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 3bhm_1_A DATA FIRST_RESID 3 DATA SEQUENCE GIHVALVTGG NKGIGLAIVR DLCRLFSGDV VLTARDVTRG QAAVQQLQAE DATA SEQUENCE GLSPRFHQLD IDDLQSIRAL RDFLRKEYGG LDVLVNNAGI AFKVADPTPF DATA SEQUENCE HIQAEVTMKT NFFGTRDVCT ELLPLIKPQG RVVNVSSIMS VRALKSCSPE DATA SEQUENCE LQQKFRSETI TEEELVGLMN KFVEDTKKGV HQKEGWPSSA YGVTKIGVTV DATA SEQUENCE LSRIHARKLS EQRKGDKILL NACCPGWVRT DMAGPKATKS PEEGAETPVY DATA SEQUENCE LALLPPDAEG PHGQFVSEKR VEQW 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.973 3.960 0.021 0.000 0.244 3 G C 0.000 174.799 174.900 -0.168 0.000 0.946 3 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 4 I N 1.211 121.740 120.570 -0.069 0.000 2.588 4 I HA 0.277 4.460 4.170 0.021 0.000 0.283 4 I C 0.946 177.067 176.117 0.008 0.000 1.119 4 I CA -0.741 60.528 61.300 -0.053 0.000 1.419 4 I CB -0.334 37.739 38.000 0.121 0.000 1.394 4 I HN 0.399 nan 8.210 nan 0.000 0.562 5 H N 2.432 121.548 119.070 0.076 0.000 2.551 5 H HA 0.646 5.216 4.556 0.024 0.000 0.358 5 H C -0.106 175.323 175.328 0.169 0.000 1.151 5 H CA -0.394 55.709 56.048 0.093 0.000 1.374 5 H CB 1.528 31.272 29.762 -0.031 0.000 1.473 5 H HN 0.483 nan 8.280 nan 0.000 0.574 6 V N 1.374 121.430 119.914 0.238 0.000 2.733 6 V HA 0.703 4.835 4.120 0.021 0.000 0.306 6 V C -1.195 174.740 176.094 -0.264 0.000 1.084 6 V CA -0.438 61.774 62.300 -0.146 0.000 0.905 6 V CB 1.470 32.722 31.823 -0.950 0.000 1.010 6 V HN 0.944 nan 8.190 nan 0.000 0.424 7 A N 6.200 128.673 122.820 -0.579 0.000 2.355 7 A HA 0.974 5.306 4.320 0.021 0.000 0.324 7 A C -1.304 176.054 177.584 -0.377 0.000 1.117 7 A CA -0.678 50.930 52.037 -0.715 0.000 0.785 7 A CB 1.697 19.918 19.000 -1.298 0.000 1.254 7 A HN 1.317 nan 8.150 nan 0.000 0.453 8 L N 1.929 122.988 121.223 -0.273 0.000 2.431 8 L HA 0.746 5.098 4.340 0.021 0.000 0.266 8 L C -1.628 175.165 176.870 -0.128 0.000 0.978 8 L CA -0.620 54.124 54.840 -0.161 0.000 0.822 8 L CB 2.279 44.267 42.059 -0.120 0.000 1.310 8 L HN 0.481 nan 8.230 nan 0.000 0.409 9 V N 2.112 121.974 119.914 -0.086 0.000 2.487 9 V HA 0.501 4.634 4.120 0.021 0.000 0.298 9 V C 0.155 176.228 176.094 -0.035 0.000 1.028 9 V CA -0.461 61.804 62.300 -0.058 0.000 0.860 9 V CB 1.914 33.712 31.823 -0.043 0.000 0.991 9 V HN 0.839 nan 8.190 nan 0.000 0.427 10 T N 0.578 115.114 114.554 -0.030 0.000 2.909 10 T HA 0.563 4.926 4.350 0.021 0.000 0.289 10 T C 0.890 175.591 174.700 0.003 0.000 1.005 10 T CA 0.344 62.435 62.100 -0.016 0.000 1.084 10 T CB 1.337 70.193 68.868 -0.020 0.000 0.975 10 T HN 2.085 nan 8.240 nan 0.000 0.509 11 G N 1.128 109.938 108.800 0.016 0.000 2.333 11 G HA2 -0.080 3.893 3.960 0.021 0.000 0.296 11 G HA3 -0.080 3.893 3.960 0.021 0.000 0.296 11 G C 0.706 175.624 174.900 0.031 0.000 1.059 11 G CA -0.011 45.105 45.100 0.027 0.000 1.050 11 G HN 1.476 nan 8.290 nan 0.000 0.508 12 G N -0.083 108.744 108.800 0.046 0.000 3.088 12 G HA2 0.134 4.107 3.960 0.021 0.000 0.217 12 G HA3 0.134 4.107 3.960 0.021 0.000 0.217 12 G C 1.303 176.236 174.900 0.054 0.000 1.159 12 G CA 0.715 45.843 45.100 0.046 0.000 0.760 12 G HN 0.771 nan 8.290 nan 0.000 0.550 13 N N 0.895 119.628 118.700 0.055 0.000 2.463 13 N HA 0.018 4.770 4.740 0.021 0.000 0.181 13 N C 0.642 176.159 175.510 0.013 0.000 1.078 13 N CA 0.437 53.509 53.050 0.036 0.000 0.902 13 N CB 0.182 38.688 38.487 0.033 0.000 0.970 13 N HN 0.543 nan 8.380 nan 0.000 0.451 14 K N -2.350 118.058 120.400 0.013 0.000 2.617 14 K HA 0.492 4.824 4.320 0.021 0.000 0.293 14 K C 0.237 176.839 176.600 0.004 0.000 1.034 14 K CA -0.415 55.874 56.287 0.002 0.000 0.884 14 K CB 1.216 33.714 32.500 -0.004 0.000 1.541 14 K HN -0.083 nan 8.250 nan 0.000 0.409 15 G N 0.980 109.778 108.800 -0.003 0.000 2.566 15 G HA2 -0.331 3.642 3.960 0.021 0.000 0.280 15 G HA3 -0.331 3.642 3.960 0.021 0.000 0.280 15 G C 0.760 175.662 174.900 0.002 0.000 1.225 15 G CA 0.392 45.490 45.100 -0.003 0.000 0.966 15 G HN 0.685 nan 8.290 nan 0.000 0.560 16 I N 1.760 122.335 120.570 0.009 0.000 2.286 16 I HA -0.062 4.120 4.170 0.021 0.000 0.248 16 I C 3.080 179.204 176.117 0.012 0.000 1.115 16 I CA 1.882 63.190 61.300 0.013 0.000 1.392 16 I CB -0.750 37.264 38.000 0.025 0.000 1.065 16 I HN 0.665 nan 8.210 nan 0.000 0.418 17 G N 1.187 109.995 108.800 0.014 0.000 2.446 17 G HA2 -0.278 3.695 3.960 0.021 0.000 0.217 17 G HA3 -0.278 3.695 3.960 0.021 0.000 0.217 17 G C 1.639 176.546 174.900 0.011 0.000 1.168 17 G CA 0.737 45.844 45.100 0.012 0.000 0.771 17 G HN 0.263 nan 8.290 nan 0.000 0.551 18 L N 1.440 122.671 121.223 0.013 0.000 2.046 18 L HA 0.115 4.467 4.340 0.021 0.000 0.208 18 L C 3.034 179.910 176.870 0.011 0.000 1.077 18 L CA 2.181 57.029 54.840 0.014 0.000 0.747 18 L CB -0.757 41.308 42.059 0.009 0.000 0.896 18 L HN 0.244 nan 8.230 nan 0.000 0.432 19 A N -0.535 122.289 122.820 0.007 0.000 1.969 19 A HA -0.147 4.186 4.320 0.021 0.000 0.218 19 A C 2.265 179.855 177.584 0.010 0.000 1.169 19 A CA 1.873 53.914 52.037 0.007 0.000 0.635 19 A CB -0.785 18.217 19.000 0.004 0.000 0.810 19 A HN 0.518 nan 8.150 nan 0.000 0.445 20 I N -0.555 120.019 120.570 0.007 0.000 2.179 20 I HA -0.210 3.973 4.170 0.021 0.000 0.242 20 I C 2.344 178.460 176.117 -0.001 0.000 1.088 20 I CA 1.091 62.392 61.300 0.002 0.000 1.357 20 I CB -0.361 37.635 38.000 -0.007 0.000 1.051 20 I HN 0.147 nan 8.210 nan 0.000 0.409 21 V N 0.918 120.832 119.914 0.001 0.000 2.287 21 V HA -0.321 3.811 4.120 0.021 0.000 0.248 21 V C 2.651 178.756 176.094 0.019 0.000 1.053 21 V CA 2.087 64.390 62.300 0.004 0.000 1.027 21 V CB -0.821 31.013 31.823 0.019 0.000 0.646 21 V HN 0.430 nan 8.190 nan 0.000 0.447 22 R N -0.026 120.486 120.500 0.021 0.000 2.083 22 R HA -0.201 4.151 4.340 0.021 0.000 0.237 22 R C 2.050 178.369 176.300 0.032 0.000 1.137 22 R CA 2.211 58.327 56.100 0.026 0.000 0.951 22 R CB -0.372 29.939 30.300 0.019 0.000 0.851 22 R HN 0.512 nan 8.270 nan 0.000 0.434 23 D N 0.553 120.970 120.400 0.029 0.000 2.117 23 D HA -0.133 4.520 4.640 0.021 0.000 0.198 23 D C 2.013 178.346 176.300 0.055 0.000 0.982 23 D CA 0.988 55.011 54.000 0.038 0.000 0.828 23 D CB -0.173 40.648 40.800 0.034 0.000 0.967 23 D HN 0.271 nan 8.370 nan 0.000 0.464 24 L N 0.211 121.462 121.223 0.047 0.000 2.083 24 L HA -0.181 4.171 4.340 0.021 0.000 0.209 24 L C 2.558 179.503 176.870 0.125 0.000 1.083 24 L CA 0.682 55.567 54.840 0.075 0.000 0.752 24 L CB -0.410 41.636 42.059 -0.021 0.000 0.899 24 L HN 0.131 nan 8.230 nan 0.000 0.433 25 C N -0.253 119.099 119.300 0.087 0.000 2.413 25 C HA -0.155 4.318 4.460 0.021 0.000 0.277 25 C C 2.931 177.978 174.990 0.094 0.000 1.265 25 C CA 0.818 59.894 59.018 0.097 0.000 1.752 25 C CB -1.009 26.772 27.740 0.069 0.000 1.998 25 C HN 0.429 nan 8.230 nan 0.000 0.489 26 R N -0.241 120.305 120.500 0.077 0.000 2.127 26 R HA 0.133 4.486 4.340 0.021 0.000 0.217 26 R C 1.706 178.047 176.300 0.068 0.000 1.074 26 R CA 0.915 57.052 56.100 0.063 0.000 0.991 26 R CB -0.081 30.247 30.300 0.047 0.000 0.895 26 R HN 0.515 nan 8.270 nan 0.000 0.450 27 L N -1.287 119.993 121.223 0.095 0.000 2.642 27 L HA 0.233 4.586 4.340 0.021 0.000 0.233 27 L C 0.342 177.285 176.870 0.121 0.000 1.077 27 L CA -0.331 54.563 54.840 0.090 0.000 0.879 27 L CB 0.327 42.437 42.059 0.084 0.000 1.151 27 L HN -0.027 nan 8.230 nan 0.000 0.495 28 F N 1.054 121.008 119.950 0.007 0.000 2.420 28 F HA 0.212 4.750 4.527 0.019 0.000 0.352 28 F C 0.708 176.521 175.800 0.022 0.000 1.108 28 F CA -0.345 57.657 58.000 0.003 0.000 1.162 28 F CB 1.086 40.083 39.000 -0.005 0.000 1.118 28 F HN -0.225 nan 8.300 nan 0.000 0.510 29 S N 5.030 120.346 115.700 -0.641 0.000 3.530 29 S HA 0.583 5.066 4.470 0.021 0.000 0.279 29 S C 0.328 174.614 174.600 -0.522 0.000 1.280 29 S CA 0.196 58.141 58.200 -0.426 0.000 0.946 29 S CB -0.393 62.650 63.200 -0.262 0.000 1.501 29 S HN 1.120 nan 8.310 nan 0.000 0.498 30 G N 1.883 110.547 108.800 -0.226 0.000 2.333 30 G HA2 0.199 4.172 3.960 0.021 0.000 0.288 30 G HA3 0.199 4.172 3.960 0.021 0.000 0.288 30 G C -2.208 172.867 174.900 0.293 0.000 1.286 30 G CA -0.959 44.168 45.100 0.045 0.000 0.865 30 G HN 0.329 nan 8.290 nan 0.000 0.506 31 D N -0.374 120.207 120.400 0.301 0.000 2.304 31 D HA 0.525 5.177 4.640 0.021 0.000 0.247 31 D C -0.040 176.363 176.300 0.173 0.000 1.089 31 D CA 0.143 54.279 54.000 0.226 0.000 0.910 31 D CB 1.876 42.808 40.800 0.219 0.000 1.199 31 D HN 0.296 nan 8.370 nan 0.000 0.426 32 V N 1.873 121.854 119.914 0.112 0.000 2.531 32 V HA 0.268 4.400 4.120 0.021 0.000 0.301 32 V C -0.179 175.934 176.094 0.032 0.000 1.034 32 V CA -0.842 61.460 62.300 0.002 0.000 0.865 32 V CB 2.050 33.886 31.823 0.022 0.000 0.995 32 V HN 0.241 nan 8.190 nan 0.000 0.424 33 V N 6.136 126.043 119.914 -0.012 0.000 2.328 33 V HA 0.399 4.532 4.120 0.021 0.000 0.278 33 V C -0.044 176.058 176.094 0.014 0.000 1.021 33 V CA -0.446 61.876 62.300 0.037 0.000 0.838 33 V CB 1.515 33.367 31.823 0.047 0.000 0.999 33 V HN 0.743 nan 8.190 nan 0.000 0.447 34 L N 6.251 127.518 121.223 0.074 0.000 2.319 34 L HA 0.571 4.923 4.340 0.021 0.000 0.280 34 L C 0.627 177.550 176.870 0.089 0.000 1.099 34 L CA 0.310 55.214 54.840 0.106 0.000 0.828 34 L CB 1.196 43.365 42.059 0.184 0.000 1.150 34 L HN 0.887 nan 8.230 nan 0.000 0.442 35 T N 2.443 117.014 114.554 0.028 0.000 2.912 35 T HA 0.904 5.266 4.350 0.021 0.000 0.288 35 T C -0.546 174.215 174.700 0.103 0.000 1.030 35 T CA -0.350 61.713 62.100 -0.061 0.000 1.020 35 T CB 1.958 70.756 68.868 -0.115 0.000 1.056 35 T HN 0.873 nan 8.240 nan 0.000 0.480 36 A N 1.958 124.873 122.820 0.159 