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 1oke_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRcIGISNRD FVEGVSGGSW VDIVLEHGSc VTTMAKNKPT LDFELIKTEA DATA SEQUENCE KQPATLRKYc IEAKLTNTTT ESRcPTQGEP TLNEEQDKRF VcKHSMVDRG DATA SEQUENCE WGNGcGLFGK GGIVTcAMFT cKKNMEGKIV QPENLEYTVV ITPHSGEEHA DATA SEQUENCE VGNDTGKHGK EVKITPQSSI TEAELTGYGT VTMEcSPRTG LDFNEMVLLQ DATA SEQUENCE MKDKAWLVHR QWFLDLPLPW LPGADTQGSN WIQKETLVTF KNPHAKKQDV DATA SEQUENCE VVLGSQEGAM HTALTGATEI QMSSGNLLFT GHLKcRLRMD KLQLKGMSYS DATA SEQUENCE McTGKFKVVK EIAETQHGTI VIRVQYEGDG SPcKIPFEIM DLEKRHVLGR DATA SEQUENCE LITVNPIVTE KDSPVNIEAE PPFGDSYIII GVEPGQLKLN WFKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.145 176.300 -0.258 0.000 1.140 1 M CA 0.000 54.997 55.300 -0.505 0.000 0.988 1 M CB 0.000 32.282 32.600 -0.529 0.000 1.302 2 R N 1.161 121.554 120.500 -0.178 0.000 2.105 2 R HA -0.040 4.300 4.340 0.000 0.000 0.239 2 R C 1.376 177.622 176.300 -0.090 0.000 1.135 2 R CA 2.085 58.113 56.100 -0.121 0.000 0.967 2 R CB -0.411 29.834 30.300 -0.092 0.000 0.861 2 R HN 0.545 nan 8.270 nan 0.000 0.442 3 c N 0.368 118.918 118.600 -0.083 0.000 2.456 3 c HA 0.104 4.674 4.570 0.000 0.000 0.279 3 c C 1.227 175.296 174.090 -0.035 0.000 1.427 3 c CA -0.487 55.803 56.329 -0.065 0.000 1.778 3 c CB -0.824 41.623 42.510 -0.104 0.000 1.842 3 c HN 0.258 nan 8.230 nan 0.000 0.531 4 I N 1.699 122.245 120.570 -0.041 0.000 2.576 4 I HA 0.315 4.485 4.170 0.000 0.000 0.288 4 I C 1.331 177.449 176.117 0.003 0.000 1.126 4 I CA 1.669 62.969 61.300 -0.001 0.000 1.362 4 I CB -0.281 37.695 38.000 -0.040 0.000 1.419 4 I HN 0.493 nan 8.210 nan 0.000 0.533 5 G N 5.381 114.207 108.800 0.042 0.000 2.797 5 G HA2 -0.158 3.802 3.960 0.000 0.000 0.195 5 G HA3 -0.158 3.802 3.960 0.000 0.000 0.195 5 G C 0.180 175.105 174.900 0.042 0.000 1.026 5 G CA -0.749 44.369 45.100 0.030 0.000 0.759 5 G HN 0.392 nan 8.290 nan 0.000 0.475 6 I N 2.734 123.334 120.570 0.051 0.000 2.634 6 I HA 0.321 4.491 4.170 0.000 0.000 0.284 6 I C 1.944 178.137 176.117 0.128 0.000 1.124 6 I CA 0.688 62.025 61.300 0.061 0.000 1.417 6 I CB 1.769 39.791 38.000 0.036 0.000 1.396 6 I HN 0.302 nan 8.210 nan 0.000 0.571 7 S N 3.286 119.050 115.700 0.108 0.000 2.458 7 S HA -0.023 4.447 4.470 0.000 0.000 0.223 7 S C 1.054 175.793 174.600 0.232 0.000 1.019 7 S CA 0.134 58.418 58.200 0.140 0.000 0.937 7 S CB -0.261 62.965 63.200 0.043 0.000 0.788 7 S HN 0.693 nan 8.310 nan 0.000 0.511 8 N N 2.275 121.056 118.700 0.136 0.000 3.298 8 N HA 0.196 4.936 4.740 0.000 0.000 0.292 8 N C -0.585 174.956 175.510 0.052 0.000 1.271 8 N CA -0.275 52.835 53.050 0.100 0.000 1.184 8 N CB -0.131 38.394 38.487 0.064 0.000 1.452 8 N HN 0.408 nan 8.380 nan 0.000 0.534 9 R N 1.248 121.779 120.500 0.052 0.000 2.494 9 R HA 0.338 4.678 4.340 0.000 0.000 0.305 9 R C -1.463 174.681 176.300 -0.261 0.000 0.959 9 R CA -0.586 55.433 56.100 -0.135 0.000 0.864 9 R CB 0.852 31.061 30.300 -0.150 0.000 1.159 9 R HN 0.257 nan 8.270 nan 0.000 0.446 10 D N 4.247 124.480 120.400 -0.279 0.000 2.362 10 D HA 0.252 4.892 4.640 0.000 0.000 0.247 10 D C -0.971 175.129 176.300 -0.334 0.000 1.050 10 D CA -0.203 53.677 54.000 -0.199 0.000 0.839 10 D CB 1.454 42.191 40.800 -0.105 0.000 1.283 10 D HN 0.315 nan 8.370 nan 0.000 0.477 11 F N 1.103 120.973 119.950 -0.135 0.000 2.405 11 F HA 0.333 4.860 4.527 -0.000 0.000 0.355 11 F C 0.423 176.165 175.800 -0.098 0.000 1.121 11 F CA -0.646 57.286 58.000 -0.113 0.000 1.112 11 F CB 1.311 40.239 39.000 -0.120 0.000 1.126 11 F HN -0.099 nan 8.300 nan 0.000 0.481 12 V N 3.181 123.106 119.914 0.019 0.000 2.656 12 V HA 0.457 4.577 4.120 0.000 0.000 0.307 12 V C -0.435 175.632 176.094 -0.046 0.000 1.051 12 V CA -0.931 61.350 62.300 -0.031 0.000 0.893 12 V CB 2.018 33.792 31.823 -0.082 0.000 0.999 12 V HN 0.685 nan 8.190 nan 0.000 0.426 13 E N 1.429 121.588 120.200 -0.069 0.000 2.288 13 E HA 0.643 4.993 4.350 0.000 0.000 0.268 13 E C -0.101 176.409 176.600 -0.150 0.000 0.885 13 E CA -0.578 55.768 56.400 -0.090 0.000 0.767 13 E CB 2.668 32.329 29.700 -0.065 0.000 1.220 13 E HN 0.850 nan 8.360 nan 0.000 0.427 14 G N 0.302 108.997 108.800 -0.176 0.000 2.557 14 G HA2 0.337 4.297 3.960 0.000 0.000 0.292 14 G HA3 0.337 4.297 3.960 0.000 0.000 0.292 14 G C -0.267 174.488 174.900 -0.242 0.000 1.237 14 G CA -0.537 44.393 45.100 -0.284 0.000 0.978 14 G HN 0.308 nan 8.290 nan 0.000 0.498 15 V N 0.890 120.608 119.914 -0.327 0.000 2.485 15 V HA 0.075 4.195 4.120 0.000 0.000 0.287 15 V C 0.898 176.943 176.094 -0.081 0.000 1.022 15 V CA -0.258 61.938 62.300 -0.173 0.000 1.067 15 V CB 0.546 32.297 31.823 -0.119 0.000 0.967 15 V HN 0.664 nan 8.190 nan 0.000 0.479 16 S N 4.478 120.150 115.700 -0.047 0.000 2.702 16 S HA 0.288 4.758 4.470 0.000 0.000 0.314 16 S C 1.407 176.012 174.600 0.009 0.000 1.244 16 S CA 0.799 58.986 58.200 -0.021 0.000 1.058 16 S CB 0.002 63.194 63.200 -0.013 0.000 0.783 16 S HN 1.535 nan 8.310 nan 0.000 0.503 17 G N 3.039 111.848 108.800 0.015 0.000 2.527 17 G HA2 -0.201 3.759 3.960 0.000 0.000 0.218 17 G HA3 -0.201 3.759 3.960 0.000 0.000 0.218 17 G C 0.494 175.436 174.900 0.070 0.000 1.177 17 G CA -0.023 45.100 45.100 0.038 0.000 0.695 17 G HN 1.158 nan 8.290 nan 0.000 0.517 18 G N 0.015 108.878 108.800 0.106 0.000 2.684 18 G HA2 0.523 4.483 3.960 0.000 0.000 0.255 18 G HA3 0.523 4.483 3.960 0.000 0.000 0.255 18 G C 0.931 175.926 174.900 0.157 0.000 1.219 18 G CA 1.195 46.428 45.100 0.222 0.000 0.901 18 G HN 1.673 nan 8.290 nan 0.000 0.548 19 S N -0.885 114.966 115.700 0.250 0.000 2.855 19 S HA 0.207 4.677 4.470 0.000 0.000 0.249 19 S C -0.254 174.468 174.600 0.202 0.000 1.033 19 S CA -0.635 57.655 58.200 0.149 0.000 1.038 19 S CB -0.063 63.206 63.200 0.114 0.000 0.960 19 S HN 0.828 nan 8.310 nan 0.000 0.548 20 W N 1.636 122.924 121.300 -0.020 0.000 2.656 20 W HA 0.755 5.415 4.660 0.000 0.000 0.327 20 W C -1.246 175.251 176.519 -0.038 0.000 1.041 20 W CA -1.564 55.763 57.345 -0.030 0.000 1.229 20 W CB 0.812 30.254 29.460 -0.031 0.000 1.397 20 W HN 0.161 nan 8.180 nan 0.000 0.479 21 V N 0.582 120.375 119.914 -0.202 0.000 2.823 21 V HA 0.585 4.705 4.120 0.000 0.000 0.312 21 V C -0.803 175.151 176.094 -0.234 0.000 1.072 21 V CA -0.730 61.356 62.300 -0.357 0.000 0.937 21 V CB 2.390 34.073 31.823 -0.234 0.000 1.013 21 V HN 0.544 nan 8.190 nan 0.000 0.430 22 D N 4.044 124.283 120.400 -0.268 0.000 2.217 22 D HA 0.693 5.333 4.640 0.000 0.000 0.243 22 D C -0.235 175.958 176.300 -0.177 0.000 1.054 22 D CA 0.103 54.006 54.000 -0.161 0.000 0.838 22 D CB 2.482 43.223 40.800 -0.099 0.000 1.162 22 D HN 0.905 nan 8.370 nan 0.000 0.472 23 I N -2.084 118.371 120.570 -0.193 0.000 3.002 23 I HA 0.706 4.876 4.170 0.000 0.000 0.310 23 I C -1.083 174.929 176.117 -0.176 0.000 1.087 23 I CA -1.065 60.112 61.300 -0.203 0.000 1.017 23 I CB 2.250 40.070 38.000 -0.300 0.000 1.226 23 I HN -0.048 nan 8.210 nan 0.000 0.443 24 V N 4.370 124.191 119.914 -0.156 0.000 2.531 24 V HA 0.508 4.628 4.120 0.000 0.000 0.301 24 V C -0.289 175.714 176.094 -0.151 0.000 1.034 24 V CA -0.471 61.745 62.300 -0.140 0.000 0.865 24 V CB 1.619 33.368 31.823 -0.124 0.000 0.995 24 V HN 0.523 nan 8.190 nan 0.000 0.424 25 L N 5.076 126.212 121.223 -0.144 0.000 2.341 25 L HA 0.754 5.094 4.340 0.000 0.000 0.278 25 L C -0.238 176.573 176.870 -0.098 0.000 1.005 25 L CA -0.451 54.313 54.840 -0.126 0.000 0.818 25 L CB 2.034 44.015 42.059 -0.131 0.000 1.259 25 L HN 0.863 nan 8.230 nan 0.000 0.418 26 E N 1.625 121.784 120.200 -0.069 0.000 2.340 26 E HA 0.392 4.742 4.350 0.000 0.000 0.273 26 E C -0.930 175.682 176.600 0.019 0.000 0.891 26 E CA -0.978 55.439 56.400 0.028 0.000 0.757 26 E CB 1.608 31.402 29.700 0.157 0.000 1.231 26 E HN 0.461 nan 8.360 nan 0.000 0.439 27 H N 0.599 119.722 119.070 0.089 0.000 3.038 27 H HA 0.039 4.595 4.556 0.000 0.000 0.338 27 H C 1.310 176.691 175.328 0.087 0.000 1.041 27 H CA 2.449 58.544 56.048 0.079 0.000 1.394 27 H CB 1.011 30.818 29.762 0.076 0.000 1.357 27 H HN 1.011 nan 8.280 nan 0.000 0.600 28 G N 2.421 111.317 108.800 0.159 0.000 2.179 28 G HA2 -0.301 3.659 3.960 0.000 0.000 0.260 28 G HA3 -0.301 3.659 3.960 0.000 0.000 0.260 28 G C 0.502 175.443 174.900 0.068 0.000 0.977 28 G CA 0.620 45.786 45.100 0.110 0.000 0.641 28 G HN 0.767 nan 8.290 nan 0.000 0.533 29 S N -1.604 114.121 115.700 0.041 0.000 2.704 29 S HA 0.782 5.252 4.470 0.000 0.000 0.305 29 S C -0.345 174.245 174.600 -0.017 0.000 1.107 29 S CA 0.136 58.339 58.200 0.005 0.000 0.993 29 S CB 2.064 65.252 63.200 -0.020 0.000 1.110 29 S HN 1.111 nan 8.310 nan 0.000 0.534 30 c N 2.201 120.777 118.600 -0.041 0.000 2.782 30 c HA 0.758 5.328 4.570 0.000 0.000 0.328 30 c C -1.414 172.611 174.090 -0.107 0.000 1.145 30 c CA -0.270 56.025 56.329 -0.058 0.000 1.358 30 c CB 0.840 43.313 42.510 -0.062 0.000 1.841 30 c HN 0.725 nan 8.230 nan 0.000 0.477 31 V N 4.018 123.889 119.914 -0.072 0.000 2.638 31 V HA 0.557 4.677 4.120 0.000 0.000 0.306 31 V C -0.049 175.992 176.094 -0.087 0.000 1.052 31 V CA -0.292 61.945 62.300 -0.105 0.000 0.885 31 V CB 2.206 34.001 31.823 -0.048 0.000 0.999 31 V HN 0.897 nan 8.190 nan 0.000 0.424 32 T N 3.299 117.692 114.554 -0.267 0.000 2.756 32 T HA 0.504 4.854 4.350 0.000 0.000 0.290 32 T C 0.194 174.810 174.700 -0.141 0.000 0.985 32 T CA -0.341 61.603 62.100 -0.259 0.000 0.955 32 T CB 1.029 69.586 68.868 -0.518 0.000 0.930 32 T HN 0.929 nan 8.240 nan 0.000 0.451 33 T N 2.051 116.581 114.554 -0.040 0.000 2.902 33 T HA 0.819 5.169 4.350 0.000 0.000 0.283 33 T C -0.285 174.376 174.700 -0.065 0.000 1.009 33 T CA -0.933 61.160 62.100 -0.011 0.000 1.051 33 T CB 0.948 69.878 68.868 0.103 0.000 0.999 33 T HN 0.453 nan 8.240 nan 0.000 0.474 34 M N 1.596 121.162 119.600 -0.057 0.000 2.484 34 M HA 0.719 5.199 4.480 0.000 0.000 0.289 34 M C -1.117 175.148 176.300 -0.058 0.000 1.206 34 M CA -0.906 54.353 55.300 -0.069 0.000 0.892 34 M CB 2.758 35.321 32.600 -0.061 0.000 1.712 34 M HN 1.032 nan 8.290 nan 0.000 0.462 35 A N 1.792 124.580 122.820 -0.053 0.000 2.577 35 A HA 0.651 4.971 4.320 0.000 0.000 0.297 35 A C -1.334 176.232 177.584 -0.031 0.000 1.060 35 A CA -0.827 51.184 52.037 -0.043 0.000 0.697 35 A CB 1.498 20.476 19.000 -0.036 0.000 1.281 35 A HN 0.685 nan 8.150 nan 0.000 0.402 36 K N 1.423 121.808 120.400 -0.025 0.000 2.511 36 K HA -0.011 4.309 4.320 0.000 0.000 0.277 36 K C 0.412 177.007 176.600 -0.008 0.000 1.025 36 K CA 1.524 57.802 56.287 -0.016 0.000 1.112 36 K CB -0.578 31.916 32.500 -0.010 0.000 0.859 36 K HN 0.732 nan 8.250 nan 0.000 0.485 37 N N 2.081 120.777 118.700 -0.007 0.000 2.708 37 N HA -0.227 4.513 4.740 0.000 0.000 0.251 37 N C -1.323 174.190 175.510 0.005 0.000 1.017 37 N CA 1.236 54.286 53.050 -0.001 0.000 0.742 37 N CB -0.340 38.149 38.487 0.002 0.000 0.943 37 N HN 0.471 nan 8.380 nan 0.000 0.539 38 K N -0.783 119.615 120.400 -0.004 0.000 2.469 38 K HA 0.516 4.836 4.320 0.000 0.000 0.254 38 K C -2.665 173.921 176.600 -0.024 0.000 0.939 38 K CA -1.833 54.454 56.287 -0.000 0.000 0.812 38 K CB 1.663 34.161 32.500 -0.003 0.000 1.301 38 K HN -0.201 nan 8.250 nan 0.000 0.433 39 P HA 0.118 nan 4.420 nan 0.000 0.271 39 P C -0.512 176.691 177.300 -0.162 0.000 1.218 39 P CA -0.028 63.007 63.100 -0.108 0.000 0.780 39 P CB 0.431 31.988 31.700 -0.238 0.000 0.901 40 T N 3.428 117.863 114.554 -0.199 0.000 2.851 40 T HA 0.346 4.696 4.350 0.000 0.000 0.298 40 T C 0.091 174.617 174.700 -0.290 0.000 0.977 40 T CA 0.066 61.995 62.100 -0.284 0.000 1.126 40 T CB -0.205 68.375 68.868 -0.479 0.000 0.916 40 T HN 0.162 nan 8.240 nan 0.000 0.529 41 L N 3.074 124.153 121.223 -0.241 0.000 2.354 41 L HA 0.564 4.904 4.340 0.000 0.000 0.269 41 L C -0.403 176.300 176.870 -0.280 0.000 1.005 41 L CA -1.126 53.547 54.840 -0.277 0.000 0.819 41 L CB 1.933 43.804 42.059 -0.313 0.000 1.311 41 L HN 0.452 nan 8.230 nan 0.000 0.423 42 D N 1.554 121.745 120.400 -0.349 0.000 2.256 42 D HA 0.539 5.179 4.640 0.000 0.000 0.246 42 D C -1.149 174.861 176.300 -0.485 0.000 1.042 42 D CA 0.079 53.923 54.000 -0.259 0.000 0.841 42 D CB 1.917 42.648 40.800 -0.115 0.000 1.223 42 D HN 0.062 nan 8.370 nan 0.000 0.470 43 F N 0.985 120.879 119.950 -0.094 0.000 2.507 43 F HA 0.330 4.857 4.527 -0.000 0.000 0.325 43 F C 0.415 176.163 175.800 -0.087 0.000 1.116 43 F CA -0.768 57.181 58.000 -0.085 0.000 0.930 43 F CB 2.024 40.967 39.000 -0.095 0.000 1.146 43 F HN 0.119 nan 8.300 nan 0.000 0.447 44 E N 3.460 123.718 120.200 0.098 0.000 2.278 44 E HA 0.406 4.756 4.350 0.000 0.000 0.272 44 E C -1.877 174.730 176.600 0.012 0.000 0.890 44 E CA -1.082 55.335 56.400 0.029 0.000 0.770 44 E CB 1.973 31.672 29.700 -0.001 0.000 1.212 44 E HN 0.604 nan 8.360 nan 0.000 0.415 45 L N 6.429 127.621 121.223 -0.052 0.000 2.407 45 L HA 0.175 4.515 4.340 0.000 0.000 0.282 45 L C -0.010 176.780 176.870 -0.133 0.000 1.110 45 L CA 0.146 54.915 54.840 -0.119 0.000 0.863 45 L CB 0.436 42.341 42.059 -0.257 0.000 1.207 45 L HN 0.746 nan 8.230 nan 0.000 0.454 46 I N 3.581 124.139 120.570 -0.020 0.000 2.852 46 I HA 0.159 4.329 4.170 0.000 0.000 0.264 46 I C 0.866 177.070 176.117 0.146 0.000 1.179 46 I CA 0.670 62.002 61.300 0.052 0.000 1.480 46 I CB -1.071 36.960 38.000 0.051 0.000 1.111 46 I HN 0.689 nan 8.210 nan 0.000 0.441 47 K N -0.866 119.628 120.400 0.156 0.000 2.587 47 K HA 0.399 4.719 4.320 0.000 0.000 0.276 47 K C -1.373 175.339 176.600 0.186 0.000 0.956 47 K CA -0.379 56.052 56.287 0.241 0.000 0.857 47 K CB 1.679 34.240 32.500 0.102 0.000 1.431 47 K HN -0.191 nan 8.250 nan 0.000 0.420 48 T N 2.054 116.694 114.554 0.145 0.000 2.906 48 T HA 0.216 4.566 4.350 0.000 0.000 0.302 48 T C -1.522 173.087 174.700 -0.152 0.000 1.002 48 T CA -0.502 61.545 62.100 -0.089 0.000 0.988 48 T CB 1.059 69.942 68.868 0.026 0.000 0.972 48 T HN 