000 0.401 200 T N 2.986 117.551 114.554 0.020 0.000 2.838 200 T HA 0.528 4.891 4.350 0.021 0.000 0.292 200 T C -1.035 173.676 174.700 0.018 0.000 1.113 200 T CA -0.654 61.457 62.100 0.018 0.000 1.008 200 T CB 0.759 69.639 68.868 0.019 0.000 1.259 200 T HN 0.403 nan 8.240 nan 0.000 0.520 201 L N 1.839 123.071 121.223 0.015 0.000 2.332 201 L HA 0.587 4.939 4.340 0.021 0.000 0.269 201 L C 0.447 177.325 176.870 0.012 0.000 1.016 201 L CA -1.283 53.564 54.840 0.012 0.000 0.809 201 L CB 1.303 43.367 42.059 0.009 0.000 1.280 201 L HN 0.573 nan 8.230 nan 0.000 0.447 202 K N 0.757 121.163 120.400 0.010 0.000 2.436 202 K HA 0.133 4.465 4.320 0.021 0.000 0.275 202 K C 0.927 177.528 176.600 0.001 0.000 0.999 202 K CA 0.894 57.185 56.287 0.007 0.000 0.980 202 K CB 0.401 32.904 32.500 0.006 0.000 0.919 202 K HN 0.924 nan 8.250 nan 0.000 0.484 203 G N 0.956 109.754 108.800 -0.004 0.000 2.245 203 G HA2 -0.338 3.635 3.960 0.021 0.000 0.264 203 G HA3 -0.338 3.635 3.960 0.021 0.000 0.264 203 G C 0.325 175.219 174.900 -0.010 0.000 0.985 203 G CA 0.378 45.472 45.100 -0.011 0.000 0.625 203 G HN 0.853 nan 8.290 nan 0.000 0.536 204 A N -0.313 122.507 122.820 -0.001 0.000 2.259 204 A HA 0.650 4.982 4.320 0.021 0.000 0.278 204 A C -0.040 177.551 177.584 0.011 0.000 1.107 204 A CA 0.197 52.238 52.037 0.007 0.000 0.828 204 A CB 0.486 19.495 19.000 0.015 0.000 1.111 204 A HN 0.228 nan 8.150 nan 0.000 0.498 205 D N -0.833 119.590 120.400 0.039 0.000 2.198 205 D HA 0.540 5.193 4.640 0.021 0.000 0.247 205 D C -1.096 175.283 176.300 0.132 0.000 1.010 205 D CA -0.083 53.968 54.000 0.086 0.000 0.880 205 D CB 1.876 42.754 40.800 0.130 0.000 1.209 205 D HN 0.301 nan 8.370 nan 0.000 0.451 206 V N 1.235 121.244 119.914 0.157 0.000 2.888 206 V HA 0.345 4.477 4.120 0.021 0.000 0.309 206 V C -1.730 174.393 176.094 0.048 0.000 1.114 206 V CA -0.604 61.738 62.300 0.071 0.000 0.940 206 V CB 2.262 34.089 31.823 0.007 0.000 1.021 206 V HN 0.658 nan 8.190 nan 0.000 0.426 207 H N 4.997 123.973 119.070 -0.157 0.000 2.466 207 H HA 0.773 5.342 4.556 0.021 0.000 0.338 207 H C -1.257 173.960 175.328 -0.184 0.000 1.091 207 H CA -0.459 55.441 56.048 -0.247 0.000 1.207 207 H CB 1.774 31.340 29.762 -0.327 0.000 1.466 207 H HN 0.642 nan 8.280 nan 0.000 0.493 208 L N 5.157 126.066 121.223 -0.522 0.000 2.381 208 L HA 0.425 4.777 4.340 0.021 0.000 0.274 208 L C -1.198 175.469 176.870 -0.338 0.000 0.988 208 L CA -0.415 54.224 54.840 -0.335 0.000 0.824 208 L CB 1.530 43.364 42.059 -0.375 0.000 1.263 208 L HN 0.907 nan 8.230 nan 0.000 0.410 209 E N 3.813 123.977 120.200 -0.061 0.000 2.367 209 E HA 0.658 5.021 4.350 0.021 0.000 0.273 209 E C -1.709 174.970 176.600 0.132 0.000 0.903 209 E CA -0.860 55.582 56.400 0.070 0.000 0.764 209 E CB 1.805 31.579 29.700 0.123 0.000 1.252 209 E HN 0.528 nan 8.360 nan 0.000 0.446 