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 3ci5_1_A DATA FIRST_RESID 4 DATA SEQUENCE DVQALVIDNG SGMCKAGFAG DDAPRAVFPS IVGRPRHTGX XXXMGQKDSX DATA SEQUENCE VGDEAQSKRG ILTLKYPIEX GIVTNWDDME KIWHHTFYNE LRVAPEEHPV DATA SEQUENCE LLTEAPLNPK ANREKMTQIM FETFNTPAMY VAIQAVLSLY ASGRTTGIVM DATA SEQUENCE DSGDGVSHTV PIYEGYALPH AILRLDLAGR DLTDYMMKIL TERGYSFTTT DATA SEQUENCE AEREIVRDIK EKLAYVALDF EAEMQTAASS SALEKSYELP DGQVITIGNE DATA SEQUENCE RFRCPEALFQ PSFLGMESAG IHETTYNSIM KCDVDIRKDL YGNVVLSGGT DATA SEQUENCE TMFPGIADRM NKELTALAPS TMKIKIIAPP ERKYSVWIGG SILASLSTFQ DATA SEQUENCE QMWISKEEYD ESGPSIVHRK CF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.304 176.300 0.007 0.000 2.045 4 D CA 0.000 54.006 54.000 0.009 0.000 0.868 4 D CB 0.000 40.808 40.800 0.013 0.000 0.688 5 V N 0.987 120.910 119.914 0.015 0.000 2.465 5 V HA 0.583 4.715 4.120 0.020 0.000 0.279 5 V C -0.515 175.623 176.094 0.073 0.000 1.045 5 V CA -0.385 61.915 62.300 -0.001 0.000 0.938 5 V CB 1.027 32.827 31.823 -0.038 0.000 0.986 5 V HN 0.443 nan 8.190 nan 0.000 0.467 6 Q N 3.775 123.647 119.800 0.120 0.000 2.340 6 Q HA 0.651 5.003 4.340 0.020 0.000 0.259 6 Q C -0.246 175.954 176.000 0.334 0.000 0.964 6 Q CA -0.115 55.837 55.803 0.248 0.000 0.900 6 Q CB 1.332 30.262 28.738 0.319 0.000 1.228 6 Q HN 0.963 nan 8.270 nan 0.000 0.449 7 A N 4.692 127.679 122.820 0.277 0.000 2.322 7 A HA 0.646 4.978 4.320 0.020 0.000 0.269 7 A C -0.781 176.917 177.584 0.190 0.000 1.094 7 A CA -0.498 51.697 52.037 0.265 0.000 0.807 7 A CB 0.438 19.723 19.000 0.476 0.000 1.047 7 A HN 0.814 nan 8.150 nan 0.000 0.487 8 L N 1.124 122.408 121.223 0.102 0.000 2.334 8 L HA 0.655 5.007 4.340 0.020 0.000 0.272 8 L C -0.850 176.036 176.870 0.026 0.000 1.020 8 L CA -0.963 53.858 54.840 -0.031 0.000 0.812 8 L CB 1.820 43.811 42.059 -0.113 0.000 1.264 8 L HN 0.382 nan 8.230 nan 0.000 0.439 9 V N 3.546 123.456 119.914 -0.007 0.000 2.483 9 V HA 0.460 4.592 4.120 0.020 0.000 0.297 9 V C -0.466 175.706 176.094 0.129 0.000 1.027 9 V CA -0.406 61.858 62.300 -0.059 0.000 0.855 9 V CB 2.088 33.622 31.823 -0.482 0.000 0.995 9 V HN 0.403 nan 8.190 nan 0.000 0.424 10 I N 3.357 123.982 120.570 0.092 0.000 2.410 10 I HA 0.444 4.626 4.170 0.020 0.000 0.286 10 I C -0.672 175.546 176.117 0.169 0.000 1.009 10 I CA -0.528 60.861 61.300 0.148 0.000 1.111 10 I CB 1.688 39.723 38.000 0.058 0.000 1.262 10 I HN 0.580 nan 8.210 nan 0.000 0.443 11 D N 5.475 126.015 120.400 0.233 0.000 2.454 11 D HA 0.235 4.887 4.640 0.020 0.000 0.225 11 D C -0.337 176.029 176.300 0.110 0.000 1.081 11 D CA -0.293 53.814 54.000 0.177 0.000 0.864 11 D CB 0.393 41.338 40.800 0.241 0.000 1.040 11 D HN 0.369 nan 8.370 nan 0.000 0.517 12 N N 2.428 121.195 118.700 0.112 0.000 2.482 12 N HA 0.418 5.170 4.740 0.020 0.000 0.242 12 N C 0.255 175.766 175.510 0.002 0.000 1.100 12 N CA -0.405 52.676 53.050 0.052 0.000 0.946 12 N CB 1.301 39.855 38.487 0.112 0.000 1.227 12 N HN 0.398 nan 8.380 nan 0.000 0.508 13 G N -0.006 108.770 108.800 -0.039 0.000 2.507 13 G HA2 0.086 4.058 3.960 0.020 0.000 0.271 13 G HA3 0.086 4.058 3.960 0.020 0.000 0.271 13 G C 0.748 175.617 174.900 -0.052 0.000 1.189 13 G CA -0.633 44.445 45.100 -0.037 0.000 0.859 13 G HN 0.443 nan 8.290 nan 0.000 0.542 14 S N 0.785 116.466 115.700 -0.031 0.000 2.383 14 S HA -0.118 4.364 4.470 0.020 0.000 0.229 14 S C 2.275 176.880 174.600 0.008 0.000 1.030 14 S CA 1.531 59.719 58.200 -0.020 0.000 1.002 14 S CB -0.096 63.093 63.200 -0.017 0.000 0.829 14 S HN 0.812 nan 8.310 nan 0.000 0.467 15 G N -0.121 108.675 108.800 -0.007 0.000 2.641 15 G HA2 0.313 4.285 3.960 0.020 0.000 0.207 15 G HA3 0.313 4.285 3.960 0.020 0.000 0.207 15 G C 0.279 175.162 174.900 -0.027 0.000 1.137 15 G CA -0.027 45.084 45.100 0.017 0.000 0.824 15 G HN 0.241 nan 8.290 nan 0.000 0.547 16 M N 0.670 120.222 119.600 -0.080 0.000 2.327 16 M HA 0.382 4.874 4.480 0.020 0.000 0.298 16 M C -1.303 174.857 176.300 -0.234 0.000 1.065 16 M CA -0.845 54.363 55.300 -0.153 0.000 0.916 16 M CB 1.469 34.011 32.600 -0.098 0.000 1.630 16 M HN -0.087 nan 8.290 nan 0.000 0.442 17 C N 3.029 122.035 119.300 -0.490 0.000 2.452 17 C HA 0.524 4.997 4.460 0.020 0.000 0.379 17 C C 0.439 175.147 174.990 -0.472 0.000 1.275 17 C CA -0.467 58.223 59.018 -0.546 0.000 2.056 17 C CB 0.233 27.417 27.740 -0.928 0.000 2.506 17 C HN 0.664 nan 8.230 nan 0.000 0.560 18 K N 2.294 122.588 120.400 -0.176 0.000 2.450 18 K HA 0.715 5.048 4.320 0.020 0.000 0.257 18 K C -0.603 175.993 176.600 -0.007 0.000 0.953 18 K CA 0.218 56.438 56.287 -0.111 0.000 0.844 18 K CB 1.552 34.066 32.500 0.023 0.000 1.103 18 K HN 0.789 nan 8.250 nan 0.000 0.429 19 A N 1.715 124.485 122.820 -0.082 0.000 2.435 19 A HA 0.952 5.284 4.320 0.020 0.000 0.304 19 A C -0.355 177.203 177.584 -0.044 0.000 1.064 19 A CA -0.233 51.844 52.037 0.065 0.000 0.727 19 A CB 1.689 20.729 19.000 0.066 0.000 1.284 19 A HN 0.723 nan 8.150 nan 0.000 0.415 20 G N -0.420 108.461 108.800 0.136 0.000 2.428 20 G HA2 0.537 4.509 3.960 0.020 0.000 0.305 20 G HA3 0.537 4.509 3.960 0.020 0.000 0.305 20 G C -1.795 173.054 174.900 -0.085 0.000 1.260 20 G CA -0.588 44.523 45.100 0.018 0.000 0.853 20 G HN 0.574 nan 8.290 nan 0.000 0.480 21 F N 1.487 121.659 119.950 0.371 0.000 2.458 21 F HA 0.685 5.225 4.527 0.021 0.000 0.336 21 F C 0.954 176.870 175.800 0.193 0.000 1.114 21 F CA -0.283 57.839 58.000 0.205 0.000 0.987 21 F CB 2.073 41.142 39.000 0.116 0.000 1.130 21 F HN 0.653 nan 8.300 nan 0.000 0.458 22 A N 2.077 125.013 122.820 0.194 0.000 2.546 22 A HA 0.416 4.748 4.320 0.020 0.000 0.243 22 A C 1.264 178.903 177.584 0.092 0.000 1.063 22 A CA 0.865 52.914 52.037 0.020 0.000 0.757 22 A CB -0.714 18.267 19.000 -0.032 0.000 0.991 22 A HN 1.619 nan 8.150 nan 0.000 0.503 23 G N 2.014 110.831 108.800 0.028 0.000 2.213 23 G HA2 -0.179 3.793 3.960 0.020 0.000 0.236 23 G HA3 -0.179 3.793 3.960 0.020 0.000 0.236 23 G C -0.067 174.903 174.900 0.116 0.000 0.991 23 G CA 0.304 45.437 45.100 0.054 0.000 0.629 23 G HN 0.814 nan 8.290 nan 0.000 0.517 24 D N 0.937 121.474 120.400 0.230 0.000 2.313 24 D HA 0.438 5.091 4.640 0.020 0.000 0.247 24 D C 1.253 177.747 176.300 0.325 0.000 1.094 24 D CA 0.172 54.332 54.000 0.266 0.000 0.925 24 D CB 0.996 42.006 40.800 0.350 0.000 1.188 24 D HN 0.294 nan 8.370 nan 0.000 0.430 25 D N -0.423 120.101 120.400 0.207 0.000 2.355 25 D HA 0.133 4.785 4.640 0.020 0.000 0.218 25 D C -0.133 176.295 176.300 0.214 0.000 1.004 25 D CA -0.162 53.960 54.000 0.203 0.000 0.880 25 D CB 0.182 41.042 40.800 0.101 0.000 0.911 25 D HN 0.266 nan 8.370 nan 0.000 0.528 26 A N 0.327 123.187 122.820 0.067 0.000 2.594 26 A HA 0.602 4.934 4.320 0.020 0.000 0.295 26 A C -2.941 174.026 177.584 -1.029 0.000 1.071 26 A CA -1.487 50.321 52.037 -0.381 0.000 0.685 26 A CB 1.476 20.279 19.000 -0.330 0.000 1.285 26 A HN -0.076 nan 8.150 nan 0.000 0.405 27 P HA 0.166 nan 4.420 nan 0.000 0.271 27 P C 0.237 177.135 177.300 -0.670 0.000 1.216 27 P CA -0.149 62.011 63.100 -1.567 0.000 0.771 27 P CB 0.756 31.552 31.700 -1.508 0.000 0.864 28 R N 1.804 122.091 120.500 -0.356 0.000 2.115 28 R HA 0.088 4.440 4.340 0.020 0.000 0.226 28 R C 0.747 176.976 176.300 -0.118 0.000 1.100 28 R CA 0.855 56.875 56.100 -0.134 0.000 0.980 28 R CB -0.328 30.013 30.300 0.067 0.000 0.875 28 R HN 0.570 nan 8.270 nan 0.000 0.445 29 A N 0.778 123.525 122.820 -0.123 0.000 2.359 29 A HA 0.561 4.893 4.320 0.020 0.000 0.303 29 A C -0.960 176.654 177.584 0.049 0.000 1.066 29 A CA -0.518 51.538 52.037 0.032 0.000 0.730 29 A CB 1.974 21.052 19.000 0.130 0.000 1.211 29 A HN -0.056 nan 8.150 nan 0.000 0.439 30 V N 3.537 123.505 119.914 0.090 0.000 2.482 30 V HA 0.739 4.871 4.120 0.020 0.000 0.295 30 V C -0.958 175.225 176.094 0.148 0.000 1.026 30 V CA -0.345 61.964 62.300 0.015 0.000 0.856 30 V CB 0.614 32.425 31.823 -0.020 0.000 1.001 30 V HN 0.963 nan 8.190 nan 0.000 0.424 31 F N 3.888 123.838 119.950 0.001 0.000 2.668 31 F HA 0.875 5.410 4.527 0.014 0.000 0.309 31 F C -3.197 172.598 175.800 -0.008 0.000 1.117 31 F CA -3.085 54.917 58.000 0.003 0.000 0.951 31 F CB 1.482 40.493 39.000 0.019 0.000 1.323 31 F HN 0.225 nan 8.300 nan 0.000 0.451 32 P HA 0.048 nan 4.420 nan 0.000 0.268 32 P C -0.173 177.123 177.300 -0.007 0.000 1.204 32 P CA 0.013 63.122 63.100 0.016 0.000 0.768 32 P CB 1.186 32.908 31.700 0.036 0.000 0.842 33 S N 3.668 119.308 115.700 -0.100 0.000 4.139 33 S HA 0.303 4.785 4.470 0.020 0.000 0.215 33 S C 0.192 174.688 174.600 -0.172 0.000 1.390 33 S CA -0.558 57.572 58.200 -0.117 0.000 0.885 33 S CB -1.905 61.218 63.200 -0.128 0.000 1.560 33 S HN 0.303 nan 8.310 nan 0.000 0.449 34 I N -0.058 120.391 120.570 -0.201 0.000 2.686 34 I HA 0.735 4.917 4.170 0.020 0.000 0.295 34 I C -1.141 174.821 176.117 -0.259 0.000 1.114 34 I CA -1.234 59.831 61.300 -0.392 0.000 1.038 34 I CB 2.272 39.938 38.000 -0.556 0.000 1.238 34 I HN -0.096 nan 8.210 nan 0.000 0.420 35 V N 3.914 123.671 119.914 -0.261 0.000 2.448 35 V HA 0.780 4.913 4.120 0.020 0.000 0.295 35 V C 0.525 176.518 176.094 -0.168 0.000 1.025 35 V CA -0.301 61.892 62.300 -0.179 0.000 0.859 35 V CB 1.600 33.345 31.823 -0.130 0.000 0.988 35 V HN 0.992 nan 8.190 nan 0.000 0.431 36 G N 4.195 112.913 108.800 -0.137 0.000 2.415 36 G HA2 0.743 4.715 3.960 0.020 0.000 0.327 36 G HA3 0.743 4.715 3.960 0.020 0.000 0.327 36 G C -0.765 174.088 174.900 -0.077 0.000 1.182 36 G CA -0.685 44.351 45.100 -0.106 0.000 0.924 36 G HN 0.597 nan 8.290 nan 0.000 0.470 37 R N 1.677 122.138 120.500 -0.064 0.000 2.807 37 R HA 0.380 4.732 4.340 0.020 0.000 0.276 37 R C -2.737 173.535 176.300 -0.048 0.000 0.979 37 R CA -1.913 54.158 56.100 -0.048 0.000 0.928 37 R CB 2.449 32.725 30.300 -0.040 0.000 1.191 37 R HN 0.279 nan 8.270 nan 0.000 0.471 38 P HA -0.122 nan 4.420 nan 0.000 0.257 38 P C 0.112 177.378 177.300 -0.057 0.000 1.162 38 P CA 0.581 63.661 63.100 -0.033 0.000 0.762 38 P CB 0.417 32.111 31.700 -0.009 0.000 0.753 39 R N 3.540 123.972 120.500 -0.113 0.000 2.115 39 R HA -0.052 4.301 4.340 0.020 0.000 0.226 39 R C -0.069 176.055 176.300 -0.292 0.000 1.100 39 R CA 0.946 56.909 56.100 -0.228 0.000 0.980 39 R CB -0.335 29.771 30.300 -0.323 0.000 0.875 39 R HN 0.540 nan 8.270 nan 0.000 0.445 40 H N 0.282 119.352 119.070 0.001 0.000 2.492 40 H HA 0.183 4.770 4.556 0.051 0.000 0.345 40 H C -0.454 174.874 175.328 0.001 0.000 1.136 40 H CA -0.513 55.536 56.048 0.002 0.000 1.202 40 H CB 2.062 31.825 29.762 0.003 0.000 1.524 40 H HN 0.148 nan 8.280 nan 0.000 0.506 41 T N 0.812 115.448 114.554 0.137 0.000 3.540 41 T HA 0.379 4.741 4.350 0.020 0.000 0.269 41 T C 0.709 175.442 174.700 0.056 0.000 1.481 41 T CA -0.703 61.438 62.100 0.070 0.000 1.224 41 T CB -0.645 68.252 68.868 0.048 0.000 1.192 41 T HN 0.647 nan 8.240 nan 0.000 0.756 48 G N 2.408 111.210 108.800 0.004 0.000 2.147 48 G HA2 -0.146 3.826 3.960 0.020 0.000 0.128 48 G HA3 -0.146 3.826 3.960 0.020 0.000 0.128 48 G C 0.007 174.906 174.900 -0.001 0.000 1.026 48 G CA 0.284 45.383 45.100 -0.000 0.000 0.693 48 G HN 0.836 nan 8.290 nan 0.000 0.499 49 Q N 0.710 120.511 119.800 0.002 0.000 2.352 49 Q HA 0.230 4.582 4.340 0.020 0.000 0.212 49 Q C 0.821 176.821 176.000 0.000 0.000 0.888 49 Q CA 0.338 56.143 55.803 0.003 0.000 0.934 49 Q CB 0.108 28.849 28.738 0.006 0.000 1.093 49 Q HN 0.514 nan 8.270 nan 0.000 0.523 50 K N 1.574 121.973 120.400 -0.001 0.000 2.276 50 K HA 0.007 4.339 4.320 0.020 0.000 0.259 50 K C 0.451 177.046 176.600 -0.009 0.000 1.001 50 K CA 0.210 56.495 56.287 -0.003 0.000 0.927 50 K CB 0.511 33.010 32.500 -0.001 0.000 0.969 50 K HN 0.104 nan 8.250 nan 0.000 0.490 51 D N 0.165 120.558 120.400 -0.012 0.000 2.178 51 D HA -0.100 4.552 4.640 0.020 0.000 0.201 51 D C 0.784 177.071 176.300 -0.021 0.000 0.980 51 D CA 1.324 55.314 54.000 -0.015 0.000 0.842 51 D CB 0.291 41.079 40.800 -0.019 0.000 0.948 51 D HN 0.563 nan 8.370 nan 0.000 0.472 55 G N 2.777 111.456 108.800 -0.201 0.000 2.528 55 G HA2 -0.216 3.756 3.960 0.020 0.000 0.262 55 G HA3 -0.216 3.756 3.960 0.020 0.000 0.262 55 G C 0.407 175.297 174.900 -0.016 0.000 1.200 55 G CA 0.772 45.879 45.100 0.012 0.000 0.951 55 G HN 0.747 nan 8.290 nan 0.000 0.566 56 D N 0.398 120.814 120.400 0.027 0.000 2.123 56 D HA -0.089 4.563 4.640 0.020 0.000 0.196 56 D C 2.079 178.370 176.300 -0.015 0.000 0.992 56 D CA 1.658 55.672 54.000 0.023 0.000 0.833 56 D CB -0.198 40.626 40.800 0.041 0.000 0.954 56 D HN 0.631 nan 8.370 nan 0.000 0.455 57 E N 0.413 120.587 120.200 -0.042 0.000 2.106 57 E HA -0.114 4.248 4.350 0.020 0.000 0.192 57 E C 2.029 178.596 176.600 -0.055 0.000 