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 2v5q_1_A DATA FIRST_RESID 39 DATA SEQUENCE EIPEVLVDPR SRRRYVRGRF LGKGGFAKCF EISDADTKEV FAGKIVPKSL DATA SEQUENCE LLKPHQREKM SMEISIHRSL AHQHVVGFHG FFEDNDFVFV VLELCRRRSL DATA SEQUENCE LELHKRRKAL TEPEARYYLR QIVLGCQYLH RNRVIHRDLK LGNLFLNEDL DATA SEQUENCE EVKIGDFGLA TKVEYDGERK KTLCGTPNYI APEVLSKKGH SFEVDVWSIG DATA SEQUENCE CIMYTLLVGK PPFETSCLKE TYLRIKKNEY SIPKHINPVA ASLIQKMLQT DATA SEQUENCE DPTARPTINE LLNDEFFTSG YIPARLPITC LTIPP 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.751 176.600 0.251 0.000 1.382 39 E CA 0.000 56.526 56.400 0.211 0.000 0.976 39 E CB 0.000 29.865 29.700 0.275 0.000 0.812 40 I N 4.461 125.062 120.570 0.052 0.000 2.618 40 I HA 0.102 4.274 4.170 0.003 0.000 0.284 40 I C -2.060 173.973 176.117 -0.141 0.000 1.146 40 I CA -1.394 59.730 61.300 -0.292 0.000 1.425 40 I CB -0.010 37.719 38.000 -0.451 0.000 1.383 40 I HN -0.040 nan 8.210 nan 0.000 0.562 41 P HA 0.033 nan 4.420 nan 0.000 0.267 41 P C 0.120 177.343 177.300 -0.129 0.000 1.200 41 P CA -0.046 63.027 63.100 -0.045 0.000 0.772 41 P CB 0.549 32.254 31.700 0.008 0.000 0.855 42 E N 0.026 120.171 120.200 -0.093 0.000 2.285 42 E HA 0.031 4.382 4.350 0.003 0.000 0.194 42 E C -0.013 176.531 176.600 -0.092 0.000 0.997 42 E CA 0.566 56.903 56.400 -0.106 0.000 0.845 42 E CB 0.239 29.900 29.700 -0.064 0.000 0.782 42 E HN 0.189 nan 8.360 nan 0.000 0.491 43 V N 1.834 121.702 119.914 -0.078 0.000 2.604 43 V HA 0.303 4.424 4.120 0.003 0.000 0.305 43 V C -0.457 175.579 176.094 -0.098 0.000 1.043 43 V CA -0.699 61.562 62.300 -0.065 0.000 0.888 43 V CB 1.993 33.785 31.823 -0.051 0.000 0.995 43 V HN 0.069 nan 8.190 nan 0.000 0.429 44 L N 4.616 125.794 121.223 -0.075 0.000 2.280 44 L HA 0.636 4.977 4.340 0.003 0.000 0.287 44 L C -0.785 176.059 176.870 -0.044 0.000 1.023 44 L CA -0.708 54.053 54.840 -0.133 0.000 0.819 44 L CB 1.747 43.716 42.059 -0.149 0.000 1.212 44 L HN 0.360 nan 8.230 nan 0.000 0.420 45 V N 1.754 121.576 119.914 -0.154 0.000 2.384 45 V HA 0.229 4.351 4.120 0.003 0.000 0.287 45 V C -0.301 175.404 176.094 -0.648 0.000 1.020 45 V CA -0.563 61.565 62.300 -0.287 0.000 0.850 45 V CB 1.867 33.591 31.823 -0.166 0.000 0.987 45 V HN 0.619 nan 8.190 nan 0.000 0.436 46 D N 7.763 127.564 120.400 -0.999 0.000 2.347 46 D HA 0.287 4.929 4.640 0.003 0.000 0.235 46 D C -1.392 174.616 176.300 -0.487 0.000 1.149 46 D CA -2.014 51.249 54.000 -1.229 0.000 0.850 46 D CB 2.302 42.386 40.800 -1.194 0.000 1.061 46 D HN 0.239 nan 8.370 nan 0.000 0.487 47 P HA -0.076 nan 4.420 nan 0.000 0.220 47 P C 1.439 178.664 177.300 -0.124 0.000 1.152 47 P CA 0.501 63.512 63.100 -0.149 0.000 0.812 47 P CB 0.688 32.348 31.700 -0.067 0.000 0.792 48 R N 0.968 121.392 120.500 -0.126 0.000 2.061 48 R HA -0.087 4.255 4.340 0.003 0.000 0.230 48 R C 2.580 178.818 176.300 -0.103 0.000 1.140 48 R CA 2.421 58.462 56.100 -0.097 0.000 0.940 48 R CB -0.572 29.670 30.300 -0.096 0.000 0.839 48 R HN 0.222 nan 8.270 nan 0.000 0.429 49 S N -0.720 114.900 115.700 -0.134 0.000 2.470 49 S HA 0.045 4.517 4.470 0.003 0.000 0.225 49 S C 0.687 175.209 174.600 -0.131 0.000 1.006 49 S CA 0.349 58.481 58.200 -0.113 0.000 0.934 49 S CB 0.282 63.423 63.200 -0.100 0.000 0.778 49 S HN 0.368 nan 8.310 nan 0.000 0.517 50 R N -0.139 120.259 120.500 -0.171 0.000 3.840 50 R HA -0.099 4.243 4.340 0.003 0.000 0.464 50 R C -0.486 175.687 176.300 -0.211 0.000 0.986 50 R CA 1.177 57.176 56.100 -0.168 0.000 1.305 50 R CB -2.190 28.039 30.300 -0.118 0.000 1.950 50 R HN 0.599 nan 8.270 nan 0.000 0.526 51 R N 2.216 122.562 120.500 -0.256 0.000 2.490 51 R HA 0.284 4.626 4.340 0.003 0.000 0.280 51 R C 0.803 176.813 176.300 -0.482 0.000 1.077 51 R CA -0.108 55.768 56.100 -0.374 0.000 1.065 51 R CB 0.658 30.714 30.300 -0.406 0.000 1.003 51 R HN 0.232 nan 8.270 nan 0.000 0.470 52 R N 1.723 121.902 120.500 -0.534 0.000 2.740 52 R HA 0.390 4.732 4.340 0.003 0.000 0.282 52 R C -1.406 174.584 176.300 -0.518 0.000 0.969 52 R CA -0.831 55.019 56.100 -0.416 0.000 0.918 52 R CB 1.286 31.448 30.300 -0.230 0.000 1.175 52 R HN 0.478 nan 8.270 nan 0.000 0.464 53 Y N 0.380 120.631 120.300 -0.082 0.000 2.391 53 Y HA 0.347 4.899 4.550 0.002 0.000 0.341 53 Y C -0.185 175.690 175.900 -0.041 0.000 0.965 53 Y CA -1.113 56.973 58.100 -0.024 0.000 1.067 53 Y CB 2.513 40.987 38.460 0.023 0.000 1.199 53 Y HN 0.263 nan 8.280 nan 0.000 0.450 54 V N 4.160 124.144 119.914 0.116 0.000 2.461 54 V HA 0.310 4.432 4.120 0.003 0.000 0.275 54 V C 0.395 176.521 176.094 0.052 0.000 1.047 54 V CA -0.930 61.398 62.300 0.047 0.000 0.955 54 V CB 0.895 32.731 31.823 0.023 0.000 0.988 54 V HN 0.693 nan 8.190 nan 0.000 0.471 55 R N 2.554 123.042 120.500 -0.021 0.000 2.442 55 R HA 0.423 4.765 4.340 0.003 0.000 0.291 55 R C 0.540 176.839 176.300 -0.002 0.000 1.069 55 R CA 0.572 56.627 56.100 -0.076 0.000 1.022 55 R CB 0.831 30.962 30.300 -0.282 0.000 0.976 55 R HN 0.965 nan 8.270 nan 0.000 0.443 56 G N 2.436 111.295 108.800 0.099 0.000 3.234 56 G HA2 0.179 4.141 3.960 0.003 0.000 0.159 56 G HA3 0.179 4.141 3.960 0.003 0.000 0.159 56 G C -0.915 174.159 174.900 0.290 0.000 1.175 56 G CA -0.759 44.431 45.100 0.151 0.000 0.900 56 G HN 0.590 nan 8.290 nan 0.000 0.621 57 R N -0.246 120.392 120.500 0.230 0.000 2.485 57 R HA 0.008 4.350 4.340 0.003 0.000 0.304 57 R C -0.458 176.019 176.300 0.295 0.000 0.934 57 R CA -0.238 56.002 56.100 0.232 0.000 1.102 57 R CB -0.325 30.049 30.300 0.123 0.000 0.906 57 R HN 0.254 nan 8.270 nan 0.000 0.407 58 F N 5.894 125.911 119.950 0.111 0.000 2.543 58 F HA 0.062 4.591 4.527 0.003 0.000 0.375 58 F C 0.221 175.917 175.800 -0.174 0.000 1.075 58 F CA -0.009 57.845 58.000 -0.243 0.000 1.225 58 F CB 0.553 39.410 39.000 -0.239 0.000 1.099 58 F HN 0.547 nan 8.300 nan 0.000 0.561 59 L N 4.536 125.238 121.223 -0.868 0.000 2.425 59 L HA 0.452 4.794 4.340 0.003 0.000 0.215 59 L C 0.985 177.305 176.870 -0.916 0.000 1.065 59 L CA 0.436 54.888 54.840 -0.646 0.000 0.842 59 L CB -0.392 41.460 42.059 -0.344 0.000 1.033 59 L HN 0.866 nan 8.230 nan 0.000 0.474 60 G N 0.513 108.347 108.800 -1.610 0.000 2.352 60 G HA2 0.122 4.084 3.960 0.003 0.000 0.305 60 G HA3 0.122 4.084 3.960 0.003 0.000 0.305 60 G C -1.605 173.038 174.900 -0.428 0.000 1.537 60 G CA -0.843 43.637 45.100 -1.032 0.000 0.959 60 G HN 0.053 nan 8.290 nan 0.000 0.668 61 K N -0.847 119.579 120.400 0.044 0.000 2.106 61 K HA 0.868 5.190 4.320 0.003 0.000 0.246 61 K C 0.202 176.843 176.600 0.068 0.000 0.987 61 K CA -0.492 55.885 56.287 0.150 0.000 0.904 61 K CB 2.341 34.983 32.500 0.237 0.000 1.071 61 K HN 1.709 nan 8.250 nan 0.000 0.453 62 G N 0.137 108.980 108.800 0.072 0.000 2.167 62 G HA2 0.472 4.434 3.960 0.003 0.000 0.300 62 G HA3 0.472 4.434 3.960 0.003 0.000 0.300 62 G C 0.204 175.084 174.900 -0.034 0.000 1.842 62 G CA -0.114 45.000 45.100 0.022 0.000 1.035 62 G HN 1.025 nan 8.290 nan 0.000 0.489 63 G N 1.870 110.631 108.800 -0.065 0.000 2.720 63 G HA2 -0.234 3.728 3.960 0.003 0.000 0.293 63 G HA3 -0.234 3.728 3.960 0.003 0.000 0.293 63 G C 1.199 176.076 174.900 -0.039 0.000 1.256 63 G CA 1.201 46.198 45.100 -0.172 0.000 0.974 63 G HN 1.752 nan 8.290 nan 0.000 0.551 64 F N 1.332 121.311 119.950 0.048 0.000 2.727 64 F HA 0.791 5.320 4.527 0.003 0.000 0.302 64 F C 1.004 176.846 175.800 0.071 0.000 1.097 64 F CA 0.218 58.246 58.000 0.048 0.000 1.330 64 F CB 0.185 39.198 39.000 0.022 0.000 1.084 64 F HN 0.719 nan 8.300 nan 0.000 0.578 65 A N 1.420 124.524 122.820 0.473 0.000 2.355 65 A HA 0.675 4.997 4.320 0.003 0.000 0.324 65 A C -0.700 177.027 177.584 0.239 0.000 1.117 65 A CA -0.922 51.326 52.037 0.352 0.000 0.785 65 A CB 1.239 20.463 19.000 0.373 0.000 1.254 65 A HN 0.289 nan 8.150 nan 0.000 0.453 66 K N 0.326 120.870 120.400 0.241 0.000 2.164 66 K HA 0.574 4.895 4.320 0.003 0.000 0.258 66 K C -1.309 175.368 176.600 0.128 0.000 0.951 66 K CA -0.431 55.992 56.287 0.227 0.000 0.844 66 K CB 1.795 34.484 32.500 0.315 0.000 1.099 66 K HN 0.658 nan 8.250 nan 0.000 0.435 67 C N 2.493 121.729 119.300 -0.107 0.000 2.351 67 C HA 0.604 5.065 4.460 0.003 0.000 0.326 67 C C -0.792 173.978 174.990 -0.366 0.000 1.272 67 C CA -0.857 58.084 59.018 -0.128 0.000 1.650 67 C CB -0.647 27.010 27.740 -0.138 0.000 2.257 67 C HN 0.634 nan 8.230 nan 0.000 0.505 68 F N 0.670 120.650 119.950 0.051 0.000 2.577 68 F HA 0.404 4.932 4.527 0.003 0.000 0.318 68 F C 0.422 176.242 175.800 0.033 0.000 1.065 68 F CA -0.852 57.188 58.000 0.068 0.000 0.929 68 F CB 0.929 39.995 39.000 0.111 0.000 1.237 68 F HN 0.514 nan 8.300 nan 0.000 0.468 69 E N 2.989 123.318 120.200 0.216 0.000 2.415 69 E HA 0.287 4.638 4.350 0.003 0.000 0.263 69 E C -0.656 176.055 176.600 0.186 0.000 0.995 69 E CA 0.032 56.524 56.400 0.153 0.000 0.915 69 E CB 0.709 30.471 29.700 0.103 0.000 0.951 69 E HN 0.484 nan 8.360 nan 0.000 0.449 70 I N -1.017 119.660 120.570 0.178 0.000 2.569 70 I HA 0.504 4.675 4.170 0.003 0.000 0.296 70 I C -0.627 175.655 176.117 0.275 0.000 1.028 70 I CA -0.905 60.516 61.300 0.202 0.000 1.082 70 I CB 2.250 40.342 38.000 0.152 0.000 1.264 70 I HN 0.141 nan 8.210 nan 0.000 0.429 71 S N 3.230 119.083 115.700 0.256 0.000 2.449 71 S HA 0.265 4.737 4.470 0.003 0.000 0.310 71 S C -0.651 174.088 174.600 0.231 0.000 1.096 71 S CA -0.639 57.685 58.200 0.207 0.000 1.095 71 S CB 1.336 64.589 63.200 0.088 0.000 1.007 71 S HN 0.734 nan 8.310 nan 0.000 0.474 72 D N 2.108 122.638 120.400 0.218 0.000 2.401 72 D HA 0.165 4.807 4.640 0.003 0.000 0.254 72 D C 1.100 177.355 176.300 -0.075 0.000 1.192 72 D CA -0.124 53.843 54.000 -0.055 0.000 0.885 72 D CB 1.209 42.017 40.800 0.014 0.000 1.147 72 D HN 0.598 nan 8.370 nan 0.000 0.478 73 A N 4.618 127.352 122.820 -0.144 0.000 2.019 73 A HA -0.167 4.154 4.320 0.003 0.000 0.219 73 A C 1.596 179.130 177.584 -0.083 0.000 1.164 73 A CA 1.220 53.200 52.037 -0.095 0.000 0.644 73 A CB 0.072 19.006 19.000 -0.109 0.000 0.805 73 A HN 0.636 nan 8.150 nan 