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 1fm7_1_B DATA FIRST_RESID 4 DATA SEQUENCE SITAITVENL EYPAVVTSPV TGKSYFLGGA GERGLTIEGN FIKFTAIGVY DATA SEQUENCE LEDIAVASLA AKWKGKSSEE LLETLDFYRD IISGPFEKLI RGSKIRELSG DATA SEQUENCE PEYSRKVMEN CVAHLKSVGT YGDAEAEAMQ KFAEAFKPVN FPPGASVFYR DATA SEQUENCE QSPDGILGLS FSPDTSIPEK EAALIENKAV SSAVLETMIG EHAVSPDLKR DATA SEQUENCE CLAARLPALL NE 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.597 174.600 -0.006 0.000 1.055 4 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 4 S CB 0.000 63.186 63.200 -0.024 0.000 0.593 5 I N 4.159 124.729 120.570 -0.001 0.000 7.658 5 I HA -0.174 3.995 4.170 -0.001 0.000 0.126 5 I C 0.147 176.300 176.117 0.061 0.000 1.662 5 I CA 2.194 63.515 61.300 0.035 0.000 2.297 5 I CB -1.155 36.859 38.000 0.023 0.000 3.355 5 I HN 0.919 nan 8.210 nan 0.000 0.241 6 T N 4.568 119.160 114.554 0.063 0.000 2.870 6 T HA 0.921 5.271 4.350 -0.001 0.000 0.277 6 T C 0.276 175.029 174.700 0.088 0.000 1.000 6 T CA -0.212 61.929 62.100 0.069 0.000 0.982 6 T CB 1.840 70.738 68.868 0.051 0.000 1.249 6 T HN 1.272 nan 8.240 nan 0.000 0.589 7 A N 0.144 123.021 122.820 0.094 0.000 2.286 7 A HA 0.770 5.090 4.320 -0.001 0.000 0.286 7 A C -0.312 177.334 177.584 0.102 0.000 1.097 7 A CA -0.992 51.117 52.037 0.122 0.000 0.821 7 A CB -0.090 18.987 19.000 0.128 0.000 1.076 7 A HN 0.822 nan 8.150 nan 0.000 0.490 8 I N 0.297 120.947 120.570 0.133 0.000 2.582 8 I HA 0.369 4.539 4.170 -0.001 0.000 0.292 8 I C -0.510 175.715 176.117 0.180 0.000 1.066 8 I CA -0.292 61.069 61.300 0.101 0.000 1.053 8 I CB 2.697 40.705 38.000 0.013 0.000 1.241 8 I HN 0.531 nan 8.210 nan 0.000 0.421 9 T N 4.962 119.598 114.554 0.136 0.000 2.807 9 T HA 0.518 4.867 4.350 -0.001 0.000 0.279 9 T C -0.554 174.224 174.700 0.130 0.000 0.993 9 T CA -0.458 61.738 62.100 0.161 0.000 0.970 9 T CB 1.868 70.800 68.868 0.107 0.000 0.950 9 T HN 0.207 nan 8.240 nan 0.000 0.441 10 V N 4.239 124.256 119.914 0.171 0.000 2.349 10 V HA 0.378 4.497 4.120 -0.001 0.000 0.284 10 V C 0.070 176.228 176.094 0.106 0.000 1.014 10 V CA -0.793 61.580 62.300 0.122 0.000 0.826 10 V CB 0.991 32.889 31.823 0.125 0.000 1.009 10 V HN 0.968 nan 8.190 nan 0.000 0.431 11 E N 4.598 124.840 120.200 0.069 0.000 2.271 11 E HA -0.228 4.121 4.350 -0.001 0.000 0.223 11 E C 0.603 177.230 176.600 0.044 0.000 1.223 11 E CA 0.720 57.147 56.400 0.046 0.000 0.704 11 E CB -1.097 28.624 29.700 0.035 0.000 1.194 11 E HN 0.991 nan 8.360 nan 0.000 0.375 12 N N -1.935 116.794 118.700 0.049 0.000 2.778 12 N HA -0.240 4.499 4.740 -0.001 0.000 0.249 12 N C -0.035 175.501 175.510 0.043 0.000 1.069 12 N CA 1.322 54.396 53.050 0.040 0.000 0.831 12 N CB -1.170 37.331 38.487 0.023 0.000 1.142 12 N HN 0.380 nan 8.380 nan 0.000 0.573 13 L N 1.148 122.413 121.223 0.070 0.000 2.283 13 L HA 0.252 4.591 4.340 -0.001 0.000 0.281 13 L C 0.823 177.745 176.870 0.087 0.000 1.033 13 L CA -0.249 54.623 54.840 0.053 0.000 0.848 13 L CB 1.285 43.395 42.059 0.085 0.000 1.226 13 L HN -0.019 nan 8.230 nan 0.000 0.429 14 E N 2.703 122.914 120.200 0.018 0.000 2.316 14 E HA 0.111 4.460 4.350 -0.001 0.000 0.275 14 E C -1.509 175.073 176.600 -0.031 0.000 1.029 14 E CA -0.252 56.183 56.400 0.059 0.000 0.871 14 E CB 0.919 30.646 29.700 0.045 0.000 1.022 14 E HN 0.295 nan 8.360 nan 0.000 0.418 15 Y N 5.171 125.534 120.300 0.106 0.000 2.575 15 Y HA 0.228 4.778 4.550 -0.001 0.000 0.326 15 Y C -1.812 174.205 175.900 0.196 0.000 0.979 15 Y CA -2.260 55.943 58.100 0.172 0.000 1.286 15 Y CB 1.187 39.717 38.460 0.117 0.000 1.093 15 Y HN 0.359 nan 8.280 nan 0.000 0.501 16 P HA -0.055 nan 4.420 nan 0.000 0.267 16 P C 0.353 177.861 177.300 0.347 0.000 1.201 16 P CA 0.387 63.642 63.100 0.259 0.000 0.775 16 P CB 1.339 33.151 31.700 0.186 0.000 0.854 17 A N 2.794 125.765 122.820 0.251 0.000 1.933 17 A HA -0.010 4.310 4.320 -0.001 0.000 0.218 17 A C 1.098 178.891 177.584 0.349 0.000 1.175 17 A CA 1.615 53.801 52.037 0.249 0.000 0.628 17 A CB -0.450 18.652 19.000 0.169 0.000 0.814 17 A HN 0.490 nan 8.150 nan 0.000 0.444 18 V N -0.656 119.451 119.914 0.322 0.000 3.007 18 V HA 0.641 4.761 4.120 -0.001 0.000 0.311 18 V C -1.267 174.959 176.094 0.219 0.000 1.120 18 V CA -0.200 62.293 62.300 0.323 0.000 0.980 18 V CB 2.330 34.289 31.823 0.227 0.000 1.033 18 V HN 0.835 nan 8.190 nan 0.000 0.429 19 V N 1.978 121.993 119.914 0.169 0.000 3.147 19 V HA 0.841 4.961 4.120 -0.001 0.000 0.306 19 V C -0.626 175.540 176.094 0.119 0.000 1.209 19 V CA -0.420 61.904 62.300 0.040 0.000 1.023 19 V CB 1.921 33.616 31.823 -0.213 0.000 1.059 19 V HN 0.857 nan 8.190 nan 0.000 0.435 20 T N 2.119 116.708 114.554 0.059 0.000 2.824 20 T HA 0.546 4.895 4.350 -0.001 0.000 0.282 20 T C -0.215 174.513 174.700 0.047 0.000 0.993 20 T CA -0.201 61.936 62.100 0.063 0.000 0.967 20 T CB 1.475 70.353 68.868 0.016 0.000 0.960 20 T HN 1.155 nan 8.240 nan 0.000 0.441 21 S N 3.966 119.734 115.700 0.114 0.000 2.499 21 S HA 0.278 4.747 4.470 -0.001 0.000 0.275 21 S C -1.344 173.245 174.600 -0.019 0.000 1.257 21 S CA -1.607 56.625 58.200 0.053 0.000 1.050 21 S CB 0.625 63.936 63.200 0.185 0.000 0.937 21 S HN 0.466 nan 8.310 nan 0.000 0.490 22 P HA 0.038 nan 4.420 nan 0.000 0.241 22 P C 1.070 178.334 177.300 -0.060 0.000 1.191 22 P CA 0.285 63.344 63.100 -0.068 0.000 0.771 22 P CB 0.145 31.789 31.700 -0.093 0.000 0.929 23 V N 0.519 120.397 119.914 -0.060 0.000 2.492 23 V HA -0.061 4.058 4.120 -0.001 0.000 0.241 23 V C 2.584 178.669 176.094 -0.015 0.000 1.041 23 V CA 2.421 64.693 62.300 -0.047 0.000 1.057 23 V CB -1.282 30.503 31.823 -0.063 0.000 0.711 23 V HN 0.260 nan 8.190 nan 0.000 0.468 24 T N -3.284 111.277 114.554 0.011 0.000 3.014 24 T HA 0.322 4.672 4.350 -0.001 0.000 0.250 24 T C 1.626 176.323 174.700 -0.004 0.000 1.060 24 T CA 0.951 63.062 62.100 0.018 0.000 1.040 24 T CB 0.806 69.709 68.868 0.057 0.000 0.971 24 T HN 0.919 nan 8.240 nan 0.000 0.497 25 G N 1.811 110.606 108.800 -0.008 0.000 2.184 25 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.264 25 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.264 25 G C 0.028 174.896 174.900 -0.053 0.000 0.975 25 G CA 0.393 45.479 45.100 -0.024 0.000 0.642 25 G HN 0.671 nan 8.290 nan 0.000 0.536 26 K N 0.319 120.665 120.400 -0.090 0.000 2.090 26 K HA 0.624 4.943 4.320 -0.001 0.000 0.250 26 K C 0.000 176.392 176.600 -0.347 0.000 1.004 26 K CA -0.165 55.981 56.287 -0.234 0.000 0.919 26 K CB 1.065 33.364 32.500 -0.333 0.000 1.045 26 K HN 0.130 nan 8.250 nan 0.000 0.471 27 S N 0.657 116.116 115.700 -0.401 0.000 2.503 27 S HA 0.526 4.995 4.470 -0.001 0.000 0.301 27 S C -1.312 173.067 174.600 -0.368 0.000 1.087 27 S CA -0.792 57.255 58.200 -0.255 0.000 1.042 27 S CB 0.492 63.657 63.200 -0.057 0.000 1.043 27 S HN 0.357 nan 8.310 nan 0.000 0.489 28 Y N 1.095 121.447 120.300 0.087 0.000 2.602 28 Y HA 0.726 5.276 4.550 -0.001 0.000 0.342 28 Y C -0.363 175.699 175.900 0.270 0.000 1.029 28 Y CA -1.661 56.509 58.100 0.117 0.000 1.080 28 Y CB 0.865 39.383 38.460 0.096 0.000 1.284 28 Y HN 0.703 nan 8.280 nan 0.000 0.485 29 F N -0.107 120.082 119.950 0.398 0.000 2.546 29 F HA 0.701 5.228 4.527 -0.001 0.000 0.320 29 F C -1.095 174.846 175.800 0.235 0.000 1.076 29 F CA -1.708 56.468 58.000 0.293 0.000 0.928 29 F CB 0.848 39.929 39.000 0.135 0.000 1.189 29 F HN 0.308 nan 8.300 nan 0.000 0.465 30 L N 3.623 124.976 121.223 0.217 0.000 2.433 30 L HA 0.424 4.764 4.340 -0.001 