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 1u5a_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGADVVIVT AGFTKXXXXX XRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LAH 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.594 177.584 0.017 0.000 1.274 18 A CA 0.000 52.046 52.037 0.016 0.000 0.836 18 A CB 0.000 19.009 19.000 0.016 0.000 0.831 19 P HA 0.216 nan 4.420 nan 0.000 0.255 19 P C -0.076 177.234 177.300 0.016 0.000 1.427 19 P CA 0.035 63.144 63.100 0.015 0.000 0.863 19 P CB -0.164 31.541 31.700 0.009 0.000 1.444 20 K N 0.920 121.331 120.400 0.018 0.000 2.469 20 K HA 0.313 4.635 4.320 0.003 0.000 0.274 20 K C 0.558 177.175 176.600 0.029 0.000 0.983 20 K CA -0.259 56.040 56.287 0.021 0.000 0.974 20 K CB 0.418 32.931 32.500 0.023 0.000 0.913 20 K HN 0.137 nan 8.250 nan 0.000 0.493 21 A N 3.163 126.004 122.820 0.034 0.000 2.483 21 A HA 0.035 4.357 4.320 0.003 0.000 0.238 21 A C -0.081 177.533 177.584 0.051 0.000 1.070 21 A CA 0.167 52.235 52.037 0.051 0.000 0.770 21 A CB 0.231 19.270 19.000 0.065 0.000 1.008 21 A HN 0.716 nan 8.150 nan 0.000 0.497 22 K N 1.942 122.376 120.400 0.057 0.000 2.235 22 K HA 0.614 4.935 4.320 0.003 0.000 0.266 22 K C -1.500 175.134 176.600 0.056 0.000 0.980 22 K CA -0.307 56.010 56.287 0.049 0.000 0.849 22 K CB 0.605 33.130 32.500 0.041 0.000 1.098 22 K HN 0.614 nan 8.250 nan 0.000 0.445 23 I N 4.831 125.429 120.570 0.048 0.000 2.411 23 I HA 0.220 4.392 4.170 0.003 0.000 0.284 23 I C -0.876 175.260 176.117 0.031 0.000 1.012 23 I CA -1.099 60.230 61.300 0.048 0.000 1.119 23 I CB 1.939 39.971 38.000 0.053 0.000 1.261 23 I HN 0.239 nan 8.210 nan 0.000 0.448 24 V N 7.277 127.205 119.914 0.022 0.000 2.370 24 V HA 0.371 4.493 4.120 0.003 0.000 0.279 24 V C 0.121 176.223 176.094 0.013 0.000 1.029 24 V CA -0.552 61.755 62.300 0.012 0.000 0.870 24 V CB 1.577 33.392 31.823 -0.012 0.000 0.984 24 V HN 0.479 nan 8.190 nan 0.000 0.451 25 L N 5.614 126.854 121.223 0.027 0.000 2.270 25 L HA 0.400 4.742 4.340 0.003 0.000 0.286 25 L C -0.220 176.694 176.870 0.073 0.000 1.059 25 L CA -0.533 54.325 54.840 0.030 0.000 0.839 25 L CB 1.252 43.320 42.059 0.014 0.000 1.221 25 L HN 0.383 nan 8.230 nan 0.000 0.431 26 V N 3.433 123.389 119.914 0.070 0.000 2.326 26 V HA 0.556 4.677 4.120 0.003 0.000 0.249 26 V C 0.790 176.961 176.094 0.128 0.000 1.114 26 V CA -0.072 62.319 62.300 0.152 0.000 1.028 26 V CB 0.008 31.866 31.823 0.058 0.000 1.170 26 V HN 1.000 nan 8.190 nan 0.000 0.494 27 G N 3.559 112.433 108.800 0.123 0.000 3.326 27 G HA2 -0.037 3.924 3.960 0.003 0.000 0.681 27 G HA3 -0.037 3.924 3.960 0.003 0.000 0.681 27 G C -0.233 174.643 174.900 -0.041 0.000 1.255 27 G CA -0.389 44.713 45.100 0.004 0.000 0.976 27 G HN 0.530 nan 8.290 nan 0.000 0.563 28 S N 1.242 116.883 115.700 -0.098 0.000 2.661 28 S HA 0.550 5.022 4.470 0.003 0.000 0.245 28 S C 1.324 175.848 174.600 -0.127 0.000 1.117 28 S CA 0.272 58.404 58.200 -0.113 0.000 1.091 28 S CB 0.643 63.752 63.200 -0.152 0.000 0.887 28 S HN 1.325 nan 8.310 nan 0.000 0.491 29 G N 1.373 110.099 108.800 -0.123 0.000 2.546 29 G HA2 0.274 4.235 3.960 0.003 0.000 0.239 29 G HA3 0.274 4.235 3.960 0.003 0.000 0.239 29 G C 1.104 175.891 174.900 -0.188 0.000 1.476 29 G CA -0.307 44.703 45.100 -0.148 0.000 1.064 29 G HN 0.197 nan 8.290 nan 0.000 0.561 30 M N -0.497 118.934 119.600 -0.282 0.000 2.117 30 M HA 0.024 4.506 4.480 0.003 0.000 0.262 30 M C 2.620 178.738 176.300 -0.304 0.000 1.065 30 M CA 1.150 56.147 55.300 -0.505 0.000 1.114 30 M CB -1.090 30.870 32.600 -1.066 0.000 1.361 30 M HN 0.400 nan 8.290 nan 0.000 0.408 31 I N -0.238 120.252 120.570 -0.133 0.000 2.226 31 I HA -0.185 3.987 4.170 0.003 0.000 0.245 31 I C 2.605 178.716 176.117 -0.011 0.000 1.100 31 I CA 1.342 62.649 61.300 0.011 0.000 1.374 31 I CB -1.060 36.962 38.000 0.037 0.000 1.057 31 I HN 0.321 nan 8.210 nan 0.000 0.413 32 G N 0.718 109.490 108.800 -0.046 0.000 2.440 32 G HA2 -0.121 3.840 3.960 0.003 0.000 0.218 32 G HA3 -0.121 3.840 3.960 0.003 0.000 0.218 32 G C 1.063 175.938 174.900 -0.042 0.000 1.154 32 G CA 0.731 45.807 45.100 -0.040 0.000 0.767 32 G HN 0.492 nan 8.290 nan 0.000 0.552 36 M N 0.837 120.451 119.600 0.024 0.000 2.117 36 M HA -0.127 4.355 4.480 0.003 0.000 0.262 36 M C 2.336 178.644 176.300 0.013 0.000 1.065 36 M CA 2.517 57.829 55.300 0.019 0.000 1.114 36 M CB -0.366 32.243 32.600 0.016 0.000 1.361 36 M HN 0.516 nan 8.290 nan 0.000 0.408 37 A N -0.030 122.791 122.820 0.001 0.000 1.877 37 A HA -0.163 4.159 4.320 0.003 0.000 0.216 37 A C 2.164 179.748 177.584 -0.001 0.000 1.186 37 A CA 2.314 54.348 52.037 -0.005 0.000 0.620 37 A CB -1.219 17.768 19.000 -0.021 0.000 0.822 37 A HN 0.465 nan 8.150 nan 0.000 0.443 38 T N 0.628 115.182 114.554 -0.001 0.000 2.665 38 T HA -0.150 4.202 4.350 0.003 0.000 0.268 38 T C 1.794 176.500 174.700 0.011 0.000 1.035 38 T CA 1.644 63.746 62.100 0.003 0.000 1.151 38 T CB -0.430 68.443 68.868 0.009 0.000 0.862 38 T HN 0.377 nan 8.240 nan 0.000 0.438 39 L N -0.010 121.223 121.223 0.016 0.000 2.141 39 L HA 0.004 4.346 4.340 0.003 0.000 0.209 39 L C 2.443 179.326 176.870 0.022 0.000 1.094 39 L CA 0.993 55.845 54.840 0.019 0.000 0.763 39 L CB -0.546 41.525 42.059 0.020 0.000 0.908 39 L HN 0.278 nan 8.230 nan 0.000 0.437 40 I N -0.904 119.679 120.570 0.021 0.000 2.226 40 I HA -0.255 3.917 4.170 0.003 0.000 0.245 40 I C 2.420 178.552 176.117 0.024 0.000 1.100 40 I CA 0.990 62.305 61.300 0.025 0.000 1.374 40 I CB -0.184 37.831 38.000 0.025 0.000 1.057 40 I HN 0.001 nan 8.210 nan 0.000 0.413 41 V N 0.180 120.105 119.914 0.019 0.000 2.307 41 V HA -0.260 3.862 4.120 0.003 0.000 0.245 41 V C 2.498 178.608 176.094 0.026 0.000 1.045 41 V CA 1.555 63.867 62.300 0.019 0.000 1.024 41 V CB -0.670 31.159 31.823 0.009 0.000 0.651 41 V HN 0.430 nan 8.190 nan 0.000 0.449 42 Q N 0.327 120.142 119.800 0.025 0.000 2.112 42 Q HA -0.223 4.119 4.340 0.003 0.000 0.206 42 Q C 2.094 178.119 176.000 0.042 0.000 0.987 42 Q CA 1.626 57.448 55.803 0.032 0.000 0.858 42 Q CB -0.296 28.459 28.738 0.027 0.000 0.905 42 Q HN 0.605 nan 8.270 nan 0.000 0.420 43 K N 0.280 120.701 120.400 0.035 0.000 2.404 43 K HA 0.020 4.342 4.320 0.003 0.000 0.194 43 K C 0.196 176.817 176.600 0.035 0.000 1.023 43 K CA -0.018 56.290 56.287 0.034 0.000 1.094 43 K CB 0.158 32.675 32.500 0.029 0.000 0.841 43 K HN 0.109 nan 8.250 nan 0.000 0.523 44 N N 1.160 119.882 118.700 0.037 0.000 2.716 44 N HA -0.199 4.543 4.740 0.003 0.000 0.250 44 N C 0.106 175.634 175.510 0.031 0.000 1.033 44 N CA 0.266 53.337 53.050 0.036 0.000 0.727 44 N CB -1.141 37.371 38.487 0.042 0.000 0.950 44 N HN 0.241 nan 8.380 nan 0.000 0.541 45 L N -1.915 119.326 121.223 0.031 0.000 2.341 45 L HA 0.284 4.625 4.340 0.003 0.000 0.214 45 L C 1.536 178.427 176.870 0.035 0.000 1.115 45 L CA 0.818 55.677 54.840 0.032 0.000 0.820 45 L CB -0.204 41.878 42.059 0.039 0.000 0.944 45 L HN 0.508 nan 8.230 nan 0.000 0.452 46 G N -1.532 107.289 108.800 0.034 0.000 2.321 46 G HA2 0.078 4.039 3.960 0.003 0.000 0.298 46 G HA3 0.078 4.039 3.960 0.003 0.000 0.298 46 G C -1.745 173.174 174.900 0.032 0.000 1.385 46 G CA -0.835 44.286 45.100 0.035 0.000 0.856 46 G HN -0.207 nan 8.290 nan 0.000 0.584 50 V N 5.315 125.236 119.914 0.011 0.000 2.357 50 V HA 0.486 4.607 4.120 0.003 0.000 0.284 50 V C -0.132 175.966 176.094 0.007 0.000 1.018 50 V CA -0.479 61.826 62.300 0.008 0.000 0.841 50 V CB 1.636 33.473 31.823 0.023 0.000 0.991 50 V HN 0.677 nan 8.190 nan 0.000 0.437 51 L N 6.084 127.289 121.223 -0.030 0.000 2.312 51 L HA 0.408 4.749 4.340 0.003 0.000 0.287 51 L C -0.426 176.402 176.870 -0.070 0.000 1.091 51 L CA 0.032 54.840 54.840 -0.053 0.000 0.846 51 L CB 0.206 42.206 42.059 -0.099 0.000 1.219 51 L HN 0.598 nan 8.230 nan 0.000 0.439 52 F N 4.080 123.934 119.950 -0.160 0.000 2.421 52 F HA 0.522 5.050 4.527 0.002 0.000 0.337 52 F C -0.141 175.536 175.800 -0.205 0.000 1.105 52 F CA -0.121 57.758 58.000 -0.202 0.000 1.049 52 F CB 0.901 39.785 39.000 -0.193 0.000 1.139 52 F HN 0.387 nan 8.300 nan 0.000 0.479 53 D N 4.483 124.192 120.400 -1.151 0.000 2.609 53 D HA 0.178 4.820 4.640 0.003 0.000 0.239 53 D C 0.422 176.076 176.300 -1.076 0.000 1.229 53 D CA -0.399 53.057 54.000 -0.906 0.000 0.808 53 D CB 2.294 42.828 40.800 -0.442 0.000 1.448 53 D HN 0.526 nan 8.370 nan 0.000 0.433 54 I N 1.130 121.310 120.570 -0.650 0.000 2.493 54 I HA -0.083 4.089 4.170 0.003 0.000 0.254 54 I C 0.800 176.733 176.117 -0.306 0.000 1.160 54 I CA 0.955 62.006 61.300 -0.415 0.000 1.445 54 I CB 0.073 37.946 38.000 -0.211 0.000 1.086 54 I HN 0.221 nan 8.210 nan 0.000 0.433 55 V N 3.661 123.406 119.914 -0.283 0.000 2.521 55 V HA 0.018 4.139 4.120 0.003 0.000 0.286 55 V C 0.559 176.540 176.094 -0.188 0.000 1.034 55 V CA -0.724 61.459 62.300 -0.196 0.000 1.045 55 V CB 0.047 31.770 31.823 -0.166 0.000 0.974 55 V HN 0.113 nan 8.190 nan 0.000 0.480 56 K N 4.555 124.879 120.400 -0.126 0.000 2.448 56 K HA 0.138 4.459 4.320 0.003 0.000 0.278 56 K C 0.998 177.568 176.600 -0.049 0.000 1.009 56 K CA 0.434 56.672 56.287 -0.082 0.000 0.995 56 K CB -0.113 32.356 32.500 -0.052 0.000 0.917 56 K HN 0.835 nan 8.250 nan 0.000 0.481 57 N N -0.183 118.532 118.700 0.025 0.000 2.631 57 N HA -0.303 4.438 4.740 0.003 0.000 0.218 57 N C 1.264 176.793 175.510 0.033 0.000 0.972 57 N CA 1.430 54.542 53.050 0.103 0.000 1.918 57 N CB -0.771 37.736 38.487 0.034 0.000 0.895 57 N HN 0.605 nan 8.380 nan 0.000 0.540 58 M N 1.545 121.115 119.600 -0.049 0.000 2.089 58 M HA -0.097 4.384 4.480 0.003 0.000 0.257 58 M C -1.264 174.970 176.300 -0.110 0.000 1.071 58 M CA 2.530 57.784 55.300 -0.077 0.000 1.096 58 M CB -1.561 30.979 32.600 -0.101 0.000 1.330 58 M HN 0.137 nan 8.290 nan 0.000 0.403 59 P HA -0.158 nan 4.420 nan 0.000 0.217 59 P C 1.299 178.462 177.300 -0.229 0.000 1.150 59 P CA 1.566 64.522 63.100 -0.240 0.000 0.832 59 P CB -0.705 30.781 31.700 -0.357 0.000 0.787 60 H N -0.339 118.675 