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 3juc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALVFVYGTL KRGQPNHRVL RDGAHGSAAF RARGRTLEPY PLVIAGEHNI DATA SEQUENCE PWLLHLPGSG RLVEGEVYAV DERMLRFLDD FESCPALYQR TVLRVQLLED DATA SEQUENCE RAPXXEEPPA PTAVQCFVYS RATFPPEWAQ LPHHDSYDSE GPHGLRYNPR DATA SEQUENCE E 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.372 176.300 0.120 0.000 1.140 1 M CA 0.000 55.349 55.300 0.082 0.000 0.988 1 M CB 0.000 32.635 32.600 0.059 0.000 1.302 2 A N 2.663 125.569 122.820 0.143 0.000 2.599 2 A HA 0.871 5.176 4.320 -0.025 0.000 0.290 2 A C -2.119 175.555 177.584 0.151 0.000 1.101 2 A CA -0.707 51.443 52.037 0.188 0.000 0.674 2 A CB 1.615 20.863 19.000 0.413 0.000 1.277 2 A HN 0.727 nan 8.150 nan 0.000 0.419 3 L N 0.796 122.080 121.223 0.102 0.000 2.309 3 L HA 0.706 5.031 4.340 -0.025 0.000 0.282 3 L C -0.570 176.405 176.870 0.174 0.000 1.036 3 L CA -0.926 53.972 54.840 0.096 0.000 0.806 3 L CB 1.553 43.619 42.059 0.013 0.000 1.220 3 L HN 0.496 nan 8.230 nan 0.000 0.429 4 V N 3.968 124.015 119.914 0.223 0.000 2.540 4 V HA 0.425 4.529 4.120 -0.025 0.000 0.302 4 V C -1.139 175.136 176.094 0.302 0.000 1.035 4 V CA -0.529 61.930 62.300 0.264 0.000 0.873 4 V CB 1.959 33.931 31.823 0.248 0.000 0.992 4 V HN 0.512 nan 8.190 nan 0.000 0.428 5 F N 8.065 128.098 119.950 0.138 0.000 2.404 5 F HA 0.655 5.156 4.527 -0.044 0.000 0.358 5 F C -0.087 175.830 175.800 0.195 0.000 1.120 5 F CA -0.456 57.633 58.000 0.148 0.000 1.144 5 F CB 1.320 40.380 39.000 0.100 0.000 1.133 5 F HN 0.467 nan 8.300 nan 0.000 0.495 6 V N 5.641 125.398 119.914 -0.262 0.000 2.483 6 V HA 0.445 4.550 4.120 -0.025 0.000 0.295 6 V C -0.678 175.108 176.094 -0.514 0.000 1.035 6 V CA -0.439 61.680 62.300 -0.301 0.000 0.896 6 V CB 1.183 32.925 31.823 -0.135 0.000 0.986 6 V HN 0.856 nan 8.190 nan 0.000 0.447 7 Y N 2.663 122.758 120.300 -0.342 0.000 2.540 7 Y HA 0.834 5.409 4.550 0.042 0.000 0.257 7 Y C 0.893 176.728 175.900 -0.107 0.000 1.090 7 Y CA 0.041 57.986 58.100 -0.259 0.000 1.242 7 Y CB -0.136 38.222 38.460 -0.169 0.000 1.325 7 Y HN 0.800 nan 8.280 nan 0.000 0.544 8 G N 0.724 109.182 108.800 -0.571 0.000 3.356 8 G HA2 0.229 4.174 3.960 -0.025 0.000 0.178 8 G HA3 0.229 4.174 3.960 -0.025 0.000 0.178 8 G C 0.753 175.484 174.900 -0.281 0.000 1.175 8 G CA 0.132 44.900 45.100 -0.554 0.000 0.840 8 G HN 0.177 nan 8.290 nan 0.000 0.658 9 T N -0.367 113.930 114.554 -0.429 0.000 3.098 9 T HA 0.068 4.403 4.350 -0.025 0.000 0.266 9 T C 2.117 176.719 174.700 -0.162 0.000 1.145 9 T CA 0.828 62.769 62.100 -0.264 0.000 1.092 9 T CB -0.187 68.344 68.868 -0.562 0.000 0.908 9 T HN 0.136 nan 8.240 nan 0.000 0.526 10 L N -0.444 120.662 121.223 -0.196 0.000 2.492 10 L HA 0.238 4.563 4.340 -0.025 0.000 0.223 10 L C 1.336 178.226 176.870 0.034 0.000 1.132 10 L CA 0.144 54.906 54.840 -0.130 0.000 0.850 10 L CB -0.236 41.685 42.059 -0.229 0.000 0.966 10 L HN 0.148 nan 8.230 nan 0.000 0.454 11 K N 1.079 121.491 120.400 0.019 0.000 2.336 11 K HA 0.104 4.409 4.320 -0.025 0.000 0.262 11 K C 0.094 176.672 176.600 -0.037 0.000 0.992 11 K CA -0.313 56.021 56.287 0.078 0.000 0.927 11 K CB 0.357 32.880 32.500 0.040 0.000 0.956 11 K HN 0.084 nan 8.250 nan 0.000 0.495 12 R N 0.257 120.616 120.500 -0.236 0.000 2.523 12 R HA -0.097 4.228 4.340 -0.025 0.000 0.281 12 R C 1.115 177.242 176.300 -0.288 0.000 0.969 12 R