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_B 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 0.000 176.717 176.600 0.195 0.000 1.382 39 E CA 0.000 56.489 56.400 0.148 0.000 0.976 39 E CB 0.000 29.806 29.700 0.176 0.000 0.812 40 I N 2.681 123.251 120.570 0.000 0.000 2.474 40 I HA 0.291 4.446 4.170 -0.024 0.000 0.287 40 I C -1.796 174.251 176.117 -0.117 0.000 1.048 40 I CA -2.072 59.079 61.300 -0.249 0.000 1.383 40 I CB 0.134 37.832 38.000 -0.503 0.000 1.412 40 I HN -0.083 nan 8.210 nan 0.000 0.531 41 P HA -0.022 nan 4.420 nan 0.000 0.267 41 P C -0.036 177.191 177.300 -0.121 0.000 1.195 41 P CA 0.184 63.263 63.100 -0.035 0.000 0.773 41 P CB 0.591 32.293 31.700 0.004 0.000 0.837 42 E N -0.395 119.752 120.200 -0.089 0.000 2.340 42 E HA 0.073 4.409 4.350 -0.024 0.000 0.194 42 E C -0.173 176.376 176.600 -0.085 0.000 0.996 42 E CA 0.261 56.597 56.400 -0.105 0.000 0.869 42 E CB 0.380 30.038 29.700 -0.069 0.000 0.835 42 E HN 0.131 nan 8.360 nan 0.000 0.493 43 V N 1.734 121.607 119.914 -0.068 0.000 2.555 43 V HA 0.275 4.380 4.120 -0.024 0.000 0.302 43 V C -0.787 175.257 176.094 -0.083 0.000 1.038 43 V CA -0.898 61.367 62.300 -0.058 0.000 0.887 43 V CB 1.712 33.506 31.823 -0.048 0.000 0.991 43 V HN 0.029 nan 8.190 nan 0.000 0.434 44 L N 4.755 125.932 121.223 -0.076 0.000 2.296 44 L HA 0.667 4.992 4.340 -0.024 0.000 0.286 44 L C -0.274 176.577 176.870 -0.031 0.000 1.023 44 L CA -0.084 54.665 54.840 -0.151 0.000 0.812 44 L CB 1.699 43.625 42.059 -0.222 0.000 1.223 44 L HN 0.504 nan 8.230 nan 0.000 0.421 45 V N 3.516 123.377 119.914 -0.087 0.000 2.531 45 V HA 0.461 4.567 4.120 -0.024 0.000 0.301 45 V C -1.085 174.755 176.094 -0.423 0.000 1.034 45 V CA -0.563 61.607 62.300 -0.217 0.000 0.865 45 V CB 1.860 33.608 31.823 -0.126 0.000 0.995 45 V HN 0.767 nan 8.190 nan 0.000 0.424 46 D N 7.833 127.745 120.400 -0.814 0.000 2.316 46 D HA 0.387 5.012 4.640 -0.024 0.000 0.245 46 D C -1.799 174.301 176.300 -0.334 0.000 1.171 46 D CA -1.886 51.583 54.000 -0.884 0.000 0.856 46 D CB 2.364 42.560 40.800 -1.007 0.000 1.090 46 D HN 0.350 nan 8.370 nan 0.000 0.476 47 P HA -0.071 nan 4.420 nan 0.000 0.218 47 P C 1.336 178.588 177.300 -0.081 0.000 1.149 47 P CA 0.601 63.657 63.100 -0.073 0.000 0.817 47 P CB 0.476 32.175 31.700 -0.002 0.000 0.785 48 R N -0.476 119.969 120.500 -0.091 0.000 2.070 48 R HA 0.010 4.336 4.340 -0.024 0.000 0.227 48 R C 2.361 178.608 176.300 -0.088 0.000 1.147 48 R CA 1.569 57.624 56.100 -0.075 0.000 0.924 48 R CB -1.707 28.552 30.300 -0.068 0.000 0.827 48 R HN 0.121 nan 8.270 nan 0.000 0.431 49 S N 0.649 116.278 115.700 -0.118 0.000 2.607 49 S HA -0.021 4.434 4.470 -0.024 0.000 0.224 49 S C 0.499 175.015 174.600 -0.140 0.000 0.969 49 S CA 0.918 59.049 58.200 -0.115 0.000 0.927 49 S CB -0.487 62.644 63.200 -0.114 0.000 0.772 49 S HN 0.465 nan 8.310 nan 0.000 0.533 50 R N 1.030 121.438 120.500 -0.155 0.000 3.034 50 R HA -0.221 4.104 4.340 -0.024 0.000 0.237 50 R C -0.089 176.093 176.300 -0.196 0.000 0.861 50 R CA 1.741 57.745 56.100 -0.160 0.000 0.588 50 R CB -2.922 27.313 30.300 -0.108 0.000 1.035 50 R HN 0.880 nan 8.270 nan 0.000 0.488 51 R N -1.940 118.393 120.500 -0.279 0.000 2.803 51 R HA 0.915 5.240 4.340 -0.024 0.000 0.276 51 R C -0.019 176.003 176.300 -0.463 0.000 0.978 51 R CA -0.293 55.598 56.100 -0.348 0.000 0.939 51 R CB 1.453 31.531 30.300 -0.370 0.000 1.179 51 R HN 0.848 nan 8.270 nan 0.000 0.472 52 R N 1.842 122.049 120.500 -0.489 0.000 2.534 52 R HA 0.464 4.790 4.340 -0.024 0.000 0.301 52 R C -1.695 174.313 176.300 -0.486 0.000 0.961 52 R CA -0.880 54.990 56.100 -0.383 0.000 0.871 52 R CB 0.873 31.045 30.300 -0.214 0.000 1.170 52 R HN 0.694 nan 8.270 nan 0.000 0.446 53 Y N 0.828 121.075 120.300 -0.088 0.000 2.341 53 Y HA 0.501 5.037 4.550 -0.024 0.000 0.338 53 Y C 0.259 176.131 175.900 -0.046 0.000 0.965 53 Y CA -1.215 56.867 58.100 -0.031 0.000 1.108 53 Y CB 2.287 40.752 38.460 0.007 0.000 1.180 53 Y HN 0.399 nan 8.280 nan 0.000 0.458 54 V N 4.536 124.513 119.914 0.105 0.000 2.461 54 V HA 0.250 4.355 4.120 -0.024 0.000 0.275 54 V C 0.319 176.443 176.094 0.049 0.000 1.047 54 V CA -0.885 61.440 62.300 0.042 0.000 0.955 54 V CB 0.958 32.794 31.823 0.022 0.000 0.988 54 V HN 0.707 nan 8.190 nan 0.000 0.471 55 R N 3.886 124.375 120.500 -0.020 0.000 2.288 55 R HA 0.427 4.752 4.340 -0.024 0.000 0.330 55 R C 0.473 176.769 176.300 -0.007 0.000 1.069 55 R CA 0.187 56.247 56.100 -0.067 0.000 0.941 55 R CB 0.314 30.453 30.300 -0.269 0.000 0.998 55 R HN 0.887 nan 8.270 nan 0.000 0.452 56 G N 3.017 111.871 108.800 0.091 0.000 2.849 56 G HA2 0.126 4.072 3.960 -0.024 0.000 0.174 56 G HA3 0.126 4.072 3.960 -0.024 0.000 0.174 56 G C -0.778 174.270 174.900 0.248 0.000 1.370 56 G CA -0.928 44.249 45.100 0.129 0.000 1.040 56 G HN 0.712 nan 8.290 nan 0.000 0.582 57 R N -0.655 119.968 120.500 0.205 0.000 2.478 57 R HA -0.072 4.253 4.340 -0.024 0.000 0.281 57 R C -0.577 175.914 176.300 0.319 0.000 0.939 57 R CA -0.152 56.082 56.100 0.223 0.000 1.120 57 R CB -0.272 30.098 30.300 0.118 0.000 0.885 57 R HN 0.218 nan 8.270 nan 0.000 0.415 58 F N 5.809 125.847 119.950 0.145 0.000 2.495 58 F HA 0.146 4.659 4.527 -0.023 0.000 0.365 58 F C 0.217 175.918 175.800 -0.166 0.000 1.090 58 F CA -0.358 57.557 58.000 -0.141 0.000 1.235 58 F CB 0.673 39.605 39.000 -0.112 0.000 1.119 58 F HN 0.534 nan 8.300 nan 0.000 0.562 59 L N 4.305 124.903 121.223 -1.042 0.000 2.537 59 L HA 0.478 4.804 4.340 -0.024 0.000 0.224 59 L C 0.888 177.190 176.870 -0.946 0.000 1.065 59 L CA 0.405 54.799 54.840 -0.743 0.000 0.860 59 L CB -0.195 41.627 42.059 -0.395 0.000 1.086 59 L HN 0.887 nan 8.230 nan 0.000 0.482 60 G N 0.282 108.140 108.800 -1.570 0.000 2.347 60 G HA2 0.017 3.962 3.960 -0.024 0.000 0.321 60 G HA3 0.017 3.962 3.960 -0.024 0.000 0.321 60 G C -1.609 173.112 174.900 -0.298 0.000 1.412 60 G CA -1.023 43.556 45.100 -0.868 0.000 0.990 60 G HN -0.112 nan 8.290 nan 0.000 0.637 61 K N -0.351 120.063 120.400 0.023 0.000 2.205 61 K HA 0.590 4.896 4.320 -0.024 0.000 0.279 61 K C 0.523 177.156 176.600 0.056 0.000 1.027 61 K CA 0.301 56.653 56.287 0.108 0.000 0.932 61 K CB 1.747 34.342 32.500 0.159 0.000 1.032 61 K HN 0.937 nan 8.250 nan 0.000 0.466 62 G N 1.740 110.582 108.800 0.069 0.000 4.332 62 G HA2 0.493 4.438 3.960 -0.024 0.000 0.321 62 G HA3 0.493 4.438 3.960 -0.024 0.000 0.321 62 G C 0.422 175.350 174.900 0.046 0.000 1.439 62 G CA -0.033 45.101 45.100 0.056 0.000 0.900 62 G HN 0.816 nan 8.290 nan 0.000 0.515 63 G N 1.335 110.156 108.800 0.034 0.000 2.652 63 G HA2 -0.330 3.615 3.960 -0.024 0.000 0.278 63 G HA3 -0.330 3.615 3.960 -0.024 0.000 0.278 63 G C 0.889 175.878 174.900 0.149 0.000 1.263 63 G CA 0.551 45.638 45.100 -0.022 0.000 0.966 63 G HN 0.445 nan 8.290 nan 0.000 0.544 64 F N 2.802 122.786 119.950 0.057 0.000 2.558 64 F HA 0.610 5.123 4.527 -0.023 0.000 0.298 64 F C 2.004 177.853 175.800 0.082 0.000 1.119 64 F CA 0.537 58.574 58.000 0.061 0.000 1.451 64 F CB -0.684 38.346 39.000 0.049 0.000 1.091 64 F HN 0.688 nan 8.300 nan 0.000 0.563 65 A N 0.065 123.041 122.820 0.260 0.000 2.294 65 A HA 0.597 4.902 4.320 -0.024 0.000 0.330 65 A C -0.209 177.483 177.584 0.180 0.000 1.133 65 A CA -0.571 51.589 52.037 0.204 0.000 0.836 65 A CB 0.746 19.839 19.000 0.154 0.000 1.190 65 A HN 0.061 nan 8.150 nan 0.000 0.492 66 K N -0.006 120.516 120.400 0.202 0.000 2.159 66 K HA 0.541 4.847 4.320 -0.024 0.000 0.266 66 K C -1.371 175.292 176.600 0.105 0.000 0.975 66 K CA -0.046 56.360 56.287 0.198 0.000 0.865 66 K CB 1.360 34.056 32.500 0.327 0.000 1.087 66 K HN 0.682 nan 8.250 nan 0.000 0.446 67 C N 3.539 122.767 119.300 -0.121 0.000 2.351 67 C HA 0.604 5.050 4.460 -0.024 0.000 0.326 67 C C -0.858 173.900 174.990 -0.387 0.000 1.272 67 C CA -0.963 57.964 59.018 -0.151 0.000 1.650 67 C CB -0.697 26.946 27.740 -0.163 0.000 2.257 67 C HN 0.630 nan 8.230 nan 0.000 0.505 68 F N 0.783 120.764 119.950 0.051 0.000 2.563 68 F HA 0.394 4.908 4.527 -0.022 0.000 0.316 68 F C 0.494 176.312 175.800 0.030 0.000 1.076 68 F CA -0.749 57.294 58.000 0.072 0.000 0.921 68 F CB 1.042 40.108 39.000 0.111 0.000 1.209 68 F HN 0.525 nan 8.300 nan 0.000 0.462 69 E N 3.098 123.427 120.200 0.215 0.000 2.384 69 E HA 0.367 4.703 4.350 -0.024 0.000 0.266 69 E C -0.803 175.909 176.600 0.186 0.000 1.012 69 E CA 0.005 56.496 56.400 0.150 0.000 0.901 69 E CB 0.939 30.699 29.700 0.099 0.000 0.967 69 E HN 0.501 nan 8.360 nan 0.000 0.435 70 I N -0.989 119.683 120.570 0.169 0.000 2.686 70 I HA 0.488 4.643 4.170 -0.024 0.000 0.295 70 I C -0.665 175.607 176.117 0.259 0.000 1.114 70 I CA -0.854 60.558 61.300 0.188 0.000 1.038 70 I CB 2.318 40.407 38.000 0.147 0.000 1.238 70 I HN 0.284 nan 8.210 nan 0.000 0.420 71 S N 2.361 118.206 115.700 0.243 0.000 2.500 71 S HA 0.417 4.872 4.470 -0.024 0.000 0.301 71 S C -0.749 173.984 174.600 0.221 0.000 1.092 71 S CA -0.802 57.532 58.200 0.224 0.000 1.030 71 S CB 1.819 65.076 63.200 0.095 0.000 1.031 71 S HN 0.773 nan 8.310 nan 0.000 0.483 72 D N 1.283 121.811 120.400 0.213 0.000 2.423 72 D HA 0.220 4.845 4.640 -0.024 0.000 0.238 72 D C 1.406 177.663 176.300 -0.071 0.000 1.142 72 D CA 0.322 54.305 54.000 -0.029 0.000 0.884 72 D CB 1.441 42.259 40.800 0.030 0.000 1.199 72 D HN 0.660 nan 8.370 nan 0.000 0.438 73 A N 3.309 126.034 122.820 -0.158 0.000 1.883 73 A HA -0.111 4.195 4.320 -0.024 0.000 0.217 73 A C 1.486 179.026 177.584 -0.073 0.000 1.186 73 A CA 2.440 54.410 52.037 -0.112 0.000 0.624 73 A CB -0.488 18.425 19.000 -0.144 0.000 0.822 73 A HN 0.750 nan 8.150 nan 0.000 0.444 74 D N -1.978 118.377 120.400 -0.075 0.000 2.837 74 D HA 0.412 5.037 4.640 -0.024 0.000 0.340 74 D C 0.652 176.928 176.300 -0.039 0.000 1.451 74 D CA 0.713 54.683 54.000 -0.050 0.000 0.798 74 D CB -0.547 40.223 40.800 -0.050 0.000 1.169 74 D HN 0.563 nan 8.370 nan 0.000 0.449 75 T N -3.872 110.663 114.554 -0.032 0.000 2.958 75 T HA 0.139 4.474 