119.070 -0.092 0.000 2.387 60 H HA -0.047 4.510 4.556 0.003 0.000 0.299 60 H C 2.282 177.567 175.328 -0.072 0.000 1.099 60 H CA 1.894 57.898 56.048 -0.073 0.000 1.315 60 H CB -1.048 28.676 29.762 -0.063 0.000 1.380 60 H HN 0.205 nan 8.280 nan 0.000 0.513 61 G N 0.973 109.796 108.800 0.038 0.000 2.404 61 G HA2 -0.202 3.759 3.960 0.003 0.000 0.215 61 G HA3 -0.202 3.759 3.960 0.003 0.000 0.215 61 G C 1.800 176.669 174.900 -0.052 0.000 1.174 61 G CA 0.345 45.440 45.100 -0.008 0.000 0.780 61 G HN 0.315 nan 8.290 nan 0.000 0.537 62 K N 0.575 120.933 120.400 -0.069 0.000 2.097 62 K HA 0.054 4.376 4.320 0.003 0.000 0.206 62 K C 2.934 179.476 176.600 -0.097 0.000 1.049 62 K CA 0.918 57.154 56.287 -0.085 0.000 0.933 62 K CB -0.198 32.247 32.500 -0.092 0.000 0.717 62 K HN 0.260 nan 8.250 nan 0.000 0.442 63 A N 1.502 124.268 122.820 -0.090 0.000 1.902 63 A HA -0.171 4.151 4.320 0.003 0.000 0.217 63 A C 2.093 179.605 177.584 -0.119 0.000 1.181 63 A CA 1.201 53.187 52.037 -0.085 0.000 0.623 63 A CB -0.512 18.451 19.000 -0.061 0.000 0.818 63 A HN 0.222 nan 8.150 nan 0.000 0.443 64 L N 0.369 121.519 121.223 -0.123 0.000 1.994 64 L HA -0.155 4.186 4.340 0.003 0.000 0.208 64 L C 2.025 178.567 176.870 -0.545 0.000 1.071 64 L CA 2.808 57.522 54.840 -0.210 0.000 0.745 64 L CB -0.826 41.180 42.059 -0.089 0.000 0.892 64 L HN 0.478 nan 8.230 nan 0.000 0.431 65 D N -1.317 118.864 120.400 -0.365 0.000 2.116 65 D HA -0.213 4.429 4.640 0.003 0.000 0.193 65 D C 1.902 178.003 176.300 -0.331 0.000 0.998 65 D CA 2.033 55.824 54.000 -0.348 0.000 0.836 65 D CB -0.152 40.567 40.800 -0.136 0.000 0.951 65 D HN 0.414 nan 8.370 nan 0.000 0.449 66 T N -0.737 113.690 114.554 -0.212 0.000 2.821 66 T HA -0.154 4.198 4.350 0.003 0.000 0.267 66 T C 2.055 176.686 174.700 -0.116 0.000 1.046 66 T CA 1.822 63.847 62.100 -0.124 0.000 1.139 66 T CB -0.534 68.285 68.868 -0.081 0.000 0.871 66 T HN 0.333 nan 8.240 nan 0.000 0.454 67 S N 1.657 117.257 115.700 -0.167 0.000 2.383 67 S HA -0.237 4.234 4.470 0.003 0.000 0.229 67 S C 1.696 176.316 174.600 0.034 0.000 1.030 67 S CA 1.378 59.537 58.200 -0.069 0.000 1.002 67 S CB -0.925 62.244 63.200 -0.052 0.000 0.829 67 S HN 0.747 nan 8.310 nan 0.000 0.467 68 H N 1.587 120.650 119.070 -0.013 0.000 2.491 68 H HA -0.014 4.544 4.556 0.003 0.000 0.290 68 H C 2.549 177.859 175.328 -0.031 0.000 1.050 68 H CA 1.214 57.250 56.048 -0.020 0.000 1.309 68 H CB -0.324 29.426 29.762 -0.019 0.000 1.392 68 H HN 0.737 nan 8.280 nan 0.000 0.554 69 T N -1.242 113.357 114.554 0.076 0.000 3.051 69 T HA -0.099 4.252 4.350 0.003 0.000 0.269 69 T C 1.680 176.375 174.700 -0.008 0.000 1.127 69 T CA 0.576 62.687 62.100 0.018 0.000 1.107 69 T CB -0.122 68.746 68.868 0.000 0.000 0.898 69 T HN 0.346 nan 8.240 nan 0.000 0.517 70 N N 1.165 119.871 118.700 0.009 0.000 2.205 70 N HA -0.084 4.658 4.740 0.003 0.000 0.186 70 N C 1.785 177.270 175.510 -0.041 0.000 1.015 70 N CA 1.227 54.276 53.050 -0.001 0.000 0.862 70 N CB -0.265 38.234 38.487 0.020 0.000 0.986 70 N HN 0.357 nan 8.380 nan 0.000 0.429 71 V N 1.356 121.240 119.914 -0.049 0.000 2.270 71 V HA -0.150 3.971 4.120 0.003 0.000 0.245 71 V C 1.688 177.644 176.094 -0.229 0.000 1.043 71 V CA 1.193 63.434 62.300 -0.098 0.000 1.014 71 V CB -0.354 31.431 31.823 -0.064 0.000 0.645 71 V HN 0.187 nan 8.190 nan 0.000 0.447 72 M N -0.123 119.360 119.600 -0.196 0.000 2.826 72 M HA -0.018 4.463 4.480 0.003 0.000 0.217 72 M C -0.251 175.801 176.300 -0.413 0.000 1.049 72 M CA 1.340 56.478 55.300 -0.270 0.000 1.052 72 M CB -0.949 31.573 32.600 -0.129 0.000 1.709 72 M HN 0.477 nan 8.290 nan 0.000 0.529 73 Y N -3.263 117.046 120.300 0.015 0.000 3.212 73 Y HA 0.285 4.836 4.550 0.003 0.000 0.236 73 Y C 0.349 176.257 175.900 0.013 0.000 0.985 73 Y CA -0.724 57.383 58.100 0.013 0.000 1.205 73 Y CB -0.195 38.272 38.460 0.010 0.000 1.268 73 Y HN -0.091 nan 8.280 nan 0.000 0.679 74 S N 0.827 116.587 115.700 0.100 0.000 2.747 74 S HA 0.454 4.926 4.470 0.003 0.000 0.300 74 S C -0.300 174.332 174.600 0.053 0.000 1.121 74 S CA -0.698 57.547 58.200 0.075 0.000 0.995 74 S CB 1.273 64.505 63.200 0.053 0.000 1.113 74 S HN 0.334 nan 8.310 nan 0.000 0.547 75 N N 0.908 119.635 118.700 0.045 0.000 2.711 75 N HA 0.306 5.048 4.740 0.003 0.000 0.263 75 N C -1.863 173.665 175.510 0.031 0.000 1.667 75 N CA -0.204 52.868 53.050 0.036 0.000 0.785 75 N CB 0.080 38.588 38.487 0.035 0.000 1.231 75 N HN 0.455 nan 8.380 nan 0.000 0.503 76 C N 1.751 121.068 119.300 0.028 0.000 2.322 76 C HA 0.454 4.916 4.460 0.003 0.000 0.324 76 C C 0.503 175.506 174.990 0.021 0.000 1.284 76 C CA -1.057 57.976 59.018 0.024 0.000 1.606 76 C CB 0.302 28.055 27.740 0.023 0.000 2.251 76 C HN 0.351 nan 8.230 nan 0.000 0.502 77 K N 1.813 122.225 120.400 0.022 0.000 2.382 77 K HA 0.429 4.750 4.320 0.003 0.000 0.275 77 K C -0.702 175.906 176.600 0.013 0.000 1.009 77 K CA 0.032 56.331 56.287 0.020 0.000 0.970 77 K CB 0.524 33.038 32.500 0.022 0.000 0.934 77 K HN 0.477 nan 8.250 nan 0.000 0.479 78 V N 2.385 122.302 119.914 0.005 0.000 2.482 78 V HA 0.227 4.349 4.120 0.003 0.000 0.295 78 V C -0.528 175.562 176.094 -0.006 0.000 1.026 78 V CA -0.780 61.516 62.300 -0.008 0.000 0.856 78 V CB 1.321 33.128 31.823 -0.027 0.000 1.001 78 V HN 0.932 nan 8.190 nan 0.000 0.424 79 S N 3.047 118.745 115.700 -0.003 0.000 2.568 79 S HA 0.910 5.381 4.470 0.003 0.000 0.293 79 S C -0.011 174.562 174.600 -0.045 0.000 1.089 79 S CA -0.347 57.859 58.200 0.010 0.000 0.945 79 S CB 2.095 65.317 63.200 0.036 0.000 1.077 79 S HN 1.029 nan 8.310 nan 0.000 0.485 80 G N 0.123 108.865 108.800 -0.097 0.000 2.477 80 G HA2 0.629 4.590 3.960 0.003 0.000 0.304 80 G HA3 0.629 4.590 3.960 0.003 0.000 0.304 80 G C -0.479 174.150 174.900 -0.450 0.000 1.175 80 G CA -0.471 44.376 45.100 -0.421 0.000 0.907 80 G HN 1.065 nan 8.290 nan 0.000 0.509 84 T N -0.342 114.299 114.554 0.145 0.000 2.840 84 T HA 0.222 4.574 4.350 0.003 0.000 0.287 84 T C 0.379 175.134 174.700 0.091 0.000 0.991 84 T CA -0.389 61.787 62.100 0.126 0.000 0.964 84 T CB 1.119 70.034 68.868 0.079 0.000 0.954 84 T HN 0.103 nan 8.240 nan 0.000 0.438 85 Y N 1.350 121.614 120.300 -0.061 0.000 2.315 85 Y HA -0.156 4.396 4.550 0.002 0.000 0.288 85 Y C 1.863 177.590 175.900 -0.287 0.000 1.154 85 Y CA 1.018 58.832 58.100 -0.476 0.000 1.229 85 Y CB -0.051 37.809 38.460 -1.001 0.000 0.980 85 Y HN 0.639 nan 8.280 nan 0.000 0.540 86 D N -0.428 119.985 120.400 0.022 0.000 2.350 86 D HA -0.145 4.497 4.640 0.003 0.000 0.216 86 D C 1.170 177.480 176.300 0.016 0.000 0.968 86 D CA 1.047 55.068 54.000 0.036 0.000 0.894 86 D CB -0.260 40.573 40.800 0.055 0.000 0.909 86 D HN 0.298 nan 8.370 nan 0.000 0.520 87 D N -0.066 120.335 120.400 0.001 0.000 2.378 87 D HA -0.042 4.599 4.640 0.003 0.000 0.222 87 D C 1.811 178.098 176.300 -0.021 0.000 0.980 87 D CA 0.170 54.173 54.000 0.004 0.000 0.907 87 D CB -0.038 40.779 40.800 0.028 0.000 0.899 87 D HN 0.311 nan 8.370 nan 0.000 0.527 88 L N 0.540 121.733 121.223 -0.050 0.000 2.353 88 L HA -0.047 4.294 4.340 0.003 0.000 0.220 88 L C 1.174 178.043 176.870 -0.002 0.000 1.133 88 L CA -0.014 54.802 54.840 -0.039 0.000 0.798 88 L CB -0.366 41.666 42.059 -0.045 0.000 0.922 88 L HN -0.076 nan 8.230 nan 0.000 0.445 89 A N 0.148 122.974 122.820 0.010 0.000 2.546 89 A HA 0.330 4.652 4.320 0.003 0.000 0.243 89 A C 1.469 179.066 177.584 0.022 0.000 1.063 89 A CA 0.634 52.683 52.037 0.020 0.000 0.757 89 A CB -0.354 18.660 19.000 0.024 0.000 0.991 89 A HN 0.583 nan 8.150 nan 0.000 0.503 90 G N 0.916 109.732 108.800 0.027 0.000 2.162 90 G HA2 0.117 4.079 3.960 0.003 0.000 0.260 90 G HA3 0.117 4.079 3.960 0.003 0.000 0.260 90 G C 0.605 175.528 174.900 0.039 0.000 0.976 90 G CA 0.521 45.641 45.100 0.033 0.000 0.655 90 G HN 2.268 nan 8.290 nan 0.000 0.533 91 A N 0.098 122.938 122.820 0.034 0.000 2.488 91 A HA 0.517 4.839 4.320 0.003 0.000 0.249 91 A C 1.186 178.809 177.584 0.065 0.000 1.083 91 A CA 0.845 52.907 52.037 0.041 0.000 0.768 91 A CB 0.297 19.311 19.000 0.022 0.000 1.017 91 A HN 0.276 nan 8.150 nan 0.000 0.496 92 D N 0.854 121.308 120.400 0.089 0.000 2.216 92 D HA 0.093 4.734 4.640 0.003 0.000 0.208 92 D C -0.020 176.379 176.300 0.165 0.000 0.960 92 D CA 1.294 55.381 54.000 0.145 0.000 0.861 92 D CB 0.382 41.280 40.800 0.163 0.000 0.985 92 D HN 0.280 nan 8.370 nan 0.000 0.493 93 V N 1.342 121.327 119.914 0.118 0.000 2.760 93 V HA 0.329 4.450 4.120 0.003 0.000 0.309 93 V C -0.388 175.728 176.094 0.036 0.000 1.077 93 V CA -0.780 61.575 62.300 0.092 0.000 0.910 93 V CB 2.911 34.820 31.823 0.143 0.000 1.008 93 V HN -0.249 nan 8.190 nan 0.000 0.424 94 V N 5.759 125.665 119.914 -0.013 0.000 2.531 94 V HA 0.568 4.689 4.120 0.003 0.000 0.301 94 V C -0.554 175.508 176.094 -0.052 0.000 1.034 94 V CA -0.374 61.907 62.300 -0.032 0.000 0.865 94 V CB 1.883 33.679 31.823 -0.046 0.000 0.995 94 V HN 0.714 nan 8.190 nan 0.000 0.424 95 I N 4.957 125.510 120.570 -0.027 0.000 2.410 95 I HA 0.436 4.608 4.170 0.003 0.000 0.286 95 I C -0.605 175.501 176.117 -0.018 0.000 1.009 95 I CA -0.761 60.522 61.300 -0.028 0.000 1.111 95 I CB 2.057 40.054 38.000 -0.006 0.000 1.262 95 I HN 0.281 nan 8.210 nan 0.000 0.443 96 V N 5.346 125.243 119.914 -0.029 0.000 2.318 96 V HA 0.191 4.313 4.120 0.003 0.000 0.271 96 V C 0.994 177.082 176.094 -0.010 0.000 1.030 96 V CA -0.177 62.116 62.300 -0.011 0.000 0.844 96 V CB 1.012 32.824 31.823 -0.019 0.000 1.015 96 V HN 0.921 nan 8.190 nan 0.000 0.460 97 T N 1.011 115.566 114.554 0.000 0.000 3.010 97 T HA 0.350 4.702 4.350 0.003 0.000 0.257 97 T C 0.857 175.549 174.700 -0.012 0.000 1.020 97 T CA 0.466 62.562 62.100 -0.006 0.000 0.938 97 T CB 0.425 69.286 68.868 -0.011 0.000 1.049 97 T HN 0.700 nan 8.240 nan 0.000 0.522 98 A N 0.726 123.545 122.820 -0.002 0.000 2.483 98 A HA 0.633 4.954 4.320 0.003 0.000 0.238 98 A C 0.898 178.460 177.584 -0.038 0.000 1.070 98 A CA 0.410 52.433 52.037 -0.024 0.000 0.770 98 A CB -0.686 