CA 1.141 56.878 56.100 -0.605 0.000 1.093 12 R CB -0.181 29.869 30.300 -0.415 0.000 0.917 12 R HN 1.018 nan 8.270 nan 0.000 0.408 13 G N 1.229 109.875 108.800 -0.258 0.000 2.199 13 G HA2 -0.244 3.701 3.960 -0.025 0.000 0.254 13 G HA3 -0.244 3.701 3.960 -0.025 0.000 0.254 13 G C 0.054 174.920 174.900 -0.056 0.000 0.982 13 G CA -0.142 44.887 45.100 -0.119 0.000 0.632 13 G HN 0.489 nan 8.290 nan 0.000 0.529 14 Q N -0.205 119.576 119.800 -0.032 0.000 2.193 14 Q HA 0.449 4.774 4.340 -0.025 0.000 0.246 14 Q C -1.614 174.410 176.000 0.040 0.000 0.959 14 Q CA -1.718 54.093 55.803 0.014 0.000 0.904 14 Q CB 1.349 30.112 28.738 0.042 0.000 1.238 14 Q HN 0.094 nan 8.270 nan 0.000 0.469 15 P HA -0.042 nan 4.420 nan 0.000 0.222 15 P C 0.041 177.389 177.300 0.081 0.000 1.147 15 P CA 1.308 64.461 63.100 0.089 0.000 0.790 15 P CB 0.336 32.160 31.700 0.207 0.000 0.780 16 N N -2.540 116.170 118.700 0.017 0.000 2.214 16 N HA -0.000 4.725 4.740 -0.025 0.000 0.214 16 N C 1.236 176.719 175.510 -0.045 0.000 1.132 16 N CA -0.129 52.939 53.050 0.031 0.000 0.856 16 N CB -0.361 38.181 38.487 0.093 0.000 1.020 16 N HN 0.122 nan 8.380 nan 0.000 0.509 17 H N 1.407 120.421 119.070 -0.093 0.000 2.422 17 H HA -0.148 4.392 4.556 -0.027 0.000 0.298 17 H C 2.259 177.506 175.328 -0.136 0.000 1.098 17 H CA 1.958 57.930 56.048 -0.126 0.000 1.315 17 H CB 0.195 29.910 29.762 -0.079 0.000 1.382 17 H HN 0.078 nan 8.280 nan 0.000 0.523 18 R N 0.164 120.583 120.500 -0.136 0.000 2.139 18 R HA -0.126 4.199 4.340 -0.025 0.000 0.243 18 R C 2.429 178.576 176.300 -0.254 0.000 1.145 18 R CA 1.261 57.259 56.100 -0.170 0.000 0.976 18 R CB -2.394 27.868 30.300 -0.063 0.000 0.866 18 R HN 0.505 nan 8.270 nan 0.000 0.449 19 V N -0.775 118.970 119.914 -0.281 0.000 2.759 19 V HA 0.137 4.242 4.120 -0.025 0.000 0.256 19 V C 2.313 178.220 176.094 -0.312 0.000 1.080 19 V CA 1.575 63.706 62.300 -0.282 0.000 1.101 19 V CB -0.688 30.866 31.823 -0.449 0.000 0.698 19 V HN 0.408 nan 8.190 nan 0.000 0.477 20 L N -0.648 120.321 121.223 -0.423 0.000 2.291 20 L HA 0.095 4.420 4.340 -0.025 0.000 0.214 20 L C 2.719 179.400 176.870 -0.315 0.000 1.120 20 L CA 0.893 55.487 54.840 -0.409 0.000 0.799 20 L CB -0.397 41.284 42.059 -0.631 0.000 0.925 20 L HN 0.248 nan 8.230 nan 0.000 0.446 21 R N -0.787 119.525 120.500 -0.314 0.000 2.334 21 R HA 0.096 4.421 4.340 -0.025 0.000 0.212 21 R C 0.062 176.230 176.300 -0.220 0.000 0.897 21 R CA 0.076 56.046 56.100 -0.216 0.000 1.056 21 R CB -0.121 30.070 30.300 -0.181 0.000 1.046 21 R HN 0.105 nan 8.270 nan 0.000 0.513 22 D N 0.698 120.913 120.400 -0.309 0.000 2.374 22 D HA 0.068 4.693 4.640 -0.025 0.000 0.240 22 D C 1.079 177.109 176.300 -0.449 0.000 1.229 22 D CA -0.020 53.721 54.000 -0.432 0.000 0.895 22 D CB 1.013 41.393 40.800 -0.701 0.000 1.046 22 D HN 0.190 nan 8.370 nan 0.000 0.498 23 G N 2.904 111.531 108.800 -0.289 0.000 2.559 23 G HA2 -0.153 3.792 3.960 -0.025 0.000 0.216 23 G HA3 -0.153 3.792 3.960 -0.025 0.000 0.216 23 G C 1.397 176.163 174.900 -0.222 0.000 1.126 23 G CA 0.616 45.590 45.100 -0.210 0.000 0.778 23 G HN 0.578 nan 8.290 nan 0.000 0.543 24 A N 0.260 122.884 122.820 -0.326 0.000 2.070 24 A HA -0.053 4.252 4.320 -0.025 0.000 0.220 24 A C 1.812 179.279 177.584 -0.196 0.000 1.159 24 A CA 1.344 53.222 52.037 -0.264 0.000 0.656 24 A CB -0.530 18.291 19.000 -0.299 0.000 0.800 24 A HN 0.629 nan 8.150 nan 