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 3ey4_1_B DATA FIRST_RESID 27 DATA SEQUENCE FRPEMLQGKK VIVTGASKGI GREMAYHLAK MGAHVVVTAR SKETLQKVVS DATA SEQUENCE HCLELGAASA HYIAGTMEDM TFAEQFVAQA GKLMGGLDML ILNHITNTSL DATA SEQUENCE NLFHDDIHHV RKSMEVNFLS YVVLTVAALP MLKQSNGSIV VVSSLAGKVA DATA SEQUENCE YPMVAAYSAS KFALDGFFSS IRKEYSVSRV NVSITLCVLG LIDTETAMKA DATA SEQUENCE VSGIVHMQAA PKEECALEII KGGALRQEEV YYDSSLWTTL LIRNPSRKIL DATA SEQUENCE EFLYS 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 27 F HA 0.000 nan 4.527 nan 0.000 0.279 27 F C 0.000 175.813 175.800 0.022 0.000 0.967 27 F CA 0.000 58.014 58.000 0.023 0.000 1.383 27 F CB 0.000 39.016 39.000 0.026 0.000 1.145 28 R N 6.164 126.200 120.500 -0.774 0.000 2.534 28 R HA 0.452 4.792 4.340 -0.000 0.000 0.301 28 R C -2.450 173.315 176.300 -0.890 0.000 0.961 28 R CA -1.936 53.739 56.100 -0.708 0.000 0.871 28 R CB 1.780 31.904 30.300 -0.295 0.000 1.170 28 R HN 0.280 nan 8.270 nan 0.000 0.446 29 P HA -0.140 nan 4.420 nan 0.000 0.231 29 P C 0.400 177.612 177.300 -0.148 0.000 1.158 29 P CA 0.903 63.798 63.100 -0.342 0.000 0.763 29 P CB 0.240 31.847 31.700 -0.155 0.000 0.805 30 E N -1.140 118.962 120.200 -0.162 0.000 2.416 30 E HA 0.036 4.386 4.350 -0.000 0.000 0.189 30 E C 1.270 177.844 176.600 -0.044 0.000 1.091 30 E CA 0.178 56.532 56.400 -0.076 0.000 0.889 30 E CB -0.392 29.265 29.700 -0.073 0.000 1.015 30 E HN 0.221 nan 8.360 nan 0.000 0.479 31 M N -0.854 118.724 119.600 -0.038 0.000 2.718 31 M HA 0.019 4.499 4.480 -0.000 0.000 0.259 31 M C 1.464 177.803 176.300 0.065 0.000 1.240 31 M CA 0.092 55.406 55.300 0.023 0.000 1.210 31 M CB 0.162 32.800 32.600 0.064 0.000 1.281 31 M HN 0.170 nan 8.290 nan 0.000 0.515 32 L N 0.851 122.131 121.223 0.095 0.000 2.093 32 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 32 L C 1.384 178.310 176.870 0.092 0.000 1.085 32 L CA 1.257 56.165 54.840 0.114 0.000 0.755 32 L CB -1.146 41.007 42.059 0.156 0.000 0.904 32 L HN 0.441 nan 8.230 nan 0.000 0.435 33 Q N 0.265 120.105 119.800 0.067 0.000 2.308 33 Q HA 0.060 4.400 4.340 -0.000 0.000 0.313 33 Q C 0.929 176.983 176.000 0.091 0.000 1.075 33 Q CA 0.954 56.795 55.803 0.063 0.000 0.995 33 Q CB 0.176 28.936 28.738 0.035 0.000 1.107 33 Q HN 0.555 nan 8.270 nan 0.000 0.380 34 G N 3.229 112.114 108.800 0.143 0.000 2.160 34 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.251 34 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.251 34 G C -0.344 174.677 174.900 0.203 0.000 1.008 34 G CA 0.162 45.404 45.100 0.237 0.000 0.724 34 G HN 0.469 nan 8.290 nan 0.000 0.514 35 K N 0.392 120.903 120.400 0.185 0.000 2.138 35 K HA 0.413 4.733 4.320 -0.000 0.000 0.263 35 K C 0.369 177.053 176.600 0.141 0.000 0.965 35 K CA -0.727 55.629 56.287 0.115 0.000 0.868 35 K CB 1.256 33.811 32.500 0.091 0.000 1.083 35 K HN 0.203 nan 8.250 nan 0.000 0.443 36 K N 2.318 122.755 120.400 0.061 0.000 2.273 36 K HA 0.276 4.596 4.320 -0.000 0.000 0.287 36 K C -0.168 176.465 176.600 0.055 0.000 1.089 36 K CA -0.543 55.779 56.287 0.059 0.000 0.909 36 K CB 0.269 32.752 32.500 -0.027 0.000 1.123 36 K HN 0.160 nan 8.250 nan 0.000 0.473 37 V N 4.803 124.767 119.914 0.082 0.000 2.540 37 V HA 0.459 4.579 4.120 -0.000 0.000 0.302 37 V C 0.359 176.490 176.094 0.062 0.000 1.035 37 V CA -0.967 61.369 62.300 0.059 0.000 0.873 37 V CB 1.759 33.620 31.823 0.063 0.000 0.992 37 V HN 0.586 nan 8.190 nan 0.000 0.428 38 I N 3.559 124.160 120.570 0.050 0.000 2.566 38 I HA 0.579 4.749 4.170 -0.000 0.000 0.303 38 I C -0.665 175.505 176.117 0.089 0.000 0.983 38 I CA -0.777 60.577 61.300 0.090 0.000 1.235 38 I CB 2.079 40.140 38.000 0.101 0.000 1.386 38 I HN 0.316 nan 8.210 nan 0.000 0.494 39 V N 2.883 122.873 119.914 0.126 0.000 2.629 39 V HA 0.108 4.228 4.120 -0.000 0.000 0.263 39 V C 0.171 176.310 176.094 0.075 0.000 0.959 39 V CA -0.795 61.544 62.300 0.066 0.000 0.869 39 V CB 1.012 32.853 31.823 0.030 0.000 1.060 39 V HN 0.927 nan 8.190 nan 0.000 0.474 40 T N 0.064 114.658 114.554 0.068 0.000 2.795 40 T HA 0.422 4.772 4.350 -0.000 0.000 0.314 40 T C 1.332 176.084 174.700 0.086 0.000 1.069 40 T CA 0.734 62.869 62.100 0.058 0.000 1.071 40 T CB 1.092 70.092 68.868 0.220 0.000 0.988 40 T HN 2.132 nan 8.240 nan 0.000 0.543 41 G N 0.461 109.312 108.800 0.085 0.000 2.341 41 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.292 41 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.292 41 G C 0.598 175.514 174.900 0.026 0.000 1.021 41 G CA 0.151 45.309 45.100 0.096 0.000 0.905 41 G HN 1.638 nan 8.290 nan 0.000 0.508 42 A N -0.234 122.587 122.820 0.001 0.000 2.415 42 A HA 0.590 4.910 4.320 -0.000 0.000 0.248 42 A C 2.149 179.692 177.584 -0.068 0.000 1.299 42 A CA 1.380 53.392 52.037 -0.042 0.000 0.899 42 A CB -0.226 18.755 19.000 -0.031 0.000 0.997 42 A HN 1.494 nan 8.150 nan 0.000 0.506 43 S N -0.304 115.369 115.700 -0.045 0.000 2.406 43 S HA 0.140 4.610 4.470 -0.000 0.000 0.224 43 S C 0.830 175.395 174.600 -0.059 0.000 1.030 43 S CA 0.515 58.683 58.200 -0.053 0.000 0.958 43 S CB 0.069 63.247 63.200 -0.038 0.000 0.811 43 S HN 0.486 nan 8.310 nan 0.000 0.489 44 K N -0.654 119.716 120.400 -0.049 0.000 2.466 44 K HA 0.587 4.907 4.320 -0.000 0.000 0.277 44 K C 0.208 176.783 176.600 -0.042 0.000 1.039 44 K CA -0.593 55.669 56.287 -0.042 0.000 0.904 44 K CB 1.255 33.744 32.500 -0.019 0.000 1.506 44 K HN 0.318 nan 8.250 nan 0.000 0.441 45 G N 0.788 109.569 108.800 -0.031 0.000 2.598 45 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 45 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 45 G C 0.615 175.486 174.900 -0.049 0.000 1.302 45 G CA -0.104 44.980 45.100 -0.027 0.000 0.903 45 G HN 0.436 nan 8.290 nan 0.000 0.575 46 I N 2.038 122.583 120.570 -0.042 0.000 2.361 46 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 46 I C 3.074 179.132 176.117 -0.097 0.000 1.133 46 I CA 2.504 63.762 61.300 -0.069 0.000 1.413 46 I CB -1.918 36.050 38.000 -0.053 0.000 1.073 46 I HN 0.767 nan 8.210 nan 0.000 0.424 47 G N 0.598 109.355 108.800 -0.072 0.000 2.418 47 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 47 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 47 G C 1.911 176.728 174.900 -0.138 0.000 1.158 47 G CA 0.804 45.858 45.100 -0.077 0.000 0.771 47 G HN 0.309 nan 8.290 nan 0.000 0.545 48 R N 0.356 120.752 120.500 -0.175 0.000 2.070 48 R HA -0.092 4.248 4.340 -0.000 0.000 0.233 48 R C 2.570 178.578 176.300 -0.485 0.000 1.137 48 R CA 1.687 57.588 56.100 -0.332 0.000 0.945 48 R CB -0.222 29.907 30.300 -0.285 0.000 0.845 48 R HN 0.269 nan 8.270 nan 0.000 0.430 49 E N 0.678 120.707 120.200 -0.285 0.000 2.070 49 E HA -0.268 4.082 4.350 -0.000 0.000 0.197 49 E C 2.075 178.573 176.600 -0.171 0.000 1.004 49 E CA 1.638 57.946 56.400 -0.153 0.000 0.805 49 E CB -0.406 29.246 29.700 -0.080 0.000 0.744 49 E HN 0.503 nan 8.360 nan 0.000 0.451 50 M N 0.492 119.951 119.600 -0.234 0.000 2.144 50 M HA -0.193 4.287 4.480 -0.000 0.000 0.260 50 M C 2.429 178.682 176.300 -0.078 0.000 1.067 50 M CA 1.683 56.857 55.300 -0.209 0.000 1.095 50 M CB -0.454 32.049 32.600 -0.161 0.000 1.365 50 M HN 0.122 nan 8.290 nan 0.000 0.406 51 A N -0.168 122.574 122.820 -0.131 0.000 1.883 51 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 51 A C 1.792 179.409 177.584 0.054 0.000 1.186 51 A CA 1.571 53.556 52.037 -0.086 0.000 0.624 51 A CB -1.025 17.847 19.000 -0.212 0.000 0.822 51 A HN 0.438 nan 8.150 nan 0.000 0.444 52 Y N -0.024 120.322 120.300 0.076 0.000 2.145 52 Y HA -0.211 4.339 4.550 -0.000 0.000 0.286 52 Y C 2.554 178.544 175.900 0.149 0.000 1.145 52 Y CA 1.404 59.560 58.100 0.093 0.000 1.148 52 Y CB -1.403 37.093 38.460 0.060 0.000 0.981 52 Y HN 0.499 nan 8.280 nan 0.000 0.507 53 H N -0.506 118.658 119.070 0.157 0.000 2.290 53 H HA -0.154 4.402 4.556 -0.000 0.000 0.298 53 H C 2.355 177.738 175.328 0.091 0.000 1.087 53 H CA 1.747 57.855 56.048 0.101 0.000 1.291 53 H CB -0.958 28.841 29.762 0.062 0.000 1.369 53 H HN 0.208 nan 8.280 nan 0.000 0.492 54 L N -0.292 121.061 121.223 0.217 0.000 2.263 54 L HA -0.237 4.103 4.340 -0.000 0.000 0.216 54 L C 2.477 179.417 176.870 0.118 0.000 1.111 54 L CA 0.915 55.840 54.840 0.142 0.000 0.773 54 L CB -0.462 41.658 42.059 0.102 0.000 0.906 54 L HN 0.359 nan 8.230 nan 0.000 0.439 55 A N 0.115 123.016 122.820 0.136 0.000 1.862 55 A HA -0.105 4.215 4.320 -0.000 0.000 0.211 55 A C 2.256 179.884 177.584 0.073 0.000 1.220 55 A CA 0.826 52.926 52.037 0.105 0.000 0.616 55 A CB -0.220 18.877 19.000 0.160 0.000 0.878 55 A HN 0.230 nan 8.150 nan 0.000 0.453 56 K N -0.396 120.050 120.400 0.076 0.000 2.211 56 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 56 K C 1.426 178.042 176.600 0.026 0.000 1.047 56 K CA 1.529 57.832 56.287 0.027 0.000 0.935 56 K CB -0.294 32.196 32.500 -0.017 0.000 0.728 56 K HN 0.471 nan 8.250 nan 0.000 0.452 57 M N 0.207 119.840 119.600 0.055 0.000 2.633 57 M HA 0.085 4.565 4.480 -0.000 0.000 0.226 57 M C 0.347 176.674 176.300 0.045 0.000 1.137 57 M CA 0.181 55.516 55.300 0.059 0.000 1.020 57 M CB 0.342 33.006 32.600 0.108 0.000 1.675 57 M HN 0.304 nan 8.290 nan 0.000 0.500 58 G N 1.925 110.742 108.800 