0.984 57 E CA 0.803 57.179 56.400 -0.040 0.000 0.806 57 E CB 0.082 29.760 29.700 -0.038 0.000 0.750 57 E HN 0.164 nan 8.360 nan 0.000 0.458 58 A N 0.813 123.580 122.820 -0.089 0.000 1.902 58 A HA -0.253 4.079 4.320 0.020 0.000 0.217 58 A C 2.111 179.654 177.584 -0.068 0.000 1.181 58 A CA 1.752 53.733 52.037 -0.093 0.000 0.623 58 A CB -0.625 18.293 19.000 -0.137 0.000 0.818 58 A HN 0.291 nan 8.150 nan 0.000 0.443 59 Q N 0.333 120.100 119.800 -0.055 0.000 2.084 59 Q HA -0.117 4.235 4.340 0.020 0.000 0.202 59 Q C 2.090 178.083 176.000 -0.010 0.000 0.978 59 Q CA 2.394 58.181 55.803 -0.027 0.000 0.844 59 Q CB -0.472 28.263 28.738 -0.006 0.000 0.898 59 Q HN 0.528 nan 8.270 nan 0.000 0.426 60 S N 0.050 115.744 115.700 -0.010 0.000 2.402 60 S HA -0.023 4.459 4.470 0.020 0.000 0.229 60 S C 1.074 175.672 174.600 -0.004 0.000 1.021 60 S CA 1.103 59.302 58.200 -0.001 0.000 0.974 60 S CB -0.045 63.155 63.200 0.000 0.000 0.800 60 S HN 0.358 nan 8.310 nan 0.000 0.484 61 K N 1.410 121.801 120.400 -0.014 0.000 2.500 61 K HA 0.125 4.457 4.320 0.020 0.000 0.206 61 K C 1.610 178.199 176.600 -0.018 0.000 1.034 61 K CA -0.209 56.069 56.287 -0.015 0.000 1.179 61 K CB 0.166 32.654 32.500 -0.020 0.000 0.884 61 K HN 0.372 nan 8.250 nan 0.000 0.493 62 R N -0.219 120.272 120.500 -0.015 0.000 2.200 62 R HA -0.084 4.268 4.340 0.020 0.000 0.234 62 R C 1.774 178.066 176.300 -0.012 0.000 1.127 62 R CA 1.491 57.582 56.100 -0.015 0.000 0.989 62 R CB -0.618 29.683 30.300 0.000 0.000 0.869 62 R HN 0.107 nan 8.270 nan 0.000 0.459 63 G N 2.256 111.053 108.800 -0.004 0.000 2.471 63 G HA2 -0.146 3.826 3.960 0.020 0.000 0.219 63 G HA3 -0.146 3.826 3.960 0.020 0.000 0.219 63 G C 1.476 176.372 174.900 -0.007 0.000 1.125 63 G CA 0.883 45.984 45.100 0.001 0.000 0.775 63 G HN 0.584 nan 8.290 nan 0.000 0.548 64 I N -2.966 117.595 120.570 -0.016 0.000 4.240 64 I HA 0.511 4.693 4.170 0.020 0.000 0.331 64 I C -0.278 175.810 176.117 -0.049 0.000 1.381 64 I CA -0.353 60.934 61.300 -0.022 0.000 1.136 64 I CB 0.333 38.332 38.000 -0.002 0.000 1.137 64 I HN -0.169 nan 8.210 nan 0.000 0.411 65 L N 1.661 122.851 121.223 -0.055 0.000 2.341 65 L HA 0.545 4.897 4.340 0.020 0.000 0.267 65 L C -0.029 176.797 176.870 -0.073 0.000 1.009 65 L CA -0.796 54.006 54.840 -0.065 0.000 0.819 65 L CB 2.312 44.338 42.059 -0.056 0.000 1.323 65 L HN 0.138 nan 8.230 nan 0.000 0.425 66 T N 0.296 114.803 114.554 -0.077 0.000 2.767 66 T HA 0.620 4.982 4.350 0.020 0.000 0.288 66 T C -0.356 174.311 174.700 -0.054 0.000 0.963 66 T CA -0.669 61.394 62.100 -0.061 0.000 1.019 66 T CB 0.660 69.490 68.868 -0.063 0.000 0.923 66 T HN 0.302 nan 8.240 nan 0.000 0.468 67 L N 3.066 124.268 121.223 -0.034 0.000 2.307 67 L HA 0.585 4.937 4.340 0.020 0.000 0.282 67 L C 0.474 177.316 176.870 -0.047 0.000 1.051 67 L CA -0.902 53.889 54.840 -0.082 0.000 0.804 67 L CB 1.281 43.289 42.059 -0.085 0.000 1.197 67 L HN 0.615 nan 8.230 nan 0.000 0.431 68 K N 2.684 122.988 120.400 -0.161 0.000 2.371 68 K HA 0.494 4.826 4.320 0.020 0.000 0.251 68 K C -1.727 174.740 176.600 -0.221 0.000 0.934 68 K CA -0.798 55.454 56.287 -0.058 0.000 0.798 68 K CB 2.471 34.940 32.500 -0.051 0.000 1.204 68 K HN 0.273 nan 8.250 nan 0.000 0.427 69 Y N 2.071 122.327 120.300 -0.073 0.000 2.575 69 Y HA 0.206 4.733 4.550 -0.038 0.000 0.326 69 Y C -1.617 174.214 175.900 -0.115 0.000 0.979 69 Y CA -2.269 55.779 58.100 -0.087 0.000 1.286 69 Y CB 0.906 39.323 38.460 -0.072 0.000 1.093 69 Y HN 0.471 nan 8.280 nan 0.000 0.501 70 P HA 0.049 nan 4.420 nan 0.000 0.241 70 P C -0.063 177.125 177.300 -0.187 0.000 1.191 70 P CA 0.943 63.954 63.100 -0.147 0.000 0.771 70 P CB 0.848 32.410 31.700 -0.230 0.000 0.929 71 I N -0.015 120.481 120.570 -0.123 0.000 2.406 71 I HA 0.381 4.564 4.170 0.020 0.000 0.290 71 I C 0.340 176.421 176.117 -0.060 0.000 0.999 71 I CA -0.776 60.448 61.300 -0.125 0.000 1.124 71 I CB 1.903 39.827 38.000 -0.126 0.000 1.289 71 I HN -0.185 nan 8.210 nan 0.000 0.441 75 I N 2.372 122.940 120.570 -0.004 0.000 2.377 75 I HA 0.424 4.606 4.170 0.020 0.000 0.293 75 I C 0.524 176.575 176.117 -0.110 0.000 0.987 75 I CA -1.296 59.996 61.300 -0.013 0.000 1.185 75 I CB 1.438 39.450 38.000 0.020 0.000 1.341 75 I HN -0.240 nan 8.210 nan 0.000 0.455 76 V N 6.021 125.810 119.914 -0.210 0.000 2.529 76 V HA 0.084 4.216 4.120 0.020 0.000 0.292 76 V C 1.426 177.237 176.094 -0.472 0.000 1.028 76 V CA 0.394 62.382 62.300 -0.520 0.000 1.074 76 V CB 0.742 31.877 31.823 -1.147 0.000 0.958 76 V HN 1.002 nan 8.190 nan 0.000 0.481 77 T N -0.030 114.288 114.554 -0.393 0.000 2.985 77 T HA 0.158 4.521 4.350 0.020 0.000 0.254 77 T C 0.566 175.113 174.700 -0.256 0.000 1.021 77 T CA -0.120 61.836 62.100 -0.241 0.000 0.957 77 T CB 0.103 68.899 68.868 -0.120 0.000 1.047 77 T HN 0.501 nan 8.240 nan 0.000 0.511 78 N N -0.432 118.037 118.700 -0.384 0.000 2.558 78 N HA 0.216 4.968 4.740 0.020 0.000 0.285 78 N C -0.810 174.516 175.510 -0.307 0.000 1.112 78 N CA -0.529 52.379 53.050 -0.238 0.000 0.857 78 N CB 1.122 39.533 38.487 -0.126 0.000 1.376 78 N HN 0.249 nan 8.380 nan 0.000 0.526 79 W N 1.727 123.027 121.300 0.000 0.000 2.436 79 W HA 0.029 4.706 4.660 0.028 0.000 0.284 79 W C 1.569 178.098 176.519 0.017 0.000 1.225 79 W CA 0.155 57.508 57.345 0.013 0.000 1.271 79 W CB 0.361 29.860 29.460 0.065 0.000 1.114 79 W HN 0.486 nan 8.180 nan 0.000 0.559 80 D N 0.325 120.840 120.400 0.192 0.000 2.097 80 D HA -0.172 4.480 4.640 0.020 0.000 0.195 80 D C 1.502 177.839 176.300 0.062 0.000 0.989 80 D CA 1.558 55.633 54.000 0.124 0.000 0.827 80 D CB -0.542 40.309 40.800 0.084 0.000 0.966 80 D HN 0.111 nan 8.370 nan 0.000 0.456 81 D N -0.006 120.389 120.400 -0.009 0.000 2.144 81 D HA -0.117 4.535 4.640 0.020 0.000 0.200 81 D C 1.999 178.226 176.300 -0.121 0.000 0.978 81 D CA 0.512 54.473 54.000 -0.065 0.000 0.833 81 D CB -0.239 40.500 40.800 -0.102 0.000 0.961 81 D HN 0.115 nan 8.370 nan 0.000 0.470 82 M N 0.923 120.397 119.600 -0.211 0.000 2.117 82 M HA -0.126 4.366 4.480 0.020 0.000 0.262 82 M C 1.850 177.968 176.300 -0.304 0.000 1.065 82 M CA 1.485 56.513 55.300 -0.453 0.000 1.114 82 M CB -0.157 32.033 32.600 -0.683 0.000 1.361 82 M HN -0.082 nan 8.290 nan 0.000 0.408 83 E N -0.408 119.851 120.200 0.100 0.000 2.110 83 E HA -0.232 4.130 4.350 0.020 0.000 0.193 83 E C 1.833 178.694 176.600 0.435 0.000 0.988 83 E CA 1.343 58.016 56.400 0.455 0.000 0.804 83 E CB 0.030 29.963 29.700 0.388 0.000 0.745 83 E HN 0.528 nan 8.360 nan 0.000 0.458 84 K N 0.111 120.638 120.400 0.211 0.000 2.057 84 K HA -0.128 4.205 4.320 0.020 0.000 0.207 84 K C 2.184 178.913 176.600 0.214 0.000 1.049 84 K CA 1.191 57.595 56.287 0.195 0.000 0.931 84 K CB -0.105 32.434 32.500 0.067 0.000 0.714 84 K HN 0.236 nan 8.250 nan 0.000 0.440 85 I N -0.193 120.420 120.570 0.072 0.000 2.179 85 I HA -0.272 3.910 4.170 0.020 0.000 0.242 85 I C 2.171 178.390 176.117 0.170 0.000 1.088 85 I CA 1.096 62.434 61.300 0.062 0.000 1.357 85 I CB -0.305 37.622 38.000 -0.121 0.000 1.051 85 I HN 0.301 nan 8.210 nan 0.000 0.409 86 W N 0.610 121.958 121.300 0.081 0.000 2.363 86 W HA -0.191 4.488 4.660 0.031 0.000 0.296 86 W C 2.697 179.054 176.519 -0.270 0.000 1.212 86 W CA 1.268 58.466 57.345 -0.246 0.000 1.260 86 W CB -1.374 27.949 29.460 -0.228 0.000 1.131 86 W HN 0.341 nan 8.180 nan 0.000 0.530 87 H N -0.740 118.574 119.070 0.407 0.000 2.321 87 H HA -0.211 4.357 4.556 0.020 0.000 0.300 87 H C 2.134 177.714 175.328 0.419 0.000 1.087 87 H CA 2.386 58.789 56.048 0.591 0.000 1.319 87 H CB -0.434 29.719 29.762 0.652 0.000 1.379 87 H HN 0.201 nan 8.280 nan 0.000 0.501 88 H N 0.090 119.348 119.070 0.313 0.000 2.353 88 H HA -0.090 4.483 4.556 0.027 0.000 0.300 88 H C 2.079 177.373 175.328 -0.057 0.000 1.090 88 H CA 2.532 58.654 56.048 0.124 0.000 1.327 88 H CB -0.142 29.635 29.762 0.025 0.000 1.383 88 H HN 0.242 nan 8.280 nan 0.000 0.508 89 T N 0.124 114.630 114.554 -0.080 0.000 2.684 89 T HA -0.180 4.182 4.350 0.020 0.000 0.267 89 T C 1.791 176.308 174.700 -0.306 0.000 1.036 89 T CA 1.777 63.755 62.100 -0.204 0.000 1.148 89 T CB -0.562 68.220 68.868 -0.144 0.000 0.863 89 T HN 0.287 nan 8.240 nan 0.000 0.436 90 F N -0.406 119.390 119.950 -0.256 0.000 2.060 90 F HA -0.042 4.499 4.527 0.023 0.000 0.295 90 F C 2.267 177.774 175.800 -0.490 0.000 1.120 90 F CA 1.016 58.737 58.000 -0.463 0.000 1.205 90 F CB -0.373 38.210 39.000 -0.694 0.000 0.986 90 F HN 0.146 nan 8.300 nan 0.000 0.470 91 Y N -0.436 119.817 120.300 -0.078 0.000 2.365 91 Y HA -0.051 4.510 4.550 0.019 0.000 0.293 91 Y C 1.800 177.614 175.900 -0.142 0.000 1.119 91 Y CA 1.244 59.274 58.100 -0.117 0.000 1.203 91 Y CB -0.397 37.946 38.460 -0.196 0.000 1.026 91 Y HN 0.069 nan 8.280 nan 0.000 0.549 92 N N -1.273 117.335 118.700 -0.154 0.000 2.545 92 N HA -0.057 4.695 4.740 0.020 0.000 0.190 92 N C 1.467 176.778 175.510 -0.332 0.000 1.043 92 N CA 0.385 53.265 53.050 -0.284 0.000 0.879 92 N CB 0.243 38.425 38.487 -0.509 0.000 1.210 92 N HN 0.095 nan 8.380 nan 0.000 0.437 93 E N 1.123 121.056 120.200 -0.445 0.000 2.042 93 E HA 0.048 4.410 4.350 0.020 0.000 0.189 93 E C 1.887 178.406 176.600 -0.135 0.000 0.974 93 E CA 0.733 56.949 56.400 -0.307 0.000 0.806 93 E CB 0.018 29.499 29.700 -0.365 0.000 0.769 93 E HN 0.331 nan 8.360 nan 0.000 0.451 94 L N 0.179 121.324 121.223 -0.130 0.000 2.375 94 L HA 0.141 4.493 4.340 0.020 0.000 0.215 94 L C 0.305 177.206 176.870 0.052 0.000 1.108 94 L CA 0.058 54.867 54.840 -0.051 0.000 0.830 94 L CB -0.083 41.848 42.059 -0.214 0.000 0.959 94 L HN 0.022 nan 8.230 nan 0.000 0.457 95 R N 0.407 120.896 120.500 -0.019 0.000 3.267 95 R HA -0.126 4.226 4.340 0.020 0.000 0.254 95 R C -0.537 175.779 176.300 0.026 0.000 0.993 95 R CA 0.592 56.700 56.100 0.014 0.000 0.670 95 R CB -2.430 27.892 30.300 0.037 0.000 1.125 95 R HN 0.348 nan 8.270 nan 0.000 0.434 96 V N -3.664 116.212 119.914 -0.063 0.000 3.113 96 V HA 0.943 5.075 4.120 0.020 0.000 0.316 96 V C 0.206 176.163 176.094 -0.229 0.000 1.125 96 V CA -0.636 61.622 62.300 -0.069 0.000 1.026 96 V CB 2.370 34.079 31.823 -0.189 0.000 1.080 96 V HN 0.272 nan 8.190 nan 0.000 0.444 97 A N 2.572 125.335 122.820 -0.095 0.000 2.253 97 A HA 0.744 5.076 4.320 0.020 0.000 0.316 97 A C -1.354 176.106 177.584 -0.207 0.000 1.327 97 A CA -1.610 50.328 52.037 -0.165 0.000 0.917 97 A CB 0.590 19.587 19.000 -0.004 0.000 1.162 97 A HN 0.797 nan 8.150 nan 0.000 0.535 98 P HA -0.182 nan 4.420 nan 0.000 0.222 98 P C 1.000 178.085 177.300 -0.358 0.000 1.147 98 P CA 1.060 63.723 63.100 -0.727 0.000 0.790 98 P CB 0.217 30.967 31.700 -1.583 0.000 0.780 99 E N 0.609 120.691 120.200 -0.198 0.000 2.401 99 E HA -0.177 4.185 4.350 0.020 0.000 0.199 99 E C 0.892 177.405 176.600 -0.146 0.000 1.023 99 E CA 1.027 57.354 56.400 -0.121 0.000 0.859 99 E CB -0.569 29.104 29.700 -0.045 0.000 0.780 99 E HN 0.281 nan 8.360 nan 0.000 0.523 100 E N 0.557 120.647 120.200 -0.182 0.000 2.474 100 E HA 0.109 4.471 4.350 0.020 0.000 0.195 100 E C -0.036 176.235 176.600 -0.547 0.000 1.039 100 E CA 0.157 56.355 56.400 -0.338 0.000 0.881 100 E CB 0.226 29.694 29.700 -0.388 0.000 0.970 100 E HN 0.422 nan 8.360 nan 0.000 0.486 101 H N 0.075 119.022 119.070 -0.205 0.000 2.759 101 H HA 0.316 4.884 4.556 0.021 0.000 0.354 101 H C -2.497 172.651 175.328 -0.300 0.000 1.074 101 H CA -2.064 53.863 56.048 -0.201 0.000 1.226 101 H CB 2.100 31.773 29.762 -0.149 0.000 1.648 101 H HN -0.176 nan 8.280 nan 0.000 0.529 102 P HA 0.010 nan 4.420 nan 0.000 0.269 102 P C -0.485 176.621 177.300 -0.323 0.000 1.209 102 P CA -0.150 62.548 63.100 -0.670 0.000 0.776 102 P CB 0.822 31.700 31.700 -1.370 0.000 0.876 103 V N 4.230 124.027 119.914 -0.195 0.000 2.483 103 V HA 0.271 4.403 4.120 0.020 0.000 0.297 103 V C -0.230 176.101 176.094 0.395 0.000 1.027 103 V CA -0.694 61.657 62.300 0.086 0.000 0.855 103 V CB 1.634 33.443 31.823 -0.022 0.000 0.995 103 V HN 0.351 nan 8.190 nan 0.000 0.424 104 L N 6.860 128.357 121.223 0.456 0.000 2.264 104 L HA 0.629 4.982 4.340 0.020 0.000 0.289 104 L C -0.695 176.279 176.870 0.173 0.000 1.044 104 L CA 0.445 55.530 54.840 0.407 0.000 0.807 104 L CB 0.746 42.954 42.059 0.249 0.000 1.192 104 L HN 0.541 nan 8.230 nan 0.000 0.425 105 L N 3.860 125.174 121.223 0.152 0.000 2.330 105 L HA 0.686 5.038 4.340 0.020 0.000 0.271 105 L C 0.343 177.277 176.870 0.106 0.000 1.013 105 L CA -0.677 54.219 54.840 0.093 0.000 0.816 105 L CB 2.131 44.218 42.059 0.047 0.000 1.287 105 L HN 0.717 nan 8.230 nan 0.000 0.435 106 T N -1.415 113.204 114.554 0.109 0.000 2.945 106 T HA 0.685 5.047 4.350 0.020 0.000 0.286 106 T C -0.665 174.096 174.700 0.100 0.000 1.025 106 T CA -0.732 61.419 62.100 0.085 0.000 1.039 106 T CB 1.915 70.822 68.868 0.065 0.000 1.068 106 T HN 0.741 nan 8.240 nan 0.000 0.497 107 E N 0.573 120.812 120.200 0.065 0.000 2.383 107 E HA 0.661 5.023 4.350 0.020 0.000 0.275 107 E C -0.827 175.782 176.600 0.015 0.000 0.918 107 E CA -1.605 54.836 56.400 0.068 0.000 0.764 107 E CB 1.734 31.483 29.700 0.083 0.000 1.252 107 E HN 0.855 nan 8.360 nan 0.000 0.449 108 A N 2.201 125.024 122.820 0.004 0.000 2.332 108 A HA 0.469 4.801 4.320 0.020 0.000 0.258 108 A C -2.247 175.255 177.584 -0.136 0.000 1.087 108 A CA -1.308 50.687 52.037 -0.070 0.000 0.802 108 A CB -0.389 18.591 19.000 -0.033 0.000 1.042 108 A HN 0.507 nan 8.150 nan 0.000 0.489 109 P HA 0.234 nan 4.420 nan 0.000 0.265 109 P C 0.012 177.191 177.300 -0.201 0.000 1.193 109 P CA 0.363 63.289 63.100 -0.290 0.000 0.765 109 P CB 0.143 31.543 31.700 -0.500 0.000 0.823 110 L N -1.357 119.821 121.223 -0.074 0.000 4.040 110 L HA -0.271 4.081 4.340 0.020 0.000 0.410 110 L C 0.520 177.406 176.870 0.026 0.000 1.187 110 L CA -0.111 54.725 54.840 -0.007 0.000 0.956 110 L CB -2.068 39.995 42.059 0.006 0.000 2.022 110 L HN 0.487 nan 8.230 nan 0.000 0.897 111 N N 1.985 120.705 118.700 0.032 0.000 2.359 111 N HA 0.154 4.906 4.740 0.020 0.000 0.261 111 N C -2.029 173.545 175.510 0.105 0.000 1.267 111 N CA -0.736 52.361 53.050 0.079 0.000 0.864 111 N CB 0.595 39.139 38.487 0.097 0.000 1.063 111 N HN 0.005 nan 8.380 nan 0.000 0.474 112 P HA -0.045 nan 4.420 nan 0.000 0.265 112 P C 0.649 178.038 177.300 0.149 0.000 1.187 112 P CA -0.043 63.129 63.100 0.120 0.000 0.766 112 P CB 0.545 32.323 31.700 0.129 0.000 0.820 113 K N 3.413 123.885 120.400 0.121 0.000 2.059 113 K HA -0.279 4.053 4.320 0.020 0.000 0.212 113 K C 1.663 178.398 176.600 0.225 0.000 1.050 113 K CA 2.148 58.532 56.287 0.163 0.000 0.927 113 K CB -0.690 31.807 32.500 -0.005 0.000 0.714 113 K HN 0.445 nan 8.250 nan 0.000 0.447 114 A N 1.183 124.095 122.820 0.153 0.000 1.978 114 A HA -0.196 4.136 4.320 0.020 0.000 0.220 114 A C 1.721 179.384 177.584 0.132 0.000 1.170 114 A CA 1.973 54.088 52.037 0.131 0.000 0.636 114 A CB -0.670 18.394 19.000 0.106 0.000 0.810 114 A HN 0.530 nan 8.150 nan 0.000 0.448 115 N N -0.209 118.624 118.700 0.221 0.000 2.142 115 N HA -0.099 4.653 4.740 0.020 0.000 0.186 115 N C 1.796 177.467 175.510 0.268 0.000 1.023 115 N CA 1.458 54.721 53.050 0.355 0.000 0.852 115 N CB -0.329 38.430 38.487 0.455 0.000 0.998 115 N HN 0.555 nan 8.380 nan 0.000 0.424 116 R N 0.848 121.480 120.500 0.220 0.000 2.096 116 R HA -0.045 4.307 4.340 0.020 0.000 0.235 116 R C 1.738 178.086 176.300 0.080 0.000 1.127 116 R CA 1.121 57.319 56.100 0.164 0.000 0.968 116 R CB -0.304 30.090 30.300 0.157 0.000 0.861 116 R HN 0.446 nan 8.270 nan 0.000 0.440 117 E N 0.786 121.026 120.200 0.066 0.000 2.072 117 E HA -0.191 4.171 4.350 0.020 0.000 0.191 117 E C 1.919 178.506 176.600 -0.022 0.000 0.985 117 E CA 0.941 57.353 56.400 0.019 0.000 0.801 117 E CB 0.034 29.771 29.700 0.062 0.000 0.750 117 E HN 0.034 nan 8.360 nan 0.000 0.452 118 K N 1.260 121.570 120.400 -0.150 0.000 2.057 118 K HA -0.089 4.243 4.320 0.020 0.000 0.206 118 K C 1.989 178.403 176.600 -0.311 0.000 1.050 118 K CA 1.155 57.186 56.287 -0.427 0.000 0.935 118 K CB -0.255 31.611 32.500 -1.057 0.000 0.715 118 K HN 0.047 nan 8.250 nan 0.000 0.439 119 M N 0.142 119.689 119.600 -0.088 0.000 2.106 119 M HA -0.229 4.263 4.480 0.020 0.000 0.259 119 M C 1.426 177.748 176.300 0.037 0.000 1.068 119 M CA 2.187 57.610 55.300 0.205 0.000 1.100 119 M CB -0.352 32.448 32.600 0.333 0.000 1.351 119 M HN 0.217 nan 8.290 nan 0.000 0.404 120 T N -0.206 114.366 114.554 0.030 0.000 2.737 120 T HA -0.222 4.140 4.350 0.020 0.000 0.265 120 T C 1.608 176.324 174.700 0.028 0.000 1.038 120 T CA 1.667 63.795 62.100 0.047 0.000 1.144 120 T CB -0.324 68.640 68.868 0.159 0.000 0.866 120 T HN 0.535 nan 8.240 nan 0.000 0.434 121 Q N 0.414 120.260 119.800 0.076 0.000 2.061 121 Q HA -0.106 4.246 4.340 0.020 0.000 0.204 121 Q C 2.280 178.283 176.000 0.006 0.000 0.984 121 Q CA 1.473 57.326 55.803 0.084 0.000 0.846 121 Q CB -0.330 28.473 28.738 0.109 0.000 0.902 121 Q HN 0.534 nan 8.270 nan 0.000 0.421 122 I N 0.151 120.741 120.570 0.032 0.000 2.179 122 I HA -0.307 3.875 4.170 0.020 0.000 0.242 122 I C 2.425 178.596 176.117 0.089 0.000 1.088 122 I CA 0.816 62.182 61.300 0.110 0.000 1.357 122 I CB -0.272 37.937 38.000 0.350 0.000 1.051 122 I HN 0.357 nan 8.210 nan 0.000 0.409 123 M N -0.164 119.416 119.600 -0.034 0.000 2.080 123 M HA -0.211 4.281 4.480 0.020 0.000 0.260 123 M C 2.385 178.531 176.300 -0.257 0.000 1.068 123 M CA 2.131 57.336 55.300 -0.158 0.000 1.109 123 M CB -1.109 31.190 32.600 -0.501 0.000 1.342 123 M HN 0.147 nan 8.290 nan 0.000 0.405 124 F N 0.334 120.131 119.950 -0.256 0.000 2.179 124 F HA -0.057 4.482 4.527 0.021 0.000 0.292 124 F C 2.457 178.132 175.800 -0.209 0.000 1.089 124 F CA 1.045 58.829 58.000 -0.360 0.000 1.295 124 F CB -0.596 37.845 39.000 -0.932 0.000 1.041 124 F HN 0.253 nan 8.300 nan 0.000 0.487 125 E N -0.894 119.309 120.200 0.004 0.000 2.122 125 E HA -0.070 4.292 4.350 0.020 0.000 0.190 125 E C 1.983 178.567 176.600 -0.025 0.000 0.977 125 E CA 1.497 57.920 56.400 0.039 0.000 0.820 125 E CB -0.182 29.567 29.700 0.081 0.000 0.770 125 E HN 0.262 nan 8.360 nan 0.000 0.462 126 T N 0.147 114.637 114.554 -0.106 0.000 2.901 126 T HA 0.020 4.382 4.350 0.020 0.000 0.252 126 T C 1.255 175.721 174.700 -0.391 0.000 1.035 126 T CA 0.752 62.668 62.100 -0.307 0.000 1.142 126 T CB -0.087 68.478 68.868 -0.505 0.000 0.869 126 T HN 0.072 nan 8.240 nan 0.000 0.442 127 F N 1.077 121.060 119.950 0.053 0.000 2.749 127 F HA 0.324 4.862 4.527 0.017 0.000 0.300 127 F C 0.721 176.466 175.800 -0.092 0.000 1.103 127 F CA -0.580 57.414 58.000 -0.009 0.000 1.342 127 F CB -0.602 38.362 39.000 -0.060 0.000 1.098 127 F HN 0.060 nan 8.300 nan 0.000 0.586 128 N N 0.657 119.392 118.700 0.058 0.000 2.727 128 N HA -0.176 4.576 4.740 0.020 0.000 0.249 128 N C -0.216 175.285 175.510 -0.014 0.000 1.048 128 N CA 0.502 53.578 53.050 0.043 0.000 0.714 128 N CB -1.388 37.125 38.487 0.044 0.000 0.959 128 N HN 0.297 nan 8.380 nan 0.000 0.544 129 T N -2.259 112.224 114.554 -0.117 0.000 2.940 129 T HA 0.170 4.532 4.350 0.020 0.000 0.309 129 T C -1.066 173.584 174.700 -0.084 0.000 1.056 129 T CA -1.254 60.711 62.100 -0.225 0.000 1.137 129 T CB 1.365 69.979 68.868 -0.424 0.000 0.976 129 T HN -0.047 nan 8.240 nan 0.000 0.547 130 P HA 0.210 nan 4.420 nan 0.000 0.229 130 P C 0.147 177.466 177.300 0.032 0.000 1.160 130 P CA 0.507 63.590 63.100 -0.028 0.000 0.777 130 P CB 0.098 31.723 31.700 -0.125 0.000 0.814 131 A N -0.686 122.076 122.820 -0.096 0.000 2.599 131 A HA 0.727 5.059 4.320 0.020 0.000 0.294 131 A C -1.118 176.342 177.584 -0.207 0.000 1.055 131 A CA -0.588 51.404 52.037 -0.076 0.000 0.683 131 A CB 0.924 19.645 19.000 -0.464 0.000 1.278 131 A HN 0.073 nan 8.150 nan 0.000 0.412 132 M N 0.025 119.716 119.600 0.153 0.000 2.773 132 M HA 0.895 5.387 4.480 0.020 0.000 0.270 132 M C -1.304 175.382 176.300 0.644 0.000 1.238 132 M CA -0.554 54.901 55.300 0.259 0.000 0.832 132 M CB 1.434 33.908 32.600 -0.210 0.000 1.672 132 M HN 1.256 nan 8.290 nan 0.000 0.480 133 Y N -0.209 120.339 120.300 0.413 0.000 2.581 133 Y HA 0.801 5.364 4.550 0.020 0.000 0.337 133 Y C -2.174 173.821 175.900 0.160 0.000 1.108 133 Y CA -0.887 57.360 58.100 0.246 0.000 1.033 133 Y CB 2.081 40.602 38.460 0.101 0.000 1.318 133 Y HN 0.774 nan 8.280 nan 0.000 0.459 134 V N 4.277 123.982 119.914 -0.349 0.000 2.531 134 V HA 0.892 5.024 4.120 0.020 0.000 0.301 134 V C -0.623 175.353 176.094 -0.196 0.000 1.034 134 V CA -0.381 61.837 62.300 -0.138 0.000 0.865 134 V CB 1.220 32.989 31.823 -0.090 0.000 0.995 134 V HN 0.887 nan 8.190 nan 0.000 0.424 135 A N 5.169 128.014 122.820 0.041 0.000 2.374 135 A HA 0.863 5.195 4.320 0.020 0.000 0.317 135 A C -0.552 177.043 177.584 0.019 0.000 1.094 135 A CA -0.732 51.352 52.037 0.080 0.000 0.765 135 A CB 0.964 20.063 19.000 0.166 0.000 1.268 135 A HN 0.786 nan 8.150 nan 0.000 0.438 136 I N 2.309 122.868 120.570 -0.018 0.000 2.533 136 I HA -0.042 4.140 4.170 0.020 0.000 0.284 136 I C 1.461 177.537 176.117 -0.069 0.000 1.109 136 I CA 0.129 61.400 61.300 -0.048 0.000 1.412 136 I CB 0.920 38.875 38.000 -0.074 0.000 1.396 136 I HN 0.906 nan 8.210 nan 0.000 0.543 137 Q N 4.777 124.546 119.800 -0.052 0.000 2.077 137 Q HA -0.262 4.090 4.340 0.020 0.000 0.206 137 Q C 2.301 178.254 176.000 -0.079 0.000 0.989 137 Q CA 2.271 58.046 55.803 -0.045 0.000 0.853 137 Q CB -0.182 28.543 28.738 -0.021 0.000 0.907 137 Q HN 0.916 nan 8.270 nan 0.000 0.418 138 A N 0.195 122.956 122.820 -0.098 0.000 1.908 138 A HA -0.166 4.166 4.320 0.020 0.000 0.218 138 A C 2.341 179.816 177.584 -0.182 0.000 1.181 138 A CA 1.574 53.545 52.037 -0.111 0.000 0.627 138 A CB -0.739 18.200 19.000 -0.102 0.000 0.818 138 A HN 0.238 nan 8.150 nan 0.000 0.445 139 V N 0.174 119.939 119.914 -0.248 0.000 2.358 139 V HA -0.245 3.887 4.120 0.020 0.000 0.246 139 V C 2.539 178.284 176.094 -0.582 0.000 1.047 139 V CA 1.810 63.827 62.300 -0.473 0.000 1.035 139 V CB -0.786 30.741 31.823 -0.494 0.000 0.658 139 V HN 0.571 nan 8.190 nan 0.000 0.452 140 L N -0.195 120.848 121.223 -0.299 0.000 2.042 140 L HA -0.182 4.170 4.340 0.020 0.000 0.210 140 L C 2.646 179.460 176.870 -0.093 0.000 1.076 140 L CA 1.748 56.502 54.840 -0.144 0.000 0.749 140 L CB -0.724 41.292 42.059 -0.070 0.000 0.893 140 L HN 0.314 nan 8.230 nan 0.000 0.432 141 S N 0.031 115.675 115.700 -0.093 0.000 2.368 141 S HA -0.182 4.300 4.470 0.020 0.000 0.225 141 S C 1.849 176.419 174.600 -0.050 0.000 1.030 141 S CA 1.258 59.432 58.200 -0.044 0.000 0.999 141 S CB -0.300 62.878 63.200 -0.036 0.000 0.844 141 S HN 0.235 nan 8.310 nan 0.000 0.459 142 L N 0.784 121.931 121.223 -0.127 0.000 2.017 142 L HA -0.049 4.303 4.340 0.020 0.000 0.208 142 L C 1.903 178.774 176.870 0.002 0.000 1.073 142 L CA 1.702 56.481 54.840 -0.102 0.000 0.745 142 L CB -0.729 41.212 42.059 -0.197 0.000 0.894 142 L HN 0.399 nan 8.230 nan 0.000 0.432 143 Y N -0.808 119.450 120.300 -0.070 0.000 2.165 143 Y HA -0.301 4.261 4.550 0.020 0.000 0.286 143 Y C 2.526 178.389 175.900 -0.062 0.000 1.155 143 Y CA 0.461 58.512 58.100 -0.082 0.000 1.164 143 Y CB -0.491 37.901 38.460 -0.113 0.000 0.978 143 Y HN 0.362 nan 8.280 nan 0.000 0.513 144 A N 0.026 122.912 122.820 0.110 0.000 1.978 144 A HA -0.238 4.094 4.320 0.020 0.000 0.220 144 A C 2.225 179.839 177.584 0.051 0.000 1.170 144 A CA 1.959 54.032 52.037 0.061 0.000 0.636 144 A CB -0.898 18.135 19.000 0.055 0.000 0.810 144 A HN 0.486 nan 8.150 nan 0.000 0.448 145 S N -1.536 114.193 115.700 0.048 0.000 2.603 145 S HA 0.366 4.848 4.470 0.020 0.000 0.220 145 S C 1.238 175.861 174.600 0.037 0.000 0.967 145 S CA 0.987 59.209 58.200 0.038 0.000 0.920 145 S CB -0.585 62.633 63.200 0.030 0.000 0.773 145 S HN 1.997 nan 8.310 nan 0.000 0.529 146 G N 0.742 109.569 108.800 0.044 0.000 2.212 146 G HA2 -0.242 3.730 3.960 0.020 0.000 0.255 146 G HA3 -0.242 3.730 3.960 0.020 0.000 0.255 146 G C -0.120 174.800 174.900 0.033 0.000 1.062 146 G CA 0.027 45.144 45.100 0.028 0.000 0.815 146 G HN 0.672 nan 8.290 nan 0.000 0.497 147 R N -1.196 119.340 120.500 0.060 0.000 2.744 147 R HA 0.682 5.034 4.340 0.020 0.000 0.279 147 R C 1.460 177.813 176.300 0.089 0.000 0.977 147 R CA -0.032 56.098 56.100 0.050 0.000 0.906 147 R CB 1.188 31.508 30.300 0.034 0.000 1.197 147 R HN 0.296 nan 8.270 nan 0.000 0.463 148 T N -2.811 111.770 114.554 0.045 0.000 3.001 148 T HA 0.187 4.550 4.350 0.020 0.000 0.251 148 T C 0.319 175.006 174.700 -0.021 0.000 1.040 148 T CA 0.161 62.294 62.100 0.054 0.000 0.985 148 T CB 0.493 69.365 68.868 0.006 0.000 1.011 148 T HN 0.388 nan 8.240 nan 0.000 0.509 149 T N 0.905 115.443 114.554 -0.027 0.000 2.886 149 T HA 0.733 5.095 4.350 0.020 0.000 0.292 149 T C -0.215 174.496 174.700 0.020 0.000 1.012 149 T CA -0.224 61.870 62.100 -0.011 0.000 0.982 149 T CB 1.665 70.521 68.868 -0.019 0.000 1.018 149 T HN 0.700 nan 8.240 nan 0.000 0.451 150 G N 1.353 110.168 108.800 0.025 0.000 2.315 150 G HA2 0.473 4.445 3.960 0.020 0.000 0.294 150 G HA3 0.473 4.445 3.960 0.020 0.000 0.294 150 G C -2.154 172.742 174.900 -0.006 0.000 1.300 150 G CA -0.789 44.321 45.100 0.016 0.000 0.843 150 G HN 0.846 nan 8.290 nan 0.000 0.527 151 I N 0.534 121.095 120.570 -0.015 0.000 2.406 151 I HA 0.667 4.849 4.170 0.020 0.000 0.290 151 I C -0.710 175.394 176.117 -0.022 0.000 0.999 151 I CA -1.069 