0.573 nan 8.240 nan 0.000 0.447 49 E N 2.457 122.529 120.200 -0.212 0.000 2.158 49 E HA 0.675 5.025 4.350 0.000 0.000 0.271 49 E C -0.790 175.712 176.600 -0.163 0.000 0.911 49 E CA -0.894 55.421 56.400 -0.142 0.000 0.767 49 E CB 1.091 30.738 29.700 -0.089 0.000 1.120 49 E HN 0.652 nan 8.360 nan 0.000 0.405 50 A N 5.248 128.003 122.820 -0.108 0.000 2.252 50 A HA 0.310 4.630 4.320 0.000 0.000 0.309 50 A C -0.520 177.032 177.584 -0.054 0.000 1.285 50 A CA -0.718 51.268 52.037 -0.085 0.000 0.900 50 A CB 0.357 19.331 19.000 -0.043 0.000 1.157 50 A HN 0.622 nan 8.150 nan 0.000 0.536 51 K N 3.383 123.751 120.400 -0.053 0.000 2.310 51 K HA 0.182 4.502 4.320 0.000 0.000 0.290 51 K C -0.552 176.036 176.600 -0.019 0.000 1.077 51 K CA -0.453 55.814 56.287 -0.033 0.000 0.922 51 K CB 0.475 32.955 32.500 -0.033 0.000 1.057 51 K HN 0.675 nan 8.250 nan 0.000 0.479 52 Q N 0.865 120.660 119.800 -0.009 0.000 2.368 52 Q HA -0.163 4.177 4.340 0.000 0.000 0.354 52 Q C -2.272 173.730 176.000 0.004 0.000 1.260 52 Q CA 0.476 56.279 55.803 0.001 0.000 1.081 52 Q CB -1.457 27.282 28.738 0.002 0.000 1.196 52 Q HN 0.569 nan 8.270 nan 0.000 0.299 53 P HA 0.521 nan 4.420 nan 0.000 0.279 53 P C -0.988 176.324 177.300 0.020 0.000 1.276 53 P CA -0.662 62.447 63.100 0.016 0.000 0.801 53 P CB 0.800 32.514 31.700 0.024 0.000 1.127 54 A N 0.261 123.094 122.820 0.021 0.000 2.328 54 A HA 0.429 4.749 4.320 0.000 0.000 0.284 54 A C 0.018 177.618 177.584 0.027 0.000 1.160 54 A CA -0.181 51.870 52.037 0.023 0.000 0.818 54 A CB -0.439 18.574 19.000 0.022 0.000 1.087 54 A HN 0.468 nan 8.150 nan 0.000 0.504 55 T N 4.345 118.921 114.554 0.036 0.000 2.776 55 T HA 0.142 4.492 4.350 0.000 0.000 0.292 55 T C 1.441 176.177 174.700 0.059 0.000 0.921 55 T CA -0.143 61.989 62.100 0.053 0.000 1.038 55 T CB 0.194 69.100 68.868 0.063 0.000 0.910 55 T HN 0.579 nan 8.240 nan 0.000 0.536 56 L N 2.835 124.091 121.223 0.054 0.000 2.027 56 L HA 0.131 4.471 4.340 0.000 0.000 0.206 56 L C 1.176 178.122 176.870 0.126 0.000 1.074 56 L CA 1.474 56.359 54.840 0.075 0.000 0.745 56 L CB 0.094 42.180 42.059 0.045 0.000 0.898 56 L HN 0.533 nan 8.230 nan 0.000 0.433 57 R N -0.750 119.870 120.500 0.201 0.000 2.690 57 R HA 0.270 4.610 4.340 0.000 0.000 0.269 57 R C -1.579 174.818 176.300 0.162 0.000 1.037 57 R CA -0.746 55.431 56.100 0.128 0.000 0.877 57 R CB 1.446 31.705 30.300 -0.068 0.000 1.255 57 R HN -0.149 nan 8.270 nan 0.000 0.467 58 K N 2.487 122.938 120.400 0.084 0.000 2.463 58 K HA 0.360 4.681 4.320 0.000 0.000 0.255 58 K C -1.817 174.958 176.600 0.292 0.000 0.942 58 K CA -0.505 55.907 56.287 0.208 0.000 0.814 58 K CB 1.008 33.627 32.500 0.200 0.000 1.122 58 K HN 0.381 nan 8.250 nan 0.000 0.425 59 Y N 1.714 122.243 120.300 0.382 0.000 2.420 59 Y HA 0.348 4.898 4.550 0.000 0.000 0.334 59 Y C 0.108 176.123 175.900 0.193 0.000 1.094 59 Y CA -0.760 57.527 58.100 0.312 0.000 1.126 59 Y CB 1.530 40.041 38.460 0.086 0.000 1.217 59 Y HN 0.537 nan 8.280 nan 0.000 0.462 60 c N 5.758 124.436 118.600 0.130 0.000 2.388 60 c HA 0.529 5.099 4.570 0.000 0.000 0.362 60 c C 1.245 175.280 174.090 -0.093 0.000 1.266 60 c CA -0.533 55.624 56.329 -0.286 0.000 2.028 60 c CB -1.529 40.463 42.510 -0.863 0.000 2.440 60 c HN 0.920 nan 8.230 nan 0.000 0.547 61 I N 1.276 121.788 120.570 -0.097 0.000 4.327 61 I HA 0.466 4.636 4.170 0.000 0.000 0.331 61 I C 0.109 176.157 176.117 -0.115 0.000 1.348 61 I CA 0.127 61.377 61.300 -0.085 0.000 1.152 61 I CB -0.166 37.801 38.000 -0.055 0.000 1.151 61 I HN 0.706 nan 8.210 nan 0.000 0.410 62 E N 1.897 122.002 120.200 -0.157 0.000 2.307 62 E HA 0.749 5.099 4.350 0.000 0.000 0.280 62 E C -1.541 174.887 176.600 -0.287 0.000 0.900 62 E CA -0.596 55.696 56.400 -0.179 0.000 0.790 62 E CB 2.219 31.840 29.700 -0.131 0.000 1.261 62 E HN 0.334 nan 8.360 nan 0.000 0.405 63 A N 4.034 126.636 122.820 -0.365 0.000 2.486 63 A HA 0.830 5.150 4.320 0.000 0.000 0.289 63 A C -1.296 176.011 177.584 -0.462 0.000 1.176 63 A CA -0.797 50.876 52.037 -0.606 0.000 0.757 63 A CB 1.939 20.230 19.000 -1.181 0.000 1.337 63 A HN 0.499 nan 8.150 nan 0.000 0.423 64 K N 0.279 120.368 120.400 -0.518 0.000 2.464 64 K HA 0.698 5.018 4.320 0.000 0.000 0.253 64 K C -1.852 174.555 176.600 -0.322 0.000 0.933 64 K CA -0.473 55.617 56.287 -0.328 0.000 0.801 64 K CB 1.512 33.870 32.500 -0.238 0.000 1.271 64 K HN 0.637 nan 8.250 nan 0.000 0.430 65 L N 2.894 123.990 121.223 -0.212 0.000 2.325 65 L HA 0.616 4.956 4.340 0.000 0.000 0.278 65 L C -0.089 176.711 176.870 -0.118 0.000 1.023 65 L CA -0.559 54.188 54.840 -0.154 0.000 0.811 65 L CB 1.988 43.975 42.059 -0.120 0.000 1.249 65 L HN 0.963 nan 8.230 nan 0.000 0.431 66 T N -2.085 112.406 114.554 -0.104 0.000 2.711 66 T HA 0.307 4.657 4.350 0.000 0.000 0.302 66 T C -0.323 174.362 174.700 -0.024 0.000 1.373 66 T CA -0.928 61.131 62.100 -0.068 0.000 1.000 66 T CB 1.193 70.012 68.868 -0.080 0.000 1.483 66 T HN 0.560 nan 8.240 nan 0.000 0.499 67 N N 0.304 119.019 118.700 0.025 0.000 2.699 67 N HA -0.137 4.603 4.740 0.000 0.000 0.256 67 N C -0.488 175.132 175.510 0.184 0.000 0.993 67 N CA 1.128 54.245 53.050 0.113 0.000 0.759 67 N CB -1.353 37.241 38.487 0.178 0.000 0.906 67 N HN 0.775 nan 8.380 nan 0.000 0.541 68 T N 0.495 115.115 114.554 0.110 0.000 2.888 68 T HA 0.379 4.729 4.350 0.000 0.000 0.301 68 T C 0.927 175.693 174.700 0.111 0.000 1.001 68 T CA 0.297 62.468 62.100 0.120 0.000 1.147 68 T CB 0.712 69.616 68.868 0.061 0.000 0.931 68 T HN 0.416 nan 8.240 nan 0.000 0.541 69 T N -0.197 114.427 114.554 0.116 0.000 2.883 69 T HA 0.785 5.135 4.350 0.000 0.000 0.296 69 T C -0.581 174.142 174.700 0.039 0.000 1.117 69 T CA -0.859 61.277 62.100 0.060 0.000 1.006 69 T CB 2.345 71.231 68.868 0.030 0.000 1.191 69 T HN 0.582 nan 8.240 nan 0.000 0.508 70 T N -0.031 114.531 114.554 0.014 0.000 2.889 70 T HA 0.637 4.987 4.350 0.000 0.000 0.315 70 T C -2.095 172.597 174.700 -0.013 0.000 1.291 70 T CA -0.482 61.619 62.100 0.001 0.000 1.028 70 T CB 2.141 71.020 68.868 0.018 0.000 1.235 70 T HN 1.062 nan 8.240 nan 0.000 0.491 71 E N 1.222 121.406 120.200 -0.027 0.000 2.356 71 E HA 0.747 5.097 4.350 0.000 0.000 0.275 71 E C -1.479 175.113 176.600 -0.014 0.000 0.904 71 E CA -0.487 55.901 56.400 -0.019 0.000 0.757 71 E CB 2.083 31.768 29.700 -0.025 0.000 1.232 71 E HN 0.850 nan 8.360 nan 0.000 0.442 72 S N 3.115 118.815 115.700 0.000 0.000 2.556 72 S HA 0.814 5.284 4.470 0.000 0.000 0.271 72 S C -0.804 173.804 174.600 0.014 0.000 1.135 72 S CA -1.179 57.026 58.200 0.009 0.000 0.858 72 S CB 1.626 64.833 63.200 0.012 0.000 1.114 72 S HN 0.420 nan 8.310 nan 0.000 0.468 73 R N 0.048 120.560 120.500 0.020 0.000 2.919 73 R HA 0.674 5.014 4.340 0.000 0.000 0.260 73 R C -0.620 175.689 176.300 0.016 0.000 1.067 73 R CA -0.593 55.517 56.100 0.017 0.000 1.003 73 R CB 1.302 31.614 30.300 0.020 0.000 1.192 73 R HN 0.807 nan 8.270 nan 0.000 0.488 74 c N 1.414 120.020 118.600 0.010 0.000 2.422 74 c HA 0.388 4.958 4.570 0.000 0.000 0.364 74 c C -1.954 172.143 174.090 0.013 0.000 1.251 74 c CA -1.206 55.128 56.329 0.008 0.000 2.441 74 c CB 0.844 43.354 42.510 -0.000 0.000 2.393 74 c HN 0.467 nan 8.230 nan 0.000 0.606 75 P HA 0.083 nan 4.420 nan 0.000 0.265 75 P C 0.606 177.916 177.300 0.016 0.000 1.187 75 P CA 1.822 64.934 63.100 0.020 0.000 0.766 75 P CB 0.314 32.030 31.700 0.026 0.000 0.820 76 T N -0.646 113.918 114.554 0.016 0.000 6.885 76 T HA -0.235 4.115 4.350 0.000 0.000 0.286 76 T C 0.636 175.341 174.700 0.009 0.000 2.119 76 T CA 1.058 63.165 62.100 0.012 0.000 3.358 76 T CB -2.260 66.616 68.868 0.014 0.000 1.764 76 T HN 0.467 nan 8.240 nan 0.000 1.202 77 Q N 1.312 121.117 119.800 0.009 0.000 2.188 77 Q HA 0.506 4.846 4.340 0.000 0.000 0.212 77 Q C 1.588 177.592 176.000 0.007 0.000 0.846 77 Q CA 0.766 56.573 55.803 0.006 0.000 0.989 77 Q CB 0.531 29.272 28.738 0.006 0.000 1.114 77 Q HN 1.354 nan 8.270 nan 0.000 0.488 78 G N 1.468 110.272 108.800 0.006 0.000 2.698 78 G HA2 -0.257 3.703 3.960 0.000 0.000 0.233 78 G HA3 -0.257 3.703 3.960 0.000 0.000 0.233 78 G C -0.566 174.342 174.900 0.013 0.000 1.352 78 G CA -0.638 44.464 45.100 0.003 0.000 0.879 78 G HN 0.281 nan 8.290 nan 0.000 0.567 79 E N 1.282 121.488 120.200 0.009 0.000 2.349 79 E HA 0.410 4.760 4.350 0.000 0.000 0.265 79 E C -1.990 174.650 176.600 0.066 0.000 1.064 79 E CA -1.195 55.229 56.400 0.040 0.000 0.886 79 E CB 0.958 30.651 29.700 -0.012 0.000 1.036 79 E HN 0.322 nan 8.360 nan 0.000 0.413 80 P HA 0.211 nan 4.420 nan 0.000 0.277 80 P C -0.810 176.549 177.300 0.099 0.000 1.271 80 P CA -0.419 62.725 63.100 0.073 0.000 0.795 80 P CB 0.794 32.520 31.700 0.043 0.000 1.101 81 T N 0.241 114.821 114.554 0.042 0.000 2.956 81 T HA 0.604 4.954 4.350 0.000 0.000 0.312 81 T C -1.018 173.675 174.700 -0.011 0.000 1.151 81 T CA -0.411 61.709 62.100 0.034 0.000 1.024 81 T CB 0.563 69.444 68.868 0.021 0.000 1.140 81 T HN 0.158 nan 8.240 nan 0.000 0.473 82 L N 2.623 123.828 121.223 -0.030 0.000 2.422 82 L HA 0.478 4.818 4.340 0.000 0.000 0.264 82 L C 0.706 177.523 176.870 -0.087 0.000 0.984 82 L CA -1.047 53.751 54.840 -0.071 0.000 0.819 82 L CB 2.155 44.154 42.059 -0.100 0.000 1.330 82 L HN 0.513 nan 8.230 nan 0.000 0.410 83 N N 0.778 119.413 118.700 -0.108 0.000 2.309 83 N HA -0.143 4.598 4.740 0.000 0.000 0.182 83 N C 1.052 176.456 175.510 -0.177 0.000 1.018 83 N CA 0.986 53.969 53.050 -0.113 0.000 0.876 83 N CB 0.180 38.608 38.487 -0.099 0.000 0.972 83 N HN 0.567 nan 8.380 nan 0.000 0.434 84 E N 1.118 121.134 120.200 -0.307 0.000 2.331 84 E HA -0.120 4.230 4.350 0.000 0.000 0.199 84 E C 1.373 177.833 176.600 -0.234 0.000 1.008 84 E CA 0.526 56.610 56.400 -0.527 0.000 0.843 84 E CB -0.121 28.981 29.700 -0.997 0.000 0.761 84 E HN 0.497 nan 8.360 nan 0.000 0.507 85 E N 0.006 120.133 120.200 -0.122 0.000 2.267 85 E HA -0.221 4.129 4.350 0.000 0.000 0.197 85 E C 1.430 178.021 176.600 -0.014 0.000 0.998 85 E CA 0.826 57.207 56.400 -0.031 0.000 0.830 85 E CB 0.038 29.742 29.700 0.007 0.000 0.751 85 E HN 0.235 nan 8.360 nan 0.000 0.491 86 Q N 0.148 119.925 119.800 -0.039 0.000 2.378 86 Q HA 0.018 4.358 4.340 0.000 0.000 0.216 86 Q C 0.039 176.042 176.000 0.005 0.000 0.892 86 Q CA 0.162 55.955 55.803 -0.016 0.000 0.931 86 Q CB 0.644 29.368 28.738 -0.023 0.000 1.086 86 Q HN 0.018 nan 8.270 nan 0.000 0.528 87 D N 0.800 121.202 120.400 0.002 0.000 2.344 87 D HA -0.025 4.615 4.640 0.000 0.000 0.253 87 D C 0.294 176.713 176.300 0.198 0.000 1.255 87 D CA 0.081 54.143 54.000 0.103 0.000 0.894 87 D CB 0.681 41.554 40.800 0.122 0.000 1.067 87 D HN -0.115 nan 8.370 nan 0.000 0.492 88 K N 3.104 123.574 120.400 0.117 0.000 2.589 88 K HA -0.120 4.200 4.320 0.000 0.000 0.195 88 K C 1.402 178.069 176.600 0.112 0.000 1.040 88 K CA 0.441 56.775 56.287 0.079 0.000 0.950 88 K CB 0.118 32.623 32.500 0.008 0.000 0.781 88 K HN 0.484 nan 8.250 nan 0.000 0.486 89 R N -0.819 119.804 120.500 0.204 0.000 2.254 89 R HA 0.118 4.458 4.340 0.000 0.000 0.195 89 R C 0.141 176.502 176.300 0.102 0.000 0.957 89 R CA 0.031 56.219 56.100 0.147 0.000 1.024 89 R CB 0.234 30.586 30.300 0.086 0.000 0.952 89 R HN -0.029 nan 8.270 nan 0.000 0.484 90 F N -0.195 119.807 119.950 0.087 0.000 2.379 90 F HA 0.280 4.807 4.527 0.000 0.000 0.332 90 F C 0.300 176.149 175.800 0.082 0.000 1.096 90 F CA -0.906 57.152 58.000 0.098 0.000 1.105 90 F CB 1.231 40.276 39.000 0.075 0.000 1.189 90 F HN -0.352 nan 8.300 nan 0.000 0.515 91 V N 3.254 123.350 119.914 0.304 0.000 2.483 91 V HA 0.665 4.785 4.120 0.000 0.000 0.295 91 V C -0.963 175.344 176.094 0.355 0.000 1.035 91 V CA -0.411 62.042 62.300 0.255 0.000 0.896 91 V CB 0.906 32.868 31.823 0.232 0.000 0.986 91 V HN 0.918 nan 8.190 nan 0.000 0.447 92 c N 5.098 123.842 118.600 0.240 0.000 3.080 92 c HA 0.891 5.461 4.570 0.000 0.000 0.307 92 c C -0.538 173.403 174.090 -0.248 0.000 1.311 92 c CA -1.007 55.390 56.329 0.113 0.000 1.533 92 c CB 1.907 44.433 42.510 0.027 0.000 1.970 92 c HN 0.998 nan 8.230 nan 0.000 0.467 93 K N 0.545 120.640 120.400 -0.508 0.000 2.543 93 K HA 0.468 4.788 4.320 0.000 0.000 0.255 93 K C -1.255 175.085 176.600 -0.433 0.000 0.934 93 K CA -0.217 55.645 56.287 -0.709 0.000 0.810 93 K CB 0.797 32.253 32.500 -1.741 0.000 1.315 93 K HN 0.905 nan 8.250 nan 0.000 0.433 94 H N 1.036 119.969 119.070 -0.228 0.000 2.496 94 H HA 0.651 5.207 4.556 0.000 0.000 0.342 94 H C -0.600 174.664 175.328 -0.107 0.000 1.170 94 H CA -0.303 55.671 56.048 -0.123 0.000 1.274 94 H CB 2.145 31.854 29.762 -0.088 0.000 1.538 94 H HN 0.662 nan 8.280 nan 0.000 0.542 95 S N 1.092 116.815 115.700 0.037 0.000 2.683 95 S HA 0.448 4.918 4.470 0.000 0.000 0.269 95 S C -1.770 172.852 174.600 0.036 0.000 1.165 95 S CA -0.823 57.390 58.200 0.022 0.000 0.840 95 S CB 1.140 64.339 63.200 -0.001 0.000 1.169 95 S HN 0.423 nan 8.310 nan 0.000 0.490 96 M N 2.407 122.026 119.600 0.031 0.000 2.602 96 M HA 0.697 5.177 4.480 0.000 0.000 0.312 96 M C -0.641 175.681 176.300 0.037 0.000 1.181 96 M CA -0.769 54.552 55.300 0.035 0.000 0.910 96 M CB 0.988 33.608 32.600 0.033 0.000 1.723 96 M HN 0.797 nan 8.290 nan 0.000 0.459 97 V N -1.795 118.143 119.914 0.040 0.000 3.114 97 V HA 0.637 4.757 4.120 0.000 0.000 0.308 97 V C -0.812 175.313 176.094 0.052 0.000 1.168 97 V CA -1.011 61.317 62.300 0.047 0.000 1.015 97 V CB 2.276 34.126 31.823 0.046 0.000 1.050 97 V HN 0.757 nan 8.190 nan 0.000 0.433 98 D N 2.480 122.916 120.400 0.061 0.000 2.382 98 D HA 0.504 5.144 4.640 0.000 0.000 0.245 98 D C -0.179 176.166 176.300 0.074 0.000 1.120 98 D CA 0.064 54.107 54.000 0.071 0.000 0.890 98 D CB 0.881 41.728 40.800 0.078 0.000 1.201 98 D HN 0.461 nan 8.370 nan 0.000 0.433 99 R N 0.260 120.809 120.500 0.081 0.000 2.836 99 R HA 0.855 5.195 4.340 0.000 0.000 0.269 99 R C 0.180 176.512 176.300 0.054 