0.029 0.000 2.372 58 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.297 58 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.297 58 G C -0.107 174.798 174.900 0.009 0.000 1.005 58 G CA 0.253 45.355 45.100 0.004 0.000 1.173 58 G HN 0.666 nan 8.290 nan 0.000 0.511 59 A N 0.654 123.484 122.820 0.017 0.000 2.347 59 A HA 0.874 5.194 4.320 -0.000 0.000 0.301 59 A C 0.006 177.580 177.584 -0.016 0.000 1.163 59 A CA -0.785 51.288 52.037 0.060 0.000 0.860 59 A CB 0.927 19.989 19.000 0.103 0.000 1.367 59 A HN 0.516 nan 8.150 nan 0.000 0.461 60 H N -0.252 118.852 119.070 0.058 0.000 2.552 60 H HA 0.466 5.022 4.556 -0.000 0.000 0.311 60 H C -1.069 174.302 175.328 0.072 0.000 1.071 60 H CA -0.001 56.087 56.048 0.066 0.000 1.307 60 H CB 1.463 31.258 29.762 0.055 0.000 1.416 60 H HN 0.334 nan 8.280 nan 0.000 0.464 61 V N 4.701 124.707 119.914 0.153 0.000 2.769 61 V HA 0.340 4.460 4.120 -0.000 0.000 0.312 61 V C -0.800 175.395 176.094 0.168 0.000 1.061 61 V CA -0.591 61.791 62.300 0.136 0.000 0.931 61 V CB 2.226 34.111 31.823 0.103 0.000 1.010 61 V HN 0.491 nan 8.190 nan 0.000 0.433 62 V N 6.892 126.899 119.914 0.154 0.000 2.439 62 V HA 0.346 4.466 4.120 -0.000 0.000 0.277 62 V C -0.244 175.987 176.094 0.228 0.000 1.008 62 V CA -0.426 61.982 62.300 0.181 0.000 0.846 62 V CB 1.777 33.639 31.823 0.065 0.000 1.031 62 V HN 0.845 nan 8.190 nan 0.000 0.441 63 V N 2.216 122.274 119.914 0.240 0.000 2.743 63 V HA 0.922 5.042 4.120 -0.000 0.000 0.301 63 V C -0.008 176.264 176.094 0.296 0.000 1.057 63 V CA 0.072 62.504 62.300 0.221 0.000 1.006 63 V CB 1.691 33.587 31.823 0.123 0.000 1.024 63 V HN 0.729 nan 8.190 nan 0.000 0.473 64 T N 1.386 116.052 114.554 0.187 0.000 2.716 64 T HA 0.946 5.296 4.350 -0.000 0.000 0.286 64 T C -0.323 174.380 174.700 0.004 0.000 1.052 64 T CA 0.396 62.553 62.100 0.095 0.000 1.024 64 T CB 1.642 70.333 68.868 -0.296 0.000 1.349 64 T HN 2.461 nan 8.240 nan 0.000 0.525 65 A N 0.484 123.289 122.820 -0.024 0.000 3.416 65 A HA 0.420 4.740 4.320 -0.000 0.000 0.251 65 A C 0.177 177.742 177.584 -0.032 0.000 0.996 65 A CA 0.042 52.053 52.037 -0.043 0.000 0.543 65 A CB -0.482 18.508 19.000 -0.016 0.000 1.711 65 A HN 0.738 nan 8.150 nan 0.000 0.848 66 R N -0.171 120.306 120.500 -0.038 0.000 2.140 66 R HA 0.268 4.608 4.340 -0.000 0.000 0.200 66 R C 0.198 176.479 176.300 -0.032 0.000 1.069 66 R CA 0.831 56.899 56.100 -0.053 0.000 1.088 66 R CB 0.016 30.281 30.300 -0.057 0.000 1.012 66 R HN 0.534 nan 8.270 nan 0.000 0.500 67 S N 2.665 118.346 115.700 -0.031 0.000 2.670 67 S HA 0.052 4.522 4.470 -0.000 0.000 0.328 67 S C 0.637 175.200 174.600 -0.061 0.000 1.179 67 S CA 0.113 58.290 58.200 -0.038 0.000 1.194 67 S CB 0.609 63.786 63.200 -0.038 0.000 1.359 67 S HN 0.189 nan 8.310 nan 0.000 0.555 68 K N 2.640 123.018 120.400 -0.037 0.000 2.034 68 K HA -0.258 4.062 4.320 -0.000 0.000 0.214 68 K C 1.750 178.224 176.600 -0.211 0.000 1.051 68 K CA 2.004 58.252 56.287 -0.065 0.000 0.931 68 K CB -0.122 32.412 32.500 0.057 0.000 0.715 68 K HN 0.486 nan 8.250 nan 0.000 0.446 69 E N -0.277 119.858 120.200 -0.109 0.000 2.086 69 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 69 E C 2.001 178.521 176.600 -0.133 0.000 1.012 69 E CA 2.192 58.532 56.400 -0.100 0.000 0.812 69 E CB -0.587 29.084 29.700 -0.049 0.000 0.743 69 E HN 0.321 nan 8.360 nan 0.000 0.453 70 T N 0.938 115.422 114.554 -0.118 0.000 2.777 70 T HA -0.036 4.314 4.350 -0.000 0.000 0.266 70 T C 1.891 176.498 174.700 -0.156 0.000 1.040 70 T CA 0.821 62.862 62.100 -0.099 0.000 1.141 70 T CB -0.247 68.583 68.868 -0.064 0.000 0.868 70 T HN 0.053 nan 8.240 nan 0.000 0.444 71 L N 0.705 121.770 121.223 -0.264 0.000 2.191 71 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 71 L C 2.842 179.393 176.870 -0.532 0.000 1.103 71 L CA 1.218 55.840 54.840 -0.363 0.000 0.769 71 L CB -0.587 41.214 42.059 -0.431 0.000 0.908 71 L HN 0.348 nan 8.230 nan 0.000 0.438 72 Q N 0.127 119.566 119.800 -0.602 0.000 1.990 72 Q HA -0.209 4.131 4.340 -0.000 0.000 0.200 72 Q C 2.234 178.176 176.000 -0.096 0.000 0.980 72 Q CA 1.519 57.110 55.803 -0.353 0.000 0.832 72 Q CB -0.033 28.580 28.738 -0.208 0.000 0.897 72 Q HN 0.395 nan 8.270 nan 0.000 0.427 73 K N 0.154 120.517 120.400 -0.060 0.000 2.113 73 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 73 K C 2.207 178.885 176.600 0.130 0.000 1.047 73 K CA 1.728 58.039 56.287 0.039 0.000 0.928 73 K CB -0.338 32.187 32.500 0.042 0.000 0.716 73 K HN 0.248 nan 8.250 nan 0.000 0.446 74 V N -2.050 117.922 119.914 0.096 0.000 2.488 74 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 74 V C 2.034 178.259 176.094 0.218 0.000 1.046 74 V CA 1.046 63.461 62.300 0.191 0.000 1.053 74 V CB -0.484 31.342 31.823 0.005 0.000 0.679 74 V HN -0.010 nan 8.190 nan 0.000 0.458 75 V N 0.842 120.831 119.914 0.126 0.000 2.252 75 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 75 V C 2.949 179.116 176.094 0.121 0.000 1.056 75 V CA 2.779 65.158 62.300 0.132 0.000 1.022 75 V CB -0.938 30.984 31.823 0.164 0.000 0.641 75 V HN 0.697 nan 8.190 nan 0.000 0.445 76 S N -1.571 114.194 115.700 0.108 0.000 2.348 76 S HA -0.259 4.211 4.470 -0.000 0.000 0.221 76 S C 2.143 176.802 174.600 0.099 0.000 1.033 76 S CA 1.515 59.757 58.200 0.071 0.000 1.010 76 S CB -0.510 62.715 63.200 0.041 0.000 0.891 76 S HN 0.735 nan 8.310 nan 0.000 0.442 77 H N 0.410 119.517 119.070 0.062 0.000 2.394 77 H HA -0.121 4.435 4.556 -0.000 0.000 0.297 77 H C 2.310 177.668 175.328 0.050 0.000 1.113 77 H CA 1.779 57.844 56.048 0.029 0.000 1.277 77 H CB -0.792 29.009 29.762 0.064 0.000 1.370 77 H HN 0.472 nan 8.280 nan 0.000 0.506 78 C N 0.020 119.515 119.300 0.325 0.000 2.457 78 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 78 C C 2.338 177.396 174.990 0.115 0.000 1.309 78 C CA 0.061 59.229 59.018 0.250 0.000 1.735 78 C CB -0.959 26.912 27.740 0.218 0.000 1.992 78 C HN 0.361 nan 8.230 nan 0.000 0.493 79 L N 2.379 123.646 121.223 0.073 0.000 2.930 79 L HA 0.107 4.447 4.340 -0.000 0.000 0.250 79 L C 1.297 178.167 176.870 -0.000 0.000 1.320 79 L CA 1.150 55.997 54.840 0.012 0.000 1.163 79 L CB -1.491 40.561 42.059 -0.011 0.000 1.542 79 L HN 0.631 nan 8.230 nan 0.000 0.428 80 E N -2.768 117.437 120.200 0.007 0.000 2.318 80 E HA -0.020 4.330 4.350 -0.000 0.000 0.180 80 E C 0.836 177.425 176.600 -0.017 0.000 0.931 80 E CA 0.007 56.391 56.400 -0.025 0.000 1.396 80 E CB -0.839 28.819 29.700 -0.071 0.000 2.229 80 E HN 0.381 nan 8.360 nan 0.000 0.855 81 L N 0.783 122.021 121.223 0.026 0.000 2.446 81 L HA 0.341 4.681 4.340 -0.000 0.000 0.219 81 L C 1.478 178.357 176.870 0.015 0.000 1.116 81 L CA 1.359 56.216 54.840 0.028 0.000 0.844 81 L CB 0.419 42.520 42.059 0.071 0.000 0.970 81 L HN 0.546 nan 8.230 nan 0.000 0.457 82 G N -0.912 107.895 108.800 0.011 0.000 2.370 82 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.174 82 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.174 82 G C 0.390 175.280 174.900 -0.016 0.000 1.002 82 G CA -0.212 44.886 45.100 -0.004 0.000 0.730 82 G HN 0.330 nan 8.290 nan 0.000 0.497 83 A N 0.671 123.487 122.820 -0.006 0.000 2.565 83 A HA 0.606 4.926 4.320 -0.000 0.000 0.237 83 A C 1.645 179.152 177.584 -0.129 0.000 1.053 83 A CA 1.399 53.410 52.037 -0.043 0.000 0.755 83 A CB 0.507 19.505 19.000 -0.004 0.000 0.980 83 A HN 1.755 nan 8.150 nan 0.000 0.506 84 A N 1.698 124.350 122.820 -0.280 0.000 2.238 84 A HA 0.473 4.793 4.320 -0.000 0.000 0.208 84 A C 0.856 178.118 177.584 -0.537 0.000 1.177 84 A CA 1.030 52.795 52.037 -0.452 0.000 0.804 84 A CB -0.436 18.160 19.000 -0.672 0.000 0.823 84 A HN 2.103 nan 8.150 nan 0.000 0.482 85 S N -2.195 113.306 115.700 -0.332 0.000 2.709 85 S HA 0.506 4.976 4.470 -0.000 0.000 0.305 85 S C -1.411 173.182 174.600 -0.012 0.000 0.974 85 S CA 0.176 58.337 58.200 -0.065 0.000 0.837 85 S CB 0.181 63.527 63.200 0.243 0.000 1.032 85 S HN 1.677 nan 8.310 nan 0.000 0.461 86 A N 3.566 126.314 122.820 -0.120 0.000 2.456 86 A HA 0.820 5.140 4.320 -0.000 0.000 0.288 86 A C -1.313 176.062 177.584 -0.348 0.000 1.042 86 A CA -0.490 51.496 52.037 -0.084 0.000 0.738 86 A CB 0.909 19.895 19.000 -0.023 0.000 1.266 86 A HN 0.948 nan 8.150 nan 0.000 0.407 87 H N -0.237 118.904 119.070 0.118 0.000 2.946 87 H HA 0.736 5.292 4.556 -0.000 0.000 0.365 87 H C -0.928 174.520 175.328 0.201 0.000 1.197 87 H CA -0.403 55.716 56.048 0.118 0.000 1.131 87 H CB 1.686 31.466 29.762 0.031 0.000 1.849 87 H HN 0.829 nan 8.280 nan 0.000 0.555 88 Y N -1.009 119.425 120.300 0.225 0.000 2.605 88 Y HA 0.799 5.349 4.550 -0.000 0.000 0.343 88 Y C -1.574 174.466 175.900 0.233 0.000 1.036 88 Y CA -1.382 56.839 58.100 0.202 0.000 1.065 88 Y CB 1.554 40.095 38.460 0.135 0.000 1.288 88 Y HN 0.488 nan 8.280 nan 0.000 0.481 89 I N 2.632 123.434 120.570 0.387 0.000 2.586 89 I HA 0.492 4.662 4.170 -0.000 0.000 0.281 89 I C -0.495 175.882 176.117 0.434 0.000 1.145 89 I CA -0.972 60.535 61.300 0.345 0.000 1.073 89 I CB 1.490 39.800 38.000 0.517 0.000 1.238 89 I HN 0.993 nan 8.210 nan 0.000 0.461 90 A N 4.215 127.244 122.820 0.347 0.000 2.346 90 A HA 0.899 5.219 4.320 -0.000 0.000 0.252 90 A C 0.483 178.011 