210 c N 2.040 120.743 118.600 0.171 0.000 2.396 210 c HA 0.355 4.937 4.570 0.021 0.000 0.321 210 c C -0.388 173.849 174.090 0.244 0.000 1.233 210 c CA -0.674 55.712 56.329 0.096 0.000 1.440 210 c CB 0.685 43.042 42.510 -0.255 0.000 2.110 210 c HN 0.753 nan 8.230 nan 0.000 0.473 211 E N 2.081 122.414 120.200 0.222 0.000 2.316 211 E HA 0.418 4.780 4.350 0.021 0.000 0.275 211 E C -0.692 176.041 176.600 0.221 0.000 1.029 211 E CA -0.350 56.172 56.400 0.203 0.000 0.871 211 E CB 1.025 30.798 29.700 0.122 0.000 1.022 211 E HN 0.382 nan 8.360 nan 0.000 0.418 212 L N 2.464 123.757 121.223 0.117 0.000 2.362 212 L HA 0.328 4.681 4.340 0.021 0.000 0.271 212 L C -1.003 175.849 176.870 -0.030 0.000 1.002 212 L CA -0.346 54.395 54.840 -0.165 0.000 0.818 212 L CB 1.831 43.694 42.059 -0.328 0.000 1.298 212 L HN 0.528 nan 8.230 nan 0.000 0.420 213 Q N 2.086 121.787 119.800 -0.166 0.000 2.433 213 Q HA 0.861 5.213 4.340 0.021 0.000 0.279 213 Q C -0.676 175.371 176.000 0.079 0.000 1.105 213 Q CA -0.591 55.211 55.803 -0.001 0.000 0.815 213 Q CB 2.474 31.152 28.738 -0.100 0.000 1.403 213 Q HN 1.073 nan 8.270 nan 0.000 0.435 214 G N -0.071 108.888 108.800 0.265 0.000 2.331 214 G HA2 -0.090 3.883 3.960 0.021 0.000 0.402 214 G HA3 -0.090 3.883 3.960 0.021 0.000 0.402 214 G C -1.201 173.955 174.900 0.427 0.000 1.275 214 G CA -1.016 44.291 45.100 0.344 0.000 1.003 214 G HN 0.416 nan 8.290 nan 0.000 0.500 215 T N 3.899 118.562 114.554 0.181 0.000 2.727 215 T HA 0.617 4.979 4.350 0.021 0.000 0.298 215 T C -2.048 172.336 174.700 -0.527 0.000 0.942 215 T CA -0.475 61.598 62.100 -0.045 0.000 0.997 215 T CB 1.589 70.435 68.868 -0.037 0.000 0.917 215 T HN 0.528 nan 8.240 nan 0.000 0.487 216 P HA 0.409 nan 4.420 nan 0.000 0.278 216 P C -2.473 174.526 177.300 -0.502 0.000 1.266 216 P CA -1.774 60.755 63.100 -0.951 0.000 0.807 216 P CB -0.265 31.080 31.700 -0.592 0.000 1.094 217 P HA 0.349 nan 4.420 nan 0.000 0.276 217 P C -1.135 175.848 177.300 -0.530 0.000 1.244 217 P CA -0.015 62.841 63.100 -0.406 0.000 0.801 217 P CB 0.439 32.030 31.700 -0.181 0.000 1.006 218 F N -0.564 119.351 119.950 -0.060 0.000 2.522 218 F HA 0.319 4.858 4.527 0.021 0.000 0.324 218 F C 0.875 176.666 175.800 -0.016 0.000 1.077 218 F CA -0.763 57.212 58.000 -0.041 0.000 0.944 218 F CB 1.362 40.327 39.000 -0.059 0.000 1.175 218 F HN 0.081 nan 8.300 nan 0.000 0.468 219 Q N 1.945 121.858 119.800 0.188 0.000 2.274 219 Q HA 0.518 4.871 4.340 0.021 0.000 0.256 219 Q C -0.873 175.204 176.000 0.129 0.000 0.927 219 Q CA -0.380 55.498 55.803 0.125 0.000 0.939 219 Q CB 2.055 30.845 28.738 0.086 0.000 1.201 219 Q HN 0.440 nan 8.270 nan 0.000 0.426 220 V N 2.042 122.019 119.914 0.106 0.000 2.604 220 V HA 0.625 4.757 4.120 0.021 0.000 0.305 220 V C -0.304 175.816 176.094 0.044 0.000 1.043 220 V CA -0.645 61.697 62.300 0.070 0.000 