0.000 0.449 74 D N -0.843 119.495 120.400 -0.103 0.000 2.214 74 D HA -0.078 4.564 4.640 0.003 0.000 0.217 74 D C 2.276 178.544 176.300 -0.054 0.000 0.973 74 D CA 2.065 56.018 54.000 -0.077 0.000 0.880 74 D CB -0.868 39.878 40.800 -0.089 0.000 1.031 74 D HN 0.562 nan 8.370 nan 0.000 0.468 75 T N -1.056 113.469 114.554 -0.048 0.000 3.023 75 T HA -0.052 4.300 4.350 0.003 0.000 0.266 75 T C 1.003 175.689 174.700 -0.024 0.000 1.093 75 T CA 0.687 62.772 62.100 -0.025 0.000 1.129 75 T CB 0.138 69.006 68.868 -0.000 0.000 0.899 75 T HN -0.078 nan 8.240 nan 0.000 0.491 76 K N 0.175 120.562 120.400 -0.023 0.000 3.500 76 K HA -0.129 4.193 4.320 0.003 0.000 0.313 76 K C -0.254 176.317 176.600 -0.048 0.000 1.338 76 K CA 0.800 57.072 56.287 -0.025 0.000 0.963 76 K CB -2.063 30.420 32.500 -0.029 0.000 1.267 76 K HN 0.691 nan 8.250 nan 0.000 0.448 77 E N 0.918 121.084 120.200 -0.057 0.000 2.392 77 E HA 0.209 4.560 4.350 0.003 0.000 0.264 77 E C 0.014 176.424 176.600 -0.317 0.000 1.024 77 E CA -0.036 56.236 56.400 -0.214 0.000 0.903 77 E CB 0.920 30.486 29.700 -0.224 0.000 0.963 77 E HN -0.057 nan 8.360 nan 0.000 0.432 78 V N 4.235 123.841 119.914 -0.513 0.000 2.513 78 V HA 0.465 4.587 4.120 0.003 0.000 0.299 78 V C -0.522 175.153 176.094 -0.698 0.000 1.035 78 V CA -0.508 61.565 62.300 -0.380 0.000 0.889 78 V CB 0.648 32.377 31.823 -0.158 0.000 0.988 78 V HN 0.487 nan 8.190 nan 0.000 0.440 79 F N 0.987 120.949 119.950 0.020 0.000 2.650 79 F HA 0.793 5.321 4.527 0.002 0.000 0.320 79 F C 0.346 176.140 175.800 -0.009 0.000 1.091 79 F CA -1.052 56.944 58.000 -0.006 0.000 0.962 79 F CB 1.672 40.647 39.000 -0.042 0.000 1.363 79 F HN 0.515 nan 8.300 nan 0.000 0.482 80 A N 0.649 123.584 122.820 0.192 0.000 2.309 80 A HA 0.611 4.932 4.320 0.003 0.000 0.290 80 A C 0.068 177.690 177.584 0.063 0.000 1.206 80 A CA -0.172 51.914 52.037 0.082 0.000 0.850 80 A CB -0.394 18.605 19.000 -0.002 0.000 1.118 80 A HN 0.913 nan 8.150 nan 0.000 0.523 81 G N 1.931 110.779 108.800 0.080 0.000 2.347 81 G HA2 0.473 4.435 3.960 0.003 0.000 0.314 81 G HA3 0.473 4.435 3.960 0.003 0.000 0.314 81 G C -0.213 174.756 174.900 0.115 0.000 1.126 81 G CA -0.520 44.609 45.100 0.048 0.000 0.929 81 G HN 0.784 nan 8.290 nan 0.000 0.441 82 K N 3.322 123.758 120.400 0.060 0.000 2.234 82 K HA 0.522 4.843 4.320 0.003 0.000 0.277 82 K C -0.586 176.072 176.600 0.097 0.000 1.038 82 K CA -0.602 55.741 56.287 0.094 0.000 0.888 82 K CB 0.670 33.215 32.500 0.073 0.000 1.091 82 K HN 0.371 nan 8.250 nan 0.000 0.467 83 I N 5.187 125.849 120.570 0.152 0.000 2.410 83 I HA 0.233 4.404 4.170 0.003 0.000 0.286 83 I C -0.969 175.206 176.117 0.097 0.000 1.009 83 I CA -1.156 60.198 61.300 0.089 0.000 1.111 83 I CB 1.915 39.998 38.000 0.137 0.000 1.262 83 I HN 0.274 nan 8.210 nan 0.000 0.443 84 V N 8.152 128.064 119.914 -0.004 0.000 2.409 84 V HA 0.383 4.505 4.120 0.003 0.000 0.291 84 V C -2.306 173.803 176.094 0.025 0.000 1.020 84 V CA -1.920 60.366 62.300 -0.025 0.000 0.848 84 V CB 1.593 33.235 31.823 -0.301 0.000 0.990 84 V HN 0.516 nan 8.190 nan 0.000 0.430 85 P HA 0.316 nan 4.420 nan 0.000 0.280 85 P C 0.338 177.507 177.300 -0.217 0.000 1.244 85 P CA -0.404 62.640 63.100 -0.095 0.000 0.784 85 P CB 1.033 32.724 31.700 -0.014 0.000 0.913 86 K N 1.273 121.485 120.400 -0.312 0.000 2.148 86 K HA -0.103 4.219 4.320 0.003 0.000 0.204 86 K C 1.980 178.474 176.600 -0.177 0.000 1.050 86 K CA 1.713 57.860 56.287 -0.234 0.000 0.942 86 K CB -0.390 31.977 32.500 -0.221 0.000 0.724 86 K HN 0.530 nan 8.250 nan 0.000 0.446 87 S N 1.280 116.873 115.700 -0.179 0.000 2.423 87 S HA -0.174 4.298 4.470 0.003 0.000 0.238 87 S C 1.752 176.309 174.600 -0.072 0.000 1.028 87 S CA 1.175 59.308 58.200 -0.112 0.000 1.000 87 S CB -0.457 62.682 63.200 -0.102 0.000 0.797 87 S HN 0.252 nan 8.310 nan 0.000 0.487 88 L N -0.433 120.747 121.223 -0.072 0.000 2.554 88 L HA 0.282 4.624 4.340 0.003 0.000 0.225 88 L C 0.871 177.698 176.870 -0.072 0.000 1.104 88 L CA -0.007 54.817 54.840 -0.027 0.000 0.866 88 L CB -0.129 41.957 42.059 0.045 0.000 1.047 88 L HN 0.250 nan 8.230 nan 0.000 0.468 89 L N 0.847 121.985 121.223 -0.141 0.000 2.672 89 L HA 0.106 4.447 4.340 0.003 0.000 0.236 89 L C 0.304 177.108 176.870 -0.110 0.000 1.186 89 L CA 0.207 54.948 54.840 -0.165 0.000 0.977 89 L CB -0.620 41.312 42.059 -0.212 0.000 1.203 89 L HN 0.088 nan 8.230 nan 0.000 0.448 90 L N 1.096 122.270 121.223 -0.082 0.000 2.505 90 L HA 0.096 4.438 4.340 0.003 0.000 0.279 90 L C 0.728 177.563 176.870 -0.057 0.000 1.211 90 L CA 0.426 55.231 54.840 -0.058 0.000 1.059 90 L CB -1.440 40.595 42.059 -0.040 0.000 1.340 90 L HN 0.233 nan 8.230 nan 0.000 0.447 91 K N 1.764 122.129 120.400 -0.058 0.000 1.860 91 K HA -0.273 4.049 4.320 0.003 0.000 0.320 91 K C -1.584 174.970 176.600 -0.076 0.000 1.716 91 K CA 0.997 57.256 56.287 -0.047 0.000 0.609 91 K CB -2.357 30.135 32.500 -0.015 0.000 0.915 91 K HN 0.218 nan 8.250 nan 0.000 0.766 92 P HA -0.155 nan 4.420 nan 0.000 0.199 92 P C 1.453 178.765 177.300 0.021 0.000 1.085 92 P CA 2.502 65.624 63.100 0.036 0.000 0.924 92 P CB -0.385 31.395 31.700 0.133 0.000 0.736 93 H N -1.451 117.639 119.070 0.034 0.000 2.457 93 H HA -0.085 4.473 4.556 0.003 0.000 0.297 93 H C 1.831 177.208 175.328 0.082 0.000 1.092 93 H CA 1.073 57.147 56.048 0.044 0.000 1.309 93 H CB -0.876 28.906 29.762 0.032 0.000 1.382 93 H HN 0.117 nan 8.280 nan 0.000 0.535 94 Q N 0.692 120.228 119.800 -0.440 0.000 2.123 94 Q HA -0.032 4.310 4.340 0.003 0.000 0.196 94 Q C 2.460 178.452 176.000 -0.013 0.000 0.958 94 Q CA 0.952 56.683 55.803 -0.119 0.000 0.841 94 Q CB -0.229 28.424 28.738 -0.142 0.000 0.915 94 Q HN 0.572 nan 8.270 nan 0.000 0.455 95 R N 1.175 121.623 120.500 -0.086 0.000 2.082 95 R HA -0.131 4.211 4.340 0.003 0.000 0.234 95 R C 1.641 177.915 176.300 -0.044 0.000 1.136 95 R CA 1.525 57.576 56.100 -0.082 0.000 0.935 95 R CB 0.091 30.349 30.300 -0.070 0.000 0.842 95 R HN 0.216 nan 8.270 nan 0.000 0.430 96 E N 0.073 120.266 120.200 -0.011 0.000 2.435 96 E HA -0.125 4.227 4.350 0.003 0.000 0.195 96 E C 1.662 178.279 176.600 0.029 0.000 1.029 96 E CA 0.329 56.730 56.400 0.002 0.000 0.865 96 E CB 0.174 29.879 29.700 0.008 0.000 0.833 96 E HN 0.348 nan 8.360 nan 0.000 0.510 97 K N 0.932 121.373 120.400 0.068 0.000 2.283 97 K HA -0.115 4.206 4.320 0.003 0.000 0.202 97 K C 2.093 178.787 176.600 0.155 0.000 1.048 97 K CA 0.661 57.020 56.287 0.121 0.000 0.948 97 K CB 0.071 32.676 32.500 0.174 0.000 0.742 97 K HN -0.010 nan 8.250 nan 0.000 0.458 98 M N -0.139 119.517 119.600 0.094 0.000 2.193 98 M HA -0.054 4.428 4.480 0.003 0.000 0.265 98 M C 2.135 178.414 176.300 -0.034 0.000 1.071 98 M CA 1.515 56.822 55.300 0.011 0.000 1.140 98 M CB -0.152 32.336 32.600 -0.187 0.000 1.369 98 M HN 0.074 nan 8.290 nan 0.000 0.423 99 S N -0.403 115.268 115.700 -0.048 0.000 2.357 99 S HA -0.111 4.361 4.470 0.003 0.000 0.221 99 S C 1.953 176.508 174.600 -0.075 0.000 1.031 99 S CA 1.553 59.706 58.200 -0.079 0.000 0.982 99 S CB -0.305 62.865 63.200 -0.050 0.000 0.853 99 S HN 0.553 nan 8.310 nan 0.000 0.458 100 M N 2.128 121.710 119.600 -0.029 0.000 2.117 100 M HA 0.012 4.494 4.480 0.003 0.000 0.262 100 M C 1.917 178.207 176.300 -0.017 0.000 1.065 100 M CA 1.974 57.261 55.300 -0.022 0.000 1.114 100 M CB -0.842 31.760 32.600 0.004 0.000 1.361 100 M HN 0.514 nan 8.290 nan 0.000 0.408 101 E N -0.247 119.970 120.200 0.029 0.000 2.051 101 E HA -0.215 4.137 4.350 0.003 0.000 0.192 101 E C 1.989 178.614 176.600 0.042 0.000 0.991 101 E CA 1.819 58.273 56.400 0.091 0.000 0.799 101 E CB -0.307 29.494 29.700 0.169 0.000 0.748 101 E HN 0.633 nan 8.360 nan 0.000 0.449 102 I N 1.170 121.702 120.570 -0.062 0.000 2.179 102 I HA -0.284 3.888 4.170 0.003 0.000 0.242 102 I C 2.822 178.714 176.117 -0.376 0.000 1.088 102 I CA 1.363 62.520 61.300 -0.239 0.000 1.357 102 I CB -0.400 37.306 38.000 -0.489 0.000 1.051 102 I HN 0.240 nan 8.210 nan 0.000 0.409 103 S N 1.238 116.778 115.700 -0.266 0.000 2.370 103 S HA -0.194 4.277 4.470 0.003 0.000 0.226 103 S C 2.016 176.490 174.600 -0.211 0.000 1.033 103 S CA 1.227 59.296 58.200 -0.217 0.000 1.011 103 S CB -0.848 62.277 63.200 -0.125 0.000 0.852 103 S HN 0.402 nan 8.310 nan 0.000 0.457 104 I N 1.098 121.568 120.570 -0.167 0.000 2.163 104 I HA -0.149 4.023 4.170 0.003 0.000 0.240 104 I C 2.827 178.768 176.117 -0.295 0.000 1.081 104 I CA 1.894 63.086 61.300 -0.180 0.000 1.353 104 I CB -0.547 37.389 38.000 -0.108 0.000 1.054 104 I HN 0.448 nan 8.210 nan 0.000 0.407 105 H N 1.541 120.340 119.070 -0.452 0.000 2.353 105 H HA -0.193 4.365 4.556 0.002 0.000 0.300 105 H C 2.448 177.393 175.328 -0.637 0.000 1.090 105 H CA 1.488 57.200 56.048 -0.561 0.000 1.327 105 H CB 0.125 29.770 29.762 -0.195 0.000 1.383 105 H HN 0.221 nan 8.280 nan 0.000 0.508 106 R N 0.554 120.488 120.500 -0.943 0.000 2.193 106 R HA -0.077 4.265 4.340 0.003 0.000 0.229 106 R C 2.046 178.118 176.300 -0.379 0.000 1.110 106 R CA 1.456 56.861 56.100 -1.158 0.000 0.988 106 R CB -0.393 29.173 30.300 -1.224 0.000 0.871 106 R HN 0.290 nan 8.270 nan 0.000 0.458 107 S N 0.362 115.910 115.700 -0.253 0.000 2.562 107 S HA 0.139 4.611 4.470 0.003 0.000 0.221 107 S C 0.842 175.435 174.600 -0.012 0.000 0.975 107 S CA -0.329 57.808 58.200 -0.105 0.000 0.918 107 S CB -0.098 63.042 63.200 -0.100 0.000 0.772 107 S HN 0.226 nan 8.310 nan 0.000 0.531 108 L N 1.575 122.800 121.223 0.002 0.000 2.334 108 L HA 0.804 5.146 4.340 0.003 0.000 0.275 108 L C -0.213 176.766 176.870 0.181 0.000 1.036 108 L CA -0.753 54.190 54.840 0.171 0.000 0.807 108 L CB 1.721 43.841 42.059 0.101 0.000 1.231 108 L HN 0.220 nan 8.230 nan 0.000 0.438 109 A N 2.408 125.349 122.820 0.201 0.000 2.550 109 A HA 0.595 4.917 4.320 0.003 0.000 0.282 109 A C -1.365 176.096 177.584 -0.204 0.000 1.071 109 A CA -0.379 51.679 52.037 0.035 0.000 0.838 109 A CB 0.671 19.708 19.000 0.061 0.000 1.361 109 A HN 0.822 nan 8.150 nan 0.000 0.408 