177.584 -0.094 0.000 1.089 90 A CA 0.427 52.564 52.037 0.165 0.000 0.797 90 A CB 0.631 19.713 19.000 0.137 0.000 1.047 90 A HN 1.079 nan 8.150 nan 0.000 0.494 91 G N -1.176 107.420 108.800 -0.339 0.000 2.318 91 G HA2 0.455 4.415 3.960 -0.000 0.000 0.302 91 G HA3 0.455 4.415 3.960 -0.000 0.000 0.302 91 G C -0.561 174.001 174.900 -0.564 0.000 1.633 91 G CA -0.029 44.431 45.100 -1.065 0.000 0.965 91 G HN 1.210 nan 8.290 nan 0.000 0.698 92 T N 1.785 116.065 114.554 -0.456 0.000 2.817 92 T HA 0.429 4.779 4.350 -0.000 0.000 0.293 92 T C 1.652 176.390 174.700 0.064 0.000 0.964 92 T CA -0.471 61.550 62.100 -0.132 0.000 1.085 92 T CB 0.469 69.282 68.868 -0.093 0.000 0.921 92 T HN 0.394 nan 8.240 nan 0.000 0.502 93 M N 3.657 123.282 119.600 0.041 0.000 2.682 93 M HA 0.095 4.575 4.480 -0.000 0.000 0.235 93 M C 1.484 177.848 176.300 0.105 0.000 1.114 93 M CA 0.746 56.085 55.300 0.066 0.000 1.053 93 M CB -0.626 31.896 32.600 -0.130 0.000 1.599 93 M HN 0.754 nan 8.290 nan 0.000 0.520 94 E N -0.215 120.034 120.200 0.082 0.000 2.299 94 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 94 E C 0.528 177.173 176.600 0.075 0.000 0.998 94 E CA 0.168 56.613 56.400 0.074 0.000 0.851 94 E CB 0.247 29.980 29.700 0.056 0.000 0.795 94 E HN 0.320 nan 8.360 nan 0.000 0.492 95 D N 0.475 120.933 120.400 0.096 0.000 2.316 95 D HA 0.026 4.666 4.640 -0.000 0.000 0.245 95 D C 0.849 177.235 176.300 0.144 0.000 1.171 95 D CA -0.115 53.952 54.000 0.112 0.000 0.856 95 D CB 1.072 41.944 40.800 0.120 0.000 1.090 95 D HN -0.128 nan 8.370 nan 0.000 0.476 96 M N 2.235 121.892 119.600 0.095 0.000 2.288 96 M HA -0.089 4.391 4.480 -0.000 0.000 0.266 96 M C 2.104 178.447 176.300 0.072 0.000 1.072 96 M CA 0.928 56.270 55.300 0.071 0.000 1.132 96 M CB -1.354 31.270 32.600 0.040 0.000 1.386 96 M HN 0.533 nan 8.290 nan 0.000 0.432 97 T N -1.950 112.659 114.554 0.091 0.000 3.055 97 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 97 T C 1.734 176.506 174.700 0.120 0.000 1.111 97 T CA 0.403 62.552 62.100 0.083 0.000 1.118 97 T CB -0.692 68.224 68.868 0.079 0.000 0.909 97 T HN 0.323 nan 8.240 nan 0.000 0.501 98 F N 2.217 122.186 119.950 0.031 0.000 2.084 98 F HA 0.187 4.714 4.527 -0.000 0.000 0.296 98 F C 2.651 178.497 175.800 0.077 0.000 1.111 98 F CA 1.035 59.060 58.000 0.042 0.000 1.224 98 F CB -0.601 38.404 39.000 0.008 0.000 0.991 98 F HN 0.247 nan 8.300 nan 0.000 0.471 99 A N 0.204 122.869 122.820 -0.257 0.000 1.908 99 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 99 A C 2.223 179.727 177.584 -0.132 0.000 1.181 99 A CA 2.028 53.887 52.037 -0.297 0.000 0.627 99 A CB -1.172 17.780 19.000 -0.080 0.000 0.818 99 A HN 0.628 nan 8.150 nan 0.000 0.445 100 E N -0.421 119.744 120.200 -0.058 0.000 2.058 100 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 100 E C 2.064 178.644 176.600 -0.034 0.000 0.997 100 E CA 1.483 57.869 56.400 -0.022 0.000 0.801 100 E CB -0.145 29.556 29.700 0.003 0.000 0.746 100 E HN 0.783 nan 8.360 nan 0.000 0.450 101 Q N -0.786 118.991 119.800 -0.038 0.000 2.435 101 Q HA -0.084 4.256 4.340 -0.000 0.000 0.207 101 Q C 1.737 177.699 176.000 -0.063 0.000 0.956 101 Q CA 0.302 56.090 55.803 -0.024 0.000 0.917 101 Q CB -0.005 28.761 28.738 0.047 0.000 0.997 101 Q HN 0.288 nan 8.270 nan 0.000 0.497 102 F N 1.170 120.919 119.950 -0.335 0.000 2.163 102 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 102 F C 2.036 177.721 175.800 -0.192 0.000 1.094 102 F CA 1.287 59.068 58.000 -0.366 0.000 1.290 102 F CB -0.237 38.383 39.000 -0.632 0.000 1.017 102 F HN -0.062 nan 8.300 nan 0.000 0.483 103 V N -0.557 119.201 119.914 -0.260 0.000 2.379 103 V HA -0.046 4.074 4.120 -0.000 0.000 0.245 103 V C 2.461 178.401 176.094 -0.256 0.000 1.044 103 V CA 1.421 63.542 62.300 -0.298 0.000 1.036 103 V CB -1.914 29.844 31.823 -0.109 0.000 0.664 103 V HN 0.330 nan 8.190 nan 0.000 0.453 104 A N 0.711 123.428 122.820 -0.172 0.000 1.859 104 A HA -0.314 4.006 4.320 -0.000 0.000 0.217 104 A C 2.229 179.715 177.584 -0.163 0.000 1.198 104 A CA 2.591 54.549 52.037 -0.132 0.000 0.629 104 A CB -0.831 18.118 19.000 -0.085 0.000 0.830 104 A HN 0.712 nan 8.150 nan 0.000 0.446 105 Q N -0.720 118.968 119.800 -0.186 0.000 2.046 105 Q HA -0.000 4.339 4.340 -0.000 0.000 0.200 105 Q C 2.402 178.247 176.000 -0.259 0.000 0.975 105 Q CA 1.329 57.020 55.803 -0.186 0.000 0.836 105 Q CB -0.441 28.214 28.738 -0.139 0.000 0.896 105 Q HN 0.663 nan 8.270 nan 0.000 0.428 106 A N 1.172 123.746 122.820 -0.410 0.000 1.978 106 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 106 A C 2.238 179.658 177.584 -0.272 0.000 1.170 106 A CA 1.759 53.534 52.037 -0.436 0.000 0.636 106 A CB -1.180 17.348 19.000 -0.787 0.000 0.810 106 A HN 0.485 nan 8.150 nan 0.000 0.448 107 G N -0.540 108.117 108.800 -0.240 0.000 2.404 107 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 107 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 107 G C 1.579 176.394 174.900 -0.142 0.000 1.189 107 G CA 1.091 46.093 45.100 -0.163 0.000 0.789 107 G HN 0.463 nan 8.290 nan 0.000 0.533 108 K N 0.306 120.621 120.400 -0.142 0.000 2.097 108 K HA 0.106 4.426 4.320 -0.000 0.000 0.206 108 K C 2.398 178.912 176.600 -0.143 0.000 1.049 108 K CA 0.452 56.666 56.287 -0.123 0.000 0.933 108 K CB -0.546 31.888 32.500 -0.109 0.000 0.717 108 K HN 0.296 nan 8.250 nan 0.000 0.442 109 L N 0.269 121.377 121.223 -0.192 0.000 2.043 109 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 109 L C 1.820 178.581 176.870 -0.183 0.000 1.075 109 L CA 1.390 56.067 54.840 -0.270 0.000 0.752 109 L CB -0.336 41.487 42.059 -0.393 0.000 0.891 109 L HN 0.295 nan 8.230 nan 0.000 0.432 110 M N -1.820 117.705 119.600 -0.125 0.000 2.576 110 M HA 0.438 4.918 4.480 -0.000 0.000 0.322 110 M C 0.948 177.168 176.300 -0.133 0.000 1.184 110 M CA 0.244 55.489 55.300 -0.092 0.000 0.967 110 M CB 0.422 32.997 32.600 -0.042 0.000 1.372 110 M HN 0.060 nan 8.290 nan 0.000 0.509 111 G N 1.173 109.905 108.800 -0.113 0.000 2.390 111 G HA2 0.047 4.007 3.960 -0.000 0.000 0.299 111 G HA3 0.047 4.007 3.960 -0.000 0.000 0.299 111 G C 0.327 175.168 174.900 -0.099 0.000 1.002 111 G CA 0.383 45.423 45.100 -0.100 0.000 0.979 111 G HN 1.328 nan 8.290 nan 0.000 0.513 112 G N -2.064 106.677 108.800 -0.098 0.000 2.340 112 G HA2 0.469 4.429 3.960 -0.000 0.000 0.527 112 G HA3 0.469 4.429 3.960 -0.000 0.000 0.527 112 G C -1.228 173.624 174.900 -0.079 0.000 1.381 112 G CA -0.165 44.885 45.100 -0.083 0.000 1.001 112 G HN 1.623 nan 8.290 nan 0.000 0.626 113 L N 0.130 121.316 121.223 -0.061 0.000 2.381 113 L HA 0.854 5.194 4.340 -0.000 0.000 0.268 113 L C 0.001 176.854 176.870 -0.028 0.000 0.997 113 L CA -0.533 54.279 54.840 -0.047 0.000 0.818 113 L CB 1.970 44.000 42.059 -0.049 0.000 1.310 113 L HN 0.655 nan 8.230 nan 0.000 0.416 114 D N 2.778 123.171 120.400 -0.012 0.000 3.161 114 D HA 0.258 4.898 4.640 -0.000 0.000 0.287 114 D C -0.073 176.232 176.300 0.009 0.000 1.343 114 D CA 0.822 54.823 54.000 0.002 0.000 1.070 114 D CB 0.408 41.218 40.800 0.016 0.000 1.188 114 D HN 0.372 nan 8.370 nan 0.000 0.409 115 M N 1.341 120.950 119.600 0.014 0.000 2.364 115 M HA 0.320 4.800 4.480 -0.000 0.000 0.334 115 M C -1.184 175.118 176.300 0.002 0.000 1.107 115 M CA -0.904 54.401 55.300 0.009 0.000 0.988 115 M CB 2.887 35.495 32.600 0.013 0.000 1.673 115 M HN -0.085 nan 8.290 nan 0.000 0.441 116 L N 5.693 126.911 121.223 -0.009 0.000 2.294 116 L HA 0.559 4.899 4.340 -0.000 0.000 0.283 116 L C -1.312 175.520 176.870 -0.064 0.000 1.015 116 L CA 0.020 54.849 54.840 -0.019 0.000 0.831 116 L CB 0.729 42.782 42.059 -0.010 0.000 1.217 116 L HN 0.605 nan 8.230 nan 0.000 0.420 117 I N 6.928 127.460 120.570 -0.065 0.000 2.412 117 I HA 0.242 4.412 4.170 -0.000 0.000 0.279 117 I C -0.537 175.474 176.117 -0.177 0.000 1.063 117 I CA -0.503 60.728 61.300 -0.114 0.000 1.193 117 I CB 0.792 38.747 38.000 -0.074 0.000 1.370 117 I HN 0.463 nan 8.210 nan 0.000 0.479 118 L N 5.620 126.626 121.223 -0.362 0.000 2.369 118 L HA 0.234 4.574 4.340 -0.000 0.000 0.279 118 L C 0.668 177.290 176.870 -0.412 0.000 1.108 118 L CA 0.232 54.655 54.840 -0.695 0.000 0.852 118 L CB 0.100 41.175 42.059 -1.639 0.000 1.169 118 L HN 0.645 nan 8.230 nan 0.000 0.452 119 N N 0.603 119.208 118.700 -0.158 0.000 2.011 119 N HA -0.035 4.705 4.740 -0.000 0.000 0.228 119 N C 0.155 175.728 175.510 0.106 0.000 1.378 119 N CA -0.435 52.623 53.050 0.013 0.000 0.852 119 N CB 0.429 38.908 38.487 -0.014 0.000 1.111 119 N HN 0.767 nan 8.380 nan 0.000 0.497 120 H N 1.081 120.248 119.070 0.162 0.000 2.683 120 H HA 0.461 5.017 4.556 -0.000 0.000 0.339 120 H C 0.265 175.709 175.328 0.193 0.000 1.081 120 H CA -0.436 55.702 56.048 0.150 0.000 1.432 120 H CB 0.565 30.388 29.762 0.102 0.000 1.462 120 H HN 0.225 nan 8.280 nan 0.000 0.557 121 I N -0.145 120.542 120.570 0.195 0.000 2.785 121 I HA 0.441 4.611 4.170 -0.000 0.000 0.302 121 I C -0.124 176.100 176.117 0.178 0.000 1.069 121 I CA -1.248 60.142 61.300 0.150 0.000 1.045 121 I CB 2.368 40.470 38.000 0.169 0.000 1.236 121 I HN 0.646 nan 8.210 nan 0.000 0.429 122 T N 2.824 117.475 114.554 0.161 0.000 2.901 122 T HA 0.202 4.552 