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 1on8_1_B DATA FIRST_RESID 63 DATA SEQUENCE ALDSFTLIMQ TYNRTDLLLR LLNHYQAVPS LHKVIVVWNN VGEKGPEELW DATA SEQUENCE NSLGPHPIPV IFKPQTANKM RNRLQVFPEV ETNAVLMVDD DTLISAQDLV DATA SEQUENCE FAFSIWQQFP DQIIGFVPRK HVSTSSGIYS YGGFELQTPG PGNGDQYSMV DATA SEQUENCE LIGASFFNSK YLELFQKQPA AVHALIDETQ NcDDIAMNFL VTRHTGKPSG DATA SEQUENCE IFVKPINMVN LEKETXXXSG MWHRAEHFLQ RSYcINKLVN IYDGMPLKYS DATA SEQUENCE NIMISQFGFP YANHK 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 63 A HA 0.000 nan 4.320 nan 0.000 0.244 63 A C 0.000 177.638 177.584 0.091 0.000 1.274 63 A CA 0.000 52.069 52.037 0.053 0.000 0.836 63 A CB 0.000 19.015 19.000 0.024 0.000 0.831 64 L N -0.471 120.830 121.223 0.130 0.000 2.675 64 L HA 0.109 4.448 4.340 -0.003 0.000 0.238 64 L C 0.341 177.416 176.870 0.342 0.000 1.155 64 L CA 0.867 55.847 54.840 0.234 0.000 0.881 64 L CB 0.021 42.192 42.059 0.187 0.000 1.008 64 L HN 0.400 nan 8.230 nan 0.000 0.443 65 D N -0.253 120.308 120.400 0.269 0.000 2.395 65 D HA 0.126 4.764 4.640 -0.003 0.000 0.226 65 D C 0.208 176.725 176.300 0.363 0.000 1.146 65 D CA 0.403 54.600 54.000 0.329 0.000 0.830 65 D CB 0.351 41.262 40.800 0.185 0.000 0.958 65 D HN 0.450 nan 8.370 nan 0.000 0.501 66 S N -0.343 115.536 115.700 0.300 0.000 2.656 66 S HA 0.754 5.223 4.470 -0.003 0.000 0.273 66 S C -0.795 173.723 174.600 -0.137 0.000 1.168 66 S CA -1.027 57.128 58.200 -0.074 0.000 0.817 66 S CB 1.931 65.089 63.200 -0.071 0.000 1.146 66 S HN 0.066 nan 8.310 nan 0.000 0.475 67 F N -1.683 118.079 119.950 -0.313 0.000 2.664 67 F HA 0.876 5.402 4.527 -0.002 0.000 0.317 67 F C -0.923 174.763 175.800 -0.191 0.000 1.108 67 F CA -0.909 56.906 58.000 -0.310 0.000 0.957 67 F CB 1.178 39.891 39.000 -0.478 0.000 1.365 67 F HN 0.541 nan 8.300 nan 0.000 0.475 68 T N 2.952 117.542 114.554 0.059 0.000 2.797 68 T HA 0.539 4.888 4.350 -0.003 0.000 0.279 68 T C -1.134 173.547 174.700 -0.031 0.000 0.991 68 T CA -0.400 61.691 62.100 -0.016 0.000 0.979 68 T CB 1.444 70.275 68.868 -0.062 0.000 0.943 68 T HN 0.751 nan 8.240 nan 0.000 0.444 69 L N 4.761 125.946 121.223 -0.064 0.000 2.290 69 L HA 0.575 4.913 4.340 -0.003 0.000 0.284 69 L C -0.899 175.831 176.870 -0.233 0.000 1.078 69 L CA -0.209 54.531 54.840 -0.166 0.000 0.815 69 L CB 0.111 42.063 42.059 -0.180 0.000 1.162 69 L HN 0.625 nan 8.230 nan 0.000 0.435 70 I N 6.781 127.204 120.570 -0.245 0.000 2.390 70 I HA 0.347 4.515 4.170 -0.003 0.000 0.283 70 I C -0.480 175.515 176.117 -0.204 0.000 1.016 70 I CA -0.212 60.955 61.300 -0.222 0.000 1.151 70 I CB 1.308 39.229 38.000 -0.133 0.000 1.293 70 I HN 0.674 nan 8.210 nan 0.000 0.458 71 M N 6.702 126.167 119.600 -0.225 0.000 2.181 71 M HA 0.340 4.819 4.480 -0.003 0.000 0.323 71 M C -0.753 175.481 176.300 -0.109 0.000 1.004 71 M CA -0.380 54.814 55.300 -0.177 0.000 0.941 71 M CB 1.662 34.131 32.600 -0.219 0.000 1.579 71 M HN 0.518 nan 8.290 nan 0.000 0.427 72 Q N 3.127 122.895 119.800 -0.053 0.000 2.257 72 Q HA 0.447 4.785 4.340 -0.003 0.000 0.255 72 Q C -1.230 174.773 176.000 0.006 0.000 0.920 72 Q CA -0.284 55.515 55.803 -0.008 0.000 0.927 72 Q CB 1.649 30.394 28.738 0.012 0.000 1.229 72 Q HN 0.734 nan 8.270 nan 0.000 0.433 73 T N 3.102 117.665 114.554 0.014 0.000 2.887 73 T HA 0.540 4.888 4.350 -0.003 0.000 0.288 73 T C -2.093 172.579 174.700 -0.047 0.000 1.021 73 T CA -0.359 61.739 62.100 -0.003 0.000 1.000 73 T CB 0.953 69.836 68.868 0.025 0.000 1.034 73 T HN 0.579 nan 8.240 nan 0.000 0.467 74 Y N 4.574 124.763 120.300 -0.185 0.000 2.323 74 Y HA 0.366 4.914 4.550 -0.003 0.000 0.322 74 Y C 0.230 176.030 175.900 -0.167 0.000 1.133 74 Y CA -1.079 56.885 58.100 -0.227 0.000 1.093 74 Y CB 0.796 39.165 38.460 -0.153 0.000 1.203 74 Y HN 0.878 nan 8.280 nan 0.000 0.427 75 N N 4.457 122.630 118.700 -0.878 0.000 2.716 75 N HA -0.239 4.499 4.740 -0.003 0.000 0.250 75 N C -0.345 174.962 175.510 -0.337 0.000 1.033 75 N CA 1.425 54.070 53.050 -0.676 0.000 0.727 75 N CB -0.321 37.593 38.487 -0.955 0.000 0.950 75 N HN 0.894 nan 8.380 nan 0.000 0.541 76 R N -1.206 119.168 120.500 -0.211 0.000 2.559 76 R HA 0.116 4.454 4.340 -0.003 0.000 0.448 76 R C 1.030 177.328 176.300 -0.003 0.000 0.953 76 R CA -0.033 56.020 56.100 -0.078 0.000 1.086 76 R CB 0.193 30.470 30.300 -0.039 0.000 1.491 76 R HN 0.038 nan 8.270 nan 0.000 0.597 77 T N 1.236 115.800 114.554 0.016 0.000 2.720 77 T HA -0.192 4.157 4.350 -0.003 0.000 0.268 77 T C 1.523 176.295 174.700 0.121 0.000 1.037 77 T CA 2.079 64.260 62.100 0.135 0.000 1.144 77 T CB -0.137 68.861 68.868 0.216 0.000 0.864 77 T HN 0.484 nan 8.240 nan 0.000 0.444 78 D N 1.472 121.918 120.400 0.078 0.000 2.104 78 D HA -0.105 4.533 4.640 -0.003 0.000 0.194 78 D C 2.104 178.454 176.300 0.083 0.000 0.994 78 D CA 0.854 54.899 54.000 0.075 0.000 0.830 78 D CB -0.861 39.967 40.800 0.048 0.000 0.959 78 D HN 0.250 nan 8.370 nan 0.000 0.452 79 L N 0.132 121.396 121.223 0.069 0.000 2.093 79 L HA 0.008 4.346 4.340 -0.003 0.000 0.208 79 L C 2.474 179.405 176.870 0.102 0.000 1.085 79 L CA 1.017 55.902 54.840 0.075 0.000 0.755 79 L CB -0.935 41.159 42.059 0.058 0.000 0.904 79 L HN 0.136 nan 8.230 nan 0.000 0.435 80 L N -1.204 120.085 121.223 0.110 0.000 2.017 80 L HA -0.188 4.151 4.340 -0.003 0.000 0.208 80 L C 2.284 179.247 176.870 0.155 0.000 1.073 80 L CA 1.698 56.615 54.840 0.129 0.000 0.745 80 L CB -0.431 41.720 42.059 0.153 0.000 0.894 80 L HN 0.209 nan 8.230 nan 0.000 0.432 81 L N -0.481 120.847 121.223 0.174 0.000 2.187 81 L HA -0.208 4.130 4.340 -0.003 0.000 0.213 81 L C 2.808 179.807 176.870 0.213 0.000 1.100 81 L CA 1.506 56.476 54.840 0.216 0.000 0.765 81 L CB -0.543 41.639 42.059 0.205 0.000 0.904 81 L HN 0.388 nan 8.230 nan 0.000 0.437 82 R N 0.637 121.236 120.500 0.164 0.000 2.057 82 R HA -0.101 4.237 4.340 -0.003 0.000 0.229 82 R C 2.355 178.755 176.300 0.167 0.000 1.136 82 R CA 1.058 57.244 56.100 0.144 0.000 0.952 82 R CB -0.158 30.203 30.300 0.101 0.000 0.848 82 R HN 0.244 nan 8.270 nan 0.000 0.430 83 L N 0.880 122.212 121.223 0.183 0.000 2.079 83 L HA -0.202 4.136 4.340 -0.003 0.000 0.210 83 L C 2.395 179.476 176.870 0.351 0.000 1.081 83 L CA 0.699 55.694 54.840 0.260 0.000 0.752 83 L CB -0.471 41.792 42.059 0.340 0.000 0.896 83 L HN 0.247 nan 8.230 nan 0.000 0.433 84 L N 0.366 121.757 121.223 0.280 0.000 2.081 84 L HA -0.254 4.084 4.340 -0.003 0.000 0.212 84 L C 2.239 179.308 176.870 0.331 0.000 1.080 84 L CA 1.794 56.787 54.840 0.256 0.000 0.754 84 L CB -0.979 41.155 42.059 0.126 0.000 0.893 84 L HN 0.342 nan 8.230 nan 0.000 0.433 85 N N -1.779 117.106 118.700 0.308 0.000 2.309 85 N HA -0.238 4.501 4.740 -0.003 0.000 0.182 85 N C 1.972 177.592 175.510 0.183 0.000 1.018 85 N CA 1.283 54.485 53.050 0.253 0.000 0.876 85 N CB 0.012 38.616 38.487 0.195 0.000 0.972 85 N HN 0.534 nan 8.380 nan 0.000 0.434 86 H N -1.115 117.984 119.070 0.049 0.000 2.294 86 H HA 0.004 4.559 4.556 -0.003 0.000 0.306 86 H C 1.371 176.644 175.328 -0.093 0.000 1.065 86 H CA 1.828 57.822 56.048 -0.091 0.000 1.343 86 H CB -0.589 29.007 29.762 -0.276 0.000 1.396 86 H HN 0.277 nan 8.280 nan 0.000 0.506 87 Y N 1.377 121.659 120.300 -0.029 0.000 2.333 87 Y HA -0.256 4.292 4.550 -0.003 0.000 0.290 87 Y C 2.817 178.685 175.900 -0.053 0.000 1.144 87 Y CA 1.343 59.392 58.100 -0.084 0.000 1.228 87 Y CB -0.257 38.219 38.460 0.027 0.000 0.985 87 Y HN 0.544 nan 8.280 nan 0.000 0.542 88 Q N 0.046 119.937 119.800 0.152 0.000 2.226 88 Q HA -0.139 4.199 4.340 -0.003 0.000 0.204 88 Q C 1.840 177.872 176.000 0.053 0.000 0.975 88 Q CA 1.386 57.268 55.803 0.132 0.000 0.866 88 Q CB -0.354 28.530 28.738 0.244 0.000 0.915 88 Q HN 0.378 nan 8.270 nan 0.000 0.440 89 A N 0.809 123.625 122.820 -0.006 0.000 2.308 89 A HA 0.301 4.619 4.320 -0.003 0.000 0.217 89 A C 0.509 178.056 177.584 -0.060 0.000 1.216 89 A CA -0.373 51.643 52.037 -0.034 0.000 0.864 89 A CB 0.407 19.385 19.000 -0.038 0.000 0.902 89 A HN 0.170 nan 8.150 nan 0.000 0.499 90 V N 2.275 122.152 119.914 -0.062 0.000 2.572 90 V HA 0.133 4.251 4.120 -0.003 0.000 0.291 90 V C -2.152 173.958 176.094 0.028 0.000 1.039 90 V CA -1.170 61.133 62.300 0.005 0.000 1.055 90 V CB 0.791 32.692 31.823 0.131 0.000 0.969 90 V HN 0.283 nan 8.190 nan 0.000 0.482 91 P HA 0.144 nan 4.420 nan 0.000 0.269 91 P C 0.438 177.738 177.300 -0.000 0.000 1.209 91 P CA 0.335 63.458 63.100 0.038 0.000 0.776 91 P CB 0.515 32.266 31.700 0.084 0.000 0.876 92 S N -1.446 114.186 115.700 -0.113 0.000 3.361 92 S HA -0.191 4.277 4.470 -0.003 0.000 0.288 92 S C 0.097 174.125 174.600 -0.954 0.000 1.269 92 S CA 0.351 58.371 58.200 -0.300 0.000 0.976 92 S CB -1.882 61.279 63.200 -0.065 0.000 1.162 92 S HN 0.505 nan 8.310 nan 0.000 0.643 93 L N 2.520 123.286 121.223 -0.762 0.000 2.281 93 L HA 0.459 4.797 4.340 -0.003 0.000 0.285 93 L C 1.189 177.793 176.870 -0.444 0.000 1.074 93 L CA 0.179 54.499 54.840 -0.868 0.000 0.817 93 L CB 0.579 42.416 42.059 -0.371 0.000 1.168 93 L HN 0.300 nan 8.230 nan 0.000 0.434 94 H N 4.769 123.544 119.070 -0.492 0.000 2.388 94 H HA 0.213 4.768 4.556 -0.002 0.000 0.304 94 H C -0.057 175.165 175.328 -0.176 0.000 