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 1b09_1_B DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.001 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 2 T N 0.137 114.700 114.554 0.015 0.000 2.792 2 T HA 0.382 4.732 4.350 -0.000 0.000 0.280 2 T C -0.610 174.054 174.700 -0.061 0.000 0.990 2 T CA -0.801 61.303 62.100 0.006 0.000 0.960 2 T CB 1.352 70.280 68.868 0.101 0.000 0.939 2 T HN 0.278 nan 8.240 nan 0.000 0.439 3 D N 3.540 123.904 120.400 -0.061 0.000 2.435 3 D HA 0.110 4.750 4.640 -0.000 0.000 0.230 3 D C 0.716 176.934 176.300 -0.136 0.000 1.215 3 D CA -0.534 53.417 54.000 -0.082 0.000 0.947 3 D CB 0.331 41.109 40.800 -0.036 0.000 1.048 3 D HN 0.260 nan 8.370 nan 0.000 0.512 4 M N 1.576 120.983 119.600 -0.322 0.000 2.704 4 M HA 0.007 4.487 4.480 -0.000 0.000 0.215 4 M C 0.636 176.881 176.300 -0.092 0.000 1.156 4 M CA 0.107 55.131 55.300 -0.460 0.000 1.002 4 M CB -1.370 30.409 32.600 -1.368 0.000 1.781 4 M HN 0.169 nan 8.290 nan 0.000 0.486 5 S N 1.698 117.417 115.700 0.031 0.000 2.555 5 S HA 0.085 4.555 4.470 -0.000 0.000 0.293 5 S C 0.915 175.589 174.600 0.124 0.000 1.248 5 S CA 0.271 58.564 58.200 0.155 0.000 1.096 5 S CB 0.056 63.305 63.200 0.082 0.000 0.881 5 S HN 0.485 nan 8.310 nan 0.000 0.498 6 R N 1.069 121.676 120.500 0.179 0.000 3.822 6 R HA -0.093 4.247 4.340 -0.000 0.000 0.366 6 R C -0.668 175.653 176.300 0.034 0.000 1.137 6 R CA 0.848 56.992 56.100 0.074 0.000 0.933 6 R CB -2.027 28.288 30.300 0.025 0.000 1.522 6 R HN 0.654 nan 8.270 nan 0.000 0.519 7 K N -0.510 119.966 120.400 0.127 0.000 2.400 7 K HA 0.856 5.176 4.320 -0.000 0.000 0.246 7 K C -0.802 175.870 176.600 0.120 0.000 0.995 7 K CA -0.091 56.226 56.287 0.050 0.000 0.840 7 K CB 2.318 34.812 32.500 -0.010 0.000 1.293 7 K HN 0.171 nan 8.250 nan 0.000 0.445 8 A N 1.050 123.886 122.820 0.027 0.000 2.539 8 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 8 A C -1.597 176.065 177.584 0.131 0.000 1.073 8 A CA -0.708 51.397 52.037 0.115 0.000 0.700 8 A CB 0.546 19.585 19.000 0.065 0.000 1.296 8 A HN 0.465 nan 8.150 nan 0.000 0.405 9 F N 1.136 121.279 119.950 0.322 0.000 2.506 9 F HA 0.393 4.920 4.527 -0.000 0.000 0.371 9 F C 0.738 176.680 175.800 0.237 0.000 1.078 9 F CA -0.338 57.775 58.000 0.188 0.000 1.195 9 F CB 1.381 40.530 39.000 0.248 0.000 1.099 9 F HN 0.322 nan 8.300 nan 0.000 0.548 10 V N 6.322 126.422 119.914 0.310 0.000 2.347 10 V HA 0.476 4.596 4.120 -0.000 0.000 0.280 10 V C -1.027 175.189 176.094 0.204 0.000 1.021 10 V CA -0.660 61.822 62.300 0.304 0.000 0.847 10 V CB 0.297 32.246 31.823 0.210 0.000 0.990 10 V HN 0.440 nan 8.190 nan 0.000 0.444 11 F N 8.448 128.510 119.950 0.188 0.000 2.334 11 F HA 0.522 5.049 4.527 -0.000 0.000 0.365 11 F C -1.648 174.217 175.800 0.108 0.000 1.124 11 F CA -2.473 55.611 58.000 0.141 0.000 1.166 11 F CB 1.164 40.218 39.000 0.090 0.000 1.355 11 F HN 0.410 nan 8.300 nan 0.000 0.532 12 P HA -0.020 nan 4.420 nan 0.000 0.230 12 P C -0.611 176.755 177.300 0.110 0.000 1.168 12 P CA 0.762 63.948 63.100 0.142 0.000 0.793 12 P CB 0.278 32.020 31.700 0.070 0.000 0.851 13 K N -0.998 119.486 120.400 0.140 0.000 2.508 13 K HA 0.403 4.723 4.320 -0.000 0.000 0.260 13 K C -0.750 175.911 176.600 0.102 0.000 0.949 13 K CA -1.010 55.335 56.287 0.097 0.000 0.834 13 K CB 1.769 34.317 32.500 0.080 0.000 1.365 13 K HN -0.273 nan 8.250 nan 0.000 0.437 14 E N 1.675 121.918 120.200 0.072 0.000 2.417 14 E HA 0.048 4.398 4.350 -0.000 0.000 0.261 14 E C -0.751 175.898 176.600 0.081 0.000 1.000 14 E CA 0.253 56.694 56.400 0.069 0.000 0.919 14 E CB 0.546 30.279 29.700 0.055 0.000 0.955 14 E HN 0.686 nan 8.360 nan 0.000 0.455 15 S N 2.868 118.622 115.700 0.091 0.000 2.757 15 S HA 0.237 4.707 4.470 -0.000 0.000 0.285 15 S C -0.443 174.226 174.600 0.115 0.000 1.196 15 S CA -0.615 57.646 58.200 0.101 0.000 0.856 15 S CB 1.419 64.684 63.200 0.109 0.000 1.212 15 S HN 0.491 nan 8.310 nan 0.000 0.516 16 D N -0.675 119.807 120.400 0.138 0.000 2.500 16 D HA 0.285 4.925 4.640 -0.000 0.000 0.217 16 D C 1.040 177.509 176.300 0.281 0.000 1.159 16 D CA 1.010 55.125 54.000 0.191 0.000 0.828 16 D CB 0.839 41.734 40.800 0.159 0.000 1.039 16 D HN 0.675 nan 8.370 nan 0.000 0.512 17 T N -4.074 110.613 114.554 0.223 0.000 3.131 17 T HA 0.261 4.611 4.350 -0.000 0.000 0.283 17 T C 0.442 175.241 174.700 0.166 0.000 0.906 17 T CA -0.321 61.929 62.100 0.249 0.000 0.882 17 T CB 0.270 69.230 68.868 0.152 0.000 1.208 17 T HN -0.186 nan 8.240 nan 0.000 0.561 18 S N 2.381 118.161 115.700 0.134 0.000 2.499 18 S HA 0.741 5.211 4.470 -0.000 0.000 0.279 18 S C -0.945 173.773 174.600 0.196 0.000 1.219 18 S CA -0.695 57.538 58.200 0.055 0.000 1.062 18 S CB 0.305 63.561 63.200 0.095 0.000 0.978 18 S HN 0.645 nan 8.310 nan 0.000 0.489 19 Y N -0.510 119.798 120.300 0.013 0.000 2.788 19 Y HA 0.766 5.316 4.550 -0.000 0.000 0.335 19 Y C -1.729 174.141 175.900 -0.051 0.000 1.287 19 Y CA -1.434 56.700 58.100 0.058 0.000 1.068 19 Y CB 0.525 38.907 38.460 -0.130 0.000 1.340 19 Y HN 0.272 nan 8.280 nan 0.000 0.449 20 V N 1.237 121.334 119.914 0.306 0.000 2.656 20 V HA 0.581 4.701 4.120 -0.000 0.000 0.307 20 V C -0.622 175.631 176.094 0.265 0.000 1.051 20 V CA -0.738 61.629 62.300 0.110 0.000 0.893 20 V CB 1.684 33.376 31.823 -0.218 0.000 0.999 20 V HN 0.793 nan 8.190 nan 0.000 0.426 21 S N 4.380 120.233 115.700 0.256 0.000 2.429 21 S HA 0.629 5.099 4.470 -0.000 0.000 0.302 21 S C -0.584 174.131 174.600 0.191 0.000 1.115 21 S CA -0.500 57.811 58.200 0.185 0.000 1.095 21 S CB 0.448 63.757 63.200 0.181 0.000 0.987 21 S HN 0.437 nan 8.310 nan 0.000 0.474 22 L N 5.260 126.578 121.223 0.159 0.000 2.331 22 L HA 0.437 4.777 4.340 -0.000 0.000 0.278 22 L C 0.401 177.347 176.870 0.127 0.000 1.106 22 L CA 0.162 55.118 54.840 0.193 0.000 0.824 22 L CB 0.676 42.864 42.059 0.215 0.000 1.142 22 L HN 0.495 nan 8.230 nan 0.000 0.443 23 K N 3.386 123.868 120.400 0.138 0.000 2.263 23 K HA 0.641 4.961 4.320 -0.000 0.000 0.272 23 K C -0.577 176.086 176.600 0.105 0.000 1.033 23 K CA -0.377 55.968 56.287 0.096 0.000 0.884 23 K CB 1.687 34.234 32.500 0.077 0.000 1.107 23 K HN 0.620 nan 8.250 nan 0.000 0.460 24 A N 4.627 127.507 122.820 0.101 0.000 2.271 24 A HA 0.406 4.726 4.320 -0.000 0.000 0.317 24 A C -1.961 175.685 177.584 0.104 0.000 1.245 24 A CA -1.432 50.677 52.037 0.120 0.000 0.857 24 A CB 0.374 19.470 19.000 0.161 0.000 1.175 24 A HN 0.388 nan 8.150 nan 0.000 0.512 25 P HA 0.112 nan 4.420 nan 0.000 0.238 25 P C -0.395 176.960 177.300 0.091 0.000 1.714 25 P CA -0.153 62.995 63.100 0.082 0.000 0.908 25 P CB -0.382 31.360 31.700 0.070 0.000 1.893 26 L N 1.556 122.842 121.223 0.106 0.000 2.439 26 L HA 0.152 4.492 4.340 -0.000 0.000 0.269 26 L C 1.672 178.600 176.870 0.096 0.000 1.179 26 L CA 1.108 56.018 54.840 0.117 0.000 0.828 26 L CB 0.243 42.389 42.059 0.144 0.000 1.106 26 L HN 0.218 nan 8.230 nan 0.000 0.467 27 T N -1.992 112.620 114.554 0.096 0.000 3.417 27 T HA 0.216 4.566 4.350 -0.000 0.000 0.279 27 T C 0.582 175.329 174.700 0.079 0.000 0.918 27 T CA -0.449 61.698 62.100 0.078 0.000 1.005 27 T CB 0.378 69.288 68.868 0.070 0.000 1.212 27 T HN 0.213 nan 8.240 nan 0.000 