110 H N 1.501 120.361 119.070 -0.350 0.000 3.094 110 H HA 0.240 4.798 4.556 0.004 0.000 0.346 110 H C 0.386 175.567 175.328 -0.244 0.000 1.238 110 H CA -0.025 55.729 56.048 -0.490 0.000 1.209 110 H CB 1.863 31.049 29.762 -0.960 0.000 1.911 110 H HN 0.772 nan 8.280 nan 0.000 0.540 111 Q N 1.388 120.745 119.800 -0.737 0.000 2.197 111 Q HA -0.154 4.188 4.340 0.003 0.000 0.207 111 Q C 0.020 175.743 176.000 -0.462 0.000 0.984 111 Q CA 1.614 57.071 55.803 -0.578 0.000 0.869 111 Q CB 0.154 28.442 28.738 -0.751 0.000 0.906 111 Q HN 0.529 nan 8.270 nan 0.000 0.426 112 H N -1.009 118.166 119.070 0.174 0.000 2.475 112 H HA 0.318 4.875 4.556 0.003 0.000 0.276 112 H C -0.984 174.494 175.328 0.249 0.000 1.126 112 H CA -0.080 56.105 56.048 0.228 0.000 1.023 112 H CB 0.669 30.555 29.762 0.206 0.000 1.669 112 H HN -0.035 nan 8.280 nan 0.000 0.573 113 V N 1.430 121.527 119.914 0.305 0.000 2.656 113 V HA 0.135 4.257 4.120 0.003 0.000 0.307 113 V C 0.446 176.729 176.094 0.314 0.000 1.051 113 V CA -0.963 61.539 62.300 0.337 0.000 0.893 113 V CB 3.001 35.022 31.823 0.330 0.000 0.999 113 V HN -0.033 nan 8.190 nan 0.000 0.426 114 V N 3.777 123.932 119.914 0.401 0.000 2.584 114 V HA 0.146 4.267 4.120 0.003 0.000 0.303 114 V C 1.292 177.615 176.094 0.383 0.000 1.035 114 V CA 0.715 63.236 62.300 0.368 0.000 1.172 114 V CB 0.576 32.635 31.823 0.393 0.000 0.896 114 V HN 1.048 nan 8.190 nan 0.000 0.486 115 G N 4.245 113.150 108.800 0.174 0.000 2.398 115 G HA2 0.298 4.259 3.960 0.003 0.000 0.246 115 G HA3 0.298 4.259 3.960 0.003 0.000 0.246 115 G C -0.818 173.958 174.900 -0.207 0.000 1.289 115 G CA -0.251 44.839 45.100 -0.016 0.000 0.869 115 G HN 0.599 nan 8.290 nan 0.000 0.543 116 F N 2.772 122.477 119.950 -0.408 0.000 2.404 116 F HA 0.419 4.948 4.527 0.002 0.000 0.354 116 F C 1.030 176.564 175.800 -0.442 0.000 1.122 116 F CA -0.764 56.966 58.000 -0.450 0.000 1.080 116 F CB 1.233 39.995 39.000 -0.396 0.000 1.131 116 F HN 0.573 nan 8.300 nan 0.000 0.471 117 H N 3.636 122.460 119.070 -0.411 0.000 2.729 117 H HA 0.431 4.988 4.556 0.002 0.000 0.263 117 H C 0.904 176.083 175.328 -0.249 0.000 0.961 117 H CA 0.712 56.609 56.048 -0.253 0.000 1.217 117 H CB 0.966 30.502 29.762 -0.377 0.000 1.447 117 H HN 0.737 nan 8.280 nan 0.000 0.496 118 G N 0.520 109.045 108.800 -0.458 0.000 2.341 118 G HA2 0.304 4.265 3.960 0.003 0.000 0.293 118 G HA3 0.304 4.265 3.960 0.003 0.000 0.293 118 G C -1.885 172.985 174.900 -0.050 0.000 1.298 118 G CA -0.558 44.506 45.100 -0.059 0.000 0.868 118 G HN 0.184 nan 8.290 nan 0.000 0.540 119 F N -1.029 118.979 119.950 0.098 0.000 2.654 119 F HA 0.899 5.428 4.527 0.002 0.000 0.308 119 F C -0.934 175.042 175.800 0.294 0.000 1.108 119 F CA -1.579 56.469 58.000 0.081 0.000 0.957 119 F CB 1.588 40.673 39.000 0.141 0.000 1.309 119 F HN 1.068 nan 8.300 nan 0.000 0.446 120 F N -0.470 119.559 119.950 0.131 0.000 2.831 120 F HA 0.808 5.336 4.527 0.002 0.000 0.318 120 F C -1.680 174.308 175.800 0.312 0.000 1.174 120 F CA -1.104 56.949 58.000 0.088 0.000 0.918 120 F CB 1.707 40.738 39.000 0.052 0.000 1.364 120 F HN 0.797 nan 8.300 nan 0.000 0.475 121 E N 0.083 120.550 120.200 0.445 0.000 2.390 121 E HA 0.476 4.827 4.350 0.003 0.000 0.277 121 E C -2.175 174.678 176.600 0.423 0.000 0.939 121 E CA -0.893 55.683 56.400 0.293 0.000 0.769 121 E CB 2.893 32.661 29.700 0.113 0.000 1.251 121 E HN 0.664 nan 8.360 nan 0.000 0.450 122 D N 0.812 121.454 120.400 0.404 0.000 2.627 122 D HA 0.192 4.834 4.640 0.003 0.000 0.259 122 D C 0.458 176.835 176.300 0.129 0.000 1.164 122 D CA -0.676 53.511 54.000 0.311 0.000 1.087 122 D CB 0.061 41.117 40.800 0.425 0.000 1.217 122 D HN 0.347 nan 8.370 nan 0.000 0.630 123 N N -0.453 118.301 118.700 0.090 0.000 2.453 123 N HA -0.074 4.668 4.740 0.003 0.000 0.183 123 N C 0.234 175.691 175.510 -0.089 0.000 1.041 123 N CA 0.822 53.876 53.050 0.006 0.000 0.900 123 N CB 0.086 38.580 38.487 0.011 0.000 0.961 123 N HN 0.421 nan 8.380 nan 0.000 0.443 124 D N -1.122 119.192 120.400 -0.142 0.000 2.463 124 D HA 0.117 4.758 4.640 0.003 0.000 0.237 124 D C 0.046 175.876 176.300 -0.783 0.000 1.013 124 D CA 0.430 54.142 54.000 -0.480 0.000 0.910 124 D CB 0.491 40.934 40.800 -0.596 0.000 1.080 124 D HN 0.044 nan 8.370 nan 0.000 0.498 125 F N 0.367 120.175 119.950 -0.237 0.000 2.598 125 F HA 0.456 4.984 4.527 0.003 0.000 0.327 125 F C 0.040 175.402 175.800 -0.731 0.000 1.057 125 F CA -1.191 56.491 58.000 -0.530 0.000 0.957 125 F CB 1.723 40.253 39.000 -0.784 0.000 1.278 125 F HN -0.438 nan 8.300 nan 0.000 0.484 126 V N 1.990 121.608 119.914 -0.494 0.000 2.459 126 V HA 0.425 4.546 4.120 0.003 0.000 0.295 126 V C -0.986 174.714 176.094 -0.657 0.000 1.029 126 V CA -0.811 61.206 62.300 -0.472 0.000 0.874 126 V CB 1.347 33.031 31.823 -0.231 0.000 0.985 126 V HN 0.462 nan 8.190 nan 0.000 0.438 127 F N 3.459 123.233 119.950 -0.293 0.000 2.467 127 F HA 0.675 5.203 4.527 0.003 0.000 0.336 127 F C -0.050 175.482 175.800 -0.447 0.000 1.123 127 F CA -0.931 56.766 58.000 -0.506 0.000 0.964 127 F CB 1.806 40.143 39.000 -1.105 0.000 1.136 127 F HN 0.146 nan 8.300 nan 0.000 0.447 128 V N 4.051 123.892 119.914 -0.123 0.000 2.448 128 V HA 0.464 4.585 4.120 0.003 0.000 0.295 128 V C -0.462 175.490 176.094 -0.236 0.000 1.025 128 V CA -0.916 61.294 62.300 -0.150 0.000 0.859 128 V CB 1.782 33.567 31.823 -0.064 0.000 0.988 128 V HN 0.500 nan 8.190 nan 0.000 0.431 129 V N 6.870 126.562 119.914 -0.370 0.000 2.333 129 V HA 0.492 4.614 4.120 0.003 0.000 0.274 129 V C -0.078 175.802 176.094 -0.356 0.000 1.028 129 V CA -0.192 61.877 62.300 -0.385 0.000 0.851 129 V CB 1.011 32.523 31.823 -0.517 0.000 1.000 129 V HN 0.634 nan 8.190 nan 0.000 0.456 130 L N 2.752 123.901 121.223 -0.124 0.000 2.301 130 L HA 0.564 4.905 4.340 0.003 0.000 0.264 130 L C 0.425 177.472 176.870 0.296 0.000 1.016 130 L CA -0.808 54.019 54.840 -0.022 0.000 0.821 130 L CB 2.087 44.113 42.059 -0.054 0.000 1.346 130 L HN 0.573 nan 8.230 nan 0.000 0.429 131 E N 1.657 122.039 120.200 0.303 0.000 2.585 131 E HA -0.018 4.334 4.350 0.003 0.000 0.252 131 E C -0.888 175.802 176.600 0.150 0.000 0.981 131 E CA -0.483 56.118 56.400 0.335 0.000 0.943 131 E CB 0.761 30.605 29.700 0.240 0.000 0.923 131 E HN 0.278 nan 8.360 nan 0.000 0.486 132 L N 6.502 127.794 121.223 0.115 0.000 2.361 132 L HA 0.136 4.477 4.340 0.003 0.000 0.278 132 L C -1.108 175.771 176.870 0.016 0.000 1.113 132 L CA -0.147 54.708 54.840 0.025 0.000 0.849 132 L CB 0.361 42.415 42.059 -0.009 0.000 1.155 132 L HN 0.587 nan 8.230 nan 0.000 0.452 133 C N 6.061 125.358 119.300 -0.004 0.000 2.225 133 C HA 0.391 4.853 4.460 0.003 0.000 0.323 133 C C 1.596 176.619 174.990 0.055 0.000 1.164 133 C CA -0.665 58.383 59.018 0.049 0.000 1.565 133 C CB 0.032 27.831 27.740 0.099 0.000 2.124 133 C HN 0.868 nan 8.230 nan 0.000 0.461 134 R N 0.988 121.519 120.500 0.050 0.000 2.307 134 R HA 0.051 4.393 4.340 0.003 0.000 0.199 134 R C 1.182 177.516 176.300 0.056 0.000 1.000 134 R CA 0.517 56.640 56.100 0.038 0.000 1.023 134 R CB 0.125 30.439 30.300 0.024 0.000 0.908 134 R HN 0.483 nan 8.270 nan 0.000 0.473 135 R N 1.040 121.591 120.500 0.085 0.000 2.694 135 R HA 0.189 4.531 4.340 0.003 0.000 0.334 135 R C 0.162 176.521 176.300 0.099 0.000 1.143 135 R CA -0.244 55.908 56.100 0.087 0.000 1.073 135 R CB -0.112 30.247 30.300 0.097 0.000 1.366 135 R HN 0.114 nan 8.270 nan 0.000 0.577 136 R N -0.630 119.941 120.500 0.118 0.000 3.895 136 R HA -0.214 4.128 4.340 0.003 0.000 0.431 136 R C 0.446 176.851 176.300 0.175 0.000 0.241 136 R CA 1.500 57.684 56.100 0.140 0.000 1.369 136 R CB -1.982 28.358 30.300 0.066 0.000 1.017 136 R HN 0.477 nan 8.270 nan 0.000 0.556 137 S N -1.237 114.489 115.700 0.043 0.000 2.720 137 S HA 0.616 5.088 4.470 0.003 0.000 0.287 137 S C 1.254 175.779 174.600 -0.124 0.000 1.168 137 S CA -0.664 57.474 58.200 -0.102 0.000 0.832 137 S CB 1.544 64.555 63.200 -0.314 0.000 1.166 137 S HN 0.465 nan 8.310 nan 0.000 0.493 138 L N 0.550 121.655 121.223 -0.196 0.000 2.265 138 L HA -0.023 4.318 4.340 0.003 0.000 0.215 138 L C 2.273 179.085 176.870 -0.096 0.000 1.117 138 L CA 0.666 55.388 54.840 -0.197 0.000 0.782 138 L CB -0.650 41.261 42.059 -0.247 0.000 0.914 138 L HN 0.667 nan 8.230 nan 0.000 0.441 139 L N 0.275 121.441 121.223 -0.095 0.000 2.017 139 L HA -0.206 4.135 4.340 0.003 0.000 0.208 139 L C 2.322 179.211 176.870 0.032 0.000 1.073 139 L CA 1.878 56.704 54.840 -0.023 0.000 0.745 139 L CB -0.400 41.624 42.059 -0.059 0.000 0.894 139 L HN 0.107 nan 8.230 nan 0.000 0.432 140 E N -0.623 119.575 120.200 -0.003 0.000 2.110 140 E HA -0.212 4.140 4.350 0.003 0.000 0.193 140 E C 1.994 178.598 176.600 0.008 0.000 0.988 140 E CA 1.397 57.801 56.400 0.006 0.000 0.804 140 E CB -0.535 29.167 29.700 0.004 0.000 0.745 140 E HN 0.453 nan 8.360 nan 0.000 0.458 141 L N 0.121 121.343 121.223 -0.002 0.000 2.017 141 L HA -0.202 4.140 4.340 0.003 0.000 0.208 141 L C 2.311 179.195 176.870 0.023 0.000 1.073 141 L CA 2.165 57.004 54.840 -0.002 0.000 0.745 141 L CB -0.580 41.448 42.059 -0.051 0.000 0.894 141 L HN 0.244 nan 8.230 nan 0.000 0.432 142 H N -0.349 118.693 119.070 -0.046 0.000 2.353 142 H HA -0.134 4.423 4.556 0.003 0.000 0.300 142 H C 2.110 177.432 175.328 -0.010 0.000 1.090 142 H CA 2.097 58.130 56.048 -0.024 0.000 1.327 142 H CB -0.040 29.707 29.762 -0.025 0.000 1.383 142 H HN 0.329 nan 8.280 nan 0.000 0.508 143 K N -0.072 120.275 120.400 -0.089 0.000 2.211 143 K HA -0.125 4.196 4.320 0.003 0.000 0.204 143 K C 2.266 178.788 176.600 -0.130 0.000 1.047 143 K CA 1.582 57.790 56.287 -0.131 0.000 0.935 143 K CB 0.046 32.535 32.500 -0.018 0.000 0.728 143 K HN 0.397 nan 8.250 nan 0.000 0.452 144 R N -0.432 120.016 120.500 -0.086 0.000 2.128 144 R HA 0.116 4.458 4.340 0.003 0.000 0.211 144 R C 2.084 178.344 176.300 -0.066 0.000 1.067 144 R CA 0.395 56.460 56.100 -0.059 0.000 1.010 144 R CB 0.229 30.514 30.300 -0.025 0.000 0.922 144 R HN -0.021 nan 