0.000 1.010 99 R CA -1.036 55.100 56.100 0.059 0.000 0.930 99 R CB 1.948 32.266 30.300 0.030 0.000 1.218 99 R HN 0.667 nan 8.270 nan 0.000 0.473 100 G N -0.627 108.156 108.800 -0.028 0.000 2.324 100 G HA2 0.139 4.099 3.960 0.000 0.000 0.293 100 G HA3 0.139 4.099 3.960 0.000 0.000 0.293 100 G C -0.463 174.395 174.900 -0.071 0.000 1.297 100 G CA -0.726 44.189 45.100 -0.309 0.000 0.853 100 G HN 0.344 nan 8.290 nan 0.000 0.535 101 W N 0.242 121.247 121.300 -0.493 0.000 2.280 101 W HA -0.155 4.505 4.660 0.000 0.000 0.332 101 W C 2.609 179.100 176.519 -0.046 0.000 1.300 101 W CA 2.411 59.645 57.345 -0.185 0.000 1.274 101 W CB -1.418 28.011 29.460 -0.052 0.000 1.141 101 W HN 0.922 nan 8.180 nan 0.000 0.474 102 G N 0.024 108.998 108.800 0.290 0.000 2.527 102 G HA2 -0.257 3.703 3.960 0.000 0.000 0.219 102 G HA3 -0.257 3.703 3.960 0.000 0.000 0.219 102 G C 0.769 175.733 174.900 0.107 0.000 1.117 102 G CA 1.136 46.343 45.100 0.178 0.000 0.759 102 G HN 0.611 nan 8.290 nan 0.000 0.556 103 N N -2.527 116.227 118.700 0.090 0.000 2.517 103 N HA 0.364 5.104 4.740 0.000 0.000 0.285 103 N C 1.052 176.580 175.510 0.030 0.000 1.528 103 N CA 0.117 53.199 53.050 0.054 0.000 0.892 103 N CB 0.695 39.215 38.487 0.056 0.000 1.356 103 N HN 0.176 nan 8.380 nan 0.000 0.495 104 G N -0.041 108.770 108.800 0.019 0.000 2.194 104 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 104 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 104 G C 0.041 174.926 174.900 -0.024 0.000 0.987 104 G CA 0.105 45.199 45.100 -0.009 0.000 0.635 104 G HN 0.479 nan 8.290 nan 0.000 0.520 105 c N 0.259 118.849 118.600 -0.017 0.000 2.397 105 c HA 0.736 5.306 4.570 0.000 0.000 0.343 105 c C 2.017 176.097 174.090 -0.018 0.000 1.188 105 c CA 0.334 56.645 56.329 -0.030 0.000 1.992 105 c CB 1.185 43.676 42.510 -0.032 0.000 2.358 105 c HN 0.663 nan 8.230 nan 0.000 0.518 106 G N 0.775 109.564 108.800 -0.019 0.000 2.572 106 G HA2 0.176 4.136 3.960 0.000 0.000 0.216 106 G HA3 0.176 4.136 3.960 0.000 0.000 0.216 106 G C 0.278 175.247 174.900 0.115 0.000 1.133 106 G CA 0.580 45.703 45.100 0.038 0.000 0.791 106 G HN 0.610 nan 8.290 nan 0.000 0.538 107 L N -0.300 120.903 121.223 -0.033 0.000 2.333 107 L HA 0.573 4.913 4.340 0.000 0.000 0.269 107 L C -0.967 175.754 176.870 -0.249 0.000 1.010 107 L CA -1.171 53.624 54.840 -0.076 0.000 0.818 107 L CB 2.151 44.219 42.059 0.014 0.000 1.306 107 L HN -0.104 nan 8.230 nan 0.000 0.430 108 F N 0.373 120.321 119.950 -0.005 0.000 2.404 108 F HA 0.774 5.301 4.527 0.000 0.000 0.339 108 F C 0.845 176.636 175.800 -0.014 0.000 1.105 108 F CA -0.075 57.904 58.000 -0.035 0.000 1.087 108 F CB 1.790 40.724 39.000 -0.111 0.000 1.143 108 F HN 0.536 nan 8.300 nan 0.000 0.491 109 G N 2.021 110.916 108.800 0.159 0.000 2.323 109 G HA2 0.226 4.186 3.960 0.000 0.000 0.291 109 G HA3 0.226 4.186 3.960 0.000 0.000 0.291 109 G C -1.923 173.020 174.900 0.072 0.000 1.278 109 G CA -1.147 44.012 45.100 0.098 0.000 0.860 109 G HN 0.214 nan 8.290 nan 0.000 0.504 110 K N 0.387 120.819 120.400 0.052 0.000 2.227 110 K HA 0.614 4.934 4.320 0.000 0.000 0.280 110 K C 0.200 176.823 176.600 0.038 0.000 1.041 110 K CA -0.145 56.169 56.287 0.044 0.000 0.905 110 K CB 1.380 33.902 32.500 0.037 0.000 1.068 110 K HN 0.875 nan 8.250 nan 0.000 0.470 111 G N 0.741 109.564 108.800 0.038 0.000 2.448 111 G HA2 0.524 4.484 3.960 0.000 0.000 0.324 111 G HA3 0.524 4.484 3.960 0.000 0.000 0.324 111 G C -0.207 174.715 174.900 0.036 0.000 1.203 111 G CA -0.760 44.359 45.100 0.033 0.000 0.954 111 G HN 0.507 nan 8.290 nan 0.000 0.480 112 G N -0.615 108.209 108.800 0.040 0.000 2.544 112 G HA2 0.474 4.434 3.960 0.000 0.000 0.242 112 G HA3 0.474 4.434 3.960 0.000 0.000 0.242 112 G C -0.578 174.350 174.900 0.047 0.000 1.247 112 G CA -0.205 44.929 45.100 0.057 0.000 0.840 112 G HN 0.806 nan 8.290 nan 0.000 0.578 113 I N 0.577 121.172 120.570 0.042 0.000 2.827 113 I HA 0.634 4.804 4.170 0.000 0.000 0.298 113 I C -1.326 174.740 176.117 -0.084 0.000 1.235 113 I CA -1.050 60.248 61.300 -0.004 0.000 1.021 113 I CB 2.393 40.396 38.000 0.004 0.000 1.259 113 I HN 0.486 nan 8.210 nan 0.000 0.427 114 V N 5.695 125.510 119.914 -0.164 0.000 2.760 114 V HA 0.692 4.812 4.120 0.000 0.000 0.309 114 V C -0.965 175.025 176.094 -0.173 0.000 1.077 114 V CA 0.118 62.190 62.300 -0.381 0.000 0.910 114 V CB 2.374 33.783 31.823 -0.690 0.000 1.008 114 V HN 0.853 nan 8.190 nan 0.000 0.424 115 T N 5.584 120.072 114.554 -0.110 0.000 2.861 115 T HA 0.629 4.979 4.350 0.000 0.000 0.287 115 T C -0.950 173.838 174.700 0.147 0.000 1.003 115 T CA -0.288 61.850 62.100 0.062 0.000 0.977 115 T CB 1.147 70.130 68.868 0.193 0.000 0.996 115 T HN 0.852 nan 8.240 nan 0.000 0.448 116 c N 2.403 121.098 118.600 0.158 0.000 2.712 116 c HA 0.988 5.558 4.570 0.000 0.000 0.308 116 c C -0.069 174.224 174.090 0.339 0.000 1.201 116 c CA -0.672 55.806 56.329 0.249 0.000 1.554 116 c CB 0.983 43.571 42.510 0.131 0.000 2.117 116 c HN 1.081 nan 8.230 nan 0.000 0.480 117 A N 2.785 125.852 122.820 0.411 0.000 2.515 117 A HA 0.797 5.117 4.320 0.000 0.000 0.298 117 A C -0.864 176.765 177.584 0.074 0.000 1.059 117 A CA -0.443 51.754 52.037 0.267 0.000 0.698 117 A CB 1.231 20.284 19.000 0.088 0.000 1.289 117 A HN 0.952 nan 8.150 nan 0.000 0.404 118 M N 2.309 121.686 119.600 -0.371 0.000 2.188 118 M HA 0.454 4.934 4.480 0.000 0.000 0.354 118 M C -1.372 174.777 176.300 -0.252 0.000 1.342 118 M CA -0.139 54.658 55.300 -0.839 0.000 1.117 118 M CB 0.040 32.054 32.600 -0.977 0.000 1.670 118 M HN 0.655 nan 8.290 nan 0.000 0.466 119 F N 5.008 124.786 119.950 -0.288 0.000 2.361 119 F HA 0.456 4.983 4.527 0.000 0.000 0.364 119 F C -0.976 174.759 175.800 -0.109 0.000 1.120 119 F CA -0.219 57.689 58.000 -0.153 0.000 1.102 119 F CB 0.915 39.866 39.000 -0.082 0.000 1.183 119 F HN 0.453 nan 8.300 nan 0.000 0.476 120 T N 6.227 120.561 114.554 -0.367 0.000 2.786 120 T HA 0.220 4.570 4.350 0.000 0.000 0.283 120 T C -0.760 173.673 174.700 -0.446 0.000 0.992 120 T CA -0.457 61.510 62.100 -0.222 0.000 0.954 120 T CB 0.746 69.523 68.868 -0.151 0.000 0.934 120 T HN 0.750 nan 8.240 nan 0.000 0.440 121 c N 3.762 122.207 118.600 -0.257 0.000 2.593 121 c HA 0.336 4.906 4.570 0.000 0.000 0.409 121 c C 1.454 175.445 174.090 -0.164 0.000 1.304 121 c CA -0.063 56.054 56.329 -0.353 0.000 2.007 121 c CB -0.613 41.686 42.510 -0.351 0.000 2.614 121 c HN 0.996 nan 8.230 nan 0.000 0.585 122 K N 1.838 122.124 120.400 -0.190 0.000 2.399 122 K HA 0.177 4.497 4.320 0.000 0.000 0.196 122 K C -0.135 176.434 176.600 -0.052 0.000 1.103 122 K CA 0.250 56.475 56.287 -0.103 0.000 0.986 122 K CB 0.402 32.826 32.500 -0.126 0.000 0.952 122 K HN 0.563 nan 8.250 nan 0.000 0.541 123 K N 1.455 121.816 120.400 -0.064 0.000 2.542 123 K HA 0.185 4.505 4.320 0.000 0.000 0.259 123 K C -2.081 174.522 176.600 0.006 0.000 0.932 123 K CA -0.633 55.649 56.287 -0.008 0.000 0.820 123 K CB 1.231 33.720 32.500 -0.018 0.000 1.345 123 K HN 0.076 nan 8.250 nan 0.000 0.432 124 N N 2.253 121.006 118.700 0.088 0.000 2.525 124 N HA 0.568 5.308 4.740 0.000 0.000 0.270 124 N C -1.303 174.327 175.510 0.200 0.000 1.321 124 N CA -1.043 52.098 53.050 0.152 0.000 0.797 124 N CB 1.316 39.966 38.487 0.272 0.000 1.529 124 N HN 0.544 nan 8.380 nan 0.000 0.491 125 M N -1.740 118.016 119.600 0.259 0.000 2.591 125 M HA 0.658 5.138 4.480 0.000 0.000 0.306 125 M C -1.357 175.156 176.300 0.354 0.000 1.190 125 M CA -0.575 54.897 55.300 0.286 0.000 0.889 125 M CB 2.545 35.312 32.600 0.277 0.000 1.728 125 M HN 0.453 nan 8.290 nan 0.000 0.458 126 E N 0.642 121.036 120.200 0.325 0.000 2.212 126 E HA 0.659 5.009 4.350 0.000 0.000 0.268 126 E C -0.749 176.042 176.600 0.320 0.000 0.902 126 E CA -1.030 55.560 56.400 0.318 0.000 0.779 126 E CB 2.519 32.347 29.700 0.214 0.000 1.172 126 E HN 0.950 nan 8.360 nan 0.000 0.409 127 G N 2.316 111.311 108.800 0.324 0.000 2.368 127 G HA2 0.444 4.404 3.960 0.000 0.000 0.320 127 G HA3 0.444 4.404 3.960 0.000 0.000 0.320 127 G C -0.642 174.204 174.900 -0.090 0.000 1.158 127 G CA -0.432 44.613 45.100 -0.092 0.000 0.912 127 G HN 0.240 nan 8.290 nan 0.000 0.456 128 K N 1.681 122.022 120.400 -0.098 0.000 2.328 128 K HA 0.515 4.835 4.320 0.000 0.000 0.246 128 K C -0.577 175.991 176.600 -0.053 0.000 0.955 128 K CA -0.851 55.413 56.287 -0.037 0.000 0.817 128 K CB 2.773 35.283 32.500 0.016 0.000 1.208 128 K HN 0.333 nan 8.250 nan 0.000 0.432 129 I N 2.481 123.045 120.570 -0.011 0.000 2.339 129 I HA 0.247 4.418 4.170 0.000 0.000 0.290 129 I C -0.439 175.717 176.117 0.065 0.000 0.994 129 I CA -1.038 60.273 61.300 0.018 0.000 1.191 129 I CB 1.487 39.498 38.000 0.018 0.000 1.343 129 I HN 0.165 nan 8.210 nan 0.000 0.458 130 V N 6.800 126.800 119.914 0.144 0.000 2.435 130 V HA 0.267 4.387 4.120 0.000 0.000 0.290 130 V C -0.064 176.138 176.094 0.181 0.000 1.030 130 V CA -0.655 61.761 62.300 0.194 0.000 0.881 130 V CB 1.765 33.798 31.823 0.350 0.000 0.983 130 V HN 0.753 nan 8.190 nan 0.000 0.445 131 Q N 4.766 124.565 119.800 -0.002 0.000 2.325 131 Q HA 0.431 4.771 4.340 0.000 0.000 0.262 131 Q C -2.368 173.471 176.000 -0.268 0.000 0.968 131 Q CA -1.935 53.810 55.803 -0.097 0.000 0.877 131 Q CB 1.787 30.499 28.738 -0.042 0.000 1.253 131 Q HN 0.317 nan 8.270 nan 0.000 0.448 132 P HA -0.284 nan 4.420 nan 0.000 0.220 132 P C 0.481 177.652 177.300 -0.215 0.000 1.155 132 P CA 1.702 64.512 63.100 -0.484 0.000 0.880 132 P CB 0.280 31.734 31.700 -0.409 0.000 0.790 133 E N -0.948 119.164 120.200 -0.145 0.000 2.086 133 E HA -0.162 4.188 4.350 0.000 0.000 0.200 133 E C 0.558 177.121 176.600 -0.062 0.000 1.012 133 E CA 1.131 57.483 56.400 -0.079 0.000 0.812 133 E CB -0.658 29.008 29.700 -0.058 0.000 0.743 133 E HN 0.316 nan 8.360 nan 0.000 0.453 134 N N 0.559 119.211 118.700 -0.079 0.000 3.112 134 N HA 0.229 4.969 4.740 0.000 0.000 0.270 134 N C -1.109 174.346 175.510 -0.091 0.000 1.385 134 N CA 0.025 53.036 53.050 -0.065 0.000 0.986 134 N CB 0.682 39.140 38.487 -0.049 0.000 1.261 134 N HN 0.037 nan 8.380 nan 0.000 0.495 135 L N 0.819 121.984 121.223 -0.098 0.000 2.406 135 L HA 0.321 4.661 4.340 0.000 0.000 0.270 135 L C 0.025 176.759 176.870 -0.227 0.000 0.982 135 L CA -0.469 54.249 54.840 -0.202 0.000 0.843 135 L CB 2.555 44.480 42.059 -0.223 0.000 1.225 135 L HN 0.187 nan 8.230 nan 0.000 0.412 136 E N 3.059 123.100 120.200 -0.265 0.000 2.227 136 E HA 0.345 4.695 4.350 0.000 0.000 0.282 136 E C -1.689 174.735 176.600 -0.294 0.000 1.015 136 E CA -0.486 55.822 56.400 -0.154 0.000 0.823 136 E CB 0.985 30.640 29.700 -0.076 0.000 1.081 136 E HN 0.342 nan 8.360 nan 0.000 0.396 137 Y N 1.811 122.106 120.300 -0.008 0.000 2.393 137 Y HA 0.286 4.836 4.550 0.000 0.000 0.341 137 Y C 0.089 175.988 175.900 -0.001 0.000 0.988 137 Y CA -0.821 57.276 58.100 -0.005 0.000 1.078 137 Y CB 2.289 40.734 38.460 -0.025 0.000 1.203 137 Y HN 0.312 nan 8.280 nan 0.000 0.453 138 T N 3.709 118.345 114.554 0.138 0.000 2.749 138 T HA 0.579 4.929 4.350 0.000 0.000 0.287 138 T C -0.671 174.079 174.700 0.082 0.000 0.970 138 T CA -0.551 61.602 62.100 0.089 0.000 0.980 138 T CB 0.616 69.519 68.868 0.059 0.000 0.924 138 T HN 0.322 nan 8.240 nan 0.000 0.456 139 V N 4.090 124.050 119.914 0.077 0.000 2.656 139 V HA 0.503 4.623 4.120 0.000 0.000 0.307 139 V C -0.320 175.816 176.094 0.070 0.000 1.051 139 V CA -0.794 61.552 62.300 0.077 0.000 0.893 139 V CB 2.253 34.138 31.823 0.102 0.000 0.999 139 V HN 0.667 nan 8.190 nan 0.000 0.426 140 V N 5.823 125.767 119.914 0.050 0.000 2.398 140 V HA 0.512 4.632 4.120 0.000 0.000 0.286 140 V C -0.532 175.531 176.094 -0.052 0.000 1.026 140 V CA -0.450 61.855 62.300 0.008 0.000 0.868 140 V CB 1.565 33.386 31.823 -0.003 0.000 0.982 140 V HN 0.662 nan 8.190 nan 0.000 0.443 141 I N 4.173 124.673 120.570 -0.117 0.000 2.330 141 I HA 0.500 4.670 4.170 0.000 0.000 0.289 141 I C 0.264 176.222 176.117 -0.265 0.000 1.001 141 I CA 0.189 61.279 61.300 -0.350 0.000 1.193 141 I CB 1.778 39.599 38.000 -0.298 0.000 1.345 141 I HN 0.558 nan 8.210 nan 0.000 0.461 142 T N 7.399 121.766 114.554 -0.311 0.000 2.847 142 T HA 0.513 4.863 4.350 0.000 0.000 0.291 142 T C -2.703 171.872 174.700 -0.208 0.000 0.998 142 T CA -1.419 60.572 62.100 -0.182 0.000 0.967 142 T CB 1.713 70.509 68.868 -0.120 0.000 0.954 142 T HN 0.229 nan 8.240 nan 0.000 0.441 143 P HA 0.261 nan 4.420 nan 0.000 0.282 143 P C -0.554 176.682 177.300 -0.106 0.000 1.259 143 P CA -0.676 62.275 63.100 -0.248 0.000 0.826 143 P CB 0.619 31.996 31.700 -0.539 0.000 1.064 144 H N 0.868 119.785 119.070 -0.255 0.000 3.224 144 H HA 0.073 4.629 4.556 0.000 0.000 0.265 144 H C 1.181 176.448 175.328 -0.102 0.000 1.461 144 H CA 0.084 56.036 56.048 -0.159 0.000 1.509 144 H CB 0.149 29.826 29.762 -0.142 0.000 1.686 144 H HN 0.451 nan 8.280 nan 0.000 0.514 145 S N 1.485 117.192 115.700 0.013 0.000 2.478 145 S HA 0.031 4.501 4.470 0.000 0.000 0.222 145 S C 1.900 176.536 174.600 0.060 0.000 1.008 145 S CA 0.391 58.660 58.200 0.116 0.000 0.928 145 S CB 0.426 63.730 63.200 0.173 0.000 0.781 145 S HN 0.784 nan 8.310 nan 0.000 0.518 146 G N 0.993 109.778 108.800 -0.025 0.000 2.179 146 G HA2 -0.266 3.694 3.960 0.000 0.000 0.260 146 G HA3 -0.266 3.694 3.960 0.000 0.000 0.260 146 G C -0.103 174.780 174.900 -0.028 0.000 0.977 146 G CA 0.271 45.341 45.100 -0.050 0.000 0.641 146 G HN 0.609 nan 8.290 nan 0.000 0.533 147 E N 0.949 121.156 120.200 0.012 0.000 2.529 147 E HA 0.032 4.382 4.350 0.000 0.000 0.259 147 E C 1.465 178.059 176.600 -0.009 0.000 0.966 147 E CA 0.591 57.024 56.400 0.055 0.000 0.937 147 E CB 0.307 30.115 29.700 0.179 0.000 0.923 147 E HN 0.571 nan 8.360 nan 0.000 0.468 148 E N 3.430 123.604 120.200 -0.044 0.000 2.172 148 E HA -0.297 4.053 4.350 0.000 0.000 0.213 148 E C 0.420 176.814 176.600 -0.344 0.000 