0.510 28 K N 3.027 123.482 120.400 0.092 0.000 2.130 28 K HA 0.547 4.867 4.320 -0.000 0.000 0.268 28 K C -2.636 174.031 176.600 0.112 0.000 0.983 28 K CA -2.249 54.094 56.287 0.093 0.000 0.893 28 K CB 1.324 33.882 32.500 0.096 0.000 1.066 28 K HN 0.242 nan 8.250 nan 0.000 0.450 29 P HA 0.051 nan 4.420 nan 0.000 0.270 29 P C -0.399 176.993 177.300 0.154 0.000 1.223 29 P CA -0.550 62.621 63.100 0.118 0.000 0.785 29 P CB 0.437 32.188 31.700 0.084 0.000 0.923 30 L N 2.698 124.036 121.223 0.193 0.000 2.331 30 L HA 0.186 4.526 4.340 -0.000 0.000 0.278 30 L C 1.528 178.612 176.870 0.356 0.000 1.106 30 L CA 0.539 55.548 54.840 0.283 0.000 0.824 30 L CB 0.162 42.407 42.059 0.311 0.000 1.142 30 L HN 0.389 nan 8.230 nan 0.000 0.443 31 K N 2.138 122.727 120.400 0.316 0.000 2.374 31 K HA 0.519 4.839 4.320 -0.000 0.000 0.202 31 K C -0.299 176.384 176.600 0.137 0.000 1.040 31 K CA 0.110 56.550 56.287 0.255 0.000 1.085 31 K CB 1.336 33.910 32.500 0.124 0.000 0.873 31 K HN 0.646 nan 8.250 nan 0.000 0.539 32 A N 1.056 124.060 122.820 0.306 0.000 2.590 32 A HA 0.594 4.914 4.320 -0.000 0.000 0.294 32 A C -1.519 176.314 177.584 0.414 0.000 1.046 32 A CA -0.897 51.264 52.037 0.206 0.000 0.684 32 A CB 0.670 19.668 19.000 -0.002 0.000 1.279 32 A HN 0.137 nan 8.150 nan 0.000 0.415 33 F N -1.412 118.703 119.950 0.275 0.000 2.745 33 F HA 0.931 5.458 4.527 -0.000 0.000 0.316 33 F C -0.632 175.227 175.800 0.099 0.000 1.155 33 F CA -0.742 57.367 58.000 0.183 0.000 0.937 33 F CB 1.441 40.556 39.000 0.191 0.000 1.361 33 F HN 0.524 nan 8.300 nan 0.000 0.472 34 T N 1.733 116.500 114.554 0.355 0.000 3.109 34 T HA 0.564 4.914 4.350 -0.000 0.000 0.311 34 T C -1.747 173.119 174.700 0.277 0.000 1.011 34 T CA -0.643 61.555 62.100 0.164 0.000 1.026 34 T CB 1.405 70.198 68.868 -0.124 0.000 1.047 34 T HN 1.094 nan 8.240 nan 0.000 0.448 35 V N 2.552 122.537 119.914 0.119 0.000 2.680 35 V HA 0.869 4.989 4.120 -0.000 0.000 0.309 35 V C -0.940 175.051 176.094 -0.172 0.000 1.052 35 V CA -0.386 61.895 62.300 -0.030 0.000 0.908 35 V CB 1.108 32.756 31.823 -0.292 0.000 1.001 35 V HN 1.112 nan 8.190 nan 0.000 0.431 36 c N 6.646 125.170 118.600 -0.127 0.000 2.779 36 c HA 0.944 5.514 4.570 -0.000 0.000 0.314 36 c C -0.556 173.359 174.090 -0.291 0.000 1.231 36 c CA -0.801 55.354 56.329 -0.290 0.000 1.652 36 c CB 1.240 43.621 42.510 -0.215 0.000 2.198 36 c HN 1.190 nan 8.230 nan 0.000 0.483 37 L N -0.534 120.430 121.223 -0.433 0.000 2.947 37 L HA 0.552 4.892 4.340 -0.000 0.000 0.267 37 L C -1.752 174.891 176.870 -0.379 0.000 1.004 37 L CA -0.438 54.215 54.840 -0.312 0.000 0.937 37 L CB 1.190 43.144 42.059 -0.174 0.000 1.496 37 L HN 0.754 nan 8.230 nan 0.000 0.409 38 H N 0.849 119.736 119.070 -0.305 0.000 2.472 38 H HA 0.842 5.398 4.556 -0.000 0.000 0.335 38 H C -0.817 174.346 175.328 -0.275 0.000 1.136 38 H CA 0.535 56.251 56.048 -0.554 0.000 1.264 38 H CB 1.747 30.716 29.762 -1.323 0.000 1.486 38 H HN 0.585 nan 8.280 nan 0.000 0.517 39 F N 0.520 120.293 119.950 -0.296 0.000 2.779 39 F HA 0.506 5.033 4.527 -0.000 0.000 0.316 39 F C -2.421 173.484 175.800 0.176 0.000 1.164 39 F CA -1.122 56.880 58.000 0.003 0.000 0.924 39 F CB 1.450 40.486 39.000 0.060 0.000 1.348 39 F HN 0.429 nan 8.300 nan 0.000 0.467 40 Y N 1.219 121.691 120.300 0.286 0.000 2.299 40 Y HA 0.588 5.138 4.550 -0.000 0.000 0.318 40 Y C -1.163 174.822 175.900 0.142 0.000 1.205 40 Y CA -0.679 57.506 58.100 0.141 0.000 1.106 40 Y CB 1.326 39.968 38.460 0.303 0.000 1.246 40 Y HN 1.138 nan 8.280 nan 0.000 0.415 41 T N 3.397 118.039 114.554 0.147 0.000 2.769 41 T HA 0.418 4.768 4.350 -0.000 0.000 0.306 41 T C -0.544 174.089 174.700 -0.113 0.000 1.400 41 T CA -0.423 61.605 62.100 -0.121 0.000 1.007 41 T CB 1.638 70.392 68.868 -0.191 0.000 1.392 41 T HN 0.656 nan 8.240 nan 0.000 0.500 42 E N 1.153 121.268 120.200 -0.142 0.000 2.548 42 E HA 0.199 4.549 4.350 -0.000 0.000 0.206 42 E C 0.940 177.512 176.600 -0.047 0.000 1.005 42 E CA -0.135 56.221 56.400 -0.074 0.000 0.951 42 E CB 0.381 30.039 29.700 -0.069 0.000 1.035 42 E HN 0.268 nan 8.360 nan 0.000 0.470 43 L N 0.423 121.589 121.223 -0.096 0.000 2.395 43 L HA -0.024 4.316 4.340 -0.000 0.000 0.218 43 L C 1.947 178.914 176.870 0.163 0.000 1.130 43 L CA 1.323 56.160 54.840 -0.005 0.000 0.826 43 L CB -0.169 41.810 42.059 -0.133 0.000 0.941 43 L HN 0.008 nan 8.230 nan 0.000 0.451 44 S N -0.865 114.899 115.700 0.106 0.000 2.419 44 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 44 S C 1.946 176.763 174.600 0.362 0.000 1.019 44 S CA 1.394 59.674 58.200 0.133 0.000 0.982 44 S CB -0.277 62.695 63.200 -0.380 0.000 0.789 44 S HN 0.683 nan 8.310 nan 0.000 0.490 45 S N 0.650 116.474 115.700 0.208 0.000 2.503 45 S HA 0.012 4.482 4.470 -0.000 0.000 0.215 45 S C 1.835 176.534 174.600 0.166 0.000 1.003 45 S CA 0.659 58.975 58.200 0.193 0.000 0.910 45 S CB -0.364 62.909 63.200 0.122 0.000 0.790 45 S HN 0.680 nan 8.310 nan 0.000 0.514 46 T N 1.003 115.653 114.554 0.161 0.000 2.904 46 T HA 0.249 4.599 4.350 -0.000 0.000 0.243 46 T C 0.805 175.600 174.700 0.158 0.000 1.024 46 T CA 0.057 62.236 62.100 0.132 0.000 1.158 46 T CB -0.277 68.652 68.868 0.101 0.000 0.867 46 T HN 0.670 nan 8.240 nan 0.000 0.429 47 R N -0.097 120.530 120.500 0.212 0.000 2.885 47 R HA 0.765 5.104 4.340 -0.000 0.000 0.260 47 R C 0.011 176.513 176.300 0.337 0.000 1.107 47 R CA -1.046 55.190 56.100 0.226 0.000 0.978 47 R CB 0.732 31.142 30.300 0.182 0.000 1.227 47 R HN 0.247 nan 8.270 nan 0.000 0.473 48 G N -0.584 108.359 108.800 0.238 0.000 2.502 48 G HA2 0.599 4.559 3.960 -0.000 0.000 0.305 48 G HA3 0.599 4.559 3.960 -0.000 0.000 0.305 48 G C -1.364 173.570 174.900 0.056 0.000 1.190 48 G CA -0.675 44.487 45.100 0.104 0.000 0.933 48 G HN 0.659 nan 8.290 nan 0.000 0.503 49 Y N -2.635 117.444 120.300 -0.367 0.000 2.677 49 Y HA 0.728 5.278 4.550 -0.000 0.000 0.334 49 Y C -0.405 174.955 175.900 -0.900 0.000 1.196 49 Y CA -1.484 56.350 58.100 -0.444 0.000 1.059 49 Y CB 0.975 39.320 38.460 -0.192 0.000 1.315 49 Y HN 0.532 nan 8.280 nan 0.000 0.455 50 S N 0.964 116.538 115.700 -0.210 0.000 2.508 50 S HA 0.570 5.040 4.470 -0.000 0.000 0.284 50 S C 0.500 175.108 174.600 0.013 0.000 1.192 50 S CA -0.747 57.412 58.200 -0.068 0.000 1.070 50 S CB 0.307 63.636 63.200 0.215 0.000 1.004 50 S HN 0.669 nan 8.310 nan 0.000 0.493 51 I N 2.159 122.755 120.570 0.043 0.000 3.526 51 I HA 0.332 4.502 4.170 -0.000 0.000 0.294 51 I C -0.213 176.011 176.117 0.178 0.000 1.229 51 I CA 0.437 61.740 61.300 0.005 0.000 1.408 51 I CB 0.229 38.157 38.000 -0.121 0.000 1.127 51 I HN 0.492 nan 8.210 nan 0.000 0.439 52 F N 1.289 121.269 119.950 0.051 0.000 2.991 52 F HA 0.426 4.952 4.527 -0.000 0.000 0.355 52 F C -0.708 175.154 175.800 0.104 0.000 1.262 52 F CA -0.496 57.552 58.000 0.081 0.000 1.127 52 F CB 1.471 40.527 39.000 0.093 0.000 1.447 52 F HN -0.325 nan 8.300 nan 0.000 0.584 53 S N 5.382 120.906 115.700 -0.294 0.000 2.437 53 S HA 0.475 4.945 4.470 -0.000 0.000 0.305 53 S C -1.660 172.761 174.600 -0.298 0.000 1.109 53 S CA -0.286 57.808 58.200 -0.176 0.000 1.099 53 S CB 0.648 63.779 63.200 -0.116 0.000 1.004 53 S HN 0.573 nan 8.310 nan 0.000 