0.000 0.275 30 L C 1.013 177.850 176.870 -0.057 0.000 1.128 30 L CA 0.578 55.244 54.840 -0.289 0.000 0.875 30 L CB 0.610 42.540 42.059 -0.215 0.000 1.171 30 L HN 0.973 nan 8.230 nan 0.000 0.463 31 G N 3.296 111.970 108.800 -0.209 0.000 2.453 31 G HA2 0.436 4.395 3.960 -0.001 0.000 0.215 31 G HA3 0.436 4.395 3.960 -0.001 0.000 0.215 31 G C 0.513 175.387 174.900 -0.043 0.000 1.147 31 G CA 0.571 45.649 45.100 -0.036 0.000 0.802 31 G HN 1.083 nan 8.290 nan 0.000 0.535 32 G N -2.040 106.667 108.800 -0.155 0.000 2.355 32 G HA2 0.647 4.606 3.960 -0.001 0.000 0.296 32 G HA3 0.647 4.606 3.960 -0.001 0.000 0.296 32 G C -1.723 173.025 174.900 -0.253 0.000 1.507 32 G CA 0.155 45.170 45.100 -0.141 0.000 0.823 32 G HN 1.046 nan 8.290 nan 0.000 0.569 33 A N -0.944 121.724 122.820 -0.254 0.000 2.549 33 A HA 1.080 5.400 4.320 -0.001 0.000 0.297 33 A C 0.120 177.565 177.584 -0.233 0.000 1.061 33 A CA 0.342 52.140 52.037 -0.398 0.000 0.690 33 A CB 1.777 20.371 19.000 -0.678 0.000 1.287 33 A HN 2.431 nan 8.150 nan 0.000 0.402 34 G N -0.075 108.605 108.800 -0.200 0.000 2.706 34 G HA2 0.675 4.634 3.960 -0.001 0.000 0.307 34 G HA3 0.675 4.634 3.960 -0.001 0.000 0.307 34 G C -1.275 173.615 174.900 -0.017 0.000 1.307 34 G CA -0.127 44.925 45.100 -0.081 0.000 0.790 34 G HN 1.049 nan 8.290 nan 0.000 0.503 35 E N -0.603 119.631 120.200 0.057 0.000 2.299 35 E HA 0.837 5.187 4.350 -0.001 0.000 0.265 35 E C -0.945 175.782 176.600 0.211 0.000 0.911 35 E CA -1.096 55.387 56.400 0.139 0.000 0.789 35 E CB 2.434 32.246 29.700 0.187 0.000 1.246 35 E HN 0.280 nan 8.360 nan 0.000 0.427 36 R N -0.053 120.603 120.500 0.261 0.000 2.799 36 R HA 0.798 5.137 4.340 -0.001 0.000 0.270 36 R C -0.354 176.152 176.300 0.343 0.000 1.010 36 R CA -0.460 55.830 56.100 0.317 0.000 0.916 36 R CB 1.940 32.347 30.300 0.179 0.000 1.228 36 R HN 0.947 nan 8.270 nan 0.000 0.469 37 G N 0.080 109.103 108.800 0.373 0.000 2.399 37 G HA2 0.320 4.279 3.960 -0.001 0.000 0.256 37 G HA3 0.320 4.279 3.960 -0.001 0.000 0.256 37 G C -1.982 173.047 174.900 0.216 0.000 1.236 37 G CA -0.776 44.450 45.100 0.211 0.000 0.914 37 G HN 0.271 nan 8.290 nan 0.000 0.482 38 L N 1.381 122.688 121.223 0.140 0.000 2.438 38 L HA 0.473 4.813 4.340 -0.001 0.000 0.270 38 L C 0.114 177.116 176.870 0.219 0.000 0.972 38 L CA -0.902 54.025 54.840 0.145 0.000 0.831 38 L CB 2.432 44.462 42.059 -0.049 0.000 1.273 38 L HN 0.770 nan 8.230 nan 0.000 0.405 39 T N 0.768 115.501 114.554 0.299 0.000 2.752 39 T HA 0.512 4.861 4.350 -0.001 0.000 0.295 39 T C -0.077 174.705 174.700 0.138 0.000 0.923 39 T CA -0.129 62.128 62.100 0.262 0.000 1.112 39 T CB 0.126 69.129 68.868 0.225 0.000 0.884 39 T HN 0.350 nan 8.240 nan 0.000 0.525 40 I N 3.257 123.895 120.570 0.113 0.000 2.428 40 I HA 0.251 4.421 4.170 -0.001 0.000 0.279 40 I C 0.170 176.323 176.117 0.060 0.000 1.040 40 I CA -0.634 60.712 61.300 0.078 0.000 1.171 40 I CB 0.337 38.384 38.000 0.078 0.000 1.312 40 I HN 0.820 nan 8.210 nan 0.000 0.470 41 E N 4.267 124.498 120.200 0.051 0.000 2.305 41 E HA -0.213 4.136 4.350 -0.001 0.000 0.242 41 E C 0.984 177.610 176.600 0.043 0.000 1.143 41 E CA 0.416 56.840 56.400 0.039 0.000 0.716 41 E CB -1.364 28.355 29.700 0.031 0.000 1.255 41 E HN 1.165 nan 8.360 nan 0.000 0.391 42 G N 0.477 109.308 108.800 0.052 0.000 2.363 42 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.238 42 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.238 42 G C -0.033 174.912 174.900 0.075 0.000 1.062 42 G CA 0.395 45.527 45.100 0.053 0.000 0.629 42 G HN 0.578 nan 8.290 nan 0.000 0.514 43 N N 0.272 119.021 118.700 0.081 0.000 2.485 43 N HA 0.514 5.254 4.740 -0.001 0.000 0.243 43 N C -0.301 175.296 175.510 0.145 0.000 0.987 43 N CA -0.967 52.142 53.050 0.099 0.000 0.940 43 N CB 1.041 39.561 38.487 0.056 0.000 1.122 43 N HN 0.303 nan 8.380 nan 0.000 0.509 44 F N 3.298 123.267 119.950 0.031 0.000 2.519 44 F HA 0.196 4.723 4.527 -0.001 0.000 0.381 44 F C -0.244 175.593 175.800 0.061 0.000 1.076 44 F CA -0.928 57.100 58.000 0.047 0.000 1.095 44 F CB -0.068 38.954 39.000 0.036 0.000 1.046 44 F HN 0.466 nan 8.300 nan 0.000 0.559 45 I N 7.443 127.819 120.570 -0.323 0.000 2.396 45 I HA 0.091 4.260 4.170 -0.001 0.000 0.289 45 I C 0.228 175.992 176.117 -0.587 0.000 1.056 45 I CA -0.505 60.582 61.300 -0.354 0.000 1.365 45 I CB 0.572 38.508 38.000 -0.107 0.000 1.407 45 I HN 0.456 nan 8.210 nan 0.000 0.509 46 K N 5.952 126.023 120.400 -0.547 0.000 2.339 46 K HA 0.201 4.520 4.320 -0.001 0.000 0.286 46 K C -0.180 176.263 176.600 -0.263 0.000 1.050 46 K CA 0.081 56.133 56.287 -0.392 0.000 0.956 46 K CB 0.999 33.364 32.500 -0.225 0.000 0.990 46 K HN 0.459 nan 8.250 nan 0.000 0.475 47 F N 0.232 120.093 119.950 -0.149 0.000 2.557 47 F HA 0.007 4.533 4.527 -0.001 0.000 0.278 47 F C 1.142 176.937 175.800 -0.009 0.000 1.051 47 F CA 0.184 58.151 58.000 -0.055 0.000 1.357 47 F CB 0.756 39.744 39.000 -0.020 0.000 1.104 47 F HN 0.525 nan 8.300 nan 0.000 0.654 48 T N -1.635 113.044 114.554 0.207 0.000 2.864 48 T HA 0.821 5.170 4.350 -0.001 0.000 0.299 48 T C -0.798 173.979 174.700 0.129 0.000 1.166 48 T CA -0.834 61.349 62.100 0.139 0.000 1.007 48 T CB 1.775 70.734 68.868 0.152 0.000 1.219 48 T HN 0.129 nan 8.240 nan 0.000 0.506 49 A N 0.829 123.724 122.820 0.125 0.000 2.306 49 A HA 0.879 5.198 4.320 -0.001 0.000 0.330 49 A C -0.915 176.764 177.584 0.158 0.000 1.146 49 A CA -0.814 51.317 52.037 0.156 0.000 0.827 49 A CB 0.713 19.876 19.000 0.271 0.000 1.178 49 A HN 0.943 nan 8.150 nan 0.000 0.490 50 I N 0.277 120.876 120.570 0.050 0.000 2.619 50 I HA 0.698 4.867 4.170 -0.001 0.000 0.292 50 I C 0.067 176.049 176.117 -0.224 0.000 1.100 50 I CA 0.036 61.348 61.300 0.021 0.000 1.043 50 I CB 2.187 40.205 38.000 0.030 0.000 1.239 50 I HN 0.811 nan 8.210 nan 0.000 0.420 51 G N 6.078 114.804 108.800 -0.122 0.000 2.701 51 G HA2 0.624 4.584 3.960 -0.001 0.000 0.300 51 G HA3 0.624 4.584 3.960 -0.001 0.000 0.300 51 G C -2.003 172.878 174.900 -0.031 0.000 1.410 51 G CA -0.538 44.386 45.100 -0.294 0.000 1.014 51 G HN 0.430 nan 8.290 nan 0.000 0.509 52 V N 1.975 121.792 119.914 -0.162 0.000 2.448 52 V HA 0.482 4.601 4.120 -0.001 0.000 0.295 52 V C -1.070 174.884 176.094 -0.233 0.000 1.025 52 V CA -0.811 61.440 62.300 -0.082 0.000 0.859 52 V CB 0.951 32.734 31.823 -0.068 0.000 0.988 52 V HN 0.660 nan 8.190 nan 0.000 0.431 53 Y N 4.449 124.713 120.300 -0.059 0.000 2.409 53 Y HA 0.705 5.255 4.550 -0.001 0.000 0.339 53 Y C 0.009 175.820 175.900 -0.147 0.000 1.033 53 Y CA -0.743 57.282 58.100 -0.124 0.000 1.094 53 Y CB 1.833 40.210 38.460 -0.138 0.000 1.210 53 Y HN 0.424 nan 8.280 nan 0.000 0.456 54 L N 2.410 123.474 121.223 -0.264 0.000 2.346 54 L HA 0.417 4.757 4.340 -0.001 0.000 0.276 54 L C -0.010 176.749 176.870 -0.186 0.000 1.006 54 L CA -0.993 53.676 54.840 -0.285 0.000 0.817 54 L CB 1.849 43.506 42.059 -0.671 0.000 1.272 54 L HN 0.609 nan 8.230 nan 0.000 0.421 55 E N 1.313 121.587 120.200 0.123 0.000 2.442 55 E HA -0.111 4.238 4.350 -0.001 0.000 0.262 55 E C 0.214 176.821 176.600 0.012 0.000 1.004 55 E CA -0.170 56.206 56.400 -0.039 0.000 0.928 55 E CB 1.018 30.714 29.700 -0.006 0.000 0.937 55 E HN 0.694 nan 8.360 nan 0.000 0.446 56 D N 4.047 124.497 120.400 0.082 0.000 2.149 56 D HA -0.280 4.359 4.640 -0.001 0.000 0.194 56 D C 1.735 178.103 176.300 0.113 0.000 1.001 56 D CA 1.928 56.058 54.000 0.217 0.000 0.849 56 D CB -0.732 40.132 40.800 0.107 0.000 