4.350 -0.024 0.000 0.256 75 T C 1.372 176.063 174.700 -0.014 0.000 0.983 75 T CA 0.793 62.884 62.100 -0.015 0.000 0.924 75 T CB 0.079 68.950 68.868 0.005 0.000 1.136 75 T HN 0.141 nan 8.240 nan 0.000 0.506 76 K N 0.710 121.103 120.400 -0.012 0.000 3.426 76 K HA -0.172 4.134 4.320 -0.024 0.000 0.315 76 K C -0.207 176.375 176.600 -0.030 0.000 1.293 76 K CA 0.907 57.186 56.287 -0.013 0.000 0.955 76 K CB -2.200 30.288 32.500 -0.020 0.000 1.238 76 K HN 0.698 nan 8.250 nan 0.000 0.441 77 E N 1.005 121.183 120.200 -0.036 0.000 2.414 77 E HA 0.156 4.492 4.350 -0.024 0.000 0.263 77 E C -0.050 176.417 176.600 -0.222 0.000 1.000 77 E CA 0.020 56.317 56.400 -0.171 0.000 0.914 77 E CB 0.767 30.352 29.700 -0.191 0.000 0.948 77 E HN -0.024 nan 8.360 nan 0.000 0.444 78 V N 4.785 124.470 119.914 -0.382 0.000 2.435 78 V HA 0.412 4.517 4.120 -0.024 0.000 0.290 78 V C -0.440 175.343 176.094 -0.518 0.000 1.030 78 V CA -0.464 61.682 62.300 -0.256 0.000 0.881 78 V CB 0.493 32.245 31.823 -0.119 0.000 0.983 78 V HN 0.476 nan 8.190 nan 0.000 0.445 79 F N 1.278 121.223 119.950 -0.008 0.000 2.654 79 F HA 0.813 5.325 4.527 -0.025 0.000 0.334 79 F C 0.453 176.231 175.800 -0.037 0.000 1.078 79 F CA -1.025 56.946 58.000 -0.049 0.000 0.986 79 F CB 1.567 40.511 39.000 -0.094 0.000 1.362 79 F HN 0.512 nan 8.300 nan 0.000 0.498 80 A N 0.509 123.429 122.820 0.167 0.000 2.276 80 A HA 0.630 4.936 4.320 -0.024 0.000 0.300 80 A C -0.014 177.592 177.584 0.037 0.000 1.235 80 A CA -0.219 51.856 52.037 0.065 0.000 0.867 80 A CB -0.289 18.702 19.000 -0.015 0.000 1.137 80 A HN 0.893 nan 8.150 nan 0.000 0.527 81 G N 1.698 110.532 108.800 0.058 0.000 2.335 81 G HA2 0.493 4.438 3.960 -0.024 0.000 0.314 81 G HA3 0.493 4.438 3.960 -0.024 0.000 0.314 81 G C -0.307 174.647 174.900 0.091 0.000 1.129 81 G CA -0.548 44.568 45.100 0.026 0.000 0.912 81 G HN 0.797 nan 8.290 nan 0.000 0.443 82 K N 3.291 123.714 120.400 0.037 0.000 2.293 82 K HA 0.533 4.839 4.320 -0.024 0.000 0.267 82 K C -0.620 176.033 176.600 0.089 0.000 1.010 82 K CA -0.651 55.676 56.287 0.066 0.000 0.875 82 K CB 0.720 33.237 32.500 0.028 0.000 1.106 82 K HN 0.380 nan 8.250 nan 0.000 0.450 83 I N 5.069 125.725 120.570 0.143 0.000 2.382 83 I HA 0.254 4.409 4.170 -0.024 0.000 0.286 83 I C -0.896 175.301 176.117 0.134 0.000 1.002 83 I CA -1.234 60.125 61.300 0.099 0.000 1.135 83 I CB 1.865 39.925 38.000 0.101 0.000 1.288 83 I HN 0.264 nan 8.210 nan 0.000 0.448 84 V N 7.881 127.858 119.914 0.105 0.000 2.378 84 V HA 0.346 4.452 4.120 -0.024 0.000 0.288 84 V C -2.325 173.869 176.094 0.167 0.000 1.016 84 V CA -2.010 60.385 62.300 0.159 0.000 0.840 84 V CB 1.582 33.480 31.823 0.125 0.000 0.994 84 V HN 0.532 nan 8.190 nan 0.000 0.431 85 P HA 0.207 nan 4.420 nan 0.000 0.271 85 P C 0.493 177.681 177.300 -0.186 0.000 1.220 85 P CA -0.125 62.917 63.100 -0.097 0.000 0.768 85 P CB 0.620 32.277 31.700 -0.072 0.000 0.848 86 K N 1.490 121.723 120.400 -0.277 0.000 2.280 86 K HA -0.105 4.200 4.320 -0.024 0.000 0.202 86 K C 1.864 178.348 176.600 -0.194 0.000 1.047 86 K CA 1.556 57.724 56.287 -0.199 0.000 0.942 86 K CB -0.255 32.130 32.500 -0.192 0.000 0.739 86 K HN 0.532 nan 8.250 nan 0.000 0.457 87 S N 1.001 116.565 115.700 -0.228 0.000 2.419 87 S HA -0.109 4.346 4.470 -0.024 0.000 0.233 87 S C 1.686 176.160 174.600 -0.209 0.000 1.016 87 S CA 0.908 58.992 58.200 -0.193 0.000 0.974 87 S CB -0.310 62.781 63.200 -0.183 0.000 0.786 87 S HN 0.236 nan 8.310 nan 0.000 0.492 88 L N 0.128 121.188 121.223 -0.271 0.000 2.611 88 L HA 0.396 4.721 4.340 -0.024 0.000 0.229 88 L C 0.999 177.639 176.870 -0.383 0.000 1.137 88 L CA 0.154 54.733 54.840 -0.435 0.000 0.901 88 L CB -0.083 41.541 42.059 -0.725 0.000 1.098 88 L HN 0.273 nan 8.230 nan 0.000 0.456 89 L N -1.057 120.038 121.223 -0.212 0.000 2.857 89 L HA 0.149 4.474 4.340 -0.024 0.000 0.249 89 L C 1.667 178.466 176.870 -0.118 0.000 1.172 89 L CA -0.119 54.650 54.840 -0.120 0.000 0.980 89 L CB 0.277 42.297 42.059 -0.064 0.000 1.299 89 L HN 0.217 nan 8.230 nan 0.000 0.535 90 L N -0.193 120.947 121.223 -0.138 0.000 2.083 90 L HA -0.118 4.207 4.340 -0.024 0.000 0.209 90 L C 0.973 177.755 176.870 -0.148 0.000 1.083 90 L CA 1.216 55.983 54.840 -0.122 0.000 0.752 90 L CB -0.320 41.674 42.059 -0.109 0.000 0.899 90 L HN 0.190 nan 8.230 nan 0.000 0.433 91 K N 0.891 121.169 120.400 -0.205 0.000 2.349 91 K HA 0.070 4.375 4.320 -0.024 0.000 0.289 91 K C -1.401 174.896 176.600 -0.505 0.000 1.064 91 K CA -1.441 54.607 56.287 -0.398 0.000 0.947 91 K CB 0.971 33.184 32.500 -0.478 0.000 1.007 91 K HN -0.150 nan 8.250 nan 0.000 0.478 92 P HA -0.260 nan 4.420 nan 0.000 0.217 92 P C 0.737 177.952 177.300 -0.143 0.000 1.148 92 P CA 1.570 64.552 63.100 -0.196 0.000 0.834 92 P CB -0.091 31.556 31.700 -0.088 0.000 0.783 93 H N -0.555 118.528 119.070 0.023 0.000 2.321 93 H HA -0.068 4.473 4.556 -0.025 0.000 0.300 93 H C 1.813 177.168 175.328 0.045 0.000 1.087 93 H CA 0.996 57.060 56.048 0.028 0.000 1.319 93 H CB -1.142 28.636 29.762 0.027 0.000 1.379 93 H HN 0.142 nan 8.280 nan 0.000 0.501 94 Q N 0.838 120.655 119.800 0.029 0.000 2.172 94 Q HA -0.036 4.289 4.340 -0.024 0.000 0.200 94 Q C 2.460 178.502 176.000 0.069 0.000 0.964 94 Q CA 0.487 56.360 55.803 0.116 0.000 0.855 94 Q CB -0.207 28.642 28.738 0.185 0.000 0.918 94 Q HN 0.471 nan 8.270 nan 0.000 0.444 95 R N 0.839 121.336 120.500 -0.004 0.000 2.092 95 R HA -0.116 4.209 4.340 -0.024 0.000 0.231 95 R C 1.620 177.928 176.300 0.012 0.000 1.119 95 R CA 1.208 57.307 56.100 -0.001 0.000 0.970 95 R CB 0.146 30.428 30.300 -0.029 0.000 0.864 95 R HN 0.289 nan 8.270 nan 0.000 0.440 96 E N -0.223 119.988 120.200 0.017 0.000 2.152 96 E HA -0.122 4.213 4.350 -0.024 0.000 0.192 96 E C 1.860 178.474 176.600 0.023 0.000 0.983 96 E CA 0.783 57.195 56.400 0.021 0.000 0.818 96 E CB 0.264 29.982 29.700 0.030 0.000 0.758 96 E HN 0.148 nan 8.360 nan 0.000 0.467 97 K N 0.318 120.743 120.400 0.041 0.000 2.062 97 K HA -0.113 4.192 4.320 -0.024 0.000 0.205 97 K C 2.047 178.661 176.600 0.023 0.000 1.051 97 K CA 0.902 57.208 56.287 0.032 0.000 0.941 97 K CB -0.383 32.143 32.500 0.043 0.000 0.719 97 K HN 0.169 nan 8.250 nan 0.000 0.440 98 M N 1.852 121.473 119.600 0.035 0.000 2.117 98 M HA -0.165 4.301 4.480 -0.024 0.000 0.262 98 M C 2.075 178.358 176.300 -0.028 0.000 1.065 98 M CA 2.028 57.343 55.300 0.025 0.000 1.114 98 M CB -0.281 32.348 32.600 0.049 0.000 1.361 98 M HN 0.161 nan 8.290 nan 0.000 0.408 99 S N -0.398 115.279 115.700 -0.037 0.000 2.406 99 S HA -0.127 4.329 4.470 -0.024 0.000 0.228 99 S C 1.905 176.455 174.600 -0.085 0.000 1.020 99 S CA 1.208 59.359 58.200 -0.081 0.000 0.965 99 S CB -0.694 62.481 63.200 -0.042 0.000 0.798 99 S HN 0.600 nan 8.310 nan 0.000 0.488 100 M N 2.101 121.674 119.600 -0.045 0.000 2.099 100 M HA 0.084 4.549 4.480 -0.024 0.000 0.262 100 M C 2.005 178.280 176.300 -0.043 0.000 1.067 100 M CA 1.558 56.834 55.300 -0.041 0.000 1.124 100 M CB -1.002 31.586 32.600 -0.019 0.000 1.353 100 M HN 0.378 nan 8.290 nan 0.000 0.410 101 E N 0.001 120.194 120.200 -0.011 0.000 2.048 101 E HA -0.262 4.073 4.350 -0.024 0.000 0.202 101 E C 2.033 178.635 176.600 0.003 0.000 1.021 101 E CA 2.329 58.753 56.400 0.041 0.000 0.825 101 E CB -0.443 29.303 29.700 0.077 0.000 0.756 101 E HN 0.602 nan 8.360 nan 0.000 0.454 102 I N 0.550 121.074 120.570 -0.075 0.000 2.226 102 I HA -0.292 3.864 4.170 -0.024 0.000 0.245 102 I C 2.802 178.703 176.117 -0.358 0.000 1.100 102 I CA 1.192 62.359 61.300 -0.222 0.000 1.374 102 I CB -0.361 37.395 38.000 -0.405 0.000 1.057 102 I HN 0.130 nan 8.210 nan 0.000 0.413 103 S N 1.209 116.764 115.700 -0.243 0.000 2.374 103 S HA -0.198 4.258 4.470 -0.024 0.000 0.227 103 S C 2.016 176.495 174.600 -0.202 0.000 1.037 103 S CA 1.472 59.555 58.200 -0.196 0.000 1.024 103 S CB -0.429 62.702 63.200 -0.116 0.000 0.861 103 S HN 0.394 nan 8.310 nan 0.000 0.456 104 I N 0.182 120.644 120.570 -0.180 0.000 2.235 104 I HA -0.057 4.098 4.170 -0.024 0.000 0.241 104 I C 2.614 178.539 176.117 -0.319 0.000 1.085 104 I CA 1.522 62.701 61.300 -0.202 0.000 1.378 104 I CB -0.611 37.303 38.000 -0.143 0.000 1.076 104 I HN 0.446 nan 8.210 nan 0.000 0.415 105 H N 1.598 120.383 119.070 -0.474 0.000 2.352 105 H HA -0.223 4.318 4.556 -0.024 0.000 0.299 105 H C 2.408 177.375 175.328 -0.602 0.000 1.097 105 H CA 1.734 57.447 56.048 -0.558 0.000 1.311 105 H CB 0.146 29.797 29.762 -0.185 0.000 1.377 105 H HN 0.232 nan 8.280 nan 0.000 0.504 106 R N 0.427 120.429 120.500 -0.830 0.000 2.237 106 R HA -0.050 4.275 4.340 -0.024 0.000 0.219 106 R C 2.035 178.140 176.300 -0.325 0.000 1.080 106 R CA 1.349 56.852 56.100 -0.996 0.000 0.995 106 R CB -0.230 29.366 30.300 -1.173 0.000 0.875 106 R HN 0.242 nan 8.270 nan 0.000 0.462 107 S N 0.369 115.934 115.700 -0.226 0.000 2.562 107 S HA 0.134 4.590 4.470 -0.024 0.000 0.221 107 S C 0.732 175.333 174.600 0.002 0.000 0.975 107 S CA -0.283 57.861 58.200 -0.093 0.000 0.918 107 S CB -0.173 62.969 63.200 -0.096 0.000 0.772 107 S HN 0.225 nan 8.310 nan 0.000 0.531 108 L N 1.478 122.715 121.223 0.025 0.000 2.334 108 L HA 0.803 5.129 4.340 -0.024 0.000 0.275 108 L C -0.156 176.829 176.870 0.193 0.000 1.036 108 L CA -0.769 54.191 54.840 0.200 0.000 0.807 108 L CB 1.633 43.780 42.059 0.146 0.000 1.231 108 L HN 0.185 nan 8.230 nan 0.000 0.438 109 A N 2.154 125.091 122.820 0.195 0.000 2.604 109 A HA 0.536 4.841 4.320 -0.024 0.000 0.285 109 A C -1.358 176.075 177.584 -0.251 0.000 1.095 109 A CA -0.387 51.659 52.037 0.014 0.000 0.842 109 A CB 0.454 19.487 19.000 0.055 0.000 1.385 109 A HN 0.815 nan 8.150 nan 0.000 0.404 110 H N 1.359 120.187 119.070 -0.404 0.000 3.046 110 H HA 0.283 4.824 4.556 -0.025 0.000 0.363 110 H C 0.371 175.544 175.328 -0.258 0.000 1.203 110 H CA -0.126 55.608 56.048 -0.524 0.000 1.169 110 H CB 2.057 31.258 29.762 -0.935 0.000 1.851 110 H HN 0.742 nan 8.280 nan 0.000 0.546 111 Q N 1.367 120.737 119.800 -0.716 0.000 2.297 111 Q HA -0.126 4.199 4.340 -0.024 0.000 0.208 111 Q C 0.001 175.693 176.000 -0.513 0.000 0.981 111 Q CA 1.475 56.929 55.803 -0.582 0.000 0.876 111 Q CB 0.209 28.497 28.738 -0.751 0.000 0.921 111 Q HN 0.532 nan 8.270 nan 0.000 0.446 112 H N -1.038 118.107 119.070 0.126 0.000 2.512 112 H HA 0.310 4.852 4.556 -0.023 0.000 0.276 112 H C -0.929 174.544 175.328 0.243 0.000 1.126 112 H CA -0.057 56.120 56.048 0.215 0.000 1.060 112 H CB 0.690 30.572 29.762 0.200 0.000 1.646 112 H HN -0.034 nan 8.280 nan 0.000 0.571 113 V N 1.375 121.471 119.914 0.304 0.000 2.656 113 V HA 0.152 4.258 4.120 -0.024 0.000 0.307 113 V C 0.450 176.741 176.094 0.328 0.000 1.051 113 V CA -1.001 61.503 62.300 0.339 0.000 0.893 113 V CB 3.021 35.045 31.823 0.335 0.000 0.999 113 V HN -0.066 nan 8.190 nan 0.000 0.426 114 V N 3.786 123.957 119.914 0.428 0.000 2.509 114 V HA 0.168 4.274 4.120 -0.024 0.000 0.297 114 V C 1.298 177.661 176.094 0.449 0.000 1.014 114 V CA 0.600 63.151 62.300 0.418 0.000 1.127 114 V CB 0.491 32.580 31.823 0.443 0.000 0.925 114 V HN 1.053 nan 8.190 nan 0.000 0.480 115 G N 4.294 113.254 108.800 0.268 0.000 2.432 115 G HA2 0.257 4.202 3.960 -0.024 0.000 0.239 115 G HA3 0.257 4.202 3.960 -0.024 0.000 0.239 115 G C -0.817 174.101 174.900 0.030 0.000 1.291 115 G CA -0.204 44.972 45.100 0.126 0.000 0.863 115 G HN 0.638 nan 8.290 nan 0.000 0.560 116 F N 2.644 122.427 119.950 -0.278 0.000 2.402 116 F HA 0.413 4.925 4.527 -0.025 0.000 0.355 116 F C 1.008 176.591 175.800 -0.362 0.000 1.123 116 F CA -0.881 56.922 58.000 -0.329 0.000 1.021 116 F CB 1.211 40.002 39.000 -0.347 0.000 1.160 116 F HN 0.602 nan 8.300 nan 0.000 0.451 117 H N 3.837 122.750 119.070 -0.263 0.000 2.648 117 H HA 0.412 4.953 4.556 -0.025 0.000 0.265 117 H C 0.869 176.108 175.328 -0.148 0.000 0.961 117 H CA 0.689 56.657 56.048 -0.132 0.000 1.185 117 H CB 1.010 30.649 29.762 -0.206 0.000 1.449 117 H HN 0.749 nan 8.280 nan 0.000 0.523 118 G N 0.687 109.299 108.800 -0.312 0.000 2.336 118 G HA2 0.289 4.235 3.960 -0.024 0.000 0.300 118 G HA3 0.289 4.235 3.960 -0.024 0.000 0.300 118 G C -1.859 173.034 174.900 -0.011 0.000 1.375 118 G CA -0.645 44.472 45.100 0.028 0.000 0.885 118 G HN 0.185 nan 8.290 nan 0.000 0.599 119 F N -0.776 119.245 119.950 0.117 0.000 2.645 119 F HA 0.923 5.436 4.527 -0.024 0.000 0.310 119 F C -0.926 175.056 175.800 0.303 0.000 1.102 119 F CA -1.514 56.533 58.000 0.077 0.000 0.952 119 F CB 1.765 40.843 39.000 0.130 0.000 1.326 119 F HN 1.108 nan 8.300 nan 0.000 0.456 120 F N -0.707 119.281 119.950 0.063 0.000 3.052 120 F HA 0.809 5.321 4.527 -0.024 0.000 0.323 120 F C -1.890 174.090 175.800 0.301 0.000 1.178 120 F CA -1.196 56.805 58.000 0.003 0.000 0.892 120 F CB 1.555 40.564 39.000 0.015 0.000 1.416 120 F HN 0.763 nan 8.300 nan 0.000 0.488 121 E N -0.275 120.210 120.200 0.475 0.000 2.390 121 E HA 0.491 4.826 4.350 -0.024 0.000 0.280 121 E C -2.159 174.700 176.600 0.433 0.000 0.992 121 E CA -1.001 55.605 56.400 0.344 0.000 0.790 121 E CB 2.840 32.639 29.700 0.164 0.000 1.248 121 E HN 0.637 nan 8.360 nan 0.000 0.447 122 D N 0.572 121.212 120.400 0.400 0.000 2.658 122 D HA 0.201 4.827 4.640 -0.024 0.000 0.243 122 D C 0.368 176.754 176.300 0.143 0.000 1.159 122 D CA -0.620 53.567 54.000 0.313 0.000 1.084 122 D CB -0.091 40.967 40.800 0.431 0.000 1.227 122 D HN 0.309 nan 8.370 nan 0.000 0.636 123 N N -0.508 118.254 118.700 0.104 0.000 2.459 123 N HA -0.033 4.692 4.740 -0.024 0.000 0.181 123 N C -0.035 175.426 175.510 -0.082 0.000 1.046 123 N CA 0.809 53.869 53.050 0.017 0.000 0.904 123 N CB 0.069 38.567 38.487 0.019 0.000 0.964 123 N HN 0.396 nan 8.380 nan 0.000 0.444 124 D N -1.536 118.781 120.400 -0.139 0.000 2.473 124 D HA 0.150 4.776 4.640 -0.024 0.000 0.242 124 D C -0.294 175.480 176.300 -0.876 0.000 1.106 124 D CA 0.216 53.915 54.000 -0.501 0.000 0.854 124 D CB 0.787 41.235 40.800 -0.587 0.000 1.192 124 D HN 0.042 nan 8.370 nan 0.000 0.503 125 F N 0.444 120.253 119.950 -0.235 0.000 2.601 125 F HA 0.392 4.904 4.527 -0.025 0.000 0.309 125 F C -0.251 175.150 175.800 -0.665 0.000 1.089 125 F CA -1.208 56.493 58.000 -0.499 0.000 0.940 125 F CB 2.052 40.578 39.000 -0.791 0.000 1.273 125 F HN -0.442 nan 8.300 nan 0.000 0.450 126 V N 2.799 122.518 119.914 -0.324 0.000 2.439 126 V HA 0.375 4.480 4.120 -0.024 0.000 0.282 126 V C -0.774 175.046 176.094 -0.458 0.000 1.039 126 V CA -0.644 61.480 62.300 -0.293 0.000 0.913 126 V CB 0.986 32.780 31.823 -0.047 0.000 0.983 126 V HN 0.464 nan 8.190 nan 0.000 0.460 127 F N 3.593 123.432 119.950 -0.185 0.000 2.444 127 F HA 0.653 5.165 4.527 -0.025 0.000 0.342 127 F C -0.004 175.556 175.800 -0.399 0.000 1.121 127 F CA -0.892 56.855 58.000 -0.423 0.000 0.997 127 F CB 1.769 40.189 39.000 -0.967 0.000 1.130 127 F HN 0.143 nan 8.300 nan 0.000 0.454 128 V N 4.108 123.957 119.914 -0.108 0.000 2.448 128 V HA 0.434 4.540 4.120 -0.024 0.000 0.295 128 V C -0.510 175.416 176.094 -0.281 0.000 1.025 128 V CA -0.891 61.307 62.300 -0.169 0.000 0.859 128 V CB 1.834 33.605 31.823 -0.087 0.000 0.988 128 V HN 0.501 nan 8.190 nan 0.000 0.431 129 V N 7.075 126.731 119.914 -0.430 0.000 2.318 129 V HA 0.471 4.577 4.120 -0.024 0.000 0.271 129 V C -0.065 175.791 176.094 -0.396 0.000 1.030 129 V CA -0.150 61.884 62.300 -0.443 0.000 0.844 129 V CB 0.880 32.347 31.823 -0.593 0.000 1.015 129 V HN 0.631 nan 8.190 nan 0.000 0.460 130 L N 2.686 123.813 121.223 -0.160 0.000 2.303 130 L HA 0.586 4.911 4.340 -0.024 0.000 0.266 130 L C 0.463 177.496 176.870 0.273 0.000 1.011 130 L CA -0.820 54.014 54.840 -0.010 0.000 0.818 130 L CB 1.661 43.684 42.059 -0.059 0.000 1.326 130 L HN 0.516 nan 8.230 nan 0.000 0.435 131 E N 1.216 121.620 120.200 0.339 0.000 2.465 131 E HA 0.034 4.370 4.350 -0.024 0.000 0.260 131 E C -1.029 175.643 176.600 0.121 0.000 0.980 131 E CA -0.520 56.057 56.400 0.295 0.000 0.927 131 E CB 0.883 30.752 29.700 0.281 0.000 0.934 131 E HN 0.275 nan 8.360 nan 0.000 0.459 132 L N 6.142 127.397 121.223 0.054 0.000 2.313 132 L HA 0.188 4.513 4.340 -0.024 0.000 0.282 132 L C -1.191 175.684 176.870 0.008 0.000 1.092 132 L CA -0.213 54.628 54.840 0.001 0.000 0.831 132 L CB 0.505 42.541 42.059 -0.038 0.000 1.159 132 L HN 0.581 nan 8.230 nan 0.000 0.442 133 C N 5.891 125.190 119.300 -0.001 0.000 2.301 133 C HA 0.408 4.853 4.460 -0.024 0.000 0.313 133 C C 1.507 176.522 174.990 0.041 0.000 1.121 133 C CA -0.707 58.339 59.018 0.046 0.000 1.507 133 C CB 0.112 27.906 27.740 0.090 0.000 1.975 133 C HN 0.851 nan 8.230 nan 0.000 0.425 134 R N 0.961 121.485 120.500 0.040 0.000 2.313 134 R HA 0.077 4.403 4.340 -0.024 0.000 0.199 134 R C 0.985 177.311 176.300 0.044 0.000 0.958 134 R CA 0.439 56.556 56.100 0.028 0.000 1.047 134 R CB 0.176 30.488 30.300 0.019 0.000 0.955 134 R HN 0.485 nan 8.270 nan 0.000 0.481 135 R N 1.087 121.630 120.500 0.071 0.000 2.791 135 R HA 0.201 4.526 4.340 -0.024 0.000 0.357 135 R C 0.191 176.543 176.300 0.087 0.000 1.173 135 R CA -0.295 55.850 56.100 0.075 0.000 1.060 135 R CB -0.029 30.323 30.300 0.086 0.000 1.406 135 R HN 0.098 nan 8.270 nan 0.000 0.580 136 R N -0.508 120.051 120.500 0.098 0.000 3.974 136 R HA -0.216 4.109 4.340 -0.024 0.000 0.376 136 R C 0.448 176.847 176.300 0.165 0.000 0.241 136 R CA 1.540 57.713 56.100 0.121 0.000 1.218 136 R CB -1.959 28.377 30.300 0.060 0.000 1.032 136 R HN 0.496 nan 8.270 nan 0.000 0.547 137 S N -1.257 114.476 115.700 0.055 0.000 2.720 137 S HA 0.621 5.076 4.470 -0.024 0.000 0.287 137 S C 1.218 175.756 174.600 -0.104 0.000 1.168 137 S CA -0.681 57.480 58.200 -0.066 0.000 0.832 137 S CB 1.460 64.510 63.200 -0.250 0.000 1.166 137 S HN 0.457 nan 8.310 nan 0.000 0.493 138 L N 0.575 121.688 121.223 -0.182 0.000 2.362 138 L HA 0.004 4.330 4.340 -0.024 0.000 0.219 138 L C 2.255 179.085 176.870 -0.066 0.000 1.134 138 L CA 0.573 55.307 54.840 -0.176 0.000 0.807 138 L CB -0.653 41.258 42.059 -0.247 0.000 0.927 138 L HN 0.662 nan 8.230 nan 0.000 0.447 139 L N 0.278 121.460 121.223 -0.067 0.000 2.017 139 L HA -0.210 4.116 4.340 -0.024 0.000 0.208 139 L C 2.332 179.236 176.870 0.057 0.000 1.073 139 L CA 1.896 56.742 54.840 0.009 0.000 0.745 139 L CB -0.332 41.708 42.059 -0.031 0.000 0.894 139 L HN 0.108 nan 8.230 nan 0.000 0.432 140 E N -0.426 119.783 120.200 0.014 0.000 2.072 140 E HA -0.200 4.136 4.350 -0.024 0.000 0.191 140 E C 2.155 178.764 176.600 0.016 0.000 0.985 140 E CA 1.467 57.877 56.400 0.016 0.000 0.801 140 E CB -0.503 29.203 29.700 0.011 0.000 0.750 140 E HN 0.548 nan 8.360 nan 0.000 0.452 141 L N 0.175 121.406 121.223 0.014 0.000 2.017 141 L HA -0.243 4.082 4.340 -0.024 0.000 0.208 141 L C 2.477 179.369 176.870 0.036 0.000 1.073 141 L CA 1.916 56.767 54.840 0.019 0.000 0.745 141 L CB -0.225 41.831 42.059 -0.004 0.000 0.894 141 L HN 0.258 nan 8.230 nan 0.000 0.432 142 H N 0.090 119.145 119.070 -0.025 0.000 2.352 142 H HA -0.202 4.368 4.556 0.023 0.000 0.299 142 H C 2.145 177.475 175.328 0.002 0.000 1.097 142 H CA 2.142 58.186 56.048 -0.007 0.000 1.311 142 H CB -0.014 29.743 29.762 -0.008 0.000 1.377 142 H HN 0.261 nan 8.280 nan 0.000 0.504 143 K N -0.067 120.235 120.400 -0.164 0.000 2.152 143 K HA -0.116 4.190 4.320 -0.024 0.000 0.206 143 K C 2.341 178.846 176.600 -0.158 0.000 1.048 143 K CA 1.608 57.779 56.287 -0.194 0.000 0.933 143 K CB 0.022 32.497 32.500 -0.042 0.000 0.721 143 K HN 0.398 nan 8.250 nan 0.000 0.447 144 R N -0.269 120.174 120.500 -0.096 0.000 2.140 144 R HA 0.103 4.429 4.340 -0.024 0.000 0.213 144 R C 2.124 178.385 176.300 -0.064 0.000 1.059 144 R CA 0.406 56.470 56.100 -0.060 0.000 1.000 144 R CB 0.200 30.486 30.300 -0.024 0.000 0.910 144 R HN -0.009 nan 8.270 nan 0.000 0.455 145 R N 0.475 120.932 120.500 -0.070 0.000 2.225 145 R HA 0.143 4.468 4.340 -0.024 0.000 0.194 145 R C 0.545 176.808 176.300 -0.062 0.000 0.957 145 R CA 0.097 56.174 56.100 -0.038 0.000 1.042 145 R CB 0.216 30.525 30.300 0.014 0.000 1.004 145 R