0.475 54 Y N 4.106 124.267 120.300 -0.232 0.000 2.447 54 Y HA 0.624 5.174 4.550 -0.000 0.000 0.325 54 Y C -0.298 175.533 175.900 -0.115 0.000 0.976 54 Y CA -0.564 57.418 58.100 -0.196 0.000 1.280 54 Y CB 0.605 39.017 38.460 -0.080 0.000 1.104 54 Y HN 0.749 nan 8.280 nan 0.000 0.486 55 A N 4.202 126.779 122.820 -0.406 0.000 2.317 55 A HA 0.794 5.114 4.320 -0.000 0.000 0.327 55 A C -0.544 176.934 177.584 -0.177 0.000 1.178 55 A CA -0.482 51.420 52.037 -0.225 0.000 0.817 55 A CB 0.878 19.736 19.000 -0.237 0.000 1.189 55 A HN 0.622 nan 8.150 nan 0.000 0.489 56 T N 2.338 116.939 114.554 0.078 0.000 2.887 56 T HA 0.302 4.652 4.350 -0.000 0.000 0.288 56 T C 1.205 176.065 174.700 0.266 0.000 1.021 56 T CA -0.821 61.430 62.100 0.251 0.000 1.000 56 T CB 1.638 70.599 68.868 0.155 0.000 1.034 56 T HN 0.706 nan 8.240 nan 0.000 0.467 57 K N 2.208 122.701 120.400 0.155 0.000 2.228 57 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 57 K C 1.806 178.416 176.600 0.016 0.000 1.045 57 K CA 1.303 57.578 56.287 -0.020 0.000 0.931 57 K CB 0.076 32.378 32.500 -0.330 0.000 0.727 57 K HN 0.421 nan 8.250 nan 0.000 0.458 58 R N 0.195 120.713 120.500 0.029 0.000 2.140 58 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 58 R C 0.379 176.713 176.300 0.056 0.000 1.059 58 R CA 0.523 56.644 56.100 0.035 0.000 1.000 58 R CB 0.482 30.804 30.300 0.036 0.000 0.910 58 R HN 0.072 nan 8.270 nan 0.000 0.455 59 Q N 0.338 120.188 119.800 0.082 0.000 2.304 59 Q HA 0.049 4.389 4.340 -0.000 0.000 0.270 59 Q C -0.714 175.324 176.000 0.064 0.000 1.035 59 Q CA -0.254 55.592 55.803 0.071 0.000 0.781 59 Q CB 2.093 30.888 28.738 0.095 0.000 1.261 59 Q HN 0.282 nan 8.270 nan 0.000 0.444 60 D N 1.347 121.767 120.400 0.033 0.000 2.194 60 D HA -0.090 4.550 4.640 -0.000 0.000 0.204 60 D C -0.187 176.114 176.300 0.001 0.000 0.964 60 D CA 0.753 54.763 54.000 0.016 0.000 0.846 60 D CB 0.343 41.145 40.800 0.004 0.000 0.962 60 D HN 0.212 nan 8.370 nan 0.000 0.490 61 N N 1.090 119.784 118.700 -0.010 0.000 3.234 61 N HA 0.071 4.811 4.740 -0.000 0.000 0.272 61 N C 0.532 176.031 175.510 -0.018 0.000 1.254 61 N CA -0.091 52.945 53.050 -0.024 0.000 1.087 61 N CB 1.476 39.920 38.487 -0.070 0.000 1.356 61 N HN 0.196 nan 8.380 nan 0.000 0.511 62 E N 1.180 121.421 120.200 0.067 0.000 2.016 62 E HA -0.007 4.343 4.350 -0.000 0.000 0.190 62 E C 0.311 176.910 176.600 -0.002 0.000 0.985 62 E CA 0.976 57.444 56.400 0.114 0.000 0.802 62 E CB 0.227 30.127 29.700 0.334 0.000 0.762 62 E HN 0.596 nan 8.360 nan 0.000 0.448 63 I N -0.278 120.326 120.570 0.057 0.000 2.468 63 I HA 0.461 4.631 4.170 -0.000 0.000 0.285 63 I C -1.819 174.346 176.117 0.080 0.000 1.039 63 I CA -1.061 60.190 61.300 -0.082 0.000 1.074 63 I CB 1.842 39.678 38.000 -0.272 0.000 1.228 63 I HN 0.024 nan 8.210 nan 0.000 0.436 64 L N 8.008 129.223 121.223 -0.012 0.000 2.404 64 L HA 0.649 4.989 4.340 -0.000 0.000 0.272 64 L C -1.485 175.505 176.870 0.200 0.000 0.980 64 L CA -0.241 54.674 54.840 0.124 0.000 0.836 64 L CB 1.427 43.516 42.059 0.050 0.000 1.238 64 L HN 0.649 nan 8.230 nan 0.000 0.408 65 I N 5.291 126.091 120.570 0.382 0.000 2.325 65 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 65 I C -0.954 175.424 176.117 0.435 0.000 1.019 65 I CA -0.110 61.469 61.300 0.466 0.000 1.302 65 I CB 0.950 39.217 38.000 0.446 0.000 1.401 65 I HN 0.515 nan 8.210 nan 0.000 0.485 66 F N 6.951 127.052 119.950 0.251 0.000 2.556 66 F HA 0.409 4.936 4.527 -0.000 0.000 0.314 66 F C -1.069 174.823 175.800 0.154 0.000 1.106 66 F CA -0.711 57.373 58.000 0.140 0.000 0.911 66 F CB 2.118 41.148 39.000 0.051 0.000 1.190 66 F HN 0.430 nan 8.300 nan 0.000 0.448 67 W N 6.563 127.481 121.300 -0.635 0.000 2.349 67 W HA 0.515 5.175 4.660 -0.000 0.000 0.309 67 W C -1.224 174.962 176.519 -0.554 0.000 1.083 67 W CA -0.754 56.238 57.345 -0.588 0.000 1.224 67 W CB 1.654 30.522 29.460 -0.988 0.000 1.256 67 W HN 0.622 nan 8.180 nan 0.000 0.461 68 S N 5.524 120.712 115.700 -0.853 0.000 2.437 68 S HA 0.274 4.744 4.470 -0.000 0.000 0.305 68 S C -0.295 173.728 174.600 -0.962 0.000 1.109 68 S CA -0.840 57.008 58.200 -0.587 0.000 1.099 68 S CB 2.088 65.154 63.200 -0.223 0.000 1.004 68 S HN 0.553 nan 8.310 nan 0.000 0.475 69 K N 1.621 121.757 120.400 -0.439 0.000 2.484 69 K HA -0.051 4.269 4.320 -0.000 0.000 0.280 69 K C -0.356 176.116 176.600 -0.213 0.000 1.013 69 K CA 0.786 56.971 56.287 -0.170 0.000 1.029 69 K CB 0.004 32.547 32.500 0.071 0.000 0.902 69 K HN 0.806 nan 8.250 nan 0.000 0.481 70 D N 1.445 121.752 120.400 -0.156 0.000 2.792 70 D HA -0.224 4.416 4.640 -0.000 0.000 0.192 70 D C 0.772 176.953 176.300 -0.198 0.000 1.007 70 D CA 1.797 55.726 54.000 -0.118 0.000 1.020 70 D CB -0.831 39.928 40.800 -0.068 0.000 1.089 70 D HN 0.600 nan 8.370 nan 0.000 0.438 71 I N -1.237 119.115 120.570 -0.363 0.000 3.393 71 I HA 0.466 4.636 4.170 -0.000 0.000 0.250 71 I C 1.588 177.434 176.117 -0.452 0.000 1.122 71 I CA 0.758 61.857 61.300 -0.335 0.000 1.484 71 I CB 0.360 38.183 38.000 -0.294 0.000 1.468 71 I HN 0.220 nan 8.210 nan 0.000 0.461 72 G N -0.310 107.990 108.800 -0.833 0.000 2.347 72 G HA2 0.063 4.023 3.960 -0.000 0.000 0.224 72 G HA3 0.063 4.023 3.960 -0.000 0.000 0.224 72 G C -1.718 172.670 174.900 -0.853 0.000 1.318 72 G CA -0.836 43.713 45.100 -0.917 0.000 1.016 72 G HN -0.039 nan 8.290 nan 0.000 0.469 73 Y N 0.846 121.087 120.300 -0.099 0.000 2.309 73 Y HA 0.584 5.134 4.550 -0.000 0.000 0.327 73 Y C 1.037 176.942 175.900 0.010 0.000 1.172 73 Y CA 0.296 58.415 58.100 0.033 0.000 1.280 73 Y CB 1.785 40.229 38.460 -0.027 0.000 1.234 73 Y HN 0.586 nan 8.280 nan 0.000 0.512 74 S N 4.439 120.317 115.700 0.297 0.000 2.640 74 S HA 0.453 4.923 4.470 -0.000 0.000 0.320 74 S C -1.430 173.388 174.600 0.363 0.000 1.097 74 S CA -0.610 57.731 58.200 0.235 0.000 1.092 74 S CB -0.146 63.138 63.200 0.140 0.000 0.988 74 S HN 0.467 nan 8.310 nan 0.000 0.470 75 F N 5.338 125.418 119.950 0.216 0.000 2.361 75 F HA 0.576 5.103 4.527 -0.000 0.000 0.364 75 F C 0.210 176.101 175.800 0.151 0.000 1.120 75 F CA -0.185 57.978 58.000 0.272 0.000 1.102 75 F CB 1.443 40.704 39.000 0.436 0.000 1.183 75 F HN 0.620 nan 8.300 nan 0.000 0.476 76 T N 5.579 119.862 114.554 -0.451 0.000 2.829 76 T HA 0.685 5.034 4.350 -0.000 0.000 0.280 76 T C -1.603 172.721 174.700 -0.626 0.000 0.999 76 T CA -0.655 61.184 62.100 -0.435 0.000 0.983 76 T CB 1.349 70.077 68.868 -0.233 0.000 0.968 76 T HN 0.684 nan 8.240 nan 0.000 0.446 77 V N 3.682 123.278 119.914 -0.531 0.000 2.709 77 V HA 0.736 4.856 4.120 -0.000 0.000 0.308 77 V C 0.801 176.596 176.094 -0.498 0.000 1.062 77 V CA 0.694 62.691 62.300 -0.504 0.000 0.901 77 V CB 0.922 32.369 31.823 -0.628 0.000 1.003 77 V HN 1.795 nan 8.190 nan 0.000 0.425 78 G N 3.907 112.439 108.800 -0.447 0.000 2.160 78 G HA2 0.050 4.010 3.960 -0.000 0.000 0.251 78 G HA3 0.050 4.010 3.960 -0.000 0.000 0.251 78 G C 1.567 176.264 174.900 -0.337 0.000 1.008 78 G CA 0.950 45.697 45.100 -0.589 0.000 0.724 78 G HN 2.701 nan 8.290 nan 0.000 0.514 79 G N -2.117 106.546 108.800 -0.229 0.000 2.179 79 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.260 79 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.260 