0.888 220 V CB 2.011 33.891 31.823 0.095 0.000 0.995 220 V HN 0.873 nan 8.190 nan 0.000 0.429 221 S N 2.610 118.295 115.700 -0.025 0.000 2.549 221 S HA 0.788 5.271 4.470 0.021 0.000 0.280 221 S C -1.639 172.792 174.600 -0.282 0.000 1.109 221 S CA -0.786 57.364 58.200 -0.082 0.000 0.905 221 S CB 1.553 64.746 63.200 -0.011 0.000 1.081 221 S HN 0.528 nan 8.310 nan 0.000 0.477 222 W N 1.417 122.500 121.300 -0.361 0.000 2.627 222 W HA 0.642 5.315 4.660 0.021 0.000 0.339 222 W C 0.433 176.570 176.519 -0.635 0.000 1.058 222 W CA -0.187 56.965 57.345 -0.322 0.000 1.223 222 W CB 1.304 30.647 29.460 -0.195 0.000 1.389 222 W HN 0.679 nan 8.180 nan 0.000 0.541 223 H N 1.321 120.491 119.070 0.166 0.000 2.985 223 H HA 0.559 5.128 4.556 0.021 0.000 0.360 223 H C -1.290 174.014 175.328 -0.040 0.000 1.221 223 H CA -1.263 54.800 56.048 0.025 0.000 1.121 223 H CB 2.834 32.584 29.762 -0.020 0.000 1.854 223 H HN 0.332 nan 8.280 nan 0.000 0.551 224 K N 1.155 121.552 120.400 -0.005 0.000 2.569 224 K HA 0.106 4.438 4.320 0.021 0.000 0.259 224 K C -1.366 175.172 176.600 -0.104 0.000 0.932 224 K CA -0.455 55.719 56.287 -0.188 0.000 0.833 224 K CB 1.280 33.456 32.500 -0.539 0.000 1.340 224 K HN 0.645 nan 8.250 nan 0.000 0.429 225 D N 4.119 124.463 120.400 -0.094 0.000 2.708 225 D HA -0.186 4.467 4.640 0.021 0.000 0.236 225 D C -0.668 175.617 176.300 -0.025 0.000 1.146 225 D CA 1.743 55.709 54.000 -0.056 0.000 0.662 225 D CB -0.634 40.133 40.800 -0.054 0.000 1.059 225 D HN 0.869 nan 8.370 nan 0.000 0.428 226 K N -2.542 117.848 120.400 -0.016 0.000 3.341 226 K HA -0.248 4.084 4.320 0.021 0.000 0.305 226 K C 0.102 176.724 176.600 0.036 0.000 1.270 226 K CA 1.018 57.303 56.287 -0.003 0.000 0.897 226 K CB -0.509 31.981 32.500 -0.016 0.000 1.264 226 K HN 0.290 nan 8.250 nan 0.000 0.468 227 R N 1.500 122.032 120.500 0.054 0.000 2.494 227 R HA 0.214 4.566 4.340 0.021 0.000 0.305 227 R C -0.269 176.086 176.300 0.092 0.000 0.959 227 R CA -0.646 55.491 56.100 0.062 0.000 0.864 227 R CB 1.552 31.870 30.300 0.029 0.000 1.159 227 R HN 0.219 nan 8.270 nan 0.000 0.446 228 E N 3.625 123.881 120.200 0.093 0.000 2.344 228 E HA 0.132 4.495 4.350 0.021 0.000 0.270 228 E C -0.643 175.896 176.600 -0.100 0.000 1.021 228 E CA -0.257 56.107 56.400 -0.060 0.000 0.887 228 E CB 0.663 30.332 29.700 -0.052 0.000 0.997 228 E HN 0.352 nan 8.360 nan 0.000 0.429 229 L N 5.485 126.589 121.223 -0.198 0.000 2.295 229 L HA 0.528 4.881 4.340 0.021 0.000 0.285 229 L C 0.257 177.026 176.870 -0.169 0.000 1.035 229 L CA -0.623 54.040 54.840 -0.295 0.000 0.806 229 L CB 1.219 42.890 42.059 -0.647 0.000 1.214 229 L HN 0.536 nan 8.230 nan 0.000 0.426 230 R N 1.472 121.953 120.500 -0.030 0.000 2.854 230 R HA 0.481 4.834 4.340 0.021 0.000 0.271 230 R C -0.718 175.656 176.300 0.122 0.000 0.994 230 R CA -0.917 55.209 56.100 0.043 