HN 0.017 nan 8.270 nan 0.000 0.509 146 K N 0.197 120.501 120.400 -0.160 0.000 1.867 146 K HA -0.248 4.058 4.320 -0.024 0.000 0.140 146 K C 0.363 176.982 176.600 0.031 0.000 1.408 146 K CA 1.777 57.979 56.287 -0.143 0.000 0.461 146 K CB -1.884 30.559 32.500 -0.094 0.000 0.594 146 K HN 0.305 nan 8.250 nan 0.000 0.888 147 A N 2.316 125.163 122.820 0.045 0.000 2.524 147 A HA 0.363 4.668 4.320 -0.024 0.000 0.250 147 A C 0.778 178.400 177.584 0.064 0.000 1.078 147 A CA 0.078 52.155 52.037 0.066 0.000 0.761 147 A CB -0.446 18.587 19.000 0.056 0.000 1.012 147 A HN 0.314 nan 8.150 nan 0.000 0.500 148 L N 1.928 123.203 121.223 0.087 0.000 2.456 148 L HA 0.352 4.677 4.340 -0.024 0.000 0.257 148 L C 1.398 178.319 176.870 0.085 0.000 1.162 148 L CA -0.568 54.330 54.840 0.097 0.000 0.808 148 L CB 0.690 42.836 42.059 0.145 0.000 1.136 148 L HN 0.868 nan 8.230 nan 0.000 0.466 149 T N -3.187 111.415 114.554 0.080 0.000 2.898 149 T HA 0.023 4.358 4.350 -0.024 0.000 0.301 149 T C 0.872 175.630 174.700 0.097 0.000 1.049 149 T CA -0.483 61.660 62.100 0.072 0.000 1.095 149 T CB 1.247 70.147 68.868 0.053 0.000 0.976 149 T HN 0.758 nan 8.240 nan 0.000 0.539 150 E N 1.645 121.902 120.200 0.094 0.000 2.085 150 E HA -0.115 4.221 4.350 -0.024 0.000 0.194 150 E C -0.794 175.872 176.600 0.109 0.000 0.994 150 E CA 1.211 57.685 56.400 0.124 0.000 0.801 150 E CB -0.999 28.767 29.700 0.109 0.000 0.743 150 E HN 0.597 nan 8.360 nan 0.000 0.453 151 P HA -0.155 nan 4.420 nan 0.000 0.216 151 P C 0.549 177.908 177.300 0.099 0.000 1.150 151 P CA 1.450 64.608 63.100 0.097 0.000 0.837 151 P CB -0.011 31.811 31.700 0.203 0.000 0.786 152 E N -0.344 119.916 120.200 0.100 0.000 2.072 152 E HA -0.132 4.204 4.350 -0.024 0.000 0.191 152 E C 2.134 178.864 176.600 0.217 0.000 0.985 152 E CA 1.160 57.618 56.400 0.098 0.000 0.801 152 E CB -0.595 29.169 29.700 0.108 0.000 0.750 152 E HN 0.147 nan 8.360 nan 0.000 0.452 153 A N 2.168 125.128 122.820 0.233 0.000 1.877 153 A HA -0.248 4.058 4.320 -0.024 0.000 0.216 153 A C 2.179 179.964 177.584 0.334 0.000 1.186 153 A CA 1.945 54.152 52.037 0.284 0.000 0.620 153 A CB -0.606 18.535 19.000 0.235 0.000 0.822 153 A HN 0.270 nan 8.150 nan 0.000 0.443 154 R N -2.091 118.587 120.500 0.296 0.000 2.115 154 R HA -0.137 4.188 4.340 -0.024 0.000 0.230 154 R C 2.074 178.534 176.300 0.267 0.000 1.111 154 R CA 1.603 57.875 56.100 0.287 0.000 0.976 154 R CB -0.869 29.315 30.300 -0.193 0.000 0.870 154 R HN 0.507 nan 8.270 nan 0.000 0.445 155 Y N 1.077 121.385 120.300 0.014 0.000 2.053 155 Y HA -0.311 4.223 4.550 -0.028 0.000 0.277 155 Y C 1.651 177.489 175.900 -0.103 0.000 1.159 155 Y CA 1.784 59.811 58.100 -0.122 0.000 1.125 155 Y CB -0.426 37.858 38.460 -0.293 0.000 0.969 155 Y HN -0.026 nan 8.280 nan 0.000 0.492 156 Y N -0.134 120.251 120.300 0.141 0.000 2.200 156 Y HA -0.188 4.348 4.550 -0.023 0.000 0.290 156 Y C 2.414 178.291 175.900 -0.038 0.000 1.137 156 Y CA 1.504 59.607 58.100 0.005 0.000 1.163 156 Y CB -0.809 37.729 38.460 0.130 0.000 0.988 156 Y HN 0.149 nan 8.280 nan 0.000 0.518 157 L N -0.551 120.831 121.223 0.265 0.000 2.046 157 L HA -0.224 4.102 4.340 -0.024 0.000 0.208 157 L C 2.652 179.627 176.870 0.174 0.000 1.077 157 L CA 1.441 56.452 54.840 0.285 0.000 0.747 157 L CB -0.454 41.875 42.059 0.451 0.000 0.896 157 L HN 0.098 nan 8.230 nan 0.000 0.432 158 R N 0.086 120.646 120.500 0.101 0.000 2.091 158 R HA -0.213 4.112 4.340 -0.024 0.000 0.238 158 R C 2.295 178.379 176.300 -0.360 0.000 1.136 158 R CA 1.715 57.600 56.100 -0.357 0.000 0.959 158 R CB -0.117 29.978 30.300 -0.341 0.000 0.856 158 R HN 0.446 nan 8.270 nan 0.000 0.437 159 Q N 0.006 119.557 119.800 -0.415 0.000 2.084 159 Q HA -0.143 4.182 4.340 -0.024 0.000 0.202 159 Q C 2.233 177.995 176.000 -0.396 0.000 0.978 159 Q CA 1.669 57.058 55.803 -0.689 0.000 0.844 159 Q CB -0.097 28.091 28.738 -0.917 0.000 0.898 159 Q HN 0.440 nan 8.270 nan 0.000 0.426 160 I N 0.109 120.565 120.570 -0.190 0.000 2.226 160 I HA -0.248 3.908 4.170 -0.024 0.000 0.245 160 I C 2.186 178.239 176.117 -0.107 0.000 1.100 160 I CA 0.854 62.096 61.300 -0.097 0.000 1.374 160 I CB -0.229 37.743 38.000 -0.046 0.000 1.057 160 I HN 0.027 nan 8.210 nan 0.000 0.413 161 V N 0.839 120.674 119.914 -0.131 0.000 2.358 161 V HA -0.239 3.866 4.120 -0.024 0.000 0.246 161 V C 2.375 178.375 176.094 -0.156 0.000 1.047 161 V CA 1.520 63.731 62.300 -0.149 0.000 1.035 161 V CB -0.459 31.253 31.823 -0.185 0.000 0.658 161 V HN 0.348 nan 8.190 nan 0.000 0.452 162 L N 0.439 121.571 121.223 -0.152 0.000 2.046 162 L HA -0.107 4.219 4.340 -0.024 0.000 0.208 162 L C 2.641 179.484 176.870 -0.045 0.000 1.077 162 L CA 1.875 56.686 54.840 -0.048 0.000 0.747 162 L CB -1.087 41.002 42.059 0.050 0.000 0.896 162 L HN 0.463 nan 8.230 nan 0.000 0.432 163 G N -1.286 107.517 108.800 0.005 0.000 2.421 163 G HA2 -0.313 3.632 3.960 -0.024 0.000 0.216 163 G HA3 -0.313 3.632 3.960 -0.024 0.000 0.216 163 G C 1.777 176.643 174.900 -0.057 0.000 1.171 163 G CA 0.859 45.955 45.100 -0.006 0.000 0.775 163 G HN 0.471 nan 8.290 nan 0.000 0.543 164 C N -0.029 119.214 119.300 -0.095 0.000 2.435 164 C HA 0.029 4.475 4.460 -0.024 0.000 0.279 164 C C 2.782 177.576 174.990 -0.326 0.000 1.321 164 C CA 1.499 60.405 59.018 -0.186 0.000 1.752 164 C CB -0.864 26.736 27.740 -0.234 0.000 1.959 164 C HN 0.613 nan 8.230 nan 0.000 0.500 165 Q N -1.192 118.466 119.800 -0.238 0.000 2.084 165 Q HA -0.260 4.066 4.340 -0.024 0.000 0.202 165 Q C 2.065 177.999 176.000 -0.111 0.000 0.978 165 Q CA 2.149 57.839 55.803 -0.187 0.000 0.844 165 Q CB -0.547 28.122 28.738 -0.115 0.000 0.898 165 Q HN 0.846 nan 8.270 nan 0.000 0.426 166 Y N 0.874 121.018 120.300 -0.261 0.000 2.165 166 Y HA -0.255 4.280 4.550 -0.025 0.000 0.286 166 Y C 1.727 177.572 175.900 -0.092 0.000 1.155 166 Y CA 1.764 59.718 58.100 -0.243 0.000 1.164 166 Y CB -0.239 37.865 38.460 -0.594 0.000 0.978 166 Y HN 0.113 nan 8.280 nan 0.000 0.513 167 L N -0.620 120.599 121.223 -0.007 0.000 1.989 167 L HA -0.325 4.001 4.340 -0.024 0.000 0.211 167 L C 2.523 179.472 176.870 0.131 0.000 1.071 167 L CA 2.092 56.977 54.840 0.076 0.000 0.749 167 L CB -0.995 41.222 42.059 0.265 0.000 0.890 167 L HN 0.392 nan 8.230 nan 0.000 0.431 168 H N -0.556 118.495 119.070 -0.031 0.000 2.387 168 H HA -0.108 4.433 4.556 -0.024 0.000 0.299 168 H C 2.438 177.604 175.328 -0.270 0.000 1.090 168 H CA 0.821 56.780 56.048 -0.148 0.000 1.332 168 H CB 0.119 29.694 29.762 -0.311 0.000 1.386 168 H HN 0.266 nan 8.280 nan 0.000 0.516 169 R N 0.558 120.990 120.500 -0.112 0.000 2.189 169 R HA -0.032 4.293 4.340 -0.024 0.000 0.223 169 R C 1.121 177.322 176.300 -0.164 0.000 1.092 169 R CA 0.564 56.571 56.100 -0.155 0.000 0.989 169 R CB 0.098 30.314 30.300 -0.140 0.000 0.876 169 R HN 0.392 nan 8.270 nan 0.000 0.457 170 N N 0.929 119.497 118.700 -0.219 0.000 2.314 170 N HA 0.058 4.783 4.740 -0.024 0.000 0.200 170 N C -0.365 175.114 175.510 -0.051 0.000 1.135 170 N CA 0.078 53.009 53.050 -0.198 0.000 0.835 170 N CB 0.503 38.753 38.487 -0.395 0.000 0.989 170 N HN 0.108 nan 8.380 nan 0.000 0.478 171 R N -0.734 119.797 120.500 0.052 0.000 3.776 171 R HA -0.112 4.214 4.340 -0.024 0.000 0.312 171 R C -0.871 175.550 176.300 0.202 0.000 1.181 171 R CA 0.235 56.457 56.100 0.203 0.000 0.836 171 R CB -2.082 28.278 30.300 0.101 0.000 1.324 171 R HN -0.062 nan 8.270 nan 0.000 0.501 172 V N 2.235 122.289 119.914 0.234 0.000 2.398 172 V HA 0.440 4.545 4.120 -0.024 0.000 0.286 172 V C 0.625 176.911 176.094 0.320 0.000 1.026 172 V CA -0.557 61.858 62.300 0.192 0.000 0.868 172 V CB 1.735 33.645 31.823 0.146 0.000 0.982 172 V HN 0.132 nan 8.190 nan 0.000 0.443 173 I N 4.213 124.870 120.570 0.145 0.000 2.336 173 I HA 0.353 4.508 4.170 -0.024 0.000 0.292 173 I C 1.304 177.560 176.117 0.232 0.000 0.991 173 I CA -0.561 60.843 61.300 0.172 0.000 1.227 173 I CB 1.087 39.044 38.000 -0.070 0.000 1.366 173 I HN 0.705 nan 8.210 nan 0.000 0.466 174 H N 7.414 126.611 119.070 0.213 0.000 2.307 174 H HA 0.033 4.575 4.556 -0.024 0.000 0.303 174 H C 0.919 176.272 175.328 0.042 0.000 1.073 174 H CA 1.743 57.864 56.048 0.121 0.000 1.338 174 H CB 0.462 30.247 29.762 0.038 0.000 1.389 174 H HN 0.652 nan 8.280 nan 0.000 0.503 175 R N -0.628 120.025 120.500 0.256 0.000 3.840 175 R HA -0.166 4.159 4.340 -0.024 0.000 0.464 175 R C -0.506 175.866 176.300 0.120 0.000 0.986 175 R CA 1.115 57.282 56.100 0.111 0.000 1.305 175 R CB -1.673 28.630 30.300 0.005 0.000 1.950 175 R HN 0.357 nan 8.270 nan 0.000 0.526 176 D N 0.306 120.896 120.400 0.317 0.000 2.914 176 D HA 0.232 4.857 4.640 -0.024 0.000 0.349 176 D C -0.452 175.959 176.300 0.185 0.000 1.540 176 D CA -0.196 53.920 54.000 0.194 0.000 0.778 176 D CB 0.363 41.204 40.800 0.069 0.000 1.213 176 D HN 0.098 nan 8.370 nan 0.000 0.451 177 L N 1.857 123.117 121.223 0.062 0.000 2.513 177 L HA 0.198 4.524 4.340 -0.024 0.000 0.272 177 L C 0.708 177.599 176.870 0.034 0.000 1.187 177 L CA 0.714 55.466 54.840 -0.146 0.000 0.895 177 L CB 0.219 42.188 42.059 -0.149 0.000 1.147 177 L HN 0.140 nan 8.230 nan 0.000 0.483 178 K N 1.953 122.323 120.400 -0.049 0.000 2.672 178 K HA 0.319 4.625 4.320 -0.024 0.000 0.295 178 K C 0.113 176.655 176.600 -0.096 0.000 1.042 178 K CA -1.006 55.283 56.287 0.003 0.000 0.869 178 K CB 0.893 33.285 32.500 -0.181 0.000 1.541 178 K HN 0.216 nan 8.250 nan 0.000 0.396 179 L N 0.613 121.790 121.223 -0.077 0.000 2.046 179 L HA -0.079 4.247 4.340 -0.024 0.000 0.208 179 L C 2.340 179.075 176.870 -0.225 0.000 1.077 179 L CA 2.094 56.852 54.840 -0.137 0.000 0.747 179 L CB -0.742 41.251 42.059 -0.110 0.000 0.896 179 L HN 1.055 nan 8.230 nan 0.000 0.432 180 G N 0.771 109.440 108.800 -0.217 0.000 2.498 180 G HA2 -0.255 3.690 3.960 -0.024 0.000 0.219 180 G HA3 -0.255 3.690 3.960 -0.024 0.000 0.219 180 G C 0.928 175.516 174.900 -0.520 0.000 1.119 180 G CA 0.970 45.910 45.100 -0.266 0.000 0.766 180 G HN 0.624 nan 8.290 