1.049 94 H CA 0.666 56.556 56.048 -0.263 0.000 1.371 94 H CB 0.726 30.359 29.762 -0.216 0.000 1.436 94 H HN 0.648 nan 8.280 nan 0.000 0.544 95 K N 0.141 120.507 120.400 -0.055 0.000 2.575 95 K HA 0.385 4.704 4.320 -0.003 0.000 0.279 95 K C -1.961 174.568 176.600 -0.119 0.000 0.969 95 K CA -0.651 55.589 56.287 -0.078 0.000 0.868 95 K CB 2.594 35.109 32.500 0.025 0.000 1.457 95 K HN -0.077 nan 8.250 nan 0.000 0.426 96 V N 3.695 123.504 119.914 -0.175 0.000 2.540 96 V HA 0.505 4.623 4.120 -0.003 0.000 0.302 96 V C -0.501 175.384 176.094 -0.348 0.000 1.035 96 V CA -0.726 61.420 62.300 -0.256 0.000 0.873 96 V CB 1.546 33.192 31.823 -0.296 0.000 0.992 96 V HN 0.622 nan 8.190 nan 0.000 0.428 97 I N 4.783 125.130 120.570 -0.371 0.000 2.405 97 I HA 0.316 4.485 4.170 -0.003 0.000 0.280 97 I C -0.440 175.395 176.117 -0.470 0.000 1.027 97 I CA -0.639 60.386 61.300 -0.459 0.000 1.161 97 I CB 1.849 39.523 38.000 -0.543 0.000 1.300 97 I HN 0.303 nan 8.210 nan 0.000 0.463 98 V N 7.440 127.046 119.914 -0.513 0.000 2.387 98 V HA 0.078 4.196 4.120 -0.003 0.000 0.260 98 V C 0.502 176.509 176.094 -0.145 0.000 1.054 98 V CA -0.437 61.648 62.300 -0.357 0.000 0.967 98 V CB 1.109 32.634 31.823 -0.497 0.000 1.036 98 V HN 0.375 nan 8.190 nan 0.000 0.481 99 V N 5.953 125.809 119.914 -0.096 0.000 2.364 99 V HA 0.038 4.156 4.120 -0.003 0.000 0.252 99 V C 0.380 176.573 176.094 0.165 0.000 1.075 99 V CA -0.326 61.993 62.300 0.032 0.000 1.033 99 V CB -0.064 31.793 31.823 0.057 0.000 1.116 99 V HN 0.922 nan 8.190 nan 0.000 0.488 100 W N 5.920 127.245 121.300 0.041 0.000 2.585 100 W HA 0.181 4.840 4.660 -0.002 0.000 0.337 100 W C 0.285 176.860 176.519 0.093 0.000 1.226 100 W CA -0.377 57.018 57.345 0.084 0.000 1.463 100 W CB 0.420 29.945 29.460 0.108 0.000 1.458 100 W HN 0.577 nan 8.180 nan 0.000 0.458 101 N N 3.991 122.566 118.700 -0.209 0.000 2.276 101 N HA -0.019 4.719 4.740 -0.003 0.000 0.212 101 N C -0.573 174.806 175.510 -0.218 0.000 1.127 101 N CA 0.235 53.196 53.050 -0.147 0.000 0.834 101 N CB -0.055 38.388 38.487 -0.073 0.000 1.014 101 N HN 0.247 nan 8.380 nan 0.000 0.491 102 N N 0.684 119.005 118.700 -0.630 0.000 2.767 102 N HA 0.090 4.829 4.740 -0.003 0.000 0.238 102 N C -0.665 174.816 175.510 -0.049 0.000 1.083 102 N CA -0.108 52.704 53.050 -0.398 0.000 0.964 102 N CB 1.149 39.170 38.487 -0.776 0.000 1.252 102 N HN -0.130 nan 8.380 nan 0.000 0.512 103 V N 1.228 121.160 119.914 0.030 0.000 2.420 103 V HA 0.217 4.335 4.120 -0.003 0.000 0.274 103 V C 1.527 177.686 176.094 0.109 0.000 1.003 103 V CA 0.840 63.194 62.300 0.089 0.000 1.092 103 V CB -0.018 31.837 31.823 0.054 0.000 1.002 103 V HN 0.949 nan 8.190 nan 0.000 0.473 104 G N 2.778 111.668 108.800 0.151 0.000 2.339 104 G HA2 -0.113 3.846 3.960 -0.003 0.000 0.209 104 G HA3 -0.113 3.846 3.960 -0.003 0.000 0.209 104 G C 0.223 175.219 174.900 0.159 0.000 1.015 104 G CA 0.252 45.428 45.100 0.128 0.000 0.635 104 G HN 1.119 nan 8.290 nan 0.000 0.499 105 E N 0.658 121.005 120.200 0.245 0.000 2.319 105 E HA 0.793 5.142 4.350 -0.003 0.000 0.268 105 E C 0.140 176.929 176.600 0.315 0.000 1.050 105 E CA 0.663 57.234 56.400 0.286 0.000 0.878 105 E CB 0.262 30.172 29.700 0.349 0.000 1.066 105 E HN 1.702 nan 8.360 nan 0.000 0.406 106 K N 0.831 121.307 120.400 0.126 0.000 2.276 106 K HA 0.615 4.934 4.320 -0.003 0.000 0.283 106 K C 0.765 177.155 176.600 -0.350 0.000 1.044 106 K CA -0.110 56.133 56.287 -0.074 0.000 0.944 106 K CB 0.835 33.289 32.500 -0.076 0.000 1.012 106 K HN 1.223 nan 8.250 nan 0.000 0.472 107 G N 2.196 110.559 108.800 -0.728 0.000 2.554 107 G HA2 0.336 4.295 3.960 -0.003 0.000 0.238 107 G HA3 0.336 4.295 3.960 -0.003 0.000 0.238 107 G C -1.445 172.918 174.900 -0.895 0.000 1.259 107 G CA -0.686 43.639 45.100 -1.292 0.000 0.843 107 G HN 0.551 nan 8.290 nan 0.000 0.582 108 P HA 0.024 nan 4.420 nan 0.000 0.242 108 P C 1.315 178.223 177.300 -0.653 0.000 1.197 108 P CA 0.426 63.154 63.100 -0.620 0.000 0.765 108 P CB 0.309 31.766 31.700 -0.405 0.000 0.936 109 E N 1.081 120.655 120.200 -1.044 0.000 2.113 109 E HA -0.335 4.013 4.350 -0.003 0.000 0.210 109 E C 1.925 178.440 176.600 -0.142 0.000 1.040 109 E CA 1.667 57.691 56.400 -0.626 0.000 0.847 109 E CB -0.224 29.199 29.700 -0.462 0.000 0.755 109 E HN 0.310 nan 8.360 nan 0.000 0.459 110 E N -0.136 119.969 120.200 -0.158 0.000 2.023 110 E HA -0.246 4.103 4.350 -0.003 0.000 0.196 110 E C 2.310 178.906 176.600 -0.006 0.000 1.003 110 E CA 1.417 57.781 56.400 -0.060 0.000 0.809 110 E CB -0.263 29.390 29.700 -0.077 0.000 0.755 110 E HN 0.309 nan 8.360 nan 0.000 0.449 111 L N 1.416 122.628 121.223 -0.017 0.000 2.013 111 L HA -0.206 4.133 4.340 -0.003 0.000 0.212 111 L C 2.161 179.105 176.870 0.122 0.000 1.073 111 L CA 2.216 57.077 54.840 0.035 0.000 0.753 111 L CB -0.998 41.081 42.059 0.032 0.000 0.890 111 L HN 0.479 nan 8.230 nan 0.000 0.432 112 W N 0.567 121.847 121.300 -0.033 0.000 2.318 112 W HA -0.310 4.350 4.660 -0.001 0.000 0.313 112 W C 2.096 178.751 176.519 0.226 0.000 1.221 112 W CA 2.029 59.433 57.345 0.098 0.000 1.266 112 W CB -0.295 29.212 29.460 0.079 0.000 1.150 112 W HN 0.360 nan 8.180 nan 0.000 0.496 113 N N 0.371 119.168 118.700 0.162 0.000 2.331 113 N HA -0.150 4.588 4.740 -0.003 0.000 0.180 113 N C 1.908 177.387 175.510 -0.052 0.000 1.019 113 N CA 1.820 54.891 53.050 0.036 0.000 0.881 113 N CB -0.673 37.872 38.487 0.098 0.000 0.972 113 N HN 0.201 nan 8.380 nan 0.000 0.435 114 S N 0.339 116.023 115.700 -0.026 0.000 2.447 114 S HA 0.007 4.475 4.470 -0.003 0.000 0.233 114 S C 1.625 176.169 174.600 -0.093 0.000 1.006 114 S CA 0.560 58.731 58.200 -0.049 0.000 0.957 114 S CB -0.263 62.922 63.200 -0.024 0.000 0.773 114 S HN 0.244 nan 8.310 nan 0.000 0.507 115 L N 1.210 122.356 121.223 -0.128 0.000 2.769 115 L HA 0.391 4.730 4.340 -0.003 0.000 0.240 115 L C 1.487 178.091 176.870 -0.444 0.000 1.163 115 L CA -0.284 54.437 54.840 -0.198 0.000 0.962 115 L CB -0.203 41.786 42.059 -0.116 0.000 1.258 115 L HN 0.400 nan 8.230 nan 0.000 0.513 116 G N 0.847 109.329 108.800 -0.529 0.000 2.570 116 G HA2 0.279 4.238 3.960 -0.003 0.000 0.276 116 G HA3 0.279 4.238 3.960 -0.003 0.000 0.276 116 G C -2.175 172.421 174.900 -0.507 0.000 1.346 116 G CA -0.512 44.059 45.100 -0.882 0.000 1.034 116 G HN -0.023 nan 8.290 nan 0.000 0.512 117 P HA 0.251 nan 4.420 nan 0.000 0.278 117 P C -0.946 176.028 177.300 -0.543 0.000 1.238 117 P CA -0.054 62.809 63.100 -0.395 0.000 0.794 117 P CB 1.006 32.589 31.700 -0.194 0.000 0.955 118 H N 1.442 120.425 119.070 -0.145 0.000 2.616 118 H HA 0.232 4.786 4.556 -0.002 0.000 0.353 118 H C -1.497 173.813 175.328 -0.029 0.000 1.170 118 H CA -1.562 54.425 56.048 -0.100 0.000 1.212 118 H CB 0.792 30.523 29.762 -0.052 0.000 1.653 118 H HN 0.279 nan 8.280 nan 0.000 0.537 119 P HA -0.078 nan 4.420 nan 0.000 0.220 119 P C 0.450 177.762 177.300 0.021 0.000 1.148 119 P CA 1.177 64.302 63.100 0.041 0.000 0.803 119 P CB 0.472 32.190 31.700 0.030 0.000 0.782 120 I N -5.687 114.921 120.570 0.063 0.000 3.174 120 I HA 0.566 4.734 4.170 -0.003 0.000 0.313 120 I C -3.259 172.890 176.117 0.052 0.000 1.155 120 I CA -3.386 57.911 61.300 -0.005 0.000 0.977 120 I CB 0.985 38.942 38.000 -0.071 0.000 1.248 120 I HN -0.370 nan 8.210 nan 0.000 0.453 121 P HA 0.406 nan 4.420 nan 0.000 0.282 121 P C -0.759 176.523 177.300 -0.030 0.000 1.262 121 P CA -0.171 62.940 63.100 0.018 0.000 0.773 121 P CB 1.058 32.741 31.700 -0.029 0.000 0.879 122 V N 5.795 125.706 119.914 -0.005 0.000 2.384 122 V HA 0.381 4.500 4.120 -0.003 0.000 0.287 122 V C 0.213 176.121 176.094 -0.310 0.000 1.020 122 V CA -0.438 61.692 62.300 -0.284 0.000 0.850 122 V CB 1.297 32.783 31.823 -0.562 0.000 0.987 122 V HN 0.414 nan 8.190 nan 0.000 0.436 123 I N 5.282 125.613 120.570 -0.398 0.000 2.355 123 I HA 0.434 4.603 4.170 -0.003 0.000 0.288 123 I C -0.941 174.939 176.117 -0.395 0.000 0.999 123 I CA -0.266 60.878 61.300 -0.259 0.000 1.163 123 I CB 1.366 39.269 38.000 -0.162 0.000 1.316 123 I HN 0.407 nan 8.210 nan 0.000 0.454 124 F N 5.630 125.465 119.950 -0.192 0.000 2.391 124 F HA 0.358 4.883 4.527 -0.003 0.000 0.359 124 F C 0.533 176.271 175.800 -0.103 0.000 1.122 124 F CA -0.590 57.302 58.000 -0.180 0.000 1.120 124 F CB 0.784 39.629 39.000 -0.260 0.000 1.142 124 F HN 0.231 nan 8.300 nan 0.000 0.483 125 K N 5.347 125.794 120.400 0.078 0.000 2.354 125 K HA 0.323 4.642 4.320 -0.003 0.000 0.257 125 K C -2.643 174.083 176.600 0.210 0.000 1.062 125 K CA -1.857 54.497 56.287 0.111 0.000 0.971 125 K CB 0.934 33.475 32.500 0.068 0.000 1.305 125 K HN 0.220 nan 8.250 nan 0.000 0.449 126 P HA -0.070 nan 4.420 nan 0.000 0.265 126 P C -0.659 176.787 177.300 0.243 0.000 1.187 126 P CA 0.209 63.483 63.100 0.289 0.000 0.766 126 P CB 0.594 32.401 31.700 0.179 0.000 0.820 127 Q N 1.469 121.420 119.800 0.251 0.000 2.309 127 Q HA 0.237 4.576 4.340 -0.003 0.000 0.264 127 Q C 1.198 177.271 176.000 0.121 0.000 1.008 127 Q CA -0.327 55.575 55.803 0.165 0.000 0.853 127 Q CB 1.135 29.956 28.738 0.138 0.000 1.314 127 Q HN 0.353 nan 8.270 nan 0.000 0.448 128 T N 0.522 115.128 114.554 0.087 0.000 2.708 128 T HA -0.028 