60.212 61.300 -0.033 0.000 1.124 151 I CB 1.689 39.656 38.000 -0.056 0.000 1.289 151 I HN 0.319 nan 8.210 nan 0.000 0.441 152 V N 8.330 128.226 119.914 -0.031 0.000 2.407 152 V HA 0.351 4.483 4.120 0.020 0.000 0.278 152 V C 0.231 176.319 176.094 -0.009 0.000 1.037 152 V CA -0.527 61.759 62.300 -0.023 0.000 0.900 152 V CB 1.465 33.261 31.823 -0.044 0.000 0.983 152 V HN 0.649 nan 8.190 nan 0.000 0.459 153 M N 5.495 125.097 119.600 0.003 0.000 2.080 153 M HA 0.359 4.852 4.480 0.020 0.000 0.350 153 M C -0.814 175.490 176.300 0.007 0.000 1.143 153 M CA -0.176 55.128 55.300 0.006 0.000 1.064 153 M CB 0.618 33.224 32.600 0.009 0.000 1.429 153 M HN 0.690 nan 8.290 nan 0.000 0.418 154 D N 3.094 123.505 120.400 0.018 0.000 2.392 154 D HA 0.265 4.917 4.640 0.020 0.000 0.228 154 D C -1.487 174.823 176.300 0.017 0.000 1.074 154 D CA 0.256 54.268 54.000 0.019 0.000 0.838 154 D CB 1.175 41.993 40.800 0.030 0.000 1.067 154 D HN 0.521 nan 8.370 nan 0.000 0.511 155 S N 2.367 118.065 115.700 -0.004 0.000 2.659 155 S HA 0.696 5.178 4.470 0.020 0.000 0.312 155 S C 0.198 174.786 174.600 -0.020 0.000 1.114 155 S CA -0.456 57.733 58.200 -0.017 0.000 1.063 155 S CB 1.135 64.322 63.200 -0.021 0.000 0.996 155 S HN 0.572 nan 8.310 nan 0.000 0.478 156 G N 3.275 112.063 108.800 -0.021 0.000 3.110 156 G HA2 0.202 4.174 3.960 0.020 0.000 0.207 156 G HA3 0.202 4.174 3.960 0.020 0.000 0.207 156 G C 0.407 175.288 174.900 -0.033 0.000 1.841 156 G CA 0.371 45.452 45.100 -0.033 0.000 0.751 156 G HN 0.629 nan 8.290 nan 0.000 0.771 157 D N -1.039 119.342 120.400 -0.031 0.000 2.320 157 D HA 0.171 4.823 4.640 0.020 0.000 0.228 157 D C 2.173 178.449 176.300 -0.040 0.000 0.978 157 D CA 1.612 55.592 54.000 -0.034 0.000 0.905 157 D CB -0.112 40.669 40.800 -0.031 0.000 1.051 157 D HN 0.383 nan 8.370 nan 0.000 0.471 158 G N -0.540 108.234 108.800 -0.042 0.000 2.833 158 G HA2 0.329 4.301 3.960 0.020 0.000 0.214 158 G HA3 0.329 4.301 3.960 0.020 0.000 0.214 158 G C -0.276 174.582 174.900 -0.070 0.000 1.075 158 G CA 0.215 45.282 45.100 -0.055 0.000 0.799 158 G HN 0.262 nan 8.290 nan 0.000 0.541 159 V N 0.351 120.221 119.914 -0.073 0.000 2.971 159 V HA 0.722 4.854 4.120 0.020 0.000 0.309 159 V C -1.420 174.589 176.094 -0.142 0.000 1.130 159 V CA -0.598 61.620 62.300 -0.136 0.000 0.964 159 V CB 2.452 34.180 31.823 -0.158 0.000 1.029 159 V HN 0.055 nan 8.190 nan 0.000 0.427 160 S N 3.628 119.200 115.700 -0.213 0.000 2.478 160 S HA 0.687 5.169 4.470 0.020 0.000 0.312 160 S C -1.090 173.351 174.600 -0.266 0.000 1.094 160 S CA -0.363 57.737 58.200 -0.167 0.000 1.081 160 S CB 1.024 64.142 63.200 -0.136 0.000 1.007 160 S HN 0.854 nan 8.310 nan 0.000 0.475 161 H N 1.013 120.053 119.070 -0.050 0.000 2.529 161 H HA 0.577 5.144 4.556 0.019 0.000 0.348 161 H C 0.134 175.431 175.328 -0.052 0.000 1.152 161 H CA -0.481 55.538 56.048 -0.049 0.000 1.202 161 H CB 1.426 31.163 29.762 -0.042 0.000 1.562 161 H HN 0.571 nan 8.280 nan 0.000 0.515 162 T N 0.226 114.827 114.554 0.079 0.000 2.786 162 T HA 0.544 4.906 4.350 0.020 0.000 0.283 162 T C -0.795 173.909 174.700 0.006 0.000 0.992 162 T CA -0.860 61.251 62.100 0.018 0.000 0.954 162 T CB 0.561 69.417 68.868 -0.020 0.000 0.934 162 T HN 0.251 nan 8.240 nan 0.000 0.440 163 V N 5.257 125.159 119.914 -0.020 0.000 2.357 163 V HA 0.403 4.535 4.120 0.020 0.000 0.281 163 V C -2.560 173.496 176.094 -0.064 0.000 1.015 163 V CA -2.057 60.213 62.300 -0.049 0.000 0.827 163 V CB 1.294 33.080 31.823 -0.063 0.000 1.018 163 V HN 0.745 nan 8.190 nan 0.000 0.432 164 P HA 0.461 nan 4.420 nan 0.000 0.276 164 P C -0.680 176.596 177.300 -0.040 0.000 1.230 164 P CA 0.053 63.111 63.100 -0.070 0.000 0.776 164 P CB 0.915 32.551 31.700 -0.105 0.000 0.888 165 I N 3.130 123.698 120.570 -0.003 0.000 2.533 165 I HA 0.366 4.548 4.170 0.020 0.000 0.290 165 I C -0.984 175.205 176.117 0.119 0.000 1.056 165 I CA -0.862 60.452 61.300 0.023 0.000 1.057 165 I CB 2.069 40.030 38.000 -0.065 0.000 1.240 165 I HN 0.298 nan 8.210 nan 0.000 0.423 166 Y N 5.217 125.533 120.300 0.028 0.000 2.338 166 Y HA 0.294 4.856 4.550 0.020 0.000 0.333 166 Y C 0.300 176.263 175.900 0.105 0.000 0.968 166 Y CA -0.413 57.720 58.100 0.055 0.000 1.123 166 Y CB 1.158 39.651 38.460 0.056 0.000 1.165 166 Y HN 0.672 nan 8.280 nan 0.000 0.452 167 E N 4.317 124.263 120.200 -0.423 0.000 2.328 167 E HA -0.296 4.066 4.350 0.020 0.000 0.233 167 E C 0.958 177.575 176.600 0.027 0.000 1.219 167 E CA 1.040 57.274 56.400 -0.277 0.000 0.717 167 E CB -1.313 28.147 29.700 -0.400 0.000 1.210 167 E HN 1.217 nan 8.360 nan 0.000 0.381 168 G N -1.227 107.580 108.800 0.010 0.000 2.194 168 G HA2 -0.319 3.654 3.960 0.020 0.000 0.236 168 G HA3 -0.319 3.654 3.960 0.020 0.000 0.236 168 G C -0.308 174.368 174.900 -0.374 0.000 0.987 168 G CA 0.214 45.276 45.100 -0.063 0.000 0.635 168 G HN 0.269 nan 8.290 nan 0.000 0.520 169 Y N 1.026 121.320 120.300 -0.011 0.000 2.391 169 Y HA 0.706 5.268 4.550 0.020 0.000 0.341 169 Y C 0.659 176.557 175.900 -0.004 0.000 0.965 169 Y CA -0.446 57.642 58.100 -0.021 0.000 1.067 169 Y CB 1.904 40.365 38.460 0.002 0.000 1.199 169 Y HN 0.475 nan 8.280 nan 0.000 0.450 170 A N 3.701 126.562 122.820 0.069 0.000 2.466 170 A HA 0.413 4.745 4.320 0.020 0.000 0.238 170 A C -0.531 177.098 177.584 0.075 0.000 1.074 170 A CA -0.219 51.836 52.037 0.030 0.000 0.774 170 A CB 0.042 19.032 19.000 -0.017 0.000 1.015 170 A HN 0.810 nan 8.150 nan 0.000 0.498 171 L N 3.256 124.475 121.223 -0.007 0.000 2.321 171 L HA 0.263 4.615 4.340 0.020 0.000 0.272 171 L C -1.769 174.986 176.870 -0.192 0.000 1.050 171 L CA -1.565 53.228 54.840 -0.079 0.000 0.893 171 L CB 1.392 43.332 42.059 -0.200 0.000 1.272 171 L HN 0.527 nan 8.230 nan 0.000 0.435 172 P HA -0.173 nan 4.420 nan 0.000 0.218 172 P C 1.383 178.661 177.300 -0.036 0.000 1.149 172 P CA 1.171 64.265 63.100 -0.009 0.000 0.817 172 P CB -0.083 31.659 31.700 0.071 0.000 0.785 173 H N -0.782 118.296 119.070 0.013 0.000 2.521 173 H HA 0.174 4.742 4.556 0.020 0.000 0.286 173 H C 1.095 176.417 175.328 -0.009 0.000 1.034 173 H CA 1.351 57.400 56.048 0.001 0.000 1.278 173 H CB -0.529 29.229 29.762 -0.005 0.000 1.386 173 H HN 0.072 nan 8.280 nan 0.000 0.567 174 A N 1.167 123.689 122.820 -0.496 0.000 2.430 174 A HA 0.314 4.646 4.320 0.020 0.000 0.243 174 A C 0.859 178.343 177.584 -0.166 0.000 1.254 174 A CA -0.523 51.327 52.037 -0.313 0.000 0.914 174 A CB 0.029 18.777 19.000 -0.419 0.000 0.998 174 A HN 0.211 nan 8.150 nan 0.000 0.515 175 I N 1.313 121.813 120.570 -0.118 0.000 2.496 175 I HA 0.256 4.439 4.170 0.020 0.000 0.285 175 I C -0.280 175.839 176.117 0.002 0.000 1.080 175 I CA 0.301 61.574 61.300 -0.045 0.000 1.404 175 I CB 0.926 38.909 38.000 -0.030 0.000 1.403 175 I HN 0.177 nan 8.210 nan 0.000 0.539 176 L N 6.532 127.769 121.223 0.023 0.000 2.283 176 L HA 0.687 5.039 4.340 0.020 0.000 0.259 176 L C -0.518 176.364 176.870 0.019 0.000 1.027 176 L CA -1.004 53.843 54.840 0.012 0.000 0.828 176 L CB 2.280 44.320 42.059 -0.031 0.000 1.380 176 L HN 0.610 nan 8.230 nan 0.000 0.425 177 R N 0.836 121.298 120.500 -0.065 0.000 2.673 177 R HA 0.748 5.100 4.340 0.020 0.000 0.281 177 R C -1.904 174.287 176.300 -0.183 0.000 0.991 177 R CA -0.818 55.149 56.100 -0.221 0.000 0.896 177 R CB 1.981 32.096 30.300 -0.309 0.000 1.201 177 R HN 0.364 nan 8.270 nan 0.000 0.457 178 L N 2.067 123.162 121.223 -0.214 0.000 2.325 178 L HA 0.428 4.780 4.340 0.020 0.000 0.281 178 L C -0.872 175.890 176.870 -0.180 0.000 1.004 178 L CA -0.254 54.484 54.840 -0.170 0.000 0.823 178 L CB 1.752 43.714 42.059 -0.161 0.000 1.236 178 L HN 0.699 nan 8.230 nan 0.000 0.415 179 D N 6.089 126.403 120.400 -0.143 0.000 3.032 179 D HA 0.225 4.877 4.640 0.020 0.000 0.241 179 D C -0.713 175.521 176.300 -0.111 0.000 1.196 179 D CA 0.672 54.597 54.000 -0.124 0.000 0.927 179 D CB -0.197 40.546 40.800 -0.095 0.000 1.129 179 D HN 0.421 nan 8.370 nan 0.000 0.458 180 L N -0.061 121.090 121.223 -0.121 0.000 2.526 180 L HA 0.654 5.006 4.340 0.020 0.000 0.263 180 L C -1.318 175.492 176.870 -0.099 0.000 0.943 180 L CA -0.325 54.450 54.840 -0.108 0.000 0.859 180 L CB 1.542 43.523 42.059 -0.129 0.000 1.313 180 L HN 0.111 nan 8.230 nan 0.000 0.406 181 A N 2.798 125.577 122.820 -0.068 0.000 3.865 181 A HA 0.644 4.976 4.320 0.020 0.000 0.284 181 A C 0.757 178.339 177.584 -0.004 0.000 1.105 181 A CA 0.210 52.222 52.037 -0.041 0.000 0.605 181 A CB -0.088 18.884 19.000 -0.048 0.000 1.594 181 A HN 0.785 nan 8.150 nan 0.000 0.741 182 G N 0.056 108.862 108.800 0.009 0.000 2.422 182 G HA2 -0.186 3.786 3.960 0.020 0.000 0.218 182 G HA3 -0.186 3.786 3.960 0.020 0.000 0.218 182 G C 1.443 176.355 174.900 0.021 0.000 1.146 182 G CA 1.471 46.592 45.100 0.035 0.000 0.769 182 G HN 0.967 nan 8.290 nan 0.000 0.547 183 R N 0.410 120.903 120.500 -0.011 0.000 2.096 183 R HA -0.009 4.344 4.340 0.020 0.000 0.235 183 R C 1.638 177.935 176.300 -0.005 0.000 1.127 183 R CA 1.736 57.823 56.100 -0.022 0.000 0.968 183 R CB -0.600 29.665 30.300 -0.058 0.000 0.861 183 R HN 0.223 nan 8.270 nan 0.000 0.440 184 D N 1.313 121.710 120.400 -0.006 0.000 2.144 184 D HA -0.084 4.568 4.640 0.020 0.000 0.200 184 D C 2.143 178.478 176.300 0.059 0.000 0.978 184 D CA 1.118 55.121 54.000 0.006 0.000 0.833 184 D CB 0.019 40.800 40.800 -0.031 0.000 0.961 184 D HN 0.306 nan 8.370 nan 0.000 0.470 185 L N 0.847 122.114 121.223 0.073 0.000 2.093 185 L HA -0.110 4.242 4.340 0.020 0.000 0.208 185 L C 2.620 179.573 176.870 0.138 0.000 1.085 185 L CA 0.946 55.869 54.840 0.139 0.000 0.755 185 L CB -0.695 41.464 42.059 0.168 0.000 0.904 185 L HN -0.018 nan 8.230 nan 0.000 0.435 186 T N -0.703 113.902 114.554 0.084 0.000 2.708 186 T HA -0.175 4.187 4.350 0.020 0.000 0.266 186 T C 1.435 176.159 174.700 0.040 0.000 1.037 186 T CA 1.577 63.701 62.100 0.040 0.000 1.146 186 T CB -0.230 68.643 68.868 0.008 0.000 0.865 186 T HN 0.298 nan 8.240 nan 0.000 0.435 187 D N -0.063 120.370 120.400 0.056 0.000 2.178 187 D HA -0.068 4.584 4.640 0.020 0.000 0.201 187 D C 1.654 178.026 176.300 0.120 0.000 0.980 187 D CA 0.824 54.863 54.000 0.065 0.000 0.842 187 D CB -0.329 40.500 40.800 0.049 0.000 0.948 187 D HN 0.391 nan 8.370 nan 0.000 0.472 188 Y N 0.695 120.995 120.300 0.000 0.000 2.220 188 Y HA -0.106 4.455 4.550 0.018 0.000 0.291 188 Y C 2.212 178.114 175.900 0.004 0.000 1.129 188 Y CA 0.983 59.086 58.100 0.004 0.000 1.161 188 Y CB -0.423 38.044 38.460 0.011 0.000 0.997 188 Y HN -0.159 nan 8.280 nan 0.000 0.522 189 M N 0.165 119.726 119.600 -0.066 0.000 2.108 189 M HA -0.266 4.226 4.480 0.020 0.000 0.261 189 M C 2.425 178.666 176.300 -0.098 0.000 1.066 189 M CA 2.130 57.346 55.300 -0.140 0.000 1.107 189 M CB -0.677 31.882 32.600 -0.069 0.000 1.356 189 M HN 0.479 nan 8.290 nan 0.000 0.406 190 M N -0.554 119.028 119.600 -0.030 0.000 2.080 190 M HA -0.307 4.185 4.480 0.020 0.000 0.260 190 M C 2.143 178.462 176.300 0.032 0.000 1.068 190 M CA 2.224 57.548 55.300 0.041 0.000 1.109 190 M CB -0.370 32.264 32.600 0.057 0.000 1.342 190 M HN 0.365 nan 8.290 nan 0.000 0.405 191 K N 0.777 121.164 120.400 -0.022 0.000 2.002 191 K HA -0.180 4.152 4.320 0.020 0.000 0.209 191 K C 1.900 178.436 176.600 -0.106 0.000 1.048 191 K CA 2.060 58.325 56.287 -0.037 0.000 0.930 191 K CB -0.568 31.936 32.500 0.008 0.000 0.714 191 K HN 0.691 nan 8.250 nan 0.000 0.438 192 I N -1.168 119.251 120.570 -0.252 0.000 2.493 192 I HA -0.161 4.021 4.170 0.020 0.000 0.254 192 I C 1.788 177.833 176.117 -0.120 0.000 1.160 192 I CA 1.032 62.178 61.300 -0.257 0.000 1.445 192 I CB -0.360 37.369 38.000 -0.452 0.000 1.086 192 I HN 0.075 nan 8.210 nan 0.000 0.433 193 L N 1.873 123.076 121.223 -0.034 0.000 2.275 193 L HA -0.129 4.223 4.340 0.020 0.000 0.215 193 L C 2.908 179.835 176.870 0.095 0.000 1.119 193 L CA 1.757 56.670 54.840 0.121 0.000 0.790 193 L CB -0.847 41.385 42.059 0.288 0.000 0.919 193 L HN 0.531 nan 8.230 nan 0.000 0.443 194 T N -3.574 110.996 114.554 0.027 0.000 2.904 194 T HA -0.166 4.196 4.350 0.020 0.000 0.267 194 T C 1.534 176.182 174.700 -0.085 0.000 1.059 194 T CA 0.961 63.046 62.100 -0.025 0.000 1.137 194 T CB -0.174 68.683 68.868 -0.018 0.000 0.879 194 T HN 0.360 nan 8.240 nan 0.000 0.467 195 E N 0.885 121.031 120.200 -0.089 0.000 2.171 195 E HA -0.106 4.256 4.350 0.020 0.000 0.197 195 E C 2.436 178.946 176.600 -0.150 0.000 0.997 195 E CA 0.917 57.253 56.400 -0.107 0.000 0.810 195 E CB -0.133 29.506 29.700 -0.102 0.000 0.738 195 E HN 0.491 nan 8.360 nan 0.000 0.467 196 R N -0.995 119.383 120.500 -0.202 0.000 2.299 196 R HA 0.013 4.365 4.340 0.020 0.000 0.197 196 R C 