0.000 2.594 36 A HA 0.646 4.978 4.320 0.021 0.000 0.295 36 A C 0.885 178.555 177.584 0.144 0.000 1.071 36 A CA -0.889 51.264 52.037 0.195 0.000 0.685 36 A CB 1.358 20.535 19.000 0.296 0.000 1.285 36 A HN 1.033 nan 8.150 nan 0.000 0.405 37 R N 0.497 121.050 120.500 0.088 0.000 2.115 37 R HA 0.005 4.358 4.340 0.021 0.000 0.226 37 R C -0.188 176.157 176.300 0.076 0.000 1.100 37 R CA 1.170 57.308 56.100 0.063 0.000 0.980 37 R CB 0.036 30.358 30.300 0.037 0.000 0.875 37 R HN 0.550 nan 8.270 nan 0.000 0.445 38 D N 1.377 121.824 120.400 0.078 0.000 2.317 38 D HA 0.024 4.677 4.640 0.021 0.000 0.234 38 D C 0.865 177.208 176.300 0.071 0.000 1.112 38 D CA -0.311 53.720 54.000 0.052 0.000 0.840 38 D CB 2.228 43.039 40.800 0.018 0.000 1.078 38 D HN -0.072 nan 8.370 nan 0.000 0.486 39 V N 4.149 124.107 119.914 0.074 0.000 2.392 39 V HA -0.252 3.881 4.120 0.021 0.000 0.249 39 V C 2.310 178.308 176.094 -0.160 0.000 1.059 39 V CA 3.147 65.478 62.300 0.051 0.000 1.051 39 V CB -0.468 31.399 31.823 0.072 0.000 0.658 39 V HN 0.844 nan 8.190 nan 0.000 0.455 40 T N -2.176 112.317 114.554 -0.102 0.000 2.812 40 T HA -0.197 4.165 4.350 0.021 0.000 0.264 40 T C 2.016 176.627 174.700 -0.148 0.000 1.042 40 T CA 1.382 63.405 62.100 -0.127 0.000 1.140 40 T CB -0.497 68.326 68.868 -0.075 0.000 0.870 40 T HN 0.509 nan 8.240 nan 0.000 0.445 41 R N 0.799 121.236 120.500 -0.105 0.000 2.075 41 R HA 0.094 4.447 4.340 0.021 0.000 0.232 41 R C 2.967 179.186 176.300 -0.135 0.000 1.126 41 R CA 1.240 57.287 56.100 -0.088 0.000 0.963 41 R CB -0.830 29.448 30.300 -0.036 0.000 0.858 41 R HN 0.577 nan 8.270 nan 0.000 0.435 42 G N -0.052 108.629 108.800 -0.199 0.000 2.418 42 G HA2 -0.284 3.689 3.960 0.021 0.000 0.217 42 G HA3 -0.284 3.689 3.960 0.021 0.000 0.217 42 G C 1.450 175.945 174.900 -0.676 0.000 1.158 42 G CA 0.287 45.174 45.100 -0.354 0.000 0.771 42 G HN 0.191 nan 8.290 nan 0.000 0.545 43 Q N 0.172 119.499 119.800 -0.789 0.000 2.119 43 Q HA 0.111 4.464 4.340 0.021 0.000 0.201 43 Q C 3.212 179.047 176.000 -0.276 0.000 0.972 43 Q CA 1.385 56.854 55.803 -0.557 0.000 0.847 43 Q CB -0.621 27.859 28.738 -0.430 0.000 0.903 43 Q HN 0.679 nan 8.270 nan 0.000 0.433 44 A N 0.743 123.437 122.820 -0.210 0.000 1.933 44 A HA -0.017 4.315 4.320 0.021 0.000 0.218 44 A C 2.392 179.918 177.584 -0.096 0.000 1.175 44 A CA 1.833 53.796 52.037 -0.124 0.000 0.628 44 A CB -0.918 18.025 19.000 -0.095 0.000 0.814 44 A HN 0.556 nan 8.150 nan 0.000 0.444 45 A N -0.628 122.131 122.820 -0.102 0.000 1.898 45 A HA 0.023 4.356 4.320 0.021 0.000 0.216 45 A C 2.222 179.782 177.584 -0.040 0.000 1.181 45 A CA 1.671 53.676 52.037 -0.053 0.000 0.620 45 A CB -0.927 18.056 19.000 -0.028 0.000 0.819 45 A HN 0.370 nan 8.150 nan 0.000 0.442 46 V N -0.243 119.634 119.914 -0.062 0.000 2.332 46 V HA -0.299 3.833 4.120 0.021 0.000 0.248 46 V C 2.948 179.026 176.094 -0.026 0.000 1.055 46 V CA 2.264 64.549 62.300 -0.024 0.000 1.038 46 V CB -1.123 30.683 31.823 -0.029 0.000 0.651 46 V HN 0.680 nan 8.190 nan 0.000 0.450 47 Q N -1.161 118.608 119.800 -0.052 0.000 2.124 47 Q HA -0.295 4.057 4.340 0.021 0.000 0.202 47 Q C 2.271 178.256 176.000 -0.024 0.000 0.977 47 Q CA 1.900 57.680 55.803 -0.037 0.000 0.850 47 Q CB -0.558 28.150 28.738 -0.050 0.000 0.901 47 Q HN 0.867 nan 8.270 nan 0.000 0.429 48 Q N -0.146 119.638 119.800 -0.026 0.000 2.061 48 Q HA -0.143 4.209 4.340 0.021 0.000 0.204 48 Q C 2.147 178.143 176.000 -0.006 0.000 0.984 48 Q CA 1.555 57.348 55.803 -0.017 0.000 0.846 48 Q CB -0.183 28.544 28.738 -0.019 0.000 0.902 48 Q HN 0.520 nan 8.270 nan 0.000 0.421 49 L N 0.181 121.403 121.223 -0.000 0.000 2.093 49 L HA -0.184 4.168 4.340 0.021 0.000 0.208 49 L C 2.599 179.478 176.870 0.014 0.000 1.085 49 L CA 1.083 55.930 54.840 0.011 0.000 0.755 49 L CB -0.393 41.679 42.059 0.021 0.000 0.904 49 L HN 0.333 nan 8.230 nan 0.000 0.435 50 Q N -0.004 119.802 119.800 0.011 0.000 2.096 50 Q HA -0.207 4.145 4.340 0.021 0.000 0.204 50 Q C 2.371 178.375 176.000 0.008 0.000 0.982 50 Q CA 1.697 57.508 55.803 0.013 0.000 0.850 50 Q CB -0.283 28.461 28.738 0.010 0.000 0.901 50 Q HN 0.556 nan 8.270 nan 0.000 0.422 51 A N 1.015 123.836 122.820 0.002 0.000 2.125 51 A HA -0.183 4.150 4.320 0.021 0.000 0.219 51 A C 1.406 178.991 177.584 0.003 0.000 1.156 51 A CA 1.153 53.190 52.037 0.000 0.000 0.671 51 A CB -0.193 18.804 19.000 -0.005 0.000 0.794 51 A HN 0.343 nan 8.150 nan 0.000 0.459 52 E N -1.556 118.647 120.200 0.006 0.000 2.479 52 E HA 0.294 4.656 4.350 0.021 0.000 0.193 52 E C 1.003 177.610 176.600 0.012 0.000 1.049 52 E CA 0.241 56.645 56.400 0.008 0.000 0.870 52 E CB 0.037 29.742 29.700 0.009 0.000 0.944 52 E HN 0.689 nan 8.360 nan 0.000 0.492 53 G N 1.254 110.062 108.800 0.014 0.000 2.141 53 G HA2 -0.244 3.728 3.960 0.021 0.000 0.231 53 G HA3 -0.244 3.728 3.960 0.021 0.000 0.231 53 G C 0.066 174.981 174.900 0.024 0.000 0.984 53 G CA -0.154 44.956 45.100 0.017 0.000 0.660 53 G HN 0.128 nan 8.290 nan 0.000 0.525 54 L N 0.015 121.254 121.223 0.027 0.000 2.332 54 L HA 0.773 5.125 4.340 0.021 0.000 0.269 54 L C 0.536 177.432 176.870 0.043 0.000 1.016 54 L CA -0.873 53.989 54.840 0.037 0.000 0.809 54 L CB 2.087 44.169 42.059 0.037 0.000 1.280 54 L HN 0.028 nan 8.230 nan 0.000 0.447 55 S N 0.733 116.467 115.700 0.056 0.000 2.327 55 S HA 0.262 4.744 4.470 0.021 0.000 0.203 55 S C -2.342 172.308 174.600 0.085 0.000 1.326 55 S CA -0.784 57.455 58.200 0.065 0.000 1.248 55 S CB 0.149 63.388 63.200 0.065 0.000 1.199 55 S HN 0.430 nan 8.310 nan 0.000 0.422 56 P HA 0.289 nan 4.420 nan 0.000 0.274 56 P C -0.240 177.137 177.300 0.129 0.000 1.231 56 P CA -0.431 62.730 63.100 0.102 0.000 0.790 56 P CB 0.912 32.666 31.700 0.090 0.000 0.951 57 R N 0.788 121.381 120.500 0.156 0.000 2.546 57 R HA 0.533 4.886 4.340 0.021 0.000 0.266 57 R C -0.368 176.066 176.300 0.223 0.000 1.086 57 R CA -0.410 55.807 56.100 0.195 0.000 1.160 57 R CB 0.449 30.895 30.300 0.244 0.000 1.138 57 R HN 0.460 nan 8.270 nan 0.000 0.567 58 F N 0.988 120.965 119.950 0.046 0.000 2.540 58 F HA 0.358 4.897 4.527 0.020 0.000 0.317 58 F C -0.737 175.031 175.800 -0.053 0.000 1.104 58 F CA -0.608 57.390 58.000 -0.004 0.000 0.913 58 F CB 1.490 40.470 39.000 -0.034 0.000 1.170 58 F HN 0.336 nan 8.300 nan 0.000 0.450 59 H N 4.970 123.307 119.070 -1.222 0.000 2.894 59 H HA 0.215 4.784 4.556 0.021 0.000 0.367 59 H C -1.260 173.236 175.328 -1.387 0.000 1.144 59 H CA -0.544 54.789 56.048 -1.192 0.000 1.180 59 H CB 2.224 31.474 29.762 -0.854 0.000 1.758 59 H HN 0.657 nan 8.280 nan 0.000 0.541 60 Q N 3.084 122.266 119.800 -1.030 0.000 2.364 60 Q HA 0.208 4.560 4.340 0.021 0.000 0.267 60 Q C -1.297 174.639 176.000 -0.107 0.000 0.999 60 Q CA -0.193 55.358 55.803 -0.420 0.000 0.886 60 Q CB 0.562 29.189 28.738 -0.185 0.000 1.243 60 Q HN 0.499 nan 8.270 nan 0.000 0.415 61 L N 4.159 125.346 121.223 -0.061 0.000 2.614 61 L HA 0.366 4.718 4.340 0.021 0.000 0.264 61 L C -1.813 175.059 176.870 0.003 0.000 0.940 61 L CA -0.324 54.507 54.840 -0.016 0.000 0.903 61 L CB 2.071 44.109 42.059 -0.036 0.000 1.306 61 L HN 0.552 nan 8.230 nan 0.000 0.410 62 D N 4.727 125.133 120.400 0.010 0.000 2.425 62 D HA 0.291 4.943 4.640 0.021 0.000 0.240 62 D C 1.268 177.575 176.300 0.012 0.000 1.080 62 D CA -0.390 53.619 54.000 0.015 0.000 0.836 62 D CB 1.386 42.197 40.800 0.018 0.000 1.125 62 D HN 0.703 nan 8.370 nan 0.000 0.525 63 I N 0.362 120.939 120.570 0.012 0.000 2.916 63 I HA -0.036 4.147 4.170 0.021 0.000 0.267 63 I C 0.292 176.422 176.117 0.022 0.000 1.263 63 I CA 0.729 62.036 61.300 0.011 0.000 1.471 63 I CB 0.173 38.176 38.000 0.005 0.000 1.089 63 I HN 0.007 nan 8.210 nan 0.000 0.468 64 D N 0.955 121.371 120.400 0.028 0.000 2.339 64 D HA 0.043 4.696 4.640 0.021 0.000 0.217 64 D C 0.048 176.362 176.300 0.024 0.000 1.050 64 D CA 0.645 54.666 54.000 0.035 0.000 0.856 64 D CB 0.017 40.840 40.800 0.039 0.000 0.922 64 D HN 0.402 nan 8.370 nan 0.000 0.518 65 D N 0.928 121.339 120.400 0.018 0.000 2.453 65 D HA 0.035 4.688 4.640 0.021 0.000 0.238 65 D C 0.999 177.306 176.300 0.012 0.000 1.088 65 D CA -0.600 53.409 54.000 0.014 0.000 0.854 65 D CB 1.346 42.154 40.800 0.014 0.000 1.076 65 D HN -0.193 nan 8.370 nan 0.000 0.533 66 L N 3.603 124.832 121.223 0.011 0.000 2.131 66 L HA -0.171 4.181 4.340 0.021 0.000 0.210 66 L C 2.097 178.973 176.870 0.010 0.000 1.092 66 L CA 1.763 56.609 54.840 0.009 0.000 0.759 66 L CB -0.430 41.634 42.059 0.008 0.000 0.903 66 L HN 0.356 nan 8.230 nan 0.000 0.435 67 Q N -2.076 117.731 119.800 0.011 0.000 2.167 67 Q HA -0.150 4.203 4.340 0.021 0.000 0.202 67 Q C 2.593 178.605 176.000 0.020 0.000 0.970 67 Q CA 1.198 57.010 55.803 0.015 0.000 0.855 67 Q CB -0.809 27.938 28.738 0.014 0.000 0.911 67 Q HN 0.778 nan 8.270 nan 0.000 0.438 68 S N -0.020 115.691 115.700 0.018 0.000 2.368 68 S HA -0.075 4.408 4.470 0.021 0.000 0.224 68 S C 1.856 176.467 174.600 0.018 0.000 1.029 68 S CA 1.164 59.379 58.200 0.024 0.000 0.988 68 S CB -0.322 62.889 63.200 0.018 0.000 0.838 68 S HN 0.566 nan 8.310 nan 0.000 0.462 69 I N 1.043 121.617 120.570 0.006 0.000 2.179 69 I HA -0.171 4.012 4.170 0.021 0.000 0.242 69 I C 2.817 178.929 176.117 -0.008 0.000 1.088 69 I CA 1.275 62.570 61.300 -0.008 0.000 1.357 69 I CB -0.369 37.626 38.000 -0.007 0.000 1.051 69 I HN 0.238 nan 8.210 nan 0.000 0.409 70 R N 0.801 121.303 120.500 0.004 0.000 2.096 70 R HA -0.133 4.219 4.340 0.021 0.000 0.235 70 R C 2.462 178.773 176.300 0.018 0.000 1.127 70 R CA 1.456 57.560 56.100 0.008 0.000 0.968 70 R CB -0.479 29.828 30.300 0.011 