18.331 19.000 0.028 0.000 1.008 98 A HN 1.434 nan 8.150 nan 0.000 0.497 99 G N 0.033 108.769 108.800 -0.108 0.000 2.337 99 G HA2 0.407 4.369 3.960 0.003 0.000 0.310 99 G HA3 0.407 4.369 3.960 0.003 0.000 0.310 99 G C -0.813 174.000 174.900 -0.146 0.000 1.534 99 G CA -1.106 43.938 45.100 -0.093 0.000 0.982 99 G HN 0.619 nan 8.290 nan 0.000 0.672 100 F N 1.036 120.989 119.950 0.004 0.000 2.529 100 F HA 0.423 4.951 4.527 0.003 0.000 0.365 100 F C 1.980 177.780 175.800 -0.001 0.000 1.102 100 F CA 1.035 59.035 58.000 -0.000 0.000 1.271 100 F CB 1.658 40.657 39.000 -0.002 0.000 1.120 100 F HN 0.586 nan 8.300 nan 0.000 0.579 101 T N -1.801 112.861 114.554 0.179 0.000 3.003 101 T HA 0.362 4.714 4.350 0.003 0.000 0.261 101 T C 0.262 175.022 174.700 0.100 0.000 1.003 101 T CA -0.188 61.977 62.100 0.109 0.000 0.917 101 T CB 0.138 69.044 68.868 0.063 0.000 1.084 101 T HN 0.472 nan 8.240 nan 0.000 0.522 110 D N 1.800 122.190 120.400 -0.017 0.000 2.221 110 D HA -0.132 4.510 4.640 0.003 0.000 0.204 110 D C 0.451 176.734 176.300 -0.028 0.000 0.982 110 D CA 1.256 55.244 54.000 -0.021 0.000 0.857 110 D CB 0.256 41.046 40.800 -0.018 0.000 0.934 110 D HN 0.518 nan 8.370 nan 0.000 0.475 111 D N -0.062 120.318 120.400 -0.034 0.000 2.264 111 D HA -0.056 4.586 4.640 0.003 0.000 0.208 111 D C 2.094 178.351 176.300 -0.071 0.000 0.966 111 D CA 0.273 54.242 54.000 -0.051 0.000 0.864 111 D CB -0.018 40.748 40.800 -0.056 0.000 0.933 111 D HN 0.303 nan 8.370 nan 0.000 0.499 112 L N 0.122 121.311 121.223 -0.057 0.000 2.395 112 L HA 0.003 4.345 4.340 0.003 0.000 0.218 112 L C 2.308 179.163 176.870 -0.026 0.000 1.130 112 L CA 0.063 54.869 54.840 -0.056 0.000 0.826 112 L CB -0.188 41.875 42.059 0.006 0.000 0.941 112 L HN 0.003 nan 8.230 nan 0.000 0.451 113 L N 0.507 121.712 121.223 -0.029 0.000 1.989 113 L HA -0.159 4.183 4.340 0.003 0.000 0.211 113 L C -0.068 176.778 176.870 -0.041 0.000 1.071 113 L CA 1.651 56.471 54.840 -0.033 0.000 0.749 113 L CB -1.832 40.201 42.059 -0.043 0.000 0.890 113 L HN 0.259 nan 8.230 nan 0.000 0.431 114 P HA -0.126 nan 4.420 nan 0.000 0.219 114 P C 1.760 179.046 177.300 -0.024 0.000 1.150 114 P CA 1.075 64.150 63.100 -0.042 0.000 0.814 114 P CB 0.075 31.752 31.700 -0.038 0.000 0.787 115 L N 0.109 121.311 121.223 -0.035 0.000 2.017 115 L HA -0.109 4.232 4.340 0.003 0.000 0.208 115 L C 2.188 179.134 176.870 0.128 0.000 1.073 115 L CA 1.787 56.628 54.840 0.001 0.000 0.745 115 L CB -1.759 40.191 42.059 -0.182 0.000 0.894 115 L HN -0.051 nan 8.230 nan 0.000 0.432 116 N N -0.443 118.331 118.700 0.124 0.000 2.244 116 N HA -0.175 4.567 4.740 0.003 0.000 0.183 116 N C 1.686 177.232 175.510 0.060 0.000 1.016 116 N CA 0.953 54.080 53.050 0.128 0.000 0.866 116 N CB -0.488 38.063 38.487 0.107 0.000 0.980 116 N HN 0.363 nan 8.380 nan 0.000 0.430 117 N N 1.491 120.202 118.700 0.017 0.000 2.069 117 N HA -0.142 4.600 4.740 0.003 0.000 0.191 117 N C 1.391 176.911 175.510 0.017 0.000 1.031 117 N CA 1.299 54.349 53.050 0.000 0.000 0.852 117 N CB 0.054 38.507 38.487 -0.057 0.000 1.018 117 N HN 0.026 nan 8.380 nan 0.000 0.423 118 K N 0.192 120.604 120.400 0.021 0.000 2.097 118 K HA -0.044 4.277 4.320 0.003 0.000 0.206 118 K C 2.084 178.701 176.600 0.027 0.000 1.049 118 K CA 0.850 57.143 56.287 0.010 0.000 0.933 118 K CB -0.315 32.205 32.500 0.033 0.000 0.717 118 K HN 0.399 nan 8.250 nan 0.000 0.442 119 I N 0.897 121.511 120.570 0.073 0.000 2.252 119 I HA -0.272 3.900 4.170 0.003 0.000 0.245 119 I C 2.345 178.492 176.117 0.051 0.000 1.102 119 I CA 0.909 62.258 61.300 0.081 0.000 1.385 119 I CB -0.240 37.820 38.000 0.100 0.000 1.064 119 I HN 0.082 nan 8.210 nan 0.000 0.414 120 M N 0.170 119.796 119.600 0.044 0.000 2.117 120 M HA -0.172 4.310 4.480 0.003 0.000 0.262 120 M C 2.453 178.776 176.300 0.038 0.000 1.065 120 M CA 1.883 57.211 55.300 0.046 0.000 1.114 120 M CB -1.006 31.631 32.600 0.061 0.000 1.361 120 M HN 0.223 nan 8.290 nan 0.000 0.408 121 I N 0.168 120.721 120.570 -0.028 0.000 2.163 121 I HA -0.315 3.857 4.170 0.003 0.000 0.243 121 I C 2.595 178.606 176.117 -0.177 0.000 1.085 121 I CA 1.585 62.748 61.300 -0.229 0.000 1.347 121 I CB -0.425 37.346 38.000 -0.382 0.000 1.044 121 I HN 0.404 nan 8.210 nan 0.000 0.408 122 E N 1.483 121.610 120.200 -0.122 0.000 2.051 122 E HA -0.228 4.124 4.350 0.003 0.000 0.192 122 E C 2.304 178.793 176.600 -0.186 0.000 0.991 122 E CA 1.447 57.755 56.400 -0.153 0.000 0.799 122 E CB -0.069 29.604 29.700 -0.045 0.000 0.748 122 E HN 0.469 nan 8.360 nan 0.000 0.449 123 I N 0.771 121.292 120.570 -0.083 0.000 2.252 123 I HA -0.148 4.024 4.170 0.003 0.000 0.245 123 I C 2.578 178.653 176.117 -0.071 0.000 1.102 123 I CA 1.072 62.337 61.300 -0.058 0.000 1.385 123 I CB -0.562 37.458 38.000 0.033 0.000 1.064 123 I HN 0.272 nan 8.210 nan 0.000 0.414 124 G N 0.652 109.421 108.800 -0.052 0.000 2.440 124 G HA2 -0.211 3.751 3.960 0.003 0.000 0.218 124 G HA3 -0.211 3.751 3.960 0.003 0.000 0.218 124 G C 1.734 176.584 174.900 -0.083 0.000 1.154 124 G CA 0.875 45.958 45.100 -0.028 0.000 0.767 124 G HN 0.497 nan 8.290 nan 0.000 0.552 125 G N -0.035 108.659 108.800 -0.177 0.000 2.440 125 G HA2 -0.191 3.770 3.960 0.003 0.000 0.218 125 G HA3 -0.191 3.770 3.960 0.003 0.000 0.218 125 G C 1.540 176.252 174.900 -0.313 0.000 1.154 125 G CA 1.218 46.157 45.100 -0.269 0.000 0.767 125 G HN 0.603 nan 8.290 nan 0.000 0.552 126 H N -0.150 118.788 119.070 -0.220 0.000 2.395 126 H HA 0.142 4.700 4.556 0.002 0.000 0.299 126 H C 2.558 177.814 175.328 -0.120 0.000 1.070 126 H CA 0.899 56.821 56.048 -0.209 0.000 1.356 126 H CB 0.053 29.588 29.762 -0.379 0.000 1.401 126 H HN 0.315 nan 8.280 nan 0.000 0.524 127 I N 0.640 121.206 120.570 -0.007 0.000 2.226 127 I HA -0.259 3.913 4.170 0.003 0.000 0.245 127 I C 2.465 178.574 176.117 -0.013 0.000 1.100 127 I CA 1.263 62.557 61.300 -0.010 0.000 1.374 127 I CB -0.166 37.821 38.000 -0.021 0.000 1.057 127 I HN 0.183 nan 8.210 nan 0.000 0.413 128 K N 1.366 121.746 120.400 -0.032 0.000 2.063 128 K HA -0.267 4.054 4.320 0.003 0.000 0.208 128 K C 2.208 178.795 176.600 -0.023 0.000 1.048 128 K CA 1.730 57.999 56.287 -0.029 0.000 0.928 128 K CB -0.002 32.471 32.500 -0.044 0.000 0.713 128 K HN 0.123 nan 8.250 nan 0.000 0.442 129 K N -0.069 120.312 120.400 -0.031 0.000 2.031 129 K HA -0.061 4.260 4.320 0.003 0.000 0.205 129 K C 1.625 178.230 176.600 0.009 0.000 1.049 129 K CA 1.518 57.796 56.287 -0.015 0.000 0.939 129 K CB 0.114 32.600 32.500 -0.023 0.000 0.717 129 K HN 0.151 nan 8.250 nan 0.000 0.438 130 N N -0.476 118.236 118.700 0.021 0.000 2.432 130 N HA 0.041 4.783 4.740 0.003 0.000 0.174 130 N C 0.016 175.539 175.510 0.022 0.000 1.037 130 N CA 0.795 53.862 53.050 0.027 0.000 0.892 130 N CB 0.614 39.123 38.487 0.037 0.000 1.049 130 N HN 0.348 nan 8.380 nan 0.000 0.442 131 C N -0.948 118.362 119.300 0.017 0.000 2.782 131 C HA 0.414 4.876 4.460 0.003 0.000 0.328 131 C C 0.757 175.760 174.990 0.022 0.000 1.145 131 C CA -1.387 57.644 59.018 0.022 0.000 1.358 131 C CB 0.147 27.899 27.740 0.019 0.000 1.841 131 C HN 0.361 nan 8.230 nan 0.000 0.477 132 N N 0.703 119.433 118.700 0.051 0.000 2.048 132 N HA -0.244 4.498 4.740 0.003 0.000 0.229 132 N C 0.736 176.306 175.510 0.099 0.000 1.384 132 N CA 1.196 54.292 53.050 0.076 0.000 0.812 132 N CB -0.304 38.228 38.487 0.075 0.000 1.303 132 N HN 1.135 nan 8.380 nan 0.000 0.639 133 A N 0.196 123.059 122.820 0.071 0.000 2.445 133 A HA 0.323 4.644 4.320 0.003 0.000 0.242 133 A C -0.015 177.603 177.584 0.057 0.000 1.075 133 A CA -0.249 51.831 52.037 0.072 0.000 0.777 133 A CB 0.177 19.195 19.000 0.030 0.000 1.013 133 A HN 0.255 nan 8.150 nan 0.000 0.493 134 F N 3.126 122.976 119.950 -0.167 0.000 2.420 134 F HA 0.507 5.036 4.527 0.003 0.000 0.352 134 F C -0.355 175.302 175.800 -0.238 0.000 1.108 134 F CA -0.992 56.795 58.000 -0.354 0.000 1.162 134 F CB 0.602 38.956 39.000 -1.076 0.000 1.118 134 F HN 0.311 nan 8.300 nan 0.000 0.510 135 I N 7.907 128.020 120.570 -0.762 0.000 2.404 135 I HA 0.368 4.539 4.170 0.003 0.000 0.293 135 I C -0.339 175.422 176.117 -0.593 0.000 0.992 135 I CA -0.845 60.162 61.300 -0.488 0.000 1.149 135 I CB 1.382 39.209 38.000 -0.288 0.000 1.315 135 I HN 0.495 nan 8.210 nan 0.000 0.446 136 I N 6.051 126.423 120.570 -0.330 0.000 2.418 136 I HA 0.395 4.567 4.170 0.003 0.000 0.287 136 I C -0.376 175.658 176.117 -0.137 0.000 1.008 136 I CA -0.806 60.361 61.300 -0.221 0.000 1.104 136 I CB 2.173 40.108 38.000 -0.109 0.000 1.264 136 I HN 0.138 nan 8.210 nan 0.000 0.438 137 V N 7.133 126.970 119.914 -0.128 0.000 2.427 137 V HA 0.278 4.400 4.120 0.003 0.000 0.286 137 V C 0.594 176.643 176.094 -0.074 0.000 1.034 137 V CA -0.285 61.957 62.300 -0.097 0.000 0.893 137 V CB 1.891 33.644 31.823 -0.117 0.000 0.982 137 V HN 0.627 nan 8.190 nan 0.000 0.452 138 V N 1.791 121.675 119.914 -0.050 0.000 3.359 138 V HA 0.038 4.160 4.120 0.003 0.000 0.245 138 V C 1.063 177.153 176.094 -0.006 0.000 1.247 138 V CA 0.405 62.686 62.300 -0.033 0.000 1.145 138 V CB 0.351 32.162 31.823 -0.020 0.000 0.906 138 V HN 0.918 nan 8.190 nan 0.000 0.464 139 T N 3.090 117.640 114.554 -0.007 0.000 2.891 139 T HA -0.010 4.342 4.350 0.003 0.000 0.296 139 T C 0.165 174.876 174.700 0.018 0.000 1.025 139 T CA 0.662 62.767 62.100 0.008 0.000 1.149 139 T CB -0.135 68.734 68.868 0.002 0.000 1.007 139 T HN 0.264 nan 8.240 nan 0.000 0.528 140 N N 3.785 122.506 118.700 0.036 0.000 2.492 140 N HA 0.340 5.081 4.740 0.003 0.000 0.289 140 N C -2.391 173.132 175.510 0.022 0.000 1.133 140 N CA -1.619 51.456 53.050 0.042 0.000 0.961 140 N CB 1.251 39.772 38.487 0.056 0.000 1.186 140 N HN 0.379 nan 8.380 nan 0.000 0.493 141 P HA 0.045 nan 4.420 nan 0.000 0.282 141 P C 0.948 178.254 177.300 0.010 0.000 1.274 141 P CA -0.198 62.910 63.100 0.013 0.000 0.770 141 P CB 1.242 32.936 31.700 -0.009 0.000 0.867 142 V N 3.505 123.446 119.914 0.045 0.000 2.490 142 V HA -0.196 3.925 4.120 0.003 0.000 0.250 