1.051 148 E CA 1.931 58.200 56.400 -0.220 0.000 0.860 148 E CB -0.062 29.443 29.700 -0.326 0.000 0.755 148 E HN 0.594 nan 8.360 nan 0.000 0.462 149 H N -2.100 116.990 119.070 0.033 0.000 2.542 149 H HA 0.362 4.918 4.556 0.000 0.000 0.283 149 H C 0.958 176.130 175.328 -0.260 0.000 1.059 149 H CA 0.300 56.334 56.048 -0.024 0.000 1.162 149 H CB 0.979 30.794 29.762 0.089 0.000 1.539 149 H HN 0.214 nan 8.280 nan 0.000 0.543 150 A N 0.462 123.097 122.820 -0.309 0.000 2.072 150 A HA 0.066 4.386 4.320 0.000 0.000 0.216 150 A C 0.811 178.175 177.584 -0.368 0.000 1.156 150 A CA 0.015 51.669 52.037 -0.638 0.000 0.701 150 A CB -0.035 18.685 19.000 -0.467 0.000 0.816 150 A HN 0.137 nan 8.150 nan 0.000 0.458 151 V N 0.995 120.766 119.914 -0.239 0.000 2.475 151 V HA 0.348 4.468 4.120 0.000 0.000 0.292 151 V C 1.655 177.661 176.094 -0.147 0.000 1.003 151 V CA 1.015 63.200 62.300 -0.191 0.000 1.120 151 V CB -0.600 31.139 31.823 -0.140 0.000 0.937 151 V HN 1.030 nan 8.190 nan 0.000 0.476 152 G N 4.103 112.818 108.800 -0.141 0.000 2.187 152 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 152 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 152 G C 0.412 175.261 174.900 -0.086 0.000 1.000 152 G CA 0.438 45.482 45.100 -0.092 0.000 0.718 152 G HN 0.758 nan 8.290 nan 0.000 0.519 153 N N 1.191 119.812 118.700 -0.133 0.000 2.431 153 N HA 0.188 4.928 4.740 0.000 0.000 0.265 153 N C 1.137 176.616 175.510 -0.052 0.000 1.184 153 N CA 0.450 53.440 53.050 -0.100 0.000 0.943 153 N CB 0.676 39.047 38.487 -0.193 0.000 1.080 153 N HN 0.446 nan 8.380 nan 0.000 0.477 154 D N 1.688 122.078 120.400 -0.017 0.000 2.349 154 D HA -0.023 4.617 4.640 0.000 0.000 0.214 154 D C 0.887 177.198 176.300 0.018 0.000 1.063 154 D CA 0.135 54.134 54.000 -0.001 0.000 0.847 154 D CB -0.203 40.597 40.800 0.001 0.000 0.933 154 D HN 0.313 nan 8.370 nan 0.000 0.513 155 T N 0.191 114.764 114.554 0.032 0.000 2.822 155 T HA -0.014 4.336 4.350 0.000 0.000 0.270 155 T C 1.693 176.419 174.700 0.043 0.000 1.064 155 T CA 2.228 64.353 62.100 0.041 0.000 1.131 155 T CB -0.525 68.380 68.868 0.062 0.000 0.858 155 T HN 0.611 nan 8.240 nan 0.000 0.483 156 G N 0.747 109.579 108.800 0.053 0.000 2.205 156 G HA2 -0.243 3.717 3.960 0.000 0.000 0.261 156 G HA3 -0.243 3.717 3.960 0.000 0.000 0.261 156 G C 0.632 175.559 174.900 0.046 0.000 0.980 156 G CA 0.292 45.416 45.100 0.042 0.000 0.632 156 G HN 0.419 nan 8.290 nan 0.000 0.533 157 K N 0.232 120.667 120.400 0.059 0.000 3.041 157 K HA 0.417 4.737 4.320 0.000 0.000 0.243 157 K C 0.686 177.245 176.600 -0.068 0.000 1.167 157 K CA 0.057 56.344 56.287 -0.000 0.000 1.235 157 K CB 0.003 32.488 32.500 -0.025 0.000 1.205 157 K HN 0.667 nan 8.250 nan 0.000 0.448 158 H N -2.419 116.643 119.070 -0.012 0.000 3.838 158 H HA 0.184 4.740 4.556 0.000 0.000 0.255 158 H C 0.833 176.146 175.328 -0.025 0.000 1.074 158 H CA 0.232 56.273 56.048 -0.011 0.000 1.143 158 H CB 1.175 30.925 29.762 -0.020 0.000 1.479 158 H HN 0.282 nan 8.280 nan 0.000 0.644 159 G N 0.009 108.855 108.800 0.076 0.000 2.552 159 G HA2 0.448 4.408 3.960 0.000 0.000 0.318 159 G HA3 0.448 4.408 3.960 0.000 0.000 0.318 159 G C -1.007 173.893 174.900 0.000 0.000 1.240 159 G CA -0.623 44.483 45.100 0.009 0.000 1.002 159 G HN 0.032 nan 8.290 nan 0.000 0.493 160 K N 0.359 120.750 120.400 -0.016 0.000 2.450 160 K HA 0.342 4.662 4.320 0.000 0.000 0.257 160 K C -0.332 176.272 176.600 0.007 0.000 0.953 160 K CA -0.349 55.937 56.287 -0.001 0.000 0.844 160 K CB 1.046 33.548 32.500 0.003 0.000 1.103 160 K HN 0.456 nan 8.250 nan 0.000 0.429 161 E N 2.463 122.672 120.200 0.015 0.000 2.313 161 E HA 0.281 4.631 4.350 0.000 0.000 0.276 161 E C -0.587 176.034 176.600 0.034 0.000 1.031 161 E CA -0.754 55.662 56.400 0.026 0.000 0.857 161 E CB 1.426 31.141 29.700 0.024 0.000 1.040 161 E HN 0.490 nan 8.360 nan 0.000 0.408 162 V N 0.169 120.111 119.914 0.047 0.000 2.789 162 V HA 0.512 4.632 4.120 0.000 0.000 0.311 162 V C -0.991 175.136 176.094 0.055 0.000 1.073 162 V CA -1.111 61.219 62.300 0.050 0.000 0.921 162 V CB 2.001 33.862 31.823 0.063 0.000 1.009 162 V HN 0.415 nan 8.190 nan 0.000 0.426 163 K N 4.885 125.314 120.400 0.049 0.000 2.159 163 K HA 0.708 5.028 4.320 0.000 0.000 0.266 163 K C -0.957 175.680 176.600 0.062 0.000 0.975 163 K CA -0.328 55.992 56.287 0.055 0.000 0.865 163 K CB 2.230 34.752 32.500 0.037 0.000 1.087 163 K HN 0.823 nan 8.250 nan 0.000 0.446 164 I N 1.182 121.808 120.570 0.093 0.000 2.545 164 I HA 0.244 4.414 4.170 0.000 0.000 0.292 164 I C -0.405 175.790 176.117 0.129 0.000 1.040 164 I CA -0.660 60.694 61.300 0.091 0.000 1.068 164 I CB 2.403 40.444 38.000 0.068 0.000 1.251 164 I HN 0.361 nan 8.210 nan 0.000 0.424 165 T N 5.897 120.499 114.554 0.080 0.000 2.934 165 T HA 0.233 4.583 4.350 0.000 0.000 0.328 165 T C -1.952 172.778 174.700 0.049 0.000 1.068 165 T CA -1.159 60.987 62.100 0.077 0.000 1.018 165 T CB 1.585 70.474 68.868 0.036 0.000 1.009 165 T HN 0.304 nan 8.240 nan 0.000 0.471 166 P HA -0.261 nan 4.420 nan 0.000 0.227 166 P C 0.793 178.088 177.300 -0.009 0.000 1.106 166 P CA 1.361 64.468 63.100 0.012 0.000 0.998 166 P CB 0.234 31.953 31.700 0.032 0.000 0.769 167 Q N -1.003 118.793 119.800 -0.007 0.000 2.824 167 Q HA 0.212 4.552 4.340 0.000 0.000 0.371 167 Q C -0.333 175.662 176.000 -0.009 0.000 1.071 167 Q CA 0.102 55.897 55.803 -0.014 0.000 1.064 167 Q CB -0.307 28.419 28.738 -0.020 0.000 1.332 167 Q HN 0.193 nan 8.270 nan 0.000 0.445 168 S N -1.143 114.554 115.700 -0.005 0.000 2.941 168 S HA 0.280 4.750 4.470 0.000 0.000 0.248 168 S C 0.109 174.707 174.600 -0.003 0.000 0.962 168 S CA 0.301 58.499 58.200 -0.002 0.000 1.092 168 S CB -0.332 62.870 63.200 0.004 0.000 1.113 168 S HN 0.530 nan 8.310 nan 0.000 0.512 169 S N 0.775 116.470 115.700 -0.008 0.000 3.569 169 S HA -0.198 4.272 4.470 0.000 0.000 0.635 169 S C -0.161 174.434 174.600 -0.009 0.000 2.396 169 S CA 0.141 58.335 58.200 -0.010 0.000 2.612 169 S CB -2.039 61.156 63.200 -0.008 0.000 0.331 169 S HN 0.829 nan 8.310 nan 0.000 1.764 170 I N 2.127 122.692 120.570 -0.008 0.000 2.720 170 I HA 0.487 4.657 4.170 0.000 0.000 0.287 170 I C 1.006 177.124 176.117 0.002 0.000 1.090 170 I CA 0.580 61.877 61.300 -0.006 0.000 1.384 170 I CB 0.882 38.879 38.000 -0.006 0.000 1.420 170 I HN 0.716 nan 8.210 nan 0.000 0.575 171 T N 4.417 118.975 114.554 0.006 0.000 2.824 171 T HA 0.391 4.741 4.350 0.000 0.000 0.282 171 T C -0.494 174.220 174.700 0.023 0.000 0.993 171 T CA -0.795 61.314 62.100 0.015 0.000 0.967 171 T CB 0.996 69.876 68.868 0.020 0.000 0.960 171 T HN 0.418 nan 8.240 nan 0.000 0.441 172 E N 1.521 121.736 120.200 0.025 0.000 2.175 172 E HA 0.609 4.959 4.350 0.000 0.000 0.278 172 E C -0.788 175.835 176.600 0.038 0.000 0.969 172 E CA -0.822 55.596 56.400 0.030 0.000 0.796 172 E CB 1.935 31.650 29.700 0.024 0.000 1.104 172 E HN 0.682 nan 8.360 nan 0.000 0.395 173 A N 3.264 126.113 122.820 0.048 0.000 2.330 173 A HA 0.257 4.577 4.320 0.000 0.000 0.313 173 A C -0.461 177.153 177.584 0.050 0.000 1.124 173 A CA -0.662 51.407 52.037 0.053 0.000 0.774 173 A CB 0.987 20.031 19.000 0.073 0.000 1.198 173 A HN 0.664 nan 8.150 nan 0.000 0.465 174 E N 3.777 124.002 120.200 0.043 0.000 2.046 174 E HA 0.422 4.772 4.350 0.000 0.000 0.279 174 E C -1.303 175.329 176.600 0.052 0.000 0.989 174 E CA -0.378 56.048 56.400 0.044 0.000 0.798 174 E CB 0.455 30.174 29.700 0.032 0.000 1.086 174 E HN 0.663 nan 8.360 nan 0.000 0.399 175 L N 5.024 126.292 121.223 0.075 0.000 2.302 175 L HA 0.208 4.548 4.340 0.000 0.000 0.285 175 L C 0.266 177.223 176.870 0.145 0.000 1.090 175 L CA -0.672 54.234 54.840 0.110 0.000 0.866 175 L CB 0.684 42.818 42.059 0.125 0.000 1.244 175 L HN 0.516 nan 8.230 nan 0.000 0.435 176 T N 2.915 117.525 114.554 0.094 0.000 2.591 176 T HA 0.005 4.355 4.350 0.000 0.000 0.245 176 T C 1.328 176.033 174.700 0.009 0.000 1.031 176 T CA 1.398 63.528 62.100 0.048 0.000 1.187 176 T CB 0.248 69.135 68.868 0.031 0.000 1.014 176 T HN 1.067 nan 8.240 nan 0.000 0.488 177 G N 2.779 111.533 108.800 -0.076 0.000 2.234 177 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 177 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 177 G C 0.558 175.221 174.900 -0.396 0.000 0.987 177 G CA 0.450 45.400 45.100 -0.250 0.000 0.625 177 G HN 0.763 nan 8.290 nan 0.000 0.532 178 Y N 0.626 120.921 120.300 -0.008 0.000 2.442 178 Y HA 0.458 5.008 4.550 0.000 0.000 0.250 178 Y C 1.924 177.819 175.900 -0.007 0.000 1.113 178 Y CA 1.046 59.139 58.100 -0.011 0.000 1.273 178 Y CB 0.905 39.360 38.460 -0.010 0.000 1.138 178 Y HN 1.082 nan 8.280 nan 0.000 0.522 179 G N -0.236 108.627 108.800 0.105 0.000 2.460 179 G HA2 -0.053 3.907 3.960 0.000 0.000 0.207 179 G HA3 -0.053 3.907 3.960 0.000 0.000 0.207 179 G C -0.640 174.304 174.900 0.073 0.000 1.170 179 G CA -0.372 44.769 45.100 0.069 0.000 1.151 179 G HN -0.014 nan 8.290 nan 0.000 0.575 180 T N -0.527 114.066 114.554 0.064 0.000 2.993 180 T HA 0.625 4.975 4.350 0.000 0.000 0.312 180 T C -0.964 173.772 174.700 0.061 0.000 1.115 180 T CA 0.269 62.404 62.100 0.059 0.000 1.027 180 T CB 2.234 71.128 68.868 0.043 0.000 1.116 180 T HN 1.323 nan 8.240 nan 0.000 0.464 181 V N 2.066 122.022 119.914 0.069 0.000 2.881 181 V HA 0.833 4.953 4.120 0.000 0.000 0.316 181 V C -0.410 175.725 176.094 0.069 0.000 1.070 181 V CA -0.143 62.205 62.300 0.079 0.000 0.976 181 V CB 2.344 34.236 31.823 0.115 0.000 1.038 181 V HN 0.953 nan 8.190 nan 0.000 0.446 182 T N 5.936 120.527 114.554 0.062 0.000 2.848 182 T HA 0.606 4.956 4.350 0.000 0.000 0.285 182 T C -0.757 173.960 174.700 0.029 0.000 0.995 182 T CA -0.336 61.789 62.100 0.043 0.000 0.970 182 T CB 1.054 69.941 68.868 0.032 0.000 0.976 182 T HN 0.580 nan 8.240 nan 0.000 0.441 183 M N 2.914 122.522 119.600 0.014 0.000 2.253 183 M HA 0.443 4.923 4.480 0.000 0.000 0.314 183 M C -0.336 175.950 176.300 -0.023 0.000 1.019 183 M CA -0.641 54.647 55.300 -0.020 0.000 0.932 183 M CB 2.297 34.877 32.600 -0.032 0.000 1.606 183 M HN 0.477 nan 8.290 nan 0.000 0.430 184 E N 3.025 123.206 120.200 -0.032 0.000 2.255 184 E HA 0.392 4.742 4.350 0.000 0.000 0.245 184 E C -1.595 174.975 176.600 -0.050 0.000 0.909 184 E CA -0.525 55.857 56.400 -0.031 0.000 0.747 184 E CB 0.946 30.634 29.700 -0.019 0.000 1.215 184 E HN 0.781 nan 8.360 nan 0.000 0.424 185 c N 2.359 120.919 118.600 -0.067 0.000 2.365 185 c HA 0.535 5.105 4.570 0.000 0.000 0.351 185 c C 0.437 174.473 174.090 -0.091 0.000 1.240 185 c CA -0.729 55.539 56.329 -0.103 0.000 2.062 185 c CB 0.976 43.394 42.510 -0.154 0.000 2.387 185 c HN 0.643 nan 8.230 nan 0.000 0.537 186 S N 2.211 117.851 115.700 -0.099 0.000 2.474 186 S HA 0.411 4.881 4.470 0.000 0.000 0.321 186 S C -1.660 172.885 174.600 -0.092 0.000 1.080 186 S CA -1.007 57.148 58.200 -0.075 0.000 1.106 186 S CB 0.945 64.117 63.200 -0.046 0.000 0.984 186 S HN 0.569 nan 8.310 nan 0.000 0.464 187 P HA 0.014 nan 4.420 nan 0.000 0.213 187 P C -0.266 177.007 177.300 -0.045 0.000 1.170 187 P CA 0.621 63.680 63.100 -0.069 0.000 0.893 187 P CB 0.037 31.697 31.700 -0.066 0.000 0.784 188 R N 1.988 122.467 120.500 -0.035 0.000 4.082 188 R HA -0.062 4.278 4.340 0.000 0.000 0.210 188 R C 0.775 177.092 176.300 0.027 0.000 0.488 188 R CA 1.573 57.670 56.100 -0.005 0.000 0.946 188 R CB -2.398 27.901 30.300 -0.003 0.000 0.976 188 R HN 0.584 nan 8.270 nan 0.000 0.301 189 T N -1.524 113.070 114.554 0.066 0.000 0.541 189 T HA -0.113 4.237 4.350 0.000 0.000 0.774 189 T C 0.834 175.595 174.700 0.102 0.000 0.992 189 T CA 1.232 63.396 62.100 0.105 0.000 4.077 189 T CB -1.078 67.835 68.868 0.074 0.000 2.303 189 T HN 1.104 nan 8.240 nan 0.000 0.398 190 G N 0.076 108.930 108.800 0.090 0.000 3.819 190 G HA2 0.449 4.409 3.960 0.000 0.000 0.210 190 G HA3 0.449 4.409 3.960 0.000 0.000 0.210 190 G C -0.557 174.374 174.900 0.053 0.000 1.018 190 G CA 0.243 45.366 45.100 0.037 0.000 0.882 190 G HN 1.837 nan 8.290 nan 0.000 0.377 191 L N 0.731 122.009 121.223 0.092 0.000 2.775 191 L HA 0.729 5.069 4.340 0.000 0.000 0.263 191 L C -2.045 174.884 176.870 0.098 0.000 1.017 191 L CA -0.704 54.152 54.840 0.027 0.000 0.891 191 L CB 1.944 43.949 42.059 -0.090 0.000 1.482 191 L HN 0.186 nan 8.230 nan 0.000 0.410 192 D N 0.771 121.193 120.400 0.037 0.000 2.339 192 D HA 0.256 4.896 4.640 0.000 0.000 0.241 192 D C 0.254 176.602 176.300 0.079 0.000 1.183 192 D CA 0.109 54.178 54.000 0.114 0.000 0.859 192 D CB 0.337 41.173 40.800 0.059 0.000 1.067 192 D HN 0.328 nan 8.370 nan 0.000 0.484 193 F N 2.642 122.583 119.950 -0.015 0.000 2.805 193 F HA 0.120 4.647 4.527 0.000 0.000 0.301 193 F C 1.459 177.248 175.800 -0.018 0.000 1.196 193 F CA 0.092 58.080 58.000 -0.020 0.000 1.439 193 F CB -0.517 38.475 39.000 -0.014 0.000 1.117 193 F HN 0.405 nan 8.300 nan 0.000 0.581 194 N N -0.240 118.534 118.700 0.124 0.000 2.349 194 N HA -0.048 4.692 4.740 0.000 0.000 0.180 194 N C 1.368 176.900 175.510 0.038 0.000 1.024 194 N CA 0.724 53.820 53.050 0.076 0.000 0.869 194 N CB 0.019 38.546 38.487 0.067 0.000 1.022 194 N HN -0.030 nan 8.380 nan 0.000 0.433 195 E N -0.144 120.066 120.200 0.017 0.000 2.444 195 E HA 0.135 4.485 4.350 0.000 0.000 0.191 195 E C -0.272 176.299 176.600 -0.048 0.000 1.041 195 E CA 0.236 56.644 56.400 0.013 0.000 0.883 195 E CB 0.279 30.001 29.700 0.038 0.000 1.024 195 E HN 0.291 nan 8.360 nan 0.000 0.470 196 M N 0.425 119.964 119.600 -0.101 0.000 2.602 196 M HA 0.426 4.906 4.480 0.000 0.000 0.312 196 M C -0.274 175.942 176.300 -0.141 0.000 1.181 196 M CA -1.104 54.088 55.300 -0.181 0.000 0.910 196 M CB 2.159 34.569 32.600 -0.315 0.000 1.723 196 M HN -0.371 nan 8.290 nan 0.000 0.459 197 V N 2.670 122.494 119.914 -0.150 0.000 2.656 197 V HA 0.482 4.602 4.120 0.000 0.000 0.307 197 V C -0.847 175.160 176.094 -0.145 0.000 1.051 