nan 0.000 0.552 181 N N -0.565 117.811 118.700 -0.541 0.000 2.282 181 N HA 0.191 4.916 4.740 -0.024 0.000 0.240 181 N C -0.071 174.955 175.510 -0.806 0.000 1.182 181 N CA -0.308 52.235 53.050 -0.844 0.000 0.874 181 N CB -0.051 38.271 38.487 -0.274 0.000 1.126 181 N HN 0.147 nan 8.380 nan 0.000 0.516 182 L N 1.320 122.147 121.223 -0.660 0.000 2.360 182 L HA 0.464 4.789 4.340 -0.024 0.000 0.265 182 L C -0.715 175.952 176.870 -0.338 0.000 1.066 182 L CA -0.795 53.825 54.840 -0.367 0.000 0.929 182 L CB -0.226 41.688 42.059 -0.240 0.000 1.306 182 L HN -0.052 nan 8.230 nan 0.000 0.434 183 F N 2.443 122.403 119.950 0.017 0.000 2.382 183 F HA 0.439 4.955 4.527 -0.018 0.000 0.331 183 F C 0.401 176.235 175.800 0.057 0.000 1.121 183 F CA -0.434 57.587 58.000 0.033 0.000 1.183 183 F CB 0.801 39.837 39.000 0.060 0.000 1.207 183 F HN 0.140 nan 8.300 nan 0.000 0.555 184 L N 2.862 124.235 121.223 0.249 0.000 2.341 184 L HA 0.391 4.716 4.340 -0.024 0.000 0.278 184 L C -0.248 176.731 176.870 0.181 0.000 1.005 184 L CA -1.098 53.861 54.840 0.199 0.000 0.818 184 L CB 1.505 43.655 42.059 0.151 0.000 1.259 184 L HN 0.675 nan 8.230 nan 0.000 0.418 185 N N 1.251 120.055 118.700 0.173 0.000 2.431 185 N HA 0.099 4.825 4.740 -0.024 0.000 0.289 185 N C 0.449 176.025 175.510 0.109 0.000 1.277 185 N CA -0.502 52.622 53.050 0.123 0.000 0.972 185 N CB 0.420 38.971 38.487 0.107 0.000 1.143 185 N HN 0.497 nan 8.380 nan 0.000 0.578 186 E N -1.180 119.065 120.200 0.076 0.000 2.265 186 E HA -0.124 4.211 4.350 -0.024 0.000 0.196 186 E C 0.013 176.657 176.600 0.073 0.000 0.996 186 E CA 0.932 57.370 56.400 0.063 0.000 0.832 186 E CB -0.076 29.647 29.700 0.037 0.000 0.756 186 E HN 0.519 nan 8.360 nan 0.000 0.491 187 D N 0.028 120.481 120.400 0.088 0.000 2.355 187 D HA 0.026 4.651 4.640 -0.024 0.000 0.218 187 D C 0.711 177.099 176.300 0.147 0.000 1.004 187 D CA 0.274 54.333 54.000 0.098 0.000 0.880 187 D CB 0.317 41.174 40.800 0.094 0.000 0.911 187 D HN 0.115 nan 8.370 nan 0.000 0.528 188 L N 0.145 121.477 121.223 0.181 0.000 4.089 188 L HA -0.232 4.094 4.340 -0.024 0.000 0.408 188 L C -0.172 176.952 176.870 0.423 0.000 1.184 188 L CA 0.436 55.439 54.840 0.271 0.000 0.947 188 L CB -2.018 40.181 42.059 0.233 0.000 2.066 188 L HN 0.036 nan 8.230 nan 0.000 0.851 189 E N 0.064 120.472 120.200 0.346 0.000 2.301 189 E HA 0.466 4.801 4.350 -0.024 0.000 0.275 189 E C 0.156 176.983 176.600 0.378 0.000 1.030 189 E CA -0.659 55.972 56.400 0.386 0.000 0.852 189 E CB 1.925 31.797 29.700 0.286 0.000 1.060 189 E HN 0.048 nan 8.360 nan 0.000 0.401 190 V N 3.258 123.411 119.914 0.398 0.000 2.715 190 V HA 0.084 4.189 4.120 -0.024 0.000 0.299 190 V C -0.134 176.167 176.094 0.345 0.000 1.054 190 V CA 0.256 62.731 62.300 0.292 0.000 1.077 190 V CB 0.913 32.847 31.823 0.185 0.000 0.972 190 V HN 0.592 nan 8.190 nan 0.000 0.484 191 K N 4.273 124.846 120.400 0.289 0.000 2.507 191 K HA 0.547 4.852 4.320 -0.024 0.000 0.252 191 K C -0.851 175.936 176.600 0.311 0.000 0.943 191 K CA -0.287 56.189 56.287 0.314 0.000 0.808 191 K CB 1.705 34.389 32.500 0.307 0.000 1.142 191 K HN 0.513 nan 8.250 nan 0.000 0.426 192 I N 2.818 123.537 120.570 0.249 0.000 2.517 192 I HA 0.229 4.384 4.170 -0.024 0.000 0.285 192 I C 0.910 177.194 176.117 0.279 0.000 1.106 192 I CA 0.365 61.753 61.300 0.148 0.000 1.402 192 I CB 0.660 38.699 38.000 0.064 0.000 1.399 192 I HN 0.701 nan 8.210 nan 0.000 0.535 193 G N 3.373 112.348 108.800 0.291 0.000 3.176 193 G HA2 0.404 4.350 3.960 -0.024 0.000 0.272 193 G HA3 0.404 4.350 3.960 -0.024 0.000 0.272 193 G C -0.793 174.168 174.900 0.103 0.000 1.349 193 G CA -0.398 44.930 45.100 0.380 0.000 0.953 193 G HN 0.595 nan 8.290 nan 0.000 0.559 194 D N -1.755 118.772 120.400 0.213 0.000 3.437 194 D HA -0.177 4.449 4.640 -0.024 0.000 0.243 194 D C -0.373 175.773 176.300 -0.256 0.000 1.104 194 D CA 0.222 54.279 54.000 0.094 0.000 1.009 194 D CB -1.296 39.595 40.800 0.151 0.000 0.937 194 D HN 0.248 nan 8.370 nan 0.000 0.417 195 F N 0.472 120.390 119.950 -0.054 0.000 2.777 195 F HA 0.373 4.888 4.527 -0.021 0.000 0.291 195 F C 2.214 177.916 175.800 -0.162 0.000 1.187 195 F CA 0.212 58.081 58.000 -0.218 0.000 1.406 195 F CB 0.435 39.327 39.000 -0.181 0.000 0.982 195 F HN 0.366 nan 8.300 nan 0.000 0.509 196 G N -0.146 108.618 108.800 -0.060 0.000 2.443 196 G HA2 -0.121 3.824 3.960 -0.024 0.000 0.219 196 G HA3 -0.121 3.824 3.960 -0.024 0.000 0.219 196 G C 1.363 176.222 174.900 -0.069 0.000 1.131 196 G CA 0.498 45.573 45.100 -0.042 0.000 0.775 196 G HN 0.416 nan 8.290 nan 0.000 0.547 197 L N 0.333 121.480 121.223 -0.127 0.000 2.766 197 L HA 0.393 4.719 4.340 -0.024 0.000 0.242 197 L C 1.451 178.269 176.870 -0.086 0.000 1.136 197 L CA -0.464 54.318 54.840 -0.098 0.000 0.933 197 L CB 0.155 42.156 42.059 -0.097 0.000 1.241 197 L HN 0.166 nan 8.230 nan 0.000 0.522 198 A N 0.554 123.315 122.820 -0.098 0.000 2.531 198 A HA 0.313 4.618 4.320 -0.024 0.000 0.236 198 A C 0.284 177.875 177.584 0.011 0.000 1.062 198 A CA 0.772 52.808 52.037 -0.002 0.000 0.760 198 A CB 0.281 19.390 19.000 0.181 0.000 0.995 198 A HN 0.145 nan 8.150 nan 0.000 0.501 199 T N 0.472 115.033 114.554 0.011 0.000 2.906 199 T HA 0.560 4.896 4.350 -0.024 0.000 0.295 199 T C -0.765 173.909 174.700 -0.044 0.000 1.061 199 T CA -0.703 61.379 62.100 -0.029 0.000 1.000 199 T CB 1.117 69.951 68.868 -0.056 0.000 1.103 199 T HN 0.742 nan 8.240 nan 0.000 0.486 200 K N 2.891 123.254 120.400 -0.062 0.000 2.235 200 K HA 0.638 4.943 4.320 -0.024 0.000 0.266 200 K C -1.054 175.479 176.600 -0.112 0.000 0.980 200 K CA -0.595 55.654 56.287 -0.062 0.000 0.849 200 K CB 1.086 33.559 32.500 -0.046 0.000 1.098 200 K HN 0.403 nan 8.250 nan 0.000 0.445 201 V N 5.498 125.332 119.914 -0.133 0.000 2.455 201 V HA 0.082 4.187 4.120 -0.024 0.000 0.273 201 V C 0.707 176.725 176.094 -0.127 0.000 1.045 201 V CA -0.129 62.048 62.300 -0.205 0.000 0.976 201 V CB 1.183 32.863 31.823 -0.238 0.000 0.993 201 V HN 0.864 nan 8.190 nan 0.000 0.475 202 E N 4.198 124.295 120.200 -0.172 0.000 2.447 202 E HA 0.111 4.446 4.350 -0.024 0.000 0.195 202 E C -0.216 176.448 176.600 0.107 0.000 1.028 202 E CA 0.516 56.908 56.400 -0.012 0.000 0.876 202 E CB 0.354 30.100 29.700 0.076 0.000 0.885 202 E HN 0.858 nan 8.360 nan 0.000 0.500 203 Y N -2.137 118.157 120.300 -0.009 0.000 2.677 203 Y HA 0.481 5.017 4.550 -0.023 0.000 0.334 203 Y C -1.185 174.722 175.900 0.011 0.000 1.196 203 Y CA -1.738 56.362 58.100 0.000 0.000 1.059 203 Y CB 0.275 38.729 38.460 -0.010 0.000 1.315 203 Y HN -0.396 nan 8.280 nan 0.000 0.455 204 D N 1.189 121.711 120.400 0.202 0.000 2.425 204 D HA 0.402 5.027 4.640 -0.024 0.000 0.247 204 D C 1.102 177.474 176.300 0.120 0.000 1.147 204 D CA 2.277 56.348 54.000 0.119 0.000 0.879 204 D CB 0.969 41.836 40.800 0.112 0.000 1.179 204 D HN 1.166 nan 8.370 nan 0.000 0.456 205 G N 2.453 111.268 108.800 0.024 0.000 2.155 205 G HA2 -0.335 3.610 3.960 -0.024 0.000 0.257 205 G HA3 -0.335 3.610 3.960 -0.024 0.000 0.257 205 G C 0.372 175.217 174.900 -0.091 0.000 0.983 205 G CA 0.255 45.358 45.100 0.004 0.000 0.676 205 G HN 0.630 nan 8.290 nan 0.000 0.528 206 E N 0.456 120.433 120.200 -0.372 0.000 2.417 206 E HA 0.275 4.610 4.350 -0.024 0.000 0.261 206 E C 0.536 176.922 176.600 -0.357 0.000 1.000 206 E CA -0.227 55.808 56.400 -0.608 0.000 0.919 206 E CB 0.233 29.240 29.700 -1.155 0.000 0.955 206 E HN 0.428 nan 8.360 nan 0.000 0.455 207 R N 3.785 124.140 120.500 -0.241 0.000 2.229 207 R HA 0.227 4.552 4.340 -0.024 0.000 0.328 207 R C -0.551 175.569 176.300 -0.301 0.000 1.009 207 R CA -0.639 55.316 56.100 -0.242 0.000 0.864 207 R CB 1.097 31.307 30.300 -0.149 0.000 1.085 207 R HN 0.241 nan 8.270 nan 0.000 0.453 208 K N 1.769 121.890 120.400 -0.465 0.000 2.110 208 K HA 0.204 4.510 4.320 -0.024 0.000 0.263 208 K C 0.230 176.436 176.600 -0.657 0.000 0.975 208 K CA -0.279 55.663 56.287 -0.576 0.000 0.895 208 K CB 1.413 33.466 32.500 -0.744 0.000 1.060 208 K HN 0.216 nan 8.250 nan 0.000 0.448 209 K N -0.169 120.018 120.400 -0.355 0.000 2.755 209 K HA 0.223 4.529 4.320 -0.024 0.000 0.214 209 K C -0.607 176.001 176.600 0.014 0.000 1.572 209 K CA 0.349 56.551 56.287 -0.142 0.000 1.020 209 K CB -0.091 32.349 32.500 -0.100 0.000 1.905 209 K HN 0.592 nan 8.250 nan 0.000 0.467 210 T N 2.546 117.083 114.554 -0.029 0.000 2.866 210 T HA 0.188 4.524 4.350 -0.024 0.000 0.293 210 T C -0.295 174.416 174.700 0.017 0.000 1.005 210 T CA 0.582 62.676 62.100 -0.011 0.000 1.162 210 T CB -0.114 68.738 68.868 -0.027 0.000 0.968 210 T HN 0.133 nan 8.240 nan 0.000 0.530 211 L N 3.173 124.399 121.223 0.004 0.000 2.386 211 L HA 0.359 4.685 4.340 -0.024 0.000 0.271 211 L C 1.133 177.987 176.870 -0.027 0.000 0.993 211 L CA -1.037 53.795 54.840 -0.012 0.000 0.819 211 L CB 1.761 43.797 42.059 -0.037 0.000 1.294 211 L HN 0.923 nan 8.230 nan 0.000 0.414 212 C N -0.388 118.896 119.300 -0.027 0.000 2.673 212 C HA 0.683 5.128 4.460 -0.024 0.000 0.274 212 C C 0.805 175.774 174.990 -0.034 0.000 1.276 212 C CA -0.130 58.874 59.018 -0.024 0.000 1.701 212 C CB -1.567 26.168 27.740 -0.008 0.000 1.836 212 C HN 0.833 nan 8.230 nan 0.000 0.596 213 G N -0.367 108.406 108.800 -0.045 0.000 2.495 213 G HA2 0.534 4.479 3.960 -0.024 0.000 0.294 213 G HA3 0.534 4.479 3.960 -0.024 0.000 0.294 213 G C -1.471 173.395 174.900 -0.057 0.000 1.397 213 G CA -0.338 44.732 45.100 -0.050 0.000 0.790 213 G HN 0.113 nan 8.290 nan 0.000 0.486 214 T N 2.831 117.355 114.554 -0.049 0.000 2.743 214 T HA 0.562 4.897 4.350 -0.024 0.000 0.292 214 T C -2.320 172.350 174.700 -0.050 0.000 0.972 214 T CA -0.701 61.370 62.100 -0.048 0.000 0.967 214 T CB 1.374 70.237 68.868 -0.009 0.000 0.926 214 T HN 0.317 nan 8.240 nan 0.000 0.459 215 P HA 0.094 nan 4.420 nan 0.000 0.265 215 P C 0.880 178.153 177.300 -0.045 0.000 1.187 215 P CA -0.074 62.997 63.100 -0.049 0.000 0.766 215 P CB 0.609 32.279 31.700 -0.050 0.000 0.820 216 N