4.320 4.350 -0.003 0.000 0.266 128 T C 0.574 175.301 174.700 0.045 0.000 1.037 128 T CA 1.622 63.759 62.100 0.061 0.000 1.146 128 T CB 0.141 69.034 68.868 0.042 0.000 0.865 128 T HN 0.673 nan 8.240 nan 0.000 0.435 129 A N 1.075 123.913 122.820 0.030 0.000 2.435 129 A HA 0.680 4.998 4.320 -0.003 0.000 0.296 129 A C -0.599 176.975 177.584 -0.017 0.000 1.147 129 A CA -0.811 51.228 52.037 0.004 0.000 0.775 129 A CB 0.902 19.898 19.000 -0.006 0.000 1.340 129 A HN 0.184 nan 8.150 nan 0.000 0.427 130 N N 0.788 119.452 118.700 -0.061 0.000 2.719 130 N HA 0.264 5.003 4.740 -0.003 0.000 0.243 130 N C -1.002 174.429 175.510 -0.130 0.000 1.104 130 N CA 0.192 53.164 53.050 -0.131 0.000 0.981 130 N CB -0.276 38.066 38.487 -0.241 0.000 1.290 130 N HN 0.457 nan 8.380 nan 0.000 0.513 131 K N 3.149 123.503 120.400 -0.076 0.000 2.345 131 K HA 0.274 4.592 4.320 -0.003 0.000 0.255 131 K C 0.823 177.403 176.600 -0.033 0.000 0.934 131 K CA -0.885 55.371 56.287 -0.051 0.000 0.801 131 K CB 1.634 34.124 32.500 -0.016 0.000 1.137 131 K HN 0.220 nan 8.250 nan 0.000 0.424 132 M N 1.904 121.482 119.600 -0.037 0.000 2.089 132 M HA -0.206 4.273 4.480 -0.003 0.000 0.257 132 M C 1.771 178.076 176.300 0.008 0.000 1.071 132 M CA 2.021 57.309 55.300 -0.019 0.000 1.096 132 M CB -0.784 31.806 32.600 -0.017 0.000 1.330 132 M HN 0.590 nan 8.290 nan 0.000 0.403 133 R N -0.724 119.797 120.500 0.035 0.000 2.357 133 R HA -0.053 4.285 4.340 -0.003 0.000 0.202 133 R C 1.348 177.691 176.300 0.071 0.000 1.047 133 R CA 0.847 56.987 56.100 0.067 0.000 1.034 133 R CB -0.786 29.622 30.300 0.181 0.000 0.875 133 R HN 0.321 nan 8.270 nan 0.000 0.473 134 N N 2.554 121.293 118.700 0.064 0.000 2.192 134 N HA -0.193 4.545 4.740 -0.003 0.000 0.188 134 N C 1.574 177.190 175.510 0.177 0.000 1.013 134 N CA 1.730 54.839 53.050 0.098 0.000 0.863 134 N CB -0.206 38.344 38.487 0.106 0.000 0.990 134 N HN 0.565 nan 8.380 nan 0.000 0.430 135 R N 0.388 120.986 120.500 0.163 0.000 2.323 135 R HA 0.087 4.425 4.340 -0.003 0.000 0.198 135 R C 0.895 177.328 176.300 0.221 0.000 0.988 135 R CA 0.553 56.797 56.100 0.240 0.000 1.041 135 R CB -0.235 30.138 30.300 0.122 0.000 0.926 135 R HN 0.188 nan 8.270 nan 0.000 0.476 136 L N 1.188 122.466 121.223 0.091 0.000 2.818 136 L HA 0.221 4.560 4.340 -0.003 0.000 0.243 136 L C 0.184 177.087 176.870 0.055 0.000 1.185 136 L CA -0.265 54.590 54.840 0.025 0.000 0.988 136 L CB 0.197 42.094 42.059 -0.269 0.000 1.292 136 L HN 0.206 nan 8.230 nan 0.000 0.519 137 Q N 0.209 119.937 119.800 -0.119 0.000 2.312 137 Q HA 0.264 4.602 4.340 -0.003 0.000 0.236 137 Q C -0.255 175.470 176.000 -0.459 0.000 0.965 137 Q CA -0.474 55.120 55.803 -0.348 0.000 0.894 137 Q CB 2.299 30.644 28.738 -0.656 0.000 1.225 137 Q HN -0.034 nan 8.270 nan 0.000 0.478 138 V N 3.046 122.780 119.914 -0.301 0.000 2.370 138 V HA 0.107 4.225 4.120 -0.003 0.000 0.257 138 V C -0.536 175.409 176.094 -0.247 0.000 1.064 138 V CA 0.109 62.314 62.300 -0.158 0.000 0.975 138 V CB -0.863 30.936 31.823 -0.040 0.000 1.067 138 V HN 0.482 nan 8.190 nan 0.000 0.485 139 F N 7.681 127.655 119.950 0.040 0.000 2.420 139 F HA 0.320 4.845 4.527 -0.002 0.000 0.352 139 F C -0.486 175.326 175.800 0.020 0.000 1.108 139 F CA -1.968 56.047 58.000 0.025 0.000 1.162 139 F CB 0.988 39.994 39.000 0.010 0.000 1.118 139 F HN 0.371 nan 8.300 nan 0.000 0.510 140 P HA -0.220 nan 4.420 nan 0.000 0.219 140 P C 0.738 178.104 177.300 0.109 0.000 1.146 140 P CA 1.472 64.640 63.100 0.113 0.000 0.808 140 P CB 0.109 31.861 31.700 0.087 0.000 0.779 141 E N -0.002 120.276 120.200 0.129 0.000 2.511 141 E HA 0.026 4.375 4.350 -0.003 0.000 0.196 141 E C 0.332 176.971 176.600 0.065 0.000 1.066 141 E CA 0.106 56.554 56.400 0.079 0.000 0.871 141 E CB -0.539 29.187 29.700 0.044 0.000 0.863 141 E HN 0.116 nan 8.360 nan 0.000 0.520 142 V N 2.741 122.706 119.914 0.085 0.000 2.372 142 V HA 0.040 4.158 4.120 -0.003 0.000 0.261 142 V C 0.720 176.823 176.094 0.015 0.000 1.055 142 V CA -0.014 62.315 62.300 0.047 0.000 0.930 142 V CB 0.682 32.553 31.823 0.081 0.000 1.031 142 V HN 0.184 nan 8.190 nan 0.000 0.479 143 E N 2.219 122.395 120.200 -0.039 0.000 2.501 143 E HA 0.104 4.452 4.350 -0.003 0.000 0.201 143 E C 0.599 177.106 176.600 -0.155 0.000 1.016 143 E CA -0.099 56.249 56.400 -0.086 0.000 0.920 143 E CB 0.625 30.267 29.700 -0.096 0.000 1.023 143 E HN 0.777 nan 8.360 nan 0.000 0.474 144 T N -1.811 112.654 114.554 -0.148 0.000 2.943 144 T HA 0.259 4.607 4.350 -0.003 0.000 0.284 144 T C 0.811 175.510 174.700 -0.001 0.000 1.015 144 T CA -0.870 61.165 62.100 -0.107 0.000 1.042 144 T CB 1.496 70.290 68.868 -0.123 0.000 1.055 144 T HN -0.211 nan 8.240 nan 0.000 0.500 145 N N 0.505 119.265 118.700 0.100 0.000 2.409 145 N HA 0.113 4.851 4.740 -0.003 0.000 0.179 145 N C 0.587 176.197 175.510 0.167 0.000 1.032 145 N CA 0.405 53.583 53.050 0.213 0.000 0.898 145 N CB -0.082 38.634 38.487 0.381 0.000 0.971 145 N HN 0.855 nan 8.380 nan 0.000 0.441 146 A N 0.603 123.360 122.820 -0.105 0.000 2.337 146 A HA 0.632 4.950 4.320 -0.003 0.000 0.329 146 A C -0.441 176.919 177.584 -0.375 0.000 1.146 146 A CA -0.436 51.222 52.037 -0.632 0.000 0.800 146 A CB 1.660 19.975 19.000 -1.142 0.000 1.220 146 A HN -0.086 nan 8.150 nan 0.000 0.472 147 V N 2.480 122.061 119.914 -0.555 0.000 2.540 147 V HA 0.426 4.545 4.120 -0.003 0.000 0.302 147 V C -0.953 174.742 176.094 -0.666 0.000 1.035 147 V CA -0.503 61.470 62.300 -0.544 0.000 0.873 147 V CB 1.562 32.953 31.823 -0.720 0.000 0.992 147 V HN 0.822 nan 8.190 nan 0.000 0.428 148 L N 6.180 127.070 121.223 -0.555 0.000 2.280 148 L HA 0.663 5.002 4.340 -0.003 0.000 0.287 148 L C -0.447 176.119 176.870 -0.505 0.000 1.023 148 L CA 0.021 54.374 54.840 -0.810 0.000 0.819 148 L CB 1.115 42.609 42.059 -0.942 0.000 1.212 148 L HN 0.782 nan 8.230 nan 0.000 0.420 149 M N 6.178 125.542 119.600 -0.394 0.000 2.114 149 M HA 0.653 5.132 4.480 -0.003 0.000 0.332 149 M C -1.777 174.426 176.300 -0.161 0.000 1.014 149 M CA -0.485 54.699 55.300 -0.193 0.000 0.956 149 M CB 1.198 33.815 32.600 0.028 0.000 1.551 149 M HN 0.433 nan 8.290 nan 0.000 0.427 150 V N 3.984 123.782 119.914 -0.193 0.000 2.656 150 V HA 0.401 4.520 4.120 -0.003 0.000 0.307 150 V C -0.480 175.557 176.094 -0.095 0.000 1.051 150 V CA -1.029 61.181 62.300 -0.149 0.000 0.893 150 V CB 2.041 33.693 31.823 -0.286 0.000 0.999 150 V HN 0.746 nan 8.190 nan 0.000 0.426 151 D N 2.747 123.134 120.400 -0.021 0.000 2.368 151 D HA 0.086 4.724 4.640 -0.003 0.000 0.240 151 D C 0.463 176.769 176.300 0.010 0.000 1.169 151 D CA -0.009 53.994 54.000 0.004 0.000 0.906 151 D CB 0.890 41.712 40.800 0.036 0.000 1.187 151 D HN 0.815 nan 8.370 nan 0.000 0.435 152 D N 0.065 120.478 120.400 0.023 0.000 2.676 152 D HA -0.045 4.594 4.640 -0.003 0.000 0.239 152 D C 0.130 176.472 176.300 0.069 0.000 1.213 152 D CA -0.171 53.853 54.000 0.041 0.000 0.835 152 D CB -0.175 40.644 40.800 0.033 0.000 1.009 152 D HN 0.366 nan 8.370 nan 0.000 0.479 153 D N -1.903 118.545 120.400 0.081 0.000 2.480 153 D HA -0.013 4.625 4.640 -0.003 0.000 0.276 153 D C -0.525 175.832 176.300 0.095 0.000 1.294 153 D CA -0.111 53.942 54.000 0.088 0.000 0.829 153 D CB -0.291 40.564 40.800 0.092 0.000 1.242 153 D HN -0.097 nan 8.370 nan 0.000 0.513 154 T N 1.469 116.087 114.554 0.108 0.000 2.792 154 T HA 0.504 4.852 4.350 -0.003 0.000 0.280 154 T C -0.814 173.983 174.700 0.162 0.000 0.990 154 T CA -0.545 61.621 62.100 0.110 0.000 0.960 154 T CB 2.049 70.978 68.868 0.102 0.000 0.939 154 T HN 0.045 nan 8.240 nan 0.000 0.439 155 L N 5.185 126.447 121.223 0.064 0.000 2.277 155 L HA 0.588 4.927 4.340 -0.003 0.000 0.284 155 L C -1.037 175.777 176.870 -0.093 0.000 1.028 155 L CA -0.400 54.407 54.840 -0.055 0.000 0.835 155 L CB 0.216 42.157 42.059 -0.198 0.000 1.215 155 L HN 0.626 nan 8.230 nan 0.000 0.425 156 I N 4.292 124.860 120.570 -0.003 0.000 2.312 156 I HA 0.300 4.468 4.170 -0.003 0.000 0.290 156 I C 0.578 176.699 176.117 0.008 0.000 1.008 156 I CA -0.592 60.680 61.300 -0.048 0.000 1.226 156 I CB 1.579 39.587 38.000 0.013 0.000 1.371 156 I HN 0.717 nan 8.210 nan 0.000 0.468 157 S N 4.871 120.544 115.700 -0.044 0.000 2.563 157 S HA 0.100 4.568 4.470 -0.003 0.000 0.284 157 S C 1.351 176.052 174.600 0.169 0.000 1.331 157 S CA 0.016 58.263 58.200 0.078 0.000 1.047 157 S CB 1.382 64.613 63.200 0.052 0.000 0.859 157 S HN 0.756 nan 8.310 nan 0.000 0.514 158 A N 2.434 125.373 122.820 0.200 0.000 1.940 158 A HA -0.133 4.186 4.320 -0.003 0.000 0.219 158 A C 2.254 179.925 177.584 0.144 0.000 1.176 158 A CA 1.908 54.029 52.037 0.140 0.000 0.631 158 A CB -1.137 17.904 19.000 0.069 0.000 0.814 158 A HN 0.885 nan 8.150 nan 0.000 0.446 159 Q N 0.346 120.211 119.800 0.109 0.000 2.112 159 Q HA -0.172 4.167 4.340 -0.003 0.000 0.206 159 Q C 1.654 177.722 176.000 0.113 0.000 0.987 159 Q CA 1.963 57.788 55.803 0.037 0.000 0.858 159 Q CB -0.292 28.479 28.738 0.055 0.000 0.905 159 Q HN 0.683 nan 8.270 nan 0.000 0.420 160 D N -0.398 120.100 120.400 0.164 0.000 2.123 160 D HA -0.083 4.556 4.640 -0.003 0.000 0.200 160 D C 1.939 178.507 176.300 0.448 0.000 0.976 160 D CA 0.798 