0.939 56 D HN 0.653 nan 8.370 nan 0.000 0.449 57 I N -2.784 117.804 120.570 0.031 0.000 3.164 57 I HA 0.066 4.235 4.170 -0.001 0.000 0.278 57 I C 2.049 178.130 176.117 -0.059 0.000 1.320 57 I CA 0.805 62.114 61.300 0.016 0.000 1.422 57 I CB -0.480 37.550 38.000 0.050 0.000 1.066 57 I HN 0.019 nan 8.210 nan 0.000 0.503 58 A N 1.455 124.121 122.820 -0.256 0.000 2.015 58 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 58 A C 2.358 179.794 177.584 -0.246 0.000 1.163 58 A CA 1.687 53.246 52.037 -0.796 0.000 0.646 58 A CB -0.803 17.373 19.000 -1.373 0.000 0.806 58 A HN 0.367 nan 8.150 nan 0.000 0.448 59 V N -0.045 119.842 119.914 -0.044 0.000 2.255 59 V HA -0.291 3.828 4.120 -0.001 0.000 0.247 59 V C 3.050 179.154 176.094 0.016 0.000 1.051 59 V CA 2.083 64.373 62.300 -0.016 0.000 1.018 59 V CB -1.316 30.456 31.823 -0.084 0.000 0.641 59 V HN 0.598 nan 8.190 nan 0.000 0.445 60 A N -0.888 121.941 122.820 0.015 0.000 1.972 60 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 60 A C 2.538 180.167 177.584 0.075 0.000 1.169 60 A CA 2.155 54.215 52.037 0.038 0.000 0.635 60 A CB -0.665 18.355 19.000 0.034 0.000 0.810 60 A HN 0.480 nan 8.150 nan 0.000 0.446 61 S N -0.595 115.168 115.700 0.105 0.000 2.368 61 S HA -0.017 4.452 4.470 -0.001 0.000 0.224 61 S C 1.773 176.508 174.600 0.225 0.000 1.029 61 S CA 1.282 59.597 58.200 0.192 0.000 0.988 61 S CB -0.362 63.050 63.200 0.353 0.000 0.838 61 S HN 0.499 nan 8.310 nan 0.000 0.462 62 L N 1.005 122.371 121.223 0.239 0.000 2.418 62 L HA 0.181 4.520 4.340 -0.001 0.000 0.218 62 L C 2.721 179.778 176.870 0.311 0.000 1.125 62 L CA 0.607 55.675 54.840 0.379 0.000 0.835 62 L CB -0.531 41.767 42.059 0.399 0.000 0.953 62 L HN 0.344 nan 8.230 nan 0.000 0.454 63 A N 0.808 123.727 122.820 0.164 0.000 1.883 63 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 63 A C 2.622 180.226 177.584 0.034 0.000 1.186 63 A CA 1.873 53.968 52.037 0.095 0.000 0.624 63 A CB -0.703 18.328 19.000 0.051 0.000 0.822 63 A HN 0.377 nan 8.150 nan 0.000 0.444 64 A N -0.273 122.553 122.820 0.011 0.000 1.884 64 A HA -0.266 4.054 4.320 -0.001 0.000 0.219 64 A C 2.126 179.611 177.584 -0.165 0.000 1.197 64 A CA 2.237 54.242 52.037 -0.054 0.000 0.637 64 A CB -0.465 18.514 19.000 -0.035 0.000 0.827 64 A HN 0.583 nan 8.150 nan 0.000 0.450 65 K N -2.959 117.255 120.400 -0.311 0.000 2.323 65 K HA 0.027 4.346 4.320 -0.001 0.000 0.197 65 K C 1.050 177.098 176.600 -0.920 0.000 1.043 65 K CA 0.804 56.639 56.287 -0.753 0.000 0.997 65 K CB 0.080 31.874 32.500 -1.176 0.000 0.807 65 K HN 0.765 nan 8.250 nan 0.000 0.497 66 W N 1.488 122.812 121.300 0.039 0.000 2.714 66 W HA 0.243 4.903 4.660 0.000 0.000 0.353 66 W C 0.106 176.595 176.519 -0.049 0.000 0.999 66 W CA -0.856 56.480 57.345 -0.016 0.000 1.629 66 W CB 0.516 29.980 29.460 0.006 0.000 1.106 66 W HN -0.241 nan 8.180 nan 0.000 0.545 67 K N 1.178 121.638 120.400 0.101 0.000 2.484 67 K HA 0.296 4.616 4.320 -0.001 0.000 0.280 67 K C 1.296 177.908 176.600 0.022 0.000 1.013 67 K CA 1.565 57.883 56.287 0.050 0.000 1.029 67 K CB 0.399 32.911 32.500 0.020 0.000 0.902 67 K HN 0.213 nan 8.250 nan 0.000 0.481 68 G N 2.971 111.778 108.800 0.012 0.000 2.234 68 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.235 68 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.235 68 G C -0.319 174.581 174.900 -0.001 0.000 0.997 68 G CA -0.141 44.959 45.100 -0.001 0.000 0.623 68 G HN 0.546 nan 8.290 nan 0.000 0.514 69 K N 1.952 122.359 120.400 0.011 0.000 2.270 69 K HA 0.496 4.816 4.320 -0.001 0.000 0.276 69 K C 1.051 177.623 176.600 -0.047 0.000 1.023 69 K CA 0.462 56.749 56.287 -0.000 0.000 0.955 69 K CB 1.363 33.889 32.500 0.043 0.000 0.975 69 K HN 0.681 nan 8.250 nan 0.000 0.471 70 S N 0.606 116.278 115.700 -0.046 0.000 2.614 70 S HA 0.096 4.566 4.470 -0.001 0.000 0.265 70 S C 1.194 175.739 174.600 -0.091 0.000 1.303 70 S CA -0.448 57.719 58.200 -0.054 0.000 1.000 70 S CB 1.151 64.331 63.200 -0.033 0.000 0.935 70 S HN 0.441 nan 8.310 nan 0.000 0.551 71 S N 1.160 116.815 115.700 -0.075 0.000 2.382 71 S HA -0.093 4.377 4.470 -0.001 0.000 0.228 71 S C 1.700 176.262 174.600 -0.063 0.000 1.027 71 S CA 1.566 59.717 58.200 -0.082 0.000 0.991 71 S CB -0.610 62.566 63.200 -0.040 0.000 0.823 71 S HN 0.816 nan 8.310 nan 0.000 0.469 72 E N 1.359 121.536 120.200 -0.039 0.000 2.106 72 E HA -0.099 4.251 4.350 -0.001 0.000 0.192 72 E C 1.978 178.564 176.600 -0.023 0.000 0.984 72 E CA 0.887 57.275 56.400 -0.021 0.000 0.806 72 E CB -0.193 29.499 29.700 -0.013 0.000 0.750 72 E HN 0.575 nan 8.360 nan 0.000 0.458 73 E N 0.264 120.440 120.200 -0.040 0.000 2.047 73 E HA -0.126 4.224 4.350 -0.001 0.000 0.191 73 E C 1.967 178.525 176.600 -0.071 0.000 0.987 73 E CA 0.603 56.985 56.400 -0.031 0.000 0.799 73 E CB -0.024 29.666 29.700 -0.017 0.000 0.752 73 E HN 0.192 nan 8.360 nan 0.000 0.449 74 L N 0.616 121.721 121.223 -0.196 0.000 2.012 74 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 74 L C 2.701 179.499 176.870 -0.120 0.000 1.073 74 L CA 0.677 55.249 54.840 -0.446 0.000 0.748 74 L CB -0.510 41.016 42.059 -0.888 0.000 0.891 74 L HN 0.282 nan 8.230 nan 0.000 0.431 75 L N -0.031 121.211 121.223 0.032 0.000 2.129 75 L HA -0.206 4.134 4.340 -0.001 0.000 0.212 75 L C 2.224 179.214 176.870 0.200 0.000 1.087 75 L CA 1.796 56.769 54.840 0.221 0.000 0.757 75 L CB -0.504 41.617 42.059 0.104 0.000 0.896 75 L HN 0.234 nan 8.230 nan 0.000 0.434 76 E N -1.118 119.144 120.200 0.104 0.000 2.479 76 E HA 0.125 4.475 4.350 -0.001 0.000 0.193 76 E C 0.170 176.833 176.600 0.105 0.000 1.049 76 E CA 0.191 56.640 56.400 0.081 0.000 0.870 76 E CB -0.148 29.579 29.700 0.044 0.000 0.944 76 E HN 0.367 nan 8.360 nan 0.000 0.492 77 T N 1.987 116.622 114.554 0.135 0.000 2.853 77 T HA 0.303 4.653 4.350 -0.001 0.000 0.317 77 T C 1.503 176.321 174.700 0.197 0.000 1.059 77 T CA -0.277 61.901 62.100 0.131 0.000 0.954 77 T CB 0.765 69.674 68.868 0.070 0.000 0.994 77 T HN -0.016 nan 8.240 nan 0.000 0.479 78 L N 1.762 123.090 121.223 0.176 0.000 2.127 78 L HA -0.114 4.226 4.340 -0.001 0.000 0.211 78 L C 2.386 179.348 176.870 0.153 0.000 1.089 78 L CA 1.165 56.110 54.840 0.175 0.000 0.757 78 L CB -0.248 41.856 42.059 0.074 0.000 0.899 78 L HN 0.551 nan 8.230 nan 0.000 0.434 79 D N -0.106 120.392 120.400 0.164 0.000 2.178 79 D HA -0.249 4.391 4.640 -0.001 0.000 0.201 79 D C 1.993 178.368 176.300 0.124 0.000 0.980 79 D CA 0.929 55.062 54.000 0.222 0.000 0.842 79 D CB -0.014 41.025 40.800 0.398 0.000 0.948 79 D HN 0.296 nan 8.370 nan 0.000 0.472 80 F N -0.392 119.275 119.950 -0.470 0.000 2.075 80 F HA -0.246 4.280 4.527 -0.001 0.000 0.297 80 F C 1.702 177.094 175.800 -0.681 0.000 1.113 80 F CA 1.362 58.655 58.000 -1.179 0.000 1.218 80 F CB -0.330 37.733 39.000 -1.562 0.000 0.984 80 F HN -0.014 nan 8.300 nan 0.000 0.472 81 Y N 0.521 120.548 120.300 -0.455 0.000 2.274 81 Y HA -0.128 4.422 4.550 -0.001 0.000 0.290 81 Y C 2.515 178.257 175.900 -0.264 0.000 1.145 81 Y CA 1.320 59.160 58.100 -0.433 0.000 1.203 81 Y CB -0.564 37.755 38.460 -0.236 0.000 0.984 81 Y HN -0.022 nan 8.280 nan 0.000 0.533 82 R N 0.014 120.492 120.500 -0.036 0.000 2.096 82 R HA -0.154 4.185 4.340 -0.001 0.000 0.235 82 R C 1.476 177.761 176.300 -0.026 0.000 1.127 82 R CA 1.522 57.620 56.100 -0.004 0.000 0.968 82 R CB -0.331 29.999 30.300 0.050 0.000 0.861 82 R HN 0.375 nan 8.270 nan 0.000 0.440 83 D N 0.764 121.152 120.400 -0.020 0.000 