N 1.952 120.591 118.700 -0.102 0.000 2.058 216 N HA -0.161 4.564 4.740 -0.024 0.000 0.191 216 N C -0.158 175.232 175.510 -0.201 0.000 1.037 216 N CA 1.301 54.211 53.050 -0.234 0.000 0.848 216 N CB -0.294 37.916 38.487 -0.462 0.000 1.021 216 N HN 0.464 nan 8.380 nan 0.000 0.422 217 Y N 0.224 120.573 120.300 0.083 0.000 2.804 217 Y HA 0.334 4.861 4.550 -0.038 0.000 0.330 217 Y C -0.510 175.506 175.900 0.193 0.000 1.092 217 Y CA -1.049 57.156 58.100 0.175 0.000 1.315 217 Y CB 0.429 38.988 38.460 0.165 0.000 1.188 217 Y HN 0.070 nan 8.280 nan 0.000 0.512 218 I N 3.273 123.974 120.570 0.218 0.000 2.363 218 I HA 0.333 4.488 4.170 -0.024 0.000 0.292 218 I C 0.519 176.427 176.117 -0.348 0.000 1.075 218 I CA -0.000 61.269 61.300 -0.050 0.000 1.333 218 I CB -0.070 37.862 38.000 -0.114 0.000 1.415 218 I HN 0.576 nan 8.210 nan 0.000 0.502 219 A N 9.839 132.303 122.820 -0.594 0.000 2.498 219 A HA 0.289 4.594 4.320 -0.024 0.000 0.239 219 A C -1.399 175.637 177.584 -0.914 0.000 1.068 219 A CA -0.800 50.496 52.037 -1.235 0.000 0.766 219 A CB -0.471 18.109 19.000 -0.701 0.000 1.003 219 A HN 0.701 nan 8.150 nan 0.000 0.497 220 P HA -0.242 nan 4.420 nan 0.000 0.216 220 P C 1.089 178.144 177.300 -0.408 0.000 1.150 220 P CA 1.772 64.490 63.100 -0.637 0.000 0.843 220 P CB 0.036 31.391 31.700 -0.575 0.000 0.787 221 E N 0.078 120.061 120.200 -0.363 0.000 2.274 221 E HA -0.064 4.271 4.350 -0.024 0.000 0.194 221 E C 1.860 178.345 176.600 -0.192 0.000 0.996 221 E CA 0.920 57.191 56.400 -0.215 0.000 0.840 221 E CB -1.298 28.319 29.700 -0.137 0.000 0.772 221 E HN 0.121 nan 8.360 nan 0.000 0.491 222 V N 1.641 121.388 119.914 -0.278 0.000 2.548 222 V HA -0.151 3.955 4.120 -0.024 0.000 0.249 222 V C 2.508 178.446 176.094 -0.260 0.000 1.055 222 V CA 1.050 63.187 62.300 -0.272 0.000 1.065 222 V CB -0.479 31.112 31.823 -0.387 0.000 0.681 222 V HN 0.191 nan 8.190 nan 0.000 0.462 223 L N 0.563 121.598 121.223 -0.314 0.000 2.376 223 L HA 0.007 4.332 4.340 -0.024 0.000 0.219 223 L C 1.601 178.340 176.870 -0.218 0.000 1.133 223 L CA 0.625 55.276 54.840 -0.314 0.000 0.816 223 L CB -0.321 41.517 42.059 -0.368 0.000 0.933 223 L HN 0.533 nan 8.230 nan 0.000 0.449 224 S N -1.314 114.277 115.700 -0.180 0.000 2.719 224 S HA 0.219 4.674 4.470 -0.024 0.000 0.285 224 S C 0.815 175.356 174.600 -0.098 0.000 1.137 224 S CA -0.677 57.446 58.200 -0.128 0.000 1.012 224 S CB 1.445 64.576 63.200 -0.115 0.000 1.134 224 S HN -0.121 nan 8.310 nan 0.000 0.544 225 K N 0.418 120.772 120.400 -0.076 0.000 2.432 225 K HA 0.232 4.537 4.320 -0.024 0.000 0.196 225 K C 0.538 177.106 176.600 -0.054 0.000 1.038 225 K CA 0.663 56.914 56.287 -0.060 0.000 0.986 225 K CB -0.186 32.283 32.500 -0.050 0.000 0.782 225 K HN 0.444 nan 8.250 nan 0.000 0.485 226 K N -0.242 120.123 120.400 -0.057 0.000 2.149 226 K HA 0.192 4.498 4.320 -0.024 0.000 0.245 226 K C 0.743 177.317 176.600 -0.042 0.000 1.024 226 K CA -0.003 56.254 56.287 -0.051 0.000 0.899 226 K CB 0.691 33.160 32.500 -0.052 0.000 1.038 226 K HN 0.155 nan 8.250 nan 0.000 0.496 227 G N -0.122 108.643 108.800 -0.057 0.000 2.532 227 G HA2 0.308 4.254 3.960 -0.024 0.000 0.291 227 G HA3 0.308 4.254 3.960 -0.024 0.000 0.291 227 G C -0.669 174.197 174.900 -0.057 0.000 1.349 227 G CA -0.258 44.784 45.100 -0.096 0.000 1.038 227 G HN 0.827 nan 8.290 nan 0.000 0.518 228 H N -3.041 115.952 119.070 -0.129 0.000 2.966 228 H HA 0.789 5.331 4.556 -0.023 0.000 0.330 228 H C -0.796 174.423 175.328 -0.183 0.000 1.292 228 H CA -0.350 55.614 56.048 -0.140 0.000 1.127 228 H CB 1.379 31.056 29.762 -0.141 0.000 1.863 228 H HN 0.714 nan 8.280 nan 0.000 0.543 229 S N -1.296 114.375 115.700 -0.048 0.000 3.211 229 S HA 0.297 4.752 4.470 -0.024 0.000 0.320 229 S C 0.078 174.559 174.600 -0.199 0.000 1.225 229 S CA -0.493 57.550 58.200 -0.260 0.000 1.044 229 S CB 0.004 63.067 63.200 -0.227 0.000 1.410 229 S HN 0.371 nan 8.310 nan 0.000 0.640 230 F N 1.928 121.799 119.950 -0.131 0.000 2.250 230 F HA 0.014 4.526 4.527 -0.026 0.000 0.301 230 F C 2.110 177.876 175.800 -0.056 0.000 1.077 230 F CA 1.469 59.305 58.000 -0.274 0.000 1.348 230 F CB -0.517 38.157 39.000 -0.544 0.000 1.040 230 F HN 0.510 nan 8.300 nan 0.000 0.509 231 E N 0.177 120.484 120.200 0.178 0.000 2.265 231 E HA -0.161 4.175 4.350 -0.024 0.000 0.196 231 E C 2.425 179.138 176.600 0.189 0.000 0.996 231 E CA 1.270 57.780 56.400 0.183 0.000 0.832 231 E CB -0.634 29.147 29.700 0.134 0.000 0.756 231 E HN 0.419 nan 8.360 nan 0.000 0.491 232 V N -0.306 119.686 119.914 0.130 0.000 2.392 232 V HA -0.287 3.818 4.120 -0.024 0.000 0.249 232 V C 1.423 177.644 176.094 0.211 0.000 1.059 232 V CA 2.150 64.514 62.300 0.107 0.000 1.051 232 V CB -0.376 31.422 31.823 -0.042 0.000 0.658 232 V HN 0.032 nan 8.190 nan 0.000 0.455 233 D N 0.444 120.994 120.400 0.249 0.000 2.183 233 D HA -0.045 4.580 4.640 -0.024 0.000 0.203 233 D C 2.269 178.694 176.300 0.208 0.000 0.969 233 D CA 1.517 55.673 54.000 0.260 0.000 0.842 233 D CB -0.114 40.922 40.800 0.393 0.000 0.957 233 D HN 0.477 nan 8.370 nan 0.000 0.484 234 V N 0.943 121.001 119.914 0.240 0.000 2.358 234 V HA -0.176 3.930 4.120 -0.024 0.000 0.246 234 V C 2.186 178.356 176.094 0.126 0.000 1.047 234 V CA 1.119 63.517 62.300 0.163 0.000 1.035 234 V CB -0.457 31.470 31.823 0.174 0.000 0.658 234 V HN 0.394 nan 8.190 nan 0.000 0.452 235 W N 1.166 122.475 121.300 0.015 0.000 2.318 235 W HA -0.245 4.403 4.660 -0.021 0.000 0.313 235 W C 2.442 178.922 176.519 -0.065 0.000 1.221 235 W CA 2.267 59.596 57.345 -0.026 0.000 1.266 235 W CB -0.473 28.973 29.460 -0.024 0.000 1.150 235 W HN 0.332 nan 8.180 nan 0.000 0.496 236 S N 1.175 116.976 115.700 0.167 0.000 2.368 236 S HA -0.193 4.262 4.470 -0.024 0.000 0.225 236 S C 1.830 176.326 174.600 -0.174 0.000 1.030 236 S CA 1.727 59.955 58.200 0.048 0.000 0.999 236 S CB -0.584 62.735 63.200 0.199 0.000 0.844 236 S HN 0.269 nan 8.310 nan 0.000 0.459 237 I N 1.632 122.142 120.570 -0.100 0.000 2.264 237 I HA -0.166 3.989 4.170 -0.024 0.000 0.248 237 I C 2.669 178.650 176.117 -0.227 0.000 1.111 237 I CA 1.130 62.353 61.300 -0.128 0.000 1.382 237 I CB -0.848 37.121 38.000 -0.051 0.000 1.060 237 I HN 0.370 nan 8.210 nan 0.000 0.418 238 G N 0.101 108.726 108.800 -0.293 0.000 2.446 238 G HA2 -0.263 3.683 3.960 -0.024 0.000 0.217 238 G HA3 -0.263 3.683 3.960 -0.024 0.000 0.217 238 G C 1.703 176.293 174.900 -0.517 0.000 1.168 238 G CA 1.090 45.948 45.100 -0.403 0.000 0.771 238 G HN 0.423 nan 8.290 nan 0.000 0.551 239 C N 0.267 119.138 119.300 -0.715 0.000 2.429 239 C HA 0.036 4.482 4.460 -0.024 0.000 0.277 239 C C 2.848 177.412 174.990 -0.710 0.000 1.262 239 C CA 0.501 59.000 59.018 -0.865 0.000 1.733 239 C CB -1.026 25.923 27.740 -1.319 0.000 2.010 239 C HN 0.474 nan 8.230 nan 0.000 0.483 240 I N 0.556 120.761 120.570 -0.608 0.000 2.179 240 I HA -0.287 3.868 4.170 -0.024 0.000 0.242 240 I C 2.666 178.663 176.117 -0.201 0.000 1.088 240 I CA 1.793 62.902 61.300 -0.320 0.000 1.357 240 I CB -0.439 37.451 38.000 -0.182 0.000 1.051 240 I HN 0.381 nan 8.210 nan 0.000 0.409 241 M N -0.156 119.318 119.600 -0.212 0.000 2.108 241 M HA -0.309 4.157 4.480 -0.024 0.000 0.261 241 M C 2.478 178.674 176.300 -0.174 0.000 1.066 241 M CA 2.004 57.189 55.300 -0.192 0.000 1.107 241 M CB -0.367 32.071 32.600 -0.270 0.000 1.356 241 M HN 0.241 nan 8.290 nan 0.000 0.406 242 Y N 0.866 120.973 120.300 -0.322 0.000 2.097 242 Y HA -0.274 4.250 4.550 -0.042 0.000 0.282 242 Y C 2.173 177.954 175.900 -0.197 0.000 1.152 242 Y CA 2.589 60.519 58.100 -0.284 0.000 1.136 242 Y CB -0.590 37.644 38.460 -0.376 0.000 0.975 242 Y HN 0.285 nan 8.280 nan 0.000 0.498 243 T N 1.475 116.077 114.554 0.081 0.000 2.684 243 T HA -0.225 4.110 4.350 -0.024 0.000 0.267 243 T C 1.941 176.648 174.700 0.011 0.000 1.036 243 T CA 1.868 63.992 62.100 0.041 0.000 1.148 243 T CB -0.609 68.208 68.868 -0.086 0.000 0.863 243 T HN 0.324 nan 8.240 nan 0.000 0.436 244 L N 0.132 121.345 121.223 -0.018 0.000 2.042 244 L HA -0.058 4.267 4.340 -0.024 0.000 0.210 244 L C 2.469 179.354 176.870 0.024 0.000 1.076 244 L CA 1.243 56.105 54.840 0.038 0.000 0.749 244 L CB -0.554 41.535 42.059 0.049 0.000 0.893 244 L HN 0.252 nan 8.230 nan 0.000 0.432 245 L N -1.500 119.684 121.223 -0.064 0.000 2.162 245 L HA -0.068 4.258 4.340 -0.024 0.000 0.205 245 L C 2.210 179.015 176.870 -0.108 0.000 1.086 245 L CA 0.363 55.149 54.840 -0.089 0.000 0.778 245 L CB -0.031 41.922 42.059 -0.177 0.000 0.928 245 L HN 0.033 nan 8.230 nan 0.000 0.446 246 V N -1.130 118.658 119.914 -0.210 0.000 2.795 246 V HA 0.237 4.342 4.120 -0.024 0.000 0.243 246 V C 1.641 177.728 176.094 -0.011 0.000 1.069 246 V CA 1.190 63.362 62.300 -0.212 0.000 1.089 246 V CB 0.202 31.641 31.823 -0.639 0.000 0.756 246 V HN 0.606 nan 8.190 nan 0.000 0.471 247 G N -0.009 108.825 108.800 0.057 0.000 2.201 247 G HA2 -0.177 3.768 3.960 -0.024 0.000 0.212 247 G HA3 -0.177 3.768 3.960 -0.024 0.000 0.212 247 G C 0.174 175.232 174.900 0.264 0.000 0.994 247 G CA 0.293 45.489 45.100 0.159 0.000 0.644 247 G HN 0.466 nan 8.290 nan 0.000 0.508 248 K N 0.072 120.602 120.400 0.217 0.000 2.508 248 K HA 0.724 5.030 4.320 -0.024 0.000 0.260 248 K C -2.887 173.862 176.600 0.249 0.000 0.949 248 K CA -1.196 55.229 56.287 0.229 0.000 0.834 248 K CB 2.777 35.389 32.500 0.186 0.000 1.365 248 K HN 0.093 nan 8.250 nan 0.000 0.437 249 P HA 0.161 nan 4.420 nan 0.000 0.271 249 P C -1.960 175.236 177.300 -0.173 0.000 1.218 249 P CA -1.187 61.948 63.100 0.057 0.000 0.780 249 P CB 0.358 32.134 31.700 0.126 0.000 0.901 250 P HA -0.069 nan 4.420 nan 0.000 0.219 250 P C 0.446 177.204 177.300 -0.904 0.000 1.150 250 P CA 1.653 63.886 63.100 -1.446 0.000 0.814 250 P CB -0.042 30.409 31.700 -2.081 0.000 0.787 251 F N -0.895 118.956 119.950 -0.165 0.000 2.682 251 F HA 0.286 4.802 4.527 -0.020 0.000 0.308 251 F C 1.064 176.870 175.800 0.011 0.000 1.093 251 F CA -0.670 57.317 58.000 -0.021 0.000 