0.000 0.861 70 R HN 0.385 nan 8.270 nan 0.000 0.440 71 A N 1.163 124.003 122.820 0.033 0.000 1.902 71 A HA -0.153 4.179 4.320 0.021 0.000 0.217 71 A C 2.074 179.678 177.584 0.034 0.000 1.181 71 A CA 1.047 53.124 52.037 0.067 0.000 0.623 71 A CB -0.433 18.629 19.000 0.103 0.000 0.818 71 A HN 0.242 nan 8.150 nan 0.000 0.443 72 L N 0.018 121.203 121.223 -0.064 0.000 2.017 72 L HA -0.134 4.219 4.340 0.021 0.000 0.208 72 L C 2.456 179.285 176.870 -0.070 0.000 1.073 72 L CA 2.422 57.101 54.840 -0.269 0.000 0.745 72 L CB -0.642 41.273 42.059 -0.239 0.000 0.894 72 L HN 0.483 nan 8.230 nan 0.000 0.432 73 R N -0.453 120.030 120.500 -0.029 0.000 2.094 73 R HA -0.216 4.136 4.340 0.021 0.000 0.239 73 R C 1.904 178.214 176.300 0.016 0.000 1.137 73 R CA 2.239 58.336 56.100 -0.006 0.000 0.943 73 R CB -0.537 29.758 30.300 -0.009 0.000 0.850 73 R HN 0.444 nan 8.270 nan 0.000 0.433 74 D N -0.104 120.315 120.400 0.031 0.000 2.117 74 D HA -0.186 4.466 4.640 0.021 0.000 0.197 74 D C 1.598 177.935 176.300 0.062 0.000 0.987 74 D CA 1.179 55.203 54.000 0.041 0.000 0.829 74 D CB -0.472 40.360 40.800 0.053 0.000 0.961 74 D HN 0.258 nan 8.370 nan 0.000 0.460 75 F N 1.413 121.325 119.950 -0.064 0.000 2.095 75 F HA -0.174 4.365 4.527 0.020 0.000 0.298 75 F C 2.084 177.871 175.800 -0.021 0.000 1.104 75 F CA 1.292 59.258 58.000 -0.057 0.000 1.232 75 F CB -0.377 38.519 39.000 -0.174 0.000 0.987 75 F HN -0.112 nan 8.300 nan 0.000 0.475 76 L N 0.288 121.483 121.223 -0.048 0.000 2.046 76 L HA -0.204 4.148 4.340 0.021 0.000 0.208 76 L C 3.091 179.923 176.870 -0.064 0.000 1.077 76 L CA 1.702 56.507 54.840 -0.058 0.000 0.747 76 L CB -1.316 40.770 42.059 0.044 0.000 0.896 76 L HN 0.216 nan 8.230 nan 0.000 0.432 77 R N 0.810 121.280 120.500 -0.051 0.000 2.083 77 R HA -0.219 4.133 4.340 0.021 0.000 0.237 77 R C 2.188 178.434 176.300 -0.089 0.000 1.137 77 R CA 2.078 58.150 56.100 -0.046 0.000 0.951 77 R CB -1.139 29.145 30.300 -0.027 0.000 0.851 77 R HN 0.408 nan 8.270 nan 0.000 0.434 78 K N -0.061 120.262 120.400 -0.128 0.000 2.025 78 K HA -0.131 4.201 4.320 0.021 0.000 0.207 78 K C 1.964 178.412 176.600 -0.253 0.000 1.049 78 K CA 1.675 57.871 56.287 -0.152 0.000 0.933 78 K CB 0.026 32.458 32.500 -0.113 0.000 0.714 78 K HN 0.560 nan 8.250 nan 0.000 0.438 79 E N -1.003 118.930 120.200 -0.445 0.000 2.170 79 E HA -0.104 4.258 4.350 0.021 0.000 0.191 79 E C 1.136 177.282 176.600 -0.758 0.000 0.981 79 E CA 0.977 56.956 56.400 -0.701 0.000 0.830 79 E CB 0.246 29.252 29.700 -1.156 0.000 0.775 79 E HN 0.439 nan 8.360 nan 0.000 0.470 80 Y N -1.056 119.115 120.300 -0.216 0.000 2.448 80 Y HA 0.283 4.846 4.550 0.023 0.000 0.257 80 Y C 1.452 177.303 175.900 -0.082 0.000 1.089 80 Y CA 0.266 58.291 58.100 -0.125 0.000 1.245 80 Y CB 1.238 39.636 38.460 -0.103 0.000 1.282 80 Y HN 0.096 nan 8.280 nan 0.000 0.529 81 G N 0.317 109.132 108.800 0.026 0.000 2.153 81 G HA2 0.045 4.018 3.960 0.021 0.000 0.252 81 G HA3 0.045 4.018 3.960 0.021 0.000 0.252 81 G C 0.617 175.537 174.900 0.032 0.000 0.994 81 G CA 0.373 45.481 45.100 0.014 0.000 0.698 81 G HN 1.080 nan 8.290 nan 0.000 0.521 82 G N -1.773 107.059 108.800 0.053 0.000 2.334 82 G HA2 0.536 4.509 3.960 0.021 0.000 0.249 82 G HA3 0.536 4.509 3.960 0.021 0.000 0.249 82 G C -1.669 173.247 174.900 0.026 0.000 1.327 82 G CA 0.039 45.158 45.100 0.031 0.000 0.979 82 G HN 1.693 nan 8.290 nan 0.000 0.471 83 L N 0.128 121.350 121.223 -0.001 0.000 2.513 83 L HA 0.681 5.034 4.340 0.021 0.000 0.261 83 L C -0.104 176.751 176.870 -0.024 0.000 0.945 83 L CA -0.444 54.370 54.840 -0.043 0.000 0.848 83 L CB 1.980 44.004 42.059 -0.059 0.000 1.334 83 L HN 0.665 nan 8.230 nan 0.000 0.407 84 D N 2.363 122.752 120.400 -0.018 0.000 2.338 84 D HA 0.153 4.806 4.640 0.021 0.000 0.224 84 D C -0.247 176.031 176.300 -0.036 0.000 0.967 84 D CA 1.065 55.078 54.000 0.021 0.000 0.896 84 D CB 0.998 41.891 40.800 0.155 0.000 1.028 84 D HN 0.241 nan 8.370 nan 0.000 0.493 85 V N 1.808 121.640 119.914 -0.137 0.000 2.588 85 V HA 0.326 4.459 4.120 0.021 0.000 0.304 85 V C -1.054 174.927 176.094 -0.189 0.000 1.042 85 V CA -0.817 61.372 62.300 -0.185 0.000 0.877 85 V CB 2.717 34.343 31.823 -0.327 0.000 0.996 85 V HN -0.008 nan 8.190 nan 0.000 0.425 86 L N 6.498 127.644 121.223 -0.129 0.000 2.376 86 L HA 0.742 5.095 4.340 0.021 0.000 0.275 86 L C -0.828 175.987 176.870 -0.091 0.000 0.987 86 L CA -0.134 54.642 54.840 -0.108 0.000 0.828 86 L CB 1.952 43.963 42.059 -0.079 0.000 1.249 86 L HN 0.419 nan 8.230 nan 0.000 0.409 87 V N 5.145 125.006 119.914 -0.090 0.000 2.313 87 V HA 0.434 4.567 4.120 0.021 0.000 0.278 87 V C -0.111 175.954 176.094 -0.048 0.000 1.017 87 V CA -0.690 61.570 62.300 -0.066 0.000 0.823 87 V CB 1.085 32.868 31.823 -0.067 0.000 1.010 87 V HN 0.696 nan 8.190 nan 0.000 0.443 88 N N 3.933 122.610 118.700 -0.039 0.000 2.663 88 N HA 0.081 4.834 4.740 0.021 0.000 0.250 88 N C 0.861 176.361 175.510 -0.017 0.000 1.129 88 N CA 0.121 53.153 53.050 -0.029 0.000 0.995 88 N CB 0.687 39.155 38.487 -0.032 0.000 1.324 88 N HN 0.767 nan 8.380 nan 0.000 0.512 89 N N 1.239 119.934 118.700 -0.009 0.000 2.415 89 N HA 0.033 4.785 4.740 0.021 0.000 0.174 89 N C 0.273 175.795 175.510 0.020 0.000 1.048 89 N CA -0.148 52.907 53.050 0.007 0.000 0.895 89 N CB 0.273 38.763 38.487 0.005 0.000 1.036 89 N HN 0.359 nan 8.380 nan 0.000 0.449 90 A N -0.195 122.634 122.820 0.014 0.000 2.567 90 A HA 0.498 4.831 4.320 0.021 0.000 0.240 90 A C 0.599 178.206 177.584 0.038 0.000 1.053 90 A CA 0.731 52.782 52.037 0.024 0.000 0.755 90 A CB -0.560 18.450 19.000 0.016 0.000 0.978 90 A HN 0.482 nan 8.150 nan 0.000 0.507 91 G N 0.505 109.339 108.800 0.057 0.000 2.547 91 G HA2 0.588 4.560 3.960 0.021 0.000 0.291 91 G HA3 0.588 4.560 3.960 0.021 0.000 0.291 91 G C -0.884 174.076 174.900 0.101 0.000 1.471 91 G CA -0.109 45.043 45.100 0.088 0.000 0.798 91 G HN 1.578 nan 8.290 nan 0.000 0.504 92 I N -2.465 118.186 120.570 0.135 0.000 3.074 92 I HA 0.987 5.170 4.170 0.021 0.000 0.310 92 I C -0.322 175.906 176.117 0.185 0.000 1.153 92 I CA -1.558 59.795 61.300 0.088 0.000 0.993 92 I CB 2.408 40.411 38.000 0.005 0.000 1.237 92 I HN 1.167 nan 8.210 nan 0.000 0.443 93 A N 2.486 125.331 122.820 0.041 0.000 2.547 93 A HA 0.747 5.079 4.320 0.021 0.000 0.297 93 A C -1.503 176.044 177.584 -0.061 0.000 1.056 93 A CA -0.412 51.659 52.037 0.058 0.000 0.688 93 A CB 1.033 19.902 19.000 -0.218 0.000 1.282 93 A HN 0.578 nan 8.150 nan 0.000 0.400 94 F N 1.579 121.546 119.950 0.029 0.000 2.429 94 F HA 0.352 4.892 4.527 0.021 0.000 0.348 94 F C 1.274 177.077 175.800 0.005 0.000 1.109 94 F CA 0.293 58.306 58.000 0.021 0.000 1.232 94 F CB 1.125 40.147 39.000 0.038 0.000 1.157 94 F HN 0.443 nan 8.300 nan 0.000 0.564 95 K N 1.935 122.423 120.400 0.145 0.000 2.355 95 K HA 0.466 4.798 4.320 0.021 0.000 0.270 95 K C 0.339 177.009 176.600 0.118 0.000 1.003 95 K CA -0.193 56.147 56.287 0.089 0.000 0.957 95 K CB 0.451 32.986 32.500 0.058 0.000 0.939 95 K HN 0.697 nan 8.250 nan 0.000 0.482 96 V N 0.794 120.756 119.914 0.080 0.000 2.681 96 V HA 0.335 4.467 4.120 0.021 0.000 0.306 96 V C 1.200 177.341 176.094 0.079 0.000 1.077 96 V CA 0.836 63.182 62.300 0.077 0.000 1.224 96 V CB -1.585 30.271 31.823 0.054 0.000 0.879 96 V HN 1.579 nan 8.190 nan 0.000 0.494 97 A N 3.320 126.189 122.820 0.081 0.000 2.799 97 A HA -0.185 4.148 4.320 0.021 0.000 0.287 97 A C 0.667 178.299 177.584 0.079 0.000 1.484 97 A CA 1.016 53.095 52.037 0.070 0.000 0.813 97 A CB -1.752 nan 19.000 nan 0.000 1.009 97 A HN 1.768 nan 8.150 nan 0.000 0.545 98 D N -0.037 120.430 120.400 0.112 0.000 2.455 98 D HA 0.226 4.879 4.640 0.021 0.000 0.241 98 D C -0.475 175.880 176.300 0.093 0.000 1.138 98 D CA -0.472 53.607 54.000 0.131 0.000 0.877 98 D CB 0.858 41.806 40.800 0.248 0.000 1.187 98 D HN 0.301 nan 8.370 nan 0.000 0.451 99 P HA -0.003 nan 4.420 nan 0.000 0.241 99 P C 0.170 177.484 177.300 0.024 0.000 1.191 99 P CA -0.031 63.097 63.100 0.047 0.000 0.771 99 P CB 0.012 31.738 31.700 0.043 0.000 0.929 100 T N 3.470 118.033 114.554 0.016 0.000 2.905 100 T HA 0.063 4.425 4.350 0.021 0.000 0.299 100 T C -2.270 172.355 174.700 -0.125 0.000 1.024 100 T CA -0.176 61.886 62.100 -0.064 0.000 1.151 100 T CB -0.532 68.269 68.868 -0.111 0.000 0.987 100 T HN 0.088 nan 8.240 nan 0.000 0.535 101 P HA -0.011 nan 4.420 nan 0.000 0.263 101 P C 0.464 177.647 177.300 -0.195 0.000 1.175 101 P CA -0.127 62.904 63.100 -0.116 0.000 0.761 101 P CB 0.289 31.887 31.700 -0.169 0.000 0.794 102 F N 4.381 124.227 119.950 -0.173 0.000 2.126 102 F HA -0.263 4.276 4.527 0.021 0.000 0.299 102 F C 2.449 178.086 175.800 -0.270 0.000 1.096 102 F CA 1.887 59.765 58.000 -0.203 0.000 1.255 102 F CB -0.603 38.335 39.000 -0.104 0.000 0.997 102 F HN 0.525 nan 8.300 nan 0.000 0.479 103 H N -0.375 118.558 119.070 -0.228 0.000 2.422 103 H HA -0.156 4.412 4.556 0.021 0.000 0.298 103 H C 2.227 177.337 175.328 -0.363 0.000 1.098 103 H CA 2.050 57.883 56.048 -0.358 0.000 1.315 103 H CB -1.052 28.594 29.762 -0.192 0.000 1.382 103 H HN 0.412 nan 8.280 nan 0.000 0.523 104 I N 1.159 121.209 120.570 -0.866 0.000 2.333 104 I HA -0.215 3.967 4.170 0.021 0.000 0.246 104 I C 2.762 178.564 176.117 -0.525 0.000 1.106 104 I CA 0.821 61.768 61.300 -0.588 0.000 1.411 104 I CB -0.267 37.421 38.000 -0.519 0.000 1.082 104 I HN 0.222 nan 8.210 nan 0.000 0.420 105 Q N 0.872 120.213 119.800 -0.765 0.000 2.096 105 Q HA -0.230 4.122 4.340 0.021 0.000 0.204 105 Q C 2.469 178.138 176.000 -0.552 0.000 0.982 105 Q CA 1.887 57.071 55.803 -1.032 