0.000 0.945 230 R CB 2.035 32.365 30.300 0.049 0.000 1.194 230 R HN 0.474 nan 8.270 nan 0.000 0.476 231 S N 0.170 115.921 115.700 0.086 0.000 2.560 231 S HA 0.440 4.922 4.470 0.021 0.000 0.284 231 S C 0.316 174.962 174.600 0.077 0.000 1.327 231 S CA 0.567 58.819 58.200 0.087 0.000 1.055 231 S CB 1.111 64.345 63.200 0.057 0.000 0.868 231 S HN 0.785 nan 8.310 nan 0.000 0.506 232 G N 2.000 110.835 108.800 0.059 0.000 2.539 232 G HA2 0.183 4.155 3.960 0.021 0.000 0.138 232 G HA3 0.183 4.155 3.960 0.021 0.000 0.138 232 G C -0.329 174.559 174.900 -0.019 0.000 1.148 232 G CA -0.680 44.434 45.100 0.024 0.000 1.057 232 G HN 0.484 nan 8.290 nan 0.000 0.511 233 K N -0.181 120.193 120.400 -0.043 0.000 2.418 233 K HA 0.135 4.468 4.320 0.021 0.000 0.195 233 K C 1.878 178.388 176.600 -0.149 0.000 1.035 233 K CA 0.960 57.199 56.287 -0.080 0.000 1.003 233 K CB 0.303 32.765 32.500 -0.064 0.000 0.793 233 K HN 0.192 nan 8.250 nan 0.000 0.494 234 K N -0.182 120.089 120.400 -0.216 0.000 2.287 234 K HA 0.079 4.412 4.320 0.021 0.000 0.199 234 K C -0.523 175.713 176.600 -0.607 0.000 1.061 234 K CA 0.669 56.678 56.287 -0.464 0.000 0.976 234 K CB 0.469 32.578 32.500 -0.652 0.000 0.898 234 K HN -0.113 nan 8.250 nan 0.000 0.492 235 Y N 0.867 121.128 120.300 -0.066 0.000 2.391 235 Y HA 0.464 5.027 4.550 0.021 0.000 0.341 235 Y C -0.843 175.004 175.900 -0.088 0.000 0.965 235 Y CA -1.099 56.948 58.100 -0.090 0.000 1.067 235 Y CB 2.013 40.425 38.460 -0.081 0.000 1.199 235 Y HN -0.300 nan 8.280 nan 0.000 0.450 236 K N 4.560 124.991 120.400 0.052 0.000 2.339 236 K HA 0.596 4.928 4.320 0.021 0.000 0.264 236 K C -1.152 175.459 176.600 0.017 0.000 0.986 236 K CA -0.373 55.936 56.287 0.037 0.000 0.866 236 K CB 1.618 34.134 32.500 0.027 0.000 1.103 236 K HN 0.592 nan 8.250 nan 0.000 0.441 237 I N 3.886 124.457 120.570 0.003 0.000 2.378 237 I HA 0.334 4.516 4.170 0.021 0.000 0.291 237 I C -0.223 175.922 176.117 0.046 0.000 0.992 237 I CA -0.568 60.707 61.300 -0.040 0.000 1.154 237 I CB 1.362 39.352 38.000 -0.017 0.000 1.315 237 I HN 0.434 nan 8.210 nan 0.000 0.448 238 M N 4.930 124.569 119.600 0.066 0.000 2.227 238 M HA 0.378 4.870 4.480 0.021 0.000 0.335 238 M C -0.845 175.549 176.300 0.156 0.000 1.053 238 M CA -0.299 55.066 55.300 0.108 0.000 0.973 238 M CB 1.911 34.580 32.600 0.115 0.000 1.623 238 M HN 0.441 nan 8.290 nan 0.000 0.434 239 S N 2.766 118.552 115.700 0.143 0.000 2.669 239 S HA 0.443 4.925 4.470 0.021 0.000 0.315 239 S C -0.639 174.022 174.600 0.102 0.000 1.106 239 S CA -0.922 57.369 58.200 0.153 0.000 1.107 239 S CB 0.994 64.288 63.200 0.157 0.000 0.990 239 S HN 0.486 nan 8.310 nan 0.000 0.471 240 E N 1.604 121.859 120.200 0.092 0.000 2.243 240 E HA 0.362 4.724 4.350 0.021 0.000 0.260 240 E C 0.921 177.504 176.600 -0.029 0.000 0.985 240 E CA -0.933 55.488 56.400 0.035 0.000 0.858 