79 G C 0.422 175.223 174.900 -0.164 0.000 0.977 79 G CA 0.870 45.875 45.100 -0.159 0.000 0.641 79 G HN 1.736 nan 8.290 nan 0.000 0.533 80 S N 0.361 115.937 115.700 -0.205 0.000 2.480 80 S HA 0.541 5.011 4.470 -0.000 0.000 0.286 80 S C -0.109 174.400 174.600 -0.152 0.000 1.180 80 S CA -0.465 57.639 58.200 -0.160 0.000 1.075 80 S CB 1.887 64.992 63.200 -0.157 0.000 0.996 80 S HN 0.430 nan 8.310 nan 0.000 0.487 81 E N 2.425 122.556 120.200 -0.115 0.000 2.166 81 E HA 0.516 4.866 4.350 -0.000 0.000 0.275 81 E C -1.376 175.184 176.600 -0.066 0.000 0.941 81 E CA -0.583 55.758 56.400 -0.099 0.000 0.784 81 E CB 0.962 30.599 29.700 -0.105 0.000 1.115 81 E HN 0.392 nan 8.360 nan 0.000 0.399 82 I N 4.133 124.691 120.570 -0.019 0.000 2.646 82 I HA 0.285 4.455 4.170 -0.000 0.000 0.299 82 I C -1.685 174.372 176.117 -0.100 0.000 1.036 82 I CA -0.904 60.365 61.300 -0.052 0.000 1.074 82 I CB 1.741 39.757 38.000 0.026 0.000 1.258 82 I HN 0.423 nan 8.210 nan 0.000 0.430 83 L N 7.369 128.429 121.223 -0.271 0.000 2.325 83 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 83 L C -1.405 175.187 176.870 -0.464 0.000 1.004 83 L CA -0.228 54.461 54.840 -0.253 0.000 0.823 83 L CB 0.841 42.786 42.059 -0.191 0.000 1.236 83 L HN 0.339 nan 8.230 nan 0.000 0.415 84 F N 3.393 123.256 119.950 -0.146 0.000 2.293 84 F HA 0.357 4.884 4.527 -0.000 0.000 0.370 84 F C 0.899 176.623 175.800 -0.127 0.000 1.090 84 F CA -0.585 57.303 58.000 -0.186 0.000 1.133 84 F CB 0.688 39.421 39.000 -0.444 0.000 1.360 84 F HN 0.422 nan 8.300 nan 0.000 0.489 85 E N 2.176 122.380 120.200 0.006 0.000 2.360 85 E HA 0.316 4.666 4.350 -0.000 0.000 0.269 85 E C -0.812 175.793 176.600 0.008 0.000 1.022 85 E CA -0.140 56.233 56.400 -0.046 0.000 0.887 85 E CB 1.465 31.128 29.700 -0.062 0.000 0.990 85 E HN 0.213 nan 8.360 nan 0.000 0.426 86 V N 6.016 125.906 119.914 -0.040 0.000 2.483 86 V HA 0.147 4.267 4.120 -0.000 0.000 0.297 86 V C -1.507 174.614 176.094 0.045 0.000 1.027 86 V CA -1.129 61.201 62.300 0.050 0.000 0.855 86 V CB 1.434 33.340 31.823 0.138 0.000 0.995 86 V HN 0.693 nan 8.190 nan 0.000 0.424 87 P HA 0.051 nan 4.420 nan 0.000 0.213 87 P C 0.402 177.746 177.300 0.073 0.000 1.176 87 P CA 0.436 63.562 63.100 0.043 0.000 0.894 87 P CB 0.640 32.357 31.700 0.029 0.000 0.771 88 E N -0.010 120.237 120.200 0.078 0.000 2.289 88 E HA 0.343 4.693 4.350 -0.000 0.000 0.278 88 E C -1.116 175.553 176.600 0.114 0.000 1.032 88 E CA -0.521 55.929 56.400 0.083 0.000 0.854 88 E CB 1.017 30.753 29.700 0.061 0.000 1.046 88 E HN -0.184 nan 8.360 nan 0.000 0.409 89 V N 3.826 123.809 119.914 0.115 0.000 2.604 89 V HA 0.520 4.640 4.120 -0.000 0.000 0.305 89 V C -0.709 175.415 176.094 0.051 0.000 1.043 89 V CA -0.171 62.189 62.300 0.099 0.000 0.888 89 V CB 2.099 34.014 31.823 0.153 0.000 0.995 89 V HN 0.759 nan 8.190 nan 0.000 0.429 90 T N 4.266 118.833 114.554 0.022 0.000 2.900 90 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 90 T C -1.179 173.530 174.700 0.014 0.000 1.044 90 T CA -0.320 61.793 62.100 0.022 0.000 0.995 90 T CB 1.677 70.560 68.868 0.026 0.000 1.072 90 T HN 0.802 nan 8.240 nan 0.000 0.473 91 V N 4.400 124.340 119.914 0.043 0.000 2.405 91 V HA 0.746 4.866 4.120 -0.000 0.000 0.264 91 V C 0.048 176.211 176.094 0.116 0.000 1.048 91 V CA 0.789 63.146 62.300 0.095 0.000 0.966 91 V CB -0.553 31.335 31.823 0.108 0.000 1.015 91 V HN 1.170 nan 8.190 nan 0.000 0.477 92 A N 7.503 130.367 122.820 0.073 0.000 2.566 92 A HA 0.863 5.183 4.320 -0.000 0.000 0.290 92 A C -3.218 174.142 177.584 -0.373 0.000 1.071 92 A CA -1.241 50.717 52.037 -0.132 0.000 0.658 92 A CB 1.656 20.594 19.000 -0.104 0.000 1.285 92 A HN 0.581 nan 8.150 nan 0.000 0.427 93 P HA 0.441 nan 4.420 nan 0.000 0.275 93 P C -0.625 176.453 177.300 -0.371 0.000 1.227 93 P CA -0.147 62.604 63.100 -0.582 0.000 0.781 93 P CB 1.242 32.684 31.700 -0.430 0.000 0.906 94 V N 2.218 121.813 119.914 -0.532 0.000 2.709 94 V HA 0.571 4.691 4.120 -0.000 0.000 0.308 94 V C -1.325 174.468 176.094 -0.501 0.000 1.062 94 V CA -0.801 61.228 62.300 -0.453 0.000 0.901 94 V CB 1.756 33.301 31.823 -0.463 0.000 1.003 94 V HN 0.616 nan 8.190 nan 0.000 0.425 95 H N 5.888 124.683 119.070 -0.459 0.000 2.459 95 H HA 0.805 5.361 4.556 -0.000 0.000 0.332 95 H C -0.424 174.675 175.328 -0.382 0.000 1.094 95 H CA -0.173 55.485 56.048 -0.650 0.000 1.224 95 H CB 1.582 30.910 29.762 -0.724 0.000 1.449 95 H HN 0.968 nan 8.280 nan 0.000 0.484 96 I N 1.790 121.795 120.570 -0.941 0.000 2.730 96 I HA 0.542 4.712 4.170 -0.000 0.000 0.298 96 I C -1.112 174.484 176.117 -0.867 0.000 1.089 96 I CA -0.914 59.923 61.300 -0.771 0.000 1.041 96 I CB 1.889 39.509 38.000 -0.634 0.000 1.235 96 I HN 0.484 nan 8.210 nan 0.000 0.423 97 c N 2.085 120.283 118.600 -0.670 0.000 2.529 97 c HA 0.897 5.467 4.570 -0.000 0.000 0.329 97 c C 0.172 173.898 174.090 -0.607 0.000 1.194 97 c CA -0.229 55.760 56.329 -0.568 0.000 1.779 97 c CB 1.799 44.000 42.510 -0.514 0.000 2.322 97 c HN 0.890 nan 8.230 nan 0.000 0.500 98 T N 1.486 115.748 114.554 -0.488 0.000 3.032 98 T HA 0.644 4.994 4.350 -0.000 0.000 0.312 98 T C -0.935 173.588 174.700 -0.295 0.000 1.078 98 T CA -0.134 61.675 62.100 -0.485 0.000 1.028 98 T CB 1.016 69.494 68.868 -0.650 0.000 1.091 98 T HN 0.758 nan 8.240 nan 0.000 0.457 99 S N 2.866 118.397 115.700 -0.281 0.000 2.600 99 S HA 0.864 5.334 4.470 -0.000 0.000 0.300 99 S C -1.638 172.822 174.600 -0.232 0.000 1.087 99 S CA -0.923 57.112 58.200 -0.275 0.000 0.965 99 S CB 1.645 64.722 63.200 -0.204 0.000 1.089 99 S HN 0.834 nan 8.310 nan 0.000 0.496 100 W N 1.439 122.339 121.300 -0.666 0.000 3.217 100 W HA 0.601 5.261 4.660 -0.000 0.000 0.323 100 W C -1.740 174.613 176.519 -0.276 0.000 1.216 100 W CA -0.338 56.756 57.345 -0.419 0.000 1.194 100 W CB 1.111 30.303 29.460 -0.447 0.000 1.397 100 W HN 0.751 nan 8.180 nan 0.000 0.537 101 E N 3.547 123.052 120.200 -1.158 0.000 2.260 101 E HA 0.251 4.601 4.350 -0.000 0.000 0.266 101 E C -0.167 175.687 176.600 -1.243 0.000 0.887 101 E CA -0.180 55.610 56.400 -1.017 0.000 0.777 101 E CB 2.413 31.842 29.700 -0.452 0.000 1.205 101 E HN 0.393 nan 8.360 nan 0.000 0.414 102 S N 3.201 118.207 115.700 -1.157 0.000 2.399 102 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 102 S C 1.692 176.149 174.600 -0.240 0.000 1.022 102 S CA 1.757 59.583 58.200 -0.623 0.000 0.983 102 S CB -0.121 62.958 63.200 -0.202 0.000 0.803 102 S HN 0.601 nan 8.310 nan 0.000 0.480 103 A N 0.828 123.518 122.820 -0.217 0.000 1.898 103 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 103 A C 2.373 179.908 177.584 -0.082 0.000 1.181 103 A CA 1.974 53.951 52.037 -0.100 0.000 0.620 103 A CB -0.725 18.224 19.000 -0.084 0.000 0.819 103 A HN 0.759 nan 8.150 nan 0.000 0.442 104 S N -3.217 112.408 115.700 -0.126 0.000 2.497 104 S HA 0.419 4.889 4.470 -0.000 0.000 0.221 104 S C 1.425 175.989 174.600 -0.060 0.000 1.037 104 S CA 1.139 59.293 58.200 -0.077 0.000 0.920 104 S CB 0.172 63.325 63.200 -0.078 0.000 0.800 104 S HN 1.909 nan 8.310 nan 0.000 0.505 105 G N 1.268 109.990 108.800 -0.131 0.000 2.141 105 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 