4.350 -0.000 0.000 0.301 122 T C 0.157 174.947 174.700 0.150 0.000 1.012 122 T CA -0.189 62.003 62.100 0.153 0.000 1.135 122 T CB -0.319 68.636 68.868 0.144 0.000 0.936 122 T HN 0.716 nan 8.240 nan 0.000 0.539 123 N N 3.256 122.025 118.700 0.116 0.000 2.359 123 N HA 0.210 4.950 4.740 -0.000 0.000 0.261 123 N C 0.586 176.158 175.510 0.104 0.000 1.267 123 N CA 0.230 53.326 53.050 0.077 0.000 0.864 123 N CB 0.611 39.124 38.487 0.043 0.000 1.063 123 N HN 0.815 nan 8.380 nan 0.000 0.474 124 T N -1.623 112.961 114.554 0.051 0.000 2.550 124 T HA 0.848 5.198 4.350 -0.000 0.000 0.256 124 T C -0.378 174.288 174.700 -0.056 0.000 0.866 124 T CA -0.200 61.915 62.100 0.024 0.000 1.163 124 T CB 1.057 70.013 68.868 0.147 0.000 1.460 124 T HN 0.736 nan 8.240 nan 0.000 0.498 125 S N -0.957 114.707 115.700 -0.060 0.000 2.683 125 S HA 0.434 4.904 4.470 -0.000 0.000 0.264 125 S C -1.899 172.684 174.600 -0.030 0.000 1.066 125 S CA -1.213 56.951 58.200 -0.059 0.000 0.846 125 S CB -0.157 63.009 63.200 -0.057 0.000 1.114 125 S HN 0.894 nan 8.310 nan 0.000 0.476 126 L N 1.569 122.781 121.223 -0.019 0.000 2.305 126 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 126 L C -0.266 176.626 176.870 0.036 0.000 1.085 126 L CA -0.324 54.526 54.840 0.016 0.000 0.813 126 L CB 0.392 42.459 42.059 0.013 0.000 1.157 126 L HN 0.800 nan 8.230 nan 0.000 0.436 127 N N 1.872 120.613 118.700 0.068 0.000 3.340 127 N HA 0.353 5.093 4.740 -0.000 0.000 0.234 127 N C -1.225 174.351 175.510 0.110 0.000 1.196 127 N CA -0.768 52.335 53.050 0.090 0.000 0.958 127 N CB 1.348 39.890 38.487 0.091 0.000 1.608 127 N HN 0.350 nan 8.380 nan 0.000 0.515 128 L N 0.935 122.219 121.223 0.103 0.000 2.474 128 L HA 0.378 4.718 4.340 -0.000 0.000 0.259 128 L C -0.056 176.804 176.870 -0.016 0.000 1.232 128 L CA -0.014 54.838 54.840 0.020 0.000 0.821 128 L CB 0.170 42.201 42.059 -0.046 0.000 1.108 128 L HN 0.508 nan 8.230 nan 0.000 0.495 129 F N -0.550 119.235 119.950 -0.274 0.000 2.379 129 F HA 0.294 4.821 4.527 -0.000 0.000 0.332 129 F C 0.404 175.906 175.800 -0.498 0.000 1.096 129 F CA -0.007 57.860 58.000 -0.222 0.000 1.105 129 F CB 0.885 39.818 39.000 -0.111 0.000 1.189 129 F HN 0.426 nan 8.300 nan 0.000 0.515 130 H N 0.661 119.188 119.070 -0.905 0.000 1.985 130 H HA 0.162 4.718 4.556 -0.000 0.000 0.159 130 H C 0.011 174.873 175.328 -0.776 0.000 1.010 130 H CA 0.558 56.208 56.048 -0.664 0.000 1.075 130 H CB 0.533 30.118 29.762 -0.294 0.000 0.963 130 H HN 0.552 nan 8.280 nan 0.000 0.330 131 D N -0.850 119.276 120.400 -0.456 0.000 2.530 131 D HA -0.051 4.589 4.640 -0.000 0.000 0.290 131 D C -0.297 175.954 176.300 -0.082 0.000 1.398 131 D CA 0.096 53.941 54.000 -0.257 0.000 0.848 131 D CB -0.152 40.586 40.800 -0.103 0.000 1.279 131 D HN 0.187 nan 8.370 nan 0.000 0.483 132 D N 2.242 122.619 120.400 -0.039 0.000 2.688 132 D HA 0.068 4.708 4.640 -0.000 0.000 0.228 132 D C 1.745 178.239 176.300 0.324 0.000 1.116 132 D CA -0.335 53.776 54.000 0.185 0.000 1.023 132 D CB -0.041 40.882 40.800 0.204 0.000 1.100 132 D HN 0.490 nan 8.370 nan 0.000 0.487 133 I N -1.008 119.696 120.570 0.223 0.000 3.001 133 I HA -0.134 4.036 4.170 -0.000 0.000 0.268 133 I C 1.195 177.372 176.117 0.100 0.000 1.267 133 I CA 0.681 62.094 61.300 0.189 0.000 1.472 133 I CB -0.262 37.779 38.000 0.068 0.000 1.089 133 I HN 0.066 nan 8.210 nan 0.000 0.468 134 H N -0.096 119.061 119.070 0.145 0.000 2.387 134 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 134 H C 2.059 177.479 175.328 0.153 0.000 1.090 134 H CA 2.268 58.388 56.048 0.120 0.000 1.332 134 H CB -0.144 29.680 29.762 0.103 0.000 1.386 134 H HN 0.516 nan 8.280 nan 0.000 0.516 135 H N -0.378 118.824 119.070 0.219 0.000 2.470 135 H HA 0.004 4.560 4.556 -0.000 0.000 0.289 135 H C 2.066 177.464 175.328 0.117 0.000 1.033 135 H CA 0.893 57.035 56.048 0.156 0.000 1.331 135 H CB -0.143 29.713 29.762 0.157 0.000 1.414 135 H HN 0.117 nan 8.280 nan 0.000 0.545 136 V N 0.550 120.510 119.914 0.076 0.000 2.307 136 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 136 V C 2.610 178.659 176.094 -0.076 0.000 1.045 136 V CA 2.122 64.383 62.300 -0.066 0.000 1.024 136 V CB -0.439 31.374 31.823 -0.016 0.000 0.651 136 V HN 0.379 nan 8.190 nan 0.000 0.449 137 R N 0.136 120.630 120.500 -0.010 0.000 2.115 137 R HA -0.178 4.162 4.340 -0.000 0.000 0.230 137 R C 2.255 178.557 176.300 0.003 0.000 1.111 137 R CA 1.788 57.883 56.100 -0.008 0.000 0.976 137 R CB -0.147 30.152 30.300 -0.002 0.000 0.870 137 R HN 0.449 nan 8.270 nan 0.000 0.445 138 K N -0.656 119.752 120.400 0.014 0.000 2.243 138 K HA 0.063 4.383 4.320 -0.000 0.000 0.201 138 K C 1.715 178.300 176.600 -0.024 0.000 1.051 138 K CA 1.095 57.398 56.287 0.028 0.000 0.970 138 K CB 0.240 32.795 32.500 0.092 0.000 0.755 138 K HN 0.048 nan 8.250 nan 0.000 0.465 139 S N 0.734 116.353 115.700 -0.134 0.000 2.368 139 S HA -0.069 4.401 4.470 -0.000 0.000 0.225 139 S C 1.525 176.084 174.600 -0.070 0.000 1.030 139 S CA 1.052 59.162 58.200 -0.150 0.000 0.999 139 S CB -0.043 62.992 63.200 -0.275 0.000 0.844 139 S HN 0.307 nan 8.310 nan 0.000 0.459 140 M N 0.657 120.227 119.600 -0.051 0.000 2.659 140 M HA 0.180 4.660 4.480 -0.000 0.000 0.243 140 M C 1.668 178.025 176.300 0.096 0.000 1.111 140 M CA 0.788 56.105 55.300 0.029 0.000 1.070 140 M CB -0.803 31.792 32.600 -0.008 0.000 1.525 140 M HN 0.223 nan 8.290 nan 0.000 0.517 141 E N 0.243 120.467 120.200 0.041 0.000 2.134 141 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 141 E C 1.917 178.543 176.600 0.044 0.000 0.937 141 E CA 0.595 57.019 56.400 0.041 0.000 0.874 141 E CB 0.200 29.926 29.700 0.044 0.000 0.853 141 E HN 0.105 nan 8.360 nan 0.000 0.471 142 V N 1.778 121.729 119.914 0.062 0.000 2.239 142 V HA -0.195 3.925 4.120 -0.000 0.000 0.242 142 V C 1.828 177.947 176.094 0.042 0.000 1.038 142 V CA 1.968 64.345 62.300 0.129 0.000 1.002 142 V CB -0.748 31.162 31.823 0.143 0.000 0.641 142 V HN 0.266 nan 8.190 nan 0.000 0.449 143 N N -0.504 118.151 118.700 -0.076 0.000 2.120 143 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 143 N C 1.478 176.662 175.510 -0.544 0.000 1.024 143 N CA 1.761 54.626 53.050 -0.309 0.000 0.852 143 N CB -0.300 38.082 38.487 -0.176 0.000 1.003 143 N HN 0.568 nan 8.380 nan 0.000 0.424 144 F N 0.420 120.144 119.950 -0.376 0.000 2.484 144 F HA 0.311 4.838 4.527 -0.000 0.000 0.268 144 F C 1.987 177.692 175.800 -0.157 0.000 0.965 144 F CA -0.026 57.788 58.000 -0.311 0.000 1.119 144 F CB -0.752 38.122 39.000 -0.210 0.000 1.153 144 F HN -0.187 nan 8.300 nan 0.000 0.689 145 L N 0.918 121.851 121.223 -0.483 0.000 2.051 145 L HA -0.309 4.031 4.340 -0.000 0.000 0.214 145 L C 2.701 179.399 176.870 -0.287 0.000 1.076 145 L CA 1.999 56.524 54.840 -0.524 0.000 0.758 145 L CB -0.826 41.138 42.059 -0.158 0.000 0.890 145 L HN 0.495 nan 8.230 nan 0.000 0.433 146 S N -1.538 114.121 115.700 -0.068 0.000 2.402 146 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 146 S C 1.921 176.634 174.600 0.188 0.000 1.021 146 S CA 0.892 59.152 58.200 0.099 0.000 0.974 146 S CB -0.852 62.508 63.200 0.268 0.000 0.800 146 S HN 0.473 nan 8.310 nan 0.000 0.484 147 Y N 1.467 121.713 120.300 -0.090 0.000 2.224 147 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 147 Y C 2.734 178.670 175.900 0.060 0.000 1.146 147 Y CA 0.861 58.961 58.100 0.000 0.000 1.182 147 Y CB -0.232 38.246 38.460 0.030 0.000 0.983 147 Y HN 0.191 nan 8.280 nan 0.000 0.524 148 V N -1.105 118.788 119.914 -0.035 0.000 2.307 148 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 148 V C 2.160 178.244 176.094 -0.016 0.000 1.045 148 V CA 1.341 63.564 62.300 -0.127 0.000 1.024 148 V CB -0.769 30.712 31.823 -0.569 0.000 0.651 148 V HN 0.206 nan 8.190 nan 0.000 0.449 149 V N -0.067 119.821 119.914 -0.044 0.000 2.231 149 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 149 V C 2.475 178.593 176.094 0.041 0.000 1.054 149 V CA 1.828 64.127 62.300 -0.002 0.000 1.015 149 V CB -0.722 31.100 31.823 -0.002 0.000 0.638 149 V HN 0.363 nan 8.190 nan 0.000 0.444 150 L N 0.050 121.313 121.223 0.066 0.000 2.043 150 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 150 L C 2.529 179.449 176.870 0.084 0.000 1.075 150 L CA 2.584 57.469 54.840 0.075 0.000 0.752 150 L CB -2.109 39.992 42.059 0.069 0.000 0.891 150 L HN 0.460 nan 8.230 nan 0.000 0.432 151 T N -0.499 114.132 114.554 0.129 0.000 2.639 151 T HA -0.108 4.242 4.350 -0.000 0.000 0.261 151 T C 2.108 176.887 174.700 0.132 0.000 1.053 151 T CA 1.353 63.556 62.100 0.173 0.000 1.158 151 T CB -0.448 68.618 68.868 0.330 0.000 0.863 151 T HN 0.106 nan 8.240 nan 0.000 0.413 152 V N 1.950 121.934 119.914 0.117 0.000 2.439 152 V HA -0.233 3.887 4.120 -0.000 0.000 0.253 152 V C 2.689 178.816 176.094 0.054 0.000 1.074 152 V CA 1.845 64.197 62.300 0.087 0.000 1.076 152 V CB -1.186 30.674 31.823 0.062 0.000 0.664 152 V HN 0.582 nan 8.190 nan 0.000 0.461 153 A N -1.032 121.813 122.820 0.042 0.000 2.147 153 A HA 0.469 4.789 4.320 -0.000 0.000 0.211 153 A C 2.149 179.738 177.584 0.007 0.000 1.160 153 A CA 1.026 53.073 52.037 0.017 0.000 0.781 153 A CB -0.169 18.835 19.000 0.007 0.000 0.842 153 