197 V CA -0.955 61.222 62.300 -0.206 0.000 0.893 197 V CB 2.375 33.926 31.823 -0.453 0.000 0.999 197 V HN 0.749 nan 8.190 nan 0.000 0.426 198 L N 5.422 126.581 121.223 -0.107 0.000 2.261 198 L HA 0.582 4.922 4.340 0.000 0.000 0.289 198 L C -0.683 176.200 176.870 0.023 0.000 1.059 198 L CA 0.062 54.894 54.840 -0.013 0.000 0.816 198 L CB 0.844 42.912 42.059 0.014 0.000 1.191 198 L HN 0.642 nan 8.230 nan 0.000 0.431 199 L N 5.233 126.542 121.223 0.143 0.000 2.289 199 L HA 0.511 4.851 4.340 0.000 0.000 0.285 199 L C -0.608 176.470 176.870 0.347 0.000 1.049 199 L CA 0.248 55.242 54.840 0.257 0.000 0.804 199 L CB 1.300 43.576 42.059 0.362 0.000 1.195 199 L HN 0.722 nan 8.230 nan 0.000 0.428 200 Q N 5.699 125.679 119.800 0.300 0.000 2.330 200 Q HA 0.568 4.908 4.340 0.000 0.000 0.269 200 Q C -1.240 174.943 176.000 0.305 0.000 1.022 200 Q CA -0.275 55.693 55.803 0.275 0.000 0.796 200 Q CB 2.285 31.126 28.738 0.170 0.000 1.271 200 Q HN 0.652 nan 8.270 nan 0.000 0.450 201 M N 3.581 123.392 119.600 0.352 0.000 1.987 201 M HA 0.293 4.773 4.480 0.000 0.000 0.298 201 M C -0.546 175.902 176.300 0.248 0.000 0.892 201 M CA -0.418 55.076 55.300 0.324 0.000 0.885 201 M CB 0.892 33.755 32.600 0.438 0.000 1.469 201 M HN 0.569 nan 8.290 nan 0.000 0.389 202 K N 0.296 120.801 120.400 0.174 0.000 1.941 202 K HA -0.206 4.114 4.320 0.000 0.000 0.187 202 K C 0.032 176.683 176.600 0.085 0.000 1.490 202 K CA 1.614 57.973 56.287 0.120 0.000 0.446 202 K CB -0.778 31.795 32.500 0.120 0.000 0.688 202 K HN 0.673 nan 8.250 nan 0.000 0.803 203 D N 2.235 122.666 120.400 0.051 0.000 2.363 203 D HA 0.008 4.648 4.640 0.000 0.000 0.226 203 D C 0.257 176.522 176.300 -0.058 0.000 1.020 203 D CA 0.862 54.862 54.000 0.001 0.000 0.892 203 D CB 0.117 40.912 40.800 -0.009 0.000 0.900 203 D HN 0.175 nan 8.370 nan 0.000 0.531 204 K N 0.401 120.774 120.400 -0.045 0.000 2.098 204 K HA 0.626 4.946 4.320 0.000 0.000 0.261 204 K C -0.399 176.042 176.600 -0.264 0.000 0.987 204 K CA -0.456 55.681 56.287 -0.250 0.000 0.916 204 K CB 2.000 34.396 32.500 -0.174 0.000 1.039 204 K HN -0.134 nan 8.250 nan 0.000 0.455 205 A N 2.320 124.733 122.820 -0.677 0.000 2.555 205 A HA 0.522 4.842 4.320 0.000 0.000 0.297 205 A C -1.864 175.474 177.584 -0.410 0.000 1.060 205 A CA -0.855 51.014 52.037 -0.281 0.000 0.710 205 A CB 0.919 19.854 19.000 -0.109 0.000 1.282 205 A HN 0.685 nan 8.150 nan 0.000 0.399 206 W N 0.818 122.139 121.300 0.035 0.000 3.017 206 W HA 0.658 5.318 4.660 -0.000 0.000 0.341 206 W C -1.296 175.219 176.519 -0.006 0.000 1.180 206 W CA -0.833 56.522 57.345 0.018 0.000 1.097 206 W CB 1.945 31.420 29.460 0.025 0.000 1.468 206 W HN 0.623 nan 8.180 nan 0.000 0.584 207 L N 2.467 123.823 121.223 0.222 0.000 2.325 207 L HA 0.572 4.912 4.340 0.000 0.000 0.281 207 L C -0.327 176.554 176.870 0.018 0.000 1.004 207 L CA -0.616 54.250 54.840 0.044 0.000 0.823 207 L CB 1.002 43.026 42.059 -0.058 0.000 1.236 207 L HN 0.228 nan 8.230 nan 0.000 0.415 208 V N 0.655 120.571 119.914 0.003 0.000 3.102 208 V HA 0.612 4.732 4.120 0.000 0.000 0.312 208 V C -0.448 175.653 176.094 0.013 0.000 1.135 208 V CA -0.961 61.351 62.300 0.019 0.000 1.022 208 V CB 1.612 33.545 31.823 0.184 0.000 1.056 208 V HN 0.732 nan 8.190 nan 0.000 0.436 209 H N 1.319 120.432 119.070 0.072 0.000 2.886 209 H HA 0.366 4.922 4.556 0.000 0.000 0.329 209 H C 1.282 176.747 175.328 0.229 0.000 1.044 209 H CA 0.916 57.033 56.048 0.116 0.000 1.456 209 H CB 0.681 30.504 29.762 0.103 0.000 1.464 209 H HN 0.770 nan 8.280 nan 0.000 0.573 210 R N 1.869 122.507 120.500 0.230 0.000 2.112 210 R HA -0.259 4.081 4.340 0.000 0.000 0.242 210 R C 1.710 178.191 176.300 0.302 0.000 1.137 210 R CA 1.704 57.939 56.100 0.224 0.000 0.944 210 R CB 0.043 30.420 30.300 0.130 0.000 0.857 210 R HN 0.683 nan 8.270 nan 0.000 0.435 211 Q N -0.247 119.705 119.800 0.253 0.000 2.014 211 Q HA -0.252 4.088 4.340 0.000 0.000 0.207 211 Q C 1.737 177.869 176.000 0.220 0.000 0.993 211 Q CA 2.173 58.093 55.803 0.195 0.000 0.850 211 Q CB -0.675 28.156 28.738 0.154 0.000 0.916 211 Q HN 0.527 nan 8.270 nan 0.000 0.417 212 W N 0.630 121.997 121.300 0.111 0.000 2.318 212 W HA -0.298 4.362 4.660 -0.000 0.000 0.313 212 W C 2.137 178.718 176.519 0.104 0.000 1.221 212 W CA 2.164 59.555 57.345 0.076 0.000 1.266 212 W CB -0.859 28.648 29.460 0.079 0.000 1.150 212 W HN 0.202 nan 8.180 nan 0.000 0.496 213 F N 0.678 120.729 119.950 0.168 0.000 2.095 213 F HA -0.218 4.309 4.527 0.000 0.000 0.298 213 F C 2.054 177.823 175.800 -0.052 0.000 1.104 213 F CA 2.309 60.307 58.000 -0.004 0.000 1.232 213 F CB -0.778 38.343 39.000 0.202 0.000 0.987 213 F HN -0.161 nan 8.300 nan 0.000 0.475 214 L N -0.143 121.108 121.223 0.045 0.000 2.275 214 L HA -0.150 4.190 4.340 0.000 0.000 0.215 214 L C 1.221 177.953 176.870 -0.230 0.000 1.119 214 L CA 0.915 55.667 54.840 -0.147 0.000 0.790 214 L CB -0.623 41.423 42.059 -0.022 0.000 0.919 214 L HN 0.102 nan 8.230 nan 0.000 0.443 215 D N 0.002 120.261 120.400 -0.235 0.000 2.339 215 D HA 0.135 4.775 4.640 0.000 0.000 0.217 215 D C 0.735 176.814 176.300 -0.369 0.000 1.050 215 D CA 0.151 54.002 54.000 -0.247 0.000 0.856 215 D CB 0.220 40.912 40.800 -0.179 0.000 0.922 215 D HN 0.229 nan 8.370 nan 0.000 0.518 216 L N 3.265 124.148 121.223 -0.567 0.000 2.584 216 L HA 0.055 4.395 4.340 0.000 0.000 0.272 216 L C -1.558 175.033 176.870 -0.466 0.000 1.195 216 L CA -0.882 53.524 54.840 -0.723 0.000 0.920 216 L CB 0.033 41.363 42.059 -1.216 0.000 1.173 216 L HN -0.221 nan 8.230 nan 0.000 0.489 217 P HA 0.176 nan 4.420 nan 0.000 0.231 217 P C -0.697 176.531 177.300 -0.120 0.000 1.756 217 P CA 0.318 63.327 63.100 -0.153 0.000 0.990 217 P CB 0.055 31.680 31.700 -0.124 0.000 1.973 218 L N 1.588 122.762 121.223 -0.081 0.000 2.327 218 L HA 0.587 4.927 4.340 0.000 0.000 0.258 218 L C -2.579 174.494 176.870 0.338 0.000 1.024 218 L CA -3.135 51.722 54.840 0.028 0.000 0.825 218 L CB 2.520 44.481 42.059 -0.164 0.000 1.386 218 L HN -0.161 nan 8.230 nan 0.000 0.417 219 P HA 0.114 nan 4.420 nan 0.000 0.275 219 P C -1.412 176.256 177.300 0.614 0.000 1.227 219 P CA -0.152 63.127 63.100 0.298 0.000 0.781 219 P CB 0.468 32.187 31.700 0.032 0.000 0.906 220 W N 2.738 124.255 121.300 0.363 0.000 3.038 220 W HA 0.721 5.381 4.660 -0.000 0.000 0.347 220 W C -2.462 174.142 176.519 0.141 0.000 1.219 220 W CA -1.049 56.465 57.345 0.281 0.000 1.142 220 W CB 0.605 29.927 29.460 -0.231 0.000 1.484 220 W HN 0.095 nan 8.180 nan 0.000 0.586 221 L N 1.351 122.691 121.223 0.194 0.000 2.422 221 L HA 0.412 4.753 4.340 0.000 0.000 0.264 221 L C -2.380 174.582 176.870 0.155 0.000 0.984 221 L CA -2.162 52.580 54.840 -0.163 0.000 0.819 221 L CB 2.826 44.563 42.059 -0.536 0.000 1.330 221 L HN -0.033 nan 8.230 nan 0.000 0.410 222 P HA 0.056 nan 4.420 nan 0.000 0.269 222 P C 0.669 178.020 177.300 0.084 0.000 1.215 222 P CA -0.085 63.134 63.100 0.199 0.000 0.780 222 P CB 0.828 32.603 31.700 0.125 0.000 0.898 223 G N 2.213 111.066 108.800 0.089 0.000 2.513 223 G HA2 -0.360 3.600 3.960 0.000 0.000 0.219 223 G HA3 -0.360 3.600 3.960 0.000 0.000 0.219 223 G C 1.490 176.409 174.900 0.033 0.000 1.160 223 G CA 1.043 46.180 45.100 0.062 0.000 0.767 223 G HN 0.579 nan 8.290 nan 0.000 0.571 224 A N 0.097 122.931 122.820 0.023 0.000 2.070 224 A HA 0.023 4.343 4.320 0.000 0.000 0.220 224 A C 1.342 178.915 177.584 -0.018 0.000 1.159 224 A CA 0.893 52.934 52.037 0.005 0.000 0.656 224 A CB -0.417 18.586 19.000 0.006 0.000 0.800 224 A HN 0.452 nan 8.150 nan 0.000 0.453 225 D N -0.863 119.512 120.400 -0.041 0.000 2.548 225 D HA 0.006 4.646 4.640 0.000 0.000 0.231 225 D C 0.525 176.781 176.300 -0.073 0.000 1.142 225 D CA 1.069 55.017 54.000 -0.087 0.000 0.866 225 D CB 0.794 41.494 40.800 -0.167 0.000 1.190 225 D HN 0.196 nan 8.370 nan 0.000 0.469 226 T N 3.230 117.739 114.554 -0.075 0.000 3.098 226 T HA -0.040 4.310 4.350 0.000 0.000 0.246 226 T C 1.813 176.477 174.700 -0.060 0.000 0.983 226 T CA 0.027 62.096 62.100 -0.050 0.000 1.094 226 T CB 0.145 68.994 68.868 -0.031 0.000 1.035 226 T HN 0.416 nan 8.240 nan 0.000 0.456 227 Q N 0.789 120.542 119.800 -0.077 0.000 2.096 227 Q HA -0.073 4.267 4.340 0.000 0.000 0.208 227 Q C 1.485 177.434 176.000 -0.084 0.000 0.993 227 Q CA 1.413 57.173 55.803 -0.071 0.000 0.862 227 Q CB -0.371 28.318 28.738 -0.082 0.000 0.915 227 Q HN 0.651 nan 8.270 nan 0.000 0.416 228 G N 0.396 109.086 108.800 -0.185 0.000 2.246 228 G HA2 -0.284 3.676 3.960 0.000 0.000 0.273 228 G HA3 -0.284 3.676 3.960 0.000 0.000 0.273 228 G C 0.507 175.302 174.900 -0.174 0.000 1.055 228 G CA 0.675 45.632 45.100 -0.238 0.000 0.851 228 G HN 0.510 nan 8.290 nan 0.000 0.500 229 S N -2.330 113.206 115.700 -0.274 0.000 2.617 229 S HA 0.156 4.626 4.470 0.000 0.000 0.278 229 S C 0.512 175.052 174.600 -0.100 0.000 1.082 229 S CA 0.438 58.621 58.200 -0.029 0.000 1.228 229 S CB 0.221 63.459 63.200 0.064 0.000 1.130 229 S HN 0.158 nan 8.310 nan 0.000 0.621 230 N N 2.236 120.750 118.700 -0.311 0.000 3.209 230 N HA 0.351 5.091 4.740 0.000 0.000 0.309 230 N C -1.359 173.953 175.510 -0.331 0.000 1.384 230 N CA -0.390 52.528 53.050 -0.220 0.000 1.173 230 N CB -0.429 37.948 38.487 -0.184 0.000 1.460 230 N HN 0.485 nan 8.380 nan 0.000 0.534 231 W N 0.768 121.958 121.300 -0.183 0.000 2.257 231 W HA 0.144 4.804 4.660 0.000 0.000 0.337 231 W C 0.725 176.983 176.519 -0.434 0.000 1.321 231 W CA -0.339 56.828 57.345 -0.296 0.000 1.267 231 W CB 0.189 29.469 29.460 -0.300 0.000 1.187 231 W HN 0.081 nan 8.180 nan 0.000 0.565 232 I N 3.147 123.459 120.570 -0.429 0.000 2.440 232 I HA 0.024 4.194 4.170 0.000 0.000 0.294 232 I C 0.553 176.426 176.117 -0.406 0.000 0.995 232 I CA -0.525 60.411 61.300 -0.606 0.000 1.306 232 I CB 0.908 38.139 38.000 -1.281 0.000 1.407 232 I HN 0.535 nan 8.210 nan 0.000 0.501 233 Q N 3.538 123.210 119.800 -0.212 0.000 2.478 233 Q HA -0.207 4.133 4.340 0.000 0.000 0.286 233 Q C 0.792 176.741 176.000 -0.086 0.000 1.299 233 Q CA 0.341 56.108 55.803 -0.059 0.000 0.826 233 Q CB -1.022 27.782 28.738 0.110 0.000 1.199 233 Q HN 0.658 nan 8.270 nan 0.000 0.451 234 K N 0.768 121.033 120.400 -0.224 0.000 2.152 234 K HA -0.193 4.127 4.320 0.000 0.000 0.206 234 K C 1.547 178.075 176.600 -0.121 0.000 1.048 234 K CA 1.516 57.548 56.287 -0.425 0.000 0.933 234 K CB -0.010 32.072 32.500 -0.696 0.000 0.721 234 K HN 0.431 nan 8.250 nan 0.000 0.447 235 E N 0.566 120.758 120.200 -0.013 0.000 2.333 235 E HA -0.198 4.152 4.350 0.000 0.000 0.200 235 E C 1.638 178.281 176.600 0.071 0.000 1.010 235 E CA 1.696 58.147 56.400 0.085 0.000 0.841 235 E CB -0.917 28.840 29.700 0.094 0.000 0.757 235 E HN 0.469 nan 8.360 nan 0.000 0.508 236 T N -1.229 113.353 114.554 0.046 0.000 3.035 236 T HA 0.044 4.394 4.350 0.000 0.000 0.268 236 T C 1.700 176.423 174.700 0.038 0.000 1.109 236 T CA 0.355 62.481 62.100 0.043 0.000 1.119 236 T CB -0.063 68.832 68.868 0.046 0.000 0.900 236 T HN 0.135 nan 8.240 nan 0.000 0.503 237 L N 0.958 122.223 121.223 0.069 0.000 3.066 237 L HA 0.488 4.828 4.340 0.000 0.000 0.265 237 L C -0.586 176.324 176.870 0.067 0.000 1.232 237 L CA -0.264 54.620 54.840 0.073 0.000 1.031 237 L CB 1.035 43.178 42.059 0.140 0.000 1.379 237 L HN 0.137 nan 8.230 nan 0.000 0.563 238 V N -1.110 118.836 119.914 0.053 0.000 3.040 238 V HA 0.542 4.662 4.120 0.000 0.000 0.312 238 V C -0.486 175.593 176.094 -0.025 0.000 1.115 238 V CA -0.318 61.978 62.300 -0.006 0.000 0.998 238 V CB 2.655 34.493 31.823 0.025 0.000 1.042 238 V HN 0.019 nan 8.190 nan 0.000 0.433 239 T N 3.316 117.790 114.554 -0.134 0.000 3.011 239 T HA 0.578 4.928 4.350 0.000 0.000 0.303 239 T C -1.196 173.396 174.700 -0.179 0.000 0.997 239 T CA -0.139 61.922 62.100 -0.065 0.000 1.007 239 T CB 0.718 69.561 68.868 -0.042 0.000 1.017 239 T HN 0.275 nan 8.240 nan 0.000 0.443 240 F N 2.782 122.733 119.950 0.001 0.000 2.420 240 F HA 0.564 5.091 4.527 0.000 0.000 0.342 240 F C 0.801 176.593 175.800 -0.013 0.000 1.113 240 F CA -0.699 57.300 58.000 -0.003 0.000 1.059 240 F CB 1.362 40.364 39.000 0.002 0.000 1.128 240 F HN 0.122 nan 8.300 nan 0.000 0.475 241 K N 2.105 122.584 120.400 0.132 0.000 2.397 241 K HA 0.352 4.672 4.320 0.000 0.000 0.253 241 K C -1.044 175.577 176.600 0.034 0.000 0.932 241 K CA -0.965 55.353 56.287 0.052 0.000 0.795 241 K CB 1.969 34.463 32.500 -0.010 0.000 1.159 241 K HN 0.418 nan 8.250 nan 0.000 0.424 242 N N 3.142 121.845 118.700 0.005 0.000 2.697 242 N HA 0.135 4.875 4.740 0.000 0.000 0.253 242 N C -1.800 173.679 175.510 -0.051 0.000 1.604 242 N CA -1.299 51.745 53.050 -0.011 0.000 0.772 242 N CB 0.763 39.266 38.487 0.027 0.000 1.267 242 N HN 0.360 nan 8.380 nan 0.000 0.510 243 P HA -0.055 nan 4.420 nan 0.000 0.219 243 P C -0.102 177.110 177.300 -0.147 0.000 1.150 243 P CA 1.333 64.288 63.100 -0.242 0.000 0.814 243 P CB 0.266 31.674 31.700 -0.486 0.000 0.787 244 H N -1.500 117.585 119.070 0.024 0.000 2.785 244 H HA 0.569 5.125 4.556 0.000 0.000 0.268 244 H C 0.739 176.081 175.328 0.025 0.000 1.153 244 H CA -0.035 56.026 56.048 0.022 0.000 1.111 244 H CB 0.508 30.282 29.762 0.020 0.000 1.633 244 H HN 0.036 nan 8.280 nan 0.000 0.576 245 A N 1.169 124.052 122.820 0.105 0.000 2.826 245 A HA -0.333 3.987 4.320 0.000 0.000 0.274 245 A C 1.386 179.020 177.584 0.083 0.000 1.443 245 A CA 1.598 53.682 52.037 0.078 0.000 0.833 245 A CB -1.832 17.211 19.000 0.072 0.000 1.023 245 A HN 0.578 nan 8.150 nan 0.000 0.600 246 K N -0.657 119.800 120.400 0.095 0.000 2.240 246 K HA 0.120 4.440 4.320 0.000 0.000 0.202 246 K C 0.770 177.408 176.600 0.063 0.000 1.053 246 K CA 1.316 57.654 56.287 0.085 0.000 0.973 246 K CB 0.250 32.814 32.500 0.107 0.000 0.924 246 K HN 0.883 nan 8.250 nan 0.000 0.477 247 K N 0.306 120.739 120.400 0.054 0.000 2.578 247 K HA 0.247 4.567 4.320 0.000 0.000 