0.000 0.453 25 H N -1.748 117.143 119.070 -0.299 0.000 2.551 25 H HA 0.407 4.949 4.556 -0.024 0.000 0.271 25 H C 1.305 176.516 175.328 -0.196 0.000 0.984 25 H CA -0.256 55.557 56.048 -0.390 0.000 1.164 25 H CB 0.330 29.525 29.762 -0.944 0.000 1.437 25 H HN 0.692 nan 8.280 nan 0.000 0.550 26 G N 0.967 109.737 108.800 -0.049 0.000 2.472 26 G HA2 -0.211 3.734 3.960 -0.025 0.000 0.205 26 G HA3 -0.211 3.734 3.960 -0.025 0.000 0.205 26 G C -0.577 174.297 174.900 -0.044 0.000 1.270 26 G CA -0.390 44.694 45.100 -0.026 0.000 0.974 26 G HN 0.471 nan 8.290 nan 0.000 0.542 27 S N -0.713 114.979 115.700 -0.013 0.000 2.513 27 S HA 0.970 5.425 4.470 -0.025 0.000 0.299 27 S C -0.199 174.412 174.600 0.019 0.000 1.087 27 S CA 0.553 58.750 58.200 -0.005 0.000 1.012 27 S CB 2.048 65.256 63.200 0.013 0.000 1.044 27 S HN 2.479 nan 8.310 nan 0.000 0.485 28 A N 1.280 124.118 122.820 0.030 0.000 2.408 28 A HA 0.871 5.176 4.320 -0.025 0.000 0.295 28 A C -0.498 177.206 177.584 0.201 0.000 1.040 28 A CA -0.587 51.509 52.037 0.098 0.000 0.707 28 A CB 1.177 20.166 19.000 -0.018 0.000 1.235 28 A HN 1.716 nan 8.150 nan 0.000 0.418 29 A N 1.836 124.812 122.820 0.260 0.000 2.319 29 A HA 0.662 4.967 4.320 -0.025 0.000 0.310 29 A C -0.615 177.098 177.584 0.215 0.000 1.152 29 A CA -0.529 51.647 52.037 0.231 0.000 0.783 29 A CB 0.377 19.448 19.000 0.117 0.000 1.184 29 A HN 1.474 nan 8.150 nan 0.000 0.474 30 F N 3.279 123.243 119.950 0.023 0.000 2.602 30 F HA 0.223 4.734 4.527 -0.027 0.000 0.385 30 F C 1.169 176.844 175.800 -0.208 0.000 1.063 30 F CA 0.522 58.305 58.000 -0.362 0.000 1.233 30 F CB 0.706 39.559 39.000 -0.245 0.000 1.067 30 F HN 0.667 nan 8.300 nan 0.000 0.564 31 R N 4.015 123.928 120.500 -0.979 0.000 2.194 31 R HA 0.504 4.829 4.340 -0.025 0.000 0.194 31 R C -0.367 175.435 176.300 -0.831 0.000 0.985 31 R CA 0.630 56.344 56.100 -0.643 0.000 1.104 31 R CB -0.047 30.042 30.300 -0.352 0.000 1.092 31 R HN 0.616 nan 8.270 nan 0.000 0.555 32 A N 0.787 122.889 122.820 -1.196 0.000 2.597 32 A HA 0.573 4.878 4.320 -0.025 0.000 0.292 32 A C -1.180 176.166 177.584 -0.396 0.000 1.057 32 A CA -0.758 50.915 52.037 -0.607 0.000 0.674 32 A CB 1.173 20.025 19.000 -0.247 0.000 1.278 32 A HN 0.064 nan 8.150 nan 0.000 0.416 33 R N -0.035 120.494 120.500 0.049 0.000 2.539 33 R HA 0.546 4.871 4.340 -0.025 0.000 0.275 33 R C 0.462 176.831 176.300 0.115 0.000 1.077 33 R CA 0.626 56.819 56.100 0.154 0.000 1.097 33 R CB 1.317 31.731 30.300 0.189 0.000 1.018 33 R HN 0.988 nan 8.270 nan 0.000 0.483 34 G N 0.748 109.674 108.800 0.211 0.000 2.694 34 G HA2 0.572 4.517 3.960 -0.025 0.000 0.290 34 G HA3 0.572 4.517 3.960 -0.025 0.000 0.290 34 G C -1.547 173.523 174.900 0.283 0.000 1.386 34 G CA -0.681 44.553 45.100 0.223 0.000 0.872 34 G HN 0.468 nan 8.290 nan 0.000 0.475 35 R N -0.087 120.486 120.500 0.122 0.000 2.564 35 R HA 0.535 4.860 4.340 -0.025 0.000 0.284 35 R C 0.198 176.457 176.300 -0.069 0.000 1.031 35 R CA -0.456 55.705 56.100 0.102 0.000 0.904 35 R CB 1.589 31.944 30.300 0.091 0.000 1.199 35 R HN 0.825 nan 8.270 nan 0.000 0.443 36 T N 1.475 115.963 114.554 -0.111 0.000 2.946 36 T HA 0.070 4.405 4.350 -0.025 0.000 0.311 36 T C 1.486 176.154 174.700 -0.054 0.000 1.063 36 T CA -0.330 61.667 62.100 -0.171 0.000 1.139 36 T CB 0.579 69.403 68.868 -0.074 0.000 0.994 36 T HN 0.596 nan 8.240 nan 0.000 0.547 37 L N 0.290 121.477 