1.244 251 F CB -0.044 38.989 39.000 0.054 0.000 1.052 251 F HN -0.169 nan 8.300 nan 0.000 0.573 252 E N 2.048 122.322 120.200 0.123 0.000 2.415 252 E HA 0.180 4.515 4.350 -0.024 0.000 0.263 252 E C 0.238 176.878 176.600 0.067 0.000 0.995 252 E CA 0.243 56.698 56.400 0.091 0.000 0.915 252 E CB 0.662 30.407 29.700 0.074 0.000 0.951 252 E HN 0.269 nan 8.360 nan 0.000 0.449 253 T N -0.265 114.315 114.554 0.043 0.000 2.742 253 T HA 0.233 4.569 4.350 -0.024 0.000 0.282 253 T C 0.935 175.638 174.700 0.005 0.000 1.025 253 T CA -0.176 61.941 62.100 0.027 0.000 1.020 253 T CB 1.022 69.904 68.868 0.024 0.000 1.317 253 T HN 0.348 nan 8.240 nan 0.000 0.538 254 S N -1.303 114.398 115.700 0.002 0.000 2.515 254 S HA 0.089 4.545 4.470 -0.024 0.000 0.231 254 S C 0.796 175.381 174.600 -0.025 0.000 0.987 254 S CA -0.093 58.103 58.200 -0.007 0.000 0.936 254 S CB -0.817 62.382 63.200 -0.001 0.000 0.766 254 S HN 0.915 nan 8.310 nan 0.000 0.528 255 C N 1.831 121.108 119.300 -0.038 0.000 2.383 255 C HA 0.579 5.024 4.460 -0.024 0.000 0.330 255 C C 1.263 176.176 174.990 -0.128 0.000 1.168 255 C CA -1.166 57.813 59.018 -0.066 0.000 1.374 255 C CB 0.023 27.735 27.740 -0.046 0.000 2.014 255 C HN 0.518 nan 8.230 nan 0.000 0.439 256 L N 5.215 126.324 121.223 -0.190 0.000 2.151 256 L HA -0.159 4.166 4.340 -0.024 0.000 0.215 256 L C 2.240 178.743 176.870 -0.611 0.000 1.084 256 L CA 2.109 56.711 54.840 -0.396 0.000 0.764 256 L CB -0.353 41.488 42.059 -0.363 0.000 0.891 256 L HN 0.803 nan 8.230 nan 0.000 0.435 257 K N -0.912 119.305 120.400 -0.305 0.000 2.031 257 K HA -0.163 4.143 4.320 -0.024 0.000 0.205 257 K C 2.057 178.615 176.600 -0.070 0.000 1.049 257 K CA 1.326 57.520 56.287 -0.156 0.000 0.939 257 K CB -0.217 32.263 32.500 -0.034 0.000 0.717 257 K HN 0.413 nan 8.250 nan 0.000 0.438 258 E N 0.549 120.713 120.200 -0.059 0.000 2.118 258 E HA -0.181 4.154 4.350 -0.024 0.000 0.195 258 E C 1.519 178.128 176.600 0.016 0.000 0.992 258 E CA 1.407 57.803 56.400 -0.006 0.000 0.804 258 E CB 0.120 29.820 29.700 -0.000 0.000 0.741 258 E HN 0.207 nan 8.360 nan 0.000 0.458 259 T N 0.260 114.790 114.554 -0.040 0.000 2.684 259 T HA -0.178 4.157 4.350 -0.024 0.000 0.267 259 T C 1.416 176.161 174.700 0.074 0.000 1.036 259 T CA 1.373 63.478 62.100 0.009 0.000 1.148 259 T CB -0.402 68.414 68.868 -0.087 0.000 0.863 259 T HN 0.264 nan 8.240 nan 0.000 0.436 260 Y N 0.792 121.082 120.300 -0.017 0.000 2.165 260 Y HA 0.000 4.537 4.550 -0.022 0.000 0.286 260 Y C 2.208 178.066 175.900 -0.070 0.000 1.155 260 Y CA -0.242 57.819 58.100 -0.065 0.000 1.164 260 Y CB -1.145 37.280 38.460 -0.060 0.000 0.978 260 Y HN 0.107 nan 8.280 nan 0.000 0.513 261 L N 0.370 121.671 121.223 0.129 0.000 2.046 261 L HA -0.186 4.139 4.340 -0.024 0.000 0.208 261 L C 2.352 179.262 176.870 0.067 0.000 1.077 261 L CA 1.704 56.587 54.840 0.072 0.000 0.747 261 L CB -0.616 41.481 42.059 0.063 0.000 0.896 261 L HN 0.068 nan 8.230 nan 0.000 0.432 262 R N -0.879 119.684 120.500 0.104 0.000 2.092 262 R HA -0.097 4.228 4.340 -0.024 0.000 0.231 262 R C 2.268 178.630 176.300 0.103 0.000 1.119 262 R CA 1.619 57.830 56.100 0.185 0.000 0.970 262 R CB -0.427 30.070 30.300 0.328 0.000 0.864 262 R HN 0.383 nan 8.270 nan 0.000 0.440 263 I N 1.089 121.558 120.570 -0.169 0.000 2.179 263 I HA -0.286 3.869 4.170 -0.024 0.000 0.242 263 I C 2.226 178.204 176.117 -0.232 0.000 1.088 263 I CA 1.443 62.438 61.300 -0.508 0.000 1.357 263 I CB -0.213 37.498 38.000 -0.481 0.000 1.051 263 I HN 0.098 nan 8.210 nan 0.000 0.409 264 K N 0.853 121.172 120.400 -0.136 0.000 2.097 264 K HA -0.162 4.144 4.320 -0.024 0.000 0.206 264 K C 1.755 178.343 176.600 -0.020 0.000 1.049 264 K CA 1.221 57.450 56.287 -0.097 0.000 0.933 264 K CB -0.105 32.355 32.500 -0.067 0.000 0.717 264 K HN 0.328 nan 8.250 nan 0.000 0.442 265 K N 0.432 120.855 120.400 0.038 0.000 2.404 265 K HA 0.031 4.336 4.320 -0.024 0.000 0.194 265 K C 0.133 176.825 176.600 0.153 0.000 1.023 265 K CA -0.081 56.255 56.287 0.081 0.000 1.094 265 K CB 0.032 32.581 32.500 0.081 0.000 0.841 265 K HN 0.214 nan 8.250 nan 0.000 0.523 266 N N 2.421 121.259 118.700 0.229 0.000 2.721 266 N HA -0.178 4.547 4.740 -0.024 0.000 0.249 266 N C -1.324 174.473 175.510 0.478 0.000 1.072 266 N CA 0.425 53.739 53.050 0.440 0.000 0.710 266 N CB -0.541 38.160 38.487 0.356 0.000 0.993 266 N HN 0.384 nan 8.380 nan 0.000 0.547 267 E N 0.897 121.370 120.200 0.454 0.000 2.001 267 E HA 0.220 4.556 4.350 -0.024 0.000 0.279 267 E C -0.556 176.270 176.600 0.378 0.000 1.045 267 E CA -0.242 56.340 56.400 0.303 0.000 0.833 267 E CB 0.336 30.154 29.700 0.196 0.000 1.077 267 E HN 0.414 nan 8.360 nan 0.000 0.397 268 Y N -0.700 119.604 120.300 0.006 0.000 2.655 268 Y HA 0.661 5.195 4.550 -0.028 0.000 0.336 268 Y C -0.862 174.969 175.900 -0.114 0.000 1.154 268 Y CA -1.298 56.654 58.100 -0.247 0.000 1.055 268 Y CB 1.583 39.573 38.460 -0.783 0.000 1.295 268 Y HN 0.161 nan 8.280 nan 0.000 0.465 269 S N 1.439 117.099 115.700 -0.067 0.000 2.614 269 S HA 0.648 5.103 4.470 -0.024 0.000 0.288 269 S C -1.445 173.235 174.600 0.134 0.000 1.137 269 S CA -0.656 57.502 58.200 -0.071 0.000 0.992 269 S CB 0.490 63.671 63.200 -0.031 0.000 1.026 269 S HN 0.651 nan 8.310 nan 0.000 0.486 270 I N 6.135 126.738 120.570 0.056 0.000 2.325 270 I HA 0.347 4.503 4.170 -0.024 0.000 0.291 270 I C -1.796 174.266 176.117 -0.090 0.000 1.019 270 I CA -2.105 59.206 61.300 0.018 0.000 1.302 270 I CB 1.109 39.101 38.000 -0.014 0.000 1.401 270 I HN 0.478 nan 8.210 nan 0.000 0.485 271 P HA 0.084 nan 4.420 nan 0.000 0.269 271 P C 0.096 177.272 177.300 -0.206 0.000 1.209 271 P CA -0.369 62.652 63.100 -0.131 0.000 0.776 271 P CB 0.965 32.614 31.700 -0.084 0.000 0.876 272 K N 0.862 121.218 120.400 -0.073 0.000 2.280 272 K HA -0.162 4.144 4.320 -0.024 0.000 0.202 272 K C 1.937 178.503 176.600 -0.056 0.000 1.047 272 K CA 1.244 57.499 56.287 -0.054 0.000 0.942 272 K CB -0.639 31.862 32.500 0.001 0.000 0.739 272 K HN 0.621 nan 8.250 nan 0.000 0.457 273 H N -0.786 118.259 119.070 -0.042 0.000 2.529 273 H HA 0.022 4.558 4.556 -0.033 0.000 0.277 273 H C 0.220 175.522 175.328 -0.043 0.000 0.999 273 H CA 0.140 56.166 56.048 -0.038 0.000 1.256 273 H CB -0.095 29.645 29.762 -0.037 0.000 1.402 273 H HN -0.046 nan 8.280 nan 0.000 0.566 274 I N 3.470 123.738 120.570 -0.504 0.000 2.556 274 I HA -0.056 4.100 4.170 -0.024 0.000 0.284 274 I C 0.364 176.393 176.117 -0.147 0.000 1.114 274 I CA -0.359 60.744 61.300 -0.328 0.000 1.418 274 I CB 0.161 37.924 38.000 -0.396 0.000 1.394 274 I HN 0.155 nan 8.210 nan 0.000 0.552 275 N N 8.868 127.525 118.700 -0.071 0.000 2.479 275 N HA 0.080 4.805 4.740 -0.024 0.000 0.257 275 N C -1.495 173.997 175.510 -0.030 0.000 1.232 275 N CA -1.166 51.869 53.050 -0.025 0.000 0.920 275 N CB 0.459 38.956 38.487 0.016 0.000 1.105 275 N HN 0.318 nan 8.380 nan 0.000 0.444 276 P HA -0.115 nan 4.420 nan 0.000 0.216 276 P C 1.350 178.645 177.300 -0.009 0.000 1.150 276 P CA 0.784 63.872 63.100 -0.020 0.000 0.837 276 P CB 0.343 32.036 31.700 -0.011 0.000 0.786 277 V N 0.035 119.962 119.914 0.021 0.000 2.343 277 V HA -0.243 3.862 4.120 -0.024 0.000 0.247 277 V C 2.470 178.590 176.094 0.043 0.000 1.051 277 V CA 2.183 64.513 62.300 0.050 0.000 1.036 277 V CB -1.688 30.185 31.823 0.083 0.000 0.654 277 V HN 0.107 nan 8.190 nan 0.000 0.451 278 A N 0.071 122.919 122.820 0.046 0.000 1.873 278 A HA -0.097 4.208 4.320 -0.024 0.000 0.215 278 A C 2.456 179.907 177.584 -0.223 0.000 1.186 278 A CA 2.041 53.972 52.037 -0.176 0.000 0.616 278 A CB -0.878 18.051 19.000 -0.119 0.000 0.823 278 A HN 0.555 nan 8.150 nan 0.000 0.442 279 A N -0.572 122.167 122.820 -0.133 0.000 1.883 279 A HA -0.169 4.137 4.320 -0.024 0.000 0.217 279 A C 2.522 180.064 177.584 -0.071 0.000 1.186 279 A CA 2.432 54.405 52.037 -0.107 0.000 0.624 279 A CB -1.081 17.868 19.000 -0.086 0.000 0.822 279 A HN 0.669 nan 8.150 nan 0.000 0.444 280 S N -0.879 114.787 115.700 -0.056 0.000 2.382 280 S HA -0.149 4.307 4.470 -0.024 0.000 0.228 280 S C 1.932 176.506 174.600 -0.043 0.000 1.027 280 S CA 1.592 59.774 58.200 -0.031 0.000 0.991 280 S CB -0.439 62.753 63.200 -0.013 0.000 0.823 280 S HN 0.527 nan 8.310 nan 0.000 0.469 281 L N 1.544 122.711 121.223 -0.094 0.000 2.072 281 L HA 0.190 4.515 4.340 -0.024 0.000 0.205 281 L C 2.035 178.818 176.870 -0.144 0.000 1.079 281 L CA 1.558 56.324 54.840 -0.123 0.000 0.752 281 L CB -0.748 41.181 42.059 -0.217 0.000 0.906 281 L HN 0.408 nan 8.230 nan 0.000 0.436 282 I N -0.517 119.944 120.570 -0.181 0.000 2.194 282 I HA -0.372 3.783 4.170 -0.024 0.000 0.246 282 I C 2.502 178.576 176.117 -0.072 0.000 1.093 282 I CA 1.585 62.791 61.300 -0.157 0.000 1.355 282 I CB -0.358 37.577 38.000 -0.109 0.000 1.046 282 I HN 0.427 nan 8.210 nan 0.000 0.413 283 Q N 0.443 120.255 119.800 0.020 0.000 2.167 283 Q HA -0.204 4.121 4.340 -0.024 0.000 0.202 283 Q C 2.191 178.232 176.000 0.068 0.000 0.970 283 Q CA 1.229 57.097 55.803 0.108 0.000 0.855 283 Q CB -0.066 28.723 28.738 0.085 0.000 0.911 283 Q HN 0.468 nan 8.270 nan 0.000 0.438 284 K N 0.163 120.577 120.400 0.023 0.000 2.057 284 K HA -0.091 4.215 4.320 -0.024 0.000 0.207 284 K C 2.006 178.626 176.600 0.034 0.000 1.049 284 K CA 1.292 57.599 56.287 0.032 0.000 0.931 284 K CB 0.014 32.526 32.500 0.020 0.000 0.714 284 K HN 0.213 nan 8.250 nan 0.000 0.440 285 M N 0.344 119.930 119.600 -0.022 0.000 2.193 285 M HA -0.027 4.438 4.480 -0.024 0.000 0.265 285 M C 0.690 176.950 176.300 -0.066 0.000 1.071 285 M CA 0.978 56.252 55.300 -0.044 0.000 1.140 285 M CB 0.125 32.646 32.600 -0.132 0.000 1.369 285 M HN 0.022 nan 8.290 nan 0.000 0.423 286 L N 2.630 123.737 121.223 -0.193 0.000 2.536 286 L HA 0.151 4.476 4.340 -0.024 0.000 0.242 286 L C -0.388 176.597 176.870 0.193 0.000 1.280 286 L CA -0.287 54.360 54.840 -0.323 0.000 1.221 286 L CB -0.745 40.847 42.059 -0.777 0.000 1.449 286 L HN 0.328 nan 8.230 nan 0.000 0.405 