0.000 0.850 105 Q CB -0.322 27.790 28.738 -1.044 0.000 0.901 105 Q HN 0.579 nan 8.270 nan 0.000 0.422 106 A N 1.536 123.957 122.820 -0.665 0.000 1.858 106 A HA -0.242 4.090 4.320 0.021 0.000 0.216 106 A C 1.894 179.353 177.584 -0.209 0.000 1.190 106 A CA 1.617 53.362 52.037 -0.486 0.000 0.617 106 A CB -0.496 17.976 19.000 -0.880 0.000 0.827 106 A HN 0.357 nan 8.150 nan 0.000 0.443 107 E N -0.434 119.639 120.200 -0.212 0.000 2.058 107 E HA -0.144 4.218 4.350 0.021 0.000 0.194 107 E C 2.024 178.642 176.600 0.029 0.000 0.997 107 E CA 1.450 57.808 56.400 -0.071 0.000 0.801 107 E CB -0.332 29.323 29.700 -0.076 0.000 0.746 107 E HN 0.396 nan 8.360 nan 0.000 0.450 108 V N 1.171 121.109 119.914 0.040 0.000 2.307 108 V HA -0.219 3.914 4.120 0.021 0.000 0.245 108 V C 2.327 178.550 176.094 0.215 0.000 1.045 108 V CA 2.140 64.538 62.300 0.163 0.000 1.024 108 V CB -0.663 31.339 31.823 0.299 0.000 0.651 108 V HN 0.335 nan 8.190 nan 0.000 0.449 109 T N -0.191 114.517 114.554 0.256 0.000 2.746 109 T HA -0.244 4.119 4.350 0.021 0.000 0.267 109 T C 1.867 176.676 174.700 0.180 0.000 1.039 109 T CA 2.042 64.291 62.100 0.249 0.000 1.142 109 T CB -0.319 68.724 68.868 0.290 0.000 0.866 109 T HN 0.306 nan 8.240 nan 0.000 0.444 110 M N 1.473 121.177 119.600 0.172 0.000 2.132 110 M HA 0.030 4.523 4.480 0.021 0.000 0.263 110 M C 2.117 178.628 176.300 0.350 0.000 1.065 110 M CA 1.581 57.012 55.300 0.219 0.000 1.122 110 M CB -0.344 32.400 32.600 0.240 0.000 1.365 110 M HN 0.035 nan 8.290 nan 0.000 0.411 111 K N -1.272 119.322 120.400 0.322 0.000 2.044 111 K HA -0.188 4.144 4.320 0.021 0.000 0.210 111 K C 1.540 178.290 176.600 0.250 0.000 1.049 111 K CA 2.137 58.617 56.287 0.321 0.000 0.927 111 K CB -0.281 32.319 32.500 0.166 0.000 0.713 111 K HN 0.420 nan 8.250 nan 0.000 0.443 112 T N 0.840 115.496 114.554 0.171 0.000 2.781 112 T HA -0.023 4.339 4.350 0.021 0.000 0.252 112 T C 1.595 176.348 174.700 0.088 0.000 1.039 112 T CA 1.173 63.341 62.100 0.113 0.000 1.147 112 T CB -0.320 68.601 68.868 0.089 0.000 0.865 112 T HN 0.267 nan 8.240 nan 0.000 0.423 113 N N 0.685 119.440 118.700 0.092 0.000 2.142 113 N HA 0.017 4.770 4.740 0.021 0.000 0.186 113 N C 1.377 176.901 175.510 0.023 0.000 1.023 113 N CA 0.934 54.010 53.050 0.043 0.000 0.852 113 N CB -0.354 38.141 38.487 0.013 0.000 0.998 113 N HN 0.311 nan 8.380 nan 0.000 0.424 114 F N -0.269 119.605 119.950 -0.128 0.000 2.208 114 F HA 0.226 4.765 4.527 0.021 0.000 0.282 114 F C 1.810 177.445 175.800 -0.275 0.000 1.071 114 F CA 0.510 58.343 58.000 -0.279 0.000 1.228 114 F CB -0.560 38.155 39.000 -0.476 0.000 1.088 114 F HN -0.159 nan 8.300 nan 0.000 0.512 115 F N 0.736 120.672 119.950 -0.024 0.000 2.186 115 F HA 0.003 4.543 4.527 0.022 0.000 0.299 115 F C 2.607 178.327 175.800 -0.135 0.000 1.090 115 F CA 1.266 59.192 58.000 -0.123 0.000 1.307 115 F CB -1.146 37.889 39.000 0.058 0.000 1.019 115 F HN 0.135 nan 8.300 nan 0.000 0.489 116 G N -0.581 108.269 108.800 0.084 0.000 2.414 116 G HA2 -0.211 3.762 3.960 0.021 0.000 0.215 116 G HA3 -0.211 3.762 3.960 0.021 0.000 0.215 116 G C 1.695 176.571 174.900 -0.040 0.000 1.188 116 G CA 1.422 46.541 45.100 0.032 0.000 0.783 116 G HN 0.254 nan 8.290 nan 0.000 0.537 117 T N 0.242 114.739 114.554 -0.094 0.000 2.720 117 T HA -0.130 4.233 4.350 0.021 0.000 0.268 117 T C 2.306 176.917 174.700 -0.149 0.000 1.037 117 T CA 1.422 63.452 62.100 -0.116 0.000 1.144 117 T CB -0.135 68.652 68.868 -0.136 0.000 0.864 117 T HN 0.335 nan 8.240 nan 0.000 0.444 118 R N 0.897 121.226 120.500 -0.285 0.000 2.081 118 R HA -0.135 4.217 4.340 0.021 0.000 0.235 118 R C 1.897 178.149 176.300 -0.080 0.000 1.131 118 R CA 1.803 57.753 56.100 -0.251 0.000 0.960 118 R CB -0.263 29.725 30.300 -0.519 0.000 0.856 118 R HN 0.245 nan 8.270 nan 0.000 0.436 119 D N -0.055 120.316 120.400 -0.049 0.000 2.117 119 D HA -0.131 4.521 4.640 0.021 0.000 0.197 119 D C 1.942 178.230 176.300 -0.020 0.000 0.987 119 D CA 1.223 55.219 54.000 -0.008 0.000 0.829 119 D CB -0.126 40.684 40.800 0.015 0.000 0.961 119 D HN 0.104 nan 8.370 nan 0.000 0.460 120 V N 0.539 120.436 119.914 -0.030 0.000 2.295 120 V HA -0.278 3.855 4.120 0.021 0.000 0.246 120 V C 2.711 178.780 176.094 -0.041 0.000 1.049 120 V CA 1.337 63.617 62.300 -0.033 0.000 1.024 120 V CB -0.569 31.233 31.823 -0.036 0.000 0.648 120 V HN 0.295 nan 8.190 nan 0.000 0.447 121 C N -0.365 118.912 119.300 -0.037 0.000 2.429 121 C HA -0.162 4.311 4.460 0.021 0.000 0.277 121 C C 2.995 177.923 174.990 -0.105 0.000 1.262 121 C CA 1.639 60.620 59.018 -0.061 0.000 1.733 121 C CB -1.316 26.440 27.740 0.027 0.000 2.010 121 C HN 0.626 nan 8.230 nan 0.000 0.483 122 T N 0.712 115.229 114.554 -0.061 0.000 2.684 122 T HA -0.161 4.201 4.350 0.021 0.000 0.267 122 T C 1.726 176.396 174.700 -0.051 0.000 1.036 122 T CA 1.503 63.571 62.100 -0.053 0.000 1.148 122 T CB -0.236 68.626 68.868 -0.011 0.000 0.863 122 T HN 0.580 nan 8.240 nan 0.000 0.436 123 E N 0.561 120.737 120.200 -0.040 0.000 2.170 123 E HA 0.132 4.495 4.350 0.021 0.000 0.191 123 E C 2.186 178.762 176.600 -0.040 0.000 0.981 123 E CA 0.597 56.978 56.400 -0.032 0.000 0.830 123 E CB -0.039 29.648 29.700 -0.022 0.000 0.775 123 E HN 0.461 nan 8.360 nan 0.000 0.470 124 L N -0.189 121.004 121.223 -0.051 0.000 2.470 124 L HA 0.049 4.401 4.340 0.021 0.000 0.219 124 L C 2.091 178.923 176.870 -0.062 0.000 1.071 124 L CA -0.097 54.712 54.840 -0.051 0.000 0.850 124 L CB -0.092 41.937 42.059 -0.051 0.000 1.040 124 L HN 0.063 nan 8.230 nan 0.000 0.475 125 L N 1.233 122.403 121.223 -0.088 0.000 2.043 125 L HA -0.127 4.226 4.340 0.021 0.000 0.212 125 L C -0.265 176.560 176.870 -0.075 0.000 1.075 125 L CA 2.250 57.028 54.840 -0.103 0.000 0.752 125 L CB -1.700 40.249 42.059 -0.183 0.000 0.891 125 L HN 0.126 nan 8.230 nan 0.000 0.432 126 P HA -0.125 nan 4.420 nan 0.000 0.222 126 P C 1.588 178.869 177.300 -0.032 0.000 1.147 126 P CA 0.909 63.982 63.100 -0.044 0.000 0.790 126 P CB 0.103 31.781 31.700 -0.037 0.000 0.780 127 L N -1.686 119.517 121.223 -0.032 0.000 2.509 127 L HA 0.038 4.390 4.340 0.021 0.000 0.222 127 L C 0.945 177.804 176.870 -0.019 0.000 1.123 127 L CA 0.364 55.191 54.840 -0.022 0.000 0.856 127 L CB -0.659 41.388 42.059 -0.021 0.000 0.985 127 L HN -0.069 nan 8.230 nan 0.000 0.456 128 I N 1.167 121.720 120.570 -0.029 0.000 2.662 128 I HA -0.059 4.124 4.170 0.021 0.000 0.285 128 I C 0.805 176.913 176.117 -0.014 0.000 1.161 128 I CA 0.392 61.677 61.300 -0.026 0.000 1.415 128 I CB -0.280 37.700 38.000 -0.034 0.000 1.385 128 I HN 0.194 nan 8.210 nan 0.000 0.552 129 K N 7.386 127.784 120.400 -0.004 0.000 2.126 129 K HA 0.323 4.655 4.320 0.021 0.000 0.257 129 K C -2.249 174.347 176.600 -0.007 0.000 1.007 129 K CA -1.441 54.849 56.287 0.006 0.000 0.928 129 K CB 0.111 32.631 32.500 0.033 0.000 1.013 129 K HN 0.289 nan 8.250 nan 0.000 0.473 130 P HA -0.111 nan 4.420 nan 0.000 0.266 130 P C -0.616 176.666 177.300 -0.029 0.000 1.193 130 P CA 0.618 63.707 63.100 -0.019 0.000 0.770 130 P CB 0.418 32.110 31.700 -0.012 0.000 0.836 131 Q N -1.657 118.118 119.800 -0.042 0.000 2.416 131 Q HA -0.166 4.187 4.340 0.021 0.000 0.235 131 Q C 0.734 176.702 176.000 -0.053 0.000 0.773 131 Q CA 1.550 57.320 55.803 -0.055 0.000 1.286 131 Q CB -2.594 26.103 28.738 -0.067 0.000 1.556 131 Q HN 0.755 nan 8.270 nan 0.000 0.650 132 G N 0.234 109.011 108.800 -0.039 0.000 2.634 132 G HA2 0.478 4.450 3.960 0.021 0.000 0.255 132 G HA3 0.478 4.450 3.960 0.021 0.000 0.255 132 G C -0.123 174.758 174.900 -0.032 0.000 1.205 132 G CA -0.396 44.686 45.100 -0.030 0.000 0.884 132 G HN 0.064 nan 8.290 nan 0.000 0.549 133 R N -1.469 119.011 120.500 -0.034 0.000 2.673 133 R HA 0.575 4.927 4.340 0.021 0.000 0.281 133 R C -1.129 175.144 176.300 -0.045 0.000 0.991 133 R CA -0.545 55.532 56.100 -0.037 0.000 0.896 133 R CB 2.558 32.826 30.300 -0.053 0.000 1.201 133 R HN 0.378 nan 8.270 nan 0.000 0.457 134 V N 2.831 122.727 119.914 -0.030 0.000 2.540 134 V HA 0.585 4.718 4.120 0.021 0.000 0.302 134 V C -0.895 175.177 176.094 -0.037 0.000 1.035 134 V CA -0.793 61.486 62.300 -0.035 0.000 0.873 134 V CB 2.155 33.967 31.823 -0.018 0.000 0.992 134 V HN 0.457 nan 8.190 nan 0.000 0.428 135 V N 4.286 124.172 119.914 -0.046 0.000 2.443 135 V HA 0.506 4.639 4.120 0.021 0.000 0.293 135 V C -0.580 175.491 176.094 -0.038 0.000 1.021 135 V CA -0.778 61.494 62.300 -0.046 0.000 0.848 135 V CB 1.926 33.718 31.823 -0.052 0.000 0.998 135 V HN 0.842 nan 8.190 nan 0.000 0.424 136 N N 3.228 121.907 118.700 -0.035 0.000 2.424 136 N HA 0.417 5.170 4.740 0.021 0.000 0.271 136 N C -0.493 175.005 175.510 -0.020 0.000 0.985 136 N CA -0.329 52.704 53.050 -0.029 0.000 0.921 136 N CB 2.223 40.688 38.487 -0.036 0.000 1.149 136 N HN 0.408 nan 8.380 nan 0.000 0.492 137 V N 1.648 121.557 119.914 -0.008 0.000 2.405 137 V HA 0.153 4.286 4.120 0.021 0.000 0.264 137 V C 1.071 177.186 176.094 0.036 0.000 1.048 137 V CA 0.039 62.347 62.300 0.014 0.000 0.966 137 V CB 0.553 32.391 31.823 0.025 0.000 1.015 137 V HN 0.658 nan 8.190 nan 0.000 0.477 138 S N 3.739 119.485 115.700 0.076 0.000 3.574 138 S HA 0.730 5.212 4.470 0.021 0.000 0.212 138 S C 0.179 174.881 174.600 0.170 0.000 1.056 138 S CA 0.258 58.525 58.200 0.111 0.000 1.501 138 S CB 1.469 64.788 63.200 0.199 0.000 0.931 138 S HN 0.848 nan 8.310 nan 0.000 0.630 139 S N -0.989 114.875 115.700 0.273 0.000 2.580 139 S HA 0.336 4.819 4.470 0.021 0.000 0.281 139 S C 0.022 174.834 174.600 0.354 0.000 1.129 139 S CA -0.466 57.911 58.200 0.295 0.000 0.862 139 S CB 0.782 64.140 