2.117 83 D HA -0.103 4.537 4.640 -0.001 0.000 0.198 83 D C 1.940 178.233 176.300 -0.011 0.000 0.982 83 D CA 1.038 55.070 54.000 0.053 0.000 0.828 83 D CB -0.076 40.882 40.800 0.262 0.000 0.967 83 D HN 0.206 nan 8.370 nan 0.000 0.464 84 I N 0.659 121.139 120.570 -0.150 0.000 2.252 84 I HA -0.210 3.960 4.170 -0.001 0.000 0.245 84 I C 2.374 178.471 176.117 -0.035 0.000 1.102 84 I CA 0.667 61.948 61.300 -0.031 0.000 1.385 84 I CB -0.079 37.765 38.000 -0.260 0.000 1.064 84 I HN -0.049 nan 8.210 nan 0.000 0.414 85 I N -0.120 120.401 120.570 -0.082 0.000 2.252 85 I HA -0.223 3.947 4.170 -0.001 0.000 0.245 85 I C 1.700 177.745 176.117 -0.120 0.000 1.102 85 I CA 1.355 62.608 61.300 -0.078 0.000 1.385 85 I CB -0.169 37.791 38.000 -0.066 0.000 1.064 85 I HN 0.073 nan 8.210 nan 0.000 0.414 86 S N 0.321 115.941 115.700 -0.134 0.000 2.602 86 S HA 0.265 4.734 4.470 -0.001 0.000 0.240 86 S C 0.759 175.198 174.600 -0.268 0.000 0.992 86 S CA -0.268 57.840 58.200 -0.155 0.000 0.971 86 S CB 0.261 63.420 63.200 -0.069 0.000 0.855 86 S HN 0.448 nan 8.310 nan 0.000 0.481 87 G N 3.342 111.842 108.800 -0.500 0.000 2.614 87 G HA2 0.222 4.181 3.960 -0.001 0.000 0.239 87 G HA3 0.222 4.181 3.960 -0.001 0.000 0.239 87 G C -2.158 172.200 174.900 -0.903 0.000 1.240 87 G CA -0.983 43.633 45.100 -0.806 0.000 0.842 87 G HN 0.100 nan 8.290 nan 0.000 0.584 88 P HA 0.176 nan 4.420 nan 0.000 0.228 88 P C -1.040 176.278 177.300 0.031 0.000 1.748 88 P CA 0.119 63.140 63.100 -0.132 0.000 0.909 88 P CB -0.892 30.829 31.700 0.036 0.000 1.882 89 F N -3.102 116.881 119.950 0.056 0.000 2.693 89 F HA 0.558 5.084 4.527 -0.001 0.000 0.309 89 F C -0.465 175.382 175.800 0.078 0.000 1.129 89 F CA -1.973 56.063 58.000 0.061 0.000 0.948 89 F CB 0.916 39.956 39.000 0.068 0.000 1.315 89 F HN -0.257 nan 8.300 nan 0.000 0.447 90 E N 1.294 121.704 120.200 0.350 0.000 2.366 90 E HA 0.444 4.793 4.350 -0.001 0.000 0.266 90 E C -1.314 175.550 176.600 0.439 0.000 1.051 90 E CA -0.504 56.088 56.400 0.321 0.000 0.884 90 E CB 0.923 30.817 29.700 0.323 0.000 1.006 90 E HN 0.581 nan 8.360 nan 0.000 0.417 91 K N 2.464 123.049 120.400 0.308 0.000 2.318 91 K HA 0.496 4.816 4.320 -0.001 0.000 0.249 91 K C -1.403 175.273 176.600 0.128 0.000 0.942 91 K CA -0.762 55.670 56.287 0.242 0.000 0.808 91 K CB 1.720 34.321 32.500 0.168 0.000 1.189 91 K HN 0.220 nan 8.250 nan 0.000 0.428 92 L N 3.398 124.624 121.223 0.005 0.000 2.404 92 L HA 0.567 4.906 4.340 -0.001 0.000 0.272 92 L C -1.688 175.271 176.870 0.149 0.000 0.980 92 L CA -0.392 54.407 54.840 -0.068 0.000 0.836 92 L CB 0.961 42.654 42.059 -0.611 0.000 1.238 92 L HN 0.641 nan 8.230 nan 0.000 0.408 93 I N 4.999 125.709 120.570 0.234 0.000 2.354 93 I HA 0.531 4.700 4.170 -0.001 0.000 0.292 93 I C -0.106 176.174 176.117 0.271 0.000 0.989 93 I CA -0.569 60.899 61.300 0.280 0.000 1.188 93 I CB 1.358 39.525 38.000 0.278 0.000 1.342 93 I HN 0.512 nan 8.210 nan 0.000 0.457 94 R N 4.849 125.477 120.500 0.214 0.000 2.393 94 R HA 0.602 4.942 4.340 -0.001 0.000 0.315 94 R C -0.677 175.635 176.300 0.020 0.000 0.952 94 R CA -0.479 55.547 56.100 -0.124 0.000 0.842 94 R CB 1.837 32.012 30.300 -0.209 0.000 1.163 94 R HN 0.851 nan 8.270 nan 0.000 0.450 95 G N 1.593 110.316 108.800 -0.128 0.000 2.372 95 G HA2 0.445 4.405 3.960 -0.001 0.000 0.323 95 G HA3 0.445 4.405 3.960 -0.001 0.000 0.323 95 G C -1.066 173.719 174.900 -0.191 0.000 1.152 95 G CA -0.241 44.835 45.100 -0.040 0.000 0.906 95 G HN 0.496 nan 8.290 nan 0.000 0.460 96 S N 0.756 116.413 115.700 -0.072 0.000 2.521 96 S HA 0.501 4.971 4.470 -0.001 0.000 0.295 96 S C -0.359 174.208 174.600 -0.055 0.000 1.098 96 S CA -0.750 57.392 58.200 -0.097 0.000 0.999 96 S CB 1.867 65.025 63.200 -0.069 0.000 1.034 96 S HN 0.463 nan 8.310 nan 0.000 0.483 97 K N 1.868 122.229 120.400 -0.066 0.000 2.218 97 K HA 0.439 4.758 4.320 -0.001 0.000 0.276 97 K C 0.609 177.215 176.600 0.010 0.000 1.022 97 K CA -0.096 56.181 56.287 -0.016 0.000 0.946 97 K CB 0.355 32.863 32.500 0.013 0.000 1.000 97 K HN 0.511 nan 8.250 nan 0.000 0.468 98 I N 1.064 121.640 120.570 0.009 0.000 3.172 98 I HA 0.072 4.242 4.170 -0.001 0.000 0.278 98 I C 0.411 176.486 176.117 -0.071 0.000 1.174 98 I CA 0.277 61.559 61.300 -0.029 0.000 1.445 98 I CB 0.338 38.309 38.000 -0.048 0.000 1.175 98 I HN 0.296 nan 8.210 nan 0.000 0.447 99 R N 1.545 121.996 120.500 -0.081 0.000 2.670 99 R HA 0.319 4.659 4.340 -0.001 0.000 0.289 99 R C -0.333 175.988 176.300 0.034 0.000 0.965 99 R CA -0.649 55.384 56.100 -0.111 0.000 0.899 99 R CB 2.165 32.244 30.300 -0.369 0.000 1.173 99 R HN 0.049 nan 8.270 nan 0.000 0.456 100 E N 3.068 123.295 120.200 0.045 0.000 2.413 100 E HA 0.101 4.451 4.350 -0.001 0.000 0.263 100 E C -1.055 175.647 176.600 0.171 0.000 1.015 100 E CA 0.245 56.707 56.400 0.103 0.000 0.916 100 E CB 0.565 30.307 29.700 0.070 0.000 0.947 100 E HN 0.329 nan 8.360 nan 0.000 0.440 101 L N 3.204 124.561 121.223 0.224 0.000 2.513 101 L HA 0.234 4.573 4.340 -0.001 0.000 0.261 101 L C -0.117 176.935 176.870 0.304 0.000 0.945 101 L CA -0.944 54.054 54.840 0.265 0.000 0.848 101 L CB 2.114 44.356 42.059 0.305 0.000 1.334 101 L HN 0.656 nan 8.230 nan 0.000 0.407 102 S N 0.703 116.540 115.700 0.228 0.000 2.608 102 S HA 0.296 4.765 4.470 -0.001 0.000 0.261 102 S C 1.208 176.005 174.600 0.327 0.000 1.314 102 S CA 0.073 58.387 58.200 0.189 0.000 0.992 102 S CB 1.399 64.665 63.200 0.111 0.000 0.935 102 S HN 0.804 nan 8.310 nan 0.000 0.564 103 G N 1.022 109.971 108.800 0.248 0.000 2.459 103 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.217 103 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.217 103 G C -1.060 174.076 174.900 0.393 0.000 1.183 103 G CA 0.792 46.159 45.100 0.445 0.000 0.776 103 G HN 0.653 nan 8.290 nan 0.000 0.552 104 P HA -0.008 nan 4.420 nan 0.000 0.216 104 P C 1.603 178.960 177.300 0.096 0.000 1.150 104 P CA 1.261 64.444 63.100 0.138 0.000 0.837 104 P CB 0.053 31.812 31.700 0.098 0.000 0.786 105 E N -1.640 118.637 120.200 0.128 0.000 2.023 105 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 105 E C 2.024 178.664 176.600 0.066 0.000 1.003 105 E CA 1.191 57.646 56.400 0.090 0.000 0.809 105 E CB -0.704 29.073 29.700 0.128 0.000 0.755 105 E HN 0.277 nan 8.360 nan 0.000 0.449 106 Y N 1.399 121.724 120.300 0.041 0.000 2.145 106 Y HA -0.236 4.313 4.550 -0.001 0.000 0.286 106 Y C 2.503 178.339 175.900 -0.107 0.000 1.145 106 Y CA 1.847 59.932 58.100 -0.025 0.000 1.148 106 Y CB -0.460 37.993 38.460 -0.012 0.000 0.981 106 Y HN 0.047 nan 8.280 nan 0.000 0.507 107 S N 0.488 116.009 115.700 -0.298 0.000 2.447 107 S HA -0.167 4.302 4.470 -0.001 0.000 0.233 107 S C 2.166 176.576 174.600 -0.317 0.000 1.006 107 S CA 0.795 58.677 58.200 -0.530 0.000 0.957 107 S CB -0.611 62.222 63.200 -0.611 0.000 0.773 107 S HN 0.597 nan 8.310 nan 0.000 0.507 108 R N 1.527 121.905 120.500 -0.203 0.000 2.097 108 R HA -0.159 4.180 4.340 -0.001 0.000 0.236 108 R C 2.323 178.507 176.300 -0.194 0.000 1.135 108 R CA 1.886 57.897 56.100 -0.148 0.000 0.934 108 R CB -0.351 29.888 30.300 -0.101 0.000 0.846 108 R HN 0.344 nan 8.270 nan 0.000 0.431 109 K N 0.101 120.358 120.400 -0.237 0.000 2.057 109 K HA -0.072 4.247 4.320 -0.001 0.000 0.207 109 K C 1.893 178.337 176.600 -0.259 0.000 1.049 109 K CA 1.519 57.668 56.287 -0.231 0.000 0.931 109 K CB -0.383 31.977 32.500 -0.233 0.000 0.714 109 K HN 0.118 nan 8.250 nan 0.000 0.440 110 V N 0.898 120.601 