240 E CB 0.567 30.300 29.700 0.054 0.000 1.210 240 E HN 0.510 nan 8.360 nan 0.000 0.411 241 N N -0.086 118.496 118.700 -0.196 0.000 2.060 241 N HA -0.200 4.552 4.740 0.021 0.000 0.195 241 N C 0.466 175.595 175.510 -0.635 0.000 1.028 241 N CA 1.544 54.263 53.050 -0.551 0.000 0.861 241 N CB -0.149 37.714 38.487 -1.041 0.000 1.029 241 N HN 0.261 nan 8.380 nan 0.000 0.428 242 F N -0.418 119.618 119.950 0.144 0.000 2.735 242 F HA 0.463 5.002 4.527 0.021 0.000 0.308 242 F C -0.532 175.314 175.800 0.076 0.000 1.112 242 F CA -0.484 57.569 58.000 0.089 0.000 1.235 242 F CB 0.571 39.614 39.000 0.072 0.000 1.027 242 F HN -0.110 nan 8.300 nan 0.000 0.528 243 L N 1.114 122.447 121.223 0.183 0.000 2.614 243 L HA 0.525 4.877 4.340 0.021 0.000 0.264 243 L C -0.450 176.539 176.870 0.198 0.000 0.940 243 L CA -0.304 54.654 54.840 0.197 0.000 0.903 243 L CB 1.602 43.772 42.059 0.185 0.000 1.306 243 L HN 0.104 nan 8.230 nan 0.000 0.410 244 T N 0.749 115.459 114.554 0.261 0.000 2.824 244 T HA 0.913 5.276 4.350 0.021 0.000 0.280 244 T C -0.240 174.701 174.700 0.401 0.000 0.995 244 T CA -0.140 62.161 62.100 0.335 0.000 1.009 244 T CB 1.582 70.662 68.868 0.352 0.000 0.955 244 T HN 0.795 nan 8.240 nan 0.000 0.452 245 S N 2.648 118.525 115.700 0.294 0.000 2.564 245 S HA 0.741 5.223 4.470 0.021 0.000 0.274 245 S C -1.060 173.275 174.600 -0.441 0.000 1.124 245 S CA -1.023 57.150 58.200 -0.045 0.000 0.869 245 S CB 1.574 64.662 63.200 -0.187 0.000 1.105 245 S HN 1.013 nan 8.310 nan 0.000 0.472 246 I N 1.451 121.451 120.570 -0.949 0.000 2.509 246 I HA 0.479 4.661 4.170 0.021 0.000 0.293 246 I C -1.072 174.720 176.117 -0.542 0.000 1.020 246 I CA -0.671 60.084 61.300 -0.909 0.000 1.088 246 I CB 1.702 38.809 38.000 -1.489 0.000 1.267 246 I HN 0.997 nan 8.210 nan 0.000 0.430 247 H N 7.323 126.196 119.070 -0.329 0.000 2.638 247 H HA 0.508 5.076 4.556 0.021 0.000 0.317 247 H C -1.180 174.096 175.328 -0.085 0.000 1.006 247 H CA -0.885 55.072 56.048 -0.153 0.000 1.222 247 H CB 1.200 30.956 29.762 -0.009 0.000 1.419 247 H HN 0.478 nan 8.280 nan 0.000 0.489 248 I N 6.876 127.508 120.570 0.103 0.000 2.304 248 I HA 0.128 4.310 4.170 0.021 0.000 0.291 248 I C -0.364 175.716 176.117 -0.061 0.000 1.018 248 I CA -0.254 61.053 61.300 0.012 0.000 1.260 248 I CB 1.075 39.095 38.000 0.033 0.000 1.390 248 I HN 0.370 nan 8.210 nan 0.000 0.475 249 L N 6.041 127.151 121.223 -0.189 0.000 2.379 249 L HA 0.424 4.777 4.340 0.021 0.000 0.269 249 L C 0.323 177.111 176.870 -0.136 0.000 1.084 249 L CA -0.825 53.904 54.840 -0.184 0.000 0.802 249 L CB 0.394 42.315 42.059 -0.231 0.000 1.175 249 L HN 0.663 nan 8.230 nan 0.000 0.448 250 N N -0.313 118.331 118.700 -0.093 0.000 2.671 250 N HA -0.152 4.600 4.740 0.021 0.000 0.261 250 N C -0.761 174.718 175.510 -0.052 0.000 1.053 250 N CA -0.169 52.840 53.050 -0.068 0.000 