63.200 0.263 0.000 1.090 139 S HN 0.597 nan 8.310 nan 0.000 0.451 140 I N 3.887 124.678 120.570 0.369 0.000 2.530 140 I HA -0.072 4.110 4.170 0.021 0.000 0.257 140 I C 1.893 178.088 176.117 0.131 0.000 1.179 140 I CA 1.552 63.019 61.300 0.278 0.000 1.440 140 I CB -0.202 37.934 38.000 0.227 0.000 1.087 140 I HN 0.740 nan 8.210 nan 0.000 0.440 141 M N -0.137 119.556 119.600 0.156 0.000 2.346 141 M HA -0.146 4.346 4.480 0.021 0.000 0.263 141 M C 2.513 178.838 176.300 0.042 0.000 1.064 141 M CA 1.665 57.041 55.300 0.127 0.000 1.083 141 M CB -1.838 30.929 32.600 0.277 0.000 1.399 141 M HN 0.547 nan 8.290 nan 0.000 0.435 142 S N -0.192 115.510 115.700 0.003 0.000 2.382 142 S HA -0.072 4.410 4.470 0.021 0.000 0.228 142 S C 1.965 176.568 174.600 0.006 0.000 1.027 142 S CA 1.329 59.517 58.200 -0.020 0.000 0.991 142 S CB -0.915 62.250 63.200 -0.059 0.000 0.823 142 S HN 0.287 nan 8.310 nan 0.000 0.469 143 V N 1.995 121.884 119.914 -0.043 0.000 2.379 143 V HA -0.018 4.115 4.120 0.021 0.000 0.245 143 V C 2.899 178.909 176.094 -0.141 0.000 1.044 143 V CA 1.929 64.141 62.300 -0.147 0.000 1.036 143 V CB -0.851 30.907 31.823 -0.107 0.000 0.664 143 V HN 0.481 nan 8.190 nan 0.000 0.453 144 R N 0.383 120.845 120.500 -0.063 0.000 2.081 144 R HA -0.134 4.218 4.340 0.021 0.000 0.235 144 R C 2.282 178.551 176.300 -0.051 0.000 1.131 144 R CA 1.640 57.712 56.100 -0.047 0.000 0.960 144 R CB -0.455 29.838 30.300 -0.010 0.000 0.856 144 R HN 0.479 nan 8.270 nan 0.000 0.436 145 A N 0.821 123.615 122.820 -0.043 0.000 1.930 145 A HA -0.141 4.191 4.320 0.021 0.000 0.217 145 A C 2.011 179.554 177.584 -0.070 0.000 1.175 145 A CA 1.126 53.142 52.037 -0.036 0.000 0.627 145 A CB -0.552 18.423 19.000 -0.043 0.000 0.815 145 A HN 0.390 nan 8.150 nan 0.000 0.443 146 L N 0.140 121.274 121.223 -0.148 0.000 2.042 146 L HA -0.119 4.234 4.340 0.021 0.000 0.210 146 L C 2.701 179.469 176.870 -0.170 0.000 1.076 146 L CA 3.086 57.797 54.840 -0.215 0.000 0.749 146 L CB -0.702 41.044 42.059 -0.523 0.000 0.893 146 L HN 0.377 nan 8.230 nan 0.000 0.432 147 K N -1.459 118.841 120.400 -0.167 0.000 2.283 147 K HA 0.009 4.342 4.320 0.021 0.000 0.202 147 K C 1.954 178.507 176.600 -0.079 0.000 1.048 147 K CA 1.586 57.796 56.287 -0.127 0.000 0.948 147 K CB -1.089 31.343 32.500 -0.114 0.000 0.742 147 K HN 0.550 nan 8.250 nan 0.000 0.458 148 S N -0.242 115.427 115.700 -0.052 0.000 2.575 148 S HA 0.143 4.626 4.470 0.021 0.000 0.215 148 S C 0.532 175.129 174.600 -0.006 0.000 0.966 148 S CA -0.399 57.789 58.200 -0.019 0.000 0.911 148 S CB -0.651 62.554 63.200 0.008 0.000 0.780 148 S HN 0.652 nan 8.310 nan 0.000 0.514 149 C N 3.197 122.484 119.300 -0.022 0.000 2.520 149 C HA 0.495 4.968 4.460 0.021 0.000 0.376 149 C C 1.397 176.332 174.990 -0.092 0.000 1.268 149 C CA -1.103 57.891 59.018 -0.040 0.000 2.414 149 C CB 0.440 28.175 27.740 -0.009 0.000 2.521 149 C HN 0.607 nan 8.230 nan 0.000 0.618 150 S N 2.137 117.749 115.700 -0.147 0.000 2.566 150 S HA 0.053 4.536 4.470 0.021 0.000 0.280 150 S C -1.903 172.612 174.600 -0.142 0.000 1.343 150 S CA -0.404 57.709 58.200 -0.145 0.000 1.036 150 S CB -0.008 63.082 63.200 -0.183 0.000 0.866 150 S HN 0.607 nan 8.310 nan 0.000 0.526 151 P HA -0.059 nan 4.420 nan 0.000 0.216 151 P C 1.871 179.091 177.300 -0.133 0.000 1.150 151 P CA 2.271 65.304 63.100 -0.112 0.000 0.843 151 P CB -0.370 31.276 31.700 -0.091 0.000 0.787 152 E N -0.095 120.014 120.200 -0.151 0.000 2.051 152 E HA -0.171 4.192 4.350 0.021 0.000 0.192 152 E C 1.987 178.442 176.600 -0.242 0.000 0.991 152 E CA 1.336 57.633 56.400 -0.172 0.000 0.799 152 E CB -1.661 27.938 29.700 -0.167 0.000 0.748 152 E HN 0.206 nan 8.360 nan 0.000 0.449 153 L N -0.086 120.951 121.223 -0.309 0.000 2.093 153 L HA -0.182 4.171 4.340 0.021 0.000 0.208 153 L C 3.075 179.757 176.870 -0.314 0.000 1.085 153 L CA 1.429 55.993 54.840 -0.459 0.000 0.755 153 L CB -0.230 41.505 42.059 -0.540 0.000 0.904 153 L HN 0.405 nan 8.230 nan 0.000 0.435 154 Q N -0.476 119.233 119.800 -0.153 0.000 2.096 154 Q HA -0.294 4.059 4.340 0.021 0.000 0.204 154 Q C 2.576 178.522 176.000 -0.090 0.000 0.982 154 Q CA 2.224 57.978 55.803 -0.081 0.000 0.850 154 Q CB -0.313 28.355 28.738 -0.118 0.000 0.901 154 Q HN 0.684 nan 8.270 nan 0.000 0.422 155 Q N 1.690 121.419 119.800 -0.120 0.000 2.096 155 Q HA -0.229 4.123 4.340 0.021 0.000 0.204 155 Q C 1.767 177.714 176.000 -0.087 0.000 0.982 155 Q CA 1.995 57.743 55.803 -0.092 0.000 0.850 155 Q CB -0.599 28.081 28.738 -0.096 0.000 0.901 155 Q HN 0.388 nan 8.270 nan 0.000 0.422 156 K N -0.892 119.398 120.400 -0.184 0.000 2.057 156 K HA -0.006 4.327 4.320 0.021 0.000 0.206 156 K C 1.882 178.422 176.600 -0.100 0.000 1.050 156 K CA 1.377 57.534 56.287 -0.217 0.000 0.935 156 K CB -0.150 32.104 32.500 -0.410 0.000 0.715 156 K HN 0.471 nan 8.250 nan 0.000 0.439 157 F N 1.135 121.103 119.950 0.030 0.000 2.325 157 F HA -0.008 4.531 4.527 0.021 0.000 0.299 157 F C 1.929 177.895 175.800 0.277 0.000 1.090 157 F CA 0.893 58.977 58.000 0.141 0.000 1.392 157 F CB -0.146 38.941 39.000 0.145 0.000 1.053 157 F HN -0.098 nan 8.300 nan 0.000 0.521 158 R N -0.556 120.115 120.500 0.285 0.000 2.297 158 R HA 0.083 4.436 4.340 0.021 0.000 0.197 158 R C 0.970 177.385 176.300 0.193 0.000 0.943 158 R CA 0.082 56.326 56.100 0.241 0.000 1.038 158 R CB -0.056 30.252 30.300 0.013 0.000 0.957 158 R HN 0.047 nan 8.270 nan 0.000 0.484 159 S N 1.253 117.037 115.700 0.140 0.000 2.549 159 S HA -0.038 4.444 4.470 0.021 0.000 0.286 159 S C 1.091 175.749 174.600 0.096 0.000 1.314 159 S CA -0.230 58.022 58.200 0.086 0.000 1.062 159 S CB 0.745 63.974 63.200 0.048 0.000 0.865 159 S HN 0.152 nan 8.310 nan 0.000 0.498 160 E N 2.746 122.989 120.200 0.072 0.000 2.481 160 E HA -0.021 4.342 4.350 0.021 0.000 0.195 160 E C 1.577 178.207 176.600 0.050 0.000 1.047 160 E CA 0.937 57.375 56.400 0.063 0.000 0.867 160 E CB -0.046 29.686 29.700 0.054 0.000 0.858 160 E HN 0.888 nan 8.360 nan 0.000 0.513 161 T N -2.391 112.191 114.554 0.046 0.000 3.040 161 T HA 0.248 4.611 4.350 0.021 0.000 0.266 161 T C 0.965 175.690 174.700 0.042 0.000 1.005 161 T CA -0.422 61.701 62.100 0.039 0.000 0.906 161 T CB 0.061 68.946 68.868 0.030 0.000 1.082 161 T HN -0.000 nan 8.240 nan 0.000 0.531 162 I N 4.377 124.977 120.570 0.050 0.000 2.775 162 I HA 0.160 4.343 4.170 0.021 0.000 0.290 162 I C 0.622 176.774 176.117 0.058 0.000 1.203 162 I CA 0.201 61.535 61.300 0.055 0.000 1.433 162 I CB 0.819 38.866 38.000 0.078 0.000 1.354 162 I HN 0.409 nan 8.210 nan 0.000 0.579 163 T N 2.001 116.591 114.554 0.061 0.000 2.927 163 T HA 0.223 4.586 4.350 0.021 0.000 0.281 163 T C 0.832 175.583 174.700 0.085 0.000 0.998 163 T CA -0.587 61.554 62.100 0.068 0.000 1.019 163 T CB 1.644 70.550 68.868 0.065 0.000 1.061 163 T HN 0.774 nan 8.240 nan 0.000 0.518 164 E N 0.293 120.548 120.200 0.093 0.000 2.085 164 E HA -0.225 4.138 4.350 0.021 0.000 0.194 164 E C 1.616 178.303 176.600 0.145 0.000 0.994 164 E CA 1.542 58.011 56.400 0.114 0.000 0.801 164 E CB -0.039 29.738 29.700 0.127 0.000 0.743 164 E HN 0.776 nan 8.360 nan 0.000 0.453 165 E N 0.581 120.856 120.200 0.125 0.000 2.106 165 E HA -0.149 4.213 4.350 0.021 0.000 0.192 165 E C 1.851 178.527 176.600 0.126 0.000 0.984 165 E CA 1.157 57.635 56.400 0.130 0.000 0.806 165 E CB -0.022 29.739 29.700 0.101 0.000 0.750 165 E HN 0.351 nan 8.360 nan 0.000 0.458 166 E N 0.053 120.315 120.200 0.103 0.000 2.077 166 E HA -0.181 4.182 4.350 0.021 0.000 0.193 166 E C 1.949 178.616 176.600 0.112 0.000 0.989 166 E CA 0.746 57.200 56.400 0.090 0.000 0.800 166 E CB -0.103 29.634 29.700 0.061 0.000 0.746 166 E HN 0.110 nan 8.360 nan 0.000 0.452 167 L N 0.664 121.968 121.223 0.134 0.000 2.017 167 L HA -0.160 4.192 4.340 0.021 0.000 0.208 167 L C 2.219 179.153 176.870 0.107 0.000 1.073 167 L CA 1.388 56.318 54.840 0.150 0.000 0.745 167 L CB -0.396 41.761 42.059 0.164 0.000 0.894 167 L HN -0.053 nan 8.230 nan 0.000 0.432 168 V N 0.285 120.325 119.914 0.209 0.000 2.287 168 V HA -0.265 3.868 4.120 0.021 0.000 0.248 168 V C 2.647 178.884 176.094 0.239 0.000 1.053 168 V CA 1.875 64.355 62.300 0.300 0.000 1.027 168 V CB -1.712 30.362 31.823 0.418 0.000 0.646 168 V HN 0.657 nan 8.190 nan 0.000 0.447 169 G N -0.226 108.688 108.800 0.190 0.000 2.476 169 G HA2 -0.258 3.715 3.960 0.021 0.000 0.218 169 G HA3 -0.258 3.715 3.960 0.021 0.000 0.218 169 G C 1.582 176.588 174.900 0.176 0.000 1.164 169 G CA 1.241 46.440 45.100 0.164 0.000 0.768 169 G HN 0.478 nan 8.290 nan 0.000 0.560 170 L N -0.145 121.189 121.223 0.184 0.000 2.046 170 L HA -0.068 4.285 4.340 0.021 0.000 0.208 170 L C 3.148 180.188 176.870 0.285 0.000 1.077 170 L CA 0.761 55.783 54.840 0.303 0.000 0.747 170 L CB -0.340 41.906 42.059 0.310 0.000 0.896 170 L HN 0.157 nan 8.230 nan 0.000 0.432 171 M N -0.382 119.252 119.600 0.057 0.000 2.086 171 M HA -0.200 4.292 4.480 0.021 0.000 0.261 171 M C 1.934 178.268 176.300 0.057 0.000 1.067 171 M CA 1.848 57.065 55.300 -0.139 0.000 1.116 171 M CB -1.466 30.703 32.600 -0.718 0.000 1.348 171 M HN 0.325 nan 8.290 nan 0.000 0.407 172 N N 0.052 118.868 118.700 0.193 0.000 2.223 172 N HA -0.169 4.584 4.740 0.021 0.000 0.185 172 N C 1.749 177.306 175.510 0.078 0.000 1.016 172 N CA 0.924 54.084 53.050 0.183 0.000 0.863 172 N CB -0.043 38.562 38.487 0.196 0.000 0.983 172 N HN 0.345 nan 8.380 nan 0.000 0.429 173 K N 0.634 121.109 120.400 0.124 0.000 2.026 173 K HA -0.192 4.140 4.320 0.021 0.000 0.208 173 K C 1.851 178.455 176.600 0.008 0.000 1.048 173 K CA 1.057 57.438 56.287 