121.223 -0.059 0.000 2.179 37 L HA 0.133 4.457 4.340 -0.025 0.000 0.208 37 L C 1.355 178.219 176.870 -0.009 0.000 1.096 37 L CA 0.933 55.756 54.840 -0.029 0.000 0.779 37 L CB -0.115 41.920 42.059 -0.040 0.000 0.922 37 L HN 0.686 nan 8.230 nan 0.000 0.443 38 E N 0.218 120.427 120.200 0.014 0.000 2.202 38 E HA 0.352 4.687 4.350 -0.025 0.000 0.272 38 E C -2.328 174.281 176.600 0.016 0.000 0.951 38 E CA -2.447 53.938 56.400 -0.025 0.000 0.813 38 E CB 1.203 30.844 29.700 -0.099 0.000 1.151 38 E HN -0.121 nan 8.360 nan 0.000 0.398 39 P HA 0.267 nan 4.420 nan 0.000 0.278 39 P C -1.083 176.139 177.300 -0.131 0.000 1.238 39 P CA -0.110 62.981 63.100 -0.014 0.000 0.794 39 P CB 0.597 32.275 31.700 -0.036 0.000 0.955 40 Y N 0.664 120.900 120.300 -0.106 0.000 2.553 40 Y HA 0.405 4.853 4.550 -0.171 0.000 0.347 40 Y C -2.154 173.623 175.900 -0.206 0.000 1.019 40 Y CA -2.761 55.251 58.100 -0.148 0.000 1.032 40 Y CB 2.257 40.631 38.460 -0.144 0.000 1.284 40 Y HN 0.211 nan 8.280 nan 0.000 0.466 41 P HA 0.148 nan 4.420 nan 0.000 0.282 41 P C -1.215 176.025 177.300 -0.101 0.000 1.274 41 P CA -0.096 62.793 63.100 -0.352 0.000 0.770 41 P CB 0.720 32.169 31.700 -0.419 0.000 0.867 42 L N 6.759 127.972 121.223 -0.016 0.000 2.298 42 L HA 0.567 4.892 4.340 -0.025 0.000 0.284 42 L C -0.701 176.297 176.870 0.214 0.000 1.013 42 L CA -0.653 54.223 54.840 0.061 0.000 0.824 42 L CB 1.107 43.200 42.059 0.058 0.000 1.221 42 L HN 0.212 nan 8.230 nan 0.000 0.418 43 V N 2.879 122.897 119.914 0.173 0.000 2.914 43 V HA 0.643 4.747 4.120 -0.025 0.000 0.314 43 V C -0.245 175.885 176.094 0.060 0.000 1.084 43 V CA -0.824 61.592 62.300 0.194 0.000 0.963 43 V CB 1.973 33.882 31.823 0.143 0.000 1.025 43 V HN 0.621 nan 8.190 nan 0.000 0.432 44 I N 3.445 124.002 120.570 -0.022 0.000 2.315 44 I HA 0.803 4.958 4.170 -0.025 0.000 0.291 44 I C 0.381 176.423 176.117 -0.125 0.000 1.006 44 I CA -0.159 61.078 61.300 -0.106 0.000 1.265 44 I CB 1.253 39.144 38.000 -0.182 0.000 1.387 44 I HN 1.057 nan 8.210 nan 0.000 0.475 45 A N 4.658 127.404 122.820 -0.124 0.000 2.572 45 A HA 0.914 5.219 4.320 -0.025 0.000 0.295 45 A C -0.188 177.304 177.584 -0.155 0.000 1.072 45 A CA -0.083 51.667 52.037 -0.479 0.000 0.691 45 A CB 1.551 19.524 19.000 -1.712 0.000 1.291 45 A HN 1.098 nan 8.150 nan 0.000 0.404 46 G N 0.192 108.912 108.800 -0.132 0.000 2.746 46 G HA2 -0.074 3.870 3.960 -0.025 0.000 0.685 46 G HA3 -0.074 3.870 3.960 -0.025 0.000 0.685 46 G C 0.182 175.125 174.900 0.072 0.000 1.350 46 G CA 0.270 45.446 45.100 0.127 0.000 0.837 46 G HN 0.932 nan 8.290 nan 0.000 0.564 47 E N -0.408 119.798 120.200 0.010 0.000 2.338 47 E HA -0.094 4.241 4.350 -0.025 0.000 0.197 47 E C 1.471 177.962 176.600 -0.182 0.000 1.007 47 E CA 0.942 57.271 56.400 -0.119 0.000 0.849 47 E CB -0.044 29.527 29.700 -0.215 0.000 0.774 47 E HN 0.574 nan 8.360 nan 0.000 0.506 48 H N 0.125 119.232 119.070 0.061 0.000 2.539 48 H HA 0.125 4.664 4.556 -0.028 0.000 0.269 48 H C 0.166 175.515 175.328 0.036 0.000 0.980 48 H CA 0.109 56.158 56.048 0.001 0.000 1.152 48 H CB 0.372 30.131 29.762 -0.005 0.000 1.407 48 H HN 0.086 nan 8.280 nan 0.000 0.564 49 N N 0.819 119.607 118.700 0.145 0.000 2.727 49 N HA -0.187 4.538 4.740 -0.025 0.000 0.249 49 N C -0.185 175.398 175.510 0.121 0.000 1.048 49 N CA 0.459 53.579 53.050 0.117 0.000 0.714 49 N CB -1.855 36.710 38.487 0.130 0.000 0.959 49 N