54.949 54.000 0.250 0.000 0.831 160 D CB 0.018 40.764 40.800 -0.090 0.000 0.974 160 D HN 0.230 nan 8.370 nan 0.000 0.469 161 L N 0.806 122.256 121.223 0.379 0.000 1.970 161 L HA -0.173 4.166 4.340 -0.003 0.000 0.212 161 L C 2.719 179.835 176.870 0.410 0.000 1.071 161 L CA 0.841 55.989 54.840 0.514 0.000 0.751 161 L CB -0.774 41.531 42.059 0.408 0.000 0.889 161 L HN -0.083 nan 8.230 nan 0.000 0.432 162 V N -0.291 119.824 119.914 0.336 0.000 2.324 162 V HA -0.338 3.781 4.120 -0.003 0.000 0.250 162 V C 2.258 178.526 176.094 0.291 0.000 1.060 162 V CA 2.157 64.644 62.300 0.312 0.000 1.042 162 V CB -0.703 31.252 31.823 0.220 0.000 0.650 162 V HN 0.331 nan 8.190 nan 0.000 0.450 163 F N 1.349 121.370 119.950 0.118 0.000 2.074 163 F HA -0.006 4.519 4.527 -0.003 0.000 0.293 163 F C 2.335 178.175 175.800 0.067 0.000 1.116 163 F CA 1.222 59.269 58.000 0.078 0.000 1.212 163 F CB -0.913 38.135 39.000 0.079 0.000 0.998 163 F HN 0.062 nan 8.300 nan 0.000 0.471 164 A N 0.183 123.030 122.820 0.044 0.000 1.917 164 A HA -0.267 4.052 4.320 -0.003 0.000 0.219 164 A C 2.203 179.501 177.584 -0.478 0.000 1.182 164 A CA 1.842 53.774 52.037 -0.175 0.000 0.633 164 A CB -1.740 17.387 19.000 0.212 0.000 0.819 164 A HN 0.527 nan 8.150 nan 0.000 0.448 165 F N 2.152 121.587 119.950 -0.858 0.000 2.095 165 F HA -0.198 4.327 4.527 -0.003 0.000 0.298 165 F C 2.749 178.355 175.800 -0.323 0.000 1.104 165 F CA 1.888 59.268 58.000 -1.033 0.000 1.232 165 F CB -0.719 37.864 39.000 -0.696 0.000 0.987 165 F HN 0.328 nan 8.300 nan 0.000 0.475 166 S N 0.232 115.725 115.700 -0.345 0.000 2.442 166 S HA -0.148 4.320 4.470 -0.003 0.000 0.236 166 S C 2.049 176.444 174.600 -0.342 0.000 1.007 166 S CA 1.241 59.233 58.200 -0.347 0.000 0.965 166 S CB -0.871 62.242 63.200 -0.145 0.000 0.773 166 S HN 0.370 nan 8.310 nan 0.000 0.504 167 I N -0.012 120.338 120.570 -0.367 0.000 2.400 167 I HA 0.047 4.216 4.170 -0.003 0.000 0.248 167 I C 2.213 178.304 176.117 -0.043 0.000 1.109 167 I CA 0.634 61.800 61.300 -0.224 0.000 1.425 167 I CB -1.371 36.443 38.000 -0.310 0.000 1.094 167 I HN 0.502 nan 8.210 nan 0.000 0.425 168 W N 2.637 123.779 121.300 -0.263 0.000 2.342 168 W HA -0.235 4.423 4.660 -0.003 0.000 0.297 168 W C 2.466 178.884 176.519 -0.168 0.000 1.213 168 W CA 1.501 58.763 57.345 -0.137 0.000 1.251 168 W CB -0.287 29.075 29.460 -0.164 0.000 1.136 168 W HN 0.179 nan 8.180 nan 0.000 0.526 169 Q N -0.356 119.214 119.800 -0.384 0.000 2.291 169 Q HA -0.232 4.107 4.340 -0.003 0.000 0.206 169 Q C 1.925 177.591 176.000 -0.556 0.000 0.976 169 Q CA 1.524 56.982 55.803 -0.575 0.000 0.875 169 Q CB -0.294 28.175 28.738 -0.448 0.000 0.927 169 Q HN 0.546 nan 8.270 nan 0.000 0.450 170 Q N -0.998 118.506 119.800 -0.492 0.000 2.360 170 Q HA 0.074 4.413 4.340 -0.003 0.000 0.202 170 Q C -0.524 174.854 176.000 -1.037 0.000 0.915 170 Q CA 0.211 55.602 55.803 -0.687 0.000 0.943 170 Q CB 0.709 29.041 28.738 -0.676 0.000 1.064 170 Q HN 0.222 nan 8.270 nan 0.000 0.511 171 F N -1.170 118.551 119.950 -0.383 0.000 2.706 171 F HA 0.282 4.808 4.527 -0.003 0.000 0.365 171 F C -2.264 173.238 175.800 -0.496 0.000 1.469 171 F CA -1.622 56.194 58.000 -0.307 0.000 1.110 171 F CB 1.325 40.225 39.000 -0.166 0.000 1.893 171 F HN -0.101 nan 8.300 nan 0.000 0.573 172 P HA -0.137 nan 4.420 nan 0.000 0.222 172 P C 1.066 178.298 177.300 -0.114 0.000 1.147 172 P CA 1.357 63.877 63.100 -0.966 0.000 0.790 172 P CB 0.152 31.319 31.700 -0.889 0.000 0.780 173 D N -2.024 118.396 120.400 0.033 0.000 2.340 173 D HA -0.025 4.613 4.640 -0.003 0.000 0.220 173 D C 0.470 176.990 176.300 0.368 0.000 1.039 173 D CA 0.344 54.501 54.000 0.261 0.000 0.866 173 D CB -0.196 40.716 40.800 0.186 0.000 0.913 173 D HN 0.230 nan 8.370 nan 0.000 0.523 174 Q N -0.177 119.796 119.800 0.288 0.000 2.399 174 Q HA 0.557 4.895 4.340 -0.003 0.000 0.276 174 Q C -0.429 175.764 176.000 0.321 0.000 1.098 174 Q CA -0.955 54.983 55.803 0.225 0.000 0.827 174 Q CB 2.777 31.585 28.738 0.117 0.000 1.386 174 Q HN 0.068 nan 8.270 nan 0.000 0.443 175 I N 2.347 123.037 120.570 0.201 0.000 2.337 175 I HA 0.153 4.321 4.170 -0.003 0.000 0.291 175 I C -0.511 175.726 176.117 0.200 0.000 1.046 175 I CA -0.385 61.058 61.300 0.239 0.000 1.324 175 I CB 0.410 38.458 38.000 0.081 0.000 1.409 175 I HN 0.294 nan 8.210 nan 0.000 0.494 176 I N 6.278 127.011 120.570 0.272 0.000 2.307 176 I HA 0.538 4.706 4.170 -0.003 0.000 0.289 176 I C 0.628 176.750 176.117 0.008 0.000 1.021 176 I CA -0.072 61.305 61.300 0.128 0.000 1.224 176 I CB 0.434 38.544 38.000 0.183 0.000 1.376 176 I HN 0.644 nan 8.210 nan 0.000 0.470 177 G N 4.301 113.026 108.800 -0.125 0.000 2.695 177 G HA2 0.560 4.519 3.960 -0.003 0.000 0.290 177 G HA3 0.560 4.519 3.960 -0.003 0.000 0.290 177 G C -0.521 174.222 174.900 -0.262 0.000 1.410 177 G CA -0.445 44.488 45.100 -0.279 0.000 0.844 177 G HN 0.254 nan 8.290 nan 0.000 0.478 178 F N -0.402 119.688 119.950 0.233 0.000 2.797 178 F HA 0.291 4.816 4.527 -0.003 0.000 0.302 178 F C 0.883 176.868 175.800 0.308 0.000 1.130 178 F CA -0.189 57.996 58.000 0.307 0.000 1.387 178 F CB 0.636 39.757 39.000 0.203 0.000 1.107 178 F HN 0.051 nan 8.300 nan 0.000 0.577 179 V N 3.370 123.430 119.914 0.244 0.000 2.357 179 V HA 0.333 4.451 4.120 -0.003 0.000 0.281 179 V C -2.398 173.623 176.094 -0.122 0.000 1.015 179 V CA -1.672 60.655 62.300 0.046 0.000 0.827 179 V CB 1.449 33.314 31.823 0.070 0.000 1.018 179 V HN -0.144 nan 8.190 nan 0.000 0.432 180 P HA 0.665 nan 4.420 nan 0.000 0.293 180 P C -0.986 176.189 177.300 -0.209 0.000 1.291 180 P CA -0.641 62.194 63.100 -0.441 0.000 0.867 180 P CB 2.393 33.450 31.700 -1.071 0.000 1.074 181 R N 1.346 121.812 120.500 -0.056 0.000 2.846 181 R HA 0.600 4.938 4.340 -0.003 0.000 0.263 181 R C -0.126 176.175 176.300 0.003 0.000 1.080 181 R CA -0.660 55.407 56.100 -0.054 0.000 0.961 181 R CB 2.048 32.324 30.300 -0.040 0.000 1.231 181 R HN 0.608 nan 8.270 nan 0.000 0.465 182 K N 0.310 120.647 120.400 -0.104 0.000 2.507 182 K HA 0.376 4.695 4.320 -0.003 0.000 0.284 182 K C -1.264 175.333 176.600 -0.006 0.000 1.038 182 K CA -0.618 55.684 56.287 0.025 0.000 0.903 182 K CB 1.926 34.468 32.500 0.069 0.000 1.531 182 K HN 0.733 nan 8.250 nan 0.000 0.430 183 H N -1.197 117.917 119.070 0.075 0.000 2.670 183 H HA 0.755 5.309 4.556 -0.003 0.000 0.361 183 H C -0.428 175.026 175.328 0.210 0.000 1.169 183 H CA -0.699 55.412 56.048 0.106 0.000 1.198 183 H CB 1.752 31.542 29.762 0.047 0.000 1.700 183 H HN 0.573 nan 8.280 nan 0.000 0.542 184 V N -1.338 118.679 119.914 0.172 0.000 3.181 184 V HA 0.705 4.823 4.120 -0.003 0.000 0.308 184 V C -0.579 175.690 176.094 0.292 0.000 1.214 184 V CA -0.853 61.525 62.300 0.130 0.000 1.053 184 V CB 1.629 33.474 31.823 0.036 0.000 1.069 184 V HN 0.896 nan 8.190 nan 0.000 0.441 185 S N -0.225 115.599 115.700 0.208 0.000 2.619 185 S HA 0.660 5.129 4.470 -0.003 0.000 0.280 185 S C 0.203 174.830 174.600 0.046 0.000 1.150 185 S CA 0.303 58.581 58.200 0.131 0.000 0.978 185 S CB 1.952 65.234 63.200 0.137 0.000 1.041 185 S HN 1.044 nan 8.310 nan 0.000 0.485 186 T N 1.721 116.280 114.554 0.009 0.000 3.056 186 T HA 0.179 4.527 4.350 -0.003 0.000 0.241 186 T C 0.616 175.305 174.700 -0.018 0.000 1.006 186 T CA 0.280 62.379 62.100 -0.002 0.000 1.115 186 T CB -0.018 68.850 68.868 0.000 0.000 0.939 186 T HN 0.740 nan 8.240 nan 0.000 0.462 187 S N 1.655 117.333 115.700 -0.037 0.000 2.438 187 S HA 0.679 5.148 4.470 -0.003 0.000 0.316 187 S C 0.210 174.759 174.600 -0.084 0.000 1.084 187 S CA -0.662 57.511 58.200 -0.046 0.000 1.107 187 S CB 0.697 63.874 63.200 -0.038 0.000 0.981 187 S HN 0.570 nan 8.310 nan 0.000 0.466 188 S N 2.126 117.787 115.700 -0.065 0.000 3.116 188 S HA 0.363 4.831 4.470 -0.003 0.000 0.367 188 S C 1.552 176.070 174.600 -0.137 0.000 1.202 188 S CA 0.418 58.570 58.200 -0.079 0.000 1.018 188 S CB -1.063 62.115 63.200 -0.037 0.000 0.726 188 S HN 2.421 nan 8.310 nan 0.000 0.506 189 G N 2.009 110.661 108.800 -0.247 0.000 2.336 189 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.233 189 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.233 189 G C 0.252 174.833 174.900 -0.532 0.000 1.053 189 G CA 0.202 45.112 45.100 -0.315 0.000 0.625 189 G HN 1.040 nan 8.290 nan 0.000 0.511 190 I N 1.708 122.028 120.570 -0.417 0.000 2.325 190 I HA 0.512 4.680 4.170 -0.003 0.000 0.291 190 I C 0.071 175.964 176.117 -0.374 0.000 1.019 190 I CA -0.989 60.130 61.300 -0.301 0.000 1.302 190 I CB 0.669 38.604 38.000 -0.109 0.000 1.401 190 I HN 0.064 nan 8.210 nan 0.000 0.485 191 Y N 3.885 124.249 120.300 0.107 0.000 2.453 191 Y HA 0.535 5.083 4.550 -0.003 0.000 0.326 191 Y C 0.525 176.519 175.900 0.156 0.000 1.186 191 Y CA -0.697 57.495 58.100 0.153 0.000 1.200 191 Y CB 1.779 40.349 38.460 0.184 0.000 1.247 191 Y HN 0.458 nan 8.280 nan 0.000 0.482 192 S N 1.160 117.073 115.700 0.356 0.000 2.536 192 S HA 0.442 4.911 4.470 -0.003 0.000 0.287 192 S C -1.825 172.956 174.600 0.301 0.000 1.101 192 S CA -0.575 57.788 58.200 0.272 0.000 0.950 192 S CB 0.521 63.825 63.200 0.173 0.000 1.056 192 S HN 0.518 nan 8.310 nan 0.000 0.481 193 Y N 3.191 123.605 