0.287 247 K C -1.655 174.969 176.600 0.039 0.000 1.010 247 K CA -0.953 55.360 56.287 0.044 0.000 0.889 247 K CB 1.704 34.230 32.500 0.042 0.000 1.514 247 K HN -0.162 nan 8.250 nan 0.000 0.424 248 Q N 1.019 120.848 119.800 0.049 0.000 2.312 248 Q HA 0.344 4.684 4.340 0.000 0.000 0.263 248 Q C -1.618 174.428 176.000 0.076 0.000 0.995 248 Q CA -0.459 55.388 55.803 0.074 0.000 0.853 248 Q CB 1.978 30.777 28.738 0.102 0.000 1.300 248 Q HN 0.633 nan 8.270 nan 0.000 0.448 249 D N 1.035 121.474 120.400 0.065 0.000 2.490 249 D HA 0.613 5.253 4.640 0.000 0.000 0.232 249 D C -1.552 174.706 176.300 -0.071 0.000 1.053 249 D CA -0.374 53.630 54.000 0.008 0.000 0.914 249 D CB 2.232 43.019 40.800 -0.020 0.000 1.431 249 D HN 0.282 nan 8.370 nan 0.000 0.483 250 V N 1.321 121.129 119.914 -0.178 0.000 2.638 250 V HA 0.660 4.780 4.120 0.000 0.000 0.306 250 V C -0.965 174.972 176.094 -0.261 0.000 1.052 250 V CA -0.808 61.245 62.300 -0.411 0.000 0.885 250 V CB 1.816 33.275 31.823 -0.607 0.000 0.999 250 V HN 0.347 nan 8.190 nan 0.000 0.424 251 V N 5.261 125.023 119.914 -0.253 0.000 2.841 251 V HA 0.633 4.753 4.120 0.000 0.000 0.310 251 V C -0.258 175.747 176.094 -0.149 0.000 1.090 251 V CA -0.473 61.730 62.300 -0.162 0.000 0.930 251 V CB 2.602 34.357 31.823 -0.113 0.000 1.014 251 V HN 0.768 nan 8.190 nan 0.000 0.425 252 V N 6.060 125.897 119.914 -0.128 0.000 3.139 252 V HA 0.150 4.270 4.120 0.000 0.000 0.307 252 V C 1.161 177.200 176.094 -0.091 0.000 1.095 252 V CA 0.211 62.442 62.300 -0.115 0.000 1.160 252 V CB 0.658 32.393 31.823 -0.146 0.000 1.003 252 V HN 0.889 nan 8.190 nan 0.000 0.489 253 L N 1.797 122.976 121.223 -0.074 0.000 2.607 253 L HA 0.489 4.829 4.340 0.000 0.000 0.228 253 L C 0.973 177.802 176.870 -0.068 0.000 1.123 253 L CA 1.026 55.830 54.840 -0.060 0.000 0.890 253 L CB -0.368 41.667 42.059 -0.039 0.000 1.103 253 L HN 1.211 nan 8.230 nan 0.000 0.468 254 G N -0.184 108.565 108.800 -0.086 0.000 2.862 254 G HA2 -0.239 3.721 3.960 0.000 0.000 0.686 254 G HA3 -0.239 3.721 3.960 0.000 0.000 0.686 254 G C -0.170 174.678 174.900 -0.088 0.000 1.134 254 G CA -0.152 44.897 45.100 -0.085 0.000 0.791 254 G HN 0.231 nan 8.290 nan 0.000 0.592 255 S N 0.811 116.455 115.700 -0.092 0.000 2.715 255 S HA 0.088 4.558 4.470 0.000 0.000 0.318 255 S C 1.344 175.886 174.600 -0.096 0.000 1.242 255 S CA 1.176 59.318 58.200 -0.095 0.000 1.044 255 S CB 0.420 63.568 63.200 -0.086 0.000 0.760 255 S HN 0.615 nan 8.310 nan 0.000 0.501 256 Q N 2.964 122.700 119.800 -0.107 0.000 2.219 256 Q HA 0.105 4.445 4.340 0.000 0.000 0.209 256 Q C 1.566 177.475 176.000 -0.151 0.000 0.854 256 Q CA -0.051 55.682 55.803 -0.116 0.000 0.960 256 Q CB 0.111 28.779 28.738 -0.116 0.000 1.116 256 Q HN 0.935 nan 8.270 nan 0.000 0.500 257 E N 1.121 121.220 120.200 -0.168 0.000 2.048 257 E HA -0.222 4.128 4.350 0.000 0.000 0.202 257 E C 1.765 178.072 176.600 -0.489 0.000 1.021 257 E CA 1.746 57.978 56.400 -0.280 0.000 0.825 257 E CB -0.102 29.468 29.700 -0.218 0.000 0.756 257 E HN 0.411 nan 8.360 nan 0.000 0.454 258 G N 0.320 108.922 108.800 -0.330 0.000 2.418 258 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 258 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 258 G C 1.674 176.499 174.900 -0.125 0.000 1.158 258 G CA 1.093 46.048 45.100 -0.242 0.000 0.771 258 G HN 0.454 nan 8.290 nan 0.000 0.545 259 A N 0.512 123.268 122.820 -0.107 0.000 1.917 259 A HA -0.085 4.235 4.320 0.000 0.000 0.219 259 A C 2.444 179.996 177.584 -0.054 0.000 1.182 259 A CA 2.146 54.145 52.037 -0.064 0.000 0.633 259 A CB -0.365 18.591 19.000 -0.073 0.000 0.819 259 A HN 0.304 nan 8.150 nan 0.000 0.448 260 M N -0.716 118.825 119.600 -0.099 0.000 2.059 260 M HA -0.143 4.337 4.480 0.000 0.000 0.259 260 M C 1.985 178.276 176.300 -0.016 0.000 1.072 260 M CA 1.867 57.125 55.300 -0.071 0.000 1.117 260 M CB -1.908 30.633 32.600 -0.098 0.000 1.320 260 M HN 0.650 nan 8.290 nan 0.000 0.408 261 H N -1.044 117.979 119.070 -0.077 0.000 2.321 261 H HA -0.151 4.405 4.556 -0.000 0.000 0.295 261 H C 1.938 177.243 175.328 -0.037 0.000 1.102 261 H CA 1.654 57.675 56.048 -0.046 0.000 1.266 261 H CB -0.245 29.566 29.762 0.080 0.000 1.363 261 H HN 0.396 nan 8.280 nan 0.000 0.492 262 T N 0.237 114.857 114.554 0.111 0.000 2.833 262 T HA -0.103 4.247 4.350 0.000 0.000 0.269 262 T C 2.191 176.908 174.700 0.029 0.000 1.054 262 T CA 0.943 63.080 62.100 0.061 0.000 1.135 262 T CB -0.211 68.681 68.868 0.040 0.000 0.869 262 T HN 0.468 nan 8.240 nan 0.000 0.466 263 A N 0.742 123.581 122.820 0.032 0.000 2.072 263 A HA 0.265 4.586 4.320 0.000 0.000 0.216 263 A C 1.934 179.499 177.584 -0.033 0.000 1.156 263 A CA 0.553 52.632 52.037 0.071 0.000 0.701 263 A CB -0.432 18.690 19.000 0.204 0.000 0.816 263 A HN 0.483 nan 8.150 nan 0.000 0.458 264 L N -0.403 120.734 121.223 -0.143 0.000 2.612 264 L HA 0.005 4.345 4.340 0.000 0.000 0.230 264 L C 2.094 178.851 176.870 -0.188 0.000 1.140 264 L CA 0.243 54.852 54.840 -0.385 0.000 0.896 264 L CB -0.459 41.036 42.059 -0.941 0.000 1.065 264 L HN 0.255 nan 8.230 nan 0.000 0.447 265 T N 0.350 114.866 114.554 -0.063 0.000 2.635 265 T HA -0.196 4.154 4.350 0.000 0.000 0.267 265 T C 1.764 176.467 174.700 0.006 0.000 1.040 265 T CA 1.905 64.014 62.100 0.016 0.000 1.156 265 T CB -0.269 68.608 68.868 0.014 0.000 0.863 265 T HN 0.583 nan 8.240 nan 0.000 0.430 266 G N 0.738 109.503 108.800 -0.059 0.000 2.848 266 G HA2 0.386 4.346 3.960 0.000 0.000 0.208 266 G HA3 0.386 4.346 3.960 0.000 0.000 0.208 266 G C 0.410 175.272 174.900 -0.063 0.000 1.152 266 G CA 0.386 45.450 45.100 -0.062 0.000 0.789 266 G HN 0.700 nan 8.290 nan 0.000 0.531 267 A N -0.073 122.709 122.820 -0.063 0.000 2.304 267 A HA 0.592 4.912 4.320 0.000 0.000 0.271 267 A C 0.571 178.249 177.584 0.157 0.000 1.091 267 A CA -0.205 51.825 52.037 -0.012 0.000 0.812 267 A CB 0.340 19.269 19.000 -0.117 0.000 1.056 267 A HN 0.101 nan 8.150 nan 0.000 0.489 268 T N 2.590 117.213 114.554 0.114 0.000 2.817 268 T HA 0.197 4.547 4.350 0.000 0.000 0.295 268 T C 0.048 174.844 174.700 0.161 0.000 0.958 268 T CA 0.465 62.623 62.100 0.098 0.000 1.157 268 T CB -0.140 68.764 68.868 0.061 0.000 0.898 268 T HN 0.620 nan 8.240 nan 0.000 0.536 269 E N 2.686 122.912 120.200 0.043 0.000 2.283 269 E HA 0.217 4.567 4.350 0.000 0.000 0.278 269 E C 0.439 176.970 176.600 -0.116 0.000 1.027 269 E CA -0.747 55.538 56.400 -0.191 0.000 0.843 269 E CB 0.951 30.515 29.700 -0.227 0.000 1.062 269 E HN 0.377 nan 8.360 nan 0.000 0.401 270 I N 0.864 121.294 120.570 -0.233 0.000 3.194 270 I HA -0.012 4.158 4.170 0.000 0.000 0.271 270 I C 0.564 176.567 176.117 -0.189 0.000 1.150 270 I CA 0.959 62.177 61.300 -0.136 0.000 1.440 270 I CB -0.466 37.464 38.000 -0.116 0.000 1.276 270 I HN 0.595 nan 8.210 nan 0.000 0.457 271 Q N -1.101 118.528 119.800 -0.285 0.000 2.479 271 Q HA 0.370 4.710 4.340 0.000 0.000 0.276 271 Q C -0.696 175.119 176.000 -0.308 0.000 0.989 271 Q CA -0.480 55.178 55.803 -0.242 0.000 0.864 271 Q CB 1.954 30.584 28.738 -0.180 0.000 1.444 271 Q HN -0.157 nan 8.270 nan 0.000 0.388 272 M N 0.406 119.870 119.600 -0.227 0.000 2.571 272 M HA 0.277 4.757 4.480 0.000 0.000 0.259 272 M C -0.180 176.044 176.300 -0.127 0.000 1.205 272 M CA 0.464 55.637 55.300 -0.211 0.000 1.138 272 M CB 0.731 33.232 32.600 -0.165 0.000 1.329 272 M HN 0.675 nan 8.290 nan 0.000 0.503 273 S N 0.205 115.845 115.700 -0.100 0.000 2.621 273 S HA 0.322 4.792 4.470 0.000 0.000 0.302 273 S C 1.188 175.753 174.600 -0.058 0.000 1.093 273 S CA -0.184 57.979 58.200 -0.062 0.000 1.017 273 S CB 2.042 65.215 63.200 -0.045 0.000 1.077 273 S HN 0.422 nan 8.310 nan 0.000 0.517 274 S N 1.619 117.298 115.700 -0.035 0.000 2.368 274 S HA -0.123 4.347 4.470 0.000 0.000 0.226 274 S C 1.232 175.811 174.600 -0.034 0.000 1.044 274 S CA 1.295 59.478 58.200 -0.028 0.000 1.062 274 S CB -0.775 62.418 63.200 -0.012 0.000 0.931 274 S HN 1.000 nan 8.310 nan 0.000 0.440 275 G N 0.891 109.672 108.800 -0.031 0.000 4.757 275 G HA2 0.491 4.451 3.960 0.000 0.000 0.303 275 G HA3 0.491 4.451 3.960 0.000 0.000 0.303 275 G C -0.441 174.438 174.900 -0.035 0.000 1.318 275 G CA -0.774 44.308 45.100 -0.030 0.000 1.020 275 G HN 0.555 nan 8.290 nan 0.000 0.589 276 N N 0.985 119.651 118.700 -0.058 0.000 2.813 276 N HA 0.247 4.987 4.740 0.000 0.000 0.282 276 N C -0.287 175.158 175.510 -0.109 0.000 1.748 276 N CA -0.478 52.535 53.050 -0.062 0.000 0.860 276 N CB 1.348 39.804 38.487 -0.051 0.000 1.204 276 N HN 0.137 nan 8.380 nan 0.000 0.490 277 L N 1.798 122.922 121.223 -0.165 0.000 2.584 277 L HA 0.011 4.351 4.340 0.000 0.000 0.272 277 L C 1.368 178.084 176.870 -0.258 0.000 1.195 277 L CA 0.162 54.822 54.840 -0.300 0.000 0.920 277 L CB 0.572 42.284 42.059 -0.579 0.000 1.173 277 L HN 0.431 nan 8.230 nan 0.000 0.489 278 L N 3.891 125.022 121.223 -0.152 0.000 2.116 278 L HA 0.129 4.469 4.340 0.000 0.000 0.200 278 L C 0.471 177.409 176.870 0.114 0.000 1.084 278 L CA 0.881 55.708 54.840 -0.021 0.000 0.766 278 L CB -0.037 42.009 42.059 -0.022 0.000 0.930 278 L HN 0.396 nan 8.230 nan 0.000 0.453 279 F N -1.043 118.859 119.950 -0.080 0.000 2.598 279 F HA 0.414 4.941 4.527 0.000 0.000 0.327 279 F C 0.333 176.149 175.800 0.026 0.000 1.057 279 F CA -0.478 57.531 58.000 0.015 0.000 0.957 279 F CB 1.992 40.998 39.000 0.010 0.000 1.278 279 F HN -0.238 nan 8.300 nan 0.000 0.484 280 T N 1.195 115.224 114.554 -0.875 0.000 3.524 280 T HA 0.433 4.783 4.350 0.000 0.000 0.300 280 T C -0.161 174.143 174.700 -0.659 0.000 0.872 280 T CA 0.201 62.004 62.100 -0.494 0.000 0.888 280 T CB -0.332 68.574 68.868 0.064 0.000 1.216 280 T HN 1.284 nan 8.240 nan 0.000 0.724 281 G N 1.185 109.073 108.800 -1.521 0.000 2.592 281 G HA2 -0.061 3.899 3.960 0.000 0.000 0.684 281 G HA3 -0.061 3.899 3.960 0.000 0.000 0.684 281 G C -1.228 173.624 174.900 -0.079 0.000 1.291 281 G CA -1.042 43.662 45.100 -0.661 0.000 0.891 281 G HN 0.570 nan 8.290 nan 0.000 0.544 282 H N -0.244 118.820 119.070 -0.009 0.000 2.597 282 H HA 0.484 5.040 4.556 0.000 0.000 0.303 282 H C 0.259 175.540 175.328 -0.077 0.000 1.057 282 H CA -0.870 55.175 56.048 -0.006 0.000 1.261 282 H CB 1.597 31.390 29.762 0.053 0.000 1.397 282 H HN 0.417 nan 8.280 nan 0.000 0.461 283 L N 4.721 125.920 121.223 -0.040 0.000 2.278 283 L HA 0.220 4.560 4.340 0.000 0.000 0.287 283 L C -0.420 176.345 176.870 -0.175 0.000 1.072 283 L CA -0.286 54.418 54.840 -0.227 0.000 0.819 283 L CB 0.206 42.003 42.059 -0.436 0.000 1.176 283 L HN 0.582 nan 8.230 nan 0.000 0.435 284 K N 4.581 124.892 120.400 -0.148 0.000 2.211 284 K HA 0.428 4.748 4.320 0.000 0.000 0.275 284 K C -1.084 175.431 176.600 -0.142 0.000 1.024 284 K CA -0.519 55.697 56.287 -0.119 0.000 0.887 284 K CB 1.493 33.956 32.500 -0.062 0.000 1.084 284 K HN 0.546 nan 8.250 nan 0.000 0.463 285 c N 1.987 120.491 118.600 -0.160 0.000 2.563 285 c HA 0.444 5.014 4.570 0.000 0.000 0.314 285 c C -0.211 173.803 174.090 -0.127 0.000 1.199 285 c CA -1.010 55.224 56.329 -0.157 0.000 1.564 285 c CB 1.366 43.746 42.510 -0.218 0.000 2.173 285 c HN 0.857 nan 8.230 nan 0.000 0.485 286 R N 2.378 122.842 120.500 -0.059 0.000 2.229 286 R HA 0.657 4.997 4.340 0.000 0.000 0.332 286 R C -1.348 174.954 176.300 0.002 0.000 0.989 286 R CA -0.343 55.771 56.100 0.022 0.000 0.842 286 R CB 0.378 30.746 30.300 0.114 0.000 1.119 286 R HN 0.761 nan 8.270 nan 0.000 0.456 287 L N 5.581 126.793 121.223 -0.018 0.000 2.264 287 L HA 0.485 4.825 4.340 0.000 0.000 0.289 287 L C 0.311 177.227 176.870 0.077 0.000 1.044 287 L CA -0.578 54.252 54.840 -0.017 0.000 0.807 287 L CB 1.289 43.288 42.059 -0.099 0.000 1.192 287 L HN 0.502 nan 8.230 nan 0.000 0.425 288 R N 4.396 124.943 120.500 0.079 0.000 2.346 288 R HA 0.467 4.807 4.340 0.000 0.000 0.311 288 R C -0.028 176.321 176.300 0.081 0.000 0.983 288 R CA -0.354 55.807 56.100 0.101 0.000 0.880 288 R CB 1.875 32.218 30.300 0.072 0.000 1.100 288 R HN 0.710 nan 8.270 nan 0.000 0.453 289 M N 1.472 121.122 119.600 0.084 0.000 2.347 289 M HA 0.029 4.509 4.480 0.000 0.000 0.324 289 M C 0.603 176.937 176.300 0.057 0.000 1.028 289 M CA 0.004 55.344 55.300 0.067 0.000 0.988 289 M CB 0.655 33.289 32.600 0.057 0.000 1.528 289 M HN 0.561 nan 8.290 nan 0.000 0.550 290 D N 1.873 122.308 120.400 0.058 0.000 2.265 290 D HA -0.186 4.454 4.640 0.000 0.000 0.208 290 D C 0.777 177.099 176.300 0.036 0.000 0.977 290 D CA 1.050 55.077 54.000 0.045 0.000 0.871 290 D CB -0.262 40.562 40.800 0.040 0.000 0.925 290 D HN 0.457 nan 8.370 nan 0.000 0.485 291 K N 0.053 120.476 120.400 0.039 0.000 2.397 291 K HA 0.282 4.602 4.320 0.000 0.000 0.202 291 K C 0.467 177.093 176.600 0.044 0.000 1.022 291 K CA -0.244 56.064 56.287 0.035 0.000 1.141 291 K CB 1.138 33.657 32.500 0.032 0.000 0.857 291 K HN 0.155 nan 8.250 nan 0.000 0.514 292 L N 2.950 124.203 121.223 0.051 0.000 2.322 292 L HA 0.254 4.594 4.340 0.000 0.000 0.281 292 L C -0.821 176.087 176.870 0.063 0.000 1.014 292 L CA -0.511 54.369 54.840 0.067 0.000 0.815 292 L CB 1.569 43.667 42.059 0.065 0.000 1.247 292 L HN 0.217 nan 8.230 nan 0.000 0.421 293 Q N 4.405 124.254 119.800 0.082 0.000 2.389 293 Q HA 0.471 4.811 4.340 0.000 0.000 0.277 293 Q C -1.354 174.709 176.000 0.105 0.000 1.082 293 Q CA -0.968 54.873 55.803 0.064 0.000 0.810 293 Q CB 2.511 31.265 28.738 0.026 0.000 1.374 293 Q HN 0.530 nan 8.270 nan 0.000 0.422 294 L N 1.444 122.714 121.223 0.078 0.000 2.489 294 L HA 0.114 4.454 4.340 0.000 0.000 0.285 294 L C 0.337 177.225 176.870 0.030 0.000 1.259 294 L CA 0.381 55.282 54.840 0.100 0.000 0.828 294 L CB 0.151 42.234 42.059 0.040 0.000 1.094 294 L HN 0.675 nan 8.230 nan 0.000 0.524 295 K N 0.759 121.170 120.400 0.019 0.000 2.307 295 K HA 0.434 4.754 4.320 0.000 0.000 0.263 295 K C 0.354 176.841 176.600 -0.189 0.000 0.973 295 K CA 0.213 56.404 