HN 0.428 nan 8.380 nan 0.000 0.544 50 I N 1.396 121.988 120.570 0.036 0.000 2.575 50 I HA 0.142 4.297 4.170 -0.025 0.000 0.285 50 I C -1.605 174.114 176.117 -0.662 0.000 1.085 50 I CA -1.458 59.652 61.300 -0.315 0.000 1.403 50 I CB 0.793 38.461 38.000 -0.552 0.000 1.409 50 I HN -0.093 nan 8.210 nan 0.000 0.557 51 P HA 0.144 nan 4.420 nan 0.000 0.285 51 P C -1.775 175.243 177.300 -0.469 0.000 1.259 51 P CA -0.384 62.336 63.100 -0.633 0.000 0.794 51 P CB 0.417 31.538 31.700 -0.966 0.000 0.940 52 W N 3.247 124.592 121.300 0.076 0.000 2.619 52 W HA 0.415 5.031 4.660 -0.073 0.000 0.327 52 W C -0.540 176.023 176.519 0.073 0.000 1.027 52 W CA -0.808 56.647 57.345 0.184 0.000 1.233 52 W CB 1.386 30.897 29.460 0.084 0.000 1.370 52 W HN 0.149 nan 8.180 nan 0.000 0.453 53 L N 5.217 126.591 121.223 0.253 0.000 2.385 53 L HA 0.365 4.690 4.340 -0.025 0.000 0.285 53 L C -0.191 176.750 176.870 0.120 0.000 1.125 53 L CA -0.054 54.728 54.840 -0.097 0.000 0.890 53 L CB -0.346 41.356 42.059 -0.594 0.000 1.251 53 L HN 0.337 nan 8.230 nan 0.000 0.445 54 L N 4.350 125.611 121.223 0.062 0.000 2.416 54 L HA 0.076 4.401 4.340 -0.025 0.000 0.272 54 L C 0.287 177.293 176.870 0.227 0.000 1.161 54 L CA -0.286 54.556 54.840 0.003 0.000 0.845 54 L CB 0.185 42.018 42.059 -0.377 0.000 1.119 54 L HN 0.578 nan 8.230 nan 0.000 0.464 55 H N 4.530 123.773 119.070 0.287 0.000 2.970 55 H HA 0.328 4.876 4.556 -0.014 0.000 0.226 55 H C -0.374 175.096 175.328 0.235 0.000 1.909 55 H CA 0.051 56.298 56.048 0.331 0.000 1.388 55 H CB -0.298 29.639 29.762 0.291 0.000 1.773 55 H HN 0.394 nan 8.280 nan 0.000 0.559 56 L N 4.978 126.214 121.223 0.021 0.000 2.783 56 L HA 0.298 4.623 4.340 -0.025 0.000 0.265 56 L C -2.327 174.343 176.870 -0.334 0.000 1.398 56 L CA -1.844 52.959 54.840 -0.063 0.000 0.802 56 L CB 0.805 42.891 42.059 0.045 0.000 1.126 56 L HN 0.431 nan 8.230 nan 0.000 0.529 57 P HA 0.073 nan 4.420 nan 0.000 0.266 57 P C 0.928 177.966 177.300 -0.437 0.000 1.195 57 P CA 1.017 63.563 63.100 -0.923 0.000 0.768 57 P CB 1.273 32.447 31.700 -0.877 0.000 0.838 58 G N 1.115 109.694 108.800 -0.368 0.000 2.176 58 G HA2 -0.159 3.786 3.960 -0.025 0.000 0.232 58 G HA3 -0.159 3.786 3.960 -0.025 0.000 0.232 58 G C 0.083 174.905 174.900 -0.130 0.000 0.986 58 G CA 0.252 45.236 45.100 -0.193 0.000 0.643 58 G HN 0.951 nan 8.290 nan 0.000 0.522 59 S N -1.419 114.189 115.700 -0.154 0.000 2.661 59 S HA 0.994 5.449 4.470 -0.025 0.000 0.285 59 S C 0.933 175.459 174.600 -0.123 0.000 1.138 59 S CA 0.587 58.735 58.200 -0.086 0.000 0.855 59 S CB 2.182 65.353 63.200 -0.049 0.000 1.136 59 S HN 2.312 nan 8.310 nan 0.000 0.484 60 G N 1.346 110.082 108.800 -0.106 0.000 2.509 60 G HA2 -0.104 3.840 3.960 -0.025 0.000 0.256 60 G HA3 -0.104 3.840 3.960 -0.025 0.000 0.256 60 G C -0.685 174.214 174.900 -0.003 0.000 1.152 60 G CA -0.050 44.916 45.100 -0.223 0.000 0.951 60 G HN 0.997 nan 8.290 nan 0.000 0.559 61 R N -1.050 119.453 120.500 0.005 0.000 2.774 61 R HA 0.621 4.946 4.340 -0.025 0.000 0.272 61 R C -0.356 175.988 176.300 0.073 0.000 1.000 61 R CA -1.072 55.065 56.100 0.061 0.000 0.906 61 R CB 1.364 31.722 30.300 0.097 0.000 1.227 61 R HN 0.476 nan 8.270 nan 0.000 0.468 62 L N 1.678 122.946 121.223 0.076 0.000 2.455 62 L HA 0.202 4.526 4.340 -0.025 0.000 0.272 62 L C -0.227 176.717 176.870 0.122 0.000 1.174 62 L CA -0.305 54.590 54.840 0.091 0.000 0.869 