120.300 0.190 0.000 2.308 193 Y HA 0.669 5.218 4.550 -0.003 0.000 0.329 193 Y C 0.419 176.415 175.900 0.159 0.000 1.111 193 Y CA 0.858 59.073 58.100 0.191 0.000 1.179 193 Y CB 0.980 39.555 38.460 0.192 0.000 1.201 193 Y HN 0.942 nan 8.280 nan 0.000 0.483 194 G N 2.066 110.480 108.800 -0.643 0.000 2.489 194 G HA2 0.475 4.433 3.960 -0.003 0.000 0.305 194 G HA3 0.475 4.433 3.960 -0.003 0.000 0.305 194 G C -1.080 173.589 174.900 -0.385 0.000 1.311 194 G CA -0.312 44.556 45.100 -0.387 0.000 0.813 194 G HN 1.052 nan 8.290 nan 0.000 0.480 195 G N -1.359 107.338 108.800 -0.172 0.000 3.302 195 G HA2 0.540 4.498 3.960 -0.003 0.000 0.170 195 G HA3 0.540 4.498 3.960 -0.003 0.000 0.170 195 G C 0.657 175.566 174.900 0.015 0.000 1.119 195 G CA 0.350 45.419 45.100 -0.050 0.000 0.826 195 G HN 1.207 nan 8.290 nan 0.000 0.646 196 F N 0.572 120.463 119.950 -0.099 0.000 2.811 196 F HA 0.299 4.824 4.527 -0.003 0.000 0.301 196 F C 1.560 177.320 175.800 -0.067 0.000 1.151 196 F CA 0.562 58.516 58.000 -0.077 0.000 1.412 196 F CB 0.174 39.137 39.000 -0.061 0.000 1.113 196 F HN 0.227 nan 8.300 nan 0.000 0.579 197 E N 1.506 121.352 120.200 -0.590 0.000 2.435 197 E HA 0.151 4.499 4.350 -0.003 0.000 0.195 197 E C 0.260 176.682 176.600 -0.297 0.000 1.029 197 E CA 0.340 56.396 56.400 -0.573 0.000 0.865 197 E CB -0.150 29.288 29.700 -0.437 0.000 0.833 197 E HN 0.469 nan 8.360 nan 0.000 0.510 198 L N 1.481 122.579 121.223 -0.208 0.000 2.322 198 L HA 0.318 4.656 4.340 -0.003 0.000 0.279 198 L C 0.229 177.030 176.870 -0.116 0.000 1.036 198 L CA -1.369 53.388 54.840 -0.137 0.000 0.807 198 L CB 1.093 43.087 42.059 -0.108 0.000 1.226 198 L HN -0.064 nan 8.230 nan 0.000 0.433 199 Q N 1.623 121.364 119.800 -0.098 0.000 2.326 199 Q HA -0.058 4.280 4.340 -0.003 0.000 0.314 199 Q C 0.098 176.034 176.000 -0.107 0.000 1.091 199 Q CA 0.601 56.352 55.803 -0.088 0.000 0.974 199 Q CB 0.624 29.319 28.738 -0.072 0.000 1.220 199 Q HN 0.592 nan 8.270 nan 0.000 0.398 200 T N 5.801 120.289 114.554 -0.110 0.000 2.908 200 T HA 0.120 4.468 4.350 -0.003 0.000 0.301 200 T C -1.553 173.020 174.700 -0.212 0.000 1.019 200 T CA -0.892 61.109 62.100 -0.164 0.000 1.152 200 T CB 0.410 69.198 68.868 -0.135 0.000 0.966 200 T HN 0.649 nan 8.240 nan 0.000 0.540 201 P HA 0.137 nan 4.420 nan 0.000 0.217 201 P C 1.170 178.265 177.300 -0.342 0.000 1.154 201 P CA 0.382 63.269 63.100 -0.355 0.000 0.841 201 P CB -0.396 30.966 31.700 -0.564 0.000 0.790 202 G N 1.326 109.828 108.800 -0.497 0.000 2.593 202 G HA2 0.062 4.021 3.960 -0.003 0.000 0.279 202 G HA3 0.062 4.021 3.960 -0.003 0.000 0.279 202 G C -1.348 173.457 174.900 -0.159 0.000 1.329 202 G CA -0.290 44.624 45.100 -0.310 0.000 1.036 202 G HN 0.092 nan 8.290 nan 0.000 0.555 203 P HA -0.084 nan 4.420 nan 0.000 0.217 203 P C 1.310 178.576 177.300 -0.057 0.000 0.848 203 P CA 2.711 65.774 63.100 -0.062 0.000 1.049 203 P CB -0.005 31.666 31.700 -0.048 0.000 0.690 204 G N -4.226 104.544 108.800 -0.051 0.000 3.912 204 G HA2 0.048 4.007 3.960 -0.003 0.000 0.203 204 G HA3 0.048 4.007 3.960 -0.003 0.000 0.203 204 G C -0.065 174.816 174.900 -0.032 0.000 1.112 204 G CA -0.060 45.016 45.100 -0.040 0.000 0.871 204 G HN 0.257 nan 8.290 nan 0.000 0.549 205 N N 0.386 119.068 118.700 -0.030 0.000 2.269 205 N HA 0.483 5.222 4.740 -0.003 0.000 0.304 205 N C 0.818 176.318 175.510 -0.015 0.000 1.072 205 N CA 0.264 53.304 53.050 -0.016 0.000 0.802 205 N CB 2.377 40.860 38.487 -0.007 0.000 1.348 205 N HN 0.368 nan 8.380 nan 0.000 0.484 206 G N 1.966 110.765 108.800 -0.001 0.000 2.578 206 G HA2 -0.277 3.682 3.960 -0.003 0.000 0.284 206 G HA3 -0.277 3.682 3.960 -0.003 0.000 0.284 206 G C -0.506 174.392 174.900 -0.003 0.000 1.283 206 G CA 0.025 45.132 45.100 0.012 0.000 0.944 206 G HN 0.637 nan 8.290 nan 0.000 0.558 207 D N -0.932 119.476 120.400 0.014 0.000 2.616 207 D HA 0.673 5.312 4.640 -0.003 0.000 0.260 207 D C -0.118 176.162 176.300 -0.034 0.000 1.158 207 D CA -0.269 53.727 54.000 -0.007 0.000 1.085 207 D CB 1.261 42.090 40.800 0.050 0.000 1.222 207 D HN 0.395 nan 8.370 nan 0.000 0.626 208 Q N -0.161 119.599 119.800 -0.067 0.000 2.418 208 Q HA 0.314 4.652 4.340 -0.003 0.000 0.282 208 Q C -1.280 174.733 176.000 0.022 0.000 1.044 208 Q CA -0.759 54.977 55.803 -0.112 0.000 0.813 208 Q CB 2.371 30.895 28.738 -0.356 0.000 1.428 208 Q HN 0.553 nan 8.270 nan 0.000 0.402 209 Y N -2.072 118.258 120.300 0.050 0.000 2.512 209 Y HA 0.656 5.204 4.550 -0.003 0.000 0.348 209 Y C 0.412 176.394 175.900 0.137 0.000 0.990 209 Y CA -0.869 57.259 58.100 0.046 0.000 1.033 209 Y CB 1.574 39.999 38.460 -0.057 0.000 1.259 209 Y HN 0.544 nan 8.280 nan 0.000 0.461 210 S N 1.602 117.431 115.700 0.215 0.000 2.666 210 S HA 0.487 4.955 4.470 -0.003 0.000 0.239 210 S C -0.188 174.460 174.600 0.081 0.000 1.031 210 S CA -0.176 58.065 58.200 0.068 0.000 1.015 210 S CB 0.002 63.228 63.200 0.043 0.000 0.981 210 S HN 0.711 nan 8.310 nan 0.000 0.547 211 M N 1.073 120.781 119.600 0.180 0.000 2.575 211 M HA 0.561 5.040 4.480 -0.003 0.000 0.284 211 M C -1.909 174.468 176.300 0.128 0.000 1.253 211 M CA -0.670 54.708 55.300 0.130 0.000 0.861 211 M CB 2.818 35.500 32.600 0.137 0.000 1.733 211 M HN -0.120 nan 8.290 nan 0.000 0.462 212 V N 3.070 123.029 119.914 0.075 0.000 2.447 212 V HA 0.360 4.478 4.120 -0.003 0.000 0.292 212 V C -0.350 175.765 176.094 0.035 0.000 1.021 212 V CA -0.763 61.557 62.300 0.033 0.000 0.850 212 V CB 1.719 33.565 31.823 0.038 0.000 1.005 212 V HN 0.695 nan 8.190 nan 0.000 0.426 213 L N 5.789 127.040 121.223 0.047 0.000 2.628 213 L HA 0.089 4.427 4.340 -0.003 0.000 0.274 213 L C 1.911 178.804 176.870 0.039 0.000 1.209 213 L CA 0.250 55.118 54.840 0.048 0.000 0.930 213 L CB 0.125 42.223 42.059 0.064 0.000 1.183 213 L HN 0.792 nan 8.230 nan 0.000 0.492 214 I N 0.165 120.738 120.570 0.004 0.000 2.700 214 I HA -0.086 4.082 4.170 -0.003 0.000 0.261 214 I C 1.961 178.120 176.117 0.069 0.000 1.219 214 I CA 1.364 62.682 61.300 0.030 0.000 1.463 214 I CB -0.468 37.485 38.000 -0.078 0.000 1.092 214 I HN 0.715 nan 8.210 nan 0.000 0.452 215 G N 1.205 110.031 108.800 0.043 0.000 2.653 215 G HA2 0.222 4.181 3.960 -0.003 0.000 0.212 215 G HA3 0.222 4.181 3.960 -0.003 0.000 0.212 215 G C 0.709 175.638 174.900 0.048 0.000 1.138 215 G CA 0.469 45.591 45.100 0.037 0.000 0.782 215 G HN 0.722 nan 8.290 nan 0.000 0.535 216 A N -0.052 122.816 122.820 0.080 0.000 3.330 216 A HA 0.614 4.933 4.320 -0.003 0.000 0.256 216 A C -0.029 177.641 177.584 0.142 0.000 1.185 216 A CA 0.300 52.426 52.037 0.150 0.000 0.940 216 A CB -0.088 19.067 19.000 0.257 0.000 1.397 216 A HN 0.975 nan 8.150 nan 0.000 0.678 217 S N -0.782 114.921 115.700 0.006 0.000 2.656 217 S HA 0.893 5.361 4.470 -0.003 0.000 0.273 217 S C -1.159 173.334 174.600 -0.179 0.000 1.168 217 S CA -0.728 57.466 58.200 -0.009 0.000 0.817 217 S CB 1.223 64.498 63.200 0.125 0.000 1.146 217 S HN 0.486 nan 8.310 nan 0.000 0.475 218 F N 1.835 121.763 119.950 -0.037 0.000 2.493 218 F HA 0.786 5.311 4.527 -0.003 0.000 0.329 218 F C -0.525 175.264 175.800 -0.018 0.000 1.126 218 F CA -0.607 57.258 58.000 -0.226 0.000 0.937 218 F CB 1.831 40.687 39.000 -0.239 0.000 1.146 218 F HN 0.751 nan 8.300 nan 0.000 0.442 219 F N 0.971 120.903 119.950 -0.029 0.000 2.654 219 F HA 0.449 4.975 4.527 -0.002 0.000 0.308 219 F C -0.925 175.044 175.800 0.281 0.000 1.108 219 F CA -1.417 56.742 58.000 0.266 0.000 0.957 219 F CB 0.847 39.980 39.000 0.223 0.000 1.309 219 F HN 0.286 nan 8.300 nan 0.000 0.446 220 N N 1.400 120.622 118.700 0.871 0.000 2.412 220 N HA -0.022 4.716 4.740 -0.003 0.000 0.258 220 N C 1.180 176.902 175.510 0.354 0.000 1.236 220 N CA 0.989 54.388 53.050 0.581 0.000 0.882 220 N CB 1.455 40.170 38.487 0.381 0.000 1.066 220 N HN 0.881 nan 8.380 nan 0.000 0.465 221 S N 3.545 119.328 115.700 0.137 0.000 2.442 221 S HA -0.084 4.385 4.470 -0.003 0.000 0.236 221 S C 1.302 175.992 174.600 0.151 0.000 1.007 221 S CA 0.826 59.087 58.200 0.103 0.000 0.965 221 S CB -0.003 63.218 63.200 0.035 0.000 0.773 221 S HN 0.604 nan 8.310 nan 0.000 0.504 222 K N -0.153 120.287 120.400 0.066 0.000 2.515 222 K HA 0.011 4.330 4.320 -0.003 0.000 0.196 222 K C 0.816 177.424 176.600 0.013 0.000 1.038 222 K CA 0.709 56.992 56.287 -0.007 0.000 0.967 222 K CB -0.236 32.196 32.500 -0.112 0.000 0.780 222 K HN 0.462 nan 8.250 nan 0.000 0.483 223 Y N 0.388 120.811 120.300 0.206 0.000 2.544 223 Y HA 0.017 4.566 4.550 -0.003 0.000 0.286 223 Y C 1.669 177.700 175.900 0.219 0.000 1.141 223 Y CA 0.359 58.568 58.100 0.182 0.000 1.299 223 Y CB -0.013 38.559 38.460 0.186 0.000 1.030 223 Y HN -0.024 nan 8.280 nan 0.000 0.543 224 L N -0.811 120.647 121.223 0.391 0.000 2.209 224 L HA -0.088 4.251 4.340 -0.003 0.000 0.207 224 L C 1.866 178.905 176.870 0.282 0.000 1.094 224 L CA 1.056 56.089 54.840 0.321 0.000 0.790 224 L CB -0.232 41.986 42.059 0.264 0.000 0.932 224 L HN 0.198 nan 8.230 nan 0.000 0.447 225 E N 0.126 120.453 120.200 0.211 0.000 2.112 225 E HA -0.183 4.165 4.350 -0.003 0.000 0.190 225 E C 2.042 178.750 176.600 0.180 0.000 0.979 225 E CA 0.613 57.105 56.400 0.154 0.000 0.814 225 E CB -0.045 