1.040 177.005 176.300 -0.559 0.000 0.971 196 R CA 0.568 56.452 56.100 -0.360 0.000 1.030 196 R CB 0.478 30.536 30.300 -0.404 0.000 0.932 196 R HN 0.302 nan 8.270 nan 0.000 0.477 197 G N -0.260 108.304 108.800 -0.394 0.000 2.176 197 G HA2 -0.273 3.700 3.960 0.020 0.000 0.232 197 G HA3 -0.273 3.700 3.960 0.020 0.000 0.232 197 G C -0.237 174.488 174.900 -0.292 0.000 0.986 197 G CA -0.438 44.466 45.100 -0.327 0.000 0.643 197 G HN 0.357 nan 8.290 nan 0.000 0.522 198 Y N 1.379 121.619 120.300 -0.100 0.000 2.404 198 Y HA 0.611 5.172 4.550 0.019 0.000 0.344 198 Y C 0.822 176.534 175.900 -0.313 0.000 0.970 198 Y CA -0.484 57.474 58.100 -0.235 0.000 1.180 198 Y CB 1.692 40.077 38.460 -0.124 0.000 1.138 198 Y HN 0.085 nan 8.280 nan 0.000 0.510 199 S N 4.984 120.527 115.700 -0.263 0.000 2.438 199 S HA 0.530 5.013 4.470 0.020 0.000 0.293 199 S C -1.047 173.314 174.600 -0.398 0.000 1.141 199 S CA -0.524 57.547 58.200 -0.214 0.000 1.080 199 S CB -0.118 63.011 63.200 -0.118 0.000 0.978 199 S HN 0.502 nan 8.310 nan 0.000 0.479 200 F N 2.788 122.761 119.950 0.039 0.000 2.496 200 F HA 0.347 4.884 4.527 0.016 0.000 0.341 200 F C 1.293 177.102 175.800 0.015 0.000 1.134 200 F CA -0.613 57.401 58.000 0.024 0.000 0.968 200 F CB 2.147 41.154 39.000 0.011 0.000 1.205 200 F HN 0.689 nan 8.300 nan 0.000 0.436 201 T N -3.195 111.456 114.554 0.162 0.000 3.051 201 T HA 0.089 4.451 4.350 0.020 0.000 0.254 201 T C 0.796 175.543 174.700 0.079 0.000 0.916 201 T CA 0.431 62.588 62.100 0.095 0.000 0.894 201 T CB -0.052 68.846 68.868 0.050 0.000 1.251 201 T HN 0.465 nan 8.240 nan 0.000 0.517 202 T N 0.408 115.014 114.554 0.087 0.000 2.732 202 T HA 0.352 4.714 4.350 0.020 0.000 0.287 202 T C 1.368 176.110 174.700 0.070 0.000 0.993 202 T CA 0.320 62.461 62.100 0.069 0.000 0.966 202 T CB 0.603 69.510 68.868 0.064 0.000 1.047 202 T HN 0.026 nan 8.240 nan 0.000 0.527 203 T N 0.976 115.564 114.554 0.057 0.000 2.737 203 T HA 0.005 4.367 4.350 0.020 0.000 0.265 203 T C 2.398 177.130 174.700 0.053 0.000 1.038 203 T CA 1.383 63.514 62.100 0.053 0.000 1.144 203 T CB -0.920 67.978 68.868 0.050 0.000 0.866 203 T HN 0.779 nan 8.240 nan 0.000 0.434 204 A N 1.489 124.344 122.820 0.059 0.000 1.933 204 A HA -0.128 4.204 4.320 0.020 0.000 0.218 204 A C 2.172 179.802 177.584 0.077 0.000 1.175 204 A CA 1.604 53.677 52.037 0.060 0.000 0.628 204 A CB -0.503 18.534 19.000 0.061 0.000 0.814 204 A HN 0.576 nan 8.150 nan 0.000 0.444 205 E N -0.874 119.398 120.200 0.121 0.000 2.106 205 E HA -0.176 4.186 4.350 0.020 0.000 0.192 205 E C 2.262 178.910 176.600 0.080 0.000 0.984 205 E CA 1.055 57.583 56.400 0.213 0.000 0.806 205 E CB -0.150 29.761 29.700 0.350 0.000 0.750 205 E HN 0.611 nan 8.360 nan 0.000 0.458 206 R N 1.286 121.821 120.500 0.058 0.000 2.120 206 R HA -0.173 4.179 4.340 0.020 0.000 0.234 206 R C 1.822 178.090 176.300 -0.054 0.000 1.123 206 R CA 1.425 57.523 56.100 -0.004 0.000 0.975 206 R CB 0.075 30.387 30.300 0.019 0.000 0.866 206 R HN 0.162 nan 8.270 nan 0.000 0.446 207 E N 0.101 120.287 120.200 -0.024 0.000 2.110 207 E HA -0.177 4.185 4.350 0.020 0.000 0.193 207 E C 1.893 178.449 176.600 -0.073 0.000 0.988 207 E CA 1.016 57.398 56.400 -0.030 0.000 0.804 207 E CB 0.037 29.741 29.700 0.006 0.000 0.745 207 E HN 0.330 nan 8.360 nan 0.000 0.458 208 I N 0.711 121.218 120.570 -0.105 0.000 2.315 208 I HA -0.189 3.993 4.170 0.020 0.000 0.248 208 I C 2.327 178.203 176.117 -0.401 0.000 1.117 208 I CA 0.893 62.086 61.300 -0.179 0.000 1.404 208 I CB -0.679 37.264 38.000 -0.096 0.000 1.071 208 I HN 0.028 nan 8.210 nan 0.000 0.419 209 V N 0.933 120.553 119.914 -0.491 0.000 2.332 209 V HA -0.278 3.854 4.120 0.020 0.000 0.248 209 V C 2.728 178.664 176.094 -0.264 0.000 1.055 209 V CA 1.852 63.872 62.300 -0.466 0.000 1.038 209 V CB -0.831 30.774 31.823 -0.364 0.000 0.651 209 V HN 0.396 nan 8.190 nan 0.000 0.450 210 R N 0.053 120.451 120.500 -0.170 0.000 2.081 210 R HA -0.232 4.120 4.340 0.020 0.000 0.235 210 R C 2.124 178.360 176.300 -0.107 0.000 1.131 210 R CA 2.231 58.270 56.100 -0.101 0.000 0.960 210 R CB -0.394 29.869 30.300 -0.062 0.000 0.856 210 R HN 0.584 nan 8.270 nan 0.000 0.436 211 D N -0.060 120.269 120.400 -0.119 0.000 2.144 211 D HA -0.112 4.540 4.640 0.020 0.000 0.200 211 D C 1.838 178.050 176.300 -0.147 0.000 0.978 211 D CA 1.136 55.092 54.000 -0.074 0.000 0.833 211 D CB 0.045 40.854 40.800 0.015 0.000 0.961 211 D HN 0.286 nan 8.370 nan 0.000 0.470 212 I N 0.236 120.589 120.570 -0.361 0.000 2.179 212 I HA -0.238 3.945 4.170 0.020 0.000 0.242 212 I C 2.485 178.504 176.117 -0.164 0.000 1.088 212 I CA 1.013 62.044 61.300 -0.447 0.000 1.357 212 I CB -0.289 37.341 38.000 -0.617 0.000 1.051 212 I HN 0.037 nan 8.210 nan 0.000 0.409 213 K N 1.252 121.590 120.400 -0.104 0.000 2.032 213 K HA -0.232 4.100 4.320 0.020 0.000 0.209 213 K C 1.913 178.537 176.600 0.041 0.000 1.048 213 K CA 1.825 58.137 56.287 0.043 0.000 0.927 213 K CB -0.049 32.493 32.500 0.071 0.000 0.712 213 K HN 0.364 nan 8.250 nan 0.000 0.441 214 E N -0.068 120.104 120.200 -0.047 0.000 2.152 214 E HA -0.129 4.233 4.350 0.020 0.000 0.192 214 E C 1.879 178.463 176.600 -0.027 0.000 0.983 214 E CA 0.985 57.331 56.400 -0.091 0.000 0.818 214 E CB 0.199 29.845 29.700 -0.089 0.000 0.758 214 E HN 0.291 nan 8.360 nan 0.000 0.467 215 K N -0.152 120.258 120.400 0.018 0.000 2.276 215 K HA 0.140 4.472 4.320 0.020 0.000 0.198 215 K C 1.705 178.367 176.600 0.103 0.000 1.052 215 K CA 0.408 56.734 56.287 0.066 0.000 0.984 215 K CB 0.547 33.114 32.500 0.111 0.000 0.836 215 K HN 0.052 nan 8.250 nan 0.000 0.490 216 L N -0.234 121.056 121.223 0.111 0.000 2.749 216 L HA 0.310 4.662 4.340 0.020 0.000 0.242 216 L C 0.625 177.651 176.870 0.259 0.000 1.103 216 L CA -0.377 54.561 54.840 0.164 0.000 0.906 216 L CB 0.593 42.723 42.059 0.117 0.000 1.228 216 L HN -0.057 nan 8.230 nan 0.000 0.517 217 A N 0.516 123.496 122.820 0.267 0.000 2.332 217 A HA 0.516 4.848 4.320 0.020 0.000 0.258 217 A C -0.853 177.037 177.584 0.510 0.000 1.087 217 A CA 0.054 52.292 52.037 0.335 0.000 0.802 217 A CB 0.153 19.375 19.000 0.371 0.000 1.042 217 A HN 0.314 nan 8.150 nan 0.000 0.489 218 Y N -2.196 118.279 120.300 0.292 0.000 2.656 218 Y HA 0.586 5.148 4.550 0.020 0.000 0.334 218 Y C -1.184 174.829 175.900 0.189 0.000 1.179 218 Y CA -1.457 56.803 58.100 0.266 0.000 1.050 218 Y CB 0.736 39.315 38.460 0.198 0.000 1.308 218 Y HN 0.377 nan 8.280 nan 0.000 0.456 219 V N 3.016 123.089 119.914 0.266 0.000 2.385 219 V HA 0.660 4.793 4.120 0.020 0.000 0.269 219 V C 0.540 176.724 176.094 0.150 0.000 1.043 219 V CA -0.301 62.062 62.300 0.105 0.000 0.906 219 V CB 0.512 32.401 31.823 0.110 0.000 0.995 219 V HN 1.006 nan 8.190 nan 0.000 0.467 220 A N 4.459 127.306 122.820 0.045 0.000 2.477 220 A HA 0.328 4.661 4.320 0.020 0.000 0.246 220 A C 0.973 178.524 177.584 -0.055 0.000 1.078 220 A CA -0.203 51.838 52.037 0.006 0.000 0.770 220 A CB 0.214 19.125 19.000 -0.149 0.000 1.011 220 A HN 0.874 nan 8.150 nan 0.000 0.494 221 L N 1.134 122.327 121.223 -0.049 0.000 2.056 221 L HA 0.044 4.396 4.340 0.020 0.000 0.207 221 L C 0.458 177.263 176.870 -0.108 0.000 1.078 221 L CA 2.050 56.835 54.840 -0.091 0.000 0.749 221 L CB -0.093 41.930 42.059 -0.060 0.000 0.901 221 L HN 0.748 nan 8.230 nan 0.000 0.433 222 D N -1.623 118.726 120.400 -0.085 0.000 2.440 222 D HA 0.040 4.692 4.640 0.020 0.000 0.252 222 D C 0.623 176.897 176.300 -0.042 0.000 1.180 222 D CA -0.473 53.490 54.000 -0.063 0.000 0.894 222 D CB 0.722 41.481 40.800 -0.068 0.000 1.111 222 D HN 0.079 nan 8.370 nan 0.000 0.544 223 F N 3.696 123.575 119.950 -0.119 0.000 2.113 223 F HA -0.120 4.419 4.527 0.020 0.000 0.297 223 F C 1.592 177.393 175.800 0.002 0.000 1.103 223 F CA 1.580 59.548 58.000 -0.053 0.000 1.248 223 F CB 0.263 39.279 39.000 0.026 0.000 0.999 223 F HN 0.317 nan 8.300 nan 0.000 0.475 224 E N 0.949 121.125 120.200 -0.041 0.000 2.058 224 E HA -0.188 4.174 4.350 0.020 0.000 0.194 224 E C 2.361 178.859 176.600 -0.169 0.000 0.997 224 E CA 1.618 57.951 56.400 -0.112 0.000 0.801 224 E CB -1.141 28.568 29.700 0.015 0.000 0.746 224 E HN 0.450 nan 8.360 nan 0.000 0.450 225 A N 0.682 123.422 122.820 -0.133 0.000 1.933 225 A HA -0.221 4.111 4.320 0.020 0.000 0.218 225 A C 2.156 179.624 177.584 -0.194 0.000 1.175 225 A CA 1.788 53.746 52.037 -0.130 0.000 0.628 225 A CB -0.472 18.469 19.000 -0.099 0.000 0.814 225 A HN 0.193 nan 8.150 nan 0.000 0.444 226 E N -0.788 119.217 120.200 -0.326 0.000 2.106 226 E HA -0.112 4.251 4.350 0.020 0.000 0.192 226 E C 2.041 178.441 176.600 -0.334 0.000 0.984 226 E CA 1.136 57.221 56.400 -0.525 0.000 0.806 226 E CB -0.205 28.839 29.700 -1.093 0.000 0.750 226 E HN 0.448 nan 8.360 nan 0.000 0.458 227 M N 0.120 119.566 119.600 -0.256 0.000 2.117 227 M HA -0.171 4.322 4.480 0.020 0.000 0.262 227 M C 2.351 178.632 176.300 -0.031 0.000 1.065 227 M CA 1.638 56.910 55.300 -0.047 0.000 1.114 227 M CB -1.054 31.389 32.600 -0.263 0.000 1.361 227 M HN 0.266 nan 8.290 nan 0.000 0.408 228 Q N -0.187 119.565 119.800 -0.080 0.000 2.050 228 Q HA -0.157 4.195 4.340 0.020 0.000 0.202 228 Q C 1.734 177.719 176.000 -0.025 0.000 0.980 228 Q CA 2.366 58.141 55.803 -0.047 0.000 0.840 228 Q CB 0.012 28.718 28.738 -0.054 0.000 0.898 228 Q HN 0.453 nan 8.270 nan 0.000 0.424 229 T N 0.651 115.182 114.554 -0.038 0.000 2.720 229 T HA -0.175 4.187 4.350 0.020 0.000 0.268 229 T C 1.765 176.483 174.700 0.030 0.000 1.037 229 T CA 1.389 63.479 62.100 -0.016 0.000 1.144 229 T CB -0.417 68.427 68.868 -0.041 0.000 0.864 229 T HN 0.494 nan 8.240 nan 0.000 0.444 230 A N 1.147 124.013 122.820 0.077 0.000 1.969 230 A HA 0.266 4.598 4.320 0.020 0.000 0.218 230 A C 2.569 180.194 177.584 0.068 0.000 1.169 230 A CA 1.602 53.717 52.037 0.129 0.000 0.635 230 A CB -0.859 18.297 19.000 0.260 0.000 0.810 230 A HN 0.508 nan 8.150 nan 0.000 0.445 231 A N -0.848 121.995 122.820 0.039 0.000 2.014 231 A HA 0.068 4.400 4.320 0.020 0.000 0.218 231 A C 2.235 179.826 177.584 0.012 0.000 1.163 231 A CA 1.685 53.731 52.037 0.017 0.000 0.652 231 A CB -0.407 18.594 19.000 0.002 0.000 0.808 231 A HN 0.415 nan 8.150 nan 0.000 0.449 232 S N -0.766 114.942 115.700 0.013 0.000 2.501 232 S HA 0.184 4.666 4.470 0.020 0.000 0.220 232 S C 0.721 175.328 174.600 0.012 0.000 0.997 232 S CA 0.550 58.755 58.200 0.007 0.000 0.919 232 S CB -0.129 63.072 63.200 0.001 0.000 0.778 232 S HN 0.923 nan 8.310 nan 0.000 0.523 233 S N 0.132 115.845 115.700 0.022 0.000 2.655 233 S HA 0.335 4.817 4.470 0.020 0.000 0.266 233 S C 0.000 174.623 174.600 0.038 0.000 1.149 233 S CA -0.090 58.125 58.200 0.025 0.000 0.818 233 S CB 0.930 64.142 63.200 0.020 0.000 1.130 233 S HN 0.145 nan 8.310 nan 0.000 0.476 234 S N -0.135 115.588 115.700 0.038 0.000 2.614 234 S HA 0.457 4.939 4.470 0.020 0.000 0.230 234 S C 1.560 176.195 174.600 0.057 0.000 0.952 234 S CA 0.264 58.494 58.200 0.050 0.000 0.949 234 S CB -0.291 62.935 63.200 0.043 0.000 0.786 234 S HN 1.338 nan 8.310 nan 0.000 0.478 235 A N 1.961 124.812 122.820 0.052 0.000 1.972 235 A HA 0.165 4.497 4.320 0.020 0.000 0.219 235 A C 1.952 179.577 177.584 0.068 0.000 1.169 235 A CA 1.111 53.176 52.037 0.046 0.000 0.635 235 A CB -0.597 18.420 19.000 0.030 0.000 0.810 235 A HN 0.629 nan 8.150 nan 0.000 0.446 236 L N -0.350 120.938 121.223 0.109 0.000 2.592 236 L HA 0.104 4.457 4.340 0.020 0.000 0.227 236 L C 0.295 177.276 176.870 0.185 0.000 1.127 236 L CA -0.271 54.674 54.840 0.174 0.000 0.884 236 L CB -0.213 42.015 42.059 0.282 0.000 1.065 236 L HN 0.364 nan 8.230 nan 0.000 0.457 237 E N 1.258 121.538 120.200 0.133 0.000 2.404 237 E HA 0.225 4.587 4.350 0.020 0.000 0.261 237 E C -0.372 176.297 176.600 0.115 0.000 1.074 237 E CA 0.203 56.675 56.400 0.122 0.000 0.917 237 E CB 0.970 30.727 29.700 0.095 0.000 0.965 237 E HN -0.079 nan 8.360 nan 0.000 0.433 238 K N 0.463 120.936 120.400 0.121 0.000 2.502 238 K HA 0.215 4.547 4.320 0.020 0.000 0.257 238 K C -1.353 175.320 176.600 0.120 0.000 0.938 238 K CA -0.527 55.830 56.287 0.117 0.000 0.819 238 K CB 1.848 34.430 32.500 0.137 0.000 1.333 238 K HN 0.505 nan 8.250 nan 0.000 0.434 239 S N 1.735 117.500 115.700 0.109 0.000 2.541 239 S HA 0.542 5.024 4.470 0.020 0.000 0.283 239 S C -1.111 173.579 174.600 0.149 0.000 1.196 239 S CA -0.568 57.696 58.200 0.108 0.000 1.062 239 S CB 0.792 64.030 63.200 0.064 0.000 1.009 239 S HN 0.554 nan 8.310 nan 0.000 0.502 240 Y N 0.761 121.059 120.300 -0.003 0.000 2.386 240 Y HA 0.443 5.005 4.550 0.020 0.000 0.334 240 Y C -0.573 175.311 175.900 -0.027 0.000 1.002 240 Y CA -0.617 57.472 58.100 -0.018 