8.270 nan 0.000 0.457 145 R N 0.232 120.686 120.500 -0.076 0.000 2.250 145 R HA 0.169 4.511 4.340 0.003 0.000 0.194 145 R C 0.522 176.777 176.300 -0.074 0.000 0.927 145 R CA 0.062 56.134 56.100 -0.046 0.000 1.052 145 R CB 0.309 30.610 30.300 0.003 0.000 1.055 145 R HN -0.011 nan 8.270 nan 0.000 0.537 146 K N -0.022 120.272 120.400 -0.177 0.000 1.751 146 K HA -0.232 4.090 4.320 0.003 0.000 0.134 146 K C 0.288 176.893 176.600 0.008 0.000 1.167 146 K CA 1.857 58.030 56.287 -0.191 0.000 0.330 146 K CB -1.933 30.492 32.500 -0.125 0.000 0.663 146 K HN 0.301 nan 8.250 nan 0.000 0.817 147 A N 2.470 125.310 122.820 0.032 0.000 2.492 147 A HA 0.438 4.760 4.320 0.003 0.000 0.254 147 A C 0.754 178.376 177.584 0.063 0.000 1.091 147 A CA -0.033 52.043 52.037 0.065 0.000 0.768 147 A CB -0.328 18.707 19.000 0.057 0.000 1.028 147 A HN 0.308 nan 8.150 nan 0.000 0.498 148 L N 1.645 122.923 121.223 0.092 0.000 2.454 148 L HA 0.398 4.739 4.340 0.003 0.000 0.256 148 L C 1.390 178.314 176.870 0.090 0.000 1.136 148 L CA -0.629 54.273 54.840 0.103 0.000 0.804 148 L CB 0.667 42.824 42.059 0.163 0.000 1.181 148 L HN 0.861 nan 8.230 nan 0.000 0.469 149 T N -3.502 111.102 114.554 0.083 0.000 2.860 149 T HA 0.039 4.391 4.350 0.003 0.000 0.299 149 T C 0.824 175.585 174.700 0.101 0.000 1.045 149 T CA -0.494 61.652 62.100 0.077 0.000 1.071 149 T CB 1.299 70.203 68.868 0.060 0.000 0.985 149 T HN 0.746 nan 8.240 nan 0.000 0.537 150 E N 1.280 121.543 120.200 0.106 0.000 2.077 150 E HA -0.085 4.267 4.350 0.003 0.000 0.193 150 E C -0.784 175.885 176.600 0.115 0.000 0.989 150 E CA 1.016 57.501 56.400 0.141 0.000 0.800 150 E CB -0.987 28.800 29.700 0.145 0.000 0.746 150 E HN 0.578 nan 8.360 nan 0.000 0.452 151 P HA -0.149 nan 4.420 nan 0.000 0.216 151 P C 0.557 177.841 177.300 -0.028 0.000 1.150 151 P CA 1.357 64.460 63.100 0.005 0.000 0.837 151 P CB -0.008 31.738 31.700 0.076 0.000 0.786 152 E N -0.251 119.946 120.200 -0.005 0.000 2.077 152 E HA -0.158 4.194 4.350 0.003 0.000 0.193 152 E C 2.132 178.805 176.600 0.121 0.000 0.989 152 E CA 1.266 57.638 56.400 -0.047 0.000 0.800 152 E CB -0.636 29.090 29.700 0.044 0.000 0.746 152 E HN 0.152 nan 8.360 nan 0.000 0.452 153 A N 1.653 124.609 122.820 0.226 0.000 1.877 153 A HA -0.227 4.095 4.320 0.003 0.000 0.216 153 A C 2.135 179.933 177.584 0.357 0.000 1.186 153 A CA 1.647 53.883 52.037 0.330 0.000 0.620 153 A CB -0.516 18.650 19.000 0.277 0.000 0.822 153 A HN 0.086 nan 8.150 nan 0.000 0.443 154 R N -1.840 118.815 120.500 0.258 0.000 2.091 154 R HA -0.218 4.124 4.340 0.003 0.000 0.238 154 R C 2.113 178.515 176.300 0.171 0.000 1.136 154 R CA 2.064 58.228 56.100 0.107 0.000 0.959 154 R CB -0.536 29.566 30.300 -0.330 0.000 0.856 154 R HN 0.690 nan 8.270 nan 0.000 0.437 155 Y N -0.112 120.133 120.300 -0.093 0.000 2.145 155 Y HA -0.296 4.255 4.550 0.002 0.000 0.286 155 Y C 1.549 177.354 175.900 -0.158 0.000 1.145 155 Y CA 1.826 59.800 58.100 -0.210 0.000 1.148 155 Y CB -0.325 37.901 38.460 -0.389 0.000 0.981 155 Y HN 0.087 nan 8.280 nan 0.000 0.507 156 Y N 0.018 120.451 120.300 0.222 0.000 2.220 156 Y HA -0.156 4.396 4.550 0.003 0.000 0.291 156 Y C 2.344 178.250 175.900 0.010 0.000 1.129 156 Y CA 1.394 59.545 58.100 0.086 0.000 1.161 156 Y CB -0.776 37.785 38.460 0.168 0.000 0.997 156 Y HN 0.130 nan 8.280 nan 0.000 0.522 157 L N -0.506 120.898 121.223 0.301 0.000 2.093 157 L HA -0.187 4.155 4.340 0.003 0.000 0.208 157 L C 2.658 179.578 176.870 0.083 0.000 1.085 157 L CA 1.220 56.242 54.840 0.303 0.000 0.755 157 L CB -0.419 41.986 42.059 0.575 0.000 0.904 157 L HN 0.111 nan 8.230 nan 0.000 0.435 158 R N 0.094 120.584 120.500 -0.017 0.000 2.083 158 R HA -0.210 4.132 4.340 0.003 0.000 0.237 158 R C 2.315 178.347 176.300 -0.447 0.000 1.137 158 R CA 1.727 57.526 56.100 -0.502 0.000 0.951 158 R CB -0.108 29.986 30.300 -0.343 0.000 0.851 158 R HN 0.434 nan 8.270 nan 0.000 0.434 159 Q N 0.032 119.572 119.800 -0.433 0.000 2.084 159 Q HA -0.164 4.178 4.340 0.003 0.000 0.202 159 Q C 2.230 177.942 176.000 -0.480 0.000 0.978 159 Q CA 1.798 57.161 55.803 -0.733 0.000 0.844 159 Q CB -0.147 28.165 28.738 -0.710 0.000 0.898 159 Q HN 0.424 nan 8.270 nan 0.000 0.426 160 I N 0.094 120.527 120.570 -0.228 0.000 2.208 160 I HA -0.269 3.903 4.170 0.003 0.000 0.245 160 I C 2.202 178.228 176.117 -0.151 0.000 1.097 160 I CA 0.903 62.127 61.300 -0.127 0.000 1.363 160 I CB -0.286 37.682 38.000 -0.053 0.000 1.051 160 I HN 0.033 nan 8.210 nan 0.000 0.413 161 V N 0.743 120.535 119.914 -0.203 0.000 2.358 161 V HA -0.244 3.878 4.120 0.003 0.000 0.246 161 V C 2.359 178.329 176.094 -0.206 0.000 1.047 161 V CA 1.572 63.742 62.300 -0.216 0.000 1.035 161 V CB -0.452 31.177 31.823 -0.324 0.000 0.658 161 V HN 0.360 nan 8.190 nan 0.000 0.452 162 L N 0.354 121.445 121.223 -0.220 0.000 2.046 162 L HA -0.079 4.263 4.340 0.003 0.000 0.208 162 L C 2.616 179.451 176.870 -0.059 0.000 1.077 162 L CA 1.736 56.515 54.840 -0.102 0.000 0.747 162 L CB -1.008 41.023 42.059 -0.047 0.000 0.896 162 L HN 0.465 nan 8.230 nan 0.000 0.432 163 G N -1.304 107.474 108.800 -0.037 0.000 2.418 163 G HA2 -0.302 3.660 3.960 0.003 0.000 0.217 163 G HA3 -0.302 3.660 3.960 0.003 0.000 0.217 163 G C 1.772 176.636 174.900 -0.060 0.000 1.158 163 G CA 0.846 45.926 45.100 -0.033 0.000 0.771 163 G HN 0.460 nan 8.290 nan 0.000 0.545 164 C N -0.137 119.102 119.300 -0.102 0.000 2.457 164 C HA 0.042 4.504 4.460 0.003 0.000 0.278 164 C C 2.764 177.565 174.990 -0.315 0.000 1.309 164 C CA 1.459 60.362 59.018 -0.191 0.000 1.735 164 C CB -0.829 26.761 27.740 -0.250 0.000 1.992 164 C HN 0.608 nan 8.230 nan 0.000 0.493 165 Q N -0.972 118.691 119.800 -0.229 0.000 2.061 165 Q HA -0.298 4.044 4.340 0.003 0.000 0.204 165 Q C 2.074 178.018 176.000 -0.093 0.000 0.984 165 Q CA 2.474 58.180 55.803 -0.162 0.000 0.846 165 Q CB -0.596 28.084 28.738 -0.096 0.000 0.902 165 Q HN 0.857 nan 8.270 nan 0.000 0.421 166 Y N 0.734 120.894 120.300 -0.234 0.000 2.181 166 Y HA -0.229 4.323 4.550 0.003 0.000 0.288 166 Y C 1.724 177.573 175.900 -0.084 0.000 1.146 166 Y CA 1.693 59.661 58.100 -0.219 0.000 1.164 166 Y CB -0.238 37.871 38.460 -0.586 0.000 0.982 166 Y HN 0.119 nan 8.280 nan 0.000 0.515 167 L N -0.521 120.648 121.223 -0.090 0.000 2.012 167 L HA -0.294 4.047 4.340 0.003 0.000 0.210 167 L C 2.508 179.437 176.870 0.099 0.000 1.073 167 L CA 2.006 56.845 54.840 -0.002 0.000 0.748 167 L CB -0.981 41.219 42.059 0.235 0.000 0.891 167 L HN 0.397 nan 8.230 nan 0.000 0.431 168 H N -0.522 118.519 119.070 -0.048 0.000 2.387 168 H HA -0.120 4.437 4.556 0.003 0.000 0.299 168 H C 2.471 177.639 175.328 -0.268 0.000 1.090 168 H CA 0.810 56.771 56.048 -0.145 0.000 1.332 168 H CB 0.149 29.745 29.762 -0.276 0.000 1.386 168 H HN 0.237 nan 8.280 nan 0.000 0.516 169 R N 0.502 120.935 120.500 -0.112 0.000 2.148 169 R HA -0.034 4.307 4.340 0.003 0.000 0.227 169 R C 1.200 177.410 176.300 -0.151 0.000 1.103 169 R CA 0.728 56.739 56.100 -0.147 0.000 0.983 169 R CB 0.151 30.380 30.300 -0.119 0.000 0.874 169 R HN 0.355 nan 8.270 nan 0.000 0.451 170 N N 0.586 119.158 118.700 -0.212 0.000 2.268 170 N HA 0.068 4.810 4.740 0.003 0.000 0.204 170 N C -0.402 175.081 175.510 -0.044 0.000 1.124 170 N CA 0.100 53.039 53.050 -0.186 0.000 0.838 170 N CB 0.658 38.915 38.487 -0.383 0.000 0.994 170 N HN 0.055 nan 8.380 nan 0.000 0.489 171 R N -0.996 119.545 120.500 0.070 0.000 3.872 171 R HA -0.108 4.234 4.340 0.003 0.000 0.341 171 R C -0.858 175.573 176.300 0.218 0.000 1.172 171 R CA 0.288 56.531 56.100 0.240 0.000 0.901 171 R CB -1.986 28.387 30.300 0.122 0.000 1.422 171 R HN -0.071 nan 8.270 nan 0.000 0.523 172 V N 2.039 122.090 119.914 0.227 0.000 2.394 172 V HA 0.429 4.551 4.120 0.003 0.000 0.282 172 V C 0.612 176.885 176.094 0.299 0.000 1.031 172 V CA -0.498 61.909 62.300 0.179 0.000 0.881 172 V CB 1.609 33.515 31.823 0.138 0.000 0.982 172 V HN 0.128 nan 8.190 nan 0.000 0.451 173 I N 4.411 125.062 120.570 0.134 0.000 2.321 173 I HA 0.332 4.503 4.170 0.003 0.000 0.291 173 I C 1.363 177.606 176.117 0.210 0.000 0.998 173 I CA -0.539 60.861 61.300 0.167 0.000 1.227 173 I CB 1.068 39.022 38.000 -0.076 0.000 1.368 173 I HN 0.710 nan 8.210 nan 0.000 0.466 174 H N 7.247 126.441 119.070 0.208 0.000 2.299 174 H HA -0.036 4.522 4.556 0.003 0.000 0.302 174 H C 0.947 176.298 175.328 0.038 0.000 1.078 174 H CA 1.887 57.999 56.048 0.107 0.000 1.323 174 H CB 0.415 30.191 29.762 0.022 0.000 1.381 174 H HN 0.636 nan 8.280 nan 0.000 0.498 175 R N -0.555 120.084 120.500 0.232 0.000 3.954 175 R HA -0.176 4.166 4.340 0.003 0.000 0.422 175 R C -0.527 175.843 176.300 0.116 0.000 1.091 175 R CA 1.083 57.248 56.100 0.107 0.000 1.168 175 R CB -1.528 28.776 30.300 0.006 0.000 1.752 175 R HN 0.352 nan 8.270 nan 0.000 0.547 176 D N -0.033 120.549 120.400 0.305 0.000 3.118 176 D HA 0.191 4.833 4.640 0.003 0.000 0.352 176 D C -0.581 175.822 176.300 0.171 0.000 1.498 176 D CA -0.231 53.880 54.000 0.185 0.000 0.759 176 D CB 0.349 41.192 40.800 0.071 0.000 1.251 176 D HN 0.116 nan 8.370 nan 0.000 0.504 177 L N 1.791 123.059 121.223 0.075 0.000 2.499 177 L HA 0.230 4.572 4.340 0.003 0.000 0.273 177 L C 0.715 177.601 176.870 0.026 0.000 1.195 177 L CA 0.645 55.400 54.840 -0.142 0.000 0.882 177 L CB 0.324 42.299 42.059 -0.139 0.000 1.133 177 L HN 0.147 nan 8.230 nan 0.000 0.483 178 K N 1.946 122.309 120.400 -0.061 0.000 2.615 178 K HA 0.323 4.644 4.320 0.003 0.000 0.291 178 K C 0.164 176.697 176.600 -0.111 0.000 1.017 178 K CA -1.000 55.274 56.287 -0.022 0.000 0.882 178 K CB 0.962 33.352 32.500 -0.183 0.000 1.522 178 K HN 0.232 nan 8.250 nan 0.000 0.412 179 L N 0.639 121.801 121.223 -0.102 0.000 2.042 179 L HA -0.124 4.217 4.340 0.003 0.000 0.210 179 L C 2.274 179.002 176.870 -0.236 0.000 1.076 179 L CA 2.190 56.936 54.840 -0.156 0.000 0.749 179 L CB -0.695 41.280 42.059 -0.142 0.000 0.893 179 L HN 1.054 nan 8.230 nan 0.000 0.432 180 G N 0.387 109.049 108.800 -0.230 0.000 