A HN 0.538 nan 8.150 nan 0.000 0.475 154 A N -0.978 121.856 122.820 0.024 0.000 2.169 154 A HA 0.349 4.669 4.320 -0.000 0.000 0.210 154 A C 1.777 179.370 177.584 0.014 0.000 1.168 154 A CA 0.576 52.619 52.037 0.010 0.000 0.813 154 A CB -0.315 18.697 19.000 0.021 0.000 0.861 154 A HN 0.378 nan 8.150 nan 0.000 0.481 155 L N 0.822 122.065 121.223 0.034 0.000 1.970 155 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 155 L C -0.723 176.140 176.870 -0.012 0.000 1.071 155 L CA 2.519 57.374 54.840 0.024 0.000 0.751 155 L CB -1.271 40.813 42.059 0.043 0.000 0.889 155 L HN 0.129 nan 8.230 nan 0.000 0.432 156 P HA -0.276 nan 4.420 nan 0.000 0.218 156 P C 1.993 179.274 177.300 -0.032 0.000 1.165 156 P CA 2.173 65.256 63.100 -0.027 0.000 0.922 156 P CB -0.148 31.538 31.700 -0.023 0.000 0.794 157 M N -2.262 117.320 119.600 -0.031 0.000 2.279 157 M HA -0.116 4.364 4.480 -0.000 0.000 0.264 157 M C 1.976 178.258 176.300 -0.030 0.000 1.062 157 M CA 1.413 56.692 55.300 -0.035 0.000 1.099 157 M CB -0.605 31.970 32.600 -0.043 0.000 1.394 157 M HN -0.041 nan 8.290 nan 0.000 0.426 158 L N -0.429 120.780 121.223 -0.023 0.000 2.131 158 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 158 L C 2.163 179.013 176.870 -0.033 0.000 1.087 158 L CA 1.046 55.875 54.840 -0.018 0.000 0.767 158 L CB -0.401 41.658 42.059 0.001 0.000 0.917 158 L HN 0.214 nan 8.230 nan 0.000 0.441 159 K N -0.459 119.912 120.400 -0.048 0.000 2.288 159 K HA -0.128 4.192 4.320 -0.000 0.000 0.201 159 K C 1.939 178.511 176.600 -0.048 0.000 1.048 159 K CA 0.403 56.651 56.287 -0.065 0.000 0.956 159 K CB -0.000 32.451 32.500 -0.082 0.000 0.746 159 K HN 0.164 nan 8.250 nan 0.000 0.461 160 Q N 0.816 120.593 119.800 -0.039 0.000 2.482 160 Q HA -0.040 4.300 4.340 -0.000 0.000 0.209 160 Q C 0.451 176.433 176.000 -0.030 0.000 0.961 160 Q CA 0.961 56.743 55.803 -0.035 0.000 0.945 160 Q CB 0.432 29.149 28.738 -0.035 0.000 1.012 160 Q HN 0.291 nan 8.270 nan 0.000 0.515 161 S N -1.524 114.160 115.700 -0.027 0.000 3.029 161 S HA 0.122 4.592 4.470 -0.000 0.000 0.244 161 S C -0.235 174.357 174.600 -0.013 0.000 0.814 161 S CA -0.489 57.699 58.200 -0.019 0.000 1.148 161 S CB -0.161 63.028 63.200 -0.019 0.000 1.253 161 S HN 0.216 nan 8.310 nan 0.000 0.555 162 N N 1.867 120.556 118.700 -0.018 0.000 2.707 162 N HA -0.120 4.620 4.740 -0.000 0.000 0.253 162 N C 0.528 176.037 175.510 -0.001 0.000 0.998 162 N CA 1.210 54.252 53.050 -0.013 0.000 0.751 162 N CB -1.443 37.039 38.487 -0.007 0.000 0.920 162 N HN 0.871 nan 8.380 nan 0.000 0.539 163 G N -0.893 107.906 108.800 -0.002 0.000 2.516 163 G HA2 0.588 4.548 3.960 -0.000 0.000 0.276 163 G HA3 0.588 4.548 3.960 -0.000 0.000 0.276 163 G C 0.233 175.144 174.900 0.020 0.000 1.390 163 G CA 0.333 45.438 45.100 0.009 0.000 1.050 163 G HN 0.462 nan 8.290 nan 0.000 0.519 164 S N -1.978 113.736 115.700 0.023 0.000 2.704 164 S HA 0.777 5.247 4.470 -0.000 0.000 0.296 164 S C -0.829 173.785 174.600 0.024 0.000 1.138 164 S CA -0.838 57.380 58.200 0.030 0.000 0.875 164 S CB 1.861 65.073 63.200 0.021 0.000 1.151 164 S HN 0.510 nan 8.310 nan 0.000 0.500 165 I N 0.606 121.188 120.570 0.020 0.000 2.647 165 I HA 0.568 4.738 4.170 -0.000 0.000 0.295 165 I C -1.466 174.607 176.117 -0.074 0.000 1.078 165 I CA -1.091 60.200 61.300 -0.015 0.000 1.048 165 I CB 2.464 40.487 38.000 0.038 0.000 1.239 165 I HN 0.459 nan 8.210 nan 0.000 0.421 166 V N 6.088 125.921 119.914 -0.135 0.000 2.462 166 V HA 0.292 4.412 4.120 -0.000 0.000 0.288 166 V C -0.318 175.634 176.094 -0.237 0.000 1.020 166 V CA -0.638 61.568 62.300 -0.157 0.000 0.857 166 V CB 1.822 33.575 31.823 -0.118 0.000 1.013 166 V HN 0.384 nan 8.190 nan 0.000 0.431 167 V N 5.639 125.388 119.914 -0.275 0.000 2.432 167 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 167 V C 0.133 176.155 176.094 -0.120 0.000 1.043 167 V CA -0.488 61.650 62.300 -0.271 0.000 0.925 167 V CB 1.808 33.386 31.823 -0.408 0.000 0.985 167 V HN 0.594 nan 8.190 nan 0.000 0.466 168 V N 4.886 124.780 119.914 -0.034 0.000 2.364 168 V HA 0.437 4.557 4.120 -0.000 0.000 0.272 168 V C 0.443 176.548 176.094 0.019 0.000 1.036 168 V CA 0.347 62.639 62.300 -0.014 0.000 0.880 168 V CB 1.136 32.958 31.823 -0.002 0.000 0.991 168 V HN 0.965 nan 8.190 nan 0.000 0.460 169 S N 3.395 119.081 115.700 -0.024 0.000 3.012 169 S HA 0.916 5.386 4.470 -0.000 0.000 0.254 169 S C -0.038 174.554 174.600 -0.012 0.000 1.030 169 S CA 0.276 58.450 58.200 -0.043 0.000 1.053 169 S CB 1.764 64.917 63.200 -0.078 0.000 1.286 169 S HN 1.180 nan 8.310 nan 0.000 0.633 170 S N -0.946 114.738 115.700 -0.027 0.000 2.643 170 S HA 0.355 4.825 4.470 -0.000 0.000 0.266 170 S C 0.622 175.242 174.600 0.033 0.000 1.130 170 S CA -0.672 57.551 58.200 0.038 0.000 0.817 170 S CB -0.219 63.067 63.200 0.143 0.000 1.107 170 S HN 0.505 nan 8.310 nan 0.000 0.471 171 L N 0.987 122.252 121.223 0.070 0.000 1.978 171 L HA -0.181 4.159 4.340 -0.000 0.000 0.218 171 L C 3.090 180.027 176.870 0.112 0.000 1.075 171 L CA 2.289 57.180 54.840 0.084 0.000 0.767 171 L CB -1.316 40.791 42.059 0.080 0.000 0.890 171 L HN 0.997 nan 8.230 nan 0.000 0.434 172 A N 0.202 123.104 122.820 0.137 0.000 2.148 172 A HA -0.161 4.159 4.320 -0.000 0.000 0.222 172 A C 2.159 179.909 177.584 0.278 0.000 1.161 172 A CA 1.729 53.891 52.037 0.207 0.000 0.662 172 A CB -1.021 18.120 19.000 0.234 0.000 0.799 172 A HN 0.562 nan 8.150 nan 0.000 0.466 173 G N -2.102 106.764 108.800 0.110 0.000 2.985 173 G HA2 0.124 4.084 3.960 -0.000 0.000 0.209 173 G HA3 0.124 4.084 3.960 -0.000 0.000 0.209 173 G C 1.375 176.027 174.900 -0.414 0.000 1.165 173 G CA 0.412 45.531 45.100 0.030 0.000 0.776 173 G HN 0.351 nan 8.290 nan 0.000 0.541 174 K N -0.686 119.578 120.400 -0.227 0.000 2.474 174 K HA 0.317 4.637 4.320 -0.000 0.000 0.202 174 K C 0.008 176.549 176.600 -0.100 0.000 1.248 174 K CA 0.194 56.286 56.287 -0.325 0.000 0.946 174 K CB 1.375 33.824 32.500 -0.085 0.000 1.102 174 K HN 0.137 nan 8.250 nan 0.000 0.541 175 V N 0.959 120.975 119.914 0.171 0.000 3.001 175 V HA 0.571 4.691 4.120 -0.000 0.000 0.314 175 V C -0.941 175.385 176.094 0.387 0.000 1.099 175 V CA -1.409 61.054 62.300 0.272 0.000 0.989 175 V CB 1.927 33.864 31.823 0.189 0.000 1.040 175 V HN 0.172 nan 8.190 nan 0.000 0.434 176 A N 2.751 125.737 122.820 0.277 0.000 2.328 176 A HA 0.725 5.045 4.320 -0.000 0.000 0.284 176 A C -1.320 176.365 177.584 0.167 0.000 1.160 176 A CA -0.056 52.072 52.037 0.153 0.000 0.818 176 A CB 0.141 19.166 19.000 0.040 0.000 1.087 176 A HN 0.818 nan 8.150 nan 0.000 0.504 177 Y N 3.817 124.137 120.300 0.034 0.000 2.492 177 Y HA 0.566 5.116 4.550 -0.000 0.000 0.346 177 Y C -2.275 173.633 175.900 0.013 0.000 0.997 177 Y CA -1.914 56.206 58.100 0.033 0.000 1.025 177 Y CB 2.210 40.707 38.460 0.063 0.000 1.263 177 Y HN 0.606 nan 8.280 nan 0.000 0.454 178 P HA 0.174 nan 4.420 nan 0.000 0.274 178 P C -0.152 177.264 177.300 0.194 0.000 1.256 178 P CA 0.100 63.216 63.100 0.028 0.000 0.795 178 P CB 1.078 32.718 31.700 -0.100 0.000 1.038 179 M N -2.373 117.299 119.600 0.121 0.000 2.891 179 M HA -0.225 4.255 4.480 -0.000 0.000 0.178 179 M C 0.649 177.034 176.300 0.142 0.000 0.649 179 M CA 1.518 56.897 55.300 0.131 0.000 0.675 179 M CB -2.392 30.293 32.600 0.141 0.000 2.440 179 M HN 0.277 nan 8.290 nan 0.000 0.288 180 V N -3.976 116.038 119.914 0.167 0.000 3.111 180 V HA 0.738 4.858 4.120 -0.000 0.000 0.343 180 V C 1.632 177.802 176.094 0.128 0.000 1.417 180 V CA 0.375 62.780 62.300 0.174 0.000 1.142 180 V CB 0.105 32.061 31.823 0.222 0.000 1.114 180 V HN 0.395 nan 8.190 nan 0.000 0.520 181 A N 1.887 124.729 122.820 0.037 0.000 1.906 181 A HA -0.254 4.066 4.320 -0.000 0.000 0.222 181 A C 2.530 180.023 177.584 -0.152 0.000 1.282 181 A CA 3.704 55.678 52.037 -0.105 0.000 0.675 181 A CB -1.208 17.674 19.000 -0.197 0.000 0.838 181 A HN 1.436 nan 8.150 nan 0.000 0.469 182 A N -1.809 120.941 122.820 -0.116 0.000 1.859 182 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 182 A C 2.153 179.696 177.584 -0.069 0.000 1.198 182 A CA 2.076 54.028 52.037 -0.142 0.000 0.629 182 A CB -1.139 17.796 19.000 -0.108 0.000 0.830 182 A HN 0.909 nan 8.150 nan 0.000 0.446 183 Y N 1.045 121.297 120.300 -0.080 0.000 2.040 183 Y HA -0.282 4.268 4.550 -0.000 0.000 0.275 183 Y C 2.994 178.863 175.900 -0.051 0.000 1.171 183 Y CA 1.944 60.014 58.100 -0.049 0.000 1.123 183 Y CB -0.930 37.533 38.460 0.005 0.000 0.963 183 Y HN 0.332 nan 8.280 nan 0.000 0.493 184 S N -0.104 115.543 115.700 -0.089 0.000 2.370 184 S HA -0.246 4.224 4.470 -0.000 0.000 0.226 184 S C 2.269 176.721 174.600 -0.246 0.000 1.033 184 S CA 1.577 59.677 58.200 -0.167 0.000 1.011 184 S CB -0.942 62.173 63.200 -0.142 0.000 0.852 184 S HN 0.661 nan 8.310 nan 0.000 0.457 185 A N 1.367 124.009 122.820 -0.298 0.000 1.883 185 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 185 A C 2.496 179.948 177.584 -0.220 0.000 1.186 185 A CA 2.541 54.392 52.037 -0.309 0.000 0.624 185 A CB -1.404 17.422 19.000 -0.290 0.000 0.822 185 A HN 0.859 nan 8.150 nan 0.000 0.444 186 S N -0.221 115.353 115.700 -0.211 0.000 2.356 186 S HA -0.172 4.298 4.470 -0.000 0.000 