0.000 1.068 240 Y CB 1.608 40.047 38.460 -0.035 0.000 1.203 240 Y HN 0.900 nan 8.280 nan 0.000 0.443 241 E N 6.797 126.668 120.200 -0.548 0.000 2.146 241 E HA 0.344 4.706 4.350 0.020 0.000 0.282 241 E C -0.940 175.410 176.600 -0.416 0.000 0.989 241 E CA -0.470 55.718 56.400 -0.352 0.000 0.799 241 E CB 0.776 30.323 29.700 -0.256 0.000 1.088 241 E HN 0.746 nan 8.360 nan 0.000 0.397 242 L N 5.516 126.681 121.223 -0.096 0.000 2.472 242 L HA 0.138 4.490 4.340 0.020 0.000 0.260 242 L C -1.484 175.377 176.870 -0.015 0.000 1.209 242 L CA -1.571 53.291 54.840 0.037 0.000 0.817 242 L CB 0.122 42.254 42.059 0.121 0.000 1.106 242 L HN 0.509 nan 8.230 nan 0.000 0.479 243 P HA -0.162 nan 4.420 nan 0.000 0.218 243 P C 0.812 178.117 177.300 0.009 0.000 1.149 243 P CA 1.039 64.144 63.100 0.010 0.000 0.817 243 P CB -0.009 31.712 31.700 0.035 0.000 0.785 244 D N -1.283 119.132 120.400 0.024 0.000 2.350 244 D HA -0.042 4.610 4.640 0.020 0.000 0.216 244 D C 1.535 177.838 176.300 0.005 0.000 0.968 244 D CA 1.354 55.365 54.000 0.018 0.000 0.894 244 D CB -0.773 40.043 40.800 0.027 0.000 0.909 244 D HN 0.286 nan 8.370 nan 0.000 0.520 245 G N -0.075 108.721 108.800 -0.005 0.000 2.259 245 G HA2 -0.283 3.689 3.960 0.020 0.000 0.217 245 G HA3 -0.283 3.689 3.960 0.020 0.000 0.217 245 G C 0.148 175.040 174.900 -0.015 0.000 1.001 245 G CA 0.138 45.228 45.100 -0.018 0.000 0.627 245 G HN 0.575 nan 8.290 nan 0.000 0.501 246 Q N 0.719 120.520 119.800 0.001 0.000 2.333 246 Q HA 0.386 4.738 4.340 0.020 0.000 0.299 246 Q C -0.193 175.807 176.000 -0.000 0.000 1.067 246 Q CA 0.407 56.216 55.803 0.009 0.000 0.943 246 Q CB 0.711 29.462 28.738 0.021 0.000 1.233 246 Q HN 0.294 nan 8.270 nan 0.000 0.401 247 V N 6.324 126.242 119.914 0.007 0.000 2.417 247 V HA 0.400 4.532 4.120 0.020 0.000 0.291 247 V C 0.157 176.266 176.094 0.025 0.000 1.024 247 V CA -0.498 61.806 62.300 0.008 0.000 0.861 247 V CB 1.104 32.931 31.823 0.007 0.000 0.985 247 V HN 0.678 nan 8.190 nan 0.000 0.436 248 I N 1.591 122.169 120.570 0.013 0.000 2.863 248 I HA 0.803 4.985 4.170 0.020 0.000 0.311 248 I C -0.214 175.947 176.117 0.074 0.000 1.026 248 I CA -0.398 60.875 61.300 -0.045 0.000 1.077 248 I CB 2.475 40.176 38.000 -0.498 0.000 1.262 248 I HN 0.405 nan 8.210 nan 0.000 0.461 249 T N 4.270 118.931 114.554 0.179 0.000 2.824 249 T HA 0.683 5.045 4.350 0.020 0.000 0.282 249 T C -0.472 174.359 174.700 0.218 0.000 0.993 249 T CA -0.241 61.969 62.100 0.183 0.000 0.967 249 T CB 1.307 70.273 68.868 0.163 0.000 0.960 249 T HN 0.401 nan 8.240 nan 0.000 0.441 250 I N 2.149 122.809 120.570 0.150 0.000 2.436 250 I HA 0.617 4.799 4.170 0.020 0.000 0.289 250 I C 0.872 177.049 176.117 0.100 0.000 1.010 250 I CA -0.486 60.886 61.300 0.120 0.000 1.098 250 I CB 2.054 40.099 38.000 0.076 0.000 1.266 250 I HN 0.787 nan 8.210 nan 0.000 0.434 251 G N 3.224 112.062 108.800 0.063 0.000 3.110 251 G HA2 0.037 4.009 3.960 0.020 0.000 0.207 251 G HA3 0.037 4.009 3.960 0.020 0.000 0.207 251 G C 0.777 175.667 174.900 -0.017 0.000 1.841 251 G CA 0.079 45.217 45.100 0.063 0.000 0.751 251 G HN 0.624 nan 8.290 nan 0.000 0.771 252 N N 1.054 119.672 118.700 -0.136 0.000 2.519 252 N HA -0.032 4.720 4.740 0.020 0.000 0.186 252 N C 1.396 176.464 175.510 -0.736 0.000 1.062 252 N CA 1.456 54.156 53.050 -0.584 0.000 0.910 252 N CB -0.239 37.971 38.487 -0.462 0.000 0.958 252 N HN 0.452 nan 8.380 nan 0.000 0.445 253 E N 0.679 120.673 120.200 -0.343 0.000 2.204 253 E HA -0.067 4.295 4.350 0.020 0.000 0.195 253 E C 1.857 178.308 176.600 -0.249 0.000 0.990 253 E CA 0.857 57.094 56.400 -0.271 0.000 0.821 253 E CB -0.122 29.488 29.700 -0.150 0.000 0.750 253 E HN 0.447 nan 8.360 nan 0.000 0.477 254 R N -0.247 120.135 120.500 -0.195 0.000 2.103 254 R HA -0.174 4.178 4.340 0.020 0.000 0.242 254 R C 1.961 178.141 176.300 -0.200 0.000 1.142 254 R CA 1.919 57.976 56.100 -0.072 0.000 0.960 254 R CB -0.422 29.970 30.300 0.154 0.000 0.858 254 R HN 0.407 nan 8.270 nan 0.000 0.439 255 F N -1.799 117.963 119.950 -0.313 0.000 2.720 255 F HA 0.370 4.910 4.527 0.021 0.000 0.301 255 F C 1.786 177.585 175.800 -0.002 0.000 1.103 255 F CA -0.561 57.218 58.000 -0.369 0.000 1.291 255 F CB -0.088 38.545 39.000 -0.611 0.000 1.086 255 F HN -0.321 nan 8.300 nan 0.000 0.592 256 R N 0.244 120.592 120.500 -0.253 0.000 2.092 256 R HA -0.101 4.251 4.340 0.020 0.000 0.231 256 R C 2.379 178.810 176.300 0.218 0.000 1.119 256 R CA 1.377 57.552 56.100 0.125 0.000 0.970 256 R CB -0.952 29.336 30.300 -0.019 0.000 0.864 256 R HN 0.583 nan 8.270 nan 0.000 0.440 257 C N 1.709 121.035 119.300 0.044 0.000 2.418 257 C HA -0.014 4.458 4.460 0.020 0.000 0.280 257 C C -0.533 174.468 174.990 0.018 0.000 1.223 257 C CA 0.831 59.922 59.018 0.121 0.000 1.736 257 C CB -0.990 26.756 27.740 0.011 0.000 2.056 257 C HN 0.301 nan 8.230 nan 0.000 0.459 258 P HA -0.013 nan 4.420 nan 0.000 0.237 258 P C 1.066 178.232 177.300 -0.223 0.000 1.178 258 P CA 1.340 64.123 63.100 -0.529 0.000 0.766 258 P CB -0.309 30.602 31.700 -1.315 0.000 0.876 259 E N 1.500 121.628 120.200 -0.122 0.000 2.209 259 E HA -0.161 4.201 4.350 0.020 0.000 0.196 259 E C 2.018 178.361 176.600 -0.428 0.000 0.993 259 E CA 1.376 57.633 56.400 -0.238 0.000 0.819 259 E CB -1.138 28.286 29.700 -0.460 0.000 0.745 259 E HN 0.138 nan 8.360 nan 0.000 0.477 260 A N 0.237 122.854 122.820 -0.339 0.000 2.024 260 A HA -0.167 4.165 4.320 0.020 0.000 0.220 260 A C 2.185 179.561 177.584 -0.347 0.000 1.164 260 A CA 1.343 53.135 52.037 -0.410 0.000 0.643 260 A CB -0.671 18.146 19.000 -0.305 0.000 0.806 260 A HN 0.368 nan 8.150 nan 0.000 0.451 261 L N -2.280 118.755 121.223 -0.313 0.000 2.083 261 L HA -0.161 4.191 4.340 0.020 0.000 0.209 261 L C 2.180 178.725 176.870 -0.542 0.000 1.083 261 L CA 1.307 55.888 54.840 -0.431 0.000 0.752 261 L CB -0.398 41.327 42.059 -0.556 0.000 0.899 261 L HN 0.466 nan 8.230 nan 0.000 0.433 262 F N -1.204 118.602 119.950 -0.240 0.000 2.530 262 F HA 0.072 4.612 4.527 0.021 0.000 0.292 262 F C 1.097 176.765 175.800 -0.220 0.000 1.109 262 F CA 0.165 58.062 58.000 -0.172 0.000 1.450 262 F CB 0.190 39.001 39.000 -0.316 0.000 1.114 262 F HN -0.015 nan 8.300 nan 0.000 0.560 263 Q N 0.630 120.228 119.800 -0.337 0.000 2.907 263 Q HA 0.201 4.553 4.340 0.020 0.000 0.262 263 Q C -2.149 173.585 176.000 -0.444 0.000 0.997 263 Q CA -1.576 53.941 55.803 -0.476 0.000 0.797 263 Q CB 1.167 29.329 28.738 -0.960 0.000 1.228 263 Q HN 0.038 nan 8.270 nan 0.000 0.466 264 P HA -0.193 nan 4.420 nan 0.000 0.225 264 P C 1.380 178.614 177.300 -0.109 0.000 1.148 264 P CA 1.190 64.178 63.100 -0.187 0.000 0.779 264 P CB 0.232 31.846 31.700 -0.144 0.000 0.780 265 S N -1.540 114.129 115.700 -0.052 0.000 2.440 265 S HA -0.190 4.292 4.470 0.020 0.000 0.238 265 S C 1.851 176.530 174.600 0.131 0.000 1.010 265 S CA 0.901 59.125 58.200 0.041 0.000 0.972 265 S CB -1.917 61.330 63.200 0.078 0.000 0.774 265 S HN 0.176 nan 8.310 nan 0.000 0.501 266 F N 1.342 121.177 119.950 -0.192 0.000 2.250 266 F HA 0.037 4.576 4.527 0.019 0.000 0.301 266 F C 1.586 177.156 175.800 -0.382 0.000 1.077 266 F CA 0.577 58.412 58.000 -0.275 0.000 1.348 266 F CB -0.131 38.621 39.000 -0.412 0.000 1.040 266 F HN 0.241 nan 8.300 nan 0.000 0.509 267 L N -0.577 120.552 121.223 -0.156 0.000 2.818 267 L HA 0.355 4.708 4.340 0.020 0.000 0.243 267 L C 1.305 178.129 176.870 -0.077 0.000 1.185 267 L CA 0.259 54.990 54.840 -0.182 0.000 0.988 267 L CB -0.204 41.726 42.059 -0.214 0.000 1.292 267 L HN 0.224 nan 8.230 nan 0.000 0.519 268 G N 0.957 109.733 108.800 -0.040 0.000 2.198 268 G HA2 -0.299 3.673 3.960 0.020 0.000 0.260 268 G HA3 -0.299 3.673 3.960 0.020 0.000 0.260 268 G C 0.098 174.980 174.900 -0.029 0.000 1.025 268 G CA 0.223 45.310 45.100 -0.021 0.000 0.769 268 G HN 0.328 nan 8.290 nan 0.000 0.507 269 M N -0.674 118.900 119.600 -0.043 0.000 2.367 269 M HA 0.406 4.898 4.480 0.020 0.000 0.339 269 M C 1.192 177.468 176.300 -0.040 0.000 1.177 269 M CA -0.420 54.851 55.300 -0.049 0.000 1.068 269 M CB 1.315 33.872 32.600 -0.072 0.000 1.602 269 M HN 0.156 nan 8.290 nan 0.000 0.457 270 E N 0.337 120.516 120.200 -0.035 0.000 2.442 270 E HA 0.066 4.428 4.350 0.020 0.000 0.195 270 E C -0.114 176.463 176.600 -0.039 0.000 1.030 270 E CA -0.044 56.338 56.400 -0.029 0.000 0.869 270 E CB 0.449 30.137 29.700 -0.021 0.000 0.857 270 E HN 0.597 nan 8.360 nan 0.000 0.505 271 S N 1.380 117.049 115.700 -0.053 0.000 2.563 271 S HA 0.176 4.658 4.470 0.020 0.000 0.284 271 S C 0.220 174.775 174.600 -0.075 0.000 1.331 271 S CA -0.365 57.796 58.200 -0.065 0.000 1.047 271 S CB 0.833 63.984 63.200 -0.081 0.000 0.859 271 S HN 0.304 nan 8.310 nan 0.000 0.514 272 A N 2.462 125.233 122.820 -0.082 0.000 2.445 272 A HA 0.554 4.886 4.320 0.020 0.000 0.242 272 A C 0.996 178.497 177.584 -0.139 0.000 1.075 272 A CA -0.065 51.907 52.037 -0.108 0.000 0.777 272 A CB -0.305 18.623 19.000 -0.119 0.000 1.013 272 A HN 0.924 nan 8.150 nan 0.000 0.493 273 G N -0.228 108.488 108.800 -0.140 0.000 2.667 273 G HA2 0.321 4.294 3.960 0.020 0.000 0.250 273 G HA3 0.321 4.294 3.960 0.020 0.000 0.250 273 G C 0.862 175.662 174.900 -0.168 0.000 1.212 273 G CA 0.014 45.055 45.100 -0.097 0.000 0.874 273 G HN 0.756 nan 8.290 nan 0.000 0.561 274 I N 0.559 121.024 120.570 -0.175 0.000 2.335 274 I HA -0.186 3.996 4.170 0.020 0.000 0.251 274 I C 2.683 178.777 176.117 -0.037 0.000 1.129 274 I CA 1.719 62.914 61.300 -0.174 0.000 1.402 274 I CB -0.346 37.470 38.000 -0.306 0.000 1.069 274 I HN 0.692 nan 8.210 nan 0.000 0.424 275 H N -0.216 118.839 119.070 -0.025 0.000 2.357 275 H HA -0.084 4.483 4.556 0.020 0.000 0.301 275 H C 1.787 177.179 175.328 0.108 0.000 1.082 275 H CA 1.702 57.817 56.048 0.112 0.000 1.342 275 H CB -0.931 28.966 29.762 0.225 0.000 1.389 275 H HN 0.452 nan 8.280 nan 0.000 0.511 276 E N 0.398 120.249 120.200 -0.582 0.000 2.107 276 E HA -0.074 4.288 4.350 0.020 0.000 0.191 276 E C 2.107 178.667 176.600 -0.068 0.000 0.982 276 E CA 1.362 57.590 56.400 -0.287 0.000 0.809 276 E CB 0.125 29.587 29.700 -0.397 0.000 0.756 276 E HN 0.534 nan 8.360 nan 0.000 0.459 277 T N 0.569 115.056 114.554 -0.112 0.000 2.684 277 T HA -0.151 4.211 4.350 0.020 0.000 0.267 277 T C 2.004 176.685 174.700 -0.031 0.000 1.036 277 T CA 1.738 63.798 62.100 -0.067 0.000 1.148 277 T CB -0.464 68.350 68.868 -0.090 0.000 0.863 277 T HN 0.166 nan 8.240 nan 0.000 0.436 278 T N 1.059 115.611 114.554 -0.002 0.000 2.652 278 T HA -0.134 4.228 4.350 0.020 0.000 0.267 278 T C 1.630 176.343 174.700 0.021 0.000 1.039 278 T CA 1.469 63.578 62.100 0.015 0.000 1.153 278 T CB -0.616 68.289 68.868 0.062 0.000 0.863 278 T HN 0.471 nan 8.240 nan 0.000 0.428 279 Y N 2.901 123.188 120.300 -0.023 0.000 2.114 279 Y HA -0.234 4.328 4.550 0.020 0.000 0.282 279 Y C 2.215 178.092 175.900 -0.039 0.000 1.165 279 Y CA 1.480 59.578 58.100 -0.003 0.000 1.148 279 Y CB -0.576 37.914 38.460 0.050 0.000 0.972 279 Y HN 0.116 nan 8.280 nan 0.000 0.504 280 N N -0.416 118.238 118.700 -0.075 0.000 2.166 280 N HA -0.195 4.557 4.740 0.020 0.000 0.186 280 N C 2.179 177.577 175.510 -0.186 0.000 1.019 280 N CA 1.420 54.379 53.050 -0.152 0.000 0.856 280 N CB -0.749 37.716 38.487 -0.037 0.000 0.993 280 N HN 0.418 nan 8.380 nan 0.000 0.426 281 S N 0.612 116.223 115.700 -0.149 0.000 2.355 281 S HA 0.034 4.516 4.470 0.020 0.000 0.222 281 S C 1.998 176.477 174.600 -0.201 0.000 1.031 281 S CA 0.535 58.647 58.200 -0.147 0.000 0.993 281 S CB -0.214 62.919 63.200 -0.111 0.000 0.859 281 S HN 0.221 nan 8.310 nan 0.000 0.453 282 I N 1.417 121.826 120.570 -0.268 0.000 2.208 282 I HA -0.187 3.995 4.170 0.020 0.000 0.245 282 I C 2.292 178.218 176.117 -0.318 0.000 1.097 282 I CA 1.136 62.229 61.300 -0.346 0.000 1.363 282 I CB -0.300 37.362 38.000 -0.563 0.000 1.051 282 I HN 0.358 nan 8.210 nan 0.000 0.413 283 M N 0.103 119.469 119.600 -0.389 0.000 2.476 283 M HA -0.118 4.374 4.480 0.020 0.000 0.262 283 M C 1.896 178.100 176.300 -0.160 0.000 1.079 283 M CA 1.395 56.510 55.300 -0.307 0.000 1.104 283 M CB -0.948 31.384 32.600 -0.445 0.000 1.409 283 M HN 0.161 nan 8.290 nan 0.000 0.467 284 K N -0.736 119.584 120.400 -0.133 0.000 2.486 284 K HA 0.032 4.364 4.320 0.020 0.000 0.194 284 K C 0.413 177.032 176.600 0.031 0.000 1.033 284 K CA 0.006 56.270 56.287 -0.038 0.000 1.004 284 K CB 0.152 32.630 32.500 -0.036 0.000 0.798 284 K HN 0.269 nan 8.250 nan 0.000 0.495 285 C N 1.517 120.795 119.300 -0.037 0.000 2.382 285 C HA 0.150 4.622 4.460 0.020 0.000 0.363 285 C C 0.385 175.362 174.990 -0.021 0.000 1.213 285 C CA -1.541 57.476 59.018 -0.001 0.000 2.363 285 C CB 