2.509 180 G HA2 -0.224 3.737 3.960 0.003 0.000 0.218 180 G HA3 -0.224 3.737 3.960 0.003 0.000 0.218 180 G C 0.931 175.525 174.900 -0.511 0.000 1.124 180 G CA 0.820 45.752 45.100 -0.279 0.000 0.776 180 G HN 0.621 nan 8.290 nan 0.000 0.547 181 N N -0.554 117.836 118.700 -0.517 0.000 2.235 181 N HA 0.185 4.926 4.740 0.003 0.000 0.231 181 N C 0.015 175.096 175.510 -0.714 0.000 1.177 181 N CA -0.284 52.335 53.050 -0.719 0.000 0.874 181 N CB -0.016 38.356 38.487 -0.192 0.000 1.097 181 N HN 0.136 nan 8.380 nan 0.000 0.518 182 L N 1.367 122.216 121.223 -0.622 0.000 2.314 182 L HA 0.456 4.797 4.340 0.003 0.000 0.275 182 L C -0.719 175.950 176.870 -0.334 0.000 1.068 182 L CA -0.794 53.840 54.840 -0.343 0.000 0.894 182 L CB -0.218 41.710 42.059 -0.219 0.000 1.275 182 L HN -0.044 nan 8.230 nan 0.000 0.432 183 F N 2.603 122.569 119.950 0.027 0.000 2.382 183 F HA 0.453 4.982 4.527 0.002 0.000 0.331 183 F C 0.368 176.210 175.800 0.070 0.000 1.121 183 F CA -0.459 57.568 58.000 0.044 0.000 1.183 183 F CB 0.837 39.877 39.000 0.066 0.000 1.207 183 F HN 0.152 nan 8.300 nan 0.000 0.555 184 L N 2.821 124.200 121.223 0.260 0.000 2.341 184 L HA 0.380 4.721 4.340 0.003 0.000 0.278 184 L C -0.171 176.812 176.870 0.188 0.000 1.005 184 L CA -1.062 53.904 54.840 0.210 0.000 0.818 184 L CB 1.486 43.647 42.059 0.170 0.000 1.259 184 L HN 0.685 nan 8.230 nan 0.000 0.418 185 N N 1.374 120.176 118.700 0.171 0.000 2.431 185 N HA 0.072 4.814 4.740 0.003 0.000 0.289 185 N C 0.462 176.039 175.510 0.112 0.000 1.277 185 N CA -0.390 52.734 53.050 0.124 0.000 0.972 185 N CB 0.404 38.952 38.487 0.102 0.000 1.143 185 N HN 0.506 nan 8.380 nan 0.000 0.578 186 E N -1.412 118.836 120.200 0.080 0.000 2.338 186 E HA -0.079 4.273 4.350 0.003 0.000 0.197 186 E C -0.165 176.482 176.600 0.078 0.000 1.007 186 E CA 0.813 57.254 56.400 0.068 0.000 0.849 186 E CB 0.003 29.728 29.700 0.042 0.000 0.774 186 E HN 0.494 nan 8.360 nan 0.000 0.506 187 D N 0.012 120.468 120.400 0.093 0.000 2.342 187 D HA 0.084 4.726 4.640 0.003 0.000 0.221 187 D C 0.293 176.696 176.300 0.172 0.000 1.101 187 D CA 0.081 54.146 54.000 0.107 0.000 0.837 187 D CB 0.441 41.294 40.800 0.089 0.000 0.938 187 D HN 0.102 nan 8.370 nan 0.000 0.508 188 L N 0.933 122.274 121.223 0.197 0.000 3.737 188 L HA -0.243 4.099 4.340 0.003 0.000 0.418 188 L C 0.403 177.511 176.870 0.396 0.000 1.216 188 L CA 0.555 55.579 54.840 0.308 0.000 0.915 188 L CB -1.758 40.484 42.059 0.305 0.000 1.834 188 L HN 0.145 nan 8.230 nan 0.000 0.943 189 E N 0.305 120.666 120.200 0.269 0.000 2.249 189 E HA 0.488 4.839 4.350 0.003 0.000 0.280 189 E C -0.101 176.662 176.600 0.271 0.000 1.016 189 E CA -0.680 55.864 56.400 0.239 0.000 0.830 189 E CB 1.510 31.295 29.700 0.142 0.000 1.081 189 E HN 0.130 nan 8.360 nan 0.000 0.395 190 V N 5.317 125.421 119.914 0.318 0.000 2.530 190 V HA 0.186 4.308 4.120 0.003 0.000 0.282 190 V C -0.026 176.273 176.094 0.341 0.000 1.048 190 V CA -0.087 62.385 62.300 0.287 0.000 0.997 190 V CB 1.003 32.941 31.823 0.192 0.000 0.987 190 V HN 0.595 nan 8.190 nan 0.000 0.477 191 K N 5.542 126.115 120.400 0.288 0.000 2.502 191 K HA 0.527 4.849 4.320 0.003 0.000 0.254 191 K C -0.816 175.981 176.600 0.329 0.000 0.947 191 K CA -0.538 55.933 56.287 0.306 0.000 0.834 191 K CB 2.439 35.111 32.500 0.287 0.000 1.112 191 K HN 0.499 nan 8.250 nan 0.000 0.427 192 I N 2.165 122.897 120.570 0.269 0.000 2.533 192 I HA 0.103 4.274 4.170 0.003 0.000 0.284 192 I C 1.034 177.333 176.117 0.304 0.000 1.109 192 I CA 0.324 61.730 61.300 0.177 0.000 1.412 192 I CB 0.635 38.693 38.000 0.096 0.000 1.396 192 I HN 0.673 nan 8.210 nan 0.000 0.543 193 G N 3.283 112.268 108.800 0.308 0.000 3.211 193 G HA2 0.431 4.392 3.960 0.003 0.000 0.262 193 G HA3 0.431 4.392 3.960 0.003 0.000 0.262 193 G C -0.767 174.184 174.900 0.085 0.000 1.352 193 G CA -0.421 44.905 45.100 0.376 0.000 1.004 193 G HN 0.638 nan 8.290 nan 0.000 0.559 194 D N -1.885 118.636 120.400 0.202 0.000 3.437 194 D HA -0.176 4.466 4.640 0.003 0.000 0.243 194 D C -0.274 175.889 176.300 -0.227 0.000 1.104 194 D CA 0.230 54.293 54.000 0.106 0.000 1.009 194 D CB -1.400 39.487 40.800 0.146 0.000 0.937 194 D HN 0.254 nan 8.370 nan 0.000 0.417 195 F N 0.361 120.298 119.950 -0.022 0.000 2.663 195 F HA 0.373 4.902 4.527 0.003 0.000 0.299 195 F C 2.321 178.052 175.800 -0.115 0.000 1.143 195 F CA 0.169 58.055 58.000 -0.190 0.000 1.387 195 F CB 0.411 39.318 39.000 -0.155 0.000 1.019 195 F HN 0.373 nan 8.300 nan 0.000 0.523 196 G N 0.028 108.845 108.800 0.028 0.000 2.448 196 G HA2 -0.168 3.793 3.960 0.003 0.000 0.219 196 G HA3 -0.168 3.793 3.960 0.003 0.000 0.219 196 G C 1.469 176.368 174.900 -0.001 0.000 1.127 196 G CA 0.540 45.670 45.100 0.050 0.000 0.766 196 G HN 0.395 nan 8.290 nan 0.000 0.552 197 L N 0.316 121.489 121.223 -0.083 0.000 2.640 197 L HA 0.374 4.716 4.340 0.003 0.000 0.230 197 L C 1.641 178.468 176.870 -0.072 0.000 1.123 197 L CA -0.332 54.466 54.840 -0.069 0.000 0.900 197 L CB 0.030 42.042 42.059 -0.079 0.000 1.146 197 L HN 0.237 nan 8.230 nan 0.000 0.484 198 A N -0.016 122.749 122.820 -0.091 0.000 2.386 198 A HA 0.425 4.746 4.320 0.003 0.000 0.246 198 A C 0.194 177.783 177.584 0.009 0.000 1.089 198 A CA 0.391 52.409 52.037 -0.032 0.000 0.790 198 A CB 0.687 19.745 19.000 0.096 0.000 1.042 198 A HN 0.117 nan 8.150 nan 0.000 0.497 199 T N -0.541 114.019 114.554 0.010 0.000 2.868 199 T HA 0.524 4.876 4.350 0.003 0.000 0.306 199 T C -1.166 173.507 174.700 -0.046 0.000 1.224 199 T CA -0.646 61.438 62.100 -0.026 0.000 1.012 199 T CB 1.242 70.081 68.868 -0.049 0.000 1.221 199 T HN 0.689 nan 8.240 nan 0.000 0.499 200 K N 2.677 123.040 120.400 -0.062 0.000 2.240 200 K HA 0.612 4.934 4.320 0.003 0.000 0.271 200 K C -0.835 175.692 176.600 -0.122 0.000 1.018 200 K CA -0.559 55.690 56.287 -0.063 0.000 0.874 200 K CB 0.887 33.362 32.500 -0.041 0.000 1.098 200 K HN 0.418 nan 8.250 nan 0.000 0.458 201 V N 5.658 125.472 119.914 -0.167 0.000 2.446 201 V HA 0.021 4.142 4.120 0.003 0.000 0.276 201 V C 0.917 176.938 176.094 -0.121 0.000 1.030 201 V CA 0.204 62.361 62.300 -0.238 0.000 1.033 201 V CB 0.873 32.510 31.823 -0.310 0.000 0.993 201 V HN 0.826 nan 8.190 nan 0.000 0.477 202 E N 3.942 124.058 120.200 -0.140 0.000 2.340 202 E HA 0.103 4.455 4.350 0.003 0.000 0.194 202 E C -0.102 176.575 176.600 0.129 0.000 0.996 202 E CA 0.596 57.004 56.400 0.014 0.000 0.869 202 E CB 0.535 30.286 29.700 0.086 0.000 0.835 202 E HN 0.868 nan 8.360 nan 0.000 0.493 203 Y N -1.998 118.287 120.300 -0.025 0.000 2.638 203 Y HA 0.487 5.039 4.550 0.003 0.000 0.335 203 Y C -0.849 175.048 175.900 -0.005 0.000 1.155 203 Y CA -1.469 56.624 58.100 -0.013 0.000 1.046 203 Y CB 0.740 39.187 38.460 -0.020 0.000 1.303 203 Y HN -0.358 nan 8.280 nan 0.000 0.460 204 D N 1.146 121.645 120.400 0.166 0.000 2.312 204 D HA 0.381 5.023 4.640 0.003 0.000 0.252 204 D C 0.774 177.122 176.300 0.080 0.000 1.150 204 D CA 1.369 55.417 54.000 0.081 0.000 0.870 204 D CB 1.395 42.249 40.800 0.091 0.000 1.153 204 D HN 1.139 nan 8.370 nan 0.000 0.457 205 G N 2.805 111.605 108.800 0.000 0.000 2.159 205 G HA2 -0.284 3.678 3.960 0.003 0.000 0.256 205 G HA3 -0.284 3.678 3.960 0.003 0.000 0.256 205 G C 0.355 175.186 174.900 -0.114 0.000 0.977 205 G CA 0.225 45.318 45.100 -0.012 0.000 0.652 205 G HN 0.616 nan 8.290 nan 0.000 0.531 206 E N 0.645 120.617 120.200 -0.381 0.000 2.413 206 E HA 0.314 4.666 4.350 0.003 0.000 0.263 206 E C 0.286 176.655 176.600 -0.385 0.000 1.015 206 E CA -0.303 55.700 56.400 -0.662 0.000 0.916 206 E CB 0.290 29.241 29.700 -1.248 0.000 0.947 206 E HN 0.264 nan 8.360 nan 0.000 0.440 207 R N 4.011 124.341 120.500 -0.284 0.000 2.288 207 R HA 0.253 4.594 4.340 0.003 0.000 0.326 207 R C -0.558 175.543 176.300 -0.332 0.000 0.959 207 R CA -0.934 55.004 56.100 -0.269 0.000 0.834 207 R CB 1.121 31.326 30.300 -0.158 0.000 1.157 207 R HN 0.336 nan 8.270 nan 0.000 0.470 208 K N 2.509 122.595 120.400 -0.524 0.000 2.326 208 K HA 0.135 4.457 4.320 0.003 0.000 0.275 208 K C 0.876 177.155 176.600 -0.535 0.000 1.018 208 K CA -0.213 55.717 56.287 -0.595 0.000 0.962 208 K CB 1.100 33.085 32.500 -0.859 0.000 0.953 208 K HN 0.286 nan 8.250 nan 0.000 0.475 209 K N 0.170 120.423 120.400 -0.243 0.000 2.436 209 K HA 0.044 4.365 4.320 0.003 0.000 0.198 209 K C 0.733 177.333 176.600 0.000 0.000 1.174 209 K CA 0.466 56.695 56.287 -0.098 0.000 0.951 209 K CB 0.673 33.129 32.500 -0.072 0.000 1.040 209 K HN 0.822 nan 8.250 nan 0.000 0.536 210 T N -0.684 113.875 114.554 0.008 0.000 2.908 210 T HA 0.726 5.078 4.350 0.003 0.000 0.290 210 T C -0.405 174.336 174.700 0.068 0.000 1.034 210 T CA -0.760 61.356 62.100 0.028 0.000 1.010 210 T CB 1.549 70.417 68.868 -0.000 0.000 1.068 210 T HN -0.148 nan 8.240 nan 0.000 0.481 211 L N 1.413 122.657 121.223 0.034 0.000 2.333 211 L HA 0.497 4.839 4.340 0.003 0.000 0.263 211 L C 1.153 178.028 176.870 0.008 0.000 1.014 211 L CA -1.038 53.813 54.840 0.018 0.000 0.820 211 L CB 1.906 43.950 42.059 -0.024 0.000 1.352 211 L HN 0.985 nan 8.230 nan 0.000 0.421 212 C N -1.019 118.293 119.300 0.020 0.000 2.626 212 C HA 0.693 5.155 4.460 0.003 0.000 0.266 212 C C 0.942 175.966 174.990 0.056 0.000 1.317 212 C CA -0.158 58.892 59.018 0.055 0.000 1.716 212 C CB -1.810 25.971 27.740 0.069 0.000 1.819 212 C HN 0.916 nan 8.230 nan 0.000 0.578 213 G N -0.165 108.637 108.800 0.003 0.000 2.428 213 G HA2 0.484 4.446 3.960 0.003 0.000 0.305 213 G HA3 0.484 4.446 3.960 0.003 0.000 0.305 213 G C -1.590 173.285 174.900 -0.041 0.000 1.260 213 G CA -0.296 44.796 45.100 -0.015 0.000 0.853 213 G HN 0.005 nan 8.290 nan 0.000 0.480 214 T N 2.944 117.472 114.554 -0.042 0.000 2.756 214 T HA 0.611 4.962 4.350 0.003 0.000 0.290 214 T C -2.287 172.382 174.700 -0.052 0.000 0.985 214 T CA -0.542 61.530 62.100 -0.046 0.000 0.955 214 T CB 1.490 70.344 68.868 -0.022 0.000 0.930 214 T HN 0.333 nan 8.240 nan 0.000 0.451 215 P HA 0.139 nan 4.420 nan 0.000 