142 V C 1.567 177.642 176.094 -0.031 0.000 1.061 142 V CA 2.034 64.338 62.300 0.006 0.000 1.064 142 V CB -0.649 31.183 31.823 0.016 0.000 0.670 142 V HN 0.473 nan 8.190 nan 0.000 0.461 143 D N -0.600 119.798 120.400 -0.004 0.000 2.269 143 D HA -0.083 4.559 4.640 0.003 0.000 0.208 143 D C 2.079 178.356 176.300 -0.039 0.000 0.963 143 D CA 1.379 55.380 54.000 0.001 0.000 0.864 143 D CB 0.271 41.080 40.800 0.015 0.000 0.936 143 D HN 0.476 nan 8.370 nan 0.000 0.505 144 V N 1.278 121.161 119.914 -0.051 0.000 2.302 144 V HA -0.168 3.954 4.120 0.003 0.000 0.243 144 V C 2.485 178.505 176.094 -0.124 0.000 1.036 144 V CA 0.965 63.222 62.300 -0.072 0.000 1.020 144 V CB -0.241 31.548 31.823 -0.056 0.000 0.657 144 V HN 0.141 nan 8.190 nan 0.000 0.453 145 M N -0.339 119.197 119.600 -0.106 0.000 2.229 145 M HA -0.089 4.393 4.480 0.003 0.000 0.264 145 M C 2.360 178.554 176.300 -0.176 0.000 1.063 145 M CA 1.379 56.614 55.300 -0.107 0.000 1.114 145 M CB -1.181 31.382 32.600 -0.061 0.000 1.387 145 M HN 0.336 nan 8.290 nan 0.000 0.420 146 V N 0.327 120.089 119.914 -0.254 0.000 2.343 146 V HA -0.292 3.829 4.120 0.003 0.000 0.247 146 V C 2.340 178.025 176.094 -0.681 0.000 1.051 146 V CA 2.234 64.290 62.300 -0.407 0.000 1.036 146 V CB -0.383 31.197 31.823 -0.405 0.000 0.654 146 V HN 0.577 nan 8.190 nan 0.000 0.451 147 Q N -0.812 118.506 119.800 -0.804 0.000 2.123 147 Q HA -0.134 4.208 4.340 0.003 0.000 0.199 147 Q C 2.203 178.036 176.000 -0.279 0.000 0.966 147 Q CA 1.867 57.240 55.803 -0.715 0.000 0.845 147 Q CB -0.147 28.389 28.738 -0.337 0.000 0.907 147 Q HN 0.704 nan 8.270 nan 0.000 0.439 148 L N 0.205 121.300 121.223 -0.214 0.000 2.012 148 L HA -0.222 4.119 4.340 0.003 0.000 0.210 148 L C 2.427 179.197 176.870 -0.167 0.000 1.073 148 L CA 0.714 55.458 54.840 -0.160 0.000 0.748 148 L CB -0.521 41.503 42.059 -0.059 0.000 0.891 148 L HN 0.318 nan 8.230 nan 0.000 0.431 149 L N -0.721 120.434 121.223 -0.113 0.000 2.093 149 L HA -0.249 4.093 4.340 0.003 0.000 0.208 149 L C 2.629 179.463 176.870 -0.061 0.000 1.085 149 L CA 1.726 56.532 54.840 -0.058 0.000 0.755 149 L CB -0.802 41.216 42.059 -0.069 0.000 0.904 149 L HN 0.294 nan 8.230 nan 0.000 0.435 150 H N -0.911 118.032 119.070 -0.212 0.000 2.290 150 H HA -0.216 4.342 4.556 0.002 0.000 0.298 150 H C 2.029 177.290 175.328 -0.110 0.000 1.087 150 H CA 2.135 58.104 56.048 -0.131 0.000 1.291 150 H CB 0.229 29.924 29.762 -0.112 0.000 1.369 150 H HN 0.505 nan 8.280 nan 0.000 0.492 151 Q N -0.671 118.929 119.800 -0.334 0.000 2.084 151 Q HA -0.145 4.196 4.340 0.003 0.000 0.202 151 Q C 2.079 177.861 176.000 -0.364 0.000 0.978 151 Q CA 1.243 56.779 55.803 -0.444 0.000 0.844 151 Q CB 0.057 28.522 28.738 -0.456 0.000 0.898 151 Q HN 0.670 nan 8.270 nan 0.000 0.426 152 H N -0.993 118.022 119.070 -0.093 0.000 2.544 152 H HA 0.065 4.623 4.556 0.002 0.000 0.269 152 H C 2.245 177.519 175.328 -0.090 0.000 0.970 152 H CA 1.328 57.327 56.048 -0.083 0.000 1.219 152 H CB 0.203 29.924 29.762 -0.069 0.000 1.421 152 H HN 0.266 nan 8.280 nan 0.000 0.555 153 S N -0.830 114.871 115.700 0.002 0.000 2.478 153 S HA 0.118 4.589 4.470 0.003 0.000 0.222 153 S C 1.941 176.524 174.600 -0.030 0.000 1.008 153 S CA 0.653 58.844 58.200 -0.014 0.000 0.928 153 S CB 0.090 63.283 63.200 -0.012 0.000 0.781 153 S HN 0.494 nan 8.310 nan 0.000 0.518 154 G N 1.267 110.026 108.800 -0.069 0.000 2.168 154 G HA2 -0.289 3.672 3.960 0.003 0.000 0.263 154 G HA3 -0.289 3.672 3.960 0.003 0.000 0.263 154 G C 0.298 175.186 174.900 -0.020 0.000 0.977 154 G CA 0.450 45.508 45.100 -0.070 0.000 0.659 154 G HN 1.604 nan 8.290 nan 0.000 0.533 155 V N -1.965 117.966 119.914 0.029 0.000 3.051 155 V HA 0.674 4.796 4.120 0.003 0.000 0.306 155 V C -1.114 175.081 176.094 0.168 0.000 1.083 155 V CA -1.824 60.528 62.300 0.086 0.000 1.104 155 V CB 0.586 32.456 31.823 0.077 0.000 1.027 155 V HN 0.102 nan 8.190 nan 0.000 0.483 156 P HA 0.178 nan 4.420 nan 0.000 0.269 156 P C 0.524 177.932 177.300 0.180 0.000 1.215 156 P CA -0.350 62.848 63.100 0.163 0.000 0.780 156 P CB 0.335 32.103 31.700 0.113 0.000 0.898 157 K N 2.241 122.732 120.400 0.151 0.000 2.209 157 K HA -0.150 4.172 4.320 0.003 0.000 0.204 157 K C 0.916 177.500 176.600 -0.027 0.000 1.048 157 K CA 1.456 57.724 56.287 -0.031 0.000 0.940 157 K CB -0.581 31.883 32.500 -0.061 0.000 0.729 157 K HN 0.385 nan 8.250 nan 0.000 0.451 158 N N 1.010 119.740 118.700 0.050 0.000 2.461 158 N HA -0.063 4.679 4.740 0.003 0.000 0.188 158 N C 0.437 176.068 175.510 0.201 0.000 1.134 158 N CA 0.350 53.460 53.050 0.100 0.000 0.878 158 N CB 0.296 38.844 38.487 0.102 0.000 0.972 158 N HN 0.128 nan 8.380 nan 0.000 0.456 159 K N 0.466 120.951 120.400 0.142 0.000 2.438 159 K HA 0.329 4.651 4.320 0.003 0.000 0.205 159 K C -0.209 176.248 176.600 -0.237 0.000 1.033 159 K CA -0.200 56.168 56.287 0.136 0.000 1.089 159 K CB 1.166 33.749 32.500 0.138 0.000 0.857 159 K HN 0.280 nan 8.250 nan 0.000 0.522 160 I N 1.008 121.457 120.570 -0.201 0.000 2.607 160 I HA 0.417 4.589 4.170 0.003 0.000 0.290 160 I C -1.501 174.538 176.117 -0.131 0.000 1.129 160 I CA -1.104 60.023 61.300 -0.288 0.000 1.042 160 I CB 1.487 39.420 38.000 -0.111 0.000 1.242 160 I HN -0.001 nan 8.210 nan 0.000 0.421 161 I N 3.596 124.042 120.570 -0.206 0.000 3.095 161 I HA 0.904 5.076 4.170 0.003 0.000 0.310 161 I C -0.624 175.459 176.117 -0.057 0.000 1.196 161 I CA -0.905 60.380 61.300 -0.024 0.000 0.985 161 I CB 2.122 40.130 38.000 0.014 0.000 1.250 161 I HN 0.570 nan 8.210 nan 0.000 0.446 162 G N 2.426 111.227 108.800 0.001 0.000 2.420 162 G HA2 0.579 4.540 3.960 0.003 0.000 0.331 162 G HA3 0.579 4.540 3.960 0.003 0.000 0.331 162 G C -1.294 173.567 174.900 -0.065 0.000 1.168 162 G CA -0.804 44.268 45.100 -0.046 0.000 0.936 162 G HN 0.666 nan 8.290 nan 0.000 0.479 163 L N 2.548 123.708 121.223 -0.106 0.000 2.462 163 L HA 0.592 4.934 4.340 0.003 0.000 0.272 163 L C 0.867 177.541 176.870 -0.327 0.000 1.166 163 L CA 1.543 56.285 54.840 -0.162 0.000 0.880 163 L CB 0.792 42.760 42.059 -0.151 0.000 1.142 163 L HN 0.702 nan 8.230 nan 0.000 0.473 164 G N 2.629 111.234 108.800 -0.324 0.000 3.121 164 G HA2 0.120 4.082 3.960 0.003 0.000 0.133 164 G HA3 0.120 4.082 3.960 0.003 0.000 0.133 164 G C 0.835 175.606 174.900 -0.215 0.000 1.398 164 G CA 0.258 45.082 45.100 -0.459 0.000 1.037 164 G HN 0.801 nan 8.290 nan 0.000 0.644 165 G N 0.833 109.570 108.800 -0.105 0.000 2.422 165 G HA2 -0.019 3.943 3.960 0.003 0.000 0.218 165 G HA3 -0.019 3.943 3.960 0.003 0.000 0.218 165 G C 1.724 176.580 174.900 -0.074 0.000 1.146 165 G CA 1.832 46.892 45.100 -0.066 0.000 0.769 165 G HN 0.460 nan 8.290 nan 0.000 0.547 166 V N 0.632 120.499 119.914 -0.079 0.000 2.343 166 V HA -0.142 3.979 4.120 0.003 0.000 0.247 166 V C 2.651 178.709 176.094 -0.061 0.000 1.051 166 V CA 1.690 63.950 62.300 -0.067 0.000 1.036 166 V CB -0.418 31.374 31.823 -0.051 0.000 0.654 166 V HN 0.376 nan 8.190 nan 0.000 0.451 167 L N 0.273 121.455 121.223 -0.069 0.000 2.005 167 L HA -0.111 4.230 4.340 0.003 0.000 0.207 167 L C 2.144 179.011 176.870 -0.006 0.000 1.072 167 L CA 2.055 56.871 54.840 -0.041 0.000 0.744 167 L CB -0.966 41.066 42.059 -0.044 0.000 0.895 167 L HN 0.279 nan 8.230 nan 0.000 0.433 168 D N -0.711 119.705 120.400 0.028 0.000 2.117 168 D HA -0.180 4.461 4.640 0.003 0.000 0.197 168 D C 2.127 178.428 176.300 0.002 0.000 0.987 168 D CA 2.106 56.137 54.000 0.052 0.000 0.829 168 D CB -0.364 40.489 40.800 0.088 0.000 0.961 168 D HN 0.577 nan 8.370 nan 0.000 0.460 169 T N -0.801 113.738 114.554 -0.025 0.000 2.915 169 T HA -0.127 4.225 4.350 0.003 0.000 0.269 169 T C 2.067 176.740 174.700 -0.045 0.000 1.071 169 T CA 1.603 63.680 62.100 -0.038 0.000 1.132 169 T CB -0.329 68.495 68.868 -0.072 0.000 0.878 169 T HN 0.110 nan 8.240 nan 0.000 0.479 170 S N 1.913 117.580 115.700 -0.056 0.000 2.383 170 S HA -0.155 4.317 4.470 0.003 0.000 0.229 170 S C 2.198 176.728 174.600 -0.117 0.000 1.030 170 S CA 0.797 58.956 58.200 -0.068 0.000 1.002 170 S CB -0.469 62.686 63.200 -0.075 0.000 0.829 170 S HN 0.576 nan 8.310 nan 0.000 0.467 171 R N 0.447 120.847 120.500 -0.166 0.000 2.066 171 R HA 0.169 4.510 4.340 0.003 0.000 0.232 171 R C 2.425 178.470 176.300 -0.424 0.000 1.131 171 R CA 1.262 57.126 56.100 -0.393 0.000 0.955 171 R CB -0.742 29.429 30.300 -0.216 0.000 0.851 171 R HN 0.402 nan 8.270 nan 0.000 0.432 172 L N 1.476 122.646 121.223 -0.088 0.000 2.017 172 L HA -0.138 4.204 4.340 0.003 0.000 0.208 172 L C 1.529 178.424 176.870 0.042 0.000 1.073 172 L CA 1.885 56.769 54.840 0.072 0.000 0.745 172 L CB -0.308 41.821 42.059 0.117 0.000 0.894 172 L HN -0.019 nan 8.230 nan 0.000 0.432 173 K N -1.664 118.737 120.400 0.001 0.000 2.032 173 K HA -0.244 4.077 4.320 0.003 0.000 0.209 173 K C 2.147 178.741 176.600 -0.010 0.000 1.048 173 K CA 2.011 58.301 56.287 0.004 0.000 0.927 173 K CB -0.596 31.906 32.500 0.004 0.000 0.712 173 K HN 0.327 nan 8.250 nan 0.000 0.441 174 Y N 0.592 120.797 120.300 -0.157 0.000 2.114 174 Y HA -0.280 4.271 4.550 0.002 0.000 0.284 174 Y C 1.863 177.740 175.900 -0.039 0.000 1.143 174 Y CA 1.495 59.506 58.100 -0.149 0.000 1.135 174 Y CB -0.429 37.881 38.460 -0.250 0.000 0.980 174 Y HN 0.097 nan 8.280 nan 0.000 0.499 175 Y N -0.713 119.593 120.300 0.008 0.000 2.181 175 Y HA -0.266 4.286 4.550 0.003 0.000 0.288 175 Y C 2.508 178.338 175.900 -0.117 0.000 1.146 175 Y CA 1.036 59.102 58.100 -0.056 0.000 1.164 175 Y CB -0.332 38.153 38.460 0.041 0.000 0.982 175 Y HN 0.093 nan 8.280 nan 0.000 0.515 176 I N -0.096 120.511 120.570 0.062 0.000 2.226 176 I HA -0.323 3.848 4.170 0.003 0.000 0.245 176 I C 2.653 178.711 176.117 -0.098 0.000 1.100 176 I CA 1.595 62.884 61.300 -0.017 0.000 1.374 176 I CB -0.505 37.489 38.000 -0.010 0.000 1.057 176 I HN 0.253 nan 8.210 nan 0.000 0.413 177 S N 0.345 115.957 115.700 -0.147 0.000 2.399 177 S HA -0.225 4.246 4.470 0.003 0.000 0.231 177 S C 1.967 176.444 174.600 -0.206 