105 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 105 G C -0.085 174.834 174.900 0.031 0.000 0.982 105 G CA 0.099 45.190 45.100 -0.015 0.000 0.662 105 G HN 0.570 nan 8.290 nan 0.000 0.527 106 I N 1.341 121.874 120.570 -0.062 0.000 2.371 106 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 106 I C 0.873 177.020 176.117 0.050 0.000 1.028 106 I CA -0.892 60.416 61.300 0.014 0.000 1.345 106 I CB 1.565 39.555 38.000 -0.017 0.000 1.407 106 I HN 0.172 nan 8.210 nan 0.000 0.501 107 V N 3.711 123.724 119.914 0.166 0.000 2.483 107 V HA 0.556 4.676 4.120 -0.000 0.000 0.295 107 V C -0.324 175.839 176.094 0.115 0.000 1.035 107 V CA -0.461 61.944 62.300 0.175 0.000 0.896 107 V CB 1.622 33.640 31.823 0.326 0.000 0.986 107 V HN 0.739 nan 8.190 nan 0.000 0.447 108 E N 3.495 123.710 120.200 0.025 0.000 2.212 108 E HA 0.568 4.918 4.350 -0.000 0.000 0.270 108 E C -1.766 174.776 176.600 -0.097 0.000 0.956 108 E CA -0.535 55.878 56.400 0.022 0.000 0.825 108 E CB 2.623 32.450 29.700 0.212 0.000 1.167 108 E HN 0.747 nan 8.360 nan 0.000 0.400 109 F N 2.210 121.879 119.950 -0.469 0.000 2.659 109 F HA 0.316 4.843 4.527 -0.000 0.000 0.342 109 F C -1.749 173.741 175.800 -0.517 0.000 1.168 109 F CA -0.651 56.971 58.000 -0.630 0.000 1.003 109 F CB 0.787 38.935 39.000 -1.419 0.000 1.267 109 F HN 0.406 nan 8.300 nan 0.000 0.463 110 W N 6.284 127.251 121.300 -0.554 0.000 2.391 110 W HA 0.672 5.332 4.660 -0.000 0.000 0.311 110 W C -1.161 175.115 176.519 -0.405 0.000 1.087 110 W CA -1.014 56.100 57.345 -0.385 0.000 1.209 110 W CB 1.511 30.750 29.460 -0.369 0.000 1.273 110 W HN 0.149 nan 8.180 nan 0.000 0.482 111 V N 4.146 124.023 119.914 -0.061 0.000 2.417 111 V HA 0.164 4.284 4.120 -0.000 0.000 0.291 111 V C -0.039 176.006 176.094 -0.083 0.000 1.024 111 V CA -1.030 61.228 62.300 -0.069 0.000 0.861 111 V CB 1.483 33.334 31.823 0.047 0.000 0.985 111 V HN 0.594 nan 8.190 nan 0.000 0.436 112 D N 4.322 124.670 120.400 -0.088 0.000 2.692 112 D HA -0.214 4.426 4.640 -0.000 0.000 0.233 112 D C 1.354 177.330 176.300 -0.541 0.000 1.172 112 D CA 1.834 55.743 54.000 -0.152 0.000 0.636 112 D CB -0.936 39.838 40.800 -0.043 0.000 1.028 112 D HN 1.377 nan 8.370 nan 0.000 0.419 113 G N -1.019 107.459 108.800 -0.536 0.000 2.241 113 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.244 113 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.244 113 G C 0.384 175.246 174.900 -0.063 0.000 0.998 113 G CA 0.588 45.325 45.100 -0.604 0.000 0.621 113 G HN 0.493 nan 8.290 nan 0.000 0.519 114 K N 1.648 121.986 120.400 -0.104 0.000 2.123 114 K HA 0.586 4.906 4.320 -0.000 0.000 0.259 114 K C -2.656 173.723 176.600 -0.368 0.000 0.960 114 K CA -1.847 54.346 56.287 -0.158 0.000 0.872 114 K CB 2.487 34.901 32.500 -0.143 0.000 1.079 114 K HN 0.099 nan 8.250 nan 0.000 0.440 115 P HA 0.295 nan 4.420 nan 0.000 0.296 115 P C -1.103 175.836 177.300 -0.602 0.000 1.301 115 P CA -0.804 61.581 63.100 -1.192 0.000 0.862 115 P CB 1.175 31.808 31.700 -1.779 0.000 1.046 116 R N 1.174 121.371 120.500 -0.505 0.000 2.500 116 R HA 0.387 4.726 4.340 -0.000 0.000 0.277 116 R C 0.088 176.290 176.300 -0.163 0.000 1.026 116 R CA -1.125 54.835 56.100 -0.233 0.000 1.058 116 R CB 0.239 30.451 30.300 -0.148 0.000 1.078 116 R HN 0.268 nan 8.270 nan 0.000 0.509 117 V N 3.074 122.970 119.914 -0.030 0.000 2.975 117 V HA -0.169 3.951 4.120 -0.000 0.000 0.300 117 V C 1.228 177.369 176.094 0.079 0.000 1.186 117 V CA 0.861 63.164 62.300 0.005 0.000 1.311 117 V CB -0.166 31.674 31.823 0.029 0.000 0.917 117 V HN 0.541 nan 8.190 nan 0.000 0.512 118 R N 4.296 124.818 120.500 0.037 0.000 2.441 118 R HA 0.511 4.851 4.340 -0.000 0.000 0.284 118 R C -0.417 175.939 176.300 0.093 0.000 1.070 118 R CA -0.480 55.667 56.100 0.078 0.000 1.047 118 R CB 0.798 31.118 30.300 0.034 0.000 1.016 118 R HN 0.646 nan 8.270 nan 0.000 0.477 119 K N 0.412 120.894 120.400 0.136 0.000 2.433 119 K HA 0.331 4.651 4.320 -0.000 0.000 0.252 119 K C -0.763 175.900 176.600 0.106 0.000 1.015 119 K CA -0.803 55.536 56.287 0.087 0.000 0.860 119 K CB 2.283 34.806 32.500 0.038 0.000 1.359 119 K HN 0.310 nan 8.250 nan 0.000 0.452 120 S N 0.975 116.721 115.700 0.077 0.000 2.489 120 S HA 0.650 5.120 4.470 -0.000 0.000 0.291 120 S C -1.505 173.175 174.600 0.134 0.000 1.151 120 S CA -0.648 57.612 58.200 0.100 0.000 1.082 120 S CB 0.261 63.497 63.200 0.061 0.000 1.019 120 S HN 0.411 nan 8.310 nan 0.000 0.492 121 L N 4.699 126.052 121.223 0.217 0.000 2.705 121 L HA 0.470 4.810 4.340 -0.000 0.000 0.260 121 L C -0.705 176.401 176.870 0.394 0.000 0.921 121 L CA -0.062 54.926 54.840 0.246 0.000 0.948 121 L CB 1.267 43.488 42.059 0.271 0.000 1.427 121 L HN 0.643 nan 8.230 nan 0.000 0.432 122 K N 2.278 122.824 120.400 0.242 0.000 3.071 122 K HA -0.212 4.108 4.320 -0.000 0.000 0.265 122 K C 0.010 176.906 176.600 0.494 0.000 1.060 122 K CA 0.937 57.397 56.287 0.287 0.000 0.767 122 K CB -0.967 31.607 32.500 0.124 0.000 1.241 122 K HN 0.782 nan 8.250 nan 0.000 0.486 123 K N 0.193 120.778 120.400 0.309 0.000 2.484 123 K HA 0.105 4.425 4.320 -0.000 0.000 0.280 123 K C 1.351 178.097 176.600 0.244 0.000 1.013 123 K CA 1.450 57.869 56.287 0.221 0.000 1.029 123 K CB 0.028 32.599 32.500 0.119 0.000 0.902 123 K HN 0.475 nan 8.250 nan 0.000 0.481 124 G N 2.604 111.539 108.800 0.225 0.000 2.217 124 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 124 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 124 G C -0.234 174.851 174.900 0.308 0.000 0.990 124 G CA 0.234 45.459 45.100 0.208 0.000 0.627 124 G HN 0.653 nan 8.290 nan 0.000 0.522 125 Y N 1.711 122.199 120.300 0.314 0.000 2.457 125 Y HA 0.525 5.075 4.550 -0.000 0.000 0.341 125 Y C 0.812 176.958 175.900 0.410 0.000 1.240 125 Y CA 1.001 59.297 58.100 0.327 0.000 1.437 125 Y CB 1.164 39.821 38.460 0.328 0.000 1.328 125 Y HN 0.176 nan 8.280 nan 0.000 0.588 126 T N 4.755 119.141 114.554 -0.280 0.000 2.841 126 T HA 0.555 4.905 4.350 -0.000 0.000 0.283 126 T C -1.477 173.006 174.700 -0.363 0.000 1.000 126 T CA -0.670 61.369 62.100 -0.101 0.000 0.977 126 T CB 0.456 69.287 68.868 -0.063 0.000 0.979 126 T HN 0.463 nan 8.240 nan 0.000 0.446 127 V N 4.359 124.312 119.914 0.066 0.000 2.567 127 V HA 0.625 4.745 4.120 -0.000 0.000 0.289 127 V C 1.403 177.559 176.094 0.104 0.000 1.049 127 V CA -0.207 62.147 62.300 0.090 0.000 0.969 127 V CB 1.478 33.387 31.823 0.144 0.000 0.995 127 V HN 1.093 nan 8.190 nan 0.000 0.471 128 G N 2.421 111.315 108.800 0.157 0.000 2.594 128 G HA2 0.421 4.381 3.960 -0.000 0.000 0.243 128 G HA3 0.421 4.381 3.960 -0.000 0.000 0.243 128 G C 0.713 175.752 174.900 0.232 0.000 1.229 128 G CA 0.332 45.530 45.100 0.163 0.000 0.843 128 G HN 1.039 nan 8.290 nan 0.000 0.578 129 A N 0.183 123.102 122.820 0.167 0.000 2.013 129 A HA 0.296 4.616 4.320 -0.000 0.000 0.204 129 A C 1.227 178.904 177.584 0.155 0.000 1.262 129 A CA 0.766 52.908 52.037 0.175 0.000 0.800 129 A CB -0.132 18.942 19.000 0.124 0.000 0.909 129 A HN 0.724 nan 8.150 nan 0.000 0.472 130 E N 0.566 120.835 120.200 0.115 0.000 1.996 130 E HA 0.572 4.922 4.350 -0.000 0.000 0.280 130 E C -0.470 176.234 176.600 0.173 0.000 1.092 130 E CA -0.035 56.433 