119.914 -0.352 0.000 2.332 110 V HA -0.282 3.838 4.120 -0.001 0.000 0.248 110 V C 2.346 178.262 176.094 -0.295 0.000 1.055 110 V CA 2.146 64.254 62.300 -0.320 0.000 1.038 110 V CB -0.453 31.159 31.823 -0.353 0.000 0.651 110 V HN 0.351 nan 8.190 nan 0.000 0.450 111 M N -0.828 118.592 119.600 -0.300 0.000 2.175 111 M HA -0.169 4.311 4.480 -0.001 0.000 0.264 111 M C 2.197 178.347 176.300 -0.251 0.000 1.063 111 M CA 1.660 56.760 55.300 -0.334 0.000 1.119 111 M CB -0.479 31.977 32.600 -0.239 0.000 1.377 111 M HN 0.380 nan 8.290 nan 0.000 0.415 112 E N 0.575 120.653 120.200 -0.203 0.000 2.031 112 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 112 E C 1.776 178.269 176.600 -0.179 0.000 0.994 112 E CA 1.186 57.482 56.400 -0.173 0.000 0.800 112 E CB -0.077 29.535 29.700 -0.147 0.000 0.752 112 E HN 0.467 nan 8.360 nan 0.000 0.447 113 N N 0.376 118.971 118.700 -0.174 0.000 2.149 113 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 113 N C 1.878 177.305 175.510 -0.139 0.000 1.019 113 N CA 0.986 53.948 53.050 -0.148 0.000 0.857 113 N CB -0.606 37.792 38.487 -0.148 0.000 0.997 113 N HN 0.233 nan 8.380 nan 0.000 0.426 114 C N 0.153 119.340 119.300 -0.189 0.000 2.462 114 C HA 0.001 4.460 4.460 -0.001 0.000 0.278 114 C C 2.896 177.786 174.990 -0.166 0.000 1.253 114 C CA 0.228 59.146 59.018 -0.167 0.000 1.713 114 C CB -0.908 26.665 27.740 -0.279 0.000 2.049 114 C HN 0.217 nan 8.230 nan 0.000 0.477 115 V N 1.546 121.301 119.914 -0.266 0.000 2.343 115 V HA -0.219 3.900 4.120 -0.001 0.000 0.247 115 V C 2.713 178.552 176.094 -0.424 0.000 1.051 115 V CA 2.218 64.243 62.300 -0.459 0.000 1.036 115 V CB -1.336 30.212 31.823 -0.458 0.000 0.654 115 V HN 0.606 nan 8.190 nan 0.000 0.451 116 A N -0.195 122.469 122.820 -0.259 0.000 1.908 116 A HA -0.316 4.003 4.320 -0.001 0.000 0.218 116 A C 2.128 179.618 177.584 -0.156 0.000 1.181 116 A CA 2.438 54.355 52.037 -0.200 0.000 0.627 116 A CB -0.829 18.084 19.000 -0.145 0.000 0.818 116 A HN 0.787 nan 8.150 nan 0.000 0.445 117 H N -0.079 118.885 119.070 -0.176 0.000 2.326 117 H HA 0.008 4.563 4.556 -0.001 0.000 0.301 117 H C 1.694 176.959 175.328 -0.105 0.000 1.081 117 H CA 1.931 57.911 56.048 -0.113 0.000 1.334 117 H CB -0.390 29.318 29.762 -0.090 0.000 1.385 117 H HN 0.337 nan 8.280 nan 0.000 0.504 118 L N 0.122 121.143 121.223 -0.338 0.000 2.079 118 L HA -0.174 4.166 4.340 -0.001 0.000 0.210 118 L C 2.549 179.279 176.870 -0.235 0.000 1.081 118 L CA 1.667 56.326 54.840 -0.302 0.000 0.752 118 L CB -0.340 41.662 42.059 -0.095 0.000 0.896 118 L HN 0.294 nan 8.230 nan 0.000 0.433 119 K N -0.698 119.535 120.400 -0.279 0.000 2.031 119 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 119 K C 2.405 178.918 176.600 -0.145 0.000 1.049 119 K CA 1.371 57.557 56.287 -0.168 0.000 0.939 119 K CB -0.246 32.131 32.500 -0.205 0.000 0.717 119 K HN 0.104 nan 8.250 nan 0.000 0.438 120 S N 1.071 116.660 115.700 -0.186 0.000 2.392 120 S HA -0.127 4.342 4.470 -0.001 0.000 0.232 120 S C 1.710 176.232 174.600 -0.130 0.000 1.041 120 S CA 1.685 59.797 58.200 -0.148 0.000 1.026 120 S CB -0.193 62.926 63.200 -0.136 0.000 0.845 120 S HN 0.232 nan 8.310 nan 0.000 0.465 121 V N -2.074 117.717 119.914 -0.205 0.000 3.444 121 V HA 0.624 4.743 4.120 -0.001 0.000 0.308 121 V C 1.255 177.297 176.094 -0.086 0.000 1.371 121 V CA 0.265 62.479 62.300 -0.144 0.000 1.141 121 V CB -0.810 30.887 31.823 -0.211 0.000 1.037 121 V HN 0.631 nan 8.190 nan 0.000 0.433 122 G N 1.662 110.422 108.800 -0.067 0.000 2.198 122 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.260 122 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.260 122 G C 0.374 175.273 174.900 -0.002 0.000 1.025 122 G CA 0.767 45.854 45.100 -0.022 0.000 0.769 122 G HN 1.474 nan 8.290 nan 0.000 0.507 123 T N -3.555 111.000 114.554 0.001 0.000 3.514 123 T HA 0.501 4.851 4.350 -0.001 0.000 0.259 123 T C -0.543 174.227 174.700 0.117 0.000 1.466 123 T CA -0.680 61.439 62.100 0.032 0.000 1.562 123 T CB 0.554 69.429 68.868 0.012 0.000 0.924 123 T HN 0.709 nan 8.240 nan 0.000 0.678 124 Y N 1.384 121.654 120.300 -0.050 0.000 2.511 124 Y HA 0.629 5.178 4.550 -0.001 0.000 0.356 124 Y C 0.507 176.390 175.900 -0.028 0.000 1.002 124 Y CA -1.323 56.752 58.100 -0.043 0.000 1.127 124 Y CB 0.441 38.868 38.460 -0.056 0.000 1.137 124 Y HN 0.600 nan 8.280 nan 0.000 0.652 125 G N 0.957 109.633 108.800 -0.208 0.000 2.543 125 G HA2 0.089 4.049 3.960 -0.001 0.000 0.267 125 G HA3 0.089 4.049 3.960 -0.001 0.000 0.267 125 G C 0.426 175.137 174.900 -0.314 0.000 1.406 125 G CA -0.190 44.784 45.100 -0.210 0.000 1.048 125 G HN 0.325 nan 8.290 nan 0.000 0.548 126 D N -0.006 120.279 120.400 -0.191 0.000 2.097 126 D HA -0.133 4.506 4.640 -0.001 0.000 0.195 126 D C 2.746 178.957 176.300 -0.149 0.000 0.989 126 D CA 1.577 55.476 54.000 -0.169 0.000 0.827 126 D CB -0.635 40.109 40.800 -0.093 0.000 0.966 126 D HN 0.332 nan 8.370 nan 0.000 0.456 127 A N 1.187 123.947 122.820 -0.100 0.000 1.903 127 A HA -0.267 4.052 4.320 -0.001 0.000 0.219 127 A C 2.112 179.662 177.584 -0.056 0.000 1.191 127 A CA 2.039 54.043 52.037 -0.055 0.000 0.638 127 A CB -0.601 18.381 19.000 -0.029 0.000 0.823 127 A HN 0.117 nan 8.150 nan 0.000 0.451 128 E N -0.199 119.938 120.200 -0.104 0.000 2.106 128 E HA 0.065 4.414 4.350 -0.001 0.000 0.192 128 E C 2.223 178.775 176.600 -0.081 0.000 0.984 128 E CA 1.196 57.565 56.400 -0.051 0.000 0.806 128 E CB -0.493 29.210 29.700 0.007 0.000 0.750 128 E HN 0.595 nan 8.360 nan 0.000 0.458 129 A N 1.107 123.734 122.820 -0.322 0.000 1.873 129 A HA -0.226 4.093 4.320 -0.001 0.000 0.215 129 A C 1.962 179.531 177.584 -0.026 0.000 1.186 129 A CA 1.598 53.501 52.037 -0.224 0.000 0.616 129 A CB -0.460 18.334 19.000 -0.345 0.000 0.823 129 A HN 0.216 nan 8.150 nan 0.000 0.442 130 E N -0.085 120.096 120.200 -0.033 0.000 2.110 130 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 130 E C 2.279 178.923 176.600 0.074 0.000 0.988 130 E CA 0.911 57.324 56.400 0.023 0.000 0.804 130 E CB -0.314 29.393 29.700 0.010 0.000 0.745 130 E HN 0.615 nan 8.360 nan 0.000 0.458 131 A N 1.338 124.206 122.820 0.079 0.000 1.902 131 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 131 A C 2.132 179.838 177.584 0.203 0.000 1.181 131 A CA 1.252 53.371 52.037 0.136 0.000 0.623 131 A CB -0.269 18.805 19.000 0.124 0.000 0.818 131 A HN 0.112 nan 8.150 nan 0.000 0.443 132 M N -0.929 118.769 119.600 0.163 0.000 2.374 132 M HA -0.092 4.387 4.480 -0.001 0.000 0.264 132 M C 2.114 178.548 176.300 0.222 0.000 1.067 132 M CA 1.475 56.869 55.300 0.157 0.000 1.103 132 M CB -0.993 31.665 32.600 0.098 0.000 1.402 132 M HN 0.601 nan 8.290 nan 0.000 0.444 133 Q N 0.878 120.786 119.800 0.180 0.000 2.083 133 Q HA -0.099 4.240 4.340 -0.001 0.000 0.198 133 Q C 1.964 178.090 176.000 0.210 0.000 0.969 133 Q CA 1.710 57.614 55.803 0.168 0.000 0.838 133 Q CB -0.183 28.621 28.738 0.110 0.000 0.900 133 Q HN 0.446 nan 8.270 nan 0.000 0.436 134 K N -0.967 119.558 120.400 0.209 0.000 2.097 134 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 134 K C 1.955 178.728 176.600 0.289 0.000 1.049 134 K CA 1.187 57.595 56.287 0.203 0.000 0.933 134 K CB -0.359 32.241 32.500 0.168 0.000 0.717 134 K HN 0.287 nan 8.250 nan 0.000 0.442 135 F N 1.050 121.122 119.950 0.203 0.000 2.069 135 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 135 F C 2.096 178.129 175.800 0.388 0.000 1.113 135 F CA 1.790 59.971 58.000 0.303 