0.000 1.022 177 S CA 0.946 59.036 58.200 -0.182 0.000 0.983 177 S CB -0.272 62.813 63.200 -0.192 0.000 0.803 177 S HN 0.390 nan 8.310 nan 0.000 0.480 178 Q N 1.269 120.903 119.800 -0.277 0.000 2.187 178 Q HA 0.128 4.470 4.340 0.003 0.000 0.199 178 Q C 2.136 178.072 176.000 -0.108 0.000 0.957 178 Q CA 1.485 57.155 55.803 -0.221 0.000 0.857 178 Q CB -0.508 28.066 28.738 -0.272 0.000 0.929 178 Q HN 0.671 nan 8.270 nan 0.000 0.453 179 K N 1.005 121.354 120.400 -0.084 0.000 2.057 179 K HA -0.035 4.286 4.320 0.003 0.000 0.206 179 K C 1.756 178.333 176.600 -0.039 0.000 1.050 179 K CA 1.114 57.370 56.287 -0.051 0.000 0.935 179 K CB -0.303 32.171 32.500 -0.043 0.000 0.715 179 K HN 0.163 nan 8.250 nan 0.000 0.439 180 L N 0.589 121.777 121.223 -0.058 0.000 2.558 180 L HA 0.082 4.424 4.340 0.003 0.000 0.225 180 L C -0.155 176.705 176.870 -0.017 0.000 1.128 180 L CA 0.021 54.841 54.840 -0.034 0.000 0.868 180 L CB -0.412 41.581 42.059 -0.110 0.000 1.006 180 L HN 0.320 nan 8.230 nan 0.000 0.454 181 N N 0.711 119.387 118.700 -0.039 0.000 2.738 181 N HA -0.136 4.605 4.740 0.003 0.000 0.249 181 N C -0.451 175.048 175.510 -0.018 0.000 1.047 181 N CA 1.013 54.048 53.050 -0.026 0.000 0.707 181 N CB -1.360 37.125 38.487 -0.002 0.000 0.937 181 N HN 0.318 nan 8.380 nan 0.000 0.545 182 V N -3.992 115.896 119.914 -0.042 0.000 3.074 182 V HA 0.561 4.683 4.120 0.003 0.000 0.314 182 V C 1.027 177.100 176.094 -0.036 0.000 1.117 182 V CA -1.266 61.016 62.300 -0.029 0.000 1.014 182 V CB 2.131 33.932 31.823 -0.036 0.000 1.057 182 V HN 0.273 nan 8.190 nan 0.000 0.438 183 C N 4.167 123.460 119.300 -0.012 0.000 2.590 183 C HA 0.286 4.747 4.460 0.003 0.000 0.411 183 C C -0.390 174.598 174.990 -0.004 0.000 1.420 183 C CA -0.049 58.970 59.018 0.002 0.000 1.643 183 C CB 0.213 27.962 27.740 0.013 0.000 2.528 183 C HN 0.916 nan 8.230 nan 0.000 0.606 184 P HA -0.156 nan 4.420 nan 0.000 0.216 184 P C 1.693 179.010 177.300 0.028 0.000 1.154 184 P CA 1.410 64.531 63.100 0.035 0.000 0.865 184 P CB -0.036 31.771 31.700 0.177 0.000 0.789 185 R N -0.026 120.493 120.500 0.031 0.000 2.152 185 R HA -0.118 4.223 4.340 0.003 0.000 0.232 185 R C 1.446 177.753 176.300 0.012 0.000 1.117 185 R CA 1.465 57.578 56.100 0.021 0.000 0.981 185 R CB -1.269 29.043 30.300 0.021 0.000 0.870 185 R HN 0.096 nan 8.270 nan 0.000 0.451 186 D N -0.691 119.711 120.400 0.005 0.000 2.348 186 D HA -0.020 4.621 4.640 0.003 0.000 0.216 186 D C -0.264 176.026 176.300 -0.017 0.000 0.970 186 D CA 0.472 54.471 54.000 -0.000 0.000 0.889 186 D CB 0.221 41.020 40.800 -0.002 0.000 0.912 186 D HN -0.001 nan 8.370 nan 0.000 0.524 187 V N 1.592 121.491 119.914 -0.025 0.000 2.465 187 V HA 0.224 4.346 4.120 0.003 0.000 0.279 187 V C 0.379 176.476 176.094 0.004 0.000 1.045 187 V CA -0.687 61.594 62.300 -0.030 0.000 0.938 187 V CB 1.566 33.362 31.823 -0.046 0.000 0.986 187 V HN -0.016 nan 8.190 nan 0.000 0.467 188 N N 2.427 121.145 118.700 0.029 0.000 2.272 188 N HA 0.868 5.609 4.740 0.003 0.000 0.305 188 N C -0.846 174.724 175.510 0.100 0.000 1.103 188 N CA -0.127 52.956 53.050 0.054 0.000 0.791 188 N CB 2.289 40.826 38.487 0.084 0.000 1.356 188 N HN 0.917 nan 8.380 nan 0.000 0.486 189 A N 1.335 124.203 122.820 0.079 0.000 2.608 189 A HA 0.580 4.901 4.320 0.003 0.000 0.292 189 A C -1.923 175.670 177.584 0.015 0.000 1.066 189 A CA -0.532 51.589 52.037 0.140 0.000 0.676 189 A CB 0.910 19.960 19.000 0.083 0.000 1.277 189 A HN 0.787 nan 8.150 nan 0.000 0.413 190 H N -0.329 118.758 119.070 0.029 0.000 2.609 190 H HA 0.706 5.263 4.556 0.002 0.000 0.344 190 H C -1.013 174.286 175.328 -0.048 0.000 1.040 190 H CA -0.179 55.854 56.048 -0.026 0.000 1.216 190 H CB 1.431 31.131 29.762 -0.102 0.000 1.529 190 H HN 0.527 nan 8.280 nan 0.000 0.519 191 I N 4.185 124.753 120.570 -0.003 0.000 2.447 191 I HA 0.411 4.583 4.170 0.003 0.000 0.287 191 I C -0.377 175.723 176.117 -0.029 0.000 1.023 191 I CA -0.978 60.307 61.300 -0.026 0.000 1.083 191 I CB 1.455 39.434 38.000 -0.035 0.000 1.245 191 I HN 0.375 nan 8.210 nan 0.000 0.434 192 V N 2.246 122.133 119.914 -0.046 0.000 3.145 192 V HA 1.007 5.129 4.120 0.003 0.000 0.311 192 V C 0.595 176.532 176.094 -0.263 0.000 1.238 192 V CA 0.348 62.608 62.300 -0.067 0.000 1.066 192 V CB 1.107 32.953 31.823 0.039 0.000 1.144 192 V HN 0.964 nan 8.190 nan 0.000 0.465 193 G N 0.119 108.594 108.800 -0.542 0.000 5.045 193 G HA2 0.194 4.156 3.960 0.003 0.000 0.229 193 G HA3 0.194 4.156 3.960 0.003 0.000 0.229 193 G C 0.426 174.985 174.900 -0.569 0.000 1.440 193 G CA 0.596 45.015 45.100 -1.136 0.000 0.936 193 G HN 2.610 nan 8.290 nan 0.000 0.690 194 A N -1.132 121.494 122.820 -0.323 0.000 2.606 194 A HA 0.692 5.013 4.320 0.003 0.000 0.293 194 A C -0.657 176.905 177.584 -0.036 0.000 1.082 194 A CA 0.576 52.519 52.037 -0.156 0.000 0.685 194 A CB 1.122 20.026 19.000 -0.160 0.000 1.284 194 A HN 1.588 nan 8.150 nan 0.000 0.408 195 H N 0.023 119.035 119.070 -0.096 0.000 2.603 195 H HA 0.581 5.139 4.556 0.004 0.000 0.370 195 H C 0.955 176.245 175.328 -0.062 0.000 1.225 195 H CA 1.406 57.413 56.048 -0.067 0.000 1.410 195 H CB 0.958 30.692 29.762 -0.048 0.000 1.495 195 H HN 2.178 nan 8.280 nan 0.000 0.602 196 G N 2.182 110.723 108.800 -0.431 0.000 2.660 196 G HA2 -0.290 3.672 3.960 0.003 0.000 0.215 196 G HA3 -0.290 3.672 3.960 0.003 0.000 0.215 196 G C 0.556 175.360 174.900 -0.161 0.000 1.345 196 G CA 0.064 44.989 45.100 -0.292 0.000 0.877 196 G HN 0.670 nan 8.290 nan 0.000 0.549 197 N N 0.301 118.932 118.700 -0.115 0.000 2.459 197 N HA -0.012 4.730 4.740 0.003 0.000 0.181 197 N C 1.757 177.228 175.510 -0.065 0.000 1.046 197 N CA 1.079 54.084 53.050 -0.076 0.000 0.904 197 N CB -0.013 38.440 38.487 -0.056 0.000 0.964 197 N HN 0.446 nan 8.380 nan 0.000 0.444 198 K N 0.923 121.276 120.400 -0.079 0.000 2.437 198 K HA 0.129 4.450 4.320 0.003 0.000 0.198 198 K C 0.601 177.137 176.600 -0.106 0.000 1.024 198 K CA -0.181 56.055 56.287 -0.084 0.000 1.148 198 K CB -0.323 32.120 32.500 -0.094 0.000 0.860 198 K HN 0.429 nan 8.250 nan 0.000 0.515 199 M N -0.331 119.211 119.600 -0.096 0.000 2.245 199 M HA 0.038 4.519 4.480 0.003 0.000 0.335 199 M C -0.139 176.102 176.300 -0.098 0.000 1.155 199 M CA 0.393 55.635 55.300 -0.097 0.000 1.055 199 M CB 0.227 32.793 32.600 -0.056 0.000 1.670 199 M HN -0.341 nan 8.290 nan 0.000 0.447 200 V N 5.299 125.143 119.914 -0.116 0.000 2.318 200 V HA 0.312 4.433 4.120 0.003 0.000 0.271 200 V C -0.176 175.864 176.094 -0.091 0.000 1.030 200 V CA -0.615 61.631 62.300 -0.091 0.000 0.844 200 V CB 0.672 32.451 31.823 -0.073 0.000 1.015 200 V HN 0.705 nan 8.190 nan 0.000 0.460 201 L N 6.425 127.564 121.223 -0.141 0.000 2.265 201 L HA 0.442 4.783 4.340 0.003 0.000 0.288 201 L C -0.076 176.650 176.870 -0.239 0.000 1.058 201 L CA 0.291 54.985 54.840 -0.244 0.000 0.809 201 L CB 1.137 42.912 42.059 -0.473 0.000 1.179 201 L HN 0.491 nan 8.230 nan 0.000 0.429 202 L N 4.704 125.857 121.223 -0.115 0.000 2.321 202 L HA 0.314 4.656 4.340 0.003 0.000 0.272 202 L C 1.439 178.341 176.870 0.053 0.000 1.050 202 L CA -0.371 54.489 54.840 0.033 0.000 0.893 202 L CB 0.765 42.937 42.059 0.189 0.000 1.272 202 L HN 0.668 nan 8.230 nan 0.000 0.435 203 K N 2.283 122.672 120.400 -0.019 0.000 2.113 203 K HA -0.210 4.111 4.320 0.003 0.000 0.208 203 K C 2.005 178.682 176.600 0.130 0.000 1.047 203 K CA 1.581 57.939 56.287 0.119 0.000 0.928 203 K CB 0.117 32.756 32.500 0.232 0.000 0.716 203 K HN 0.456 nan 8.250 nan 0.000 0.446 204 R N -0.731 119.816 120.500 0.079 0.000 2.193 204 R HA -0.128 4.214 4.340 0.003 0.000 0.229 204 R C 0.612 176.808 176.300 -0.175 0.000 1.110 204 R CA 1.318 57.382 56.100 -0.060 0.000 0.988 204 R CB 0.017 30.233 30.300 -0.139 0.000 0.871 204 R HN 0.286 nan 8.270 nan 0.000 0.458 205 Y N -0.275 120.042 120.300 0.027 0.000 2.708 205 Y HA 0.300 4.851 4.550 0.002 0.000 0.287 205 Y C -0.245 175.712 175.900 0.095 0.000 1.145 205 Y CA -0.457 57.651 58.100 0.013 0.000 1.249 205 Y CB 0.448 38.862 38.460 -0.075 0.000 1.152 205 Y HN -0.085 nan 8.280 nan 0.000 0.532 206 I N 1.081 121.763 120.570 0.188 0.000 2.385 206 I HA 0.327 4.499 4.170 0.003 0.000 0.294 206 I C 0.211 176.392 176.117 0.107 0.000 0.988 206 I CA -0.386 61.010 61.300 0.160 0.000 1.265 206 I CB 1.369 39.464 38.000 0.158 0.000 1.388 206 I HN 0.077 nan 8.210 nan 0.000 0.480 207 T N 1.755 116.360 114.554 0.086 0.000 2.906 207 T HA 0.617 4.969 4.350 0.003 0.000 0.295 207 T C 0.016 174.705 174.700 -0.018 0.000 1.075 207 T CA -0.626 61.506 62.100 0.053 0.000 1.005 207 T CB 2.337 71.254 68.868 0.081 0.000 1.136 207 T HN 0.219 nan 8.240 nan 0.000 0.498 208 V N -0.192 119.688 119.914 -0.056 0.000 3.368 208 V HA 0.243 4.365 4.120 0.003 0.000 0.255 208 V C -1.574 174.516 176.094 -0.008 0.000 1.466 208 V CA -0.367 61.836 62.300 -0.162 0.000 1.095 208 V CB -0.683 30.765 31.823 -0.625 0.000 0.899 208 V HN 0.675 nan 8.190 nan 0.000 0.440 209 P HA -0.010 nan 4.420 nan 0.000 0.323 209 P C 0.823 178.244 177.300 0.202 0.000 1.374 209 P CA 0.396 63.568 63.100 0.120 0.000 0.798 209 P CB 0.059 31.802 31.700 0.071 0.000 1.763 210 Q N -0.975 118.914 119.800 0.149 0.000 1.893 210 Q HA -0.375 3.966 4.340 0.003 0.000 0.151 210 Q C 1.512 177.579 176.000 0.111 0.000 0.944 210 Q CA 2.672 58.542 55.803 0.111 0.000 1.543 210 Q CB -1.807 26.970 28.738 0.064 0.000 1.713 210 Q HN 0.586 nan 8.270 nan 0.000 0.781 211 E N -1.486 118.793 120.200 0.132 0.000 2.110 211 E HA -0.140 4.212 4.350 0.003 0.000 0.193 211 E C 1.509 178.078 176.600 -0.051 0.000 0.988 211 E CA 1.304 57.713 56.400 0.016 0.000 0.804 211 E CB -0.246 29.428 29.700 -0.044 0.000 0.745 211 E HN 0.518 nan 8.360 nan 0.000 0.458 212 F N 0.645 120.601 119.950 0.009 0.000 2.325 212 F HA -0.055 4.473 4.527 0.003 0.000 0.299 212 F C 2.110 177.911 175.800 0.002 0.000 1.090 212 F CA 0.660 58.664 58.000 0.006 0.000 1.392 212 F CB -0.173 38.833 39.000 0.009 0.000 1.053 212 F HN -0.027 nan 8.300 nan 0.000 0.521 