0.156 0.000 0.929 173 K CB -0.217 32.483 32.500 0.333 0.000 0.713 173 K HN 0.097 nan 8.250 nan 0.000 0.439 174 F N 1.642 121.298 119.950 -0.490 0.000 2.065 174 F HA -0.258 4.282 4.527 0.022 0.000 0.298 174 F C 1.838 177.310 175.800 -0.547 0.000 1.112 174 F CA 1.625 58.931 58.000 -1.156 0.000 1.212 174 F CB -0.673 37.407 39.000 -1.533 0.000 0.975 174 F HN -0.174 nan 8.300 nan 0.000 0.476 175 V N 0.809 120.411 119.914 -0.520 0.000 2.287 175 V HA -0.308 3.825 4.120 0.021 0.000 0.248 175 V C 2.383 178.264 176.094 -0.354 0.000 1.053 175 V CA 2.377 64.376 62.300 -0.502 0.000 1.027 175 V CB -0.807 30.908 31.823 -0.180 0.000 0.646 175 V HN 0.385 nan 8.190 nan 0.000 0.447 176 E N -0.143 119.941 120.200 -0.193 0.000 2.077 176 E HA -0.246 4.117 4.350 0.021 0.000 0.193 176 E C 1.992 178.529 176.600 -0.104 0.000 0.989 176 E CA 1.496 57.831 56.400 -0.108 0.000 0.800 176 E CB -0.257 29.425 29.700 -0.031 0.000 0.746 176 E HN 0.608 nan 8.360 nan 0.000 0.452 177 D N 0.082 120.422 120.400 -0.100 0.000 2.144 177 D HA -0.146 4.507 4.640 0.021 0.000 0.199 177 D C 2.243 178.533 176.300 -0.016 0.000 0.984 177 D CA 1.956 55.960 54.000 0.007 0.000 0.834 177 D CB -0.564 40.340 40.800 0.172 0.000 0.955 177 D HN 0.299 nan 8.370 nan 0.000 0.465 178 T N -1.471 112.942 114.554 -0.235 0.000 2.788 178 T HA -0.146 4.216 4.350 0.021 0.000 0.268 178 T C 2.073 176.731 174.700 -0.071 0.000 1.044 178 T CA 2.328 64.323 62.100 -0.175 0.000 1.139 178 T CB -0.460 68.082 68.868 -0.543 0.000 0.867 178 T HN 0.228 nan 8.240 nan 0.000 0.454 179 K N 1.701 122.016 120.400 -0.141 0.000 2.148 179 K HA 0.068 4.401 4.320 0.021 0.000 0.204 179 K C 2.247 178.750 176.600 -0.161 0.000 1.050 179 K CA 1.384 57.545 56.287 -0.211 0.000 0.942 179 K CB -0.780 31.614 32.500 -0.177 0.000 0.724 179 K HN 0.659 nan 8.250 nan 0.000 0.446 180 K N -1.461 118.896 120.400 -0.073 0.000 2.426 180 K HA 0.158 4.490 4.320 0.021 0.000 0.193 180 K C 0.864 177.465 176.600 0.002 0.000 1.028 180 K CA 0.422 56.689 56.287 -0.034 0.000 1.047 180 K CB 0.434 32.930 32.500 -0.006 0.000 0.821 180 K HN 0.536 nan 8.250 nan 0.000 0.513 181 G N 1.686 110.508 108.800 0.036 0.000 2.137 181 G HA2 -0.239 3.734 3.960 0.021 0.000 0.237 181 G HA3 -0.239 3.734 3.960 0.021 0.000 0.237 181 G C 0.495 175.448 174.900 0.088 0.000 1.002 181 G CA 0.400 45.545 45.100 0.074 0.000 0.702 181 G HN 0.290 nan 8.290 nan 0.000 0.515 182 V N -2.088 117.899 119.914 0.121 0.000 3.253 182 V HA 0.360 4.493 4.120 0.021 0.000 0.320 182 V C 1.937 178.145 176.094 0.191 0.000 1.442 182 V CA 0.999 63.366 62.300 0.113 0.000 1.097 182 V CB -0.507 31.375 31.823 0.099 0.000 1.008 182 V HN 0.654 nan 8.190 nan 0.000 0.463 183 H N 0.422 119.608 119.070 0.194 0.000 2.387 183 H HA -0.110 4.459 4.556 0.021 0.000 0.299 183 H C 1.731 177.317 175.328 0.430 0.000 1.090 183 H CA 1.985 58.265 56.048 0.387 0.000 1.332 183 H CB -0.579 29.361 29.762 0.296 0.000 1.386 183 H HN 0.513 nan 8.280 nan 0.000 0.516 184 Q N 1.149 120.762 119.800 -0.312 0.000 2.046 184 Q HA -0.101 4.251 4.340 0.021 0.000 0.200 184 Q C 2.591 178.576 176.000 -0.025 0.000 0.975 184 Q CA 1.648 57.346 55.803 -0.175 0.000 0.836 184 Q CB -0.281 28.297 28.738 -0.266 0.000 0.896 184 Q HN 0.776 nan 8.270 nan 0.000 0.428 185 K N 0.378 120.770 120.400 -0.013 0.000 2.103 185 K HA -0.187 4.146 4.320 0.021 0.000 0.207 185 K C 1.671 178.284 176.600 0.023 0.000 1.048 185 K CA 1.615 57.905 56.287 0.006 0.000 0.930 185 K CB 0.021 32.530 32.500 0.014 0.000 0.716 185 K HN 0.193 nan 8.250 nan 0.000 0.444 186 E N -0.674 119.581 120.200 0.092 0.000 2.502 186 E HA 0.016 4.379 4.350 0.021 0.000 0.194 186 E C 0.798 177.308 176.600 -0.151 0.000 1.062 186 E CA 0.808 57.245 56.400 0.062 0.000 0.867 186 E CB 0.714 30.570 29.700 0.260 0.000 0.888 186 E HN 0.637 nan 8.360 nan 0.000 0.510 187 G N 0.881 109.614 108.800 -0.112 0.000 2.144 187 G HA2 -0.215 3.757 3.960 0.021 0.000 0.218 187 G HA3 -0.215 3.757 3.960 0.021 0.000 0.218 187 G C -0.300 174.476 174.900 -0.206 0.000 0.988 187 G CA -0.164 44.813 45.100 -0.204 0.000 0.659 187 G HN 0.132 nan 8.290 nan 0.000 0.522 188 W N 1.257 122.655 121.300 0.164 0.000 2.303 188 W HA 0.580 5.252 4.660 0.020 0.000 0.334 188 W C -1.223 175.425 176.519 0.215 0.000 1.197 188 W CA -1.828 55.665 57.345 0.247 0.000 1.262 188 W CB 0.602 30.381 29.460 0.530 0.000 1.153 188 W HN 0.019 nan 8.180 nan 0.000 0.596 189 P HA 0.062 nan 4.420 nan 0.000 0.277 189 P C 0.481 178.011 177.300 0.383 0.000 1.271 189 P CA -0.210 63.057 63.100 0.279 0.000 0.795 189 P CB 0.996 32.791 31.700 0.159 0.000 1.101 190 S N -2.182 113.664 115.700 0.243 0.000 2.527 190 S HA 0.019 4.501 4.470 0.021 0.000 0.222 190 S C 0.986 175.737 174.600 0.251 0.000 0.985 190 S CA 0.082 58.400 58.200 0.196 0.000 0.921 190 S CB -0.556 62.673 63.200 0.049 0.000 0.772 190 S HN 0.438 nan 8.310 nan 0.000 0.529 191 S N 0.900 116.759 115.700 0.266 0.000 2.410 191 S HA 0.684 5.166 4.470 0.021 0.000 0.304 191 S C 1.107 175.891 174.600 0.307 0.000 1.095 191 S CA -0.227 58.150 58.200 0.295 0.000 1.089 191 S CB 0.769 64.090 63.200 0.201 0.000 0.968 191 S HN 0.484 nan 8.310 nan 0.000 0.480 192 A N 5.326 128.415 122.820 0.449 0.000 1.877 192 A HA -0.049 4.284 4.320 0.021 0.000 0.216 192 A C 1.739 179.414 177.584 0.151 0.000 1.186 192 A CA 1.548 53.752 52.037 0.278 0.000 0.620 192 A CB -1.229 17.801 19.000 0.049 0.000 0.822 192 A HN 1.014 nan 8.150 nan 0.000 0.443 193 Y N 0.953 121.315 120.300 0.103 0.000 2.114 193 Y HA -0.175 4.388 4.550 0.020 0.000 0.282 193 Y C 2.441 178.351 175.900 0.016 0.000 1.165 193 Y CA 1.717 59.863 58.100 0.077 0.000 1.148 193 Y CB -0.785 37.741 38.460 0.110 0.000 0.972 193 Y HN 0.234 nan 8.280 nan 0.000 0.504 194 G N -0.447 108.415 108.800 0.103 0.000 2.446 194 G HA2 -0.271 3.701 3.960 0.021 0.000 0.217 194 G HA3 -0.271 3.701 3.960 0.021 0.000 0.217 194 G C 1.686 176.470 174.900 -0.193 0.000 1.168 194 G CA 1.650 46.729 45.100 -0.035 0.000 0.771 194 G HN 0.386 nan 8.290 nan 0.000 0.551 195 V N 1.790 121.542 119.914 -0.271 0.000 2.343 195 V HA -0.204 3.928 4.120 0.021 0.000 0.247 195 V C 3.338 179.191 176.094 -0.401 0.000 1.051 195 V CA 2.447 64.479 62.300 -0.446 0.000 1.036 195 V CB -1.151 30.088 31.823 -0.973 0.000 0.654 195 V HN 0.684 nan 8.190 nan 0.000 0.451 196 T N -1.963 112.403 114.554 -0.312 0.000 2.833 196 T HA -0.200 4.163 4.350 0.021 0.000 0.269 196 T C 1.825 176.373 174.700 -0.252 0.000 1.054 196 T CA 1.089 63.045 62.100 -0.240 0.000 1.135 196 T CB -0.238 68.552 68.868 -0.130 0.000 0.869 196 T HN 0.320 nan 8.240 nan 0.000 0.466 197 K N 0.859 121.059 120.400 -0.333 0.000 2.243 197 K HA 0.293 4.626 4.320 0.021 0.000 0.201 197 K C 2.266 178.727 176.600 -0.233 0.000 1.051 197 K CA 0.429 56.546 56.287 -0.282 0.000 0.970 197 K CB -0.464 31.827 32.500 -0.348 0.000 0.755 197 K HN 0.464 nan 8.250 nan 0.000 0.465 198 I N 0.853 121.269 120.570 -0.258 0.000 2.151 198 I HA -0.262 3.920 4.170 0.021 0.000 0.243 198 I C 2.404 178.307 176.117 -0.356 0.000 1.080 198 I CA 1.639 62.767 61.300 -0.286 0.000 1.339 198 I CB -0.782 36.905 38.000 -0.521 0.000 1.039 198 I HN 0.215 nan 8.210 nan 0.000 0.409 199 G N 0.475 109.060 108.800 -0.358 0.000 2.476 199 G HA2 -0.222 3.751 3.960 0.021 0.000 0.218 199 G HA3 -0.222 3.751 3.960 0.021 0.000 0.218 199 G C 1.699 176.621 174.900 0.037 0.000 1.164 199 G CA 1.116 46.059 45.100 -0.262 0.000 0.768 199 G HN 0.264 nan 8.290 nan 0.000 0.560 200 V N 0.767 120.675 119.914 -0.011 0.000 2.343 200 V HA -0.180 3.952 4.120 0.021 0.000 0.247 200 V C 3.160 179.160 176.094 -0.158 0.000 1.051 200 V CA 2.369 64.635 62.300 -0.056 0.000 1.036 200 V CB -0.918 30.863 31.823 -0.069 0.000 0.654 200 V HN 0.398 nan 8.190 nan 0.000 0.451 201 T N -0.043 114.350 114.554 -0.269 0.000 2.708 201 T HA -0.151 4.212 4.350 0.021 0.000 0.266 201 T C 1.916 176.305 174.700 -0.519 0.000 1.037 201 T CA 1.723 63.547 62.100 -0.459 0.000 1.146 201 T CB -0.184 68.147 68.868 -0.896 0.000 0.865 201 T HN 0.288 nan 8.240 nan 0.000 0.435 202 V N 1.280 120.928 119.914 -0.443 0.000 2.453 202 V HA -0.039 4.094 4.120 0.021 0.000 0.247 202 V C 2.365 178.346 176.094 -0.188 0.000 1.048 202 V CA 0.952 63.079 62.300 -0.289 0.000 1.049 202 V CB -0.617 31.164 31.823 -0.070 0.000 0.672 202 V HN 0.301 nan 8.190 nan 0.000 0.457 203 L N 0.409 121.537 121.223 -0.158 0.000 2.042 203 L HA -0.166 4.187 4.340 0.021 0.000 0.210 203 L C 2.543 179.182 176.870 -0.384 0.000 1.076 203 L CA 2.197 56.871 54.840 -0.277 0.000 0.749 203 L CB -0.610 41.290 42.059 -0.264 0.000 0.893 203 L HN 0.308 nan 8.230 nan 0.000 0.432 204 S N -0.553 114.993 115.700 -0.255 0.000 2.368 204 S HA -0.201 4.282 4.470 0.021 0.000 0.225 204 S C 1.977 176.474 174.600 -0.172 0.000 1.030 204 S CA 1.455 59.549 58.200 -0.178 0.000 0.999 204 S CB -0.382 62.733 63.200 -0.143 0.000 0.844 204 S HN 0.454 nan 8.310 nan 0.000 0.459 205 R N 0.696 121.073 120.500 -0.204 0.000 2.083 205 R HA -0.021 4.331 4.340 0.021 0.000 0.237 205 R C 2.256 178.494 176.300 -0.104 0.000 1.137 205 R CA 1.582 57.582 56.100 -0.167 0.000 0.951 205 R CB -0.564 29.626 30.300 -0.184 0.000 0.851 205 R HN 0.390 nan 8.270 nan 0.000 0.434 206 I N -0.626 119.886 120.570 -0.097 0.000 2.179 206 I HA -0.294 3.889 4.170 0.021 0.000 0.242 206 I C 2.080 178.229 176.117 0.053 0.000 1.088 206 I CA 1.551 62.834 61.300 -0.029 0.000 1.357 206 I CB -0.409 37.564 38.000 -0.045 0.000 1.051 206 I HN 0.304 nan 8.210 nan 0.000 0.409 207 H N 0.185 119.227 119.070 -0.047 0.000 2.387 207 H HA -0.109 4.459 4.556 0.020 0.000 0.299 207 H C 2.378 177.680 175.328 -0.042 0.000 1.090 207 H CA 0.752 56.777 56.048 -0.039 0.000 1.332 207 H CB 0.072 29.803 29.762 -0.051 0.000 1.386 207 H HN 0.389 nan 8.280 nan 0.000 0.516 208 A N 1.282 124.098 122.820 -0.007 0.000 1.902 208 A HA -0.195 4.138 4.320 0.021 0.000 0.217 208 A C 2.281 179.885 177.584 0.034 0.000 1.181 208 A CA 1.381 53.291 52.037 -0.211 0.000 0.623 208 A CB -0.362 18.235 19.000 -0.671 0.000 0.818 208 A HN 0.317 nan 8.150 nan 0.000 0.443 209 R N -0.521 119.992 120.500 0.022 0.000 2.073 209 R HA -0.117 4.236 4.340 0.021 0.000 0.234 209 R C 2.665 179.019 176.300 0.090 0.000 1.134 209 R CA 2.036 58.177 56.100 0.069 0.000 0.952 209 R CB -0.409 29.919 30.300 0.046 0.000 0.850 209 R HN 0.540 nan 8.270 nan 0.000 0.433 210 K N 1.103 121.556 120.400 0.089 0.000 2.057 210 K HA -0.099 4.233 4.320 0.021 0.000 0.207 210 K C 1.979 178.620 176.600 0.068 0.000 1.049 210 K CA 1.574 57.907 56.287 0.076 0.000 0.931 210 K CB -0.961 31.587 32.500 0.080 0.000 0.714 210 K HN 0.159 nan 8.250 nan 0.000 0.440 211 L N 1.308 122.590 121.223 0.097 0.000 2.083 211 L HA -0.173 4.179 4.340 0.021 0.000 0.209 211 L C 3.043 179.958 176.870 0.074 0.000 1.083 211 L CA 1.738 56.630 54.840 0.088 0.000 0.752 211 L CB -0.333 41.812 42.059 0.144 0.000 0.899 211 L HN 0.630 nan 8.230 nan 0.000 0.433 212 S N -0.722 115.052 115.700 0.124 0.000 2.402 212 S HA -0.194 4.288 4.470 0.021 0.000 0.229 212 S C 1.744 176.369 174.600 0.042 0.000 1.021 212 S CA 1.169 59.411 58.200 0.069 0.000 0.974 212 S CB -0.242 63.027 63.200 0.114 0.000 0.800 212 S HN 0.467 nan 8.310 nan 0.000 0.484 213 E N 0.822 121.051 120.200 0.050 0.000 2.072 213 E HA -0.060 4.302 4.350 0.021 0.000 0.190 213 E C 2.429 179.042 176.600 0.023 0.000 0.982 213 E CA 1.297 57.718 56.400 0.035 0.000 0.803 213 E CB -0.072 29.651 29.700 0.039 0.000 0.755 213 E HN 0.690 nan 8.360 nan 0.000 0.453 214 Q N -0.614 119.199 119.800 0.021 0.000 2.396 214 Q HA 0.169 4.522 4.340 0.021 0.000 0.220 214 Q C 0.782 176.784 176.000 0.003 0.000 0.900 214 Q CA 0.252 56.062 55.803 0.011 0.000 0.925 214 Q CB 0.757 29.501 28.738 0.009 0.000 1.065 214 Q HN -0.052 nan 8.270 nan 0.000 0.535 215 R N 0.427 120.928 120.500 0.002 0.000 2.698 215 R HA 0.205 4.557 4.340 0.021 0.000 0.422 215 R C -0.467 175.822 176.300 -0.019 0.000 1.073 215 R CA -0.147 55.947 56.100 -0.009 0.000 1.054 215 R CB 0.723 31.016 30.300 -0.012 0.000 1.373 215 R HN -0.088 nan 8.270 nan 0.000 0.593 216 K N 0.675 121.067 120.400 -0.014 0.000 2.451 216 K HA 0.323 4.656 4.320 0.021 0.000 0.280 216 K C 1.100 177.685 176.600 -0.025 0.000 1.020 216 K CA 0.677 56.950 56.287 -0.023 0.000 1.008 216 K CB -0.122 nan 32.500 nan 0.000 0.917 216 K HN 0.504 nan 8.250 nan 0.000 0.478 217 G N 0.944 109.722 108.800 -0.035 0.000 2.254 217 G HA2 -0.209 3.764 3.960 0.021 0.000 0.225 217 G HA3 -0.209 3.764 3.960 0.021 0.000 0.225 217 G C 0.770 175.649 174.900 -0.035 0.000 1.003 217 G CA 0.475 45.557 45.100 -0.031 0.000 0.622 217 G HN 0.692 nan 8.290 nan 0.000 0.507 218 D N 1.114 121.491 120.400 -0.039 0.000 2.355 218 D HA 0.353 5.005 4.640 0.021 0.000 0.218 218 D C 1.825 178.093 176.300 -0.053 0.000 1.004 218 D CA 1.943 55.920 54.000 -0.038 0.000 0.880 218 D CB -0.129 40.652 40.800 -0.031 0.000 0.911 218 D HN 1.548 nan 8.370 nan 0.000 0.528 219 K N 0.230 120.586 120.400 -0.074 0.000 3.160 219 K HA -0.230 4.102 4.320 0.021 0.000 0.280 219 K C 0.398 176.938 176.600 -0.100 0.000 1.154 219 K CA 1.005 57.237 56.287 -0.091 0.000 0.822 219 K CB -2.930 29.530 32.500 -0.066 0.000 1.239 219 K HN 0.400 nan 8.250 nan 0.000 0.489 220 I N 0.134 120.642 120.570 -0.103 0.000 2.441 220 I HA 0.467 4.649 4.170 0.021 0.000 0.287 220 I C 0.832 176.888 176.117 -0.101 0.000 1.049 220 I CA -0.735 60.522 61.300 -0.072 0.000 1.381 220 I CB 1.161 39.143 38.000 -0.031 0.000 1.409 220 I HN 0.341 nan 8.210 nan 0.000 0.523 221 L N 7.392 128.607 121.223 -0.014 0.000 2.341 221 L HA 0.626 4.978 4.340 0.021 0.000 0.278 221 L C -0.772 176.200 176.870 0.170 0.000 1.005 221 L CA -0.602 54.312 54.840 0.123 0.000 0.818 221 L CB 1.994 44.074 42.059 0.034 0.000 1.259 221 L HN 0.485 nan 8.230 nan 0.000 0.418 222 L N 4.256 125.643 121.223 0.273 0.000 2.409 222 L HA 0.602 4.954 4.340 0.021 0.000 0.272 222 L C -1.338 175.503 176.870 -0.048 0.000 0.980 222 L CA -0.179 54.693 54.840 0.053 0.000 0.826 222 L CB 1.555 43.639 42.059 0.042 0.000 1.268 222 L HN 0.649 nan 8.230 nan 0.000 0.407 223 N N 3.097 121.770 118.700 -0.047 0.000 2.357 223 N HA 0.672 5.424 4.740 0.021 0.000 0.284 223 N C -1.192 174.282 175.510 -0.061 0.000 1.236 223 N CA -0.578 52.433 53.050 -0.065 0.000 0.774 223 N CB 2.321 40.779 38.487 -0.050 0.000 1.534 223 N HN 0.645 nan 8.380 nan 0.000 0.478 224 A N 0.218 123.004 122.820 -0.056 0.000 2.295 224 A HA 0.752 5.085 4.320 0.021 0.000 0.318 224 A C 0.158 177.664 177.584 -0.130 0.000 1.134 224 A CA -0.432 51.586 52.037 -0.032 0.000 0.827 224 A CB 0.276 19.311 19.000 0.058 0.000 1.136 224 A HN 0.857 nan 8.150 nan 0.000 0.493 225 C N -0.781 118.422 119.300 -0.162 0.000 3.090 225 C HA 0.779 5.251 4.460 0.021 0.000 0.305 225 C C -0.358 174.443 174.990 -0.315 0.000 1.292 225 C CA -1.067 57.739 59.018 -0.354 0.000 1.482 225 C CB 0.582 28.217 27.740 -0.176 0.000 1.897 225 C HN 1.110 nan 8.230 nan 0.000 0.469 226 C N 3.960 123.002 119.300 -0.430 0.000 2.303 226 C HA 0.733 5.205 4.460 0.021 0.000 0.326 226 C C -0.806 174.158 174.990 -0.044 0.000 1.285 226 C CA -1.110 57.850 59.018 -0.096 0.000 1.675 226 C CB 1.091 28.853 27.740 0.037 0.000 2.289 226 C HN 0.868 nan 8.230 nan 0.000 0.512 227 P HA 0.227 nan 4.420 nan 0.000 0.245 227 P C 0.630 177.968 177.300 0.063 0.000 1.206 227 P CA 1.339 64.461 63.100 0.037 0.000 0.781 227 P CB 0.103 31.835 31.700 0.053 0.000 0.994 228 G N 0.004 108.864 108.800 0.100 0.000 2.610 228 G HA2 -0.165 3.807 3.960 0.021 0.000 0.304 228 G HA3 -0.165 3.807 3.960 0.021 0.000 0.304 228 G C -1.897 173.147 174.900 0.241 0.000 1.309 228 G CA -0.573 44.615 45.100 0.147 0.000 0.906 228 G HN 0.178 nan 8.290 nan 0.000 0.521 229 W N 1.222 122.542 121.300 0.034 0.000 2.311 229 W HA 0.640 5.312 4.660 0.019 0.000 0.317 229 W C -0.138 176.393 176.519 0.020 0.000 1.065 229 W CA -1.120 56.243 57.345 0.031 0.000 1.364 229 W CB 0.779 30.256 29.460 0.029 0.000 1.233 229 W HN 0.550 nan 8.180 nan 0.000 0.409 230 V N 7.419 127.308 119.914 -0.042 0.000 2.495 230 V HA 0.410 4.543 4.120 0.021 0.000 0.298 230 V C 0.383 176.344 176.094 -0.222 0.000 1.031 230 V CA -1.325 60.900 62.300 -0.125 0.000 0.871 230 V CB 1.671 33.484 31.823 -0.016 0.000 0.988 230 V HN 0.266 nan 8.190 nan 0.000 0.432 231 R N 3.334 123.687 120.500 -0.245 0.000 2.474 231 R HA 0.347 4.700 4.340 0.021 0.000 0.339 231 R C 0.361 176.590 176.300 -0.119 0.000 1.033 231 R CA 0.192 56.164 56.100 -0.213 0.000 0.997 231 R CB -0.015 30.171 30.300 -0.191 0.000 0.963 231 R HN 0.977 nan 8.270 nan 0.000 0.438 232 T N -2.812 111.685 114.554 -0.095 0.000 2.754 232 T HA 0.159 4.522 4.350 0.021 0.000 0.296 232 T C 0.404 175.079 174.700 -0.043 0.000 1.205 232 T CA -1.005 61.063 62.100 -0.052 0.000 1.009 232 T CB 1.443 70.296 68.868 -0.026 0.000 1.368 232 T HN 0.166 nan 8.240 nan 0.000 0.509 233 D N -0.149 120.234 120.400 -0.030 0.000 2.263 233 D HA -0.038 4.614 4.640 0.021 0.000 0.208 233 D C 1.664 177.950 176.300 -0.023 0.000 0.971 233 D CA 0.959 54.943 54.000 -0.027 0.000 0.867 233 D CB -0.130 40.655 40.800 -0.025 0.000 0.929 233 D HN 0.541 nan 8.370 nan 0.000 0.492 234 M N -0.007 119.584 119.600 -0.016 0.000 2.134 234 M HA -0.043 4.449 4.480 0.021 0.000 0.262 234 M C 1.841 178.142 176.300 0.003 0.000 1.076 234 M CA 1.436 56.727 55.300 -0.015 0.000 1.143 234 M CB 0.216 32.814 32.600 -0.002 0.000 1.346 234 M HN -0.010 nan 8.290 nan 0.000 0.421 235 A N 0.053 122.886 122.820 0.021 0.000 2.081 235 A HA 0.429 4.761 4.320 0.021 0.000 0.214 235 A C 1.161 178.768 177.584 0.038 0.000 1.158 235 A CA 0.884 52.973 52.037 0.087 0.000 0.724 235 A CB -0.774 18.284 19.000 0.097 0.000 0.826 235 A HN 0.733 nan 8.150 nan 0.000 0.463 236 G N -0.895 107.885 108.800 -0.033 0.000 2.757 236 G HA2 -0.123 3.849 3.960 0.021 0.000 0.638 236 G HA3 -0.123 3.849 3.960 0.021 0.000 0.638 236 G C -1.551 173.275 174.900 -0.122 0.000 1.344 236 G CA -0.171 44.901 45.100 -0.048 0.000 0.855 236 G HN 0.172 nan 8.290 nan 0.000 0.537 237 P HA 0.087 nan 4.420 nan 0.000 0.233 237 P C 1.541 178.737 177.300 -0.174 0.000 1.167 237 P CA 2.253 65.280 63.100 -0.122 0.000 0.770 237 P CB -0.094 31.564 31.700 -0.070 0.000 0.837 238 K N 0.157 120.448 120.400 -0.182 0.000 2.418 238 K HA 0.337 4.669 4.320 0.021 0.000 0.195 238 K C 1.398 177.626 176.600 -0.620 0.000 1.035 238 K CA 0.749 56.914 56.287 -0.203 0.000 1.003 238 K CB -1.070 31.443 32.500 0.021 0.000 0.793 238 K HN 0.363 nan 8.250 nan 0.000 0.494 239 A N 1.247 123.431 122.820 -1.060 0.000 2.466 239 A HA 0.319 4.651 4.320 0.021 0.000 0.238 239 A C 1.690 178.735 177.584 -0.898 0.000 1.074 239 A CA 0.631 51.498 52.037 -1.951 0.000 0.774 239 A CB 0.044 18.049 19.000 -1.658 0.000 1.015 239 A HN 0.673 nan 8.150 nan 0.000 0.498 240 T N -0.988 113.202 114.554 -0.607 0.000 3.054 240 T HA 0.150 4.513 4.350 0.021 0.000 0.259 240 T C 0.636 175.273 174.700 -0.105 0.000 1.092 240 T CA 0.805 62.811 62.100 -0.158 0.000 1.121 240 T CB -0.133 68.796 68.868 0.102 0.000 0.912 240 T HN 0.573 nan 8.240 nan 0.000 0.489 241 K N 2.314 122.639 120.400 -0.125 0.000 2.156 241 K HA 0.536 4.869 4.320 0.021 0.000 0.254 241 K C 0.081 176.624 176.600 -0.094 0.000 0.950 241 K CA -0.621 55.626 56.287 -0.067 