56.287 -0.160 0.000 0.846 295 K CB 1.232 33.515 32.500 -0.361 0.000 1.100 295 K HN 0.734 nan 8.250 nan 0.000 0.438 296 G N 4.208 112.778 108.800 -0.383 0.000 2.132 296 G HA2 -0.180 3.780 3.960 0.000 0.000 0.234 296 G HA3 -0.180 3.780 3.960 0.000 0.000 0.234 296 G C 0.483 174.980 174.900 -0.672 0.000 0.989 296 G CA 0.019 44.592 45.100 -0.880 0.000 0.676 296 G HN 0.569 nan 8.290 nan 0.000 0.522 297 M N 1.465 120.864 119.600 -0.334 0.000 2.776 297 M HA 0.078 4.558 4.480 0.000 0.000 0.233 297 M C 2.173 178.374 176.300 -0.164 0.000 1.078 297 M CA 1.504 56.697 55.300 -0.178 0.000 1.058 297 M CB -0.899 31.641 32.600 -0.100 0.000 1.611 297 M HN 0.724 nan 8.290 nan 0.000 0.541 298 S N -1.886 113.640 115.700 -0.290 0.000 2.524 298 S HA 0.115 4.585 4.470 0.000 0.000 0.215 298 S C 0.466 175.084 174.600 0.030 0.000 0.986 298 S CA -0.483 57.635 58.200 -0.137 0.000 0.911 298 S CB -0.027 63.084 63.200 -0.149 0.000 0.805 298 S HN 0.249 nan 8.310 nan 0.000 0.501 299 Y N 3.636 123.935 120.300 -0.002 0.000 2.295 299 Y HA 0.624 5.174 4.550 0.000 0.000 0.331 299 Y C 1.068 176.971 175.900 0.005 0.000 1.311 299 Y CA -1.898 56.202 58.100 -0.001 0.000 1.430 299 Y CB 0.184 38.639 38.460 -0.007 0.000 1.339 299 Y HN 0.290 nan 8.280 nan 0.000 0.552 300 S N 1.212 117.025 115.700 0.190 0.000 2.532 300 S HA 0.575 5.045 4.470 0.000 0.000 0.301 300 S C -0.497 174.153 174.600 0.083 0.000 1.083 300 S CA -1.167 57.096 58.200 0.105 0.000 1.025 300 S CB 1.070 64.314 63.200 0.074 0.000 1.056 300 S HN 0.411 nan 8.310 nan 0.000 0.494 301 M N 1.910 121.554 119.600 0.074 0.000 2.248 301 M HA 0.104 4.584 4.480 0.000 0.000 0.343 301 M C 0.345 176.684 176.300 0.066 0.000 1.243 301 M CA -0.271 55.072 55.300 0.072 0.000 1.025 301 M CB -1.123 31.521 32.600 0.074 0.000 1.759 301 M HN 0.786 nan 8.290 nan 0.000 0.452 302 c N 3.112 121.743 118.600 0.051 0.000 2.745 302 c HA 0.252 4.822 4.570 0.000 0.000 0.387 302 c C 2.025 176.212 174.090 0.162 0.000 1.312 302 c CA 0.094 56.446 56.329 0.037 0.000 2.204 302 c CB 0.177 42.564 42.510 -0.205 0.000 2.686 302 c HN 0.990 nan 8.230 nan 0.000 0.705 303 T N -1.866 112.820 114.554 0.220 0.000 2.954 303 T HA 0.252 4.602 4.350 0.000 0.000 0.252 303 T C 0.908 175.718 174.700 0.184 0.000 0.983 303 T CA 0.509 62.714 62.100 0.176 0.000 0.941 303 T CB -0.214 68.718 68.868 0.107 0.000 1.141 303 T HN 0.859 nan 8.240 nan 0.000 0.500 304 G N 2.231 111.177 108.800 0.243 0.000 2.486 304 G HA2 0.491 4.451 3.960 0.000 0.000 0.272 304 G HA3 0.491 4.451 3.960 0.000 0.000 0.272 304 G C -0.475 174.451 174.900 0.044 0.000 1.426 304 G CA -0.845 44.248 45.100 -0.012 0.000 1.058 304 G HN 0.728 nan 8.290 nan 0.000 0.531 305 K N -1.556 118.738 120.400 -0.176 0.000 2.221 305 K HA 0.672 4.992 4.320 0.000 0.000 0.243 305 K C -1.575 174.941 176.600 -0.140 0.000 0.968 305 K CA -0.775 55.505 56.287 -0.011 0.000 0.846 305 K CB 1.985 34.490 32.500 0.009 0.000 1.141 305 K HN 0.249 nan 8.250 nan 0.000 0.434 306 F N 0.392 120.411 119.950 0.115 0.000 2.523 306 F HA 0.479 5.006 4.527 0.000 0.000 0.329 306 F C 0.121 175.957 175.800 0.061 0.000 1.061 306 F CA -0.770 57.306 58.000 0.126 0.000 0.967 306 F CB 2.085 41.176 39.000 0.153 0.000 1.218 306 F HN 0.465 nan 8.300 nan 0.000 0.480 307 K N 1.030 121.578 120.400 0.247 0.000 2.324 307 K HA 0.654 4.974 4.320 0.000 0.000 0.253 307 K C -1.686 174.996 176.600 0.136 0.000 0.932 307 K CA -0.670 55.699 56.287 0.138 0.000 0.799 307 K CB 1.905 34.449 32.500 0.073 0.000 1.154 307 K HN 0.473 nan 8.250 nan 0.000 0.425 308 V N 4.874 124.843 119.914 0.091 0.000 2.427 308 V HA 0.031 4.151 4.120 0.000 0.000 0.268 308 V C 0.934 177.059 176.094 0.051 0.000 1.046 308 V CA -0.167 62.174 62.300 0.067 0.000 0.970 308 V CB 1.146 32.995 31.823 0.042 0.000 1.001 308 V HN 0.720 nan 8.190 nan 0.000 0.476 309 V N 4.125 124.067 119.914 0.047 0.000 3.125 309 V HA 0.177 4.297 4.120 0.000 0.000 0.249 309 V C 0.819 176.923 176.094 0.016 0.000 1.113 309 V CA 0.836 63.154 62.300 0.031 0.000 1.106 309 V CB 0.029 31.869 31.823 0.029 0.000 0.768 309 V HN 0.819 nan 8.190 nan 0.000 0.468 310 K N 1.360 121.766 120.400 0.010 0.000 2.668 310 K HA 0.250 4.570 4.320 0.000 0.000 0.246 310 K C -0.188 176.409 176.600 -0.004 0.000 0.976 310 K CA -0.395 55.891 56.287 -0.001 0.000 0.902 310 K CB 1.387 33.878 32.500 -0.014 0.000 1.172 310 K HN 0.314 nan 8.250 nan 0.000 0.452 311 E N 4.174 124.377 120.200 0.004 0.000 2.565 311 E HA -0.106 4.244 4.350 0.000 0.000 0.268 311 E C -0.337 176.252 176.600 -0.020 0.000 1.000 311 E CA -0.009 56.394 56.400 0.005 0.000 0.964 311 E CB 0.495 30.209 29.700 0.024 0.000 0.955 311 E HN 0.495 nan 8.360 nan 0.000 0.459 312 I N 2.693 123.236 120.570 -0.044 0.000 2.906 312 I HA -0.071 4.099 4.170 0.000 0.000 0.301 312 I C 0.339 176.378 176.117 -0.129 0.000 1.221 312 I CA 0.680 61.891 61.300 -0.149 0.000 1.435 312 I CB 0.110 37.965 38.000 -0.241 0.000 1.345 312 I HN 0.497 nan 8.210 nan 0.000 0.558 313 A N 6.567 129.284 122.820 -0.171 0.000 2.414 313 A HA 0.511 4.831 4.320 0.000 0.000 0.306 313 A C -0.567 176.944 177.584 -0.120 0.000 1.054 313 A CA -0.654 51.339 52.037 -0.073 0.000 0.724 313 A CB 1.400 20.387 19.000 -0.022 0.000 1.267 313 A HN 0.730 nan 8.150 nan 0.000 0.418 314 E N 1.307 121.524 120.200 0.028 0.000 2.249 314 E HA 0.487 4.837 4.350 0.000 0.000 0.280 314 E C 0.422 177.056 176.600 0.057 0.000 1.016 314 E CA -0.274 56.166 56.400 0.067 0.000 0.830 314 E CB 0.932 30.838 29.700 0.343 0.000 1.081 314 E HN 0.777 nan 8.360 nan 0.000 0.395 315 T N 0.987 115.563 114.554 0.038 0.000 2.849 315 T HA 0.114 4.464 4.350 0.000 0.000 0.276 315 T C 0.933 175.640 174.700 0.011 0.000 0.971 315 T CA -0.420 61.705 62.100 0.042 0.000 0.949 315 T CB 1.025 69.948 68.868 0.091 0.000 1.093 315 T HN 0.585 nan 8.240 nan 0.000 0.545 316 Q N -0.558 119.199 119.800 -0.071 0.000 2.515 316 Q HA 0.008 4.348 4.340 0.000 0.000 0.214 316 Q C 0.191 175.954 176.000 -0.395 0.000 0.971 316 Q CA 0.744 56.411 55.803 -0.227 0.000 0.952 316 Q CB -0.247 28.303 28.738 -0.312 0.000 0.999 316 Q HN 0.767 nan 8.270 nan 0.000 0.524 317 H N -2.331 116.782 119.070 0.072 0.000 2.649 317 H HA 0.249 4.805 4.556 0.000 0.000 0.258 317 H C 0.924 176.228 175.328 -0.041 0.000 1.165 317 H CA 0.204 56.279 56.048 0.044 0.000 1.006 317 H CB 1.229 31.056 29.762 0.109 0.000 1.743 317 H HN 0.292 nan 8.280 nan 0.000 0.609 318 G N 1.064 109.889 108.800 0.042 0.000 2.234 318 G HA2 -0.374 3.586 3.960 0.000 0.000 0.260 318 G HA3 -0.374 3.586 3.960 0.000 0.000 0.260 318 G C 0.907 175.772 174.900 -0.058 0.000 0.987 318 G CA 0.566 45.644 45.100 -0.036 0.000 0.625 318 G HN 0.597 nan 8.290 nan 0.000 0.532 319 T N -0.035 114.495 114.554 -0.041 0.000 2.849 319 T HA 0.665 5.015 4.350 0.000 0.000 0.284 319 T C 0.695 175.344 174.700 -0.085 0.000 1.004 319 T CA -0.064 61.992 62.100 -0.073 0.000 1.021 319 T CB 1.635 70.487 68.868 -0.026 0.000 1.013 319 T HN 1.344 nan 8.240 nan 0.000 0.527 320 I N -0.981 119.485 120.570 -0.173 0.000 2.846 320 I HA 0.840 5.010 4.170 0.000 0.000 0.307 320 I C -1.371 174.634 176.117 -0.187 0.000 1.053 320 I CA -1.608 59.524 61.300 -0.281 0.000 1.050 320 I CB 2.225 39.862 38.000 -0.604 0.000 1.239 320 I HN 0.448 nan 8.210 nan 0.000 0.439 321 V N 4.953 124.760 119.914 -0.177 0.000 2.735 321 V HA 0.610 4.730 4.120 0.000 0.000 0.310 321 V C -0.396 175.624 176.094 -0.124 0.000 1.061 321 V CA -0.558 61.669 62.300 -0.123 0.000 0.913 321 V CB 2.278 34.047 31.823 -0.089 0.000 1.005 321 V HN 0.777 nan 8.190 nan 0.000 0.428 322 I N 2.851 123.368 120.570 -0.088 0.000 2.969 322 I HA 0.684 4.854 4.170 0.000 0.000 0.307 322 I C -0.888 175.208 176.117 -0.036 0.000 1.149 322 I CA -0.885 60.382 61.300 -0.055 0.000 1.008 322 I CB 2.442 40.431 38.000 -0.017 0.000 1.232 322 I HN 0.720 nan 8.210 nan 0.000 0.435 323 R N 6.276 126.766 120.500 -0.018 0.000 2.435 323 R HA 0.633 4.973 4.340 0.000 0.000 0.308 323 R C -1.720 174.600 176.300 0.033 0.000 0.975 323 R CA -0.530 55.565 56.100 -0.008 0.000 0.867 323 R CB 1.619 31.901 30.300 -0.029 0.000 1.171 323 R HN 0.528 nan 8.270 nan 0.000 0.470 324 V N 0.831 120.788 119.914 0.071 0.000 2.881 324 V HA 0.623 4.743 4.120 0.000 0.000 0.316 324 V C -0.907 175.319 176.094 0.220 0.000 1.070 324 V CA -0.881 61.511 62.300 0.154 0.000 0.976 324 V CB 1.837 33.773 31.823 0.189 0.000 1.038 324 V HN 0.836 nan 8.190 nan 0.000 0.446 325 Q N 1.351 121.308 119.800 0.261 0.000 2.356 325 Q HA 0.468 4.808 4.340 0.000 0.000 0.270 325 Q C -1.995 174.138 176.000 0.222 0.000 1.058 325 Q CA -0.778 55.153 55.803 0.213 0.000 0.802 325 Q CB 2.278 31.077 28.738 0.102 0.000 1.303 325 Q HN 0.891 nan 8.270 nan 0.000 0.444 326 Y N 2.286 122.543 120.300 -0.071 0.000 2.299 326 Y HA 0.192 4.742 4.550 0.000 0.000 0.326 326 Y C -0.012 175.725 175.900 -0.271 0.000 1.164 326 Y CA 0.220 58.064 58.100 -0.427 0.000 1.234 326 Y CB 1.331 39.517 38.460 -0.457 0.000 1.219 326 Y HN 0.795 nan 8.280 nan 0.000 0.497 327 E N 2.364 122.105 120.200 -0.766 0.000 2.601 327 E HA 0.213 4.563 4.350 0.000 0.000 0.219 327 E C 0.492 176.632 176.600 -0.768 0.000 0.964 327 E CA -0.090 55.976 56.400 -0.556 0.000 1.050 327 E CB 0.714 30.222 29.700 -0.320 0.000 1.068 327 E HN 0.782 nan 8.360 nan 0.000 0.496 328 G N 0.812 108.642 108.800 -1.616 0.000 2.537 328 G HA2 0.049 4.009 3.960 0.000 0.000 0.273 328 G HA3 0.049 4.009 3.960 0.000 0.000 0.273 328 G C 0.105 174.652 174.900 -0.589 0.000 1.189 328 G CA -0.364 44.049 45.100 -1.145 0.000 0.881 328 G HN -0.038 nan 8.290 nan 0.000 0.535 329 D N 0.638 120.917 120.400 -0.201 0.000 2.336 329 D HA 0.035 4.675 4.640 0.000 0.000 0.228 329 D C 2.051 178.384 176.300 0.055 0.000 1.120 329 D CA 0.349 54.315 54.000 -0.056 0.000 0.839 329 D CB 0.456 41.221 40.800 -0.058 0.000 0.932 329 D HN 0.493 nan 8.370 nan 0.000 0.509 330 G N 1.278 110.200 108.800 0.204 0.000 2.559 330 G HA2 -0.124 3.836 3.960 0.000 0.000 0.216 330 G HA3 -0.124 3.836 3.960 0.000 0.000 0.216 330 G C 0.923 175.849 174.900 0.043 0.000 1.126 330 G CA 0.871 46.058 45.100 0.145 0.000 0.778 330 G HN 0.358 nan 8.290 nan 0.000 0.543 331 S N -0.272 115.471 115.700 0.071 0.000 3.109 331 S HA -0.209 4.261 4.470 0.000 0.000 0.632 331 S C -2.514 171.989 174.600 -0.162 0.000 2.927 331 S CA 0.305 58.486 58.200 -0.031 0.000 3.233 331 S CB -1.917 61.249 63.200 -0.056 0.000 0.325 331 S HN 0.163 nan 8.310 nan 0.000 1.720 332 P HA 0.247 nan 4.420 nan 0.000 0.242 332 P C 0.099 176.961 177.300 -0.731 0.000 1.116 332 P CA 0.911 63.665 63.100 -0.576 0.000 0.954 332 P CB -1.204 30.052 31.700 -0.741 0.000 0.908 333 c N 1.706 120.040 118.600 -0.443 0.000 3.173 333 c HA 0.524 5.094 4.570 0.000 0.000 0.310 333 c C -0.332 173.726 174.090 -0.054 0.000 1.306 333 c CA -1.529 54.666 56.329 -0.224 0.000 1.426 333 c CB 1.550 43.954 42.510 -0.176 0.000 1.800 333 c HN 0.276 nan 8.230 nan 0.000 0.470 334 K N 1.240 121.681 120.400 0.069 0.000 2.298 334 K HA 0.491 4.811 4.320 0.000 0.000 0.280 334 K C -0.525 176.107 176.600 0.053 0.000 1.032 334 K CA 0.114 56.454 56.287 0.088 0.000 0.958 334 K CB 0.692 33.254 32.500 0.103 0.000 0.978 334 K HN 0.587 nan 8.250 nan 0.000 0.472 335 I N 5.110 125.706 120.570 0.043 0.000 2.371 335 I HA 0.131 4.301 4.170 0.000 0.000 0.290 335 I C -2.070 174.054 176.117 0.011 0.000 1.028 335 I CA -2.348 58.959 61.300 0.012 0.000 1.345 335 I CB 0.996 38.929 38.000 -0.112 0.000 1.407 335 I HN 0.277 nan 8.210 nan 0.000 0.501 336 P HA 0.187 nan 4.420 nan 0.000 0.271 336 P C -1.046 176.288 177.300 0.055 0.000 1.226 336 P CA 0.107 63.235 63.100 0.046 0.000 0.765 336 P CB 0.279 32.014 31.700 0.058 0.000 0.835 337 F N 2.478 122.378 119.950 -0.084 0.000 2.623 337 F HA 0.402 4.929 4.527 -0.000 0.000 0.323 337 F C -0.962 174.807 175.800 -0.051 0.000 1.158 337 F CA -0.309 57.634 58.000 -0.094 0.000 1.030 337 F CB 1.828 40.756 39.000 -0.118 0.000 1.280 337 F HN 0.283 nan 8.300 nan 0.000 0.474 338 E N 5.415 125.516 120.200 -0.166 0.000 2.375 338 E HA 0.425 4.775 4.350 0.000 0.000 0.280 338 E C -1.678 174.847 176.600 -0.124 0.000 0.972 338 E CA -0.852 55.538 56.400 -0.017 0.000 0.782 338 E CB 2.999 32.701 29.700 0.003 0.000 1.229 338 E HN 0.434 nan 8.360 nan 0.000 0.439 339 I N 3.030 123.601 120.570 0.001 0.000 2.328 339 I HA 0.235 4.405 4.170 0.000 0.000 0.287 339 I C -0.095 176.047 176.117 0.041 0.000 1.012 339 I CA -0.126 61.179 61.300 0.008 0.000 1.195 339 I CB 0.592 38.621 38.000 0.048 0.000 1.350 339 I HN 0.275 nan 8.210 nan 0.000 0.464 340 M N 3.747 123.380 119.600 0.054 0.000 2.649 340 M HA 0.417 4.897 4.480 0.000 0.000 0.294 340 M C -0.269 176.083 176.300 0.086 0.000 1.206 340 M CA -0.860 54.474 55.300 0.056 0.000 0.928 340 M CB 1.015 33.625 32.600 0.017 0.000 1.571 340 M HN 0.464 nan 8.290 nan 0.000 0.501 341 D N -0.219 120.213 120.400 0.054 0.000 2.411 341 D HA 0.256 4.896 4.640 0.000 0.000 0.251 341 D C 1.040 177.358 176.300 0.029 0.000 1.201 341 D CA -0.577 53.461 54.000 0.063 0.000 0.996 341 D CB 0.661 41.493 40.800 0.054 0.000 1.101 341 D HN 0.535 nan 8.370 nan 0.000 0.504 342 L N -0.782 120.476 121.223 0.057 0.000 2.089 342 L HA -0.222 4.118 4.340 0.000 0.000 0.213 342 L C 1.753 178.511 176.870 -0.188 0.000 1.079 342 L CA 1.681 56.535 54.840 0.023 0.000 0.758 342 L CB -0.316 41.785 42.059 0.069 0.000 0.891 342 L HN 0.505 nan 8.230 nan 0.000 0.433 343 E N -0.639 119.471 120.200 -0.152 0.000 2.463 343 E HA -0.012 4.338 4.350 0.000 0.000 0.193 343 E C 0.011 176.477 176.600 -0.223 0.000 1.041 343 E CA -0.137 56.146 56.400 -0.194 0.000 0.879 343 E CB 0.368 29.986 29.700 -0.136 0.000 0.997 343 E HN 0.307 nan 8.360 nan 0.000 0.478 344 K N 0.273 120.540 120.400 -0.222 0.000 3.129 344 K HA -0.283 4.037 4.320 0.000 0.000 0.273 344 K C 0.975 177.482 176.600 -0.155 0.000 1.123 344 K CA 0.709 56.892 56.287 -0.174 0.000 0.800 344 K CB -1.056 31.326 32.500 -0.195 0.000 1.238 344 K HN 0.136 nan 8.250 nan 0.000 0.492 345 R N 0.363 120.737 120.500 -0.211 0.000 2.087 345 R HA 0.052 4.392 4.340 0.000 0.000 0.213 345 R C 0.510 176.612 176.300 -0.330 0.000 1.137 345 R CA 0.338 56.234 56.100 -0.339 0.000 1.022 345 R CB 0.392 30.365 30.300 -0.545 0.000 0.920 345 R HN 0.248 nan 8.270 nan 0.000 0.451 346 H N -0.248 118.816 119.070 -0.009 0.000 2.616 346 H HA 0.297 4.853 4.556 0.000 0.000 0.353 346 H C -0.785 174.547 175.328 0.006 0.000 1.170 346 H CA -0.885 55.163 56.048 0.000 0.000 1.212 346 H CB 1.805 31.570 29.762 0.004 0.000 1.653 346 H HN -0.109 nan 8.280 nan 0.000 0.537 347 V N 2.990 122.992 119.914 0.146 0.000 2.583 347 V HA 0.051 4.171 4.120 0.000 0.000 0.287 347 V C 1.202 177.342 176.094 0.077 0.000 1.051 347 V CA 0.109 62.459 62.300 0.085 0.000 1.010 347 V CB 0.760 32.621 31.823 0.063 0.000 0.988 347 V HN 0.612 nan 8.190 nan 0.000 0.478 348 L N 3.377 124.639 121.223 0.065 0.000 2.803 348 L HA 0.449 4.789 4.340 0.000 0.000 0.246 348 L C 1.030 177.922 176.870 0.037 0.000 1.100 348 L CA 0.449 55.322 54.840 0.054 0.000 0.919 348 L CB 0.573 42.671 42.059 0.064 0.000 1.285 348 L HN 0.763 nan 8.230 nan 0.000 0.522 349 G N 0.761 109.585 108.800 0.040 0.000 2.537 349 G HA2 0.633 4.593 3.960 0.000 0.000 0.308 349 G HA3 0.633 4.593 3.960 0.000 0.000 0.308 349 G C -1.044 173.878 174.900 0.036 0.000 1.237 349 G CA -0.553 44.562 45.100 0.026 0.000 0.968 349 G HN 0.041 nan 8.290 nan 0.000 0.481 350 R N -0.157 120.350 120.500 0.011 0.000 2.832 350 R HA 0.691 5.031 4.340 0.000 0.000 0.271 350 R C -0.946 175.348 176.300 -0.010 0.000 0.996 350 R CA -0.912 55.190 56.100 0.004 0.000 0.977 350 R CB 1.573 31.860 30.300 -0.022 0.000 1.168 350 R HN 0.335 nan 8.270 nan 0.000 0.482 351 L N 1.867 123.071 121.223 -0.031 0.000 2.375 351 L HA 0.228 4.568 4.340 0.000 0.000 0.271 351 L C 0.978 177.794 176.870 -0.090 0.000 1.107 351 L CA -0.626 54.153 54.840 -0.102 0.000 0.806 351 L CB 1.071 43.033 42.059 -0.161 0.000 1.146 351 L HN 0.675 nan 8.230 nan 0.000 0.447 352 I N -0.163 120.353 120.570 -0.089 0.000 3.039 352 I HA 0.002 4.172 4.170 0.000 0.000 0.270 352 I C 1.154 177.221 176.117 -0.084 0.000 1.150 352 I CA 0.752 62.010 61.300 -0.070 0.000 1.448 352 I CB -0.316 37.697 38.000 0.022 0.000 1.197 352 I HN 0.509 nan 8.210 nan 0.000 0.450 353 T N 5.054 119.601 114.554 -0.013 0.000 4.098 353 T HA 0.236 4.586 4.350 0.000 0.000 0.291 353 T C 0.586 175.238 174.700 -0.079 0.000 1.440 353 T CA -0.144 61.977 62.100 0.034 0.000 1.164 353 T CB -0.811 68.048 68.868 -0.015 0.000 1.313 353 T HN 0.146 nan 8.240 nan 0.000 0.951 354 V N 0.469 120.338 119.914 -0.076 0.000 2.901 354 V HA 0.196 4.316 4.120 0.000 0.000 0.307 354 V C 0.755 176.829 176.094 -0.034 0.000 1.084 354 V CA -0.947 61.313 62.300 -0.067 0.000 1.184 354 V CB -0.339 31.452 31.823 -0.054 0.000 0.941 354 V HN 0.782 nan 8.190 nan 0.000 0.493 355 N N 1.622 120.305 118.700 -0.029 0.000 2.681 355 N HA -0.105 4.635 4.740 0.000 0.000 0.259 355 N C -2.692 172.824 175.510 0.009 0.000 1.066 355 N CA 0.645 53.697 53.050 0.003 0.000 0.717 355 N CB -1.084 37.419 38.487 0.028 0.000 0.885 355 N HN 0.823 nan 8.380 nan 0.000 0.547 356 P HA 0.230 nan 4.420 nan 0.000 0.271 356 P C -0.133 177.175 177.300 0.014 0.000 1.233 356 P CA 0.068 63.140 63.100 -0.047 0.000 0.764 356 P CB 0.300 31.913 31.700 -0.145 0.000 0.825 357 I N 0.463 121.062 120.570 0.048 0.000 2.619 357 I HA 0.529 4.699 4.170 0.000 0.000 0.292 357 I C -0.772 175.376 176.117 0.051 0.000 1.100 357 I CA -1.407 59.939 61.300 0.077 0.000 1.043 357 I CB 2.164 40.267 38.000 0.171 0.000 1.239 357 I HN -0.105 nan 8.210 nan 0.000 0.420 358 V N 4.439 124.353 119.914 0.000 0.000 2.953 358 V HA 0.331 4.451 4.120 0.000 0.000 0.304 358 V C 0.851 176.923 176.094 -0.037 0.000 1.073 358 V CA 0.107 62.398 62.300 -0.014 0.000 1.064 358 V CB 1.210 32.969 31.823 -0.106 0.000 1.047 358 V HN 1.037 nan 8.190 nan 0.000 0.478 359 T N 1.170 115.718 114.554 -0.010 0.000 3.048 359 T HA 0.225 4.575 4.350 0.000 0.000 0.254 359 T C 0.116 174.807 174.700 -0.015 0.000 0.942 359 T CA 0.108 62.198 62.100 -0.017 0.000 0.931 359 T CB 0.325 69.206 68.868 0.022 0.000 1.220 359 T HN 0.742 nan 8.240 nan 0.000 0.503 360 E N 0.959 121.165 120.200 0.010 0.000 2.278 360 E HA 0.342 4.692 4.350 0.000 0.000 0.272 360 E C -0.171 176.452 176.600 0.038 0.000 0.890 360 E CA -0.405 56.005 56.400 0.017 0.000 0.770 360 E CB 2.315 32.026 29.700 0.019 0.000 1.212 360 E HN -0.119 nan 8.360 nan 0.000 0.415 361 K N 1.555 121.979 120.400 0.041 0.000 2.108 361 K HA -0.241 4.079 4.320 0.000 0.000 0.219 361 K C 0.562 177.187 176.600 0.042 0.000 1.054 361 K CA 2.129 58.447 56.287 0.052 0.000 0.945 361 K CB 0.054 32.558 32.500 0.008 0.000 0.728 361 K HN 0.435 nan 8.250 nan 0.000 0.462 362 D N -0.481 119.935 120.400 0.027 0.000 2.427 362 D HA 0.042 4.682 4.640 0.000 0.000 0.224 362 D C -0.541 175.778 176.300 0.033 0.000 1.157 362 D CA 0.151 54.166 54.000 0.025 0.000 0.828 362 D CB 0.478 41.286 40.800 0.015 0.000 0.974 362 D HN 0.028 nan 8.370 nan 0.000 0.498 363 S N 1.792 117.517 115.700 0.041 0.000 2.474 363 S HA 0.394 4.864 4.470 0.000 0.000 0.320 363 S C -2.555 172.068 174.600 0.039 0.000 1.067 363 S CA -1.562 56.659 58.200 0.036 0.000 1.127 363 S CB 0.870 64.094 63.200 0.040 0.000 0.971 363 S HN -0.198 nan 8.310 nan 0.000 0.472 364 P HA 0.104 nan 4.420 nan 0.000 0.267 364 P C -1.152 176.158 177.300 0.016 0.000 1.201 364 P CA -0.286 62.831 63.100 0.027 0.000 0.775 364 P CB 0.523 32.214 31.700 -0.015 0.000 0.854 365 V N 2.747 122.686 119.914 0.042 0.000 2.540 365 V HA 0.295 4.415 4.120 0.000 0.000 0.302 365 V C -0.101 175.980 176.094 -0.021 0.000 1.035 365 V CA -0.569 61.740 62.300 0.016 0.000 0.873 365 V CB 1.769 33.621 31.823 0.049 0.000 0.992 365 V HN 0.467 nan 8.190 nan 0.000 0.428 366 N N 4.603 123.268 118.700 -0.059 0.000 2.438 366 N HA 0.613 5.353 4.740 0.000 0.000 0.282 366 N C -1.138 174.302 175.510 -0.117 0.000 1.037 366 N CA -0.579 52.418 53.050 -0.088 0.000 0.942 366 N CB 1.281 39.700 38.487 -0.114 0.000 1.136 366 N HN 0.421 nan 8.380 nan 0.000 0.481 367 I N 1.395 121.882 120.570 -0.140 0.000 2.439 367 I HA 0.252 4.422 4.170 0.000 0.000 0.285 367 I C 0.027 176.025 176.117 -0.199 0.000 1.021 367 I CA -0.560 60.601 61.300 -0.232 0.000 1.091 367 I CB 1.303 39.044 38.000 -0.432 0.000 1.242 367 I HN 0.624 nan 8.210 nan 0.000 0.439 368 E N 4.818 124.933 120.200 -0.143 0.000 2.231 368 E HA 0.782 5.132 4.350 0.000 0.000 0.277 368 E C -1.148 175.384 176.600 -0.113 0.000 0.999 368 E CA -0.483 55.869 56.400 -0.080 0.000 0.827 368 E CB 1.940 31.662 29.700 0.037 0.000 1.101 368 E HN 0.791 nan 8.360 nan 0.000 0.393 369 A N 3.741 126.504 122.820 -0.096 0.000 2.594 369 A HA 0.404 4.724 4.320 0.000 0.000 0.291 369 A C -1.311 176.226 177.584 -0.079 0.000 1.105 369 A CA -0.728 51.261 52.037 -0.080 0.000 0.694 369 A CB 1.747 20.741 19.000 -0.010 0.000 1.291 369 A HN 0.716 nan 8.150 nan 0.000 0.410 370 E N 1.809 121.963 120.200 -0.077 0.000 2.121 370 E HA 0.417 4.767 4.350 0.000 0.000 0.255 370 E C -2.451 174.093 176.600 -0.093 0.000 0.906 370 E CA -2.010 54.319 56.400 -0.118 0.000 0.745 370 E CB 1.216 30.823 29.700 -0.155 0.000 1.155 370 E HN 0.508 nan 8.360 nan 0.000 0.424 371 P HA 0.261 nan 4.420 nan 0.000 0.277 371 P C -2.656 174.583 177.300 -0.102 0.000 1.271 371 P CA -1.502 61.573 63.100 -0.041 0.000 0.795 371 P CB 0.649 32.368 31.700 0.031 0.000 1.101 372 P HA 0.258 nan 4.420 nan 0.000 0.278 372 P C -0.365 176.835 177.300 -0.166 0.000 1.258 372 P CA -0.430 62.622 63.100 -0.080 0.000 0.811 372 P CB 0.499 32.206 31.700 0.013 0.000 1.063 373 F N 0.437 120.334 119.950 -0.088 0.000 2.553 373 F HA 0.373 4.900 4.527 -0.000 0.000 0.356 373 F C 1.873 177.503 175.800 -0.282 0.000 1.142 373 F CA 2.176 60.071 58.000 -0.175 0.000 1.322 373 F CB -0.439 38.487 39.000 -0.122 0.000 1.126 373 F HN 0.769 nan 8.300 nan 0.000 0.599 374 G N 2.395 110.925 108.800 -0.450 0.000 2.584 374 G HA2 -0.200 3.760 3.960 0.000 0.000 0.229 374 G HA3 -0.200 3.760 3.960 0.000 0.000 0.229 374 G C -1.013 173.540 174.900 -0.577 0.000 1.320 374 G CA -0.673 44.011 45.100 -0.694 0.000 0.891 374 G HN 0.602 nan 8.290 nan 0.000 0.573 375 D N 0.878 121.228 120.400 -0.084 0.000 2.362 375 D HA 0.548 5.188 4.640 0.000 0.000 0.242 375 D C 0.818 177.180 176.300 0.104 0.000 1.132 375 D CA 1.313 55.378 54.000 0.108 0.000 0.907 375 D CB 1.288 42.225 40.800 0.228 0.000 1.195 375 D HN 1.375 nan 8.370 nan 0.000 0.429 376 S N 0.066 115.870 115.700 0.173 0.000 2.611 376 S HA 0.382 4.852 4.470 0.000 0.000 0.270 376 S C -1.715 173.041 174.600 0.259 0.000 1.131 376 S CA -0.994 57.333 58.200 0.211 0.000 0.826 376 S CB 0.629 63.918 63.200 0.148 0.000 1.095 376 S HN 0.307 nan 8.310 nan 0.000 0.461 377 Y N 0.692 121.022 120.300 0.051 0.000 2.393 377 Y HA 0.645 5.195 4.550 0.000 0.000 0.341 377 Y C -0.255 175.620 175.900 -0.041 0.000 0.988 377 Y CA -1.308 56.805 58.100 0.023 0.000 1.078 377 Y CB 1.466 39.925 38.460 -0.002 0.000 1.203 377 Y HN 0.635 nan 8.280 nan 0.000 0.453 378 I N 5.866 126.412 120.570 -0.040 0.000 2.306 378 I HA 0.183 4.353 4.170 0.000 0.000 0.288 378 I C -0.714 175.261 176.117 -0.237 0.000 1.036 378 I CA -0.971 60.205 61.300 -0.208 0.000 1.221 378 I CB 0.236 38.087 38.000 -0.247 0.000 1.385 378 I HN 0.364 nan 8.210 nan 0.000 0.472 379 I N 7.944 128.344 120.570 -0.283 0.000 2.304 379 I HA 0.342 4.512 4.170 0.000 0.000 0.291 379 I C 0.066 175.967 176.117 -0.360 0.000 1.018 379 I CA -0.438 60.736 61.300 -0.209 0.000 1.260 379 I CB 0.659 38.600 38.000 -0.099 0.000 1.390 379 I HN 0.150 nan 8.210 nan 0.000 0.475 380 I N 5.261 125.672 120.570 -0.265 0.000 2.465 380 I HA 0.751 4.921 4.170 0.000 0.000 0.291 380 I C 0.638 176.688 176.117 -0.112 0.000 1.014 380 I CA -0.490 60.643 61.300 -0.280 0.000 1.093 380 I CB 0.707 38.534 38.000 -0.289 0.000 1.267 380 I HN 0.715 nan 8.210 nan 0.000 0.431 381 G N 4.564 113.310 108.800 -0.090 0.000 2.796 381 G HA2 -0.008 3.952 3.960 0.000 0.000 0.571 381 G HA3 -0.008 3.952 3.960 0.000 0.000 0.571 381 G C -1.066 173.917 174.900 0.138 0.000 1.370 381 G CA -0.809 44.402 45.100 0.185 0.000 0.856 381 G HN 0.519 nan 8.290 nan 0.000 0.538 382 V N 0.802 120.825 119.914 0.181 0.000 2.732 382 V HA 0.479 4.599 4.120 0.000 0.000 0.310 382 V C 1.709 177.860 176.094 0.094 0.000 1.053 382 V CA 0.606 62.974 62.300 0.113 0.000 0.957 382 V CB 1.433 33.321 31.823 0.109 0.000 1.018 382 V HN 1.135 nan 8.190 nan 0.000 0.452 383 E N 2.145 122.382 120.200 0.062 0.000 2.755 383 E HA -0.271 4.079 4.350 0.000 0.000 0.241 383 E C -1.293 175.337 176.600 0.049 0.000 0.977 383 E CA 2.363 58.792 56.400 0.048 0.000 1.398 383 E CB -0.988 28.734 29.700 0.035 0.000 1.343 383 E HN 0.636 nan 8.360 nan 0.000 0.482 384 P HA 0.052 nan 4.420 nan 0.000 0.257 384 P C -0.353 176.975 177.300 0.047 0.000 1.359 384 P CA 1.453 64.576 63.100 0.038 0.000 1.239 384 P CB 0.003 31.721 31.700 0.030 0.000 1.549 385 G N 1.955 110.783 108.800 0.046 0.000 2.165 385 G HA2 -0.262 3.698 3.960 0.000 0.000 0.226 385 G HA3 -0.262 3.698 3.960 0.000 0.000 0.226 385 G C 0.038 174.987 174.900 0.081 0.000 1.035 385 G CA -0.553 44.579 45.100 0.053 0.000 0.744 385 G HN 0.576 nan 8.290 nan 0.000 0.501 386 Q N -0.111 119.735 119.800 0.076 0.000 2.289 386 Q HA 0.435 4.775 4.340 0.000 0.000 0.273 386 Q C 0.265 176.304 176.000 0.065 0.000 1.029 386 Q CA -0.702 55.151 55.803 0.082 0.000 0.896 386 Q CB 0.284 29.057 28.738 0.059 0.000 1.182 386 Q HN 0.197 nan 8.270 nan 0.000 0.385 387 L N 4.993 126.252 121.223 0.060 0.000 2.410 387 L HA 0.129 4.469 4.340 0.000 0.000 0.273 387 L C -0.170 176.706 176.870 0.011 0.000 1.144 387 L CA 0.892 55.751 54.840 0.032 0.000 0.863 387 L CB 0.647 42.715 42.059 0.016 0.000 1.140 387 L HN 0.593 nan 8.230 nan 0.000 0.463 388 K N 6.086 126.512 120.400 0.044 0.000 2.579 388 K HA 0.464 4.784 4.320 0.000 0.000 0.225 388 K C -1.172 175.436 176.600 0.013 0.000 0.992 388 K CA -0.379 55.974 56.287 0.111 0.000 1.018 388 K CB 0.986 33.620 32.500 0.224 0.000 1.249 388 K HN 0.405 nan 8.250 nan 0.000 0.489 389 L N 2.997 124.164 121.223 -0.094 0.000 2.275 389 L HA 0.313 4.653 4.340 0.000 0.000 0.288 389 L C 0.045 176.702 176.870 -0.354 0.000 1.046 389 L CA -0.997 53.742 54.840 -0.167 0.000 0.805 389 L CB 0.633 42.639 42.059 -0.089 0.000 1.193 389 L HN 0.564 nan 8.230 nan 0.000 0.426 390 N N 2.009 120.433 118.700 -0.460 0.000 2.524 390 N HA 0.405 5.145 4.740 0.000 0.000 0.283 390 N C -1.130 174.372 175.510 -0.014 0.000 1.142 390 N CA -0.720 52.006 53.050 -0.539 0.000 0.984 390 N CB 1.437 39.573 38.487 -0.584 0.000 1.155 390 N HN 0.669 nan 8.380 nan 0.000 0.467 391 W N 2.592 123.793 121.300 -0.165 0.000 3.217 391 W HA 0.560 5.220 4.660 0.000 0.000 0.323 391 W C -2.286 174.270 176.519 0.063 0.000 1.216 391 W CA -1.043 56.277 57.345 -0.042 0.000 1.194 391 W CB 1.510 30.931 29.460 -0.065 0.000 1.397 391 W HN 0.483 nan 8.180 nan 0.000 0.537 392 F N 5.223 124.505 119.950 -1.113 0.000 2.547 392 F HA 0.448 4.975 4.527 0.000 0.000 0.316 392 F C -0.682 174.588 175.800 -0.883 0.000 1.121 392 F CA -0.700 56.885 58.000 -0.691 0.000 0.911 392 F CB 1.508 40.239 39.000 -0.448 0.000 1.179 392 F HN 0.266 nan 8.300 nan 0.000 0.443 393 K N 5.312 125.171 120.400 -0.901 0.000 2.208 393 K HA 0.395 4.715 4.320 0.000 0.000 0.247 393 K C -0.191 176.223 176.600 -0.309 0.000 0.953 393 K CA -0.551 55.488 56.287 -0.413 0.000 0.837 393 K CB 1.227 33.601 32.500 -0.210 0.000 1.131 393 K HN 0.703 nan 8.250 nan 0.000 0.431 394 K N 0.000 120.379 120.400 -0.035 0.000 2.780 394 K HA 0.000 4.320 4.320 0.000 0.000 0.191 394 K CA 0.000 56.366 56.287 0.131 0.000 0.838 394 K CB 0.000 32.700 32.500 0.333 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543