213 I N -0.153 120.523 120.570 0.176 0.000 2.233 213 I HA -0.273 3.898 4.170 0.003 0.000 0.243 213 I C 1.987 178.131 176.117 0.044 0.000 1.093 213 I CA 0.933 62.287 61.300 0.091 0.000 1.380 213 I CB -0.513 37.531 38.000 0.075 0.000 1.067 213 I HN 0.061 nan 8.210 nan 0.000 0.413 214 N N 1.226 119.943 118.700 0.028 0.000 2.149 214 N HA -0.182 4.559 4.740 0.003 0.000 0.188 214 N C 1.392 176.891 175.510 -0.017 0.000 1.019 214 N CA 1.238 54.288 53.050 -0.000 0.000 0.857 214 N CB -0.593 37.887 38.487 -0.012 0.000 0.997 214 N HN 0.349 nan 8.380 nan 0.000 0.426 215 N N 1.036 119.715 118.700 -0.035 0.000 2.461 215 N HA -0.017 4.725 4.740 0.003 0.000 0.188 215 N C -0.203 175.295 175.510 -0.019 0.000 1.134 215 N CA 0.335 53.354 53.050 -0.052 0.000 0.878 215 N CB 0.260 38.675 38.487 -0.120 0.000 0.972 215 N HN 0.106 nan 8.380 nan 0.000 0.456 219 I N 0.750 121.374 120.570 0.091 0.000 2.752 219 I HA 0.452 4.624 4.170 0.003 0.000 0.295 219 I C -0.498 175.634 176.117 0.025 0.000 1.219 219 I CA -0.242 61.084 61.300 0.044 0.000 1.030 219 I CB 2.295 40.316 38.000 0.035 0.000 1.259 219 I HN 0.099 nan 8.210 nan 0.000 0.423 220 S N 4.040 119.735 115.700 -0.008 0.000 2.654 220 S HA 0.352 4.824 4.470 0.003 0.000 0.283 220 S C 0.527 175.102 174.600 -0.042 0.000 1.180 220 S CA -0.613 57.578 58.200 -0.016 0.000 1.021 220 S CB 1.673 64.860 63.200 -0.022 0.000 1.018 220 S HN 0.677 nan 8.310 nan 0.000 0.532 221 D N 1.591 121.972 120.400 -0.032 0.000 2.133 221 D HA -0.130 4.512 4.640 0.003 0.000 0.195 221 D C 2.140 178.385 176.300 -0.092 0.000 0.997 221 D CA 1.846 55.815 54.000 -0.051 0.000 0.840 221 D CB -0.561 40.230 40.800 -0.014 0.000 0.947 221 D HN 0.738 nan 8.370 nan 0.000 0.452 222 A N 1.111 123.890 122.820 -0.068 0.000 1.930 222 A HA -0.131 4.190 4.320 0.003 0.000 0.217 222 A C 1.353 178.871 177.584 -0.110 0.000 1.175 222 A CA 0.791 52.782 52.037 -0.076 0.000 0.627 222 A CB -0.284 18.687 19.000 -0.048 0.000 0.815 222 A HN 0.192 nan 8.150 nan 0.000 0.443 226 E N 1.282 121.164 120.200 -0.531 0.000 2.077 226 E HA -0.187 4.165 4.350 0.003 0.000 0.193 226 E C 2.007 178.497 176.600 -0.185 0.000 0.989 226 E CA 1.506 57.711 56.400 -0.325 0.000 0.800 226 E CB 0.128 29.766 29.700 -0.104 0.000 0.746 226 E HN 0.503 nan 8.360 nan 0.000 0.452 227 A N 0.935 123.655 122.820 -0.167 0.000 1.877 227 A HA -0.176 4.146 4.320 0.003 0.000 0.216 227 A C 2.121 179.651 177.584 -0.091 0.000 1.186 227 A CA 1.151 53.126 52.037 -0.103 0.000 0.620 227 A CB -0.596 18.342 19.000 -0.103 0.000 0.822 227 A HN 0.253 nan 8.150 nan 0.000 0.443 228 I N -1.247 119.242 120.570 -0.136 0.000 2.208 228 I HA -0.288 3.883 4.170 0.003 0.000 0.245 228 I C 2.339 178.562 176.117 0.178 0.000 1.097 228 I CA 1.446 62.730 61.300 -0.025 0.000 1.363 228 I CB -0.405 37.582 38.000 -0.022 0.000 1.051 228 I HN 0.406 nan 8.210 nan 0.000 0.413 229 F N 0.608 120.593 119.950 0.058 0.000 2.134 229 F HA -0.274 4.254 4.527 0.001 0.000 0.299 229 F C 2.340 178.170 175.800 0.050 0.000 1.097 229 F CA 1.088 59.126 58.000 0.063 0.000 1.264 229 F CB -0.396 38.633 39.000 0.049 0.000 1.001 229 F HN 0.110 nan 8.300 nan 0.000 0.479 230 D N 0.229 120.753 120.400 0.207 0.000 2.117 230 D HA -0.182 4.459 4.640 0.003 0.000 0.197 230 D C 2.245 178.598 176.300 0.087 0.000 0.987 230 D CA 1.022 55.090 54.000 0.114 0.000 0.829 230 D CB -0.089 40.744 40.800 0.055 0.000 0.961 230 D HN -0.019 nan 8.370 nan 0.000 0.460 231 R N -0.627 119.913 120.500 0.067 0.000 2.092 231 R HA -0.097 4.244 4.340 0.003 0.000 0.231 231 R C 1.864 178.263 176.300 0.165 0.000 1.119 231 R CA 1.575 57.694 56.100 0.031 0.000 0.970 231 R CB -0.221 29.992 30.300 -0.146 0.000 0.864 231 R HN 0.153 nan 8.270 nan 0.000 0.440 232 T N 0.282 114.991 114.554 0.258 0.000 2.674 232 T HA -0.108 4.243 4.350 0.003 0.000 0.265 232 T C 1.806 176.597 174.700 0.151 0.000 1.039 232 T CA 1.551 63.817 62.100 0.276 0.000 1.150 232 T CB -0.165 68.866 68.868 0.271 0.000 0.864 232 T HN 0.033 nan 8.240 nan 0.000 0.427 233 V N 2.517 122.497 119.914 0.111 0.000 2.332 233 V HA -0.124 3.998 4.120 0.003 0.000 0.248 233 V C 1.829 177.942 176.094 0.031 0.000 1.055 233 V CA 1.406 63.735 62.300 0.049 0.000 1.038 233 V CB -0.460 31.385 31.823 0.038 0.000 0.651 233 V HN 0.503 nan 8.190 nan 0.000 0.450 234 N N -0.693 118.035 118.700 0.046 0.000 2.276 234 N HA 0.030 4.771 4.740 0.003 0.000 0.212 234 N C 1.498 177.030 175.510 0.038 0.000 1.127 234 N CA 0.364 53.430 53.050 0.026 0.000 0.834 234 N CB 0.653 39.150 38.487 0.017 0.000 1.014 234 N HN 0.397 nan 8.380 nan 0.000 0.491 235 T N 0.813 115.410 114.554 0.072 0.000 2.708 235 T HA -0.101 4.250 4.350 0.003 0.000 0.266 235 T C 2.045 176.773 174.700 0.048 0.000 1.037 235 T CA 1.425 63.582 62.100 0.095 0.000 1.146 235 T CB 0.009 68.969 68.868 0.153 0.000 0.865 235 T HN 0.350 nan 8.240 nan 0.000 0.435 236 A N 1.176 124.011 122.820 0.026 0.000 1.902 236 A HA -0.036 4.286 4.320 0.003 0.000 0.217 236 A C 2.224 179.811 177.584 0.006 0.000 1.181 236 A CA 1.302 53.346 52.037 0.013 0.000 0.623 236 A CB -0.828 18.171 19.000 -0.002 0.000 0.818 236 A HN 0.404 nan 8.150 nan 0.000 0.443 237 L N 0.171 121.393 121.223 -0.001 0.000 2.017 237 L HA -0.168 4.173 4.340 0.003 0.000 0.208 237 L C 2.323 179.185 176.870 -0.012 0.000 1.073 237 L CA 2.695 57.531 54.840 -0.008 0.000 0.745 237 L CB -0.698 41.354 42.059 -0.011 0.000 0.894 237 L HN 0.632 nan 8.230 nan 0.000 0.432 238 E N -0.499 119.697 120.200 -0.005 0.000 2.085 238 E HA -0.253 4.098 4.350 0.003 0.000 0.194 238 E C 2.243 178.831 176.600 -0.021 0.000 0.994 238 E CA 1.815 58.207 56.400 -0.015 0.000 0.801 238 E CB -0.230 29.470 29.700 -0.001 0.000 0.743 238 E HN 0.629 nan 8.360 nan 0.000 0.453 239 I N 0.266 120.832 120.570 -0.006 0.000 2.252 239 I HA -0.242 3.929 4.170 0.003 0.000 0.245 239 I C 2.374 178.480 176.117 -0.017 0.000 1.102 239 I CA 0.617 61.910 61.300 -0.012 0.000 1.385 239 I CB -0.093 37.903 38.000 -0.008 0.000 1.064 239 I HN 0.061 nan 8.210 nan 0.000 0.414 240 V N 1.169 121.078 119.914 -0.008 0.000 2.407 240 V HA -0.267 3.854 4.120 0.003 0.000 0.248 240 V C 1.976 178.042 176.094 -0.047 0.000 1.055 240 V CA 1.855 64.156 62.300 0.001 0.000 1.049 240 V CB -0.793 31.038 31.823 0.013 0.000 0.662 240 V HN 0.459 nan 8.190 nan 0.000 0.455 241 N N -0.047 118.603 118.700 -0.083 0.000 2.459 241 N HA 0.008 4.750 4.740 0.003 0.000 0.181 241 N C 1.353 176.680 175.510 -0.307 0.000 1.046 241 N CA 0.802 53.753 53.050 -0.165 0.000 0.904 241 N CB -0.215 38.208 38.487 -0.106 0.000 0.964 241 N HN 0.416 nan 8.380 nan 0.000 0.444 242 L N 0.212 121.313 121.223 -0.203 0.000 2.612 242 L HA 0.089 4.430 4.340 0.003 0.000 0.230 242 L C -0.179 176.615 176.870 -0.126 0.000 1.140 242 L CA 0.077 54.805 54.840 -0.188 0.000 0.896 242 L CB -0.469 41.548 42.059 -0.070 0.000 1.065 242 L HN 0.233 nan 8.230 nan 0.000 0.447 243 H N -1.573 117.504 119.070 0.012 0.000 2.886 243 H HA -0.125 4.432 4.556 0.003 0.000 0.294 243 H C 0.297 175.638 175.328 0.021 0.000 1.246 243 H CA 0.571 56.629 56.048 0.016 0.000 1.142 243 H CB -1.615 28.156 29.762 0.014 0.000 1.358 243 H HN 0.508 nan 8.280 nan 0.000 0.406 244 A N 0.075 122.953 122.820 0.096 0.000 2.443 244 A HA 0.880 5.201 4.320 0.003 0.000 0.278 244 A C 0.030 177.658 177.584 0.074 0.000 1.252 244 A CA 0.097 52.178 52.037 0.074 0.000 0.816 244 A CB 1.860 20.871 19.000 0.018 0.000 1.369 244 A HN 0.569 nan 8.150 nan 0.000 0.446 245 S N -0.555 115.197 115.700 0.085 0.000 2.546 245 S HA 0.736 5.207 4.470 0.003 0.000 0.274 245 S C -3.308 171.317 174.600 0.042 0.000 1.121 245 S CA -1.406 56.857 58.200 0.106 0.000 0.887 245 S CB 1.432 64.742 63.200 0.184 0.000 1.094 245 S HN 0.401 nan 8.310 nan 0.000 0.474 246 P HA 0.326 nan 4.420 nan 0.000 0.280 246 P C -0.602 176.745 177.300 0.079 0.000 1.300 246 P CA -0.244 62.839 63.100 -0.028 0.000 0.785 246 P CB -0.398 31.310 31.700 0.013 0.000 0.874 247 Y N 0.261 120.561 120.300 -0.000 0.000 2.449 247 Y HA 0.188 4.739 4.550 0.002 0.000 0.278 247 Y C 1.214 177.107 175.900 -0.012 0.000 1.066 247 Y CA -0.313 57.785 58.100 -0.005 0.000 1.166 247 Y CB -0.610 37.847 38.460 -0.006 0.000 1.346 247 Y HN -0.064 nan 8.280 nan 0.000 0.562 248 V N 1.611 121.408 119.914 -0.196 0.000 2.283 248 V HA -0.179 3.942 4.120 0.003 0.000 0.243 248 V C 2.761 178.825 176.094 -0.051 0.000 1.039 248 V CA 2.345 64.592 62.300 -0.087 0.000 1.016 248 V CB -1.070 30.646 31.823 -0.179 0.000 0.650 248 V HN 0.556 nan 8.190 nan 0.000 0.449 249 A N 0.481 123.251 122.820 -0.084 0.000 1.898 249 A HA -0.077 4.244 4.320 0.003 0.000 0.216 249 A C 0.570 178.137 177.584 -0.028 0.000 1.181 249 A CA 1.827 53.825 52.037 -0.066 0.000 0.620 249 A CB -1.876 17.072 19.000 -0.087 0.000 0.819 249 A HN 0.520 nan 8.150 nan 0.000 0.442 250 P HA -0.205 nan 4.420 nan 0.000 0.215 250 P C 1.793 179.102 177.300 0.015 0.000 1.157 250 P CA 2.194 65.302 63.100 0.014 0.000 0.874 250 P CB -0.120 31.610 31.700 0.050 0.000 0.790 251 A N -0.193 122.649 122.820 0.036 0.000 1.877 251 A HA -0.137 4.185 4.320 0.003 0.000 0.216 251 A C 2.346 179.941 177.584 0.018 0.000 1.186 251 A CA 2.278 54.337 52.037 0.037 0.000 0.620 251 A CB -1.655 17.384 19.000 0.064 0.000 0.822 251 A HN 0.197 nan 8.150 nan 0.000 0.443 252 A N -0.236 122.587 122.820 0.005 0.000 1.933 252 A HA 0.162 4.484 4.320 0.003 0.000 0.218 252 A C 2.496 180.077 177.584 -0.005 0.000 1.175 252 A CA 2.105 54.140 52.037 -0.003 0.000 0.628 252 A CB -0.989 17.999 19.000 -0.020 0.000 0.814 252 A HN 1.060 nan 8.150 nan 0.000 0.444 253 A N -0.007 122.805 122.820 -0.014 0.000 1.902 253 A HA -0.090 4.232 4.320 0.003 0.000 0.217 253 A C 2.099 179.680 177.584 -0.005 0.000 1.181 253 A CA 1.572 53.598 52.037 -0.019 0.000 0.623 253 A CB -0.624 18.354 19.000 -0.036 0.000 0.818 253 A HN 0.490 nan 8.150 nan 0.000 0.443 254 I N 0.036 120.606 120.570 -0.001 0.000 2.179 254 I HA -0.233 3.939 4.170 0.003 0.000 0.242 254 I C 2.055 178.192 176.117 0.033 0.000 1.088 254 I CA 0.895 