56.400 0.112 0.000 0.862 130 E CB 0.381 30.114 29.700 0.056 0.000 1.066 130 E HN 0.418 nan 8.360 nan 0.000 0.396 131 A N 3.219 126.111 122.820 0.120 0.000 2.606 131 A HA 0.540 4.860 4.320 -0.000 0.000 0.293 131 A C -0.999 176.381 177.584 -0.339 0.000 1.082 131 A CA -0.817 51.176 52.037 -0.074 0.000 0.685 131 A CB 2.161 20.799 19.000 -0.603 0.000 1.284 131 A HN 0.449 nan 8.150 nan 0.000 0.408 132 S N 0.552 115.821 115.700 -0.719 0.000 2.438 132 S HA 0.633 5.103 4.470 -0.000 0.000 0.293 132 S C -0.593 173.682 174.600 -0.541 0.000 1.141 132 S CA -0.412 57.374 58.200 -0.690 0.000 1.080 132 S CB -0.284 62.302 63.200 -1.022 0.000 0.978 132 S HN 0.424 nan 8.310 nan 0.000 0.479 133 I N 6.251 126.611 120.570 -0.350 0.000 2.330 133 I HA 0.448 4.618 4.170 -0.000 0.000 0.289 133 I C -0.525 175.444 176.117 -0.247 0.000 1.001 133 I CA -0.382 60.731 61.300 -0.310 0.000 1.193 133 I CB 1.147 39.070 38.000 -0.128 0.000 1.345 133 I HN 0.481 nan 8.210 nan 0.000 0.461 134 I N 6.736 127.116 120.570 -0.316 0.000 2.498 134 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 134 I C -0.977 175.044 176.117 -0.160 0.000 1.032 134 I CA -0.882 60.292 61.300 -0.209 0.000 1.073 134 I CB 2.405 40.229 38.000 -0.293 0.000 1.251 134 I HN 0.284 nan 8.210 nan 0.000 0.426 135 L N 5.656 126.890 121.223 0.019 0.000 2.257 135 L HA 0.601 4.941 4.340 -0.000 0.000 0.290 135 L C 0.790 177.681 176.870 0.034 0.000 1.044 135 L CA 0.449 55.350 54.840 0.102 0.000 0.810 135 L CB 0.672 42.941 42.059 0.350 0.000 1.193 135 L HN 0.904 nan 8.230 nan 0.000 0.425 136 G N 2.026 110.700 108.800 -0.210 0.000 2.428 136 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.199 136 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.199 136 G C 0.301 175.025 174.900 -0.294 0.000 1.005 136 G CA -0.508 44.296 45.100 -0.493 0.000 0.671 136 G HN 0.426 nan 8.290 nan 0.000 0.485 137 Q N 0.052 119.677 119.800 -0.290 0.000 2.445 137 Q HA 0.637 4.977 4.340 -0.000 0.000 0.281 137 Q C -1.047 174.828 176.000 -0.209 0.000 1.101 137 Q CA -0.716 54.880 55.803 -0.345 0.000 0.833 137 Q CB 1.852 30.051 28.738 -0.898 0.000 1.416 137 Q HN 0.284 nan 8.270 nan 0.000 0.451 138 E N 1.339 121.507 120.200 -0.053 0.000 2.191 138 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 138 E C -1.103 175.582 176.600 0.141 0.000 0.972 138 E CA -0.344 56.099 56.400 0.072 0.000 0.804 138 E CB 1.253 31.059 29.700 0.175 0.000 1.110 138 E HN 0.399 nan 8.360 nan 0.000 0.394 139 Q N 2.260 122.112 119.800 0.087 0.000 2.230 139 Q HA 0.249 4.588 4.340 -0.000 0.000 0.253 139 Q C -0.579 175.451 176.000 0.050 0.000 0.919 139 Q CA -0.140 55.726 55.803 0.105 0.000 0.908 139 Q CB 1.156 29.898 28.738 0.006 0.000 1.245 139 Q HN 0.428 nan 8.270 nan 0.000 0.437 140 D N -0.413 120.008 120.400 0.034 0.000 2.514 140 D HA 0.043 4.683 4.640 -0.000 0.000 0.225 140 D C -0.724 175.569 176.300 -0.011 0.000 1.159 140 D CA 0.089 54.090 54.000 0.001 0.000 0.823 140 D CB 0.992 41.791 40.800 -0.002 0.000 1.097 140 D HN 0.421 nan 8.370 nan 0.000 0.519 141 S N -0.571 115.115 115.700 -0.023 0.000 2.546 141 S HA 0.368 4.838 4.470 -0.000 0.000 0.274 141 S C -0.525 174.084 174.600 0.014 0.000 1.121 141 S CA -0.908 57.292 58.200 -0.000 0.000 0.887 141 S CB 0.955 64.136 63.200 -0.030 0.000 1.094 141 S HN 0.026 nan 8.310 nan 0.000 0.474 142 F N 2.796 122.702 119.950 -0.073 0.000 2.258 142 F HA 0.297 4.824 4.527 -0.000 0.000 0.342 142 F C 1.635 177.385 175.800 -0.084 0.000 1.093 142 F CA 1.799 59.752 58.000 -0.080 0.000 0.882 142 F CB -0.924 38.034 39.000 -0.070 0.000 0.852 142 F HN 1.298 nan 8.300 nan 0.000 0.525 143 G N 2.767 111.351 108.800 -0.360 0.000 2.176 143 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.253 143 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.253 143 G C 0.324 175.116 174.900 -0.180 0.000 0.979 143 G CA -0.095 44.846 45.100 -0.266 0.000 0.641 143 G HN 1.376 nan 8.290 nan 0.000 0.530 144 G N -1.505 107.147 108.800 -0.247 0.000 2.788 144 G HA2 0.606 4.566 3.960 -0.000 0.000 0.293 144 G HA3 0.606 4.566 3.960 -0.000 0.000 0.293 144 G C -0.292 174.238 174.900 -0.616 0.000 1.392 144 G CA 0.283 45.016 45.100 -0.613 0.000 0.810 144 G HN 1.115 nan 8.290 nan 0.000 0.508 145 N N -1.051 117.223 118.700 -0.709 0.000 2.688 145 N HA -0.130 4.610 4.740 -0.000 0.000 0.261 145 N C -1.134 174.284 175.510 -0.153 0.000 1.116 145 N CA 0.356 53.198 53.050 -0.348 0.000 0.689 145 N CB -1.019 37.374 38.487 -0.156 0.000 0.882 145 N HN 0.362 nan 8.380 nan 0.000 0.554 146 F N 0.833 120.776 119.950 -0.012 0.000 2.411 146 F HA 0.346 4.873 4.527 -0.000 0.000 0.350 146 F C 1.306 177.122 175.800 0.026 0.000 1.114 146 F CA -0.937 57.065 58.000 0.002 0.000 1.135 146 F CB 0.767 39.776 39.000 0.016 0.000 1.120 146 F HN 0.021 nan 8.300 nan 0.000 0.495 147 E N 1.112 121.451 120.200 0.231 0.000 2.197 147 E HA 0.349 4.699 4.350 -0.000 0.000 0.281 147 E C 0.967 177.659 176.600 0.154 0.000 0.995 147 E CA -0.397 56.099 56.400 0.161 0.000 0.808 147 E CB 1.604 31.375 29.700 0.119 0.000 1.093 147 E HN 0.849 nan 8.360 nan 0.000 0.394 148 G N 1.670 110.550 108.800 0.134 0.000 2.443 148 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 148 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 148 G C 1.336 176.300 174.900 0.107 0.000 1.131 148 G CA 0.612 45.781 45.100 0.115 0.000 0.775 148 G HN 0.514 nan 8.290 nan 0.000 0.547 149 S N -0.251 115.516 115.700 0.113 0.000 2.595 149 S HA 0.015 4.485 4.470 -0.000 0.000 0.235 149 S C 1.626 176.322 174.600 0.161 0.000 0.974 149 S CA 0.702 58.974 58.200 0.121 0.000 0.942 149 S CB 0.070 63.335 63.200 0.108 0.000 0.766 149 S HN 0.552 nan 8.310 nan 0.000 0.536 150 Q N 1.364 121.266 119.800 0.171 0.000 2.171 150 Q HA 0.217 4.557 4.340 -0.000 0.000 0.218 150 Q C 0.324 176.413 176.000 0.147 0.000 0.822 150 Q CA -0.198 55.742 55.803 0.228 0.000 0.987 150 Q CB 0.852 29.775 28.738 0.307 0.000 1.144 150 Q HN 0.648 nan 8.270 nan 0.000 0.494 151 S N 0.231 115.985 115.700 0.090 0.000 2.600 151 S HA 0.316 4.786 4.470 -0.000 0.000 0.265 151 S C -0.210 174.367 174.600 -0.037 0.000 1.325 151 S CA -0.721 57.484 58.200 0.008 0.000 1.002 151 S CB 0.928 64.138 63.200 0.016 0.000 0.921 151 S HN 0.237 nan 8.310 nan 0.000 0.554 152 L N 2.391 123.510 121.223 -0.173 0.000 2.296 152 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 152 L C -1.111 175.612 176.870 -0.246 0.000 1.023 152 L CA -0.511 54.161 54.840 -0.280 0.000 0.812 152 L CB 1.354 43.180 42.059 -0.389 0.000 1.223 152 L HN 0.619 nan 8.230 nan 0.000 0.421 153 V N 5.529 125.331 119.914 -0.187 0.000 2.417 153 V HA 1.009 5.129 4.120 -0.000 0.000 0.291 153 V C 0.610 176.666 176.094 -0.064 0.000 1.024 153 V CA 0.286 62.548 62.300 -0.064 0.000 0.861 153 V CB 0.233 32.033 31.823 -0.038 0.000 0.985 153 V HN 1.163 nan 8.190 nan 0.000 0.436 154 G N 4.352 113.191 108.800 0.064 0.000 2.260 154 G HA2 0.100 4.060 3.960 -0.000 0.000 0.250 154 G HA3 0.100 4.060 3.960 -0.000 0.000 0.250 154 G C -1.909 173.149 174.900 0.263 0.000 1.340 154 G CA -0.691 44.458 45.100 0.080 0.000 1.056 154 G HN 0.594 nan 8.290 nan 0.000 0.471 155 D N -0.273 120.324 120.400 0.328 0.000 2.228 155 D HA 0.778 5.418 4.640 -0.000 