0.223 186 S C 1.868 176.371 174.600 -0.162 0.000 1.032 186 S CA 1.366 59.450 58.200 -0.193 0.000 1.005 186 S CB -0.318 62.785 63.200 -0.163 0.000 0.867 186 S HN 0.444 nan 8.310 nan 0.000 0.449 187 K N 0.817 121.107 120.400 -0.183 0.000 2.097 187 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 187 K C 1.693 178.318 176.600 0.043 0.000 1.049 187 K CA 0.947 57.158 56.287 -0.127 0.000 0.933 187 K CB -0.767 31.580 32.500 -0.255 0.000 0.717 187 K HN 0.457 nan 8.250 nan 0.000 0.442 188 F N 1.107 120.951 119.950 -0.177 0.000 2.234 188 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 188 F C 2.372 178.091 175.800 -0.136 0.000 1.087 188 F CA 0.655 58.580 58.000 -0.125 0.000 1.340 188 F CB -0.784 38.141 39.000 -0.125 0.000 1.031 188 F HN -0.005 nan 8.300 nan 0.000 0.500 189 A N 0.256 123.047 122.820 -0.047 0.000 1.873 189 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 189 A C 2.293 179.852 177.584 -0.041 0.000 1.186 189 A CA 1.370 53.223 52.037 -0.306 0.000 0.616 189 A CB -1.092 17.360 19.000 -0.913 0.000 0.823 189 A HN 0.338 nan 8.150 nan 0.000 0.442 190 L N -0.341 120.973 121.223 0.152 0.000 2.013 190 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 190 L C 2.535 179.665 176.870 0.434 0.000 1.073 190 L CA 1.844 56.971 54.840 0.479 0.000 0.753 190 L CB -0.710 41.519 42.059 0.284 0.000 0.890 190 L HN 0.455 nan 8.230 nan 0.000 0.432 191 D N 0.209 120.713 120.400 0.173 0.000 2.088 191 D HA -0.175 4.465 4.640 -0.000 0.000 0.191 191 D C 2.079 178.443 176.300 0.106 0.000 0.992 191 D CA 1.820 55.873 54.000 0.088 0.000 0.831 191 D CB -0.321 40.436 40.800 -0.071 0.000 0.973 191 D HN 0.256 nan 8.370 nan 0.000 0.447 192 G N -0.386 108.457 108.800 0.071 0.000 2.469 192 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 192 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 192 G C 1.705 176.651 174.900 0.076 0.000 1.136 192 G CA 0.866 45.997 45.100 0.050 0.000 0.759 192 G HN 0.369 nan 8.290 nan 0.000 0.562 193 F N 0.350 120.307 119.950 0.012 0.000 2.025 193 F HA 0.118 4.645 4.527 -0.000 0.000 0.291 193 F C 2.499 178.202 175.800 -0.161 0.000 1.150 193 F CA 1.463 59.425 58.000 -0.063 0.000 1.166 193 F CB -0.225 38.787 39.000 0.019 0.000 0.995 193 F HN 0.106 nan 8.300 nan 0.000 0.474 194 F N 0.416 120.410 119.950 0.072 0.000 2.161 194 F HA -0.214 4.313 4.527 -0.000 0.000 0.300 194 F C 2.682 178.381 175.800 -0.168 0.000 1.089 194 F CA 1.577 59.518 58.000 -0.098 0.000 1.282 194 F CB -1.221 37.823 39.000 0.073 0.000 1.010 194 F HN -0.068 nan 8.300 nan 0.000 0.485 195 S N -1.018 114.722 115.700 0.067 0.000 2.419 195 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 195 S C 2.250 176.794 174.600 -0.093 0.000 1.016 195 S CA 1.270 59.467 58.200 -0.004 0.000 0.974 195 S CB -0.413 62.792 63.200 0.008 0.000 0.786 195 S HN 0.410 nan 8.310 nan 0.000 0.492 196 S N 0.715 116.313 115.700 -0.169 0.000 2.406 196 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 196 S C 1.758 176.148 174.600 -0.350 0.000 1.030 196 S CA 0.268 58.329 58.200 -0.232 0.000 0.958 196 S CB -0.173 62.880 63.200 -0.245 0.000 0.811 196 S HN 0.279 nan 8.310 nan 0.000 0.489 197 I N 2.626 122.875 120.570 -0.534 0.000 2.286 197 I HA -0.010 4.160 4.170 -0.000 0.000 0.245 197 I C 2.623 178.307 176.117 -0.722 0.000 1.104 197 I CA 1.032 61.892 61.300 -0.733 0.000 1.397 197 I CB -1.205 36.201 38.000 -0.990 0.000 1.072 197 I HN 0.437 nan 8.210 nan 0.000 0.417 198 R N 1.328 121.567 120.500 -0.436 0.000 2.096 198 R HA -0.225 4.115 4.340 -0.000 0.000 0.240 198 R C 2.179 178.422 176.300 -0.095 0.000 1.139 198 R CA 1.741 57.717 56.100 -0.207 0.000 0.952 198 R CB -0.117 30.150 30.300 -0.056 0.000 0.854 198 R HN 0.289 nan 8.270 nan 0.000 0.436 199 K N 0.318 120.650 120.400 -0.114 0.000 2.026 199 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 199 K C 2.094 178.670 176.600 -0.040 0.000 1.048 199 K CA 1.984 58.235 56.287 -0.061 0.000 0.929 199 K CB -0.108 32.347 32.500 -0.075 0.000 0.713 199 K HN 0.399 nan 8.250 nan 0.000 0.439 200 E N -0.153 119.992 120.200 -0.092 0.000 2.118 200 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 200 E C 1.946 178.639 176.600 0.154 0.000 0.992 200 E CA 1.123 57.511 56.400 -0.018 0.000 0.804 200 E CB -0.115 29.536 29.700 -0.082 0.000 0.741 200 E HN 0.310 nan 8.360 nan 0.000 0.458 201 Y N 1.307 121.576 120.300 -0.051 0.000 2.114 201 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 201 Y C 2.901 178.787 175.900 -0.024 0.000 1.143 201 Y CA 1.169 59.250 58.100 -0.031 0.000 1.135 201 Y CB -1.168 37.281 38.460 -0.019 0.000 0.980 201 Y HN 0.056 nan 8.280 nan 0.000 0.499 202 S N -0.851 114.943 115.700 0.157 0.000 2.465 202 S HA -0.112 4.358 4.470 -0.000 0.000 0.241 202 S C 1.891 176.514 174.600 0.038 0.000 1.000 202 S CA 1.301 59.544 58.200 0.071 0.000 0.964 202 S CB -0.969 62.258 63.200 0.045 0.000 0.763 202 S HN 0.177 nan 8.310 nan 0.000 0.512 203 V N 0.967 120.907 119.914 0.043 0.000 2.949 203 V HA 0.106 4.226 4.120 -0.000 0.000 0.245 203 V C 1.984 178.088 176.094 0.017 0.000 1.086 203 V CA 1.230 63.542 62.300 0.019 0.000 1.097 203 V CB -0.309 31.519 31.823 0.010 0.000 0.762 203 V HN 0.471 nan 8.190 nan 0.000 0.470 204 S N 0.327 116.047 115.700 0.033 0.000 2.701 204 S HA 0.132 4.602 4.470 -0.000 0.000 0.220 204 S C 0.727 175.311 174.600 -0.028 0.000 0.954 204 S CA -0.192 58.013 58.200 0.008 0.000 0.936 204 S CB -0.198 63.018 63.200 0.028 0.000 0.777 204 S HN 0.519 nan 8.310 nan 0.000 0.518 205 R N -0.130 120.357 120.500 -0.022 0.000 3.525 205 R HA -0.128 4.212 4.340 -0.000 0.000 0.276 205 R C -0.993 175.263 176.300 -0.074 0.000 1.116 205 R CA 0.295 56.374 56.100 -0.036 0.000 0.745 205 R CB -2.660 27.621 30.300 -0.031 0.000 1.185 205 R HN 0.249 nan 8.270 nan 0.000 0.454 206 V N 1.971 121.817 119.914 -0.114 0.000 2.247 206 V HA 0.069 4.189 4.120 -0.000 0.000 0.262 206 V C 1.060 177.053 176.094 -0.169 0.000 1.096 206 V CA -0.472 61.684 62.300 -0.240 0.000 0.895 206 V CB 1.107 32.578 31.823 -0.586 0.000 1.141 206 V HN 0.190 nan 8.190 nan 0.000 0.478 207 N N 3.822 122.462 118.700 -0.100 0.000 3.085 207 N HA 0.004 4.744 4.740 -0.000 0.000 0.313 207 N C -0.437 175.052 175.510 -0.035 0.000 1.277 207 N CA 0.251 53.274 53.050 -0.045 0.000 1.150 207 N CB 0.009 38.478 38.487 -0.030 0.000 1.437 207 N HN 0.450 nan 8.380 nan 0.000 0.558 208 V N 0.783 120.673 119.914 -0.040 0.000 2.448 208 V HA 0.327 4.447 4.120 -0.000 0.000 0.295 208 V C 0.393 176.549 176.094 0.105 0.000 1.025 208 V CA -1.075 61.232 62.300 0.012 0.000 0.859 208 V CB 1.414 33.222 31.823 -0.025 0.000 0.988 208 V HN 0.359 nan 8.190 nan 0.000 0.431 209 S N 5.491 121.243 115.700 0.086 0.000 2.632 209 S HA 0.763 5.233 4.470 -0.000 0.000 0.271 209 S C -0.537 174.125 174.600 0.104 0.000 1.260 209 S CA -0.572 57.685 58.200 0.095 0.000 1.010 209 S CB 1.130 64.364 63.200 0.057 0.000 0.965 209 S HN 0.550 nan 8.310 nan 0.000 0.534 210 I N 1.765 122.388 120.570 0.088 0.000 2.493 210 I HA 0.229 4.399 4.170 -0.000 0.000 0.279 210 I C -0.719 175.402 176.117 0.007 0.000 1.045 210 I CA -0.398 60.939 61.300 0.062 0.000 1.106 210 I CB 1.951 40.020 38.000 0.115 0.000 1.216 210 I HN 0.608 nan 8.210 nan 0.000 0.459 211 T N 6.750 121.282 114.554 -0.037 0.000 2.753 211 T HA 0.368 4.718 4.350 -0.000 0.000 0.297 211 T C -0.332 174.306 174.700 -0.104 0.000 0.981 211 T CA -0.317 61.746 62.100 -0.061 0.000 0.956 211 T CB 1.030 69.861 68.868 -0.062 0.000 0.936 211 T HN 0.246 nan 8.240 nan 0.000 0.463 212 L N 4.694 125.853 121.223 -0.107 0.000 2.281 212 L HA 0.435 4.775 4.340 -0.000 0.000 0.285 212 L C -0.491 176.276 176.870 -0.171 0.000 1.074 212 L CA -0.335 54.427 54.840 -0.131 0.000 0.817 212 L CB -0.053 41.941 42.059 -0.107 0.000 1.168 212 L HN 0.689 nan 8.230 nan 0.000 0.434 213 C N 4.981 124.193 119.300 -0.147 0.000 2.285 213 C HA 0.492 4.952 4.460 -0.000 0.000 0.335 213 C C 0.194 175.101 174.990 -0.139 0.000 1.267 213 C CA -1.005 57.925 59.018 -0.146 0.000 1.762 213 C CB 0.408 28.089 27.740 -0.097 0.000 2.365 213 C HN 0.567 nan 8.230 nan 0.000 0.527 214 V N 5.897 125.694 119.914 -0.195 0.000 2.277 214 V HA 0.295 4.415 4.120 -0.000 0.000 0.269 214 V C -0.230 175.869 176.094 0.007 0.000 1.036 214 V CA -0.185 62.042 62.300 -0.123 0.000 0.821 214 V CB 0.387 32.080 31.823 -0.218 0.000 1.052 214 V HN 0.593 nan 8.190 nan 0.000 0.462 215 L N 3.999 125.250 121.223 0.047 0.000 2.322 215 L HA 0.769 5.109 4.340 -0.000 0.000 0.279 215 L C 1.018 177.946 176.870 0.096 0.000 1.036 215 L CA 0.597 55.502 54.840 0.108 0.000 0.807 215 L CB 1.349 43.474 42.059 0.111 0.000 1.226 215 L HN 0.593 nan 8.230 nan 0.000 0.433 216 G N 1.341 110.197 108.800 0.093 0.000 2.666 216 G HA2 0.346 4.306 3.960 -0.000 0.000 0.207 216 G HA3 0.346 4.306 3.960 -0.000 0.000 0.207 216 G C -0.673 174.255 174.900 0.046 0.000 1.481 216 G CA -0.540 44.592 45.100 0.053 0.000 1.071 216 G HN 0.483 nan 8.290 nan 0.000 0.572 217 L N 0.793 122.028 121.223 0.020 0.000 2.360 217 L HA 0.384 4.724 4.340 -0.000 0.000 0.276 217 L C -0.443 176.455 176.870 0.045 0.000 1.121 217 L CA -0.315 54.533 54.840 0.014 0.000 0.845 217 L CB 0.346 42.402 42.059 -0.004 0.000 1.143 