0.000 1.214 135 F CB -0.354 38.802 39.000 0.259 0.000 0.978 135 F HN 0.103 nan 8.300 nan 0.000 0.474 136 A N 0.115 123.305 122.820 0.616 0.000 1.883 136 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 136 A C 2.105 179.897 177.584 0.348 0.000 1.186 136 A CA 1.818 54.125 52.037 0.451 0.000 0.624 136 A CB -0.858 18.307 19.000 0.276 0.000 0.822 136 A HN 0.459 nan 8.150 nan 0.000 0.444 137 E N -0.030 120.325 120.200 0.259 0.000 2.097 137 E HA -0.207 4.142 4.350 -0.001 0.000 0.196 137 E C 2.320 179.017 176.600 0.161 0.000 1.000 137 E CA 1.356 57.862 56.400 0.177 0.000 0.804 137 E CB -0.685 29.096 29.700 0.135 0.000 0.740 137 E HN 0.592 nan 8.360 nan 0.000 0.454 138 A N 0.092 123.024 122.820 0.186 0.000 1.978 138 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 138 A C 1.942 179.530 177.584 0.006 0.000 1.170 138 A CA 1.130 53.242 52.037 0.124 0.000 0.636 138 A CB -0.697 18.369 19.000 0.110 0.000 0.810 138 A HN 0.181 nan 8.150 nan 0.000 0.448 139 F N -0.219 119.758 119.950 0.045 0.000 2.615 139 F HA 0.079 4.606 4.527 -0.001 0.000 0.297 139 F C 2.153 177.897 175.800 -0.093 0.000 1.124 139 F CA 0.892 58.853 58.000 -0.064 0.000 1.451 139 F CB 0.054 39.140 39.000 0.143 0.000 1.103 139 F HN 0.112 nan 8.300 nan 0.000 0.569 140 K N 0.420 120.897 120.400 0.129 0.000 2.002 140 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 140 K C -0.758 175.826 176.600 -0.027 0.000 1.048 140 K CA 1.436 57.764 56.287 0.067 0.000 0.930 140 K CB -1.440 31.102 32.500 0.071 0.000 0.714 140 K HN 0.157 nan 8.250 nan 0.000 0.438 141 P HA 0.037 nan 4.420 nan 0.000 0.253 141 P C -0.524 176.648 177.300 -0.214 0.000 1.281 141 P CA 0.451 63.482 63.100 -0.115 0.000 0.792 141 P CB 0.121 31.760 31.700 -0.101 0.000 1.193 142 V N 0.429 120.151 119.914 -0.321 0.000 2.769 142 V HA 0.466 4.586 4.120 -0.001 0.000 0.312 142 V C -0.076 175.743 176.094 -0.459 0.000 1.058 142 V CA -0.732 61.246 62.300 -0.536 0.000 0.952 142 V CB 2.042 33.233 31.823 -1.054 0.000 1.019 142 V HN -0.033 nan 8.190 nan 0.000 0.445 143 N N 1.392 119.775 118.700 -0.527 0.000 2.249 143 N HA 0.553 5.293 4.740 -0.001 0.000 0.296 143 N C -1.627 173.615 175.510 -0.447 0.000 1.051 143 N CA -0.491 52.362 53.050 -0.329 0.000 0.815 143 N CB 1.460 39.856 38.487 -0.151 0.000 1.487 143 N HN 0.420 nan 8.380 nan 0.000 0.475 144 F N 3.454 123.385 119.950 -0.032 0.000 2.307 144 F HA 0.457 4.983 4.527 -0.001 0.000 0.369 144 F C -1.940 173.851 175.800 -0.014 0.000 1.076 144 F CA -1.773 56.206 58.000 -0.035 0.000 1.149 144 F CB 1.409 40.377 39.000 -0.054 0.000 1.410 144 F HN 0.294 nan 8.300 nan 0.000 0.481 145 P HA 0.121 nan 4.420 nan 0.000 0.274 145 P C -2.446 174.901 177.300 0.078 0.000 1.246 145 P CA -1.358 61.785 63.100 0.072 0.000 0.795 145 P CB 0.025 31.742 31.700 0.028 0.000 1.006 146 P HA -0.065 nan 4.420 nan 0.000 0.262 146 P C 0.823 178.139 177.300 0.027 0.000 1.182 146 P CA 1.288 64.405 63.100 0.028 0.000 0.761 146 P CB 0.012 31.714 31.700 0.003 0.000 0.795 147 G N 1.778 110.592 108.800 0.023 0.000 2.279 147 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.223 147 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.223 147 G C 0.414 175.332 174.900 0.029 0.000 1.015 147 G CA 0.110 45.218 45.100 0.014 0.000 0.621 147 G HN 0.864 nan 8.290 nan 0.000 0.506 148 A N 0.002 122.868 122.820 0.076 0.000 2.386 148 A HA 0.753 5.072 4.320 -0.001 0.000 0.246 148 A C 0.627 178.286 177.584 0.125 0.000 1.089 148 A CA 1.388 53.512 52.037 0.145 0.000 0.790 148 A CB 0.509 19.656 19.000 0.244 0.000 1.042 148 A HN 1.349 nan 8.150 nan 0.000 0.497 149 S N -1.505 114.291 115.700 0.160 0.000 2.588 149 S HA 0.587 5.057 4.470 -0.001 0.000 0.275 149 S C -1.095 173.536 174.600 0.052 0.000 1.130 149 S CA -0.474 57.689 58.200 -0.063 0.000 0.855 149 S CB 1.710 64.744 63.200 -0.277 0.000 1.116 149 S HN 1.371 nan 8.310 nan 0.000 0.472 150 V N 2.142 121.897 119.914 -0.265 0.000 2.604 150 V HA 0.754 4.874 4.120 -0.001 0.000 0.305 150 V C -2.035 173.732 176.094 -0.544 0.000 1.043 150 V CA -0.618 61.551 62.300 -0.218 0.000 0.888 150 V CB 1.147 32.824 31.823 -0.243 0.000 0.995 150 V HN 0.772 nan 8.190 nan 0.000 0.429 151 F N 6.200 125.927 119.950 -0.371 0.000 2.467 151 F HA 0.605 5.131 4.527 -0.001 0.000 0.336 151 F C -0.734 174.853 175.800 -0.355 0.000 1.123 151 F CA -0.450 57.386 58.000 -0.272 0.000 0.964 151 F CB 1.773 40.641 39.000 -0.221 0.000 1.136 151 F HN 0.433 nan 8.300 nan 0.000 0.447 152 Y N 2.667 123.050 120.300 0.138 0.000 2.342 152 Y HA 0.437 4.987 4.550 -0.001 0.000 0.338 152 Y C 0.222 176.178 175.900 0.093 0.000 0.965 152 Y CA -0.808 57.360 58.100 0.113 0.000 1.159 152 Y CB 1.272 39.826 38.460 0.157 0.000 1.157 152 Y HN 0.408 nan 8.280 nan 0.000 0.486 153 R N 3.644 124.256 120.500 0.185 0.000 2.247 153 R HA 0.197 4.537 4.340 -0.001 0.000 0.329 153 R C -0.750 175.635 176.300 0.142 0.000 1.014 153 R CA -0.465 55.709 56.100 0.125 0.000 0.907 153 R CB 0.632 30.969 30.300 0.061 0.000 1.146 153 R HN 0.749 nan 8.270 nan 0.000 0.499 154 Q N 3.216 123.104 119.800 0.146 0.000 2.406 154 Q HA 0.091 4.431 4.340 -0.001 0.000 0.242 154 Q C -0.856 175.210 176.000 0.109 0.000 1.036 154 Q CA -0.106 55.770 55.803 0.122 0.000 0.904 154 Q CB 1.130 29.927 28.738 0.099 0.000 1.244 154 Q HN 0.533 nan 8.270 nan 0.000 0.478 155 S N 4.625 120.381 115.700 0.093 0.000 2.545 155 S HA 0.303 4.772 4.470 -0.001 0.000 0.275 155 S C -1.543 173.085 174.600 0.047 0.000 1.299 155 S CA -1.423 56.825 58.200 0.080 0.000 1.048 155 S CB 0.887 64.128 63.200 0.069 0.000 0.938 155 S HN 0.609 nan 8.310 nan 0.000 0.496 156 P HA 0.037 nan 4.420 nan 0.000 0.239 156 P C -0.112 177.190 177.300 0.004 0.000 1.184 156 P CA 0.555 63.647 63.100 -0.013 0.000 0.760 156 P CB 0.024 31.706 31.700 -0.030 0.000 0.884 157 D N -0.049 120.364 120.400 0.023 0.000 2.319 157 D HA 0.174 4.814 4.640 -0.001 0.000 0.230 157 D C 1.453 177.770 176.300 0.029 0.000 1.094 157 D CA 0.462 54.477 54.000 0.025 0.000 0.856 157 D CB -0.568 40.250 40.800 0.029 0.000 0.915 157 D HN 0.158 nan 8.370 nan 0.000 0.517 158 G N 1.009 109.827 108.800 0.031 0.000 2.182 158 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.248 158 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.248 158 G C 0.133 175.066 174.900 0.054 0.000 1.042 158 G CA -0.199 44.925 45.100 0.040 0.000 0.775 158 G HN 0.367 nan 8.290 nan 0.000 0.501 159 I N -0.671 119.935 120.570 0.061 0.000 2.689 159 I HA 0.664 4.833 4.170 -0.001 0.000 0.299 159 I C -0.493 175.680 176.117 0.093 0.000 1.059 159 I CA -1.342 60.002 61.300 0.072 0.000 1.055 159 I CB 2.074 40.109 38.000 0.058 0.000 1.243 159 I HN 0.057 nan 8.210 nan 0.000 0.425 160 L N 4.376 125.668 121.223 0.116 0.000 2.372 160 L HA 0.749 5.089 4.340 -0.001 0.000 0.274 160 L C -0.237 176.703 176.870 0.117 0.000 0.988 160 L CA 0.075 55.005 54.840 0.151 0.000 0.833 160 L CB 1.499 43.695 42.059 0.229 0.000 1.236 160 L HN 0.621 nan 8.230 nan 0.000 0.410 161 G N 5.789 114.638 108.800 0.082 0.000 2.348 161 G HA2 0.585 4.544 3.960 -0.001 0.000 0.312 161 G HA3 0.585 4.544 3.960 -0.001 0.000 0.312 161 G C -1.128 173.738 174.900 -0.057 0.000 1.126 161 G CA -0.566 44.538 45.100 0.006 0.000 0.865 161 G HN 0.589 nan 8.290 nan 0.000 0.474 162 L N 1.657 122.769 121.223 -0.186 0.000 2.322 162 L HA 0.597 4.936 4.340 -0.001 0.000 0.281 162 L C -0.015 176.449 176.870 -0.677 0.000 1.014 162 L CA -0.557 54.017 54.840 -0.443 0.000 0.815 162 L CB 2.061 43.819 