0.732 250 N CB -1.010 37.427 38.487 -0.083 0.000 0.887 250 N HN 0.246 nan 8.380 nan 0.000 0.546 251 V N 0.808 120.706 119.914 -0.027 0.000 2.599 251 V HA 0.040 4.173 4.120 0.021 0.000 0.300 251 V C 0.767 176.861 176.094 0.001 0.000 1.034 251 V CA 0.470 62.767 62.300 -0.004 0.000 1.115 251 V CB 0.565 32.397 31.823 0.015 0.000 0.934 251 V HN 0.512 nan 8.190 nan 0.000 0.485 252 D N 2.691 123.096 120.400 0.009 0.000 2.553 252 D HA 0.357 5.010 4.640 0.021 0.000 0.249 252 D C 0.955 177.274 176.300 0.030 0.000 1.062 252 D CA -0.539 53.469 54.000 0.013 0.000 1.085 252 D CB 1.154 41.956 40.800 0.003 0.000 1.350 252 D HN 0.193 nan 8.370 nan 0.000 0.575 253 S N -0.494 115.221 115.700 0.025 0.000 2.380 253 S HA -0.231 4.251 4.470 0.021 0.000 0.229 253 S C 1.938 176.562 174.600 0.041 0.000 1.043 253 S CA 1.709 59.927 58.200 0.031 0.000 1.038 253 S CB -0.741 62.472 63.200 0.022 0.000 0.872 253 S HN 0.676 nan 8.310 nan 0.000 0.456 254 A N 1.445 124.289 122.820 0.039 0.000 2.125 254 A HA -0.119 4.213 4.320 0.021 0.000 0.219 254 A C 1.554 179.183 177.584 0.075 0.000 1.156 254 A CA 1.335 53.399 52.037 0.045 0.000 0.671 254 A CB -0.337 18.685 19.000 0.037 0.000 0.794 254 A HN 0.384 nan 8.150 nan 0.000 0.459 255 D N -0.245 120.220 120.400 0.109 0.000 2.347 255 D HA 0.052 4.704 4.640 0.021 0.000 0.213 255 D C 0.258 176.711 176.300 0.255 0.000 0.985 255 D CA 0.269 54.396 54.000 0.211 0.000 0.879 255 D CB 0.061 40.975 40.800 0.189 0.000 0.919 255 D HN 0.247 nan 8.370 nan 0.000 0.526 256 I N 0.989 121.650 120.570 0.151 0.000 2.416 256 I HA 0.428 4.610 4.170 0.021 0.000 0.288 256 I C 1.349 177.540 176.117 0.124 0.000 1.051 256 I CA 0.320 61.706 61.300 0.143 0.000 1.375 256 I CB 0.488 38.538 38.000 0.084 0.000 1.407 256 I HN 0.023 nan 8.210 nan 0.000 0.516 257 G N 6.003 114.901 108.800 0.162 0.000 2.320 257 G HA2 -0.016 3.956 3.960 0.021 0.000 0.274 257 G HA3 -0.016 3.956 3.960 0.021 0.000 0.274 257 G C -1.100 173.889 174.900 0.149 0.000 1.324 257 G CA -0.779 44.379 45.100 0.095 0.000 0.957 257 G HN 0.645 nan 8.290 nan 0.000 0.481 258 E N -0.511 119.716 120.200 0.046 0.000 2.266 258 E HA 0.623 4.986 4.350 0.021 0.000 0.277 258 E C -1.310 175.281 176.600 -0.015 0.000 1.018 258 E CA -0.635 55.818 56.400 0.089 0.000 0.840 258 E CB 0.911 30.637 29.700 0.042 0.000 1.082 258 E HN 0.425 nan 8.360 nan 0.000 0.395 259 Y N 2.029 122.380 120.300 0.085 0.000 2.446 259 Y HA 0.276 4.838 4.550 0.021 0.000 0.345 259 Y C -0.557 175.417 175.900 0.125 0.000 0.984 259 Y CA -0.887 57.305 58.100 0.153 0.000 1.058 259 Y CB 2.274 40.871 38.460 0.229 0.000 1.220 259 Y HN 0.473 nan 8.280 nan 0.000 0.455 260 Q N 1.876 121.807 119.800 0.218 0.000 2.340 260 Q HA 0.496 4.849 4.340 0.021 0.000 0.268 260 Q C -1.356 174.544 176.000 -0.167 0.000 1.031 260 Q CA -0.481 55.325 55.803 0.006 0.000 0.804 260 Q CB 2.388 