29.716 29.700 0.101 0.000 0.762 225 E HN 0.200 nan 8.360 nan 0.000 0.460 226 L N 0.632 121.985 121.223 0.217 0.000 2.275 226 L HA -0.091 4.247 4.340 -0.003 0.000 0.215 226 L C 1.917 178.947 176.870 0.267 0.000 1.119 226 L CA 1.228 56.207 54.840 0.231 0.000 0.790 226 L CB -0.291 41.933 42.059 0.276 0.000 0.919 226 L HN 0.048 nan 8.230 nan 0.000 0.443 227 F N -0.608 119.438 119.950 0.159 0.000 2.187 227 F HA -0.130 4.396 4.527 -0.003 0.000 0.295 227 F C 2.329 178.251 175.800 0.203 0.000 1.091 227 F CA 1.129 59.219 58.000 0.149 0.000 1.308 227 F CB -0.200 38.880 39.000 0.133 0.000 1.030 227 F HN 0.103 nan 8.300 nan 0.000 0.487 228 Q N 0.965 120.862 119.800 0.161 0.000 2.181 228 Q HA -0.176 4.163 4.340 -0.003 0.000 0.205 228 Q C 1.493 177.534 176.000 0.068 0.000 0.980 228 Q CA 1.463 57.306 55.803 0.067 0.000 0.862 228 Q CB -0.548 28.230 28.738 0.068 0.000 0.905 228 Q HN 0.493 nan 8.270 nan 0.000 0.429 229 K N 0.573 121.001 120.400 0.046 0.000 2.504 229 K HA 0.074 4.393 4.320 -0.003 0.000 0.199 229 K C 0.264 176.844 176.600 -0.032 0.000 1.028 229 K CA -0.091 56.214 56.287 0.029 0.000 1.164 229 K CB 0.384 32.916 32.500 0.054 0.000 0.877 229 K HN 0.081 nan 8.250 nan 0.000 0.508 230 Q N 0.842 120.542 119.800 -0.166 0.000 2.260 230 Q HA 0.226 4.565 4.340 -0.003 0.000 0.238 230 Q C -2.409 173.373 176.000 -0.364 0.000 0.948 230 Q CA -2.569 53.069 55.803 -0.274 0.000 0.895 230 Q CB 0.198 28.672 28.738 -0.439 0.000 1.218 230 Q HN -0.053 nan 8.270 nan 0.000 0.470 231 P HA -0.093 nan 4.420 nan 0.000 0.258 231 P C 0.091 177.188 177.300 -0.339 0.000 1.172 231 P CA 0.527 63.458 63.100 -0.281 0.000 0.762 231 P CB 0.422 31.926 31.700 -0.328 0.000 0.764 232 A N 5.433 128.142 122.820 -0.185 0.000 1.929 232 A HA -0.335 3.984 4.320 -0.003 0.000 0.221 232 A C 2.220 179.722 177.584 -0.137 0.000 1.211 232 A CA 2.665 54.652 52.037 -0.084 0.000 0.657 232 A CB -1.665 17.319 19.000 -0.027 0.000 0.827 232 A HN 0.563 nan 8.150 nan 0.000 0.462 233 A N -0.952 121.768 122.820 -0.167 0.000 1.958 233 A HA -0.088 4.231 4.320 -0.003 0.000 0.221 233 A C 2.251 179.718 177.584 -0.194 0.000 1.178 233 A CA 2.147 54.089 52.037 -0.159 0.000 0.642 233 A CB -1.057 17.836 19.000 -0.180 0.000 0.816 233 A HN 0.579 nan 8.150 nan 0.000 0.453 234 V N -0.297 119.429 119.914 -0.314 0.000 2.295 234 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 234 V C 2.459 178.440 176.094 -0.189 0.000 1.049 234 V CA 2.181 64.294 62.300 -0.311 0.000 1.024 234 V CB -1.119 30.445 31.823 -0.431 0.000 0.648 234 V HN 0.675 nan 8.190 nan 0.000 0.447 235 H N 0.551 119.532 119.070 -0.148 0.000 2.319 235 H HA -0.118 4.436 4.556 -0.003 0.000 0.299 235 H C 2.434 177.738 175.328 -0.040 0.000 1.092 235 H CA 1.811 57.803 56.048 -0.093 0.000 1.302 235 H CB -0.855 28.829 29.762 -0.131 0.000 1.373 235 H HN 0.453 nan 8.280 nan 0.000 0.497 236 A N 1.402 124.263 122.820 0.069 0.000 1.873 236 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 236 A C 2.602 180.201 177.584 0.026 0.000 1.193 236 A CA 1.845 53.900 52.037 0.031 0.000 0.629 236 A CB -1.035 17.965 19.000 -0.001 0.000 0.826 236 A HN 0.318 nan 8.150 nan 0.000 0.447 237 L N 0.039 121.262 121.223 0.001 0.000 1.990 237 L HA -0.203 4.135 4.340 -0.003 0.000 0.213 237 L C 2.219 179.110 176.870 0.035 0.000 1.072 237 L CA 1.989 56.834 54.840 0.008 0.000 0.755 237 L CB -0.448 41.575 42.059 -0.059 0.000 0.889 237 L HN 0.411 nan 8.230 nan 0.000 0.432 238 I N -0.094 120.507 120.570 0.052 0.000 2.127 238 I HA -0.293 3.875 4.170 -0.003 0.000 0.241 238 I C 2.291 178.439 176.117 0.052 0.000 1.075 238 I CA 1.661 63.003 61.300 0.071 0.000 1.334 238 I CB -1.651 36.441 38.000 0.154 0.000 1.040 238 I HN 0.377 nan 8.210 nan 0.000 0.405 239 D N 0.623 121.056 120.400 0.056 0.000 2.104 239 D HA -0.237 4.401 4.640 -0.003 0.000 0.194 239 D C 2.016 178.324 176.300 0.014 0.000 0.994 239 D CA 1.338 55.355 54.000 0.029 0.000 0.830 239 D CB -0.249 40.566 40.800 0.026 0.000 0.959 239 D HN 0.491 nan 8.370 nan 0.000 0.452 240 E N 0.333 120.546 120.200 0.023 0.000 2.065 240 E HA -0.209 4.139 4.350 -0.003 0.000 0.201 240 E C 1.810 178.415 176.600 0.010 0.000 1.016 240 E CA 2.246 58.657 56.400 0.019 0.000 0.818 240 E CB 0.081 29.806 29.700 0.041 0.000 0.749 240 E HN 0.357 nan 8.360 nan 0.000 0.453 241 T N -2.964 111.603 114.554 0.022 0.000 3.044 241 T HA 0.009 4.358 4.350 -0.003 0.000 0.250 241 T C 0.776 175.471 174.700 -0.009 0.000 1.081 241 T CA 0.573 62.676 62.100 0.005 0.000 1.040 241 T CB 0.236 69.124 68.868 0.032 0.000 0.962 241 T HN 0.211 nan 8.240 nan 0.000 0.506 242 Q N 1.541 121.336 119.800 -0.007 0.000 2.451 242 Q HA -0.178 4.160 4.340 -0.003 0.000 0.305 242 Q C -0.451 175.541 176.000 -0.015 0.000 1.345 242 Q CA 0.898 56.689 55.803 -0.020 0.000 0.854 242 Q CB -1.969 26.743 28.738 -0.043 0.000 1.162 242 Q HN 0.806 nan 8.270 nan 0.000 0.440 243 N N -1.552 117.141 118.700 -0.012 0.000 3.348 243 N HA 0.279 5.017 4.740 -0.003 0.000 0.233 243 N C -0.395 175.092 175.510 -0.038 0.000 1.440 243 N CA 0.203 53.236 53.050 -0.027 0.000 0.887 243 N CB 0.397 38.852 38.487 -0.053 0.000 1.410 243 N HN 0.452 nan 8.380 nan 0.000 0.502 244 c N -0.255 118.302 118.600 -0.071 0.000 5.102 244 c HA -0.160 4.408 4.570 -0.003 0.000 0.236 244 c C 1.691 175.756 174.090 -0.042 0.000 1.316 244 c CA 0.774 57.059 56.329 -0.072 0.000 1.394 244 c CB -2.307 40.164 42.510 -0.066 0.000 1.902 244 c HN 0.910 nan 8.230 nan 0.000 0.644 245 D N 2.578 122.958 120.400 -0.034 0.000 2.123 245 D HA -0.179 4.460 4.640 -0.003 0.000 0.196 245 D C 1.270 177.504 176.300 -0.110 0.000 0.992 245 D CA 2.234 56.198 54.000 -0.059 0.000 0.833 245 D CB -0.695 40.055 40.800 -0.082 0.000 0.954 245 D HN 0.700 nan 8.370 nan 0.000 0.455 246 D N 1.177 121.526 120.400 -0.085 0.000 2.178 246 D HA -0.152 4.487 4.640 -0.003 0.000 0.201 246 D C 2.348 178.628 176.300 -0.034 0.000 0.980 246 D CA 0.543 54.494 54.000 -0.082 0.000 0.842 246 D CB -0.823 39.956 40.800 -0.035 0.000 0.948 246 D HN 0.398 nan 8.370 nan 0.000 0.472 247 I N 0.640 121.211 120.570 0.002 0.000 2.439 247 I HA -0.089 4.079 4.170 -0.003 0.000 0.251 247 I C 2.576 178.754 176.117 0.102 0.000 1.139 247 I CA 0.837 62.184 61.300 0.079 0.000 1.438 247 I CB -0.257 37.772 38.000 0.049 0.000 1.085 247 I HN 0.038 nan 8.210 nan 0.000 0.427 248 A N 0.909 123.743 122.820 0.023 0.000 1.898 248 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 248 A C 2.354 180.013 177.584 0.125 0.000 1.181 248 A CA 1.309 53.395 52.037 0.083 0.000 0.620 248 A CB -0.382 18.720 19.000 0.171 0.000 0.819 248 A HN 0.230 nan 8.150 nan 0.000 0.442 249 M N 0.261 119.843 119.600 -0.030 0.000 2.117 249 M HA -0.121 4.357 4.480 -0.003 0.000 0.262 249 M C 1.763 177.973 176.300 -0.150 0.000 1.065 249 M CA 1.182 56.383 55.300 -0.165 0.000 1.114 249 M CB -1.596 30.775 32.600 -0.382 0.000 1.361 249 M HN 0.456 nan 8.290 nan 0.000 0.408 250 N N -0.308 118.351 118.700 -0.069 0.000 2.166 250 N HA -0.119 4.619 4.740 -0.003 0.000 0.186 250 N C 1.719 177.175 175.510 -0.090 0.000 1.019 250 N CA 1.180 54.182 53.050 -0.080 0.000 0.856 250 N CB -0.197 38.282 38.487 -0.013 0.000 0.993 250 N HN 0.201 nan 8.380 nan 0.000 0.426 251 F N 1.688 121.529 119.950 -0.180 0.000 2.102 251 F HA -0.073 4.453 4.527 -0.003 0.000 0.298 251 F C 2.444 178.066 175.800 -0.297 0.000 1.105 251 F CA 0.615 58.457 58.000 -0.263 0.000 1.239 251 F CB -0.704 38.157 39.000 -0.233 0.000 0.991 251 F HN -0.024 nan 8.300 nan 0.000 0.474 252 L N -0.496 120.732 121.223 0.010 0.000 1.970 252 L HA -0.248 4.091 4.340 -0.003 0.000 0.212 252 L C 2.274 179.097 176.870 -0.078 0.000 1.071 252 L CA 1.392 56.229 54.840 -0.005 0.000 0.751 252 L CB -0.515 41.599 42.059 0.091 0.000 0.889 252 L HN -0.064 nan 8.230 nan 0.000 0.432 253 V N -0.786 118.979 119.914 -0.248 0.000 2.343 253 V HA -0.314 3.804 4.120 -0.003 0.000 0.247 253 V C 2.644 178.669 176.094 -0.115 0.000 1.051 253 V CA 2.315 64.404 62.300 -0.351 0.000 1.036 253 V CB -0.959 30.516 31.823 -0.581 0.000 0.654 253 V HN 0.644 nan 8.190 nan 0.000 0.451 254 T N -0.557 113.900 114.554 -0.161 0.000 2.821 254 T HA -0.175 4.173 4.350 -0.003 0.000 0.267 254 T C 2.077 176.705 174.700 -0.121 0.000 1.046 254 T CA 1.426 63.434 62.100 -0.152 0.000 1.139 254 T CB -0.165 68.548 68.868 -0.259 0.000 0.871 254 T HN 0.444 nan 8.240 nan 0.000 0.454 255 R N -0.367 120.044 120.500 -0.148 0.000 2.096 255 R HA -0.084 4.255 4.340 -0.003 0.000 0.235 255 R C 2.549 178.845 176.300 -0.008 0.000 1.127 255 R CA 1.486 57.514 56.100 -0.121 0.000 0.968 255 R CB -0.496 29.697 30.300 -0.178 0.000 0.861 255 R HN 0.536 nan 8.270 nan 0.000 0.440 256 H N 0.535 119.597 119.070 -0.014 0.000 2.299 256 H HA -0.064 4.491 4.556 -0.003 0.000 0.302 256 H C 1.821 177.188 175.328 0.065 0.000 1.078 256 H CA 2.105 58.196 56.048 0.070 0.000 1.323 256 H CB 0.153 30.039 29.762 0.207 0.000 1.381 256 H HN 0.269 nan 8.280 nan 0.000 0.498 257 T N -3.131 111.593 114.554 0.283 0.000 3.054 257 T HA 0.181 4.530 4.350 -0.003 0.000 0.259 257 T C 1.686 176.419 174.700 0.055 0.000 1.092 257 T CA 1.039 63.259 62.100 0.199 0.000 1.121 257 T CB -0.145 68.850 68.868 0.211 0.000 0.912 257 