0.789 28.478 27.740 -0.085 0.000 2.397 285 C HN 0.411 nan 8.230 nan 0.000 0.573 286 D N 1.147 121.532 120.400 -0.025 0.000 2.586 286 D HA -0.087 4.566 4.640 0.020 0.000 0.234 286 D C 1.126 177.386 176.300 -0.066 0.000 1.132 286 D CA 0.472 54.435 54.000 -0.062 0.000 0.860 286 D CB 0.828 41.561 40.800 -0.111 0.000 1.159 286 D HN 0.441 nan 8.370 nan 0.000 0.490 287 V N 4.247 124.137 119.914 -0.040 0.000 2.370 287 V HA -0.282 3.850 4.120 0.020 0.000 0.252 287 V C 1.296 177.381 176.094 -0.014 0.000 1.068 287 V CA 2.321 64.611 62.300 -0.017 0.000 1.061 287 V CB -0.190 31.632 31.823 -0.002 0.000 0.656 287 V HN 0.559 nan 8.190 nan 0.000 0.455 288 D N -0.177 120.200 120.400 -0.038 0.000 2.348 288 D HA -0.006 4.646 4.640 0.020 0.000 0.216 288 D C 1.657 177.930 176.300 -0.044 0.000 0.970 288 D CA 1.549 55.530 54.000 -0.031 0.000 0.889 288 D CB -0.014 40.761 40.800 -0.041 0.000 0.912 288 D HN 0.804 nan 8.370 nan 0.000 0.524 289 I N -2.995 117.518 120.570 -0.095 0.000 4.057 289 I HA 0.209 4.391 4.170 0.020 0.000 0.334 289 I C 1.733 177.849 176.117 -0.003 0.000 1.308 289 I CA -0.252 60.999 61.300 -0.082 0.000 1.125 289 I CB 0.326 38.135 38.000 -0.319 0.000 1.034 289 I HN -0.309 nan 8.210 nan 0.000 0.401 290 R N 1.875 122.372 120.500 -0.005 0.000 2.096 290 R HA -0.126 4.227 4.340 0.020 0.000 0.235 290 R C 2.187 178.563 176.300 0.126 0.000 1.127 290 R CA 1.591 57.684 56.100 -0.012 0.000 0.968 290 R CB -0.349 29.957 30.300 0.011 0.000 0.861 290 R HN 0.415 nan 8.270 nan 0.000 0.440 291 K N 0.975 121.486 120.400 0.185 0.000 2.063 291 K HA -0.194 4.138 4.320 0.020 0.000 0.208 291 K C 1.156 177.868 176.600 0.187 0.000 1.048 291 K CA 1.970 58.391 56.287 0.223 0.000 0.928 291 K CB 0.020 32.604 32.500 0.140 0.000 0.713 291 K HN 0.063 nan 8.250 nan 0.000 0.442 292 D N 0.568 121.052 120.400 0.139 0.000 2.264 292 D HA -0.097 4.555 4.640 0.020 0.000 0.208 292 D C 1.912 178.273 176.300 0.102 0.000 0.966 292 D CA 0.762 54.839 54.000 0.128 0.000 0.864 292 D CB 0.075 40.972 40.800 0.162 0.000 0.933 292 D HN 0.285 nan 8.370 nan 0.000 0.499 293 L N -0.610 120.646 121.223 0.056 0.000 2.068 293 L HA -0.126 4.226 4.340 0.020 0.000 0.204 293 L C 2.272 179.146 176.870 0.007 0.000 1.076 293 L CA 0.751 55.579 54.840 -0.020 0.000 0.753 293 L CB -0.529 41.446 42.059 -0.139 0.000 0.910 293 L HN -0.017 nan 8.230 nan 0.000 0.439 294 Y N 0.670 121.002 120.300 0.054 0.000 2.274 294 Y HA -0.132 4.430 4.550 0.020 0.000 0.290 294 Y C 2.448 178.382 175.900 0.057 0.000 1.145 294 Y CA 1.288 59.426 58.100 0.062 0.000 1.203 294 Y CB -0.802 37.698 38.460 0.067 0.000 0.984 294 Y HN 0.114 nan 8.280 nan 0.000 0.533 295 G N -1.092 107.838 108.800 0.217 0.000 2.985 295 G HA2 -0.058 3.915 3.960 0.020 0.000 0.209 295 G HA3 -0.058 3.915 3.960 0.020 0.000 0.209 295 G C 0.463 175.423 174.900 0.099 0.000 1.165 295 G CA 0.034 45.217 45.100 0.138 0.000 0.776 295 G HN 0.256 nan 8.290 nan 0.000 0.541 296 N N 0.601 119.356 118.700 0.092 0.000 2.651 296 N HA 0.112 4.865 4.740 0.020 0.000 0.277 296 N C -0.992 174.549 175.510 0.051 0.000 1.787 296 N CA -0.131 52.956 53.050 0.062 0.000 0.818 296 N CB 1.964 40.481 38.487 0.051 0.000 1.316 296 N HN -0.115 nan 8.380 nan 0.000 0.503 297 V N 1.565 121.518 119.914 0.065 0.000 2.389 297 V HA 0.249 4.381 4.120 0.020 0.000 0.264 297 V C 0.505 176.628 176.094 0.048 0.000 1.049 297 V CA -0.381 61.953 62.300 0.056 0.000 0.932 297 V CB 1.235 33.109 31.823 0.085 0.000 1.011 297 V HN 0.001 nan 8.190 nan 0.000 0.475 298 V N 7.144 127.076 119.914 0.030 0.000 2.370 298 V HA 0.398 4.530 4.120 0.020 0.000 0.283 298 V C 0.112 176.220 176.094 0.023 0.000 1.023 298 V CA -0.490 61.825 62.300 0.025 0.000 0.857 298 V CB 1.528 33.357 31.823 0.010 0.000 0.985 298 V HN 0.625 nan 8.190 nan 0.000 0.443 299 L N 4.099 125.342 121.223 0.033 0.000 2.326 299 L HA 0.622 4.974 4.340 0.020 0.000 0.278 299 L C 0.352 177.231 176.870 0.016 0.000 1.092 299 L CA 0.294 55.152 54.840 0.031 0.000 0.810 299 L CB 1.497 43.585 42.059 0.049 0.000 1.153 299 L HN 0.694 nan 8.230 nan 0.000 0.439 300 S N 1.412 117.115 115.700 0.005 0.000 2.546 300 S HA 0.893 5.375 4.470 0.020 0.000 0.274 300 S C -0.476 174.111 174.600 -0.022 0.000 1.121 300 S CA 0.217 58.412 58.200 -0.008 0.000 0.887 300 S CB 1.894 65.090 63.200 -0.008 0.000 1.094 300 S HN 1.114 nan 8.310 nan 0.000 0.474 301 G N 1.543 110.312 108.800 -0.051 0.000 2.629 301 G HA2 0.168 4.140 3.960 0.020 0.000 0.686 301 G HA3 0.168 4.140 3.960 0.020 0.000 0.686 301 G C 0.713 175.546 174.900 -0.110 0.000 1.232 301 G CA -0.042 45.012 45.100 -0.077 0.000 0.803 301 G HN 1.504 nan 8.290 nan 0.000 0.638 302 G N -0.829 107.883 108.800 -0.146 0.000 2.442 302 G HA2 0.010 3.983 3.960 0.020 0.000 0.219 302 G HA3 0.010 3.983 3.960 0.020 0.000 0.219 302 G C 1.676 176.476 174.900 -0.167 0.000 1.141 302 G CA 2.318 47.310 45.100 -0.180 0.000 0.763 302 G HN 1.345 nan 8.290 nan 0.000 0.554 303 T N 0.624 115.126 114.554 -0.088 0.000 3.113 303 T HA 0.007 4.369 4.350 0.020 0.000 0.256 303 T C 2.425 177.172 174.700 0.078 0.000 1.131 303 T CA 1.411 63.504 62.100 -0.011 0.000 1.074 303 T CB -0.144 68.766 68.868 0.070 0.000 0.944 303 T HN 0.543 nan 8.240 nan 0.000 0.516 304 T N -0.551 114.012 114.554 0.016 0.000 3.129 304 T HA 0.165 4.527 4.350 0.020 0.000 0.251 304 T C 1.611 176.336 174.700 0.043 0.000 1.117 304 T CA -0.031 62.113 62.100 0.074 0.000 1.034 304 T CB -0.292 68.601 68.868 0.042 0.000 0.968 304 T HN 0.086 nan 8.240 nan 0.000 0.526 305 M N 0.770 120.304 119.600 -0.110 0.000 2.618 305 M HA 0.324 4.817 4.480 0.020 0.000 0.240 305 M C -0.258 175.968 176.300 -0.124 0.000 1.123 305 M CA -0.402 54.813 55.300 -0.142 0.000 1.060 305 M CB -1.185 31.285 32.600 -0.216 0.000 1.535 305 M HN 0.283 nan 8.290 nan 0.000 0.507 306 F N 2.215 122.203 119.950 0.063 0.000 2.602 306 F HA 0.088 4.626 4.527 0.019 0.000 0.385 306 F C -1.545 174.325 175.800 0.117 0.000 1.063 306 F CA -1.568 56.493 58.000 0.102 0.000 1.233 306 F CB -0.564 38.511 39.000 0.126 0.000 1.067 306 F HN -0.008 nan 8.300 nan 0.000 0.564 307 P HA 0.089 nan 4.420 nan 0.000 0.265 307 P C 0.751 178.206 177.300 0.259 0.000 1.187 307 P CA 1.075 64.306 63.100 0.217 0.000 0.766 307 P CB 0.622 32.431 31.700 0.182 0.000 0.820 308 G N 2.513 111.419 108.800 0.177 0.000 2.199 308 G HA2 -0.336 3.636 3.960 0.020 0.000 0.254 308 G HA3 -0.336 3.636 3.960 0.020 0.000 0.254 308 G C 0.916 175.903 174.900 0.144 0.000 0.982 308 G CA 0.223 45.415 45.100 0.153 0.000 0.632 308 G HN 0.558 nan 8.290 nan 0.000 0.529 309 I N 0.913 121.605 120.570 0.204 0.000 2.315 309 I HA 0.104 4.286 4.170 0.020 0.000 0.248 309 I C 2.898 179.130 176.117 0.191 0.000 1.117 309 I CA 2.118 63.565 61.300 0.245 0.000 1.404 309 I CB -0.206 37.981 38.000 0.311 0.000 1.071 309 I HN 0.353 nan 8.210 nan 0.000 0.419 310 A N 0.207 123.111 122.820 0.139 0.000 1.898 310 A HA -0.230 4.102 4.320 0.020 0.000 0.216 310 A C 1.924 179.555 177.584 0.079 0.000 1.181 310 A CA 1.944 54.046 52.037 0.109 0.000 0.620 310 A CB -0.690 18.361 19.000 0.085 0.000 0.819 310 A HN 0.419 nan 8.150 nan 0.000 0.442 311 D N -0.676 119.758 120.400 0.057 0.000 2.123 311 D HA -0.164 4.489 4.640 0.020 0.000 0.196 311 D C 2.103 178.397 176.300 -0.009 0.000 0.992 311 D CA 1.601 55.615 54.000 0.023 0.000 0.833 311 D CB -0.214 40.594 40.800 0.013 0.000 0.954 311 D HN 0.402 nan 8.370 nan 0.000 0.455 312 R N 0.058 120.538 120.500 -0.034 0.000 2.073 312 R HA 0.020 4.372 4.340 0.020 0.000 0.229 312 R C 2.120 178.363 176.300 -0.096 0.000 1.120 312 R CA 0.878 56.873 56.100 -0.175 0.000 0.967 312 R CB -0.377 29.678 30.300 -0.407 0.000 0.862 312 R HN 0.023 nan 8.270 nan 0.000 0.436 313 M N 0.508 120.165 119.600 0.094 0.000 2.108 313 M HA -0.145 4.347 4.480 0.020 0.000 0.261 313 M C 2.003 178.375 176.300 0.121 0.000 1.066 313 M CA 1.913 57.331 55.300 0.196 0.000 1.107 313 M CB -1.275 31.459 32.600 0.224 0.000 1.356 313 M HN 0.336 nan 8.290 nan 0.000 0.406 314 N N 0.396 119.143 118.700 0.079 0.000 2.069 314 N HA -0.218 4.534 4.740 0.020 0.000 0.191 314 N C 1.785 177.315 175.510 0.032 0.000 1.031 314 N CA 1.645 54.732 53.050 0.061 0.000 0.852 314 N CB 0.021 38.533 38.487 0.043 0.000 1.018 314 N HN 0.272 nan 8.380 nan 0.000 0.423 315 K N 0.357 120.754 120.400 -0.006 0.000 2.032 315 K HA -0.181 4.151 4.320 0.020 0.000 0.209 315 K C 1.565 178.148 176.600 -0.028 0.000 1.048 315 K CA 1.370 57.636 56.287 -0.034 0.000 0.927 315 K CB 0.036 32.489 32.500 -0.077 0.000 0.712 315 K HN 0.247 nan 8.250 nan 0.000 0.441 316 E N 0.671 120.855 120.200 -0.027 0.000 2.072 316 E HA -0.164 4.198 4.350 0.020 0.000 0.190 316 E C 2.035 178.696 176.600 0.102 0.000 0.982 316 E CA 0.665 57.069 56.400 0.007 0.000 0.803 316 E CB -0.209 29.466 29.700 -0.040 0.000 0.755 316 E HN 0.231 nan 8.360 nan 0.000 0.453 317 L N 1.168 122.473 121.223 0.136 0.000 2.109 317 L HA -0.073 4.279 4.340 0.020 0.000 0.207 317 L C 2.183 179.105 176.870 0.088 0.000 1.086 317 L CA 1.616 56.560 54.840 0.173 0.000 0.760 317 L CB -0.767 41.434 42.059 0.236 0.000 0.910 317 L HN 0.026 nan 8.230 nan 0.000 0.437 318 T N -0.325 114.254 114.554 0.040 0.000 2.759 318 T HA -0.193 4.169 4.350 0.020 0.000 0.269 318 T C 1.859 176.538 174.700 -0.034 0.000 1.042 318 T CA 1.342 63.434 62.100 -0.013 0.000 1.140 318 T CB -0.400 68.461 68.868 -0.012 0.000 0.864 318 T HN 0.501 nan 8.240 nan 0.000 0.455 319 A N 0.637 123.442 122.820 -0.025 0.000 1.969 319 A HA 0.126 4.458 4.320 0.020 0.000 0.218 319 A C 2.221 179.757 177.584 -0.079 0.000 1.169 319 A CA 0.963 52.975 52.037 -0.043 0.000 0.635 319 A CB -0.552 18.429 19.000 -0.032 0.000 0.810 319 A HN 0.479 nan 8.150 nan 0.000 0.445 320 L N -1.000 120.160 121.223 -0.105 0.000 2.209 320 L HA 0.138 4.490 4.340 0.020 0.000 0.207 320 L C 1.587 178.326 176.870 -0.217 0.000 1.094 320 L CA 0.310 54.977 54.840 -0.288 0.000 0.790 320 L CB -0.334 41.437 42.059 -0.480 0.000 0.932 320 L HN 0.384 nan 8.230 nan 0.000 0.447 321 A N -0.121 122.653 122.820 -0.077 0.000 2.286 321 A HA 0.503 4.835 4.320 0.020 0.000 0.286 321 A C -2.229 175.287 177.584 -0.114 0.000 1.097 321 A CA -1.254 50.720 52.037 -0.105 0.000 0.821 321 A CB -0.281 18.439 19.000 -0.467 0.000 1.076 321 A HN -0.070 nan 8.150 nan 0.000 0.490 322 P HA 0.044 nan 4.420 nan 0.000 0.267 322 P C 0.940 178.186 177.300 -0.091 0.000 1.200 322 P CA 0.491 63.551 63.100 -0.067 0.000 0.772 322 P CB 0.662 32.337 31.700 -0.043 0.000 0.855 323 S N 0.030 115.696 115.700 -0.058 0.000 2.474 323 S HA -0.124 4.358 4.470 0.020 0.000 0.235 323 S C 1.366 175.936 174.600 -0.050 0.000 0.997 323 S CA 1.534 59.703 58.200 -0.052 0.000 0.949 323 S CB -1.354 61.826 63.200 -0.034 0.000 0.766 323 S HN 0.589 nan 8.310 nan 0.000 0.517 324 T N -1.589 112.936 114.554 -0.048 0.000 3.107 324 T HA 0.351 4.713 4.350 0.020 0.000 0.249 324 T C 0.400 175.071 174.700 -0.049 0.000 1.096 324 T CA -0.318 61.760 62.100 -0.036 0.000 1.012 324 T CB -0.408 68.448 68.868 -0.020 0.000 0.977 324 T HN 0.319 nan 8.240 nan 0.000 0.527 325 M N 3.024 122.566 119.600 -0.096 0.000 2.188 325 M HA 0.307 4.799 4.480 0.020 0.000 0.354 325 M C -0.004 176.235 176.300 -0.102 0.000 1.342 325 M CA -1.017 54.199 55.300 -0.139 0.000 1.117 325 M CB 0.570 32.956 32.600 -0.358 0.000 1.670 325 M HN 0.079 nan 8.290 nan 0.000 0.466 326 K N 5.966 126.346 120.400 -0.034 0.000 2.316 326 K HA 0.287 4.619 4.320 0.020 0.000 0.289 326 K C -1.211 175.408 176.600 0.032 0.000 1.070 326 K CA -0.417 55.871 56.287 0.002 0.000 0.928 326 K CB 0.351 32.867 32.500 0.026 0.000 1.039 326 K HN 0.648 nan 8.250 nan 0.000 0.480 327 I N 4.512 125.099 120.570 0.029 0.000 2.353 327 I HA 0.263 4.445 4.170 0.020 0.000 0.293 327 I C -0.132 176.034 176.117 0.081 0.000 0.992 327 I CA -0.346 61.005 61.300 0.084 0.000 1.268 327 I CB 1.142 39.186 38.000 0.074 0.000 1.387 327 I HN 0.666 nan 8.210 nan 0.000 0.478 328 K N 6.867 127.327 120.400 0.101 0.000 2.507 328 K HA 0.514 4.846 4.320 0.020 0.000 0.252 328 K C -1.426 175.224 176.600 0.084 0.000 0.943 328 K CA -0.582 55.753 56.287 0.079 0.000 0.808 328 K CB 1.635 34.176 32.500 0.068 0.000 1.142 328 K HN 0.352 nan 8.250 nan 0.000 0.426 329 I N 5.554 126.169 120.570 0.076 0.000 2.336 329 I HA 0.308 4.490 4.170 0.020 0.000 0.292 329 I C -0.079 176.076 176.117 0.063 0.000 0.991 329 I CA -0.906 60.440 61.300 0.077 0.000 1.227 329 I CB 1.116 39.167 38.000 0.085 0.000 1.366 329 I HN 0.534 nan 8.210 nan 0.000 0.466 330 I N 5.698 126.302 120.570 0.057 0.000 2.328 330 I HA 0.399 4.581 4.170 0.020 0.000 0.287 330 I C 0.467 176.613 176.117 0.047 0.000 1.012 330 I CA -0.548 60.780 61.300 0.048 