217 L HN 0.134 nan 8.230 nan 0.000 0.452 218 I N 4.165 124.764 120.570 0.049 0.000 2.648 218 I HA 0.210 4.380 4.170 -0.000 0.000 0.304 218 I C 1.216 177.360 176.117 0.045 0.000 1.009 218 I CA -0.477 60.866 61.300 0.072 0.000 1.114 218 I CB 1.176 39.221 38.000 0.075 0.000 1.293 218 I HN 0.675 nan 8.210 nan 0.000 0.449 219 D N 3.043 123.476 120.400 0.055 0.000 2.177 219 D HA -0.199 4.441 4.640 -0.000 0.000 0.189 219 D C 0.605 176.920 176.300 0.025 0.000 1.002 219 D CA 2.023 56.048 54.000 0.042 0.000 0.845 219 D CB 0.092 40.922 40.800 0.050 0.000 0.960 219 D HN 0.816 nan 8.370 nan 0.000 0.447 220 T N -0.129 114.437 114.554 0.020 0.000 2.567 220 T HA -0.214 4.136 4.350 -0.000 0.000 0.218 220 T C 1.288 175.991 174.700 0.005 0.000 1.017 220 T CA 1.210 63.316 62.100 0.010 0.000 1.161 220 T CB 0.070 68.939 68.868 0.002 0.000 1.010 220 T HN 0.497 nan 8.240 nan 0.000 0.447 221 E N 2.185 122.388 120.200 0.005 0.000 2.150 221 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 221 E C 1.152 177.748 176.600 -0.008 0.000 0.985 221 E CA 1.264 57.665 56.400 0.001 0.000 0.814 221 E CB -0.694 29.008 29.700 0.004 0.000 0.752 221 E HN 0.780 nan 8.360 nan 0.000 0.466 222 T N 0.111 114.659 114.554 -0.010 0.000 3.802 222 T HA 0.387 4.737 4.350 -0.000 0.000 0.243 222 T C 0.467 175.148 174.700 -0.032 0.000 0.934 222 T CA 0.417 62.507 62.100 -0.017 0.000 0.931 222 T CB 0.112 68.973 68.868 -0.012 0.000 1.167 222 T HN 0.464 nan 8.240 nan 0.000 0.655 223 A N 0.298 123.097 122.820 -0.035 0.000 1.595 223 A HA 0.194 4.514 4.320 -0.000 0.000 0.199 223 A C 1.343 178.902 177.584 -0.041 0.000 1.987 223 A CA 0.062 52.066 52.037 -0.054 0.000 1.632 223 A CB -0.785 18.183 19.000 -0.053 0.000 1.535 223 A HN 0.351 nan 8.150 nan 0.000 0.299 224 M N 0.575 120.162 119.600 -0.022 0.000 2.117 224 M HA 0.052 4.532 4.480 -0.000 0.000 0.262 224 M C 1.689 177.983 176.300 -0.010 0.000 1.065 224 M CA 2.214 57.507 55.300 -0.010 0.000 1.114 224 M CB -0.377 32.225 32.600 0.003 0.000 1.361 224 M HN 0.305 nan 8.290 nan 0.000 0.408 225 K N -0.227 120.166 120.400 -0.011 0.000 2.439 225 K HA 0.137 4.457 4.320 -0.000 0.000 0.197 225 K C 1.380 177.970 176.600 -0.016 0.000 1.041 225 K CA 1.234 57.515 56.287 -0.010 0.000 0.970 225 K CB -0.283 32.211 32.500 -0.009 0.000 0.773 225 K HN 0.356 nan 8.250 nan 0.000 0.479 226 A N -0.309 122.494 122.820 -0.028 0.000 2.115 226 A HA 0.095 4.415 4.320 -0.000 0.000 0.211 226 A C 1.228 178.790 177.584 -0.036 0.000 1.169 226 A CA 0.592 52.607 52.037 -0.037 0.000 0.787 226 A CB 0.160 19.126 19.000 -0.057 0.000 0.858 226 A HN 0.150 nan 8.150 nan 0.000 0.474 227 V N -2.052 117.841 119.914 -0.035 0.000 3.099 227 V HA 0.269 4.389 4.120 -0.000 0.000 0.356 227 V C 0.122 176.208 176.094 -0.014 0.000 1.364 227 V CA -0.316 61.962 62.300 -0.036 0.000 1.229 227 V CB -0.699 31.093 31.823 -0.051 0.000 1.227 227 V HN 0.179 nan 8.190 nan 0.000 0.493 228 S N 2.479 118.177 115.700 -0.004 0.000 2.506 228 S HA 0.435 4.905 4.470 -0.000 0.000 0.291 228 S C 1.541 176.156 174.600 0.024 0.000 1.230 228 S CA 0.699 58.907 58.200 0.013 0.000 1.107 228 S CB 0.088 63.294 63.200 0.010 0.000 0.942 228 S HN 1.557 nan 8.310 nan 0.000 0.502 229 G N 3.117 111.948 108.800 0.051 0.000 2.180 229 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 229 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 229 G C 0.512 175.446 174.900 0.056 0.000 0.989 229 G CA 0.737 45.890 45.100 0.088 0.000 0.692 229 G HN 0.722 nan 8.290 nan 0.000 0.526 230 I N -1.435 119.123 120.570 -0.021 0.000 3.883 230 I HA 0.228 4.398 4.170 -0.000 0.000 0.305 230 I C 0.602 176.583 176.117 -0.226 0.000 1.247 230 I CA 0.260 61.515 61.300 -0.074 0.000 1.350 230 I CB 0.589 38.570 38.000 -0.031 0.000 1.194 230 I HN 0.030 nan 8.210 nan 0.000 0.441 231 V N 1.373 121.141 119.914 -0.244 0.000 2.823 231 V HA 0.407 4.527 4.120 -0.000 0.000 0.312 231 V C -1.016 174.893 176.094 -0.309 0.000 1.072 231 V CA -0.717 61.398 62.300 -0.309 0.000 0.937 231 V CB 1.882 33.640 31.823 -0.108 0.000 1.013 231 V HN 0.136 nan 8.190 nan 0.000 0.430 232 H N 5.245 124.341 119.070 0.043 0.000 2.638 232 H HA 0.755 5.311 4.556 -0.000 0.000 0.317 232 H C -0.458 174.883 175.328 0.020 0.000 1.006 232 H CA -0.520 55.543 56.048 0.025 0.000 1.222 232 H CB 1.525 31.297 29.762 0.017 0.000 1.419 232 H HN 0.694 nan 8.280 nan 0.000 0.489 233 M N 2.151 121.823 119.600 0.120 0.000 2.361 233 M HA 0.092 4.572 4.480 -0.000 0.000 0.274 233 M C -1.681 174.652 176.300 0.054 0.000 1.035 233 M CA -0.362 54.980 55.300 0.070 0.000 0.907 233 M CB 2.198 34.823 32.600 0.041 0.000 1.971 233 M HN 0.521 nan 8.290 nan 0.000 0.494 234 Q N 3.379 123.207 119.800 0.047 0.000 2.271 234 Q HA 0.474 4.814 4.340 -0.000 0.000 0.273 234 Q C -0.462 175.558 176.000 0.033 0.000 1.051 234 Q CA 0.386 56.213 55.803 0.040 0.000 0.901 234 Q CB 1.062 29.822 28.738 0.036 0.000 1.174 234 Q HN 0.747 nan 8.270 nan 0.000 0.385 235 A N 3.510 126.351 122.820 0.035 0.000 2.407 235 A HA 0.538 4.858 4.320 -0.000 0.000 0.248 235 A C -0.148 177.466 177.584 0.050 0.000 1.082 235 A CA 0.246 52.306 52.037 0.038 0.000 0.785 235 A CB 0.523 19.545 19.000 0.037 0.000 1.020 235 A HN 0.902 nan 8.150 nan 0.000 0.489 236 A N 2.757 125.618 122.820 0.068 0.000 2.257 236 A HA 0.752 5.072 4.320 -0.000 0.000 0.289 236 A C -2.390 175.283 177.584 0.148 0.000 1.095 236 A CA -1.631 50.476 52.037 0.117 0.000 0.836 236 A CB 0.057 19.157 19.000 0.167 0.000 1.111 236 A HN 0.684 nan 8.150 nan 0.000 0.497 237 P HA 0.248 nan 4.420 nan 0.000 0.288 237 P C -0.261 177.097 177.300 0.097 0.000 1.267 237 P CA -0.401 62.773 63.100 0.123 0.000 0.815 237 P CB 1.385 33.154 31.700 0.115 0.000 0.989 238 K N 1.640 122.073 120.400 0.056 0.000 1.987 238 K HA -0.259 4.061 4.320 -0.000 0.000 0.216 238 K C 1.878 178.462 176.600 -0.027 0.000 1.051 238 K CA 1.852 58.145 56.287 0.010 0.000 0.942 238 K CB -0.589 31.917 32.500 0.012 0.000 0.722 238 K HN 0.432 nan 8.250 nan 0.000 0.444 239 E N 1.419 121.637 120.200 0.031 0.000 2.170 239 E HA -0.323 4.027 4.350 -0.000 0.000 0.229 239 E C 1.995 178.609 176.600 0.023 0.000 1.074 239 E CA 2.372 58.821 56.400 0.082 0.000 0.930 239 E CB -0.215 29.559 29.700 0.124 0.000 0.806 239 E HN 0.390 nan 8.360 nan 0.000 0.478 240 E N -0.864 119.336 120.200 -0.000 0.000 2.028 240 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 240 E C 2.324 178.677 176.600 -0.412 0.000 0.988 240 E CA 1.259 57.606 56.400 -0.088 0.000 0.799 240 E CB -0.407 29.320 29.700 0.045 0.000 0.755 240 E HN 0.523 nan 8.360 nan 0.000 0.447 241 C N 0.582 119.538 119.300 -0.572 0.000 2.393 241 C HA -0.198 4.262 4.460 -0.000 0.000 0.276 241 C C 2.870 177.580 174.990 -0.467 0.000 1.215 241 C CA 1.647 60.176 59.018 -0.815 0.000 1.743 241 C CB -1.257 26.297 27.740 -0.310 0.000 2.044 241 C HN 0.600 nan 8.230 nan 0.000 0.464 242 A N 0.221 122.840 122.820 -0.335 0.000 1.873 242 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 242 A C 2.132 179.469 177.584 -0.412 0.000 1.193 242 A CA 2.187 54.008 52.037 -0.361 0.000 0.629 242 A CB -1.066 17.673 19.000 -0.435 0.000 0.826 242 A HN 0.678 nan 8.150 nan 0.000 0.447 243 L N -0.163 120.808 121.223 -0.421 0.000 1.970 243 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 243 L C 2.291 179.025 176.870 -0.228 0.000 1.071 243 L CA 2.530 57.237 54.840 -0.221 0.000 0.751 243 L CB -1.046 41.047 42.059 0.056 0.000 0.889 243 L HN 0.420 nan 8.230 nan 0.000 0.432 244 E N 0.084 120.122 120.200 -0.270 0.000 2.108 244 E HA -0.285 4.065 4.350 -0.000 0.000 0.203 244 E C 2.324 178.787 176.600 -0.229 0.000 1.022 244 E CA 2.121 58.370 56.400 -0.252 0.000 0.823 244 E CB -0.536 28.971 29.700 -0.322 0.000 0.744 244 E HN 0.617 nan 8.360 nan 0.000 0.456 245 I N 0.832 121.263 120.570 -0.232 0.000 2.118 245 I HA -0.308 3.861 4.170 -0.000 0.000 0.241 245 I C 2.558 178.566 176.117 -0.181 0.000 1.070 245 I CA 1.170 62.362 61.300 -0.180 0.000 1.327 245 I CB -0.453 37.447 38.000 -0.168 0.000 1.034 245 I HN 0.070 nan 8.210 nan 0.000 0.405 246 I N 0.639 121.090 120.570 -0.198 0.000 2.151 246 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 246 I C 2.602 178.557 176.117 -0.270 0.000 1.080 246 I CA 1.626 62.820 61.300 -0.176 0.000 1.339 246 I CB -0.560 37.364 38.000 -0.127 0.000 1.039 246 I HN 0.233 nan 8.210 nan 0.000 0.409 247 K N 0.888 121.018 120.400 -0.449 0.000 2.009 247 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 247 K C 2.227 178.606 176.600 -0.368 0.000 1.049 247 K CA 1.712 57.544 56.287 -0.759 0.000 0.929 247 K CB -0.662 31.402 32.500 -0.727 0.000 0.714 247 K HN 0.469 nan 8.250 nan 0.000 0.440 248 G N 0.605 109.270 108.800 -0.225 0.000 2.469 248 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 248 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 248 G C 1.539 176.389 174.900 -0.084 0.000 1.150 248 G CA 1.211 46.240 45.100 -0.118 0.000 0.763 248 G HN 0.455 nan 8.290 nan 0.000 0.561 249 G N 0.819 109.562 108.800 -0.095 0.000 2.403 249 G HA2 0.122 4.082 3.960 -0.000 0.000 0.216 249 G HA3 0.122 4.082 3.960 -0.000 0.000 0.216 249 G C 2.024 176.912 174.900 -0.019 0.000 1.154 249 G CA 1.369 46.437 45.100 -0.054 0.000 