0.000 0.247 155 D C -0.319 176.349 176.300 0.613 0.000 0.995 155 D CA -0.088 54.204 54.000 0.487 0.000 0.903 155 D CB 2.355 43.417 40.800 0.436 0.000 1.205 155 D HN 0.632 nan 8.370 nan 0.000 0.459 156 I N 0.053 121.021 120.570 0.664 0.000 2.686 156 I HA 0.741 4.911 4.170 -0.000 0.000 0.295 156 I C -0.576 175.879 176.117 0.563 0.000 1.114 156 I CA -0.221 61.441 61.300 0.603 0.000 1.038 156 I CB 1.770 40.055 38.000 0.476 0.000 1.238 156 I HN 0.474 nan 8.210 nan 0.000 0.420 157 G N 3.038 112.051 108.800 0.355 0.000 2.663 157 G HA2 0.222 4.182 3.960 -0.000 0.000 0.299 157 G HA3 0.222 4.182 3.960 -0.000 0.000 0.299 157 G C -0.834 173.692 174.900 -0.622 0.000 1.372 157 G CA -0.785 44.315 45.100 -0.000 0.000 0.781 157 G HN 0.738 nan 8.290 nan 0.000 0.491 158 N N -1.389 116.448 118.700 -1.439 0.000 2.701 158 N HA -0.187 4.553 4.740 -0.000 0.000 0.252 158 N C 0.193 175.284 175.510 -0.698 0.000 1.002 158 N CA 0.861 53.223 53.050 -1.146 0.000 0.758 158 N CB -0.791 37.556 38.487 -0.232 0.000 0.937 158 N HN 0.981 nan 8.380 nan 0.000 0.538 159 V N -0.634 118.775 119.914 -0.841 0.000 2.488 159 V HA 0.423 4.543 4.120 -0.000 0.000 0.277 159 V C 0.265 176.392 176.094 0.056 0.000 1.046 159 V CA -0.241 61.949 62.300 -0.183 0.000 0.986 159 V CB 1.094 32.970 31.823 0.088 0.000 0.989 159 V HN 0.305 nan 8.190 nan 0.000 0.475 160 N N 5.436 124.126 118.700 -0.017 0.000 2.229 160 N HA 0.723 5.463 4.740 -0.000 0.000 0.298 160 N C -1.181 174.189 175.510 -0.235 0.000 1.114 160 N CA -0.707 52.277 53.050 -0.109 0.000 0.776 160 N CB 2.223 40.616 38.487 -0.157 0.000 1.501 160 N HN 0.866 nan 8.380 nan 0.000 0.474 161 M N 1.381 120.744 119.600 -0.395 0.000 2.326 161 M HA 0.472 4.952 4.480 -0.000 0.000 0.292 161 M C -1.766 174.312 176.300 -0.370 0.000 1.081 161 M CA -0.494 54.681 55.300 -0.210 0.000 0.919 161 M CB 1.771 34.365 32.600 -0.010 0.000 1.634 161 M HN 0.503 nan 8.290 nan 0.000 0.451 162 W N 2.357 123.630 121.300 -0.045 0.000 2.576 162 W HA 0.295 4.955 4.660 -0.000 0.000 0.360 162 W C 0.289 176.805 176.519 -0.004 0.000 1.109 162 W CA -0.236 57.043 57.345 -0.110 0.000 1.237 162 W CB 1.369 30.526 29.460 -0.504 0.000 1.369 162 W HN 0.718 nan 8.180 nan 0.000 0.609 163 D N -0.340 120.248 120.400 0.314 0.000 2.369 163 D HA 0.030 4.670 4.640 -0.000 0.000 0.211 163 D C 0.017 176.549 176.300 0.387 0.000 1.077 163 D CA 0.038 54.240 54.000 0.337 0.000 0.842 163 D CB -0.338 40.647 40.800 0.309 0.000 0.947 163 D HN 0.122 nan 8.370 nan 0.000 0.509 164 F N -0.838 119.256 119.950 0.241 0.000 2.746 164 F HA 0.740 5.267 4.527 -0.000 0.000 0.378 164 F C -0.609 175.222 175.800 0.053 0.000 1.165 164 F CA -1.698 56.375 58.000 0.121 0.000 1.089 164 F CB 0.647 39.693 39.000 0.077 0.000 1.439 164 F HN -0.311 nan 8.300 nan 0.000 0.516 165 V N 2.826 122.834 119.914 0.156 0.000 2.394 165 V HA 0.306 4.426 4.120 -0.000 0.000 0.282 165 V C 0.103 176.141 176.094 -0.094 0.000 1.031 165 V CA -0.763 61.491 62.300 -0.076 0.000 0.881 165 V CB 1.173 32.969 31.823 -0.046 0.000 0.982 165 V HN 0.598 nan 8.190 nan 0.000 0.451 166 L N 4.217 125.220 121.223 -0.367 0.000 2.426 166 L HA 0.293 4.633 4.340 -0.000 0.000 0.271 166 L C 1.006 177.709 176.870 -0.280 0.000 1.169 166 L CA 0.244 54.839 54.840 -0.409 0.000 0.836 166 L CB 1.543 43.177 42.059 -0.707 0.000 1.112 166 L HN 0.875 nan 8.230 nan 0.000 0.465 167 S N 3.099 118.674 115.700 -0.207 0.000 2.603 167 S HA 0.270 4.740 4.470 -0.000 0.000 0.268 167 S C -1.837 172.600 174.600 -0.272 0.000 1.317 167 S CA -1.162 56.937 58.200 -0.168 0.000 1.012 167 S CB 1.308 64.451 63.200 -0.096 0.000 0.926 167 S HN 0.399 nan 8.310 nan 0.000 0.539 168 P HA -0.049 nan 4.420 nan 0.000 0.218 168 P C 0.399 177.553 177.300 -0.245 0.000 1.148 168 P CA 1.378 64.334 63.100 -0.239 0.000 0.822 168 P CB -0.187 31.584 31.700 0.118 0.000 0.784 169 D N -0.452 119.863 120.400 -0.141 0.000 2.117 169 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 169 D C 1.906 178.109 176.300 -0.161 0.000 0.982 169 D CA 0.975 54.906 54.000 -0.114 0.000 0.828 169 D CB -0.448 40.312 40.800 -0.066 0.000 0.967 169 D HN 0.294 nan 8.370 nan 0.000 0.464 170 E N 0.364 120.441 120.200 -0.205 0.000 2.058 170 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 170 E C 2.187 178.580 176.600 -0.346 0.000 0.997 170 E CA 0.672 56.926 56.400 -0.243 0.000 0.801 170 E CB -0.122 29.411 29.700 -0.278 0.000 0.746 170 E HN 0.346 nan 8.360 nan 0.000 0.450 171 I N 1.634 121.901 120.570 -0.505 0.000 2.454 171 I HA -0.266 3.904 4.170 -0.000 0.000 0.254 171 I C 2.397 178.282 176.117 -0.387 0.000 1.156 171 I CA 0.646 61.584 61.300 -0.604 0.000 1.433 171 I CB -0.311 37.057 38.000 -1.054 0.000 1.082 171 I HN 0.192 nan 8.210 nan 0.000 0.432 172 N N 0.441 118.967 118.700 -0.290 0.000 2.120 172 N HA -0.170 4.570 4.740 -0.000 0.000 0.188 172 N C 1.786 177.279 175.510 -0.027 0.000 1.024 172 N CA 2.162 55.151 53.050 -0.101 0.000 0.852 172 N CB 0.119 38.570 38.487 -0.059 0.000 1.003 172 N HN 0.410 nan 8.380 nan 0.000 0.424 173 T N -0.139 114.370 114.554 -0.074 0.000 2.812 173 T HA -0.036 4.314 4.350 -0.000 0.000 0.264 173 T C 2.104 176.779 174.700 -0.042 0.000 1.042 173 T CA 0.588 62.670 62.100 -0.030 0.000 1.140 173 T CB -0.452 68.413 68.868 -0.005 0.000 0.870 173 T HN 0.075 nan 8.240 nan 0.000 0.445 174 I N 0.548 121.031 120.570 -0.144 0.000 2.315 174 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 174 I C 2.313 178.304 176.117 -0.211 0.000 1.125 174 I CA 1.337 62.481 61.300 -0.259 0.000 1.392 174 I CB -0.528 37.178 38.000 -0.491 0.000 1.065 174 I HN 0.206 nan 8.210 nan 0.000 0.424 175 Y N 0.650 120.770 120.300 -0.301 0.000 2.153 175 Y HA -0.151 4.399 4.550 -0.000 0.000 0.289 175 Y C 2.046 177.808 175.900 -0.230 0.000 1.127 175 Y CA 1.351 59.230 58.100 -0.369 0.000 1.131 175 Y CB -0.190 38.119 38.460 -0.252 0.000 0.995 175 Y HN -0.044 nan 8.280 nan 0.000 0.505 176 L N 0.700 121.779 121.223 -0.240 0.000 2.633 176 L HA 0.119 4.459 4.340 -0.000 0.000 0.235 176 L C 1.844 178.604 176.870 -0.184 0.000 1.163 176 L CA 1.337 56.023 54.840 -0.256 0.000 0.859 176 L CB -1.780 40.237 42.059 -0.070 0.000 0.973 176 L HN 0.593 nan 8.230 nan 0.000 0.451 177 G N -1.327 107.386 108.800 -0.145 0.000 2.136 177 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.242 177 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.242 177 G C 0.799 175.741 174.900 0.070 0.000 0.989 177 G CA 0.080 45.167 45.100 -0.022 0.000 0.682 177 G HN 0.667 nan 8.290 nan 0.000 0.522 178 G N 0.011 108.857 108.800 0.075 0.000 2.683 178 G HA2 0.587 4.547 3.960 -0.000 0.000 0.260 178 G HA3 0.587 4.547 3.960 -0.000 0.000 0.260 178 G C -1.707 173.350 174.900 0.263 0.000 1.238 178 G CA -0.186 44.985 45.100 0.119 0.000 0.934 178 G HN 0.345 nan 8.290 nan 0.000 0.534 179 P HA 0.563 nan 4.420 nan 0.000 0.287 179 P C -1.141 176.360 177.300 0.335 0.000 1.270 179 P CA -0.433 62.755 63.100 0.147 0.000 0.844 179 P CB 1.364 33.076 31.700 0.020 0.000 1.068 180 F N -2.464 117.572 119.950 0.144 0.000 2.685 180 F HA 0.695 5.222 4.527 -0.000 0.000 0.315 180 F C -0.764 175.189 175.800 0.256 0.000 1.126 180 F CA -1.311 56.821 58.000 0.221 0.000 0.950 180 F CB 0.747 39.943 