62 L CB 0.494 42.594 42.059 0.068 0.000 1.130 62 L HN 0.220 nan 8.230 nan 0.000 0.474 63 V N 3.402 123.406 119.914 0.150 0.000 2.398 63 V HA 0.232 4.336 4.120 -0.025 0.000 0.286 63 V C 0.219 176.501 176.094 0.313 0.000 1.026 63 V CA -0.849 61.574 62.300 0.206 0.000 0.868 63 V CB 1.586 33.512 31.823 0.171 0.000 0.982 63 V HN 0.638 nan 8.190 nan 0.000 0.443 64 E N 3.006 123.374 120.200 0.281 0.000 2.343 64 E HA 0.684 5.019 4.350 -0.025 0.000 0.269 64 E C 0.341 177.117 176.600 0.293 0.000 1.047 64 E CA 0.028 56.605 56.400 0.294 0.000 0.874 64 E CB 2.137 31.952 29.700 0.192 0.000 1.033 64 E HN 0.889 nan 8.360 nan 0.000 0.409 65 G N 1.194 110.153 108.800 0.265 0.000 2.494 65 G HA2 0.382 4.327 3.960 -0.025 0.000 0.308 65 G HA3 0.382 4.327 3.960 -0.025 0.000 0.308 65 G C -1.380 173.536 174.900 0.026 0.000 1.263 65 G CA -0.678 44.352 45.100 -0.118 0.000 0.840 65 G HN 0.356 nan 8.290 nan 0.000 0.479 66 E N -0.875 119.258 120.200 -0.112 0.000 2.272 66 E HA 0.528 4.863 4.350 -0.025 0.000 0.269 66 E C -1.206 175.427 176.600 0.054 0.000 0.877 66 E CA -0.735 55.720 56.400 0.092 0.000 0.755 66 E CB 3.142 33.019 29.700 0.294 0.000 1.192 66 E HN 0.261 nan 8.360 nan 0.000 0.422 67 V N 3.426 123.279 119.914 -0.102 0.000 2.383 67 V HA 0.296 4.401 4.120 -0.025 0.000 0.275 67 V C -0.998 174.874 176.094 -0.370 0.000 1.036 67 V CA -0.466 61.791 62.300 -0.072 0.000 0.889 67 V CB 0.025 31.807 31.823 -0.069 0.000 0.985 67 V HN 0.572 nan 8.190 nan 0.000 0.459 68 Y N 2.256 122.550 120.300 -0.009 0.000 2.393 68 Y HA 0.686 5.219 4.550 -0.029 0.000 0.341 68 Y C 0.479 176.391 175.900 0.019 0.000 0.988 68 Y CA -0.729 57.375 58.100 0.007 0.000 1.078 68 Y CB 1.881 40.379 38.460 0.063 0.000 1.203 68 Y HN 0.669 nan 8.280 nan 0.000 0.453 69 A N 3.180 126.076 122.820 0.127 0.000 2.309 69 A HA 0.621 4.926 4.320 -0.025 0.000 0.290 69 A C -0.538 177.128 177.584 0.137 0.000 1.206 69 A CA -0.485 51.615 52.037 0.104 0.000 0.850 69 A CB -0.331 18.699 19.000 0.050 0.000 1.118 69 A HN 0.694 nan 8.150 nan 0.000 0.523 70 V N 1.361 121.353 119.914 0.131 0.000 2.769 70 V HA 0.726 4.831 4.120 -0.025 0.000 0.312 70 V C -0.302 175.847 176.094 0.091 0.000 1.061 70 V CA -0.911 61.456 62.300 0.112 0.000 0.931 70 V CB 1.772 33.666 31.823 0.119 0.000 1.010 70 V HN 0.898 nan 8.190 nan 0.000 0.433 71 D N 2.253 122.694 120.400 0.070 0.000 2.433 71 D HA 0.208 4.832 4.640 -0.025 0.000 0.255 71 D C 0.717 177.056 176.300 0.064 0.000 1.226 71 D CA -0.296 53.740 54.000 0.060 0.000 1.015 71 D CB 0.893 41.718 40.800 0.043 0.000 1.091 71 D HN 0.549 nan 8.370 nan 0.000 0.527 72 E N -0.080 120.154 120.200 0.056 0.000 2.150 72 E HA -0.099 4.236 4.350 -0.025 0.000 0.193 72 E C 2.070 178.703 176.600 0.054 0.000 0.985 72 E CA 0.618 57.050 56.400 0.053 0.000 0.814 72 E CB -0.107 29.620 29.700 0.045 0.000 0.752 72 E HN 0.481 nan 8.360 nan 0.000 0.466 73 R N 0.131 120.663 120.500 0.053 0.000 2.073 73 R HA -0.108 4.217 4.340 -0.025 0.000 0.234 73 R C 2.357 178.713 176.300 0.093 0.000 1.134 73 R CA 1.682 57.820 56.100 0.064 0.000 0.952 73 R CB -0.315 30.013 30.300 0.046 0.000 0.850 73 R HN 0.091 nan 8.270 nan 0.000 0.433 74 M N 0.579 120.225 119.600 0.078 0.000 2.132 74 M HA -0.085 4.380 4.480 -0.025 0.000 0.263 74 M C 1.893 178.270 176.300 0.128 0.000 1.065 74 M CA 1.453 56.810 55.300 0.095 0.000 1.122 74 M CB -0.263 32.365 32.600 0.047 0.000 1.365 74 M HN 