0.784 249 G HN 0.639 nan 8.290 nan 0.000 0.538 250 A N 0.549 123.354 122.820 -0.025 0.000 1.930 250 A HA 0.174 4.494 4.320 -0.000 0.000 0.217 250 A C 2.162 179.799 177.584 0.089 0.000 1.175 250 A CA 0.833 52.909 52.037 0.066 0.000 0.627 250 A CB -0.288 18.806 19.000 0.158 0.000 0.815 250 A HN 0.343 nan 8.150 nan 0.000 0.443 251 L N -1.249 120.002 121.223 0.046 0.000 2.612 251 L HA 0.104 4.444 4.340 -0.000 0.000 0.230 251 L C 0.553 177.449 176.870 0.044 0.000 1.140 251 L CA -0.079 54.801 54.840 0.066 0.000 0.896 251 L CB -0.241 41.847 42.059 0.048 0.000 1.065 251 L HN 0.375 nan 8.230 nan 0.000 0.447 252 R N -0.280 120.239 120.500 0.032 0.000 3.722 252 R HA -0.212 4.128 4.340 -0.000 0.000 0.284 252 R C -0.011 176.306 176.300 0.027 0.000 1.165 252 R CA 0.455 56.573 56.100 0.030 0.000 0.779 252 R CB -1.913 28.411 30.300 0.041 0.000 1.179 252 R HN 0.535 nan 8.270 nan 0.000 0.491 253 Q N 0.805 120.615 119.800 0.016 0.000 2.289 253 Q HA -0.012 4.328 4.340 -0.000 0.000 0.273 253 Q C 0.953 176.959 176.000 0.011 0.000 1.029 253 Q CA 0.103 55.918 55.803 0.020 0.000 0.896 253 Q CB 0.703 29.449 28.738 0.014 0.000 1.182 253 Q HN 0.265 nan 8.270 nan 0.000 0.385 254 E N 2.013 122.228 120.200 0.026 0.000 2.147 254 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 254 E C -0.143 176.444 176.600 -0.022 0.000 1.005 254 E CA 1.346 57.755 56.400 0.016 0.000 0.810 254 E CB 0.226 29.948 29.700 0.038 0.000 0.736 254 E HN 0.602 nan 8.360 nan 0.000 0.460 255 E N -1.043 119.139 120.200 -0.030 0.000 2.372 255 E HA 0.431 4.781 4.350 -0.000 0.000 0.279 255 E C -1.305 175.222 176.600 -0.122 0.000 0.946 255 E CA -0.656 55.664 56.400 -0.134 0.000 0.769 255 E CB 1.996 31.547 29.700 -0.249 0.000 1.230 255 E HN -0.202 nan 8.360 nan 0.000 0.442 256 V N 2.512 122.311 119.914 -0.191 0.000 2.357 256 V HA 0.265 4.385 4.120 -0.000 0.000 0.284 256 V C -1.350 174.670 176.094 -0.124 0.000 1.018 256 V CA -0.648 61.602 62.300 -0.084 0.000 0.841 256 V CB 0.334 32.116 31.823 -0.068 0.000 0.991 256 V HN 0.595 nan 8.190 nan 0.000 0.437 257 Y N 4.960 125.295 120.300 0.057 0.000 2.593 257 Y HA 0.487 5.037 4.550 -0.000 0.000 0.331 257 Y C -0.425 175.547 175.900 0.120 0.000 0.986 257 Y CA -0.417 57.723 58.100 0.068 0.000 1.262 257 Y CB 0.978 39.460 38.460 0.038 0.000 1.098 257 Y HN 0.659 nan 8.280 nan 0.000 0.506 258 Y N 3.075 123.443 120.300 0.112 0.000 2.364 258 Y HA 0.579 5.129 4.550 -0.000 0.000 0.340 258 Y C -1.075 174.869 175.900 0.073 0.000 0.975 258 Y CA -0.901 57.243 58.100 0.074 0.000 1.089 258 Y CB 1.453 39.930 38.460 0.030 0.000 1.192 258 Y HN 0.665 nan 8.280 nan 0.000 0.454 259 D N 2.105 122.207 120.400 -0.495 0.000 2.721 259 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 259 D C 0.071 176.164 176.300 -0.345 0.000 1.208 259 D CA 0.221 54.030 54.000 -0.319 0.000 0.755 259 D CB 1.037 41.797 40.800 -0.065 0.000 1.732 259 D HN 0.455 nan 8.370 nan 0.000 0.490 260 S N 2.157 117.704 115.700 -0.255 0.000 2.359 260 S HA -0.141 4.329 4.470 -0.000 0.000 0.222 260 S C 1.276 175.838 174.600 -0.062 0.000 1.038 260 S CA 1.033 59.143 58.200 -0.150 0.000 1.051 260 S CB -0.616 62.547 63.200 -0.062 0.000 0.944 260 S HN 0.564 nan 8.310 nan 0.000 0.433 261 S N 1.278 116.977 115.700 -0.002 0.000 2.558 261 S HA 0.131 4.601 4.470 -0.000 0.000 0.293 261 S C 1.001 175.650 174.600 0.082 0.000 1.292 261 S CA -0.442 57.807 58.200 0.082 0.000 1.063 261 S CB 0.107 63.381 63.200 0.123 0.000 0.831 261 S HN 0.366 nan 8.310 nan 0.000 0.499 262 L N 4.548 125.839 121.223 0.114 0.000 2.095 262 L HA 0.211 4.551 4.340 -0.000 0.000 0.204 262 L C 2.000 178.889 176.870 0.032 0.000 1.080 262 L CA 0.859 55.709 54.840 0.017 0.000 0.759 262 L CB -1.393 40.623 42.059 -0.072 0.000 0.914 262 L HN 0.700 nan 8.230 nan 0.000 0.439 263 W N 1.158 122.446 121.300 -0.019 0.000 2.317 263 W HA -0.199 4.461 4.660 -0.000 0.000 0.318 263 W C 2.725 179.232 176.519 -0.020 0.000 1.227 263 W CA 2.064 59.401 57.345 -0.015 0.000 1.269 263 W CB -1.561 27.898 29.460 -0.001 0.000 1.155 263 W HN 0.033 nan 8.180 nan 0.000 0.484 264 T N 0.091 114.788 114.554 0.237 0.000 2.555 264 T HA -0.301 4.049 4.350 -0.000 0.000 0.264 264 T C 1.851 176.580 174.700 0.049 0.000 1.083 264 T CA 3.211 65.388 62.100 0.129 0.000 1.179 264 T CB -1.239 67.692 68.868 0.105 0.000 0.863 264 T HN 0.361 nan 8.240 nan 0.000 0.412 265 T N 1.067 115.631 114.554 0.016 0.000 2.795 265 T HA -0.199 4.151 4.350 -0.000 0.000 0.266 265 T C 1.810 176.431 174.700 -0.132 0.000 1.056 265 T CA 1.588 63.653 62.100 -0.058 0.000 1.141 265 T CB -0.552 68.289 68.868 -0.046 0.000 0.840 265 T HN 0.221 nan 8.240 nan 0.000 0.493 266 L N 0.173 121.351 121.223 -0.075 0.000 2.121 266 L HA 0.411 4.751 4.340 -0.000 0.000 0.200 266 L C 2.418 179.245 176.870 -0.072 0.000 1.077 266 L CA 1.121 55.906 54.840 -0.091 0.000 0.766 266 L CB -0.745 41.268 42.059 -0.077 0.000 0.931 266 L HN 0.243 nan 8.230 nan 0.000 0.452 267 L N -0.589 120.634 121.223 -0.000 0.000 2.046 267 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 267 L C 2.508 179.380 176.870 0.004 0.000 1.077 267 L CA 1.038 55.894 54.840 0.026 0.000 0.747 267 L CB -0.572 41.545 42.059 0.096 0.000 0.896 267 L HN 0.330 nan 8.230 nan 0.000 0.432 268 I N -0.147 120.423 120.570 0.000 0.000 2.399 268 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 268 I C 1.551 177.659 176.117 -0.014 0.000 1.146 268 I CA 1.006 62.325 61.300 0.033 0.000 1.412 268 I CB -0.318 37.744 38.000 0.103 0.000 1.076 268 I HN 0.083 nan 8.210 nan 0.000 0.432 269 R N 1.209 121.587 120.500 -0.203 0.000 2.594 269 R HA 0.095 4.435 4.340 -0.000 0.000 0.272 269 R C 0.165 176.437 176.300 -0.048 0.000 1.074 269 R CA -0.097 55.867 56.100 -0.227 0.000 1.105 269 R CB -0.046 30.050 30.300 -0.340 0.000 1.008 269 R HN 0.301 nan 8.270 nan 0.000 0.472 270 N N 2.871 121.579 118.700 0.013 0.000 2.569 270 N HA 0.162 4.902 4.740 -0.000 0.000 0.254 270 N C -1.780 173.742 175.510 0.021 0.000 1.004 270 N CA -1.647 51.417 53.050 0.022 0.000 0.904 270 N CB 1.383 39.893 38.487 0.039 0.000 1.165 270 N HN 0.335 nan 8.380 nan 0.000 0.513 271 P HA -0.111 nan 4.420 nan 0.000 0.215 271 P C 1.276 178.581 177.300 0.009 0.000 1.157 271 P CA 1.071 64.170 63.100 -0.001 0.000 0.856 271 P CB 0.177 31.867 31.700 -0.016 0.000 0.786 272 S N 0.770 116.476 115.700 0.011 0.000 2.370 272 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 272 S C 2.344 176.963 174.600 0.032 0.000 1.033 272 S CA 1.040 59.250 58.200 0.016 0.000 1.011 272 S CB -1.184 62.026 63.200 0.016 0.000 0.852 272 S HN 0.096 nan 8.310 nan 0.000 0.457 273 R N 1.632 122.156 120.500 0.040 0.000 2.081 273 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 273 R C 2.295 178.640 176.300 0.074 0.000 1.131 273 R CA 1.269 57.403 56.100 0.056 0.000 0.960 273 R CB -0.203 30.126 30.300 0.049 0.000 0.856 273 R HN 0.348 nan 8.270 nan 0.000 0.436 274 K N 0.447 120.888 120.400 0.068 0.000 2.020 274 K HA -0.176 4.144 4.320 -0.000 0.000 0.212 274 K C 2.175 178.841 176.600 0.111 0.000 1.050 274 K CA 1.826 58.167 56.287 0.090 0.000 0.929 274 K CB -0.274 32.264 32.500 0.064 0.000 0.714 274 K HN 0.290 nan 8.250 nan 0.000 0.443 275 I N 0.797 121.403 120.570 0.060 0.000 2.163 275 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 275 I C 2.394 178.545 176.117 0.056 0.000 1.081 275 I CA 0.600 61.925 61.300 0.043 0.000 1.353 275 I CB -0.217 37.779 38.000 -0.007 0.000 1.054 275 I HN 0.084 nan 8.210 nan 0.000 0.407 276 L N 0.895 122.143 121.223 0.041 0.000 2.129 276 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 276 L C 2.289 179.188 176.870 0.048 0.000 1.087 276 L CA 1.922 56.775 54.840 0.021 0.000 0.757 276 L CB -0.675 41.421 42.059 0.062 0.000 0.896 276 L HN 0.248 nan 8.230 nan 0.000 0.434 277 E N -1.799 118.486 120.200 0.141 0.000 2.051 277 E HA -0.202 4.148 4.350 -0.000 0.000 0.189 277 E C 2.068 178.777 176.600 0.182 0.000 0.979 277 E CA 0.968 57.499 56.400 0.218 0.000 0.803 277 E CB -0.295 29.506 29.700 0.169 0.000 0.761 277 E HN 0.460 nan 8.360 nan 0.000 0.451 278 F N 1.660 121.627 119.950 0.028 0.000 2.287 278 F HA -0.177 4.350 4.527 -0.000 0.000 0.301 278 F C 1.821 177.604 175.800 -0.028 0.000 1.069 278 F CA 0.935 58.941 58.000 0.011 0.000 1.372 278 F CB 0.107 39.105 39.000 -0.002 0.000 1.056 278 F HN -0.039 nan 8.300 nan 0.000 0.523 279 L N -1.339 119.935 121.223 0.084 0.000 2.376 279 L HA -0.207 4.133 4.340 -0.000 0.000 0.219 279 L C 1.554 178.277 176.870 -0.244 0.000 1.133 279 L CA 0.771 55.546 54.840 -0.108 0.000 0.816 279 L CB -0.599 41.302 42.059 -0.264 0.000 0.933 279 L HN 0.195 nan 8.230 nan 0.000 0.449 280 Y N -0.647 119.650 120.300 -0.005 0.000 2.436 280 Y HA 0.026 4.576 4.550 -0.000 0.000 0.288 280 Y C 2.060 177.914 175.900 -0.075 0.000 1.112 280 Y CA -0.061 58.020 58.100 -0.031 0.000 1.220 280 Y CB -0.161 38.283 38.460 -0.028 0.000 1.073 280 Y HN 0.109 nan 8.280 nan 0.000 0.552 281 S N 0.000 115.697 115.700 -0.006 0.000 2.498 281 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 281 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 281 S CB 0.000 63.065 63.200 -0.225 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517