T HN 0.546 nan 8.240 nan 0.000 0.489 258 G N 1.465 110.268 108.800 0.006 0.000 2.162 258 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.260 258 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.260 258 G C 0.027 174.905 174.900 -0.037 0.000 0.976 258 G CA 0.628 45.707 45.100 -0.035 0.000 0.655 258 G HN 0.720 nan 8.290 nan 0.000 0.533 259 K N -0.009 120.378 120.400 -0.022 0.000 2.354 259 K HA 0.589 4.907 4.320 -0.003 0.000 0.238 259 K C -2.750 173.812 176.600 -0.064 0.000 1.068 259 K CA -2.365 53.904 56.287 -0.029 0.000 0.925 259 K CB 1.001 33.505 32.500 0.008 0.000 1.286 259 K HN -0.085 nan 8.250 nan 0.000 0.500 260 P HA -0.056 nan 4.420 nan 0.000 0.268 260 P C 0.342 177.600 177.300 -0.069 0.000 1.205 260 P CA 0.173 63.215 63.100 -0.097 0.000 0.771 260 P CB 0.804 32.445 31.700 -0.098 0.000 0.858 261 S N 1.864 117.508 115.700 -0.093 0.000 2.370 261 S HA -0.045 4.423 4.470 -0.003 0.000 0.226 261 S C 1.035 175.622 174.600 -0.021 0.000 1.033 261 S CA 1.133 59.280 58.200 -0.087 0.000 1.011 261 S CB -0.988 62.139 63.200 -0.122 0.000 0.852 261 S HN 0.598 nan 8.310 nan 0.000 0.457 262 G N -0.273 108.556 108.800 0.048 0.000 2.733 262 G HA2 0.701 4.659 3.960 -0.003 0.000 0.288 262 G HA3 0.701 4.659 3.960 -0.003 0.000 0.288 262 G C -1.492 173.511 174.900 0.173 0.000 1.373 262 G CA -1.100 44.060 45.100 0.100 0.000 0.895 262 G HN 0.317 nan 8.290 nan 0.000 0.479 263 I N 0.659 121.293 120.570 0.105 0.000 2.418 263 I HA 0.285 4.453 4.170 -0.003 0.000 0.287 263 I C -1.103 175.046 176.117 0.054 0.000 1.008 263 I CA -0.642 60.706 61.300 0.079 0.000 1.104 263 I CB 2.100 40.006 38.000 -0.157 0.000 1.264 263 I HN 0.384 nan 8.210 nan 0.000 0.438 264 F N 8.193 128.034 119.950 -0.183 0.000 2.438 264 F HA 0.452 4.978 4.527 -0.003 0.000 0.356 264 F C -0.516 175.193 175.800 -0.152 0.000 1.099 264 F CA -0.479 57.321 58.000 -0.334 0.000 1.185 264 F CB 0.869 39.416 39.000 -0.755 0.000 1.115 264 F HN 0.060 nan 8.300 nan 0.000 0.526 265 V N 7.321 126.897 119.914 -0.564 0.000 2.384 265 V HA 0.214 4.332 4.120 -0.003 0.000 0.287 265 V C -0.102 175.618 176.094 -0.625 0.000 1.020 265 V CA -1.212 60.797 62.300 -0.486 0.000 0.850 265 V CB 1.390 33.078 31.823 -0.225 0.000 0.987 265 V HN 0.684 nan 8.190 nan 0.000 0.436 266 K N 7.943 127.949 120.400 -0.656 0.000 2.382 266 K HA 0.191 4.510 4.320 -0.003 0.000 0.286 266 K C -2.144 174.528 176.600 0.119 0.000 1.062 266 K CA -1.255 54.826 56.287 -0.344 0.000 1.000 266 K CB 0.659 33.037 32.500 -0.204 0.000 0.954 266 K HN 0.417 nan 8.250 nan 0.000 0.470 267 P HA -0.048 nan 4.420 nan 0.000 0.267 267 P C 0.185 177.530 177.300 0.076 0.000 1.209 267 P CA -0.090 63.099 63.100 0.149 0.000 0.763 267 P CB 0.862 32.566 31.700 0.006 0.000 0.816 268 I N 2.794 123.413 120.570 0.081 0.000 2.716 268 I HA 0.021 4.189 4.170 -0.003 0.000 0.259 268 I C 0.645 176.779 176.117 0.028 0.000 1.172 268 I CA 1.076 62.417 61.300 0.068 0.000 1.478 268 I CB -0.415 37.678 38.000 0.156 0.000 1.104 268 I HN 0.408 nan 8.210 nan 0.000 0.439 269 N N 0.686 119.390 118.700 0.006 0.000 2.793 269 N HA 0.268 5.006 4.740 -0.003 0.000 0.251 269 N C -1.282 174.184 175.510 -0.074 0.000 1.308 269 N CA -0.224 52.814 53.050 -0.019 0.000 0.781 269 N CB 0.613 39.106 38.487 0.011 0.000 1.439 269 N HN 0.018 nan 8.380 nan 0.000 0.562 270 M N 3.085 122.637 119.600 -0.080 0.000 2.457 270 M HA 0.715 5.193 4.480 -0.003 0.000 0.300 270 M C -1.732 174.540 176.300 -0.047 0.000 1.141 270 M CA -0.580 54.658 55.300 -0.104 0.000 0.901 270 M CB 1.846 34.357 32.600 -0.149 0.000 1.687 270 M HN 0.037 nan 8.290 nan 0.000 0.449 271 V N 3.138 123.027 119.914 -0.041 0.000 2.971 271 V HA 0.508 4.627 4.120 -0.003 0.000 0.309 271 V C -0.891 175.211 176.094 0.014 0.000 1.130 271 V CA -0.979 61.314 62.300 -0.011 0.000 0.964 271 V CB 2.236 34.044 31.823 -0.025 0.000 1.029 271 V HN 0.900 nan 8.190 nan 0.000 0.427 272 N N 2.438 121.163 118.700 0.041 0.000 2.408 272 N HA 0.451 5.189 4.740 -0.003 0.000 0.280 272 N C -0.163 175.391 175.510 0.073 0.000 1.002 272 N CA -0.402 52.690 53.050 0.069 0.000 0.907 272 N CB 1.850 40.396 38.487 0.097 0.000 1.161 272 N HN 0.703 nan 8.380 nan 0.000 0.488 273 L N 2.733 123.999 121.223 0.072 0.000 2.667 273 L HA 0.143 4.481 4.340 -0.003 0.000 0.232 273 L C 1.933 178.852 176.870 0.080 0.000 1.138 273 L CA -0.041 54.838 54.840 0.064 0.000 0.921 273 L CB -0.052 42.036 42.059 0.050 0.000 1.180 273 L HN 0.680 nan 8.230 nan 0.000 0.487 274 E N 1.940 122.207 120.200 0.112 0.000 2.149 274 E HA -0.398 3.951 4.350 -0.003 0.000 0.215 274 E C 2.368 179.027 176.600 0.098 0.000 1.055 274 E CA 3.142 59.622 56.400 0.134 0.000 0.870 274 E CB 0.175 30.012 29.700 0.228 0.000 0.764 274 E HN 0.497 nan 8.360 nan 0.000 0.463 275 K N 1.139 121.592 120.400 0.089 0.000 2.002 275 K HA -0.128 4.191 4.320 -0.003 0.000 0.209 275 K C 1.151 177.767 176.600 0.027 0.000 1.048 275 K CA 1.775 58.089 56.287 0.044 0.000 0.930 275 K CB -0.968 31.557 32.500 0.041 0.000 0.714 275 K HN 0.388 nan 8.250 nan 0.000 0.438 276 E N 1.139 121.360 120.200 0.035 0.000 1.909 276 E HA 0.210 4.559 4.350 -0.003 0.000 0.253 276 E C -0.213 176.403 176.600 0.025 0.000 1.268 276 E CA 0.110 56.526 56.400 0.026 0.000 0.999 276 E CB -0.282 29.435 29.700 0.029 0.000 1.072 276 E HN 0.476 nan 8.360 nan 0.000 0.428 282 G N 1.169 110.027 108.800 0.097 0.000 2.535 282 G HA2 0.290 4.248 3.960 -0.003 0.000 0.662 282 G HA3 0.290 4.248 3.960 -0.003 0.000 0.662 282 G C -0.140 174.751 174.900 -0.015 0.000 1.417 282 G CA -0.115 45.048 45.100 0.105 0.000 0.866 282 G HN 0.350 nan 8.290 nan 0.000 0.647 283 M N 1.837 121.392 119.600 -0.075 0.000 2.216 283 M HA 0.201 4.679 4.480 -0.003 0.000 0.264 283 M C 2.260 178.360 176.300 -0.333 0.000 1.080 283 M CA 1.926 57.157 55.300 -0.114 0.000 1.153 283 M CB -0.295 32.282 32.600 -0.037 0.000 1.356 283 M HN 0.894 nan 8.290 nan 0.000 0.432 284 W N -0.627 120.214 121.300 -0.766 0.000 2.848 284 W HA -0.088 4.571 4.660 -0.003 0.000 0.241 284 W C 0.625 176.764 176.519 -0.633 0.000 1.289 284 W CA 0.586 57.151 57.345 -1.299 0.000 1.396 284 W CB -1.560 27.152 29.460 -1.247 0.000 1.138 284 W HN 0.336 nan 8.180 nan 0.000 0.677 285 H N 1.130 119.756 119.070 -0.740 0.000 2.525 285 H HA 0.086 4.640 4.556 -0.003 0.000 0.275 285 H C 1.644 176.825 175.328 -0.246 0.000 0.984 285 H CA 1.255 56.925 56.048 -0.629 0.000 1.264 285 H CB -0.457 28.939 29.762 -0.610 0.000 1.432 285 H HN 0.117 nan 8.280 nan 0.000 0.549 286 R N 1.663 122.123 120.500 -0.066 0.000 2.484 286 R HA 0.331 4.670 4.340 -0.003 0.000 0.293 286 R C 1.587 177.927 176.300 0.067 0.000 1.023 286 R CA 0.590 56.694 56.100 0.007 0.000 1.037 286 R CB -0.726 29.583 30.300 0.014 0.000 0.951 286 R HN 0.384 nan 8.270 nan 0.000 0.418 287 A N 2.315 125.172 122.820 0.062 0.000 1.929 287 A HA -0.268 4.050 4.320 -0.003 0.000 0.221 287 A C 1.666 179.322 177.584 0.120 0.000 1.211 287 A CA 2.300 54.391 52.037 0.089 0.000 0.657 287 A CB -0.248 18.785 19.000 0.055 0.000 0.827 287 A HN 0.970 nan 8.150 nan 0.000 0.462 288 E N -1.112 119.139 120.200 0.086 0.000 2.437 288 E HA 0.164 4.513 4.350 -0.003 0.000 0.189 288 E C 1.070 177.712 176.600 0.070 0.000 1.054 288 E CA 0.639 57.082 56.400 0.071 0.000 0.874 288 E CB -0.780 28.928 29.700 0.014 0.000 1.011 288 E HN 0.826 nan 8.360 nan 0.000 0.474 289 H N 0.571 119.643 119.070 0.003 0.000 2.253 289 H HA -0.149 4.406 4.556 -0.003 0.000 0.296 289 H C 0.989 176.251 175.328 -0.110 0.000 1.074 289 H CA 2.084 58.074 56.048 -0.098 0.000 1.263 289 H CB -0.237 29.406 29.762 -0.198 0.000 1.363 289 H HN 0.192 nan 8.280 nan 0.000 0.489 290 F N -0.315 119.653 119.950 0.030 0.000 2.075 290 F HA -0.143 4.383 4.527 -0.003 0.000 0.297 290 F C 2.505 178.294 175.800 -0.017 0.000 1.113 290 F CA 0.889 58.886 58.000 -0.005 0.000 1.218 290 F CB -0.874 38.251 39.000 0.208 0.000 0.984 290 F HN 0.206 nan 8.300 nan 0.000 0.472 291 L N 0.179 121.542 121.223 0.233 0.000 2.129 291 L HA -0.260 4.078 4.340 -0.003 0.000 0.212 291 L C 2.314 179.242 176.870 0.097 0.000 1.087 291 L CA 1.729 56.662 54.840 0.154 0.000 0.757 291 L CB -1.065 41.062 42.059 0.113 0.000 0.896 291 L HN 0.251 nan 8.230 nan 0.000 0.434 292 Q N -1.414 118.391 119.800 0.008 0.000 2.079 292 Q HA -0.172 4.166 4.340 -0.003 0.000 0.200 292 Q C 2.330 178.345 176.000 0.025 0.000 0.974 292 Q CA 1.254 57.054 55.803 -0.004 0.000 0.840 292 Q CB -0.014 28.666 28.738 -0.096 0.000 0.898 292 Q HN 0.456 nan 8.270 nan 0.000 0.430 293 R N -0.310 120.092 120.500 -0.164 0.000 2.105 293 R HA -0.101 4.237 4.340 -0.003 0.000 0.239 293 R C 2.403 178.699 176.300 -0.006 0.000 1.135 293 R CA 1.416 57.354 56.100 -0.270 0.000 0.967 293 R CB -0.215 29.598 30.300 -0.811 0.000 0.861 293 R HN 0.146 nan 8.270 nan 0.000 0.442 294 S N 0.535 116.326 115.700 0.152 0.000 2.348 294 S HA -0.197 4.272 4.470 -0.003 0.000 0.221 294 S C 1.637 176.349 174.600 0.186 0.000 1.033 294 S CA 1.323 59.670 58.200 0.245 0.000 1.010 294 S CB -0.554 62.796 63.200 0.250 0.000 0.891 294 S HN 0.402 nan 8.310 nan 0.000 0.442 295 Y N 1.740 122.072 120.300 0.053 0.000 2.096 295 Y HA -0.353 4.196 4.550 -0.003 0.000 0.278 295 Y C 2.532 178.433 