62.202 61.300 0.012 0.000 1.357 254 I CB -0.252 37.754 38.000 0.009 0.000 1.051 254 I HN 0.233 nan 8.210 nan 0.000 0.409 255 I N 0.575 121.162 120.570 0.029 0.000 2.361 255 I HA -0.256 3.916 4.170 0.003 0.000 0.251 255 I C 2.503 178.643 176.117 0.039 0.000 1.133 255 I CA 1.464 62.787 61.300 0.037 0.000 1.413 255 I CB -1.276 36.742 38.000 0.029 0.000 1.073 255 I HN 0.408 nan 8.210 nan 0.000 0.424 256 E N 0.813 121.030 120.200 0.027 0.000 2.077 256 E HA -0.223 4.129 4.350 0.003 0.000 0.193 256 E C 2.340 178.964 176.600 0.040 0.000 0.989 256 E CA 1.210 57.625 56.400 0.025 0.000 0.800 256 E CB 0.038 29.745 29.700 0.010 0.000 0.746 256 E HN 0.372 nan 8.360 nan 0.000 0.452 257 M N 0.292 119.923 119.600 0.052 0.000 2.067 257 M HA -0.123 4.358 4.480 0.003 0.000 0.260 257 M C 2.462 178.839 176.300 0.128 0.000 1.069 257 M CA 1.718 57.070 55.300 0.088 0.000 1.117 257 M CB -0.189 32.469 32.600 0.098 0.000 1.334 257 M HN 0.200 nan 8.290 nan 0.000 0.407 258 A N -0.100 122.799 122.820 0.131 0.000 1.902 258 A HA -0.232 4.090 4.320 0.003 0.000 0.217 258 A C 2.039 179.708 177.584 0.141 0.000 1.181 258 A CA 2.051 54.187 52.037 0.166 0.000 0.623 258 A CB -0.869 18.210 19.000 0.132 0.000 0.818 258 A HN 0.598 nan 8.150 nan 0.000 0.443 259 E N -0.483 119.769 120.200 0.085 0.000 2.110 259 E HA -0.165 4.186 4.350 0.003 0.000 0.193 259 E C 2.162 178.780 176.600 0.029 0.000 0.988 259 E CA 1.203 57.634 56.400 0.052 0.000 0.804 259 E CB -0.181 29.540 29.700 0.034 0.000 0.745 259 E HN 0.532 nan 8.360 nan 0.000 0.458 260 S N -0.763 114.958 115.700 0.034 0.000 2.370 260 S HA -0.213 4.258 4.470 0.003 0.000 0.226 260 S C 1.769 176.351 174.600 -0.029 0.000 1.033 260 S CA 1.363 59.566 58.200 0.005 0.000 1.011 260 S CB -0.469 62.741 63.200 0.017 0.000 0.852 260 S HN 0.544 nan 8.310 nan 0.000 0.457 261 Y N 1.756 121.961 120.300 -0.159 0.000 2.089 261 Y HA -0.022 4.530 4.550 0.003 0.000 0.282 261 Y C 1.963 177.754 175.900 -0.182 0.000 1.139 261 Y CA 1.775 59.700 58.100 -0.292 0.000 1.123 261 Y CB -0.585 37.538 38.460 -0.562 0.000 0.980 261 Y HN 0.220 nan 8.280 nan 0.000 0.493 262 L N 0.177 121.330 121.223 -0.117 0.000 2.083 262 L HA -0.214 4.127 4.340 0.003 0.000 0.209 262 L C 1.946 178.714 176.870 -0.170 0.000 1.083 262 L CA 1.704 56.454 54.840 -0.151 0.000 0.752 262 L CB -0.397 41.678 42.059 0.028 0.000 0.899 262 L HN 0.184 nan 8.230 nan 0.000 0.433 263 K N -0.773 119.556 120.400 -0.118 0.000 2.387 263 K HA 0.005 4.327 4.320 0.003 0.000 0.198 263 K C -0.088 176.446 176.600 -0.110 0.000 1.022 263 K CA 0.003 56.235 56.287 -0.092 0.000 1.128 263 K CB 0.251 32.722 32.500 -0.047 0.000 0.853 263 K HN 0.020 nan 8.250 nan 0.000 0.523 264 D N 1.167 121.469 120.400 -0.164 0.000 2.689 264 D HA -0.187 4.455 4.640 0.003 0.000 0.237 264 D C 0.345 176.593 176.300 -0.087 0.000 1.148 264 D CA 0.310 54.221 54.000 -0.149 0.000 0.656 264 D CB -1.157 39.557 40.800 -0.143 0.000 1.050 264 D HN 0.234 nan 8.370 nan 0.000 0.426 265 L N 0.403 121.586 121.223 -0.067 0.000 2.240 265 L HA 0.006 4.347 4.340 0.003 0.000 0.211 265 L C 1.602 178.455 176.870 -0.028 0.000 1.106 265 L CA 1.009 55.827 54.840 -0.038 0.000 0.793 265 L CB -0.261 41.784 42.059 -0.023 0.000 0.927 265 L HN 0.242 nan 8.230 nan 0.000 0.446 266 K N 0.249 120.630 120.400 -0.032 0.000 3.117 266 K HA -0.180 4.141 4.320 0.003 0.000 0.269 266 K C -0.226 176.373 176.600 -0.002 0.000 1.098 266 K CA 0.534 56.810 56.287 -0.017 0.000 0.785 266 K CB -1.571 30.918 32.500 -0.018 0.000 1.242 266 K HN 0.328 nan 8.250 nan 0.000 0.491 267 K N 0.875 121.276 120.400 0.001 0.000 2.382 267 K HA 0.160 4.481 4.320 0.003 0.000 0.275 267 K C 0.405 177.016 176.600 0.018 0.000 1.009 267 K CA -0.232 56.061 56.287 0.010 0.000 0.970 267 K CB 0.929 33.434 32.500 0.009 0.000 0.934 267 K HN -0.068 nan 8.250 nan 0.000 0.479 268 V N 5.585 125.512 119.914 0.023 0.000 2.389 268 V HA 0.209 4.331 4.120 0.003 0.000 0.264 268 V C -0.031 176.070 176.094 0.012 0.000 1.049 268 V CA -0.210 62.109 62.300 0.031 0.000 0.932 268 V CB -0.168 31.686 31.823 0.051 0.000 1.011 268 V HN 0.517 nan 8.190 nan 0.000 0.475 269 L N 5.936 127.166 121.223 0.012 0.000 2.431 269 L HA 0.594 4.936 4.340 0.003 0.000 0.266 269 L C -0.562 176.303 176.870 -0.008 0.000 0.978 269 L CA -0.598 54.237 54.840 -0.008 0.000 0.822 269 L CB 2.629 44.694 42.059 0.010 0.000 1.310 269 L HN 0.432 nan 8.230 nan 0.000 0.409 270 I N 2.199 122.742 120.570 -0.045 0.000 2.337 270 I HA 0.318 4.490 4.170 0.003 0.000 0.291 270 I C -0.456 175.649 176.117 -0.020 0.000 1.046 270 I CA -0.014 61.267 61.300 -0.032 0.000 1.324 270 I CB 0.603 38.556 38.000 -0.078 0.000 1.409 270 I HN 0.542 nan 8.210 nan 0.000 0.494 271 C N 3.298 122.604 119.300 0.010 0.000 3.171 271 C HA 0.389 4.850 4.460 0.003 0.000 0.308 271 C C 0.333 175.343 174.990 0.033 0.000 1.334 271 C CA -0.828 58.197 59.018 0.011 0.000 1.473 271 C CB 1.958 29.721 27.740 0.037 0.000 1.866 271 C HN 0.703 nan 8.230 nan 0.000 0.465 272 S N 0.979 116.704 115.700 0.043 0.000 2.481 272 S HA 0.577 5.049 4.470 0.003 0.000 0.276 272 S C -0.261 174.456 174.600 0.195 0.000 1.247 272 S CA 0.346 58.612 58.200 0.111 0.000 1.053 272 S CB 0.109 63.378 63.200 0.115 0.000 0.925 272 S HN 0.864 nan 8.310 nan 0.000 0.491 273 T N 4.089 118.692 114.554 0.081 0.000 2.868 273 T HA 0.426 4.777 4.350 0.003 0.000 0.306 273 T C -1.250 172.971 174.700 -0.798 0.000 1.224 273 T CA -0.728 61.242 62.100 -0.216 0.000 1.012 273 T CB 0.892 69.697 68.868 -0.106 0.000 1.221 273 T HN 0.560 nan 8.240 nan 0.000 0.499 274 L N 4.181 124.582 121.223 -1.370 0.000 2.477 274 L HA 0.466 4.807 4.340 0.003 0.000 0.272 274 L C -0.770 175.823 176.870 -0.461 0.000 1.157 274 L CA 0.303 54.378 54.840 -1.274 0.000 0.889 274 L CB -0.320 41.160 42.059 -0.965 0.000 1.158 274 L HN 0.537 nan 8.230 nan 0.000 0.473 275 L N 6.063 127.136 121.223 -0.250 0.000 2.305 275 L HA 0.346 4.687 4.340 0.003 0.000 0.281 275 L C 0.432 177.288 176.870 -0.024 0.000 1.085 275 L CA -0.101 54.714 54.840 -0.043 0.000 0.813 275 L CB 0.639 42.770 42.059 0.120 0.000 1.157 275 L HN 0.657 nan 8.230 nan 0.000 0.436 276 E N 2.314 122.501 120.200 -0.023 0.000 3.646 276 E HA 0.291 4.643 4.350 0.003 0.000 0.211 276 E C 0.722 177.311 176.600 -0.018 0.000 1.034 276 E CA 0.127 56.517 56.400 -0.017 0.000 1.341 276 E CB 1.005 30.685 29.700 -0.034 0.000 1.202 276 E HN 1.002 nan 8.360 nan 0.000 0.447 277 G N 0.904 109.704 108.800 -0.001 0.000 2.284 277 G HA2 -0.240 3.721 3.960 0.003 0.000 0.201 277 G HA3 -0.240 3.721 3.960 0.003 0.000 0.201 277 G C 0.244 175.105 174.900 -0.065 0.000 0.998 277 G CA -0.712 44.371 45.100 -0.028 0.000 0.651 277 G HN 0.252 nan 8.290 nan 0.000 0.489 278 Q N -0.406 119.339 119.800 -0.091 0.000 2.330 278 Q HA 0.508 4.850 4.340 0.003 0.000 0.279 278 Q C 0.631 176.531 176.000 -0.167 0.000 1.024 278 Q CA 0.343 55.980 55.803 -0.278 0.000 0.900 278 Q CB -0.044 28.475 28.738 -0.366 0.000 1.221 278 Q HN 0.645 nan 8.270 nan 0.000 0.396 279 Y N 0.086 120.273 120.300 -0.189 0.000 4.604 279 Y HA -0.292 4.260 4.550 0.003 0.000 0.230 279 Y C 1.213 177.041 175.900 -0.119 0.000 1.066 279 Y CA 1.111 59.047 58.100 -0.275 0.000 1.990 279 Y CB -1.994 36.016 38.460 -0.751 0.000 1.619 279 Y HN 0.985 nan 8.280 nan 0.000 0.649 280 G N -1.311 107.466 108.800 -0.038 0.000 2.143 280 G HA2 -0.289 3.672 3.960 0.003 0.000 0.249 280 G HA3 -0.289 3.672 3.960 0.003 0.000 0.249 280 G C -0.213 174.519 174.900 -0.279 0.000 0.981 280 G CA 0.190 45.201 45.100 -0.148 0.000 0.665 280 G HN 0.676 nan 8.290 nan 0.000 0.528 281 H N 0.171 119.288 119.070 0.079 0.000 2.495 281 H HA 0.704 5.262 4.556 0.002 0.000 0.348 281 H C -0.381 174.993 175.328 0.077 0.000 1.113 281 H CA 0.173 56.289 56.048 0.113 0.000 1.195 281 H CB 2.055 31.946 29.762 0.216 0.000 1.521 281 H HN 0.202 nan 8.280 nan 0.000 0.509 282 S N 2.035 117.836 115.700 0.167 0.000 2.632 282 S HA 0.275 4.747 4.470 0.003 0.000 0.289 282 S C -0.803 173.869 174.600 0.121 0.000 1.115 282 S CA -0.883 57.380 58.200 0.105 0.000 0.889 282 S CB 2.094 65.326 63.200 0.053 0.000 1.116 282 S HN 0.745 nan 8.310 nan 0.000 0.486 286 F N 3.235 123.198 119.950 0.021 0.000 2.425 286 F HA 0.882 5.410 4.527 0.002 0.000 0.331 286 F C 0.828 176.618 175.800 -0.018 0.000 1.085 286 F CA -0.097 57.904 58.000 0.002 0.000 1.028 286 F CB 1.937 40.922 39.000 -0.025 0.000 1.177 286 F HN 0.502 nan 8.300 nan 0.000 0.487 287 G N 0.263 109.136 108.800 0.122 0.000 2.698 287 G HA2 0.496 4.458 3.960 0.003 0.000 0.293 287 G HA3 0.496 4.458 3.960 0.003 0.000 0.293 287 G C -1.099 173.822 174.900 0.035 0.000 1.437 287 G CA -0.708 44.401 45.100 0.015 0.000 0.852 287 G HN 0.852 nan 8.290 nan 0.000 0.499 288 G N -0.574 108.197 108.800 -0.048 0.000 2.364 288 G HA2 0.541 4.502 3.960 0.003 0.000 0.267 288 G HA3 0.541 4.502 3.960 0.003 0.000 0.267 288 G C -0.165 174.778 174.900 0.072 0.000 1.233 288 G CA 0.594 45.691 45.100 -0.005 0.000 0.885 288 G HN 0.876 nan 8.290 nan 0.000 0.490 289 T N 3.124 117.743 114.554 0.108 0.000 2.885 289 T HA 0.563 4.914 4.350 0.003 0.000 0.322 289 T C -2.959 171.812 174.700 0.120 0.000 1.387 289 T CA -1.042 61.162 62.100 0.173 0.000 1.041 289 T CB 2.267 71.328 68.868 0.322 0.000 1.287 289 T HN 0.288 nan 8.240 nan 0.000 0.491 290 P HA 0.290 nan 4.420 nan 0.000 0.264 290 P C -0.443 176.905 177.300 0.081 0.000 1.193 290 P CA -0.042 63.118 63.100 0.101 0.000 0.763 290 P CB 0.430 32.230 31.700 0.166 0.000 0.810 291 V N 1.531 121.482 119.914 0.061 0.000 3.126 291 V HA 0.622 4.744 4.120 0.003 0.000 0.314 291 V C -0.526 175.596 176.094 0.048 0.000 1.138 291 V CA -1.119 61.212 62.300 0.053 0.000 1.034 291 V CB 2.172 34.029 31.823 0.058 0.000 1.075 291 V HN 0.182 nan 8.190 nan 0.000 0.442 292 V N 2.840 122.779 119.914 0.042 0.000 2.370 292 V HA 0.467 4.589 4.120 0.003 0.000 0.283 292 V C -0.197 175.918 176.094 0.035 0.000 1.023 292 V CA -0.348 61.972 62.300 0.033 0.000 0.857 292 V CB 1.134 32.970 31.823 0.022 0.000 0.985 