31.120 28.738 -0.011 0.000 1.286 260 Q HN 0.687 nan 8.270 nan 0.000 0.448 261 C N 3.309 122.230 119.300 -0.632 0.000 2.281 261 C HA 0.622 5.094 4.460 0.021 0.000 0.323 261 C C -0.667 174.034 174.990 -0.481 0.000 1.270 261 C CA -0.544 57.816 59.018 -1.097 0.000 1.559 261 C CB -0.315 26.252 27.740 -1.955 0.000 2.239 261 C HN 0.847 nan 8.230 nan 0.000 0.488 262 K N 4.692 124.972 120.400 -0.201 0.000 2.206 262 K HA 0.755 5.087 4.320 0.021 0.000 0.264 262 K C -0.621 176.025 176.600 0.077 0.000 0.967 262 K CA -0.181 56.119 56.287 0.022 0.000 0.844 262 K CB 1.239 33.765 32.500 0.045 0.000 1.099 262 K HN 0.839 nan 8.250 nan 0.000 0.441 263 A N 2.486 125.397 122.820 0.151 0.000 2.365 263 A HA 0.648 4.981 4.320 0.021 0.000 0.318 263 A C -1.102 176.509 177.584 0.045 0.000 1.091 263 A CA -0.689 51.361 52.037 0.023 0.000 0.763 263 A CB 1.414 20.253 19.000 -0.267 0.000 1.248 263 A HN 0.788 nan 8.150 nan 0.000 0.442 264 S N 1.357 117.137 115.700 0.133 0.000 2.564 264 S HA 0.824 5.307 4.470 0.021 0.000 0.274 264 S C -0.677 174.070 174.600 0.245 0.000 1.124 264 S CA -0.639 57.657 58.200 0.161 0.000 0.869 264 S CB 1.731 64.989 63.200 0.097 0.000 1.105 264 S HN 1.238 nan 8.310 nan 0.000 0.472 265 N N -0.112 118.702 118.700 0.190 0.000 3.439 265 N HA 0.434 5.186 4.740 0.021 0.000 0.343 265 N C -0.341 175.195 175.510 0.044 0.000 1.597 265 N CA -0.738 52.362 53.050 0.083 0.000 0.733 265 N CB -0.514 37.969 38.487 -0.005 0.000 1.973 265 N HN 0.380 nan 8.380 nan 0.000 0.646 266 D N -0.883 119.520 120.400 0.006 0.000 2.218 266 D HA -0.068 4.584 4.640 0.021 0.000 0.204 266 D C 1.375 177.682 176.300 0.012 0.000 0.976 266 D CA 1.565 55.567 54.000 0.004 0.000 0.853 266 D CB 0.032 40.825 40.800 -0.011 0.000 0.939 266 D HN 0.449 nan 8.370 nan 0.000 0.481 267 V N -4.413 115.515 119.914 0.022 0.000 3.556 267 V HA 0.630 4.762 4.120 0.021 0.000 0.287 267 V C 0.761 176.876 176.094 0.036 0.000 1.422 267 V CA 0.487 62.799 62.300 0.021 0.000 1.038 267 V CB 0.769 32.600 31.823 0.014 0.000 0.850 267 V HN 0.102 nan 8.190 nan 0.000 0.437 268 G N 0.116 108.951 108.800 0.058 0.000 2.340 268 G HA2 0.574 4.547 3.960 0.021 0.000 0.299 268 G HA3 0.574 4.547 3.960 0.021 0.000 0.299 268 G C -1.101 173.850 174.900 0.084 0.000 1.291 268 G CA 0.122 45.261 45.100 0.065 0.000 0.841 268 G HN 1.031 nan 8.290 nan 0.000 0.500 269 S N -1.696 114.055 115.700 0.085 0.000 2.651 269 S HA 0.868 5.350 4.470 0.021 0.000 0.279 269 S C -1.587 173.101 174.600 0.146 0.000 1.148 269 S CA -0.864 57.391 58.200 0.092 0.000 0.837 269 S CB 2.492 65.726 63.200 0.056 0.000 1.138 269 S HN 1.380 nan 8.310 nan 0.000 0.478 270 Y N -0.573 119.715 120.300 -0.020 0.000 2.581 270 Y HA 0.592 5.154 4.550 0.021 0.000 0.337 270 Y C -1.001 174.998 175.900 0.166 0.000 1.108 270 Y CA -0.279 57.840 58.100 0.032 0.000 1.033 270 Y CB 2.549 40.983 