42.059 -0.501 0.000 1.247 162 L HN 0.434 nan 8.230 nan 0.000 0.421 163 S N 2.047 117.252 115.700 -0.825 0.000 2.549 163 S HA 0.746 5.216 4.470 -0.001 0.000 0.280 163 S C -1.083 173.002 174.600 -0.858 0.000 1.109 163 S CA -0.523 57.235 58.200 -0.737 0.000 0.905 163 S CB 1.758 64.775 63.200 -0.304 0.000 1.081 163 S HN 0.304 nan 8.310 nan 0.000 0.477 164 F N 1.088 121.021 119.950 -0.029 0.000 2.529 164 F HA 0.695 5.222 4.527 -0.001 0.000 0.320 164 F C 0.409 176.233 175.800 0.041 0.000 1.118 164 F CA -0.664 57.339 58.000 0.006 0.000 0.915 164 F CB 2.059 40.968 39.000 -0.151 0.000 1.161 164 F HN 0.492 nan 8.300 nan 0.000 0.445 165 S N 2.439 118.312 115.700 0.289 0.000 2.568 165 S HA 0.563 5.032 4.470 -0.001 0.000 0.293 165 S C -2.338 172.344 174.600 0.137 0.000 1.089 165 S CA -1.746 56.568 58.200 0.190 0.000 0.945 165 S CB 2.015 65.377 63.200 0.270 0.000 1.077 165 S HN 0.305 nan 8.310 nan 0.000 0.485 166 P HA 0.150 nan 4.420 nan 0.000 0.227 166 P C -0.524 176.805 177.300 0.050 0.000 1.161 166 P CA 0.663 63.788 63.100 0.042 0.000 0.788 166 P CB 0.083 31.791 31.700 0.014 0.000 0.822 167 D N -2.755 117.681 120.400 0.060 0.000 2.831 167 D HA 0.141 4.781 4.640 -0.001 0.000 0.240 167 D C 0.642 176.978 176.300 0.061 0.000 1.183 167 D CA -0.275 53.751 54.000 0.043 0.000 1.079 167 D CB -0.764 40.052 40.800 0.027 0.000 1.262 167 D HN -0.224 nan 8.370 nan 0.000 0.634 168 T N -2.732 111.846 114.554 0.039 0.000 3.122 168 T HA 0.287 4.637 4.350 -0.001 0.000 0.250 168 T C 0.288 175.090 174.700 0.169 0.000 1.067 168 T CA -0.427 61.700 62.100 0.045 0.000 0.966 168 T CB -0.508 68.322 68.868 -0.063 0.000 1.002 168 T HN 0.185 nan 8.240 nan 0.000 0.542 169 S N 1.318 117.092 115.700 0.124 0.000 2.586 169 S HA 0.515 4.985 4.470 -0.001 0.000 0.274 169 S C 0.300 174.863 174.600 -0.062 0.000 1.281 169 S CA -0.745 57.476 58.200 0.036 0.000 1.035 169 S CB 0.502 63.693 63.200 -0.015 0.000 0.962 169 S HN 0.414 nan 8.310 nan 0.000 0.512 170 I N 3.950 124.297 120.570 -0.373 0.000 2.452 170 I HA 0.166 4.336 4.170 -0.001 0.000 0.287 170 I C -2.084 173.774 176.117 -0.432 0.000 1.079 170 I CA -1.807 58.995 61.300 -0.829 0.000 1.387 170 I CB 0.248 37.788 38.000 -0.767 0.000 1.404 170 I HN 0.314 nan 8.210 nan 0.000 0.522 171 P HA 0.025 nan 4.420 nan 0.000 0.269 171 P C 0.538 177.724 177.300 -0.190 0.000 1.209 171 P CA -0.201 62.780 63.100 -0.198 0.000 0.776 171 P CB 0.633 32.243 31.700 -0.150 0.000 0.876 172 E N 1.452 121.577 120.200 -0.126 0.000 2.110 172 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 172 E C 0.051 176.593 176.600 -0.097 0.000 0.988 172 E CA 1.453 57.792 56.400 -0.102 0.000 0.804 172 E CB 0.101 29.758 29.700 -0.071 0.000 0.745 172 E HN 0.518 nan 8.360 nan 0.000 0.458 173 K N 0.635 120.978 120.400 -0.095 0.000 2.328 173 K HA 0.350 4.670 4.320 -0.001 0.000 0.246 173 K C -0.348 176.184 176.600 -0.114 0.000 0.955 173 K CA -0.469 55.766 56.287 -0.086 0.000 0.817 173 K CB 2.074 34.537 32.500 -0.062 0.000 1.208 173 K HN -0.126 nan 8.250 nan 0.000 0.432 174 E N 0.380 120.513 120.200 -0.112 0.000 2.277 174 E HA 0.212 4.562 4.350 -0.001 0.000 0.274 174 E C 0.309 176.827 176.600 -0.137 0.000 1.022 174 E CA -0.384 55.924 56.400 -0.155 0.000 0.853 174 E CB 1.562 31.182 29.700 -0.134 0.000 1.086 174 E HN 0.718 nan 8.360 nan 0.000 0.397 175 A N 2.133 124.831 122.820 -0.204 0.000 1.970 175 A HA 0.251 4.571 4.320 -0.001 0.000 0.216 175 A C 0.737 178.280 177.584 -0.069 0.000 1.170 175 A CA 1.329 53.301 52.037 -0.108 0.000 0.645 175 A CB 0.164 19.128 19.000 -0.060 0.000 0.816 175 A HN 0.552 nan 8.150 nan 0.000 0.447 176 A N -1.502 121.251 122.820 -0.112 0.000 2.606 176 A HA 0.668 4.987 4.320 -0.001 0.000 0.293 176 A C -1.434 176.128 177.584 -0.035 0.000 1.082 176 A CA -0.444 51.566 52.037 -0.045 0.000 0.685 176 A CB 0.741 19.733 19.000 -0.013 0.000 1.284 176 A HN 0.279 nan 8.150 nan 0.000 0.408 177 L N 2.705 123.932 121.223 0.008 0.000 2.388 177 L HA 0.372 4.711 4.340 -0.001 0.000 0.267 177 L C -0.950 175.958 176.870 0.063 0.000 0.995 177 L CA -0.567 54.290 54.840 0.028 0.000 0.864 177 L CB 1.348 43.419 42.059 0.021 0.000 1.216 177 L HN 0.532 nan 8.230 nan 0.000 0.430 178 I N 2.973 123.602 120.570 0.098 0.000 2.363 178 I HA 0.102 4.271 4.170 -0.001 0.000 0.292 178 I C 0.604 176.786 176.117 0.109 0.000 1.075 178 I CA 0.003 61.383 61.300 0.133 0.000 1.333 178 I CB 0.652 38.782 38.000 0.216 0.000 1.415 178 I HN 0.624 nan 8.210 nan 0.000 0.502 179 E N 6.550 126.802 120.200 0.086 0.000 1.924 179 E HA 0.209 4.559 4.350 -0.001 0.000 0.261 179 E C -0.139 176.501 176.600 0.068 0.000 1.088 179 E CA -0.210 56.231 56.400 0.068 0.000 0.909 179 E CB 0.558 30.288 29.700 0.051 0.000 1.112 179 E HN 0.435 nan 8.360 nan 0.000 0.425 180 N N 2.789 121.535 118.700 0.077 0.000 2.537 180 N HA 0.006 4.746 4.740 -0.001 0.000 0.281 180 N C 0.262 175.815 175.510 0.070 0.000 1.097 180 N CA -0.241 52.851 53.050 0.070 0.000 0.964 180 N CB 1.593 40.128 38.487 0.081 0.000 1.588 180 N HN 0.067 nan 8.380 nan 0.000 0.511 181 K N 3.405 123.838 120.400 0.054 0.000 2.009 181 K HA 0.034 4.354 4.320 -0.001 0.000 0.210 181 K C 1.769 178.404 176.600 0.059 0.000 1.049 181 K CA 2.343 58.660 56.287 0.050 0.000 0.929 181 K CB -0.447 32.075 32.500 0.036 0.000 0.714 181 K HN 0.596 nan 8.250 nan 0.000 0.440 182 A N -0.078 122.780 122.820 0.063 0.000 1.908 182 A HA -0.114 4.206 4.320 -0.001 0.000 0.218 182 A C 2.338 179.982 177.584 0.099 0.000 1.181 182 A CA 1.979 54.064 52.037 0.078 0.000 0.627 182 A CB -0.736 18.307 19.000 0.072 0.000 0.818 182 A HN 0.151 nan 8.150 nan 0.000 0.445 183 V N 0.908 120.881 119.914 0.100 0.000 2.548 183 V HA -0.193 3.926 4.120 -0.001 0.000 0.249 183 V C 2.910 179.071 176.094 0.112 0.000 1.055 183 V CA 2.040 64.404 62.300 0.107 0.000 1.065 183 V CB -0.802 31.097 31.823 0.127 0.000 0.681 183 V HN 0.825 nan 8.190 nan 0.000 0.462 184 S N 1.470 117.235 115.700 0.108 0.000 2.400 184 S HA -0.194 4.275 4.470 -0.001 0.000 0.232 184 S C 1.847 176.493 174.600 0.077 0.000 1.025 184 S CA 1.778 60.043 58.200 0.108 0.000 0.993 184 S CB -0.520 62.731 63.200 0.086 0.000 0.808 184 S HN 0.735 nan 8.310 nan 0.000 0.478 185 S N 0.210 115.940 115.700 0.049 0.000 2.539 185 S HA 0.640 5.109 4.470 -0.001 0.000 0.221 185 S C 1.706 176.282 174.600 -0.040 0.000 0.987 185 S CA 0.109 58.313 58.200 0.006 0.000 0.929 185 S CB 0.080 63.280 63.200 0.000 0.000 0.832 185 S HN 0.679 nan 8.310 nan 0.000 0.492 186 A N 2.280 125.094 122.820 -0.010 0.000 1.858 186 A HA 0.041 4.360 4.320 -0.001 0.000 0.216 186 A C 2.246 179.728 177.584 -0.169 0.000 1.190 186 A CA 1.863 53.859 52.037 -0.069 0.000 0.617 186 A CB -1.272 17.735 19.000 0.012 0.000 0.827 186 A HN 0.429 nan 8.150 nan 0.000 0.443 187 V N -0.225 119.605 119.914 -0.139 0.000 2.252 187 V HA -0.274 3.845 4.120 -0.001 0.000 0.249 187 V C 2.512 178.477 176.094 -0.215 0.000 1.056 187 V CA 2.147 64.313 62.300 -0.225 0.000 1.022 187 V CB -0.927 30.692 31.823 -0.340 0.000 0.641 187 V HN 0.567 nan 8.190 nan 0.000 0.445 188 L N 0.229 121.358 121.223 -0.157 0.000 2.083 188 L HA -0.133 4.206 4.340 -0.001 0.000 0.209 188 L C 2.387 179.164 176.870 -0.156 0.000 1.083 188 L CA 2.176 56.941 54.840 -0.124 0.000 0.752 188 L CB -0.755 41.263 42.059 -0.068 0.000 0.899 188 L HN 0.415 nan 8.230 nan 0.000 0.433 189 E N -0.583 119.488 120.200 -0.214 0.000 2.058 189 E HA -0.240 4.110 4.350 -0.001 0.000 0.194 189 E C 2.052 178.488 176.600 -0.275 