0.110 nan 8.290 nan 0.000 0.411 75 L N 0.091 121.372 121.223 0.096 0.000 2.046 75 L HA -0.136 4.189 4.340 -0.025 0.000 0.208 75 L C 2.347 179.257 176.870 0.066 0.000 1.077 75 L CA 1.895 56.784 54.840 0.082 0.000 0.747 75 L CB -0.624 41.459 42.059 0.040 0.000 0.896 75 L HN 0.302 nan 8.230 nan 0.000 0.432 76 R N -1.787 118.750 120.500 0.061 0.000 2.096 76 R HA -0.194 4.131 4.340 -0.025 0.000 0.235 76 R C 2.253 178.571 176.300 0.030 0.000 1.127 76 R CA 1.697 57.820 56.100 0.039 0.000 0.968 76 R CB -0.593 29.735 30.300 0.047 0.000 0.861 76 R HN 0.376 nan 8.270 nan 0.000 0.440 77 F N 1.550 121.467 119.950 -0.054 0.000 2.075 77 F HA -0.186 4.326 4.527 -0.024 0.000 0.297 77 F C 1.882 177.613 175.800 -0.116 0.000 1.113 77 F CA 1.497 59.425 58.000 -0.120 0.000 1.218 77 F CB -0.272 38.602 39.000 -0.209 0.000 0.984 77 F HN -0.110 nan 8.300 nan 0.000 0.472 78 L N -0.002 121.163 121.223 -0.097 0.000 2.083 78 L HA -0.230 4.095 4.340 -0.025 0.000 0.209 78 L C 2.163 178.868 176.870 -0.275 0.000 1.083 78 L CA 1.389 56.117 54.840 -0.187 0.000 0.752 78 L CB -0.911 41.153 42.059 0.009 0.000 0.899 78 L HN 0.108 nan 8.230 nan 0.000 0.433 79 D N 0.107 120.457 120.400 -0.084 0.000 2.123 79 D HA -0.192 4.433 4.640 -0.025 0.000 0.196 79 D C 1.799 178.011 176.300 -0.146 0.000 0.992 79 D CA 1.317 55.299 54.000 -0.030 0.000 0.833 79 D CB -0.185 40.634 40.800 0.031 0.000 0.954 79 D HN 0.303 nan 8.370 nan 0.000 0.455 80 D N -0.653 119.617 120.400 -0.215 0.000 2.162 80 D HA -0.089 4.536 4.640 -0.025 0.000 0.203 80 D C 1.806 177.920 176.300 -0.311 0.000 0.967 80 D CA 0.141 54.001 54.000 -0.234 0.000 0.840 80 D CB -0.420 40.246 40.800 -0.223 0.000 0.972 80 D HN 0.159 nan 8.370 nan 0.000 0.482 81 F N 1.870 121.423 119.950 -0.661 0.000 2.161 81 F HA -0.163 4.348 4.527 -0.028 0.000 0.300 81 F C 1.712 177.252 175.800 -0.433 0.000 1.089 81 F CA 1.190 58.816 58.000 -0.624 0.000 1.282 81 F CB 0.314 38.836 39.000 -0.796 0.000 1.010 81 F HN -0.175 nan 8.300 nan 0.000 0.485 82 E N -0.045 119.907 120.200 -0.413 0.000 2.444 82 E HA 0.094 4.429 4.350 -0.025 0.000 0.191 82 E C 0.624 177.186 176.600 -0.063 0.000 1.041 82 E CA 0.530 56.687 56.400 -0.406 0.000 0.883 82 E CB -0.132 29.055 29.700 -0.855 0.000 1.024 82 E HN 0.237 nan 8.360 nan 0.000 0.470 83 S N 0.366 116.006 115.700 -0.101 0.000 3.614 83 S HA -0.206 4.249 4.470 -0.025 0.000 0.360 83 S C 0.369 175.011 174.600 0.070 0.000 1.023 83 S CA 0.622 58.818 58.200 -0.006 0.000 1.114 83 S CB -2.272 60.946 63.200 0.030 0.000 0.907 83 S HN 0.518 nan 8.310 nan 0.000 0.470 84 C N 2.778 122.116 119.300 0.063 0.000 2.536 84 C HA 0.518 4.962 4.460 -0.025 0.000 0.396 84 C C -0.380 174.649 174.990 0.065 0.000 1.279 84 C CA -1.257 57.834 59.018 0.121 0.000 2.148 84 C CB 0.315 28.157 27.740 0.170 0.000 2.584 84 C HN 0.540 nan 8.230 nan 0.000 0.579 85 P HA 0.185 nan 4.420 nan 0.000 0.268 85 P C 0.676 178.022 177.300 0.077 0.000 1.329 85 P CA 0.377 63.529 63.100 0.086 0.000 0.899 85 P CB 0.124 31.856 31.700 0.053 0.000 1.378 86 A N 0.117 122.973 122.820 0.060 0.000 1.929 86 A HA 0.001 4.306 4.320 -0.025 0.000 0.216 86 A C 2.084 179.693 177.584 0.042 0.000 1.176 86 A CA 1.007 53.065 52.037 0.035 0.000 0.628 86 A CB -0.845 18.168 19.000 0.021 0.000 0.816 86 A HN 0.176 nan 8.150 nan 0.000 0.444 87 L N -2.864 118.414 121.223 0.092 0.000 2.379 87 L HA 0.236 4.561 4.340 -0.025 0.000 0.190 87 