38.460 -0.042 0.000 1.318 270 Y HN 0.887 nan 8.280 nan 0.000 0.459 271 T N 2.904 117.538 114.554 0.134 0.000 2.812 271 T HA 0.327 4.689 4.350 0.021 0.000 0.282 271 T C -1.346 173.381 174.700 0.045 0.000 0.990 271 T CA -0.382 61.764 62.100 0.078 0.000 0.960 271 T CB 0.717 69.525 68.868 -0.099 0.000 0.948 271 T HN 0.700 nan 8.240 nan 0.000 0.438 272 c N 4.562 122.938 118.600 -0.373 0.000 2.350 272 c HA 0.782 5.364 4.570 0.021 0.000 0.348 272 c C -0.199 173.689 174.090 -0.335 0.000 1.260 272 c CA -0.228 55.763 56.329 -0.563 0.000 1.966 272 c CB -0.722 40.909 42.510 -1.465 0.000 2.380 272 c HN 0.711 nan 8.230 nan 0.000 0.535 273 V N 6.053 125.871 119.914 -0.160 0.000 2.448 273 V HA 0.817 4.950 4.120 0.021 0.000 0.295 273 V C 0.717 176.806 176.094 -0.008 0.000 1.025 273 V CA 0.071 62.335 62.300 -0.059 0.000 0.859 273 V CB 1.240 33.046 31.823 -0.029 0.000 0.988 273 V HN 1.170 nan 8.190 nan 0.000 0.431 274 G N 2.608 111.455 108.800 0.078 0.000 2.574 274 G HA2 0.765 4.738 3.960 0.021 0.000 0.299 274 G HA3 0.765 4.738 3.960 0.021 0.000 0.299 274 G C -0.806 174.196 174.900 0.170 0.000 1.298 274 G CA -0.455 44.706 45.100 0.102 0.000 0.952 274 G HN 0.881 nan 8.290 nan 0.000 0.477 275 S N -0.213 115.567 115.700 0.133 0.000 2.542 275 S HA 0.742 5.224 4.470 0.021 0.000 0.293 275 S C -0.756 173.915 174.600 0.118 0.000 1.089 275 S CA -0.836 57.467 58.200 0.171 0.000 0.961 275 S CB 1.865 65.142 63.200 0.128 0.000 1.062 275 S HN 0.493 nan 8.310 nan 0.000 0.483 276 I N 3.111 123.777 120.570 0.160 0.000 2.354 276 I HA 0.471 4.654 4.170 0.021 0.000 0.292 276 I C 0.665 176.845 176.117 0.105 0.000 0.989 276 I CA -0.232 61.124 61.300 0.093 0.000 1.188 276 I CB 0.986 39.035 38.000 0.081 0.000 1.342 276 I HN 1.005 nan 8.210 nan 0.000 0.457 277 T N 4.031 118.625 114.554 0.068 0.000 2.942 277 T HA 0.759 5.122 4.350 0.021 0.000 0.289 277 T C -0.675 174.052 174.700 0.045 0.000 1.044 277 T CA -0.776 61.359 62.100 0.058 0.000 1.023 277 T CB 2.362 71.259 68.868 0.047 0.000 1.123 277 T HN 0.305 nan 8.240 nan 0.000 0.512 278 L N 0.836 122.082 121.223 0.039 0.000 2.334 278 L HA 0.719 5.071 4.340 0.021 0.000 0.276 278 L C -0.345 176.539 176.870 0.023 0.000 1.014 278 L CA -0.769 54.090 54.840 0.031 0.000 0.815 278 L CB 1.771 43.849 42.059 0.032 0.000 1.268 278 L HN 0.899 nan 8.230 nan 0.000 0.428 279 K N 4.118 124.530 120.400 0.019 0.000 2.213 279 K HA 0.788 5.120 4.320 0.021 0.000 0.270 279 K C -0.297 176.311 176.600 0.012 0.000 1.002 279 K CA 0.356 56.651 56.287 0.014 0.000 0.868 279 K CB 0.985 33.492 32.500 0.011 0.000 1.093 279 K HN 1.057 nan 8.250 nan 0.000 0.454 280 A N 0.000 122.827 122.820 0.011 0.000 2.254 280 A HA 0.000 4.332 4.320 0.021 0.000 0.244 280 A CA 0.000 52.042 52.037 0.009 0.000 0.836 280 A CB 0.000 19.004 19.000 0.007 0.000 0.831 280 A HN 0.000 nan 8.150 nan 0.000 0.486