0.271 215 P C 1.091 178.349 177.300 -0.069 0.000 1.233 215 P CA -0.482 62.582 63.100 -0.059 0.000 0.789 215 P CB 0.692 32.358 31.700 -0.057 0.000 0.951 216 N N 0.378 119.001 118.700 -0.128 0.000 2.092 216 N HA -0.113 4.628 4.740 0.003 0.000 0.189 216 N C -0.263 175.084 175.510 -0.271 0.000 1.040 216 N CA 1.087 53.976 53.050 -0.269 0.000 0.845 216 N CB -0.138 38.067 38.487 -0.471 0.000 1.017 216 N HN 0.334 nan 8.380 nan 0.000 0.426 217 Y N 1.984 122.324 120.300 0.066 0.000 2.535 217 Y HA 0.337 4.889 4.550 0.003 0.000 0.349 217 Y C 0.149 176.100 175.900 0.084 0.000 0.992 217 Y CA -0.720 57.466 58.100 0.142 0.000 1.248 217 Y CB 0.449 39.037 38.460 0.214 0.000 1.124 217 Y HN -0.011 nan 8.280 nan 0.000 0.520 218 I N 3.757 124.397 120.570 0.117 0.000 2.505 218 I HA 0.104 4.276 4.170 0.003 0.000 0.287 218 I C 0.915 176.809 176.117 -0.372 0.000 1.104 218 I CA -0.244 60.967 61.300 -0.149 0.000 1.387 218 I CB -0.260 37.559 38.000 -0.302 0.000 1.404 218 I HN 0.636 nan 8.210 nan 0.000 0.528 219 A N 10.518 132.993 122.820 -0.575 0.000 2.407 219 A HA 0.361 4.683 4.320 0.003 0.000 0.248 219 A C -1.063 175.945 177.584 -0.960 0.000 1.082 219 A CA -1.017 50.300 52.037 -1.200 0.000 0.785 219 A CB -0.178 18.359 19.000 -0.770 0.000 1.020 219 A HN 0.599 nan 8.150 nan 0.000 0.489 220 P HA -0.198 nan 4.420 nan 0.000 0.219 220 P C 0.923 177.957 177.300 -0.443 0.000 1.146 220 P CA 1.529 64.217 63.100 -0.687 0.000 0.808 220 P CB 0.107 31.436 31.700 -0.618 0.000 0.779 221 E N 0.039 120.000 120.200 -0.399 0.000 2.285 221 E HA -0.039 4.313 4.350 0.003 0.000 0.194 221 E C 1.845 178.320 176.600 -0.207 0.000 0.997 221 E CA 0.679 56.939 56.400 -0.235 0.000 0.845 221 E CB -1.183 28.427 29.700 -0.151 0.000 0.782 221 E HN 0.099 nan 8.360 nan 0.000 0.491 222 V N 1.739 121.473 119.914 -0.300 0.000 2.453 222 V HA -0.181 3.941 4.120 0.003 0.000 0.247 222 V C 2.537 178.473 176.094 -0.264 0.000 1.048 222 V CA 1.117 63.249 62.300 -0.280 0.000 1.049 222 V CB -0.486 31.106 31.823 -0.385 0.000 0.672 222 V HN 0.189 nan 8.190 nan 0.000 0.457 223 L N 0.506 121.528 121.223 -0.335 0.000 2.131 223 L HA -0.063 4.278 4.340 0.003 0.000 0.210 223 L C 1.830 178.577 176.870 -0.205 0.000 1.092 223 L CA 1.088 55.737 54.840 -0.318 0.000 0.759 223 L CB -0.446 41.383 42.059 -0.385 0.000 0.903 223 L HN 0.540 nan 8.230 nan 0.000 0.435 224 S N -0.263 115.329 115.700 -0.180 0.000 2.661 224 S HA 0.110 4.581 4.470 0.003 0.000 0.265 224 S C 0.731 175.275 174.600 -0.092 0.000 1.225 224 S CA -0.552 57.574 58.200 -0.123 0.000 0.986 224 S CB 0.874 64.004 63.200 -0.116 0.000 1.008 224 S HN 0.140 nan 8.310 nan 0.000 0.565 225 K N -0.154 120.204 120.400 -0.070 0.000 2.358 225 K HA 0.204 4.525 4.320 0.003 0.000 0.197 225 K C 1.144 177.715 176.600 -0.048 0.000 1.025 225 K CA -0.050 56.205 56.287 -0.054 0.000 1.104 225 K CB 0.098 32.571 32.500 -0.045 0.000 0.855 225 K HN 0.497 nan 8.250 nan 0.000 0.531 226 K N 0.896 121.265 120.400 -0.053 0.000 2.426 226 K HA 0.057 4.379 4.320 0.003 0.000 0.193 226 K C 0.672 177.240 176.600 -0.054 0.000 1.028 226 K CA 0.331 56.589 56.287 -0.049 0.000 1.047 226 K CB 0.459 32.929 32.500 -0.049 0.000 0.821 226 K HN 0.296 nan 8.250 nan 0.000 0.513 227 G N 2.127 110.899 108.800 -0.047 0.000 2.728 227 G HA2 -0.204 3.757 3.960 0.003 0.000 0.294 227 G HA3 -0.204 3.757 3.960 0.003 0.000 0.294 227 G C -0.927 173.951 174.900 -0.035 0.000 1.342 227 G CA -0.384 44.674 45.100 -0.071 0.000 0.866 227 G HN 0.445 nan 8.290 nan 0.000 0.534 228 H N -1.942 117.049 119.070 -0.131 0.000 3.017 228 H HA 0.895 5.452 4.556 0.003 0.000 0.346 228 H C -0.211 175.009 175.328 -0.179 0.000 1.286 228 H CA -0.101 55.862 56.048 -0.142 0.000 1.120 228 H CB 1.340 31.015 29.762 -0.145 0.000 1.860 228 H HN 1.344 nan 8.280 nan 0.000 0.542 229 S N -0.943 114.716 115.700 -0.070 0.000 3.341 229 S HA 0.340 4.812 4.470 0.003 0.000 0.326 229 S C 0.329 174.834 174.600 -0.159 0.000 1.178 229 S CA -0.561 57.492 58.200 -0.245 0.000 1.002 229 S CB 0.140 63.209 63.200 -0.218 0.000 1.385 229 S HN 0.387 nan 8.310 nan 0.000 0.710 230 F N 1.875 121.743 119.950 -0.137 0.000 2.236 230 F HA -0.038 4.491 4.527 0.003 0.000 0.302 230 F C 2.096 177.863 175.800 -0.056 0.000 1.073 230 F CA 1.550 59.384 58.000 -0.276 0.000 1.336 230 F CB -0.545 38.141 39.000 -0.524 0.000 1.040 230 F HN 0.517 nan 8.300 nan 0.000 0.507 231 E N 0.079 120.388 120.200 0.183 0.000 2.333 231 E HA -0.147 4.205 4.350 0.003 0.000 0.198 231 E C 2.353 179.064 176.600 0.185 0.000 1.007 231 E CA 1.155 57.664 56.400 0.183 0.000 0.845 231 E CB -0.540 29.238 29.700 0.130 0.000 0.766 231 E HN 0.447 nan 8.360 nan 0.000 0.507 232 V N -0.846 119.152 119.914 0.140 0.000 2.490 232 V HA -0.234 3.888 4.120 0.003 0.000 0.250 232 V C 1.412 177.635 176.094 0.215 0.000 1.061 232 V CA 1.921 64.291 62.300 0.117 0.000 1.064 232 V CB -0.298 31.513 31.823 -0.019 0.000 0.670 232 V HN 0.007 nan 8.190 nan 0.000 0.461 233 D N 0.611 121.164 120.400 0.255 0.000 2.183 233 D HA -0.050 4.592 4.640 0.003 0.000 0.203 233 D C 2.246 178.667 176.300 0.203 0.000 0.969 233 D CA 1.454 55.611 54.000 0.261 0.000 0.842 233 D CB -0.103 40.937 40.800 0.399 0.000 0.957 233 D HN 0.456 nan 8.370 nan 0.000 0.484 234 V N 0.831 120.885 119.914 0.234 0.000 2.427 234 V HA -0.172 3.950 4.120 0.003 0.000 0.248 234 V C 2.150 178.322 176.094 0.131 0.000 1.051 234 V CA 1.090 63.487 62.300 0.162 0.000 1.048 234 V CB -0.423 31.505 31.823 0.174 0.000 0.666 234 V HN 0.404 nan 8.190 nan 0.000 0.456 235 W N 1.697 123.000 121.300 0.006 0.000 2.335 235 W HA -0.260 4.402 4.660 0.003 0.000 0.311 235 W C 2.748 179.208 176.519 -0.099 0.000 1.213 235 W CA 2.583 59.900 57.345 -0.046 0.000 1.274 235 W CB -0.519 28.912 29.460 -0.048 0.000 1.148 235 W HN 0.496 nan 8.180 nan 0.000 0.498 236 S N 0.501 116.289 115.700 0.148 0.000 2.402 236 S HA -0.215 4.257 4.470 0.003 0.000 0.229 236 S C 1.924 176.413 174.600 -0.186 0.000 1.021 236 S CA 1.482 59.682 58.200 -0.000 0.000 0.974 236 S CB -1.025 62.324 63.200 0.248 0.000 0.800 236 S HN 0.333 nan 8.310 nan 0.000 0.484 237 I N 2.317 122.830 120.570 -0.095 0.000 2.286 237 I HA -0.048 4.124 4.170 0.003 0.000 0.248 237 I C 2.911 178.911 176.117 -0.196 0.000 1.115 237 I CA 1.049 62.284 61.300 -0.108 0.000 1.392 237 I CB -1.037 36.944 38.000 -0.032 0.000 1.065 237 I HN 0.485 nan 8.210 nan 0.000 0.418 238 G N 0.246 108.883 108.800 -0.273 0.000 2.446 238 G HA2 -0.265 3.697 3.960 0.003 0.000 0.217 238 G HA3 -0.265 3.697 3.960 0.003 0.000 0.217 238 G C 1.700 176.306 174.900 -0.491 0.000 1.168 238 G CA 1.116 45.986 45.100 -0.383 0.000 0.771 238 G HN 0.413 nan 8.290 nan 0.000 0.551 239 C N 0.244 119.120 119.300 -0.707 0.000 2.429 239 C HA 0.065 4.527 4.460 0.003 0.000 0.277 239 C C 2.861 177.503 174.990 -0.580 0.000 1.262 239 C CA 0.489 59.005 59.018 -0.837 0.000 1.733 239 C CB -1.016 25.835 27.740 -1.481 0.000 2.010 239 C HN 0.479 nan 8.230 nan 0.000 0.483 240 I N 0.580 120.861 120.570 -0.482 0.000 2.142 240 I HA -0.310 3.862 4.170 0.003 0.000 0.240 240 I C 2.669 178.708 176.117 -0.130 0.000 1.078 240 I CA 1.926 63.101 61.300 -0.209 0.000 1.343 240 I CB -0.489 37.442 38.000 -0.115 0.000 1.046 240 I HN 0.355 nan 8.210 nan 0.000 0.405 241 M N -0.145 119.368 119.600 -0.144 0.000 2.080 241 M HA -0.318 4.163 4.480 0.003 0.000 0.260 241 M C 2.475 178.702 176.300 -0.122 0.000 1.068 241 M CA 2.040 57.265 55.300 -0.126 0.000 1.109 241 M CB -0.384 32.099 32.600 -0.195 0.000 1.342 241 M HN 0.242 nan 8.290 nan 0.000 0.405 242 Y N 0.634 120.766 120.300 -0.280 0.000 2.128 242 Y HA -0.273 4.279 4.550 0.003 0.000 0.284 242 Y C 2.168 177.966 175.900 -0.169 0.000 1.154 242 Y CA 2.491 60.438 58.100 -0.255 0.000 1.149 242 Y CB -0.530 37.720 38.460 -0.350 0.000 0.976 242 Y HN 0.281 nan 8.280 nan 0.000 0.505 243 T N 1.325 115.941 114.554 0.104 0.000 2.720 243 T HA -0.208 4.144 4.350 0.003 0.000 0.268 243 T C 1.924 176.647 174.700 0.038 0.000 1.037 243 T CA 1.786 63.926 62.100 0.066 0.000 1.144 243 T CB -0.510 68.334 68.868 -0.040 0.000 0.864 243 T HN 0.322 nan 8.240 nan 0.000 0.444 244 L N 0.066 121.297 121.223 0.012 0.000 2.093 244 L HA 0.012 4.354 4.340 0.003 0.000 0.208 244 L C 2.432 179.330 176.870 0.046 0.000 1.085 244 L CA 1.104 55.980 54.840 0.061 0.000 0.755 244 L CB -0.499 41.608 42.059 0.079 0.000 0.904 244 L HN 0.253 nan 8.230 nan 0.000 0.435 245 L N -1.369 119.831 121.223 -0.039 0.000 2.162 245 L HA -0.067 4.275 4.340 0.003 0.000 0.205 245 L C 2.253 179.068 176.870 -0.092 0.000 1.086 245 L CA 0.403 55.201 54.840 -0.070 0.000 0.778 245 L CB -0.064 41.898 42.059 -0.161 0.000 0.928 245 L HN 0.032 nan 8.230 nan 0.000 0.446 246 V N -0.923 118.871 119.914 -0.200 0.000 2.825 246 V HA 0.196 4.318 4.120 0.003 0.000 0.246 246 V C 1.656 177.752 176.094 0.003 0.000 1.068 246 V CA 1.223 63.407 62.300 -0.195 0.000 1.088 246 V CB 0.087 31.557 31.823 -0.588 0.000 0.733 246 V HN 0.636 nan 8.190 nan 0.000 0.468 247 G N 1.124 109.966 108.800 0.071 0.000 2.176 247 G HA2 -0.212 3.750 3.960 0.003 0.000 0.232 247 G HA3 -0.212 3.750 3.960 0.003 0.000 0.232 247 G C 0.165 175.217 174.900 0.253 0.000 0.986 247 G CA 0.298 45.494 45.100 0.159 0.000 0.643 247 G HN 0.713 nan 8.290 nan 0.000 0.522 248 K N -0.399 120.134 120.400 0.221 0.000 2.536 248 K HA 0.716 5.037 4.320 0.003 0.000 0.269 248 K C -3.339 173.412 176.600 0.252 0.000 0.965 248 K CA -2.172 54.254 56.287 0.232 0.000 0.860 248 K CB 2.986 35.593 32.500 0.178 0.000 1.423 248 K HN 0.005 nan 8.250 nan 0.000 0.438 249 P HA 0.094 nan 4.420 nan 0.000 0.272 249 P C -2.006 175.188 177.300 -0.176 0.000 1.223 249 P CA -1.149 61.986 63.100 0.059 0.000 0.784 249 P CB 0.427 32.200 31.700 0.121 0.000 0.923 250 P HA -0.064 nan 4.420 nan 0.000 0.217 250 P C 0.870 177.631 177.300 -0.897 0.000 1.151 250 P CA 1.592 63.870 63.100 -1.370 0.000 0.828 250 P CB -0.072 30.499 31.700 -1.883 0.000 0.788 251 F N -0.930 118.923 119.950 -0.163 0.000 2.711 251 F HA 0.257 4.786 4.527 