0.000 1.195 330 I CB 1.219 39.243 38.000 0.041 0.000 1.350 330 I HN 0.624 nan 8.210 nan 0.000 0.464 331 A N 8.911 131.759 122.820 0.047 0.000 3.030 331 A HA 0.684 5.016 4.320 0.020 0.000 0.335 331 A C -2.548 175.060 177.584 0.040 0.000 1.089 331 A CA -1.211 50.853 52.037 0.047 0.000 0.807 331 A CB 0.077 19.112 19.000 0.058 0.000 1.099 331 A HN 0.381 nan 8.150 nan 0.000 0.474 332 P HA 0.190 nan 4.420 nan 0.000 0.268 332 P C -1.999 175.322 177.300 0.036 0.000 1.205 332 P CA -0.968 62.155 63.100 0.038 0.000 0.771 332 P CB 0.655 32.380 31.700 0.041 0.000 0.858 333 P HA -0.171 nan 4.420 nan 0.000 0.218 333 P C 1.009 178.335 177.300 0.043 0.000 1.148 333 P CA 1.300 64.421 63.100 0.036 0.000 0.822 333 P CB -0.157 31.565 31.700 0.037 0.000 0.784 334 E N 1.017 121.254 120.200 0.063 0.000 2.463 334 E HA -0.108 4.254 4.350 0.020 0.000 0.191 334 E C 1.374 178.021 176.600 0.078 0.000 1.083 334 E CA 0.118 56.580 56.400 0.103 0.000 0.872 334 E CB -0.671 29.106 29.700 0.128 0.000 0.966 334 E HN 0.385 nan 8.360 nan 0.000 0.491 335 R N 1.125 121.637 120.500 0.021 0.000 2.237 335 R HA -0.015 4.337 4.340 0.020 0.000 0.219 335 R C 1.986 178.236 176.300 -0.083 0.000 1.080 335 R CA 0.815 56.911 56.100 -0.007 0.000 0.995 335 R CB -0.430 29.867 30.300 -0.004 0.000 0.875 335 R HN 0.007 nan 8.270 nan 0.000 0.462 336 K N 0.404 120.685 120.400 -0.199 0.000 2.209 336 K HA -0.148 4.184 4.320 0.020 0.000 0.204 336 K C 0.231 176.479 176.600 -0.587 0.000 1.048 336 K CA 1.278 57.284 56.287 -0.469 0.000 0.940 336 K CB 0.082 32.143 32.500 -0.732 0.000 0.729 336 K HN 0.322 nan 8.250 nan 0.000 0.451 337 Y N -0.629 119.693 120.300 0.037 0.000 2.612 337 Y HA 0.110 4.671 4.550 0.019 0.000 0.250 337 Y C 1.818 177.803 175.900 0.142 0.000 1.175 337 Y CA -0.134 58.018 58.100 0.087 0.000 1.205 337 Y CB 0.426 38.920 38.460 0.057 0.000 1.201 337 Y HN 0.080 nan 8.280 nan 0.000 0.532 338 S N -1.506 114.294 115.700 0.167 0.000 2.399 338 S HA -0.153 4.329 4.470 0.020 0.000 0.231 338 S C 1.896 176.566 174.600 0.117 0.000 1.022 338 S CA 1.326 59.606 58.200 0.133 0.000 0.983 338 S CB -0.955 62.285 63.200 0.068 0.000 0.803 338 S HN 0.194 nan 8.310 nan 0.000 0.480 339 V N 0.477 120.458 119.914 0.111 0.000 2.261 339 V HA -0.162 3.970 4.120 0.020 0.000 0.246 339 V C 2.180 178.331 176.094 0.095 0.000 1.047 339 V CA 2.033 64.379 62.300 0.076 0.000 1.015 339 V CB -1.107 30.760 31.823 0.072 0.000 0.642 339 V HN 0.728 nan 8.190 nan 0.000 0.446 340 W N 0.515 121.847 121.300 0.054 0.000 2.335 340 W HA -0.211 4.461 4.660 0.020 0.000 0.311 340 W C 2.255 178.791 176.519 0.029 0.000 1.213 340 W CA 2.061 59.434 57.345 0.048 0.000 1.274 340 W CB -0.224 29.283 29.460 0.078 0.000 1.148 340 W HN 0.190 nan 8.180 nan 0.000 0.498 341 I N 0.329 121.076 120.570 0.296 0.000 2.226 341 I HA -0.233 3.949 4.170 0.020 0.000 0.245 341 I C 2.686 178.751 176.117 -0.086 0.000 1.100 341 I CA 1.582 62.967 61.300 0.141 0.000 1.374 341 I CB -1.354 36.786 38.000 0.234 0.000 1.057 341 I HN 0.170 nan 8.210 nan 0.000 0.413 342 G N 0.600 109.372 108.800 -0.046 0.000 2.440 342 G HA2 -0.219 3.753 3.960 0.020 0.000 0.218 342 G HA3 -0.219 3.753 3.960 0.020 0.000 0.218 342 G C 1.736 176.535 174.900 -0.167 0.000 1.154 342 G CA 0.905 45.974 45.100 -0.053 0.000 0.767 342 G HN 0.504 nan 8.290 nan 0.000 0.552 343 G N 0.317 108.954 108.800 -0.272 0.000 2.440 343 G HA2 -0.231 3.742 3.960 0.020 0.000 0.218 343 G HA3 -0.231 3.742 3.960 0.020 0.000 0.218 343 G C 2.103 176.675 174.900 -0.547 0.000 1.154 343 G CA 1.652 46.513 45.100 -0.399 0.000 0.767 343 G HN 0.517 nan 8.290 nan 0.000 0.552 344 S N 0.095 115.359 115.700 -0.726 0.000 2.368 344 S HA -0.066 4.416 4.470 0.020 0.000 0.225 344 S C 2.418 176.795 174.600 -0.372 0.000 1.030 344 S CA 1.191 59.002 58.200 -0.650 0.000 0.999 344 S CB -0.270 62.478 63.200 -0.753 0.000 0.844 344 S HN 0.382 nan 8.310 nan 0.000 0.459 345 I N 1.080 121.474 120.570 -0.293 0.000 2.163 345 I HA -0.141 4.041 4.170 0.020 0.000 0.240 345 I C 2.434 178.366 176.117 -0.308 0.000 1.081 345 I CA 1.234 62.399 61.300 -0.226 0.000 1.353 345 I CB -0.434 37.473 38.000 -0.155 0.000 1.054 345 I HN 0.334 nan 8.210 nan 0.000 0.407 346 L N 1.061 122.067 121.223 -0.362 0.000 2.012 346 L HA -0.227 4.125 4.340 0.020 0.000 0.210 346 L C 2.611 179.010 176.870 -0.786 0.000 1.073 346 L CA 1.981 56.544 54.840 -0.463 0.000 0.748 346 L CB -0.363 41.463 42.059 -0.388 0.000 0.891 346 L HN 0.221 nan 8.230 nan 0.000 0.431 347 A N -1.493 120.715 122.820 -1.020 0.000 2.121 347 A HA -0.127 4.205 4.320 0.020 0.000 0.218 347 A C 2.259 179.375 177.584 -0.781 0.000 1.154 347 A CA 1.716 52.738 52.037 -1.693 0.000 0.679 347 A CB -0.516 17.912 19.000 -0.954 0.000 0.795 347 A HN 0.550 nan 8.150 nan 0.000 0.458 348 S N -0.535 114.920 115.700 -0.409 0.000 2.501 348 S HA 0.240 4.722 4.470 0.020 0.000 0.220 348 S C 0.620 175.173 174.600 -0.080 0.000 0.997 348 S CA -0.279 57.833 58.200 -0.147 0.000 0.919 348 S CB -0.246 62.887 63.200 -0.112 0.000 0.778 348 S HN 0.484 nan 8.310 nan 0.000 0.523 349 L N 2.394 123.535 121.223 -0.137 0.000 2.456 349 L HA 0.081 4.433 4.340 0.020 0.000 0.272 349 L C 1.757 178.641 176.870 0.023 0.000 1.189 349 L CA -0.339 54.458 54.840 -0.072 0.000 0.846 349 L CB 0.430 42.416 42.059 -0.123 0.000 1.111 349 L HN 0.271 nan 8.230 nan 0.000 0.475 350 S N -0.611 115.097 115.700 0.014 0.000 2.440 350 S HA -0.170 4.312 4.470 0.020 0.000 0.238 350 S C 1.535 176.163 174.600 0.047 0.000 1.010 350 S CA 1.311 59.536 58.200 0.041 0.000 0.972 350 S CB -0.648 62.562 63.200 0.017 0.000 0.774 350 S HN 0.881 nan 8.310 nan 0.000 0.501 351 T N -1.862 112.702 114.554 0.016 0.000 3.088 351 T HA 0.165 4.527 4.350 0.020 0.000 0.259 351 T C 1.232 175.931 174.700 -0.001 0.000 1.122 351 T CA 0.121 62.220 62.100 -0.002 0.000 1.095 351 T CB -0.628 68.216 68.868 -0.040 0.000 0.930 351 T HN 0.286 nan 8.240 nan 0.000 0.508 352 F N 3.564 123.412 119.950 -0.169 0.000 2.126 352 F HA -0.132 4.407 4.527 0.020 0.000 0.299 352 F C 2.561 178.202 175.800 -0.264 0.000 1.096 352 F CA 1.564 59.362 58.000 -0.336 0.000 1.255 352 F CB -0.623 38.205 39.000 -0.286 0.000 0.997 352 F HN 0.349 nan 8.300 nan 0.000 0.479 353 Q N -0.948 118.877 119.800 0.041 0.000 2.291 353 Q HA -0.195 4.157 4.340 0.020 0.000 0.206 353 Q C 1.176 177.223 176.000 0.080 0.000 0.976 353 Q CA 1.236 57.143 55.803 0.173 0.000 0.875 353 Q CB -0.570 28.275 28.738 0.178 0.000 0.927 353 Q HN 0.417 nan 8.270 nan 0.000 0.450 354 Q N -0.507 119.276 119.800 -0.028 0.000 2.280 354 Q HA 0.270 4.622 4.340 0.020 0.000 0.201 354 Q C 1.195 177.158 176.000 -0.061 0.000 0.890 354 Q CA 0.281 56.075 55.803 -0.014 0.000 0.947 354 Q CB 0.513 29.251 28.738 0.000 0.000 1.081 354 Q HN 0.529 nan 8.270 nan 0.000 0.502 355 M N -1.729 117.733 119.600 -0.230 0.000 2.615 355 M HA 0.090 4.582 4.480 0.020 0.000 0.262 355 M C -0.085 176.105 176.300 -0.183 0.000 1.198 355 M CA 0.143 55.282 55.300 -0.269 0.000 1.165 355 M CB 0.447 32.722 32.600 -0.541 0.000 1.310 355 M HN 0.084 nan 8.290 nan 0.000 0.494 356 W N 1.699 122.840 121.300 -0.265 0.000 2.253 356 W HA 0.058 4.729 4.660 0.019 0.000 0.348 356 W C -0.110 176.455 176.519 0.076 0.000 1.267 356 W CA -0.360 56.908 57.345 -0.129 0.000 1.298 356 W CB 0.080 29.375 29.460 -0.275 0.000 1.181 356 W HN 0.012 nan 8.180 nan 0.000 0.585 357 I N 3.384 124.241 120.570 0.479 0.000 2.396 357 I HA 0.055 4.237 4.170 0.020 0.000 0.289 357 I C 0.694 177.048 176.117 0.395 0.000 1.056 357 I CA -0.294 61.230 61.300 0.372 0.000 1.365 357 I CB 0.187 38.436 38.000 0.415 0.000 1.407 357 I HN 0.336 nan 8.210 nan 0.000 0.509 358 S N 4.778 120.603 115.700 0.208 0.000 2.672 358 S HA 0.274 4.756 4.470 0.020 0.000 0.276 358 S C 0.922 175.514 174.600 -0.015 0.000 1.207 358 S CA -0.823 57.459 58.200 0.136 0.000 1.002 358 S CB 1.919 65.155 63.200 0.060 0.000 0.998 358 S HN 0.684 nan 8.310 nan 0.000 0.542 359 K N 1.069 121.486 120.400 0.029 0.000 2.074 359 K HA -0.186 4.146 4.320 0.020 0.000 0.209 359 K C 1.852 178.365 176.600 -0.145 0.000 1.048 359 K CA 2.160 58.368 56.287 -0.133 0.000 0.926 359 K CB -0.420 32.114 32.500 0.057 0.000 0.713 359 K HN 0.778 nan 8.250 nan 0.000 0.444 360 E N 0.140 120.301 120.200 -0.066 0.000 2.077 360 E HA -0.206 4.156 4.350 0.020 0.000 0.193 360 E C 2.046 178.599 176.600 -0.078 0.000 0.989 360 E CA 1.540 57.906 56.400 -0.056 0.000 0.800 360 E CB -0.063 29.619 29.700 -0.029 0.000 0.746 360 E HN 0.479 nan 8.360 nan 0.000 0.452 361 E N 0.025 120.180 120.200 -0.075 0.000 2.077 361 E HA -0.213 4.149 4.350 0.020 0.000 0.193 361 E C 1.880 178.399 176.600 -0.135 0.000 0.989 361 E CA 0.990 57.346 56.400 -0.073 0.000 0.800 361 E CB -0.187 29.502 29.700 -0.018 0.000 0.746 361 E HN 0.286 nan 8.360 nan 0.000 0.452 362 Y N 2.144 122.211 120.300 -0.389 0.000 2.181 362 Y HA -0.224 4.338 4.550 0.020 0.000 0.288 362 Y C 1.708 177.435 175.900 -0.288 0.000 1.146 362 Y CA 1.691 59.504 58.100 -0.479 0.000 1.164 362 Y CB -0.031 37.746 38.460 -1.139 0.000 0.982 362 Y HN -0.051 nan 8.280 nan 0.000 0.515 363 D N 0.136 120.407 120.400 -0.215 0.000 2.149 363 D HA -0.208 4.444 4.640 0.020 0.000 0.198 363 D C 2.027 178.202 176.300 -0.209 0.000 0.990 363 D CA 1.723 55.612 54.000 -0.185 0.000 0.839 363 D CB -0.239 40.518 40.800 -0.072 0.000 0.948 363 D HN 0.650 nan 8.370 nan 0.000 0.460 364 E N -0.088 120.007 120.200 -0.175 0.000 2.076 364 E HA -0.050 4.312 4.350 0.020 0.000 0.190 364 E C 1.464 177.965 176.600 -0.165 0.000 0.979 364 E CA 0.973 57.291 56.400 -0.137 0.000 0.807 364 E CB 0.291 29.936 29.700 -0.092 0.000 0.761 364 E HN 0.035 nan 8.360 nan 0.000 0.454 365 S N -0.567 115.009 115.700 -0.208 0.000 2.506 365 S HA 0.335 4.817 4.470 0.020 0.000 0.219 365 S C 0.626 175.074 174.600 -0.255 0.000 1.031 365 S CA 0.154 58.246 58.200 -0.180 0.000 0.911 365 S CB 1.019 64.150 63.200 -0.115 0.000 0.812 365 S HN 0.599 nan 8.310 nan 0.000 0.497 366 G N 2.075 110.578 108.800 -0.494 0.000 2.782 366 G HA2 -0.168 3.804 3.960 0.020 0.000 0.228 366 G HA3 -0.168 3.804 3.960 0.020 0.000 0.228 366 G C -2.494 172.199 174.900 -0.345 0.000 1.372 366 G CA -0.436 44.280 45.100 -0.641 0.000 0.862 366 G HN 0.135 nan 8.290 nan 0.000 0.547 367 P HA -0.088 nan 4.420 nan 0.000 0.217 367 P C 2.149 179.448 177.300 -0.001 0.000 1.148 367 P CA 2.516 65.713 63.100 0.160 0.000 0.828 367 P CB -0.145 31.643 31.700 0.145 0.000 0.783 368 S N -1.226 114.456 115.700 -0.031 0.000 2.547 368 S HA -0.104 4.379 4.470 0.020 0.000 0.235 368 S C 1.857 176.405 174.600 -0.087 0.000 0.980 368 S CA 0.278 58.455 58.200 -0.039 0.000 0.941 368 S CB -1.577 61.696 63.200 0.123 0.000 0.763 368 S HN 0.102 nan 8.310 nan 0.000 0.532 369 I N 1.056 121.593 120.570 -0.054 0.000 2.399 369 I HA -0.143 4.039 4.170 0.020 0.000 0.254 369 I C 2.307 178.402 176.117 -0.036 0.000 1.146 369 I CA 0.944 62.234 61.300 -0.018 0.000 1.412 369 I CB -0.177 37.828 38.000 0.009 0.000 1.076 369 I HN 0.325 nan 8.210 nan 0.000 0.432 370 V N 1.172 121.005 119.914 -0.135 0.000 2.469 370 V HA -0.311 3.821 4.120 0.020 0.000 0.251 370 V C 2.271 178.286 176.094 -0.133 0.000 1.064 370 V CA 2.117 64.331 62.300 -0.143 0.000 1.066 370 V CB -0.845 30.876 31.823 -0.171 0.000 0.667 370 V HN 0.529 nan 8.190 nan 0.000 0.461 371 H N 0.060 119.164 119.070 0.057 0.000 2.524 371 H HA 0.050 4.618 4.556 0.020 0.000 0.282 371 H C 2.324 177.652 175.328 0.001 0.000 1.016 371 H CA 1.184 57.252 56.048 0.033 0.000 1.270 371 H CB -0.001 29.762 29.762 0.000 0.000 1.394 371 H HN 0.479 nan 8.280 nan 0.000 0.568 372 R N 0.016 120.577 120.500 0.101 0.000 2.225 372 R HA 0.089 4.441 4.340 0.020 0.000 0.194 372 R C 1.781 178.182 176.300 0.168 0.000 0.957 372 R CA 0.055 56.192 56.100 0.062 0.000 1.042 372 R CB 0.578 30.902 30.300 0.039 0.000 1.004 372 R HN 0.030 nan 8.270 nan 0.000 0.509 373 K N -0.079 120.423 120.400 0.169 0.000 2.242 373 K HA 0.165 4.497 4.320 0.020 0.000 0.200 373 K C 0.300 177.038 176.600 0.231 0.000 1.050 373 K CA 0.493 56.906 56.287 0.209 0.000 0.981 373 K CB 0.742 33.339 32.500 0.162 0.000 0.795 373 K HN 0.052 nan 8.250 nan 0.000 0.477 374 C N 2.374 121.761 119.300 0.145 0.000 2.437 374 C HA 0.562 5.034 4.460 0.020 0.000 0.307 374 C C -0.435 174.694 174.990 0.233 0.000 1.093 374 C CA -1.115 57.884 59.018 -0.032 0.000 1.463 374 C CB -1.352 26.170 27.740 -0.362 0.000 1.926 374 C HN 0.395 nan 8.230 nan 0.000 0.420 375 F N 0.000 120.005 119.950 0.092 0.000 2.286 375 F HA 0.000 4.539 4.527 0.020 0.000 0.279 375 F CA 0.000 58.087 58.000 0.145 0.000 1.383 375 F CB 0.000 39.084 39.000 0.140 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574