0.000 0.997 189 E CA 1.961 58.178 56.400 -0.304 0.000 0.801 189 E CB -0.367 28.968 29.700 -0.609 0.000 0.746 189 E HN 0.643 nan 8.360 nan 0.000 0.450 190 T N -2.214 112.186 114.554 -0.258 0.000 3.098 190 T HA -0.052 4.298 4.350 -0.001 0.000 0.266 190 T C 1.642 176.253 174.700 -0.149 0.000 1.145 190 T CA 1.096 63.084 62.100 -0.187 0.000 1.092 190 T CB -0.127 68.635 68.868 -0.176 0.000 0.908 190 T HN 0.135 nan 8.240 nan 0.000 0.526 191 M N 0.240 119.751 119.600 -0.148 0.000 2.730 191 M HA 0.424 4.904 4.480 -0.001 0.000 0.258 191 M C 1.752 177.973 176.300 -0.130 0.000 1.279 191 M CA 0.681 55.909 55.300 -0.121 0.000 1.183 191 M CB 0.422 32.961 32.600 -0.101 0.000 1.291 191 M HN 0.374 nan 8.290 nan 0.000 0.518 192 I N -3.292 117.193 120.570 -0.141 0.000 4.442 192 I HA 0.458 4.627 4.170 -0.001 0.000 0.331 192 I C 0.769 176.759 176.117 -0.211 0.000 1.364 192 I CA -0.649 60.544 61.300 -0.178 0.000 1.207 192 I CB -0.217 37.737 38.000 -0.078 0.000 1.298 192 I HN -0.020 nan 8.210 nan 0.000 0.463 193 G N 1.115 109.808 108.800 -0.178 0.000 2.684 193 G HA2 0.048 4.008 3.960 -0.001 0.000 0.255 193 G HA3 0.048 4.008 3.960 -0.001 0.000 0.255 193 G C 0.566 175.344 174.900 -0.203 0.000 1.219 193 G CA 0.063 45.062 45.100 -0.169 0.000 0.901 193 G HN 0.406 nan 8.290 nan 0.000 0.548 194 E N -0.905 119.164 120.200 -0.219 0.000 2.085 194 E HA -0.203 4.147 4.350 -0.001 0.000 0.194 194 E C 1.193 177.581 176.600 -0.353 0.000 0.994 194 E CA 0.985 57.193 56.400 -0.320 0.000 0.801 194 E CB -0.057 29.382 29.700 -0.435 0.000 0.743 194 E HN 0.553 nan 8.360 nan 0.000 0.453 195 H N -0.626 118.403 119.070 -0.069 0.000 2.538 195 H HA 0.305 4.861 4.556 -0.001 0.000 0.286 195 H C -0.085 175.189 175.328 -0.090 0.000 1.035 195 H CA 0.440 56.449 56.048 -0.065 0.000 1.169 195 H CB -0.046 29.695 29.762 -0.034 0.000 1.417 195 H HN 0.088 nan 8.280 nan 0.000 0.567 196 A N 0.639 123.429 122.820 -0.051 0.000 2.388 196 A HA 0.286 4.605 4.320 -0.001 0.000 0.257 196 A C 1.353 178.889 177.584 -0.080 0.000 1.095 196 A CA -0.343 51.645 52.037 -0.081 0.000 0.791 196 A CB 0.736 19.658 19.000 -0.131 0.000 1.029 196 A HN 0.142 nan 8.150 nan 0.000 0.489 197 V N 1.854 121.724 119.914 -0.074 0.000 2.500 197 V HA -0.047 4.072 4.120 -0.001 0.000 0.243 197 V C 1.229 177.265 176.094 -0.097 0.000 1.039 197 V CA 1.561 63.816 62.300 -0.076 0.000 1.053 197 V CB -0.447 31.335 31.823 -0.070 0.000 0.695 197 V HN 0.759 nan 8.190 nan 0.000 0.463 198 S N 2.939 118.578 115.700 -0.101 0.000 2.443 198 S HA 0.155 4.624 4.470 -0.001 0.000 0.284 198 S C -1.173 173.358 174.600 -0.115 0.000 1.206 198 S CA -0.542 57.593 58.200 -0.108 0.000 1.074 198 S CB 0.870 64.015 63.200 -0.091 0.000 0.963 198 S HN 0.440 nan 8.310 nan 0.000 0.501 199 P HA -0.020 nan 4.420 nan 0.000 0.245 199 P C 0.797 178.040 177.300 -0.096 0.000 1.206 199 P CA 0.386 63.413 63.100 -0.121 0.000 0.781 199 P CB 0.159 31.796 31.700 -0.106 0.000 0.994 200 D N 1.313 121.664 120.400 -0.082 0.000 2.116 200 D HA -0.215 4.424 4.640 -0.001 0.000 0.193 200 D C 1.976 178.243 176.300 -0.055 0.000 0.998 200 D CA 1.232 55.195 54.000 -0.061 0.000 0.836 200 D CB -1.177 39.590 40.800 -0.056 0.000 0.951 200 D HN 0.216 nan 8.370 nan 0.000 0.449 201 L N -0.007 121.176 121.223 -0.067 0.000 2.056 201 L HA -0.094 4.246 4.340 -0.001 0.000 0.207 201 L C 2.785 179.645 176.870 -0.016 0.000 1.078 201 L CA 1.131 55.938 54.840 -0.056 0.000 0.749 201 L CB -0.390 41.627 42.059 -0.071 0.000 0.901 201 L HN -0.016 nan 8.230 nan 0.000 0.433 202 K N 0.238 120.597 120.400 -0.067 0.000 2.074 202 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 202 K C 2.205 178.877 176.600 0.121 0.000 1.048 202 K CA 1.439 57.690 56.287 -0.061 0.000 0.926 202 K CB -0.247 32.009 32.500 -0.407 0.000 0.713 202 K HN 0.362 nan 8.250 nan 0.000 0.444 203 R N 0.374 120.896 120.500 0.037 0.000 2.073 203 R HA -0.089 4.250 4.340 -0.001 0.000 0.234 203 R C 2.669 179.011 176.300 0.070 0.000 1.134 203 R CA 1.428 57.561 56.100 0.056 0.000 0.952 203 R CB -0.648 29.657 30.300 0.008 0.000 0.850 203 R HN 0.209 nan 8.270 nan 0.000 0.433 204 C N 0.999 120.326 119.300 0.044 0.000 2.393 204 C HA -0.125 4.334 4.460 -0.001 0.000 0.276 204 C C 2.663 177.703 174.990 0.083 0.000 1.215 204 C CA 0.780 59.821 59.018 0.038 0.000 1.743 204 C CB -0.970 26.768 27.740 -0.003 0.000 2.044 204 C HN 0.442 nan 8.230 nan 0.000 0.464 205 L N 0.872 122.174 121.223 0.132 0.000 2.012 205 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 205 L C 2.856 179.862 176.870 0.226 0.000 1.073 205 L CA 1.863 56.819 54.840 0.194 0.000 0.748 205 L CB -0.786 41.419 42.059 0.243 0.000 0.891 205 L HN 0.383 nan 8.230 nan 0.000 0.431 206 A N -0.318 122.643 122.820 0.234 0.000 1.933 206 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 206 A C 2.494 180.093 177.584 0.026 0.000 1.175 206 A CA 1.660 53.756 52.037 0.098 0.000 0.628 206 A CB -0.634 18.436 19.000 0.117 0.000 0.814 206 A HN 0.420 nan 8.150 nan 0.000 0.444 207 A N 0.361 123.210 122.820 0.049 0.000 1.897 207 A HA -0.115 4.205 4.320 -0.001 0.000 0.215 207 A C 2.177 179.774 177.584 0.022 0.000 1.181 207 A CA 1.373 53.423 52.037 0.023 0.000 0.620 207 A CB -0.329 18.686 19.000 0.024 0.000 0.821 207 A HN 0.610 nan 8.150 nan 0.000 0.443 208 R N -0.967 119.560 120.500 0.046 0.000 2.290 208 R HA 0.301 4.640 4.340 -0.001 0.000 0.197 208 R C 1.311 177.636 176.300 0.042 0.000 0.913 208 R CA -0.090 56.036 56.100 0.043 0.000 1.040 208 R CB -0.200 30.139 30.300 0.065 0.000 0.992 208 R HN 0.294 nan 8.270 nan 0.000 0.500 209 L N 1.726 122.991 121.223 0.070 0.000 2.095 209 L HA 0.058 4.398 4.340 -0.001 0.000 0.204 209 L C -0.581 176.294 176.870 0.009 0.000 1.080 209 L CA 1.332 56.220 54.840 0.080 0.000 0.759 209 L CB -1.659 40.520 42.059 0.200 0.000 0.914 209 L HN -0.037 nan 8.230 nan 0.000 0.439 210 P HA -0.207 nan 4.420 nan 0.000 0.215 210 P C 1.668 178.950 177.300 -0.030 0.000 1.163 210 P CA 2.208 65.287 63.100 -0.036 0.000 0.894 210 P CB -0.008 31.662 31.700 -0.050 0.000 0.791 211 A N -0.864 121.936 122.820 -0.034 0.000 1.917 211 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 211 A C 2.234 179.782 177.584 -0.060 0.000 1.182 211 A CA 1.717 53.730 52.037 -0.040 0.000 0.633 211 A CB -1.687 17.290 19.000 -0.037 0.000 0.819 211 A HN 0.135 nan 8.150 nan 0.000 0.448 212 L N -1.018 120.152 121.223 -0.089 0.000 2.109 212 L HA -0.097 4.243 4.340 -0.001 0.000 0.207 212 L C 2.441 179.254 176.870 -0.094 0.000 1.086 212 L CA 0.777 55.532 54.840 -0.143 0.000 0.760 212 L CB -0.503 41.387 42.059 -0.281 0.000 0.910 212 L HN 0.364 nan 8.230 nan 0.000 0.437 213 L N -0.383 120.814 121.223 -0.043 0.000 2.156 213 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 213 L C 1.457 178.323 176.870 -0.007 0.000 1.095 213 L CA 0.830 55.669 54.840 -0.002 0.000 0.770 213 L CB -0.473 41.616 42.059 0.051 0.000 0.914 213 L HN 0.278 nan 8.230 nan 0.000 0.439 214 N N -0.515 118.174 118.700 -0.017 0.000 2.515 214 N HA -0.019 4.721 4.740 -0.001 0.000 0.191 214 N C 0.380 175.877 175.510 -0.022 0.000 1.182 214 N CA 0.321 53.361 53.050 -0.016 0.000 0.879 214 N CB 0.029 38.505 38.487 -0.017 0.000 0.984 214 N HN 0.274 nan 8.380 nan 0.000 0.453 215 E N 0.000 120.182 120.200 -0.031 0.000 2.725 215 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 215 E CA 0.000 56.380 56.400 -0.033 0.000 0.976 215 E CB 0.000 29.670 29.700 -0.049 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440