0.003 0.000 0.296 251 F C 1.213 177.034 175.800 0.035 0.000 1.096 251 F CA -0.491 57.503 58.000 -0.010 0.000 1.280 251 F CB -0.359 38.688 39.000 0.078 0.000 1.060 251 F HN -0.195 nan 8.300 nan 0.000 0.608 252 E N 2.328 122.645 120.200 0.195 0.000 2.493 252 E HA 0.098 4.450 4.350 0.003 0.000 0.255 252 E C 0.169 176.822 176.600 0.087 0.000 0.999 252 E CA 0.152 56.636 56.400 0.139 0.000 0.934 252 E CB 0.554 30.322 29.700 0.114 0.000 0.940 252 E HN 0.264 nan 8.360 nan 0.000 0.473 253 T N 0.168 114.764 114.554 0.069 0.000 2.804 253 T HA 0.230 4.581 4.350 0.003 0.000 0.272 253 T C 1.197 175.908 174.700 0.017 0.000 0.986 253 T CA -0.079 62.047 62.100 0.043 0.000 0.999 253 T CB 1.154 70.049 68.868 0.043 0.000 1.307 253 T HN 0.354 nan 8.240 nan 0.000 0.586 254 S N -0.907 114.798 115.700 0.009 0.000 2.453 254 S HA 0.057 4.529 4.470 0.003 0.000 0.231 254 S C 1.179 175.766 174.600 -0.022 0.000 1.005 254 S CA 0.019 58.218 58.200 -0.003 0.000 0.949 254 S CB -1.265 61.936 63.200 0.002 0.000 0.774 254 S HN 1.107 nan 8.310 nan 0.000 0.510 255 C N 0.397 119.680 119.300 -0.029 0.000 2.455 255 C HA 0.758 5.220 4.460 0.003 0.000 0.320 255 C C 1.333 176.263 174.990 -0.099 0.000 1.226 255 C CA -1.117 57.869 59.018 -0.055 0.000 1.569 255 C CB 0.726 28.443 27.740 -0.039 0.000 2.200 255 C HN 0.344 nan 8.230 nan 0.000 0.491 256 L N 3.191 124.314 121.223 -0.167 0.000 2.141 256 L HA 0.021 4.362 4.340 0.003 0.000 0.209 256 L C 2.612 179.250 176.870 -0.388 0.000 1.094 256 L CA 1.966 56.600 54.840 -0.344 0.000 0.763 256 L CB -0.770 41.031 42.059 -0.430 0.000 0.908 256 L HN 0.963 nan 8.230 nan 0.000 0.437 257 K N -0.368 119.912 120.400 -0.201 0.000 2.032 257 K HA -0.282 4.040 4.320 0.003 0.000 0.209 257 K C 2.123 178.710 176.600 -0.022 0.000 1.048 257 K CA 1.975 58.209 56.287 -0.089 0.000 0.927 257 K CB -0.202 32.273 32.500 -0.041 0.000 0.712 257 K HN 0.494 nan 8.250 nan 0.000 0.441 258 E N -0.340 119.849 120.200 -0.018 0.000 2.058 258 E HA -0.181 4.171 4.350 0.003 0.000 0.194 258 E C 1.644 178.282 176.600 0.064 0.000 0.997 258 E CA 1.969 58.385 56.400 0.026 0.000 0.801 258 E CB -0.048 29.664 29.700 0.020 0.000 0.746 258 E HN 0.313 nan 8.360 nan 0.000 0.450 259 T N 0.206 114.780 114.554 0.034 0.000 2.652 259 T HA -0.189 4.163 4.350 0.003 0.000 0.267 259 T C 1.532 176.355 174.700 0.204 0.000 1.039 259 T CA 1.534 63.699 62.100 0.107 0.000 1.153 259 T CB -0.477 68.410 68.868 0.031 0.000 0.863 259 T HN 0.261 nan 8.240 nan 0.000 0.428 260 Y N 0.572 120.875 120.300 0.005 0.000 2.274 260 Y HA 0.060 4.611 4.550 0.003 0.000 0.290 260 Y C 2.187 178.059 175.900 -0.046 0.000 1.145 260 Y CA -0.333 57.740 58.100 -0.045 0.000 1.203 260 Y CB -1.007 37.422 38.460 -0.051 0.000 0.984 260 Y HN 0.108 nan 8.280 nan 0.000 0.533 261 L N 0.106 121.425 121.223 0.159 0.000 2.056 261 L HA -0.162 4.179 4.340 0.003 0.000 0.207 261 L C 2.381 179.309 176.870 0.097 0.000 1.078 261 L CA 1.588 56.485 54.840 0.094 0.000 0.749 261 L CB -0.660 41.446 42.059 0.077 0.000 0.901 261 L HN 0.057 nan 8.230 nan 0.000 0.433 262 R N -0.816 119.773 120.500 0.149 0.000 2.081 262 R HA -0.137 4.205 4.340 0.003 0.000 0.235 262 R C 2.261 178.685 176.300 0.207 0.000 1.131 262 R CA 1.605 57.849 56.100 0.240 0.000 0.960 262 R CB -0.533 29.980 30.300 0.355 0.000 0.856 262 R HN 0.328 nan 8.270 nan 0.000 0.436 263 I N 0.834 121.379 120.570 -0.042 0.000 2.118 263 I HA -0.358 3.814 4.170 0.003 0.000 0.241 263 I C 2.544 178.534 176.117 -0.212 0.000 1.070 263 I CA 1.525 62.562 61.300 -0.438 0.000 1.327 263 I CB -0.304 37.424 38.000 -0.453 0.000 1.034 263 I HN -0.002 nan 8.210 nan 0.000 0.405 264 K N 0.445 120.771 120.400 -0.122 0.000 2.103 264 K HA -0.169 4.153 4.320 0.003 0.000 0.207 264 K C 1.872 178.464 176.600 -0.014 0.000 1.048 264 K CA 1.389 57.621 56.287 -0.092 0.000 0.930 264 K CB -0.418 32.047 32.500 -0.058 0.000 0.716 264 K HN 0.420 nan 8.250 nan 0.000 0.444 265 K N -0.294 120.136 120.400 0.050 0.000 2.404 265 K HA 0.173 4.494 4.320 0.003 0.000 0.194 265 K C 0.426 177.119 176.600 0.155 0.000 1.023 265 K CA 0.202 56.541 56.287 0.086 0.000 1.094 265 K CB 0.114 32.665 32.500 0.085 0.000 0.841 265 K HN 0.214 nan 8.250 nan 0.000 0.523 266 N N 2.295 121.138 118.700 0.238 0.000 2.708 266 N HA -0.192 4.550 4.740 0.003 0.000 0.249 266 N C -1.467 174.330 175.510 0.478 0.000 1.097 266 N CA 0.656 53.972 53.050 0.444 0.000 0.710 266 N CB -0.833 37.859 38.487 0.342 0.000 1.032 266 N HN 0.326 nan 8.380 nan 0.000 0.551 267 E N 0.770 121.241 120.200 0.453 0.000 2.052 267 E HA 0.312 4.664 4.350 0.003 0.000 0.283 267 E C -0.330 176.454 176.600 0.308 0.000 1.071 267 E CA -0.309 56.254 56.400 0.272 0.000 0.851 267 E CB 0.298 30.113 29.700 0.191 0.000 1.066 267 E HN 0.505 nan 8.360 nan 0.000 0.396 268 Y N -0.628 119.646 120.300 -0.044 0.000 2.689 268 Y HA 0.564 5.116 4.550 0.003 0.000 0.333 268 Y C -1.077 174.743 175.900 -0.133 0.000 1.208 268 Y CA -1.271 56.664 58.100 -0.274 0.000 1.055 268 Y CB 1.401 39.399 38.460 -0.770 0.000 1.304 268 Y HN 0.200 nan 8.280 nan 0.000 0.455 269 S N 1.858 117.562 115.700 0.008 0.000 2.614 269 S HA 0.668 5.139 4.470 0.003 0.000 0.288 269 S C -1.530 173.182 174.600 0.188 0.000 1.137 269 S CA -0.599 57.598 58.200 -0.004 0.000 0.992 269 S CB 0.510 63.706 63.200 -0.007 0.000 1.026 269 S HN 0.697 nan 8.310 nan 0.000 0.486 270 I N 5.755 126.385 120.570 0.100 0.000 2.304 270 I HA 0.343 4.514 4.170 0.003 0.000 0.291 270 I C -1.967 174.091 176.117 -0.098 0.000 1.018 270 I CA -2.191 59.127 61.300 0.030 0.000 1.260 270 I CB 1.375 39.378 38.000 0.006 0.000 1.390 270 I HN 0.494 nan 8.210 nan 0.000 0.475 271 P HA 0.130 nan 4.420 nan 0.000 0.269 271 P C 0.118 177.273 177.300 -0.240 0.000 1.215 271 P CA -0.344 62.652 63.100 -0.173 0.000 0.780 271 P CB 0.726 32.323 31.700 -0.171 0.000 0.898 272 K N 0.460 120.792 120.400 -0.112 0.000 2.283 272 K HA -0.141 4.181 4.320 0.003 0.000 0.202 272 K C 1.778 178.332 176.600 -0.076 0.000 1.048 272 K CA 0.939 57.180 56.287 -0.078 0.000 0.948 272 K CB -0.340 32.150 32.500 -0.016 0.000 0.742 272 K HN 0.644 nan 8.250 nan 0.000 0.458 273 H N -0.161 118.882 119.070 -0.044 0.000 2.555 273 H HA 0.038 4.596 4.556 0.003 0.000 0.269 273 H C 0.260 175.559 175.328 -0.047 0.000 0.988 273 H CA 0.073 56.097 56.048 -0.040 0.000 1.178 273 H CB -0.060 29.680 29.762 -0.037 0.000 1.373 273 H HN -0.038 nan 8.280 nan 0.000 0.588 274 I N 3.198 123.512 120.570 -0.427 0.000 2.496 274 I HA -0.023 4.149 4.170 0.003 0.000 0.285 274 I C 0.359 176.397 176.117 -0.132 0.000 1.080 274 I CA -0.574 60.552 61.300 -0.291 0.000 1.404 274 I CB 0.345 38.131 38.000 -0.357 0.000 1.403 274 I HN 0.142 nan 8.210 nan 0.000 0.539 275 N N 8.722 127.382 118.700 -0.066 0.000 2.492 275 N HA 0.078 4.820 4.740 0.003 0.000 0.260 275 N C -1.511 173.975 175.510 -0.040 0.000 1.215 275 N CA -1.159 51.877 53.050 -0.025 0.000 0.923 275 N CB 0.465 38.965 38.487 0.022 0.000 1.092 275 N HN 0.309 nan 8.380 nan 0.000 0.448 276 P HA -0.165 nan 4.420 nan 0.000 0.216 276 P C 1.393 178.677 177.300 -0.027 0.000 1.157 276 P CA 0.963 64.046 63.100 -0.028 0.000 0.880 276 P CB 0.316 32.008 31.700 -0.013 0.000 0.791 277 V N -0.127 119.788 119.914 0.000 0.000 2.295 277 V HA -0.248 3.874 4.120 0.003 0.000 0.246 277 V C 2.491 178.561 176.094 -0.039 0.000 1.049 277 V CA 2.288 64.598 62.300 0.017 0.000 1.024 277 V CB -1.722 30.147 31.823 0.077 0.000 0.648 277 V HN 0.111 nan 8.190 nan 0.000 0.447 278 A N 0.027 122.808 122.820 -0.065 0.000 1.855 278 A HA -0.088 4.233 4.320 0.003 0.000 0.215 278 A C 2.461 179.875 177.584 -0.283 0.000 1.191 278 A CA 2.035 53.870 52.037 -0.338 0.000 0.613 278 A CB -0.965 17.853 19.000 -0.302 0.000 0.829 278 A HN 0.566 nan 8.150 nan 0.000 0.442 279 A N -0.382 122.333 122.820 -0.175 0.000 1.917 279 A HA -0.205 4.116 4.320 0.003 0.000 0.219 279 A C 2.531 180.059 177.584 -0.093 0.000 1.182 279 A CA 2.582 54.539 52.037 -0.133 0.000 0.633 279 A CB -1.037 17.900 19.000 -0.104 0.000 0.819 279 A HN 0.774 nan 8.150 nan 0.000 0.448 280 S N -1.130 114.521 115.700 -0.081 0.000 2.402 280 S HA -0.095 4.377 4.470 0.003 0.000 0.229 280 S C 1.875 176.438 174.600 -0.061 0.000 1.021 280 S CA 1.367 59.538 58.200 -0.050 0.000 0.974 280 S CB -0.384 62.798 63.200 -0.030 0.000 0.800 280 S HN 0.512 nan 8.310 nan 0.000 0.484 281 L N 1.425 122.574 121.223 -0.124 0.000 2.131 281 L HA 0.278 4.619 4.340 0.003 0.000 0.206 281 L C 2.014 178.795 176.870 -0.148 0.000 1.087 281 L CA 1.423 56.178 54.840 -0.142 0.000 0.767 281 L CB -0.626 41.287 42.059 -0.243 0.000 0.917 281 L HN 0.374 nan 8.230 nan 0.000 0.441 282 I N -0.461 119.997 120.570 -0.186 0.000 2.151 282 I HA -0.381 3.791 4.170 0.003 0.000 0.243 282 I C 2.511 178.586 176.117 -0.071 0.000 1.080 282 I CA 1.635 62.841 61.300 -0.155 0.000 1.339 282 I CB -0.421 37.507 38.000 -0.121 0.000 1.039 282 I HN 0.421 nan 8.210 nan 0.000 0.409 283 Q N 0.603 120.414 119.800 0.018 0.000 2.084 283 Q HA -0.236 4.105 4.340 0.003 0.000 0.202 283 Q C 2.230 178.274 176.000 0.072 0.000 0.978 283 Q CA 1.450 57.318 55.803 0.109 0.000 0.844 283 Q CB -0.140 28.648 28.738 0.084 0.000 0.898 283 Q HN 0.483 nan 8.270 nan 0.000 0.426 284 K N 0.165 120.581 120.400 0.027 0.000 2.063 284 K HA -0.113 4.209 4.320 0.003 0.000 0.208 284 K C 2.045 178.670 176.600 0.042 0.000 1.048 284 K CA 1.380 57.689 56.287 0.036 0.000 0.928 284 K CB -0.030 32.484 32.500 0.023 0.000 0.713 284 K HN 0.234 nan 8.250 nan 0.000 0.442 285 M N 0.287 119.883 119.600 -0.006 0.000 2.236 285 M HA -0.037 4.444 4.480 0.003 0.000 0.266 285 M C 0.737 177.015 176.300 -0.036 0.000 1.070 285 M CA 0.990 56.277 55.300 -0.022 0.000 1.137 285 M CB 0.115 32.653 32.600 -0.102 0.000 1.378 285 M HN 0.026 nan 8.290 nan 0.000 0.426 286 L N 1.878 123.020 121.223 -0.135 0.000 2.512 286 L HA 0.210 4.552 4.340 0.003 0.000 0.247 286 L C -0.458 176.537 176.870 0.207 0.000 1.204 286 L CA -0.163 54.534 54.840 -0.238 0.000 1.153 286 L CB -0.329 41.312 42.059 -0.697 