292 V HN 0.722 nan 8.190 nan 0.000 0.443 293 L N 5.286 126.527 121.223 0.030 0.000 2.280 293 L HA 0.828 5.169 4.340 0.003 0.000 0.287 293 L C 0.682 177.540 176.870 -0.021 0.000 1.023 293 L CA 0.059 54.912 54.840 0.021 0.000 0.819 293 L CB 1.299 43.384 42.059 0.044 0.000 1.212 293 L HN 0.803 nan 8.230 nan 0.000 0.420 294 G N 0.935 109.706 108.800 -0.049 0.000 3.058 294 G HA2 0.503 4.464 3.960 0.003 0.000 0.282 294 G HA3 0.503 4.464 3.960 0.003 0.000 0.282 294 G C 0.500 175.262 174.900 -0.229 0.000 1.248 294 G CA 0.224 45.255 45.100 -0.115 0.000 0.822 294 G HN 0.504 nan 8.290 nan 0.000 0.579 295 A N -0.374 122.277 122.820 -0.281 0.000 2.019 295 A HA -0.006 4.315 4.320 0.003 0.000 0.219 295 A C 1.565 179.006 177.584 -0.238 0.000 1.164 295 A CA 1.469 53.255 52.037 -0.418 0.000 0.644 295 A CB -0.348 18.492 19.000 -0.267 0.000 0.805 295 A HN 0.436 nan 8.150 nan 0.000 0.449 296 N N -0.246 118.410 118.700 -0.073 0.000 2.295 296 N HA 0.267 5.009 4.740 0.003 0.000 0.221 296 N C 1.082 176.669 175.510 0.129 0.000 1.129 296 N CA 0.864 53.939 53.050 0.041 0.000 0.836 296 N CB 0.410 38.912 38.487 0.025 0.000 1.040 296 N HN 0.590 nan 8.380 nan 0.000 0.494 297 G N 0.593 109.493 108.800 0.167 0.000 2.527 297 G HA2 -0.313 3.649 3.960 0.003 0.000 0.262 297 G HA3 -0.313 3.649 3.960 0.003 0.000 0.262 297 G C -0.298 174.672 174.900 0.117 0.000 1.153 297 G CA -0.205 44.971 45.100 0.127 0.000 0.954 297 G HN 0.091 nan 8.290 nan 0.000 0.552 298 V N 2.928 122.965 119.914 0.206 0.000 2.390 298 V HA 0.305 4.427 4.120 0.003 0.000 0.260 298 V C 0.964 177.103 176.094 0.076 0.000 1.043 298 V CA 0.692 63.071 62.300 0.131 0.000 1.047 298 V CB 0.189 32.084 31.823 0.120 0.000 1.066 298 V HN 0.565 nan 8.190 nan 0.000 0.481 302 V N 2.980 122.894 119.914 -0.002 0.000 2.370 302 V HA 0.437 4.558 4.120 0.003 0.000 0.283 302 V C -0.349 175.738 176.094 -0.012 0.000 1.023 302 V CA -0.678 61.621 62.300 -0.001 0.000 0.857 302 V CB 1.206 33.017 31.823 -0.021 0.000 0.985 302 V HN 0.560 nan 8.190 nan 0.000 0.443 303 I N 4.082 124.659 120.570 0.012 0.000 2.331 303 I HA 0.393 4.565 4.170 0.003 0.000 0.292 303 I C 0.353 176.457 176.117 -0.022 0.000 0.998 303 I CA -0.248 61.050 61.300 -0.003 0.000 1.267 303 I CB 1.332 39.351 38.000 0.031 0.000 1.386 303 I HN 0.742 nan 8.210 nan 0.000 0.476 304 E N 7.027 127.151 120.200 -0.127 0.000 2.081 304 E HA 0.392 4.744 4.350 0.003 0.000 0.276 304 E C -0.932 175.555 176.600 -0.189 0.000 0.950 304 E CA -0.631 55.577 56.400 -0.321 0.000 0.776 304 E CB 0.983 30.383 29.700 -0.500 0.000 1.094 304 E HN 0.478 nan 8.360 nan 0.000 0.402 305 L N 4.037 125.235 121.223 -0.041 0.000 2.426 305 L HA 0.073 4.414 4.340 0.003 0.000 0.271 305 L C 0.604 177.491 176.870 0.028 0.000 1.169 305 L CA 0.126 54.949 54.840 -0.028 0.000 0.836 305 L CB 0.571 42.519 42.059 -0.186 0.000 1.112 305 L HN 0.565 nan 8.230 nan 0.000 0.465 306 Q N 3.724 123.575 119.800 0.085 0.000 3.027 306 Q HA 0.292 4.633 4.340 0.003 0.000 0.260 306 Q C -0.597 175.494 176.000 0.153 0.000 1.379 306 Q CA -0.165 55.685 55.803 0.078 0.000 1.038 306 Q CB 0.137 28.910 28.738 0.059 0.000 1.578 306 Q HN 0.474 nan 8.270 nan 0.000 0.571 307 L N 1.757 123.072 121.223 0.154 0.000 2.467 307 L HA 0.060 4.401 4.340 0.003 0.000 0.270 307 L C 0.786 177.724 176.870 0.112 0.000 1.205 307 L CA -0.380 54.563 54.840 0.171 0.000 0.828 307 L CB 0.082 42.231 42.059 0.149 0.000 1.101 307 L HN 0.541 nan 8.230 nan 0.000 0.479 308 N N -0.447 118.316 118.700 0.105 0.000 2.405 308 N HA 0.091 4.833 4.740 0.003 0.000 0.269 308 N C 0.704 176.254 175.510 0.066 0.000 1.249 308 N CA -0.201 52.890 53.050 0.069 0.000 0.974 308 N CB 0.381 38.901 38.487 0.055 0.000 1.204 308 N HN 0.551 nan 8.380 nan 0.000 0.565 309 S N -1.206 114.525 115.700 0.051 0.000 2.402 309 S HA -0.144 4.328 4.470 0.003 0.000 0.229 309 S C 1.150 175.786 174.600 0.060 0.000 1.021 309 S CA 0.946 59.177 58.200 0.051 0.000 0.974 309 S CB -0.544 62.679 63.200 0.039 0.000 0.800 309 S HN 0.619 nan 8.310 nan 0.000 0.484 310 E N 1.654 121.889 120.200 0.058 0.000 2.107 310 E HA -0.003 4.348 4.350 0.003 0.000 0.191 310 E C 2.094 178.738 176.600 0.072 0.000 0.982 310 E CA 1.265 57.701 56.400 0.059 0.000 0.809 310 E CB -0.234 29.497 29.700 0.052 0.000 0.756 310 E HN 0.737 nan 8.360 nan 0.000 0.459 311 E N 0.506 120.756 120.200 0.083 0.000 2.072 311 E HA -0.120 4.232 4.350 0.003 0.000 0.190 311 E C 1.897 178.569 176.600 0.119 0.000 0.982 311 E CA 0.795 57.254 56.400 0.099 0.000 0.803 311 E CB -0.021 29.751 29.700 0.119 0.000 0.755 311 E HN 0.055 nan 8.360 nan 0.000 0.453 312 K N 0.966 121.433 120.400 0.112 0.000 2.097 312 K HA -0.146 4.175 4.320 0.003 0.000 0.206 312 K C 2.098 178.796 176.600 0.164 0.000 1.049 312 K CA 1.106 57.471 56.287 0.131 0.000 0.933 312 K CB -0.086 32.472 32.500 0.096 0.000 0.717 312 K HN 0.098 nan 8.250 nan 0.000 0.442 313 A N 1.598 124.489 122.820 0.119 0.000 1.908 313 A HA -0.172 4.150 4.320 0.003 0.000 0.218 313 A C 1.854 179.501 177.584 0.105 0.000 1.181 313 A CA 1.554 53.655 52.037 0.106 0.000 0.627 313 A CB -0.321 18.723 19.000 0.074 0.000 0.818 313 A HN 0.188 nan 8.150 nan 0.000 0.445 314 K N -1.280 119.176 120.400 0.093 0.000 2.155 314 K HA -0.032 4.290 4.320 0.003 0.000 0.203 314 K C 1.682 178.311 176.600 0.047 0.000 1.052 314 K CA 0.964 57.283 56.287 0.054 0.000 0.948 314 K CB -0.617 31.902 32.500 0.031 0.000 0.728 314 K HN 0.578 nan 8.250 nan 0.000 0.448 315 F N 2.840 122.758 119.950 -0.053 0.000 2.134 315 F HA -0.211 4.318 4.527 0.003 0.000 0.299 315 F C 1.615 177.361 175.800 -0.089 0.000 1.097 315 F CA 1.494 59.425 58.000 -0.116 0.000 1.264 315 F CB 0.106 39.007 39.000 -0.165 0.000 1.001 315 F HN 0.019 nan 8.300 nan 0.000 0.479 316 D N 0.329 120.891 120.400 0.270 0.000 2.117 316 D HA -0.185 4.457 4.640 0.003 0.000 0.197 316 D C 2.092 178.431 176.300 0.065 0.000 0.987 316 D CA 1.536 55.678 54.000 0.237 0.000 0.829 316 D CB -0.464 40.496 40.800 0.266 0.000 0.961 316 D HN 0.469 nan 8.370 nan 0.000 0.460 317 E N 0.537 120.754 120.200 0.028 0.000 2.110 317 E HA -0.125 4.226 4.350 0.003 0.000 0.193 317 E C 2.077 178.633 176.600 -0.073 0.000 0.988 317 E CA 0.938 57.331 56.400 -0.011 0.000 0.804 317 E CB -0.020 29.675 29.700 -0.008 0.000 0.745 317 E HN 0.203 nan 8.360 nan 0.000 0.458 318 A N 1.390 124.119 122.820 -0.150 0.000 1.877 318 A HA -0.169 4.152 4.320 0.003 0.000 0.216 318 A C 2.132 179.579 177.584 -0.229 0.000 1.186 318 A CA 1.009 52.911 52.037 -0.226 0.000 0.620 318 A CB -0.372 18.400 19.000 -0.380 0.000 0.822 318 A HN 0.108 nan 8.150 nan 0.000 0.443 319 I N 0.112 120.508 120.570 -0.290 0.000 2.226 319 I HA -0.238 3.933 4.170 0.003 0.000 0.245 319 I C 2.943 179.002 176.117 -0.096 0.000 1.100 319 I CA 1.440 62.589 61.300 -0.251 0.000 1.374 319 I CB -1.633 36.077 38.000 -0.483 0.000 1.057 319 I HN 0.368 nan 8.210 nan 0.000 0.413 320 A N 0.496 123.290 122.820 -0.044 0.000 1.940 320 A HA -0.258 4.063 4.320 0.003 0.000 0.219 320 A C 2.291 179.869 177.584 -0.009 0.000 1.176 320 A CA 2.112 54.153 52.037 0.006 0.000 0.631 320 A CB -0.541 18.473 19.000 0.024 0.000 0.814 320 A HN 0.424 nan 8.150 nan 0.000 0.446 321 E N -0.432 119.747 120.200 -0.035 0.000 2.072 321 E HA -0.083 4.268 4.350 0.003 0.000 0.190 321 E C 1.993 178.574 176.600 -0.031 0.000 0.982 321 E CA 1.853 58.233 56.400 -0.033 0.000 0.803 321 E CB -0.656 29.015 29.700 -0.048 0.000 0.755 321 E HN 0.465 nan 8.360 nan 0.000 0.453 322 T N 0.779 115.306 114.554 -0.045 0.000 2.720 322 T HA -0.136 4.215 4.350 0.003 0.000 0.268 322 T C 1.676 176.375 174.700 -0.002 0.000 1.037 322 T CA 1.623 63.704 62.100 -0.030 0.000 1.144 322 T CB -0.163 68.680 68.868 -0.041 0.000 0.864 322 T HN 0.175 nan 8.240 nan 0.000 0.444 323 K N 0.518 120.924 120.400 0.010 0.000 2.057 323 K HA -0.039 4.282 4.320 0.003 0.000 0.207 323 K C 2.564 179.185 176.600 0.035 0.000 1.049 323 K CA 0.873 57.182 56.287 0.037 0.000 0.931 323 K CB -0.141 32.390 32.500 0.051 0.000 0.714 323 K HN 0.189 nan 8.250 nan 0.000 0.440 324 R N 0.962 121.474 120.500 0.020 0.000 2.083 324 R HA -0.104 4.237 4.340 0.003 0.000 0.237 324 R C 2.192 178.498 176.300 0.011 0.000 1.137 324 R CA 1.619 57.730 56.100 0.017 0.000 0.951 324 R CB -0.086 30.219 30.300 0.008 0.000 0.851 324 R HN 0.159 nan 8.270 nan 0.000 0.434 325 M N 0.170 119.770 119.600 -0.001 0.000 2.254 325 M HA -0.111 4.371 4.480 0.003 0.000 0.265 325 M C 2.344 178.631 176.300 -0.023 0.000 1.066 325 M CA 1.333 56.624 55.300 -0.014 0.000 1.123 325 M CB -0.142 32.445 32.600 -0.023 0.000 1.388 325 M HN 0.121 nan 8.290 nan 0.000 0.425 326 K N 0.876 121.273 120.400 -0.005 0.000 2.097 326 K HA -0.109 4.213 4.320 0.003 0.000 0.205 326 K C 1.935 178.557 176.600 0.037 0.000 1.050 326 K CA 1.363 57.645 56.287 -0.009 0.000 0.938 326 K CB -0.007 32.525 32.500 0.053 0.000 0.718 326 K HN 0.253 nan 8.250 nan 0.000 0.442 327 A N 1.240 124.113 122.820 0.088 0.000 1.898 327 A HA -0.097 4.225 4.320 0.003 0.000 0.216 327 A C 2.045 179.684 177.584 0.092 0.000 1.181 327 A CA 1.149 53.269 52.037 0.137 0.000 0.620 327 A CB -0.533 18.518 19.000 0.084 0.000 0.819 327 A HN 0.314 nan 8.150 nan 0.000 0.442 328 L N -0.787 120.453 121.223 0.028 0.000 2.275 328 L HA -0.135 4.207 4.340 0.003 0.000 0.215 328 L C 2.913 179.765 176.870 -0.031 0.000 1.119 328 L CA 0.736 55.578 54.840 0.004 0.000 0.790 328 L CB -0.430 41.624 42.059 -0.008 0.000 0.919 328 L HN 0.433 nan 8.230 nan 0.000 0.443 329 A N -1.128 121.630 122.820 -0.103 0.000 2.015 329 A HA -0.098 4.224 4.320 0.003 0.000 0.219 329 A C 0.879 178.336 177.584 -0.211 0.000 1.163 329 A CA 0.741 52.664 52.037 -0.191 0.000 0.646 329 A CB -0.599 18.224 19.000 -0.295 0.000 0.806 329 A HN 0.382 nan 8.150 nan 0.000 0.448 330 H N 0.000 119.081 119.070 0.018 0.000 2.539 330 H HA 0.000 4.557 4.556 0.002 0.000 0.296 330 H CA 0.000 56.061 56.048 0.022 0.000 1.023 330 H CB 0.000 29.777 29.762 0.025 0.000 1.292 330 H HN 0.000 nan 8.280 nan 0.000 0.496