287 Q N -1.045 118.960 119.800 0.343 0.000 2.377 287 Q HA 0.397 4.723 4.340 -0.024 0.000 0.271 287 Q C 0.292 176.506 176.000 0.357 0.000 1.077 287 Q CA -0.845 55.159 55.803 0.336 0.000 0.820 287 Q CB 1.818 30.676 28.738 0.199 0.000 1.347 287 Q HN 0.088 nan 8.270 nan 0.000 0.444 288 T N -0.119 114.575 114.554 0.232 0.000 2.777 288 T HA -0.123 4.212 4.350 -0.024 0.000 0.266 288 T C 0.336 175.057 174.700 0.035 0.000 1.040 288 T CA 1.489 63.639 62.100 0.083 0.000 1.141 288 T CB -0.142 68.758 68.868 0.052 0.000 0.868 288 T HN 0.594 nan 8.240 nan 0.000 0.444 289 D N 1.927 122.368 120.400 0.068 0.000 2.338 289 D HA 0.119 4.745 4.640 -0.024 0.000 0.255 289 D C -1.797 174.541 176.300 0.063 0.000 1.237 289 D CA -2.480 51.547 54.000 0.046 0.000 0.883 289 D CB 1.466 42.295 40.800 0.048 0.000 1.087 289 D HN 0.043 nan 8.370 nan 0.000 0.485 290 P HA -0.112 nan 4.420 nan 0.000 0.218 290 P C 1.233 178.577 177.300 0.073 0.000 1.149 290 P CA 1.275 64.413 63.100 0.063 0.000 0.817 290 P CB -0.040 31.679 31.700 0.032 0.000 0.785 291 T N -3.497 111.090 114.554 0.055 0.000 3.072 291 T HA 0.096 4.432 4.350 -0.024 0.000 0.266 291 T C 1.702 176.437 174.700 0.058 0.000 1.127 291 T CA 0.877 63.009 62.100 0.053 0.000 1.107 291 T CB -0.837 68.054 68.868 0.039 0.000 0.910 291 T HN 0.008 nan 8.240 nan 0.000 0.513 292 A N 1.017 123.876 122.820 0.066 0.000 2.178 292 A HA 0.322 4.628 4.320 -0.024 0.000 0.211 292 A C 1.422 179.052 177.584 0.078 0.000 1.157 292 A CA -0.357 51.720 52.037 0.067 0.000 0.780 292 A CB -0.235 18.807 19.000 0.069 0.000 0.828 292 A HN 0.514 nan 8.150 nan 0.000 0.476 293 R N 0.438 120.994 120.500 0.094 0.000 2.707 293 R HA 0.347 4.672 4.340 -0.024 0.000 0.270 293 R C -2.558 173.792 176.300 0.084 0.000 1.083 293 R CA -1.674 54.486 56.100 0.100 0.000 1.182 293 R CB -0.214 30.165 30.300 0.133 0.000 1.084 293 R HN 0.106 nan 8.270 nan 0.000 0.528 294 P HA 0.009 nan 4.420 nan 0.000 0.271 294 P C -0.357 176.992 177.300 0.082 0.000 1.218 294 P CA -0.274 62.869 63.100 0.071 0.000 0.780 294 P CB 0.569 32.311 31.700 0.070 0.000 0.901 295 T N -0.580 114.015 114.554 0.069 0.000 2.748 295 T HA 0.065 4.400 4.350 -0.024 0.000 0.304 295 T C 1.275 176.018 174.700 0.072 0.000 1.041 295 T CA -0.372 61.771 62.100 0.072 0.000 1.033 295 T CB 0.152 69.040 68.868 0.034 0.000 0.995 295 T HN 0.181 nan 8.240 nan 0.000 0.536 296 I N 1.149 121.770 120.570 0.085 0.000 2.264 296 I HA -0.167 3.988 4.170 -0.024 0.000 0.248 296 I C 2.401 178.513 176.117 -0.008 0.000 1.111 296 I CA 1.476 62.791 61.300 0.026 0.000 1.382 296 I CB -0.690 37.282 38.000 -0.047 0.000 1.060 296 I HN 0.832 nan 8.210 nan 0.000 0.418 297 N N 0.319 119.014 118.700 -0.008 0.000 2.216 297 N HA -0.196 4.530 4.740 -0.024 0.000 0.183 297 N C 1.763 177.279 175.510 0.010 0.000 1.017 297 N CA 1.335 54.377 53.050 -0.014 0.000 0.861 297 N CB 0.012 38.488 38.487 -0.018 0.000 0.986 297 N HN 0.504 nan 8.380 nan 0.000 0.428 298 E N 0.428 120.645 120.200 0.029 0.000 2.110 298 E HA -0.183 4.152 4.350 -0.024 0.000 0.193 298 E C 1.917 178.564 176.600 0.079 0.000 0.988 298 E CA 0.667 57.097 56.400 0.049 0.000 0.804 298 E CB -0.046 29.684 29.700 0.050 0.000 0.745 298 E HN 0.228 nan 8.360 nan 0.000 0.458 299 L N 0.903 122.175 121.223 0.082 0.000 2.027 299 L HA -0.118 4.208 4.340 -0.024 0.000 0.206 299 L C 2.141 179.126 176.870 0.192 0.000 1.074 299 L CA 1.367 56.292 54.840 0.142 0.000 0.745 299 L CB -0.629 41.497 42.059 0.112 0.000 0.898 299 L HN 0.138 nan 8.230 nan 0.000 0.433 300 L N 0.196 121.430 121.223 0.019 0.000 2.129 300 L HA -0.201 4.125 4.340 -0.024 0.000 0.212 300 L C 1.749 178.598 176.870 -0.034 0.000 1.087 300 L CA 1.799 56.541 54.840 -0.163 0.000 0.757 300 L CB -0.810 41.148 42.059 -0.167 0.000 0.896 300 L HN 0.446 nan 8.230 nan 0.000 0.434 301 N N -0.225 118.518 118.700 0.071 0.000 2.276 301 N HA -0.004 4.721 4.740 -0.024 0.000 0.212 301 N C -0.265 175.345 175.510 0.166 0.000 1.127 301 N CA -0.000 53.107 53.050 0.096 0.000 0.834 301 N CB -0.054 38.463 38.487 0.051 0.000 1.014 301 N HN 0.469 nan 8.380 nan 0.000 0.491 302 D N 0.980 121.548 120.400 0.281 0.000 2.382 302 D HA -0.047 4.579 4.640 -0.024 0.000 0.240 302 D C 1.324 177.751 176.300 0.211 0.000 1.146 302 D CA 0.080 54.223 54.000 0.238 0.000 0.897 302 D CB 1.148 42.099 40.800 0.252 0.000 1.197 302 D HN 0.056 nan 8.370 nan 0.000 0.432 303 E N 2.097 122.374 120.200 0.128 0.000 2.219 303 E HA -0.259 4.077 4.350 -0.024 0.000 0.198 303 E C 1.548 178.183 176.600 0.059 0.000 0.998 303 E CA 0.752 57.202 56.400 0.083 0.000 0.818 303 E CB -0.127 29.609 29.700 0.059 0.000 0.741 303 E HN 0.656 nan 8.360 nan 0.000 0.477 304 F N -0.061 119.826 119.950 -0.106 0.000 2.161 304 F HA -0.183 4.329 4.527 -0.025 0.000 0.300 304 F C 1.451 177.085 175.800 -0.276 0.000 1.089 304 F CA 1.520 59.363 58.000 -0.261 0.000 1.282 304 F CB -0.294 38.420 39.000 -0.476 0.000 1.010 304 F HN 0.014 nan 8.300 nan 0.000 0.485 305 F N -0.275 119.622 119.950 -0.088 0.000 2.512 305 F HA -0.029 4.484 4.527 -0.024 0.000 0.296 305 F C 2.465 178.162 175.800 -0.172 0.000 1.110 305 F CA 1.164 59.052 58.000 -0.187 0.000 1.446 305 F CB -0.522 38.463 39.000 -0.025 0.000 1.092 305 F HN 0.044 nan 8.300 nan 0.000 0.554 306 T N -4.162 110.421 114.554 0.048 0.000 3.022 306 T HA 0.015 4.350 4.350 -0.024 0.000 0.250 306 T C 1.554 176.239 174.700 -0.025 0.000 1.060 306 T CA 0.628 62.740 62.100 0.020 0.000 1.013 306 T CB -0.268 68.626 68.868 0.043 0.000 0.982 306 T HN 0.155 nan 8.240 nan 0.000 0.508 307 S N -0.050 115.609 115.700 -0.068 0.000 2.540 307 S HA 0.577 5.032 4.470 -0.024 0.000 0.218 307 S C 0.850 175.403 174.600 -0.078 0.000 0.977 307 S CA -0.216 57.950 58.200 -0.057 0.000 0.918 307 S CB 0.250 63.426 63.200 -0.040 0.000 0.806 307 S HN 0.737 nan 8.310 nan 0.000 0.496 308 G N -0.007 108.717 108.800 -0.126 0.000 2.680 308 G HA2 0.493 4.438 3.960 -0.024 0.000 0.290 308 G HA3 0.493 4.438 3.960 -0.024 0.000 0.290 308 G C -1.502 173.381 174.900 -0.028 0.000 1.355 308 G CA -1.098 43.953 45.100 -0.081 0.000 0.903 308 G HN 0.220 nan 8.290 nan 0.000 0.474 309 Y N 0.654 120.903 120.300 -0.085 0.000 2.810 309 Y HA 0.285 4.819 4.550 -0.027 0.000 0.332 309 Y C 0.428 176.297 175.900 -0.053 0.000 1.243 309 Y CA 0.253 58.319 58.100 -0.057 0.000 1.537 309 Y CB 0.155 38.588 38.460 -0.044 0.000 1.265 309 Y HN 0.245 nan 8.280 nan 0.000 0.572 310 I N 9.350 129.544 120.570 -0.626 0.000 2.410 310 I HA 0.289 4.444 4.170 -0.024 0.000 0.286 310 I C -2.255 173.366 176.117 -0.827 0.000 1.009 310 I CA -2.230 58.764 61.300 -0.510 0.000 1.111 310 I CB 1.513 39.387 38.000 -0.210 0.000 1.262 310 I HN 0.486 nan 8.210 nan 0.000 0.443 311 P HA 0.108 nan 4.420 nan 0.000 0.272 311 P C 0.535 177.762 177.300 -0.122 0.000 1.223 311 P CA -0.186 62.698 63.100 -0.360 0.000 0.784 311 P CB 1.407 33.020 31.700 -0.146 0.000 0.923 312 A N 3.283 126.061 122.820 -0.071 0.000 1.969 312 A HA -0.078 4.228 4.320 -0.024 0.000 0.218 312 A C 1.159 178.795 177.584 0.087 0.000 1.169 312 A CA 1.266 53.316 52.037 0.022 0.000 0.635 312 A CB -0.408 18.599 19.000 0.011 0.000 0.810 312 A HN 0.771 nan 8.150 nan 0.000 0.445 313 R N -2.864 117.590 120.500 -0.077 0.000 2.747 313 R HA 0.715 5.040 4.340 -0.024 0.000 0.272 313 R C -1.763 174.276 176.300 -0.435 0.000 1.032 313 R CA -0.949 55.010 56.100 -0.234 0.000 0.896 313 R CB 0.543 30.812 30.300 -0.052 0.000 1.253 313 R HN 0.056 nan 8.270 nan 0.000 0.461 314 L N 1.207 122.139 121.223 -0.485 0.000 2.334 314 L HA 0.639 4.965 4.340 -0.024 0.000 0.273 314 L C -2.025 174.762 176.870 -0.138 0.000 1.013 314 L CA -2.267 52.367 54.840 -0.344 0.000 0.816 314 L CB 2.037 43.840 42.059 -0.427 0.000 1.278 314 L HN 0.607 nan 8.230 nan 0.000 0.431 315 P HA 0.149 nan 4.420 nan 0.000 0.278 315 P C 0.577 177.872 177.300 -0.009 0.000 1.258 315 P CA -0.519 62.560 63.100 -0.034 0.000 0.811 315 P CB 1.487 33.171 31.700 -0.026 0.000 1.063 316 I N 1.283 121.856 120.570 0.005 0.000 2.614 316 I HA -0.178 3.977 4.170 -0.024 0.000 0.258 316 I C 1.935 178.065 176.117 0.022 0.000 1.189 316 I CA 1.979 63.292 61.300 0.020 0.000 1.462 316 I CB -1.045 36.967 38.000 0.019 0.000 1.092 316 I HN 0.475 nan 8.210 nan 0.000 0.442 317 T N -2.314 112.247 114.554 0.013 0.000 2.962 317 T HA -0.211 4.125 4.350 -0.024 0.000 0.270 317 T C 2.175 176.887 174.700 0.021 0.000 1.088 317 T CA 0.985 63.093 62.100 0.013 0.000 1.127 317 T CB -1.851 67.020 68.868 0.005 0.000 0.883 317 T HN 0.607 nan 8.240 nan 0.000 0.493 318 C N 0.989 120.306 119.300 0.028 0.000 2.422 318 C HA 0.245 4.690 4.460 -0.024 0.000 0.286 318 C C 2.361 177.391 174.990 0.067 0.000 1.412 318 C CA -0.346 58.701 59.018 0.048 0.000 1.786 318 C CB -1.966 25.808 27.740 0.057 0.000 1.835 318 C HN 0.584 nan 8.230 nan 0.000 0.533 319 L N 1.043 122.300 121.223 0.057 0.000 2.478 319 L HA 0.036 4.361 4.340 -0.024 0.000 0.223 319 L C 2.390 179.278 176.870 0.030 0.000 1.140 319 L CA 1.487 56.358 54.840 0.051 0.000 0.842 319 L CB -0.505 41.582 42.059 0.047 0.000 0.953 319 L HN 0.480 nan 8.230 nan 0.000 0.452 320 T N -1.268 113.300 114.554 0.024 0.000 3.105 320 T HA 0.327 4.663 4.350 -0.024 0.000 0.257 320 T C 0.411 175.115 174.700 0.007 0.000 0.949 320 T CA -0.018 62.089 62.100 0.011 0.000 0.959 320 T CB 0.658 69.532 68.868 0.009 0.000 1.205 320 T HN 0.147 nan 8.240 nan 0.000 0.496 321 I N -0.532 120.045 120.570 0.010 0.000 3.074 321 I HA 0.703 4.859 4.170 -0.024 0.000 0.310 321 I C -3.174 172.949 176.117 0.011 0.000 1.153 321 I CA -3.152 58.152 61.300 0.006 0.000 0.993 321 I CB 2.150 40.151 38.000 0.001 0.000 1.237 321 I HN -0.268 nan 8.210 nan 0.000 0.443 322 P HA 0.301 nan 4.420 nan 0.000 0.275 322 P C -2.386 174.915 177.300 0.002 0.000 1.228 322 P CA -0.737 62.369 63.100 0.009 0.000 0.786 322 P CB -0.408 31.294 31.700 0.005 0.000 0.927 323 P HA 0.000 nan 4.420 nan 0.000 0.216 323 P CA 0.000 63.096 63.100 -0.008 0.000 0.800 323 P CB 0.000 31.695 31.700 -0.009 0.000 0.726