0.000 1.415 286 L HN 0.285 nan 8.230 nan 0.000 0.406 287 Q N -0.287 119.708 119.800 0.326 0.000 2.365 287 Q HA 0.304 4.646 4.340 0.003 0.000 0.269 287 Q C 0.622 176.823 176.000 0.335 0.000 1.061 287 Q CA -0.611 55.378 55.803 0.310 0.000 0.816 287 Q CB 2.654 31.507 28.738 0.191 0.000 1.325 287 Q HN 0.266 nan 8.270 nan 0.000 0.446 288 T N 0.150 114.839 114.554 0.226 0.000 2.652 288 T HA -0.145 4.207 4.350 0.003 0.000 0.267 288 T C 0.496 175.213 174.700 0.028 0.000 1.039 288 T CA 1.340 63.490 62.100 0.083 0.000 1.153 288 T CB -0.126 68.775 68.868 0.055 0.000 0.863 288 T HN 0.532 nan 8.240 nan 0.000 0.428 289 D N 2.163 122.595 120.400 0.054 0.000 2.363 289 D HA 0.080 4.722 4.640 0.003 0.000 0.263 289 D C -1.751 174.580 176.300 0.052 0.000 1.258 289 D CA -2.245 51.776 54.000 0.035 0.000 0.907 289 D CB 1.348 42.171 40.800 0.039 0.000 1.107 289 D HN 0.047 nan 8.370 nan 0.000 0.495 290 P HA -0.133 nan 4.420 nan 0.000 0.218 290 P C 1.218 178.558 177.300 0.066 0.000 1.148 290 P CA 1.416 64.548 63.100 0.053 0.000 0.822 290 P CB -0.049 31.666 31.700 0.024 0.000 0.784 291 T N -3.723 110.860 114.554 0.049 0.000 3.072 291 T HA 0.124 4.475 4.350 0.003 0.000 0.266 291 T C 1.670 176.402 174.700 0.054 0.000 1.127 291 T CA 0.814 62.943 62.100 0.049 0.000 1.107 291 T CB -0.793 68.096 68.868 0.034 0.000 0.910 291 T HN 0.008 nan 8.240 nan 0.000 0.513 292 A N 1.127 123.984 122.820 0.062 0.000 2.132 292 A HA 0.307 4.629 4.320 0.003 0.000 0.213 292 A C 1.421 179.049 177.584 0.074 0.000 1.154 292 A CA -0.323 51.752 52.037 0.064 0.000 0.753 292 A CB -0.192 18.848 19.000 0.068 0.000 0.826 292 A HN 0.526 nan 8.150 nan 0.000 0.469 293 R N 0.730 121.283 120.500 0.088 0.000 2.615 293 R HA 0.331 4.673 4.340 0.003 0.000 0.270 293 R C -2.471 173.878 176.300 0.082 0.000 1.081 293 R CA -1.730 54.427 56.100 0.096 0.000 1.154 293 R CB -0.017 30.359 30.300 0.127 0.000 1.063 293 R HN 0.187 nan 8.270 nan 0.000 0.519 294 P HA -0.004 nan 4.420 nan 0.000 0.274 294 P C -0.228 177.122 177.300 0.083 0.000 1.231 294 P CA -0.295 62.849 63.100 0.073 0.000 0.790 294 P CB 0.685 32.429 31.700 0.074 0.000 0.951 295 T N -0.549 114.047 114.554 0.070 0.000 2.701 295 T HA 0.032 4.384 4.350 0.003 0.000 0.303 295 T C 1.376 176.122 174.700 0.076 0.000 1.030 295 T CA -0.379 61.764 62.100 0.073 0.000 1.010 295 T CB 0.079 68.968 68.868 0.036 0.000 1.007 295 T HN 0.214 nan 8.240 nan 0.000 0.532 296 I N 1.041 121.663 120.570 0.087 0.000 2.286 296 I HA -0.131 4.040 4.170 0.003 0.000 0.248 296 I C 2.434 178.550 176.117 -0.001 0.000 1.115 296 I CA 1.411 62.729 61.300 0.031 0.000 1.392 296 I CB -0.700 37.276 38.000 -0.041 0.000 1.065 296 I HN 0.814 nan 8.210 nan 0.000 0.418 297 N N 0.279 118.980 118.700 0.001 0.000 2.171 297 N HA -0.196 4.545 4.740 0.003 0.000 0.184 297 N C 1.761 177.286 175.510 0.025 0.000 1.021 297 N CA 1.336 54.385 53.050 -0.002 0.000 0.854 297 N CB 0.022 38.505 38.487 -0.007 0.000 0.994 297 N HN 0.488 nan 8.380 nan 0.000 0.426 298 E N 0.531 120.754 120.200 0.039 0.000 2.110 298 E HA -0.184 4.167 4.350 0.003 0.000 0.193 298 E C 1.968 178.623 176.600 0.093 0.000 0.988 298 E CA 0.640 57.075 56.400 0.059 0.000 0.804 298 E CB -0.077 29.656 29.700 0.055 0.000 0.745 298 E HN 0.218 nan 8.360 nan 0.000 0.458 299 L N 1.090 122.372 121.223 0.098 0.000 1.989 299 L HA -0.181 4.161 4.340 0.003 0.000 0.211 299 L C 2.201 179.217 176.870 0.244 0.000 1.071 299 L CA 1.495 56.433 54.840 0.164 0.000 0.749 299 L CB -0.768 41.370 42.059 0.132 0.000 0.890 299 L HN 0.155 nan 8.230 nan 0.000 0.431 300 L N 0.248 121.513 121.223 0.070 0.000 2.081 300 L HA -0.245 4.096 4.340 0.003 0.000 0.212 300 L C 1.968 178.899 176.870 0.102 0.000 1.080 300 L CA 1.861 56.663 54.840 -0.064 0.000 0.754 300 L CB -0.974 41.015 42.059 -0.117 0.000 0.893 300 L HN 0.468 nan 8.230 nan 0.000 0.433 301 N N -0.130 118.643 118.700 0.122 0.000 2.370 301 N HA -0.052 4.690 4.740 0.003 0.000 0.198 301 N C -0.113 175.499 175.510 0.169 0.000 1.156 301 N CA 0.075 53.199 53.050 0.124 0.000 0.839 301 N CB -0.171 38.360 38.487 0.073 0.000 0.989 301 N HN 0.493 nan 8.380 nan 0.000 0.468 302 D N 0.946 121.506 120.400 0.266 0.000 2.400 302 D HA -0.051 4.591 4.640 0.003 0.000 0.238 302 D C 1.318 177.715 176.300 0.162 0.000 1.157 302 D CA 0.105 54.227 54.000 0.204 0.000 0.889 302 D CB 1.098 42.022 40.800 0.208 0.000 1.199 302 D HN 0.044 nan 8.370 nan 0.000 0.436 303 E N 1.962 122.221 120.200 0.098 0.000 2.114 303 E HA -0.277 4.075 4.350 0.003 0.000 0.199 303 E C 1.647 178.271 176.600 0.039 0.000 1.008 303 E CA 0.940 57.379 56.400 0.065 0.000 0.810 303 E CB -0.166 29.564 29.700 0.050 0.000 0.739 303 E HN 0.653 nan 8.360 nan 0.000 0.456 304 F N -0.091 119.765 119.950 -0.157 0.000 2.147 304 F HA -0.237 4.292 4.527 0.004 0.000 0.301 304 F C 1.426 177.018 175.800 -0.347 0.000 1.084 304 F CA 1.550 59.356 58.000 -0.324 0.000 1.268 304 F CB -0.179 38.489 39.000 -0.553 0.000 1.009 304 F HN 0.049 nan 8.300 nan 0.000 0.486 305 F N -0.582 119.319 119.950 -0.081 0.000 2.505 305 F HA 0.058 4.587 4.527 0.003 0.000 0.289 305 F C 2.595 178.323 175.800 -0.119 0.000 1.101 305 F CA 1.196 59.098 58.000 -0.163 0.000 1.446 305 F CB -1.191 37.789 39.000 -0.034 0.000 1.123 305 F HN -0.020 nan 8.300 nan 0.000 0.564 306 T N -3.789 110.829 114.554 0.107 0.000 3.067 306 T HA 0.178 4.529 4.350 0.003 0.000 0.257 306 T C 0.967 175.678 174.700 0.018 0.000 1.105 306 T CA 0.418 62.554 62.100 0.060 0.000 1.104 306 T CB -0.109 68.798 68.868 0.065 0.000 0.925 306 T HN -0.012 nan 8.240 nan 0.000 0.498 307 S N -0.529 115.164 115.700 -0.012 0.000 2.823 307 S HA 0.742 5.214 4.470 0.003 0.000 0.316 307 S C 0.335 174.889 174.600 -0.077 0.000 1.116 307 S CA -0.132 58.054 58.200 -0.023 0.000 0.911 307 S CB 1.082 64.277 63.200 -0.008 0.000 1.276 307 S HN 1.069 nan 8.310 nan 0.000 0.565 308 G N 0.198 108.970 108.800 -0.047 0.000 2.819 308 G HA2 -0.175 3.787 3.960 0.003 0.000 0.682 308 G HA3 -0.175 3.787 3.960 0.003 0.000 0.682 308 G C -1.103 173.801 174.900 0.006 0.000 1.481 308 G CA -0.528 44.538 45.100 -0.057 0.000 0.904 308 G HN 0.738 nan 8.290 nan 0.000 0.563 309 Y N 0.870 121.111 120.300 -0.098 0.000 2.359 309 Y HA 0.642 5.193 4.550 0.002 0.000 0.334 309 Y C 0.776 176.635 175.900 -0.068 0.000 1.058 309 Y CA -1.128 56.932 58.100 -0.067 0.000 1.244 309 Y CB 0.523 38.955 38.460 -0.047 0.000 1.187 309 Y HN 0.519 nan 8.280 nan 0.000 0.510 310 I N 9.481 129.755 120.570 -0.494 0.000 2.382 310 I HA 0.317 4.489 4.170 0.003 0.000 0.286 310 I C -2.242 173.379 176.117 -0.826 0.000 1.002 310 I CA -2.211 58.772 61.300 -0.529 0.000 1.135 310 I CB 1.395 39.271 38.000 -0.206 0.000 1.288 310 I HN 0.533 nan 8.210 nan 0.000 0.448 311 P HA 0.089 nan 4.420 nan 0.000 0.268 311 P C 0.529 177.724 177.300 -0.175 0.000 1.205 311 P CA -0.123 62.639 63.100 -0.563 0.000 0.771 311 P CB 1.062 32.546 31.700 -0.361 0.000 0.858 312 A N 3.696 126.483 122.820 -0.055 0.000 1.933 312 A HA -0.120 4.201 4.320 0.003 0.000 0.218 312 A C 1.109 178.709 177.584 0.026 0.000 1.175 312 A CA 1.347 53.392 52.037 0.012 0.000 0.628 312 A CB -0.321 18.699 19.000 0.034 0.000 0.814 312 A HN 0.557 nan 8.150 nan 0.000 0.444 313 R N -0.724 119.759 120.500 -0.029 0.000 2.564 313 R HA 0.560 4.901 4.340 0.003 0.000 0.284 313 R C -1.801 174.396 176.300 -0.173 0.000 1.031 313 R CA -0.610 55.455 56.100 -0.058 0.000 0.904 313 R CB 1.042 31.332 30.300 -0.017 0.000 1.199 313 R HN 0.279 nan 8.270 nan 0.000 0.443 314 L N 5.951 126.995 121.223 -0.297 0.000 2.276 314 L HA 0.458 4.799 4.340 0.003 0.000 0.286 314 L C -1.821 174.971 176.870 -0.130 0.000 1.061 314 L CA -2.001 52.658 54.840 -0.302 0.000 0.807 314 L CB 1.488 43.238 42.059 -0.514 0.000 1.177 314 L HN 0.460 nan 8.230 nan 0.000 0.429 315 P HA 0.064 nan 4.420 nan 0.000 0.272 315 P C 0.783 178.073 177.300 -0.016 0.000 1.223 315 P CA -0.446 62.634 63.100 -0.034 0.000 0.784 315 P CB 1.105 32.791 31.700 -0.022 0.000 0.923 316 I N 1.335 121.906 120.570 0.002 0.000 2.614 316 I HA -0.155 4.016 4.170 0.003 0.000 0.258 316 I C 2.279 178.407 176.117 0.018 0.000 1.189 316 I CA 1.830 63.141 61.300 0.018 0.000 1.462 316 I CB -2.211 35.802 38.000 0.022 0.000 1.092 316 I HN 0.438 nan 8.210 nan 0.000 0.442 317 T N -1.831 112.728 114.554 0.009 0.000 2.897 317 T HA -0.199 4.153 4.350 0.003 0.000 0.271 317 T C 1.893 176.601 174.700 0.013 0.000 1.084 317 T CA 1.124 63.229 62.100 0.009 0.000 1.123 317 T CB -1.131 67.739 68.868 0.003 0.000 0.865 317 T HN 0.326 nan 8.240 nan 0.000 0.496 318 C N 0.817 120.126 119.300 0.014 0.000 2.466 318 C HA 0.296 4.758 4.460 0.003 0.000 0.283 318 C C 2.410 177.431 174.990 0.051 0.000 1.472 318 C CA -0.079 58.955 59.018 0.027 0.000 1.765 318 C CB -1.752 25.998 27.740 0.015 0.000 1.724 318 C HN 0.599 nan 8.230 nan 0.000 0.560 319 L N 0.054 121.304 121.223 0.045 0.000 2.554 319 L HA -0.003 4.339 4.340 0.003 0.000 0.226 319 L C 2.019 178.904 176.870 0.026 0.000 1.137 319 L CA 1.078 55.944 54.840 0.044 0.000 0.863 319 L CB -0.305 41.780 42.059 0.043 0.000 0.985 319 L HN 0.396 nan 8.230 nan 0.000 0.451 320 T N -1.429 113.136 114.554 0.019 0.000 3.254 320 T HA 0.301 4.653 4.350 0.003 0.000 0.267 320 T C 0.358 175.060 174.700 0.004 0.000 0.946 320 T CA -0.038 62.067 62.100 0.008 0.000 0.991 320 T CB 0.701 69.573 68.868 0.008 0.000 1.205 320 T HN 0.126 nan 8.240 nan 0.000 0.494 321 I N -0.450 120.125 120.570 0.007 0.000 2.934 321 I HA 0.716 4.888 4.170 0.003 0.000 0.306 321 I C -3.292 172.830 176.117 0.007 0.000 1.110 321 I CA -3.258 58.044 61.300 0.003 0.000 1.019 321 I CB 2.193 40.193 38.000 0.000 0.000 1.227 321 I HN -0.249 nan 8.210 nan 0.000 0.434 322 P HA 0.289 nan 4.420 nan 0.000 0.271 322 P C -2.377 174.926 177.300 0.006 0.000 1.216 322 P CA -0.684 62.421 63.100 0.010 0.000 0.776 322 P CB -0.275 31.429 31.700 0.007 0.000 0.881 323 P HA 0.000 nan 4.420 nan 0.000 0.216 323 P CA 0.000 63.100 63.100 0.001 0.000 0.800 323 P CB 0.000 31.696 31.700 -0.006 0.000 0.726