175.900 0.002 0.000 1.192 295 Y CA 1.280 59.395 58.100 0.025 0.000 1.143 295 Y CB -1.047 37.412 38.460 -0.002 0.000 0.963 295 Y HN 0.280 nan 8.280 nan 0.000 0.505 296 c N 0.356 118.892 118.600 -0.106 0.000 2.425 296 c HA -0.186 4.382 4.570 -0.003 0.000 0.277 296 c C 2.827 176.771 174.090 -0.243 0.000 1.280 296 c CA 1.238 57.423 56.329 -0.240 0.000 1.744 296 c CB -1.438 41.001 42.510 -0.118 0.000 1.989 296 c HN 0.667 nan 8.230 nan 0.000 0.491 297 I N 1.270 121.795 120.570 -0.076 0.000 2.179 297 I HA -0.214 3.955 4.170 -0.003 0.000 0.242 297 I C 2.228 178.343 176.117 -0.003 0.000 1.088 297 I CA 1.463 62.762 61.300 -0.002 0.000 1.357 297 I CB -0.666 37.457 38.000 0.205 0.000 1.051 297 I HN 0.456 nan 8.210 nan 0.000 0.409 298 N N 0.903 119.616 118.700 0.022 0.000 2.084 298 N HA -0.156 4.582 4.740 -0.003 0.000 0.190 298 N C 1.845 177.290 175.510 -0.109 0.000 1.030 298 N CA 1.112 54.184 53.050 0.037 0.000 0.849 298 N CB -0.242 38.262 38.487 0.029 0.000 1.012 298 N HN 0.278 nan 8.380 nan 0.000 0.423 299 K N 1.333 121.545 120.400 -0.314 0.000 2.057 299 K HA -0.008 4.310 4.320 -0.003 0.000 0.207 299 K C 2.248 178.689 176.600 -0.266 0.000 1.049 299 K CA 0.508 56.585 56.287 -0.350 0.000 0.931 299 K CB -0.558 31.602 32.500 -0.567 0.000 0.714 299 K HN 0.216 nan 8.250 nan 0.000 0.440 300 L N 0.514 121.537 121.223 -0.335 0.000 2.046 300 L HA -0.180 4.158 4.340 -0.003 0.000 0.208 300 L C 2.416 179.228 176.870 -0.097 0.000 1.077 300 L CA 0.780 55.383 54.840 -0.394 0.000 0.747 300 L CB -0.452 41.011 42.059 -0.994 0.000 0.896 300 L HN -0.092 nan 8.230 nan 0.000 0.432 301 V N 0.351 120.270 119.914 0.008 0.000 2.392 301 V HA -0.300 3.818 4.120 -0.003 0.000 0.249 301 V C 2.250 178.429 176.094 0.140 0.000 1.059 301 V CA 2.125 64.560 62.300 0.224 0.000 1.051 301 V CB -0.707 31.275 31.823 0.265 0.000 0.658 301 V HN 0.551 nan 8.190 nan 0.000 0.455 302 N N 0.588 119.307 118.700 0.032 0.000 2.135 302 N HA -0.096 4.642 4.740 -0.003 0.000 0.186 302 N C 1.607 177.091 175.510 -0.044 0.000 1.027 302 N CA 1.619 54.667 53.050 -0.003 0.000 0.849 302 N CB -0.306 38.155 38.487 -0.043 0.000 1.002 302 N HN 0.456 nan 8.380 nan 0.000 0.425 303 I N -0.683 119.807 120.570 -0.134 0.000 2.530 303 I HA -0.247 3.922 4.170 -0.003 0.000 0.257 303 I C 0.787 176.723 176.117 -0.303 0.000 1.179 303 I CA 1.049 62.188 61.300 -0.268 0.000 1.440 303 I CB -0.188 37.546 38.000 -0.443 0.000 1.087 303 I HN 0.226 nan 8.210 nan 0.000 0.440 304 Y N -0.500 119.789 120.300 -0.019 0.000 2.481 304 Y HA 0.128 4.676 4.550 -0.003 0.000 0.247 304 Y C 0.432 176.346 175.900 0.024 0.000 1.151 304 Y CA -0.805 57.306 58.100 0.018 0.000 1.238 304 Y CB -0.068 38.443 38.460 0.086 0.000 1.179 304 Y HN 0.085 nan 8.280 nan 0.000 0.524 305 D N 0.850 121.333 120.400 0.138 0.000 2.803 305 D HA 0.001 4.639 4.640 -0.003 0.000 0.233 305 D C 0.095 176.461 176.300 0.110 0.000 1.182 305 D CA 1.710 55.767 54.000 0.097 0.000 0.726 305 D CB -0.944 39.894 40.800 0.062 0.000 0.987 305 D HN 0.677 nan 8.370 nan 0.000 0.412 306 G N 0.128 109.009 108.800 0.136 0.000 2.337 306 G HA2 0.329 4.288 3.960 -0.003 0.000 0.310 306 G HA3 0.329 4.288 3.960 -0.003 0.000 0.310 306 G C -1.251 173.699 174.900 0.083 0.000 1.534 306 G CA -0.444 44.715 45.100 0.098 0.000 0.982 306 G HN 0.231 nan 8.290 nan 0.000 0.672 307 M N 2.691 122.279 119.600 -0.020 0.000 2.103 307 M HA 0.341 4.819 4.480 -0.003 0.000 0.350 307 M C -0.979 175.082 176.300 -0.399 0.000 1.100 307 M CA -2.764 52.385 55.300 -0.252 0.000 1.042 307 M CB 0.911 33.259 32.600 -0.420 0.000 1.368 307 M HN 0.510 nan 8.290 nan 0.000 0.404 308 P HA -0.018 nan 4.420 nan 0.000 0.217 308 P C 0.264 177.204 177.300 -0.600 0.000 1.154 308 P CA 0.403 63.190 63.100 -0.521 0.000 0.841 308 P CB 0.187 31.563 31.700 -0.539 0.000 0.788 309 L N 0.652 121.343 121.223 -0.886 0.000 2.667 309 L HA -0.088 4.250 4.340 -0.003 0.000 0.296 309 L C 0.764 177.313 176.870 -0.535 0.000 1.252 309 L CA 0.964 55.371 54.840 -0.723 0.000 0.891 309 L CB -0.484 41.057 42.059 -0.864 0.000 1.141 309 L HN 0.059 nan 8.230 nan 0.000 0.501 310 K N 3.118 123.280 120.400 -0.397 0.000 2.324 310 K HA 0.427 4.746 4.320 -0.003 0.000 0.253 310 K C -1.148 175.272 176.600 -0.301 0.000 0.932 310 K CA -0.929 55.158 56.287 -0.334 0.000 0.799 310 K CB 1.831 34.205 32.500 -0.211 0.000 1.154 310 K HN 0.133 nan 8.250 nan 0.000 0.425 311 Y N 0.723 120.949 120.300 -0.124 0.000 2.397 311 Y HA 0.172 4.721 4.550 -0.003 0.000 0.335 311 Y C 0.862 176.582 175.900 -0.300 0.000 1.213 311 Y CA 0.223 58.198 58.100 -0.209 0.000 1.391 311 Y CB 1.275 39.632 38.460 -0.171 0.000 1.293 311 Y HN 0.429 nan 8.280 nan 0.000 0.557 312 S N 1.524 117.016 115.700 -0.346 0.000 2.540 312 S HA 0.365 4.834 4.470 -0.003 0.000 0.275 312 S C -0.317 173.921 174.600 -0.603 0.000 1.123 312 S CA -0.907 56.990 58.200 -0.505 0.000 0.907 312 S CB 0.567 63.371 63.200 -0.660 0.000 1.081 312 S HN 0.762 nan 8.310 nan 0.000 0.476 313 N N 3.665 122.239 118.700 -0.209 0.000 2.200 313 N HA 0.205 4.943 4.740 -0.003 0.000 0.224 313 N C -0.426 175.183 175.510 0.165 0.000 1.179 313 N CA -0.239 52.810 53.050 -0.002 0.000 0.877 313 N CB -0.202 38.281 38.487 -0.007 0.000 1.072 313 N HN 0.556 nan 8.380 nan 0.000 0.519 314 I N 1.375 122.060 120.570 0.193 0.000 2.452 314 I HA 0.152 4.321 4.170 -0.003 0.000 0.287 314 I C 0.115 176.433 176.117 0.335 0.000 1.079 314 I CA -0.058 61.371 61.300 0.215 0.000 1.387 314 I CB 0.773 38.843 38.000 0.116 0.000 1.404 314 I HN 0.068 nan 8.210 nan 0.000 0.522 315 M N 8.150 127.878 119.600 0.213 0.000 2.134 315 M HA 0.511 4.989 4.480 -0.003 0.000 0.310 315 M C -1.230 175.084 176.300 0.023 0.000 0.966 315 M CA -0.426 54.954 55.300 0.134 0.000 0.922 315 M CB 1.150 33.858 32.600 0.181 0.000 1.537 315 M HN 0.438 nan 8.290 nan 0.000 0.424 316 I N 3.448 123.981 120.570 -0.062 0.000 2.331 316 I HA 0.369 4.538 4.170 -0.003 0.000 0.292 316 I C -0.250 175.933 176.117 0.110 0.000 0.998 316 I CA -0.238 61.086 61.300 0.040 0.000 1.267 316 I CB 1.805 39.826 38.000 0.035 0.000 1.386 316 I HN 0.671 nan 8.210 nan 0.000 0.476 317 S N 4.573 120.386 115.700 0.188 0.000 2.638 317 S HA 0.347 4.815 4.470 -0.003 0.000 0.302 317 S C -0.645 174.035 174.600 0.134 0.000 1.096 317 S CA -0.692 57.603 58.200 0.158 0.000 0.953 317 S CB 1.988 65.229 63.200 0.069 0.000 1.107 317 S HN 0.572 nan 8.310 nan 0.000 0.503 318 Q N 1.335 120.961 119.800 -0.291 0.000 2.307 318 Q HA 0.271 4.610 4.340 -0.003 0.000 0.259 318 Q C -1.109 174.844 176.000 -0.078 0.000 0.998 318 Q CA -0.386 55.042 55.803 -0.624 0.000 0.923 318 Q CB 0.249 28.309 28.738 -1.130 0.000 1.196 318 Q HN 0.578 nan 8.270 nan 0.000 0.416 319 F N 4.285 124.195 119.950 -0.067 0.000 2.571 319 F HA 0.223 4.748 4.527 -0.003 0.000 0.390 319 F C 1.185 176.960 175.800 -0.042 0.000 1.043 319 F CA 1.586 59.570 58.000 -0.027 0.000 1.164 319 F CB 0.058 39.053 39.000 -0.009 0.000 1.049 319 F HN 0.829 nan 8.300 nan 0.000 0.552 320 G N 4.792 113.250 108.800 -0.569 0.000 2.141 320 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.242 320 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.242 320 G C -0.424 174.425 174.900 -0.086 0.000 0.982 320 G CA 0.025 44.831 45.100 -0.490 0.000 0.662 320 G HN 0.809 nan 8.290 nan 0.000 0.527 321 F N 1.910 121.737 119.950 -0.205 0.000 2.577 321 F HA 0.596 5.121 4.527 -0.003 0.000 0.344 321 F C -2.357 173.372 175.800 -0.118 0.000 1.145 321 F CA -2.524 55.392 58.000 -0.140 0.000 0.996 321 F CB 1.947 40.837 39.000 -0.184 0.000 1.248 321 F HN -0.064 nan 8.300 nan 0.000 0.447 322 P HA 0.028 nan 4.420 nan 0.000 0.273 322 P C -1.052 176.155 177.300 -0.155 0.000 1.250 322 P CA -0.065 62.754 63.100 -0.468 0.000 0.793 322 P CB 0.341 31.831 31.700 -0.350 0.000 1.011 323 Y N 1.631 121.818 120.300 -0.189 0.000 2.904 323 Y HA 0.059 4.608 4.550 -0.002 0.000 0.336 323 Y C 1.258 177.111 175.900 -0.077 0.000 1.263 323 Y CA 0.982 59.015 58.100 -0.111 0.000 1.547 323 Y CB -0.617 37.797 38.460 -0.077 0.000 1.272 323 Y HN 0.699 nan 8.280 nan 0.000 0.596 324 A N 3.867 126.325 122.820 -0.603 0.000 2.783 324 A HA -0.345 3.973 4.320 -0.003 0.000 0.292 324 A C 1.213 178.727 177.584 -0.116 0.000 1.495 324 A CA 1.182 53.026 52.037 -0.323 0.000 0.787 324 A CB -2.387 16.334 19.000 -0.465 0.000 1.017 324 A HN 0.965 nan 8.150 nan 0.000 0.516 325 N N 0.532 119.186 118.700 -0.076 0.000 2.461 325 N HA -0.085 4.654 4.740 -0.003 0.000 0.188 325 N C 1.133 176.640 175.510 -0.005 0.000 1.134 325 N CA 1.176 54.189 53.050 -0.062 0.000 0.878 325 N CB -0.580 37.863 38.487 -0.072 0.000 0.972 325 N HN 0.918 nan 8.380 nan 0.000 0.456 326 H N -1.744 117.232 119.070 -0.157 0.000 2.547 326 H HA 0.239 4.793 4.556 -0.003 0.000 0.272 326 H C 0.764 176.080 175.328 -0.019 0.000 0.971 326 H CA 0.531 56.558 56.048 -0.035 0.000 1.245 326 H CB -0.551 29.223 29.762 0.021 0.000 1.440 326 H HN 0.286 nan 8.280 nan 0.000 0.540 327 K N 0.000 119.991 120.400 -0.681 0.000 2.780 327 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 327 K CA 0.000 55.991 56.287 -0.494 0.000 0.838 327 K CB 0.000 32.178 32.500 -0.537 0.000 1.064 327 K HN 0.000 nan 8.250 nan 0.000 0.543