39.000 0.327 0.000 1.360 180 F HN 0.056 nan 8.300 nan 0.000 0.469 181 S N 2.272 118.255 115.700 0.472 0.000 2.718 181 S HA 0.586 5.056 4.470 -0.000 0.000 0.294 181 S C -2.771 172.110 174.600 0.468 0.000 1.157 181 S CA -1.181 57.211 58.200 0.319 0.000 1.121 181 S CB 0.826 64.153 63.200 0.213 0.000 1.015 181 S HN 0.381 nan 8.310 nan 0.000 0.479 182 P HA 0.314 nan 4.420 nan 0.000 0.274 182 P C 0.042 177.169 177.300 -0.289 0.000 1.237 182 P CA -0.396 62.266 63.100 -0.731 0.000 0.793 182 P CB 0.484 31.522 31.700 -1.102 0.000 0.977 183 N N -0.776 117.749 118.700 -0.293 0.000 2.143 183 N HA 0.087 4.827 4.740 -0.000 0.000 0.222 183 N C 0.331 175.843 175.510 0.003 0.000 1.264 183 N CA -0.314 52.731 53.050 -0.009 0.000 0.897 183 N CB 0.054 38.650 38.487 0.181 0.000 1.092 183 N HN 0.035 nan 8.380 nan 0.000 0.516 184 V N 0.141 120.015 119.914 -0.066 0.000 2.695 184 V HA 0.287 4.407 4.120 -0.000 0.000 0.230 184 V C 0.168 176.268 176.094 0.010 0.000 1.110 184 V CA 0.340 62.649 62.300 0.015 0.000 1.159 184 V CB -0.112 31.746 31.823 0.059 0.000 0.875 184 V HN 0.104 nan 8.190 nan 0.000 0.502 185 L N 2.418 123.625 121.223 -0.025 0.000 2.264 185 L HA 0.487 4.827 4.340 -0.000 0.000 0.289 185 L C -0.341 176.517 176.870 -0.019 0.000 1.044 185 L CA 0.182 55.045 54.840 0.038 0.000 0.807 185 L CB 0.618 42.755 42.059 0.129 0.000 1.192 185 L HN 0.250 nan 8.230 nan 0.000 0.425 186 N N 2.354 121.085 118.700 0.051 0.000 2.442 186 N HA 0.067 4.807 4.740 -0.000 0.000 0.274 186 N C 0.502 176.119 175.510 0.179 0.000 1.002 186 N CA -0.494 52.600 53.050 0.073 0.000 0.910 186 N CB 1.009 39.506 38.487 0.017 0.000 1.244 186 N HN 0.655 nan 8.380 nan 0.000 0.492 187 W N 4.266 125.582 121.300 0.026 0.000 2.350 187 W HA -0.099 4.561 4.660 -0.000 0.000 0.289 187 W C 0.635 177.164 176.519 0.017 0.000 1.215 187 W CA 0.831 58.198 57.345 0.036 0.000 1.236 187 W CB 0.425 29.932 29.460 0.080 0.000 1.130 187 W HN 0.560 nan 8.180 nan 0.000 0.541 188 R N -0.067 120.512 120.500 0.132 0.000 2.313 188 R HA 0.158 4.498 4.340 -0.000 0.000 0.199 188 R C 0.516 176.803 176.300 -0.021 0.000 0.958 188 R CA 0.575 56.687 56.100 0.020 0.000 1.047 188 R CB -0.043 30.268 30.300 0.018 0.000 0.955 188 R HN -0.034 nan 8.270 nan 0.000 0.481 189 A N 1.151 123.961 122.820 -0.016 0.000 3.474 189 A HA 0.227 4.547 4.320 -0.000 0.000 0.251 189 A C -1.072 176.515 177.584 0.004 0.000 1.062 189 A CA -0.654 51.376 52.037 -0.010 0.000 0.945 189 A CB 0.267 19.270 19.000 0.005 0.000 1.296 189 A HN 0.133 nan 8.150 nan 0.000 0.592 190 L N 0.726 121.929 121.223 -0.032 0.000 2.305 190 L HA 0.479 4.819 4.340 -0.000 0.000 0.281 190 L C 0.161 177.122 176.870 0.151 0.000 1.085 190 L CA 0.204 55.055 54.840 0.017 0.000 0.813 190 L CB 0.925 42.858 42.059 -0.209 0.000 1.157 190 L HN 0.308 nan 8.230 nan 0.000 0.436 191 K N 5.394 125.894 120.400 0.167 0.000 2.389 191 K HA 0.331 4.651 4.320 -0.000 0.000 0.261 191 K C -1.689 175.034 176.600 0.205 0.000 1.014 191 K CA -0.457 55.912 56.287 0.137 0.000 0.920 191 K CB 0.881 33.421 32.500 0.066 0.000 1.149 191 K HN 0.654 nan 8.250 nan 0.000 0.444 192 Y N -0.291 120.026 120.300 0.029 0.000 2.644 192 Y HA 0.552 5.102 4.550 -0.000 0.000 0.338 192 Y C -1.241 174.669 175.900 0.016 0.000 1.119 192 Y CA -1.324 56.807 58.100 0.051 0.000 1.060 192 Y CB 1.293 39.822 38.460 0.115 0.000 1.294 192 Y HN 0.413 nan 8.280 nan 0.000 0.472 193 E N 1.549 121.809 120.200 0.101 0.000 2.218 193 E HA 0.608 4.958 4.350 -0.000 0.000 0.263 193 E C -1.973 174.631 176.600 0.006 0.000 0.879 193 E CA -0.849 55.533 56.400 -0.031 0.000 0.762 193 E CB 2.164 31.870 29.700 0.010 0.000 1.166 193 E HN 0.678 nan 8.360 nan 0.000 0.415 194 V N 3.888 123.745 119.914 -0.096 0.000 2.612 194 V HA 0.377 4.497 4.120 -0.000 0.000 0.301 194 V C -0.501 175.402 176.094 -0.318 0.000 1.046 194 V CA -0.311 61.869 62.300 -0.199 0.000 0.946 194 V CB 1.729 33.455 31.823 -0.162 0.000 1.003 194 V HN 0.746 nan 8.190 nan 0.000 0.459 195 Q N 2.272 121.773 119.800 -0.498 0.000 2.567 195 Q HA 0.560 4.900 4.340 -0.000 0.000 0.233 195 Q C -0.404 175.287 176.000 -0.514 0.000 0.833 195 Q CA 0.655 56.107 55.803 -0.585 0.000 0.844 195 Q CB 1.308 29.434 28.738 -1.019 0.000 1.423 195 Q HN 1.252 nan 8.270 nan 0.000 0.442 196 G N 2.325 110.928 108.800 -0.329 0.000 2.342 196 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.220 196 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.220 196 G C -1.145 173.599 174.900 -0.260 0.000 1.243 196 G CA -0.452 44.511 45.100 -0.229 0.000 1.083 196 G HN 0.496 nan 8.290 nan 0.000 0.500 197 E N 0.236 120.329 120.200 -0.178 0.000 1.979 197 E HA 0.457 4.807 4.350 -0.000 0.000 0.285 197 E C 0.311 176.750 176.600 -0.268 0.000 1.188 197 E CA 0.069 56.342 56.400 -0.211 0.000 1.214 197 E CB 0.245 29.947 29.700 0.004 0.000 1.210 197 E HN 1.476 nan 8.360 nan 0.000 0.477 198 V N 1.164 120.760 119.914 -0.529 0.000 2.604 198 V HA 0.681 4.801 4.120 -0.000 0.000 0.305 198 V C -0.961 174.759 176.094 -0.623 0.000 1.043 198 V CA -0.735 61.228 62.300 -0.560 0.000 0.888 198 V CB 0.866 32.186 31.823 -0.839 0.000 0.995 198 V HN 0.242 nan 8.190 nan 0.000 0.429 199 F N 1.720 121.577 119.950 -0.155 0.000 2.541 199 F HA 0.748 5.275 4.527 -0.000 0.000 0.331 199 F C 0.824 176.648 175.800 0.040 0.000 1.057 199 F CA -0.794 57.178 58.000 -0.048 0.000 0.975 199 F CB 2.236 41.220 39.000 -0.026 0.000 1.246 199 F HN 0.464 nan 8.300 nan 0.000 0.484 200 T N 2.730 117.439 114.554 0.258 0.000 3.053 200 T HA 0.319 4.669 4.350 -0.000 0.000 0.363 200 T C -0.314 174.466 174.700 0.133 0.000 1.239 200 T CA -0.740 61.491 62.100 0.219 0.000 1.071 200 T CB -0.019 68.973 68.868 0.206 0.000 1.089 200 T HN 0.237 nan 8.240 nan 0.000 0.527 201 K N 2.772 123.233 120.400 0.101 0.000 2.258 201 K HA 0.566 4.886 4.320 -0.000 0.000 0.236 201 K C -2.714 173.869 176.600 -0.030 0.000 1.008 201 K CA -2.544 53.761 56.287 0.030 0.000 0.869 201 K CB 1.208 33.716 32.500 0.013 0.000 1.171 201 K HN 0.154 nan 8.250 nan 0.000 0.447 202 P HA -0.048 nan 4.420 nan 0.000 0.268 202 P C -0.669 176.502 177.300 -0.215 0.000 1.208 202 P CA 0.068 63.102 63.100 -0.111 0.000 0.777 202 P CB 0.290 31.933 31.700 -0.096 0.000 0.875 203 Q N 1.629 121.226 119.800 -0.339 0.000 2.259 203 Q HA 0.254 4.594 4.340 -0.000 0.000 0.246 203 Q C 0.102 175.671 176.000 -0.718 0.000 0.920 203 Q CA -0.487 54.875 55.803 -0.735 0.000 0.895 203 Q CB 0.604 28.742 28.738 -1.000 0.000 1.220 203 Q HN 0.332 nan 8.270 nan 0.000 0.439 204 L N 0.765 121.485 121.223 -0.839 0.000 2.341 204 L HA 0.094 4.434 4.340 -0.000 0.000 0.214 204 L C 0.377 177.100 176.870 -0.245 0.000 1.115 204 L CA 0.111 54.737 54.840 -0.357 0.000 0.820 204 L CB -0.106 41.923 42.059 -0.051 0.000 0.944 204 L HN 0.714 nan 8.230 nan 0.000 0.452 205 W N -0.048 121.171 121.300 -0.134 0.000 2.390 205 W HA 0.610 5.270 4.660 -0.000 0.000 0.362 205 W C -2.368 174.027 176.519 -0.207 0.000 1.206 205 W CA -2.470 54.744 57.345 -0.217 0.000 1.355 205 W CB -1.243 27.997 29.460 -0.367 0.000 1.278 205 W HN -0.354 nan 8.180 nan 0.000 0.653 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.114 63.100 0.022 0.000 0.800 206 P CB 0.000 31.686 31.700 -0.024 0.000 0.726