0.000 0.849 241 K CB 1.732 34.224 32.500 -0.014 0.000 1.100 241 K HN 0.331 nan 8.250 nan 0.000 0.434 242 S N 1.304 116.967 115.700 -0.062 0.000 2.614 242 S HA 0.161 4.643 4.470 0.021 0.000 0.265 242 S C -1.945 172.630 174.600 -0.041 0.000 1.303 242 S CA -1.083 57.084 58.200 -0.056 0.000 1.000 242 S CB 0.888 64.065 63.200 -0.038 0.000 0.935 242 S HN 0.320 nan 8.310 nan 0.000 0.551 243 P HA -0.095 nan 4.420 nan 0.000 0.216 243 P C 1.084 178.379 177.300 -0.009 0.000 1.150 243 P CA 1.278 64.366 63.100 -0.020 0.000 0.843 243 P CB -0.020 31.668 31.700 -0.019 0.000 0.787 244 E N -0.136 120.058 120.200 -0.010 0.000 2.058 244 E HA -0.211 4.151 4.350 0.021 0.000 0.194 244 E C 1.953 178.554 176.600 0.001 0.000 0.997 244 E CA 1.387 57.786 56.400 -0.002 0.000 0.801 244 E CB -0.680 29.018 29.700 -0.004 0.000 0.746 244 E HN 0.415 nan 8.360 nan 0.000 0.450 245 E N -0.452 119.745 120.200 -0.004 0.000 2.106 245 E HA -0.094 4.269 4.350 0.021 0.000 0.192 245 E C 2.171 178.775 176.600 0.007 0.000 0.984 245 E CA 0.860 57.260 56.400 -0.000 0.000 0.806 245 E CB -0.235 29.463 29.700 -0.004 0.000 0.750 245 E HN 0.372 nan 8.360 nan 0.000 0.458 246 G N 1.012 109.816 108.800 0.006 0.000 2.432 246 G HA2 -0.236 3.737 3.960 0.021 0.000 0.219 246 G HA3 -0.236 3.737 3.960 0.021 0.000 0.219 246 G C 1.584 176.495 174.900 0.019 0.000 1.135 246 G CA 0.717 45.828 45.100 0.017 0.000 0.767 246 G HN 0.331 nan 8.290 nan 0.000 0.550 247 A N 0.541 123.370 122.820 0.015 0.000 2.119 247 A HA 0.163 4.496 4.320 0.021 0.000 0.216 247 A C 2.039 179.640 177.584 0.028 0.000 1.152 247 A CA 1.406 53.455 52.037 0.019 0.000 0.708 247 A CB -0.180 18.829 19.000 0.016 0.000 0.805 247 A HN 0.459 nan 8.150 nan 0.000 0.460 248 E N -0.525 119.691 120.200 0.026 0.000 2.058 248 E HA -0.153 4.210 4.350 0.021 0.000 0.194 248 E C 1.938 178.577 176.600 0.066 0.000 0.997 248 E CA 1.805 58.226 56.400 0.035 0.000 0.801 248 E CB -0.323 29.383 29.700 0.011 0.000 0.746 248 E HN 0.547 nan 8.360 nan 0.000 0.450 249 T N 1.071 115.654 114.554 0.049 0.000 2.737 249 T HA -0.074 4.289 4.350 0.021 0.000 0.265 249 T C -1.018 173.753 174.700 0.119 0.000 1.038 249 T CA 1.232 63.386 62.100 0.090 0.000 1.144 249 T CB -1.018 67.862 68.868 0.021 0.000 0.866 249 T HN 0.064 nan 8.240 nan 0.000 0.434 250 P HA -0.047 nan 4.420 nan 0.000 0.216 250 P C 1.637 178.953 177.300 0.026 0.000 1.153 250 P CA 0.682 63.796 63.100 0.023 0.000 0.858 250 P CB -0.222 31.482 31.700 0.007 0.000 0.789 251 V N -1.208 118.736 119.914 0.049 0.000 2.358 251 V HA -0.269 3.864 4.120 0.021 0.000 0.246 251 V C 2.366 178.504 176.094 0.072 0.000 1.047 251 V CA 1.773 64.101 62.300 0.047 0.000 1.035 251 V CB -1.480 30.375 31.823 0.054 0.000 0.658 251 V HN 0.045 nan 8.190 nan 0.000 0.452 252 Y N 0.980 121.276 120.300 -0.006 0.000 2.069 252 Y HA -0.292 4.258 4.550 -0.001 0.000 0.278 252 Y C 2.142 178.038 175.900 -0.006 0.000 1.175 252 Y CA 1.944 60.042 58.100 -0.005 0.000 1.134 252 Y CB -0.489 37.964 38.460 -0.011 0.000 0.965 252 Y HN 0.183 nan 8.280 nan 0.000 0.498 253 L N -0.148 120.926 121.223 -0.248 0.000 2.141 253 L HA -0.141 4.212 4.340 0.021 0.000 0.209 253 L C 2.756 179.504 176.870 -0.205 0.000 1.094 253 L CA 0.969 55.612 54.840 -0.328 0.000 0.763 253 L CB -0.857 41.123 42.059 -0.132 0.000 0.908 253 L HN 0.389 nan 8.230 nan 0.000 0.437 254 A N -0.332 122.417 122.820 -0.118 0.000 2.014 254 A HA 0.000 4.333 4.320 0.021 0.000 0.218 254 A C 1.879 179.432 177.584 -0.051 0.000 1.163 254 A CA 0.993 52.982 52.037 -0.080 0.000 0.652 254 A CB -0.229 18.730 19.000 -0.067 0.000 0.808 254 A HN 0.407 nan 8.150 nan 0.000 0.449 255 L N 0.197 121.385 121.223 -0.059 0.000 2.965 255 L HA 0.293 4.646 4.340 0.021 0.000 0.254 255 L C -0.520 176.308 176.870 -0.070 0.000 1.220 255 L CA -0.489 54.344 54.840 -0.012 0.000 1.023 255 L CB 0.026 42.110 42.059 0.041 0.000 1.355 255 L HN 0.211 nan 8.230 nan 0.000 0.545 256 L N 3.110 124.240 121.223 -0.154 0.000 2.578 256 L HA 0.032 4.384 4.340 0.021 0.000 0.279 256 L C -1.594 175.224 176.870 -0.086 0.000 1.227 256 L CA -1.254 53.484 54.840 -0.170 0.000 0.900 256 L CB -0.187 41.744 42.059 -0.213 0.000 1.144 256 L HN -0.057 nan 8.230 nan 0.000 0.496 257 P HA 0.091 nan 4.420 nan 0.000 0.267 257 P C -2.477 174.795 177.300 -0.047 0.000 1.200 257 P CA -1.173 61.904 63.100 -0.039 0.000 0.772 257 P CB -0.343 31.346 31.700 -0.019 0.000 0.855 258 P HA 0.039 nan 4.420 nan 0.000 0.264 258 P C 0.829 178.105 177.300 -0.041 0.000 1.179 258 P CA 1.940 65.009 63.100 -0.051 0.000 0.763 258 P CB -0.571 31.099 31.700 -0.051 0.000 0.806 259 D N -0.860 119.513 120.400 -0.044 0.000 2.946 259 D HA -0.213 4.439 4.640 0.021 0.000 0.202 259 D C 0.551 176.829 176.300 -0.037 0.000 1.068 259 D CA 0.966 54.943 54.000 -0.039 0.000 1.011 259 D CB -1.996 nan 40.800 nan 0.000 1.105 259 D HN 0.776 nan 8.370 nan 0.000 0.425 260 A N -1.030 121.767 122.820 -0.038 0.000 2.565 260 A HA 0.527 4.859 4.320 0.021 0.000 0.237 260 A C 1.747 179.309 177.584 -0.037 0.000 1.053 260 A CA 1.960 53.979 52.037 -0.031 0.000 0.755 260 A CB -0.039 18.940 19.000 -0.036 0.000 0.980 260 A HN 1.768 nan 8.150 nan 0.000 0.506 261 E N 1.416 121.603 120.200 -0.022 0.000 2.318 261 E HA 0.382 4.744 4.350 0.021 0.000 0.193 261 E C 0.999 177.594 176.600 -0.009 0.000 0.998 261 E CA 1.276 57.661 56.400 -0.025 0.000 0.859 261 E CB -0.081 29.614 29.700 -0.008 0.000 0.812 261 E HN 1.869 nan 8.360 nan 0.000 0.492 262 G N -0.342 108.464 108.800 0.011 0.000 2.606 262 G HA2 0.524 4.497 3.960 0.021 0.000 0.300 262 G HA3 0.524 4.497 3.960 0.021 0.000 0.300 262 G C -2.893 172.026 174.900 0.031 0.000 1.360 262 G CA -0.204 44.922 45.100 0.044 0.000 0.783 262 G HN 0.101 nan 8.290 nan 0.000 0.484 263 P HA 0.333 nan 4.420 nan 0.000 0.272 263 P C -1.314 176.054 177.300 0.113 0.000 1.223 263 P CA 0.222 63.367 63.100 0.075 0.000 0.784 263 P CB 1.187 32.930 31.700 0.072 0.000 0.923 264 H N -0.380 118.691 119.070 0.001 0.000 2.877 264 H HA 0.457 5.025 4.556 0.020 0.000 0.347 264 H C 0.789 176.121 175.328 0.006 0.000 1.042 264 H CA 0.534 56.579 56.048 -0.004 0.000 1.276 264 H CB 0.965 30.725 29.762 -0.004 0.000 1.681 264 H HN 0.714 nan 8.280 nan 0.000 0.521 265 G N 3.553 112.120 108.800 -0.389 0.000 2.179 265 G HA2 -0.231 3.742 3.960 0.021 0.000 0.257 265 G HA3 -0.231 3.742 3.960 0.021 0.000 0.257 265 G C -0.163 174.665 174.900 -0.121 0.000 1.010 265 G CA 0.250 45.172 45.100 -0.296 0.000 0.736 265 G HN 0.619 nan 8.290 nan 0.000 0.513 266 Q N -1.272 118.493 119.800 -0.058 0.000 2.204 266 Q HA 0.693 5.045 4.340 0.021 0.000 0.254 266 Q C -0.478 175.549 176.000 0.045 0.000 0.981 266 Q CA -1.080 54.734 55.803 0.017 0.000 0.897 266 Q CB 1.426 30.193 28.738 0.048 0.000 1.273 266 Q HN 0.370 nan 8.270 nan 0.000 0.464 267 F N 1.117 121.037 119.950 -0.050 0.000 2.388 267 F HA 0.435 4.976 4.527 0.025 0.000 0.358 267 F C -0.999 174.816 175.800 0.026 0.000 1.122 267 F CA -0.712 57.264 58.000 -0.041 0.000 1.056 267 F CB 0.787 39.762 39.000 -0.041 0.000 1.155 267 F HN 0.121 nan 8.300 nan 0.000 0.461 268 V N 5.223 124.835 119.914 -0.503 0.000 2.448 268 V HA 0.539 4.672 4.120 0.021 0.000 0.295 268 V C -0.483 175.363 176.094 -0.414 0.000 1.025 268 V CA -0.600 61.528 62.300 -0.287 0.000 0.859 268 V CB 1.477 33.258 31.823 -0.070 0.000 0.988 268 V HN 0.788 nan 8.190 nan 0.000 0.431 269 S N 3.064 118.623 115.700 -0.234 0.000 2.536 269 S HA 0.604 5.086 4.470 0.021 0.000 0.287 269 S C 0.385 174.938 174.600 -0.078 0.000 1.101 269 S CA 0.489 58.591 58.200 -0.163 0.000 0.950 269 S CB 1.654 64.805 63.200 -0.082 0.000 1.056 269 S HN 1.685 nan 8.310 nan 0.000 0.481 270 E N 1.949 122.112 120.200 -0.062 0.000 2.328 270 E HA -0.268 4.095 4.350 0.021 0.000 0.233 270 E C 0.393 176.921 176.600 -0.121 0.000 1.219 270 E CA 1.777 58.138 56.400 -0.064 0.000 0.717 270 E CB -2.816 26.864 29.700 -0.032 0.000 1.210 270 E HN 0.937 nan 8.360 nan 0.000 0.381 271 K N -4.635 115.665 120.400 -0.166 0.000 3.274 271 K HA -0.218 4.114 4.320 0.021 0.000 0.300 271 K C 0.673 177.157 176.600 -0.194 0.000 1.230 271 K CA 1.655 57.737 56.287 -0.342 0.000 0.884 271 K CB -2.387 29.689 32.500 -0.706 0.000 1.242 271 K HN 1.770 nan 8.250 nan 0.000 0.467 272 R N 0.670 121.122 120.500 -0.081 0.000 2.670 272 R HA 0.584 4.937 4.340 0.021 0.000 0.289 272 R C -0.298 176.011 176.300 0.015 0.000 0.965 272 R CA -0.403 55.684 56.100 -0.023 0.000 0.899 272 R CB 1.098 31.387 30.300 -0.018 0.000 1.173 272 R HN 0.050 nan 8.270 nan 0.000 0.456 273 V N 3.692 123.635 119.914 0.049 0.000 2.479 273 V HA 0.162 4.294 4.120 0.021 0.000 0.281 273 V C 0.275 176.436 176.094 0.113 0.000 1.031 273 V CA -0.288 62.060 62.300 0.079 0.000 1.038 273 V CB 1.015 32.890 31.823 0.087 0.000 0.981 273 V HN 0.839 nan 8.190 nan 0.000 0.478 274 E N 3.247 123.558 120.200 0.185 0.000 2.231 274 E HA 0.446 4.808 4.350 0.021 0.000 0.277 274 E C 0.325 177.087 176.600 0.269 0.000 0.999 274 E CA -0.288 56.271 56.400 0.264 0.000 0.827 274 E CB 1.396 31.388 29.700 0.487 0.000 1.101 274 E HN 0.780 nan 8.360 nan 0.000 0.393 275 Q N 3.564 123.483 119.800 0.199 0.000 2.313 275 Q HA 0.070 4.423 4.340 0.021 0.000 0.266 275 Q C -0.578 175.556 176.000 0.222 0.000 0.989 275 Q CA 0.011 55.918 55.803 0.173 0.000 0.890 275 Q CB 0.887 nan 28.738 nan 0.000 1.200 275 Q HN 0.638 nan 8.270 nan 0.000 0.396 276 W N 0.000 121.306 121.300 0.011 0.000 2.388 276 W HA 0.000 4.673 4.660 0.021 0.000 0.303 276 W CA 0.000 57.319 57.345 -0.043 0.000 1.226 276 W CB 0.000 29.436 29.460 -0.040 0.000 1.126 276 W HN 0.000 nan 8.180 nan 0.000 0.535