L C 0.361 177.283 176.870 0.087 0.000 1.111 87 L CA 0.162 55.054 54.840 0.086 0.000 0.820 87 L CB -0.068 42.095 42.059 0.174 0.000 1.046 87 L HN 0.380 nan 8.230 nan 0.000 0.485 88 Y N -0.373 120.064 120.300 0.229 0.000 2.534 88 Y HA 0.421 4.948 4.550 -0.038 0.000 0.329 88 Y C -0.397 175.639 175.900 0.227 0.000 1.154 88 Y CA -0.828 57.443 58.100 0.285 0.000 1.192 88 Y CB 1.263 39.924 38.460 0.335 0.000 1.275 88 Y HN 0.045 nan 8.280 nan 0.000 0.491 89 Q N 0.667 120.711 119.800 0.407 0.000 2.365 89 Q HA 0.442 4.767 4.340 -0.025 0.000 0.269 89 Q C -0.991 175.152 176.000 0.239 0.000 1.061 89 Q CA -0.986 54.971 55.803 0.256 0.000 0.816 89 Q CB 1.974 30.796 28.738 0.139 0.000 1.325 89 Q HN 0.456 nan 8.270 nan 0.000 0.446 90 R N 1.294 121.854 120.500 0.101 0.000 2.220 90 R HA 0.407 4.732 4.340 -0.025 0.000 0.340 90 R C -0.589 175.717 176.300 0.011 0.000 1.076 90 R CA 0.155 56.181 56.100 -0.124 0.000 0.920 90 R CB 0.083 30.189 30.300 -0.324 0.000 1.062 90 R HN 0.870 nan 8.270 nan 0.000 0.469 91 T N -0.355 114.260 114.554 0.100 0.000 2.905 91 T HA 0.577 4.912 4.350 -0.025 0.000 0.283 91 T C -0.292 174.559 174.700 0.252 0.000 1.031 91 T CA -0.812 61.398 62.100 0.183 0.000 1.002 91 T CB 1.618 70.606 68.868 0.201 0.000 1.200 91 T HN 0.170 nan 8.240 nan 0.000 0.560 92 V N 1.855 121.889 119.914 0.200 0.000 2.628 92 V HA 0.803 4.907 4.120 -0.025 0.000 0.306 92 V C -0.153 175.988 176.094 0.078 0.000 1.045 92 V CA -0.883 61.470 62.300 0.088 0.000 0.905 92 V CB 1.072 32.915 31.823 0.032 0.000 0.997 92 V HN 1.061 nan 8.190 nan 0.000 0.436 93 L N 1.972 123.198 121.223 0.003 0.000 2.600 93 L HA 0.777 5.101 4.340 -0.025 0.000 0.257 93 L C -1.130 175.692 176.870 -0.081 0.000 1.048 93 L CA -1.147 53.691 54.840 -0.003 0.000 0.869 93 L CB 2.613 44.671 42.059 -0.003 0.000 1.482 93 L HN 0.479 nan 8.230 nan 0.000 0.408 94 R N 1.053 121.506 120.500 -0.078 0.000 2.346 94 R HA 0.764 5.089 4.340 -0.025 0.000 0.311 94 R C -1.174 175.029 176.300 -0.161 0.000 0.983 94 R CA -0.758 55.279 56.100 -0.105 0.000 0.880 94 R CB 2.265 32.526 30.300 -0.065 0.000 1.100 94 R HN 0.477 nan 8.270 nan 0.000 0.453 95 V N 2.611 122.409 119.914 -0.193 0.000 2.680 95 V HA 0.224 4.329 4.120 -0.025 0.000 0.309 95 V C -0.201 175.815 176.094 -0.131 0.000 1.052 95 V CA -0.878 61.272 62.300 -0.250 0.000 0.908 95 V CB 1.830 33.430 31.823 -0.371 0.000 1.001 95 V HN 0.686 nan 8.190 nan 0.000 0.431 96 Q N 3.126 122.869 119.800 -0.096 0.000 2.288 96 Q HA 0.481 4.806 4.340 -0.025 0.000 0.258 96 Q C -1.042 174.945 176.000 -0.022 0.000 0.957 96 Q CA -0.428 55.348 55.803 -0.046 0.000 0.919 96 Q CB 0.933 29.657 28.738 -0.024 0.000 1.185 96 Q HN 0.645 nan 8.270 nan 0.000 0.408 97 L N 5.164 126.376 121.223 -0.019 0.000 2.367 97 L HA 0.247 4.572 4.340 -0.025 0.000 0.275 97 L C -0.422 176.454 176.870 0.010 0.000 1.129 97 L CA -0.216 54.619 54.840 -0.008 0.000 0.839 97 L CB 0.425 42.471 42.059 -0.023 0.000 1.133 97 L HN 0.518 nan 8.230 nan 0.000 0.453 98 L N 3.427 124.668 121.223 0.029 0.000 2.280 98 L HA 0.453 4.778 4.340 -0.025 0.000 0.287 98 L C 0.525 177.419 176.870 0.040 0.000 1.023 98 L CA -0.335 54.529 54.840 0.040 0.000 0.819 98 L CB 1.309 43.404 42.059 0.061 0.000 1.212 98 L HN 0.733 nan 8.230 nan 0.000 0.420 99 E N 1.073 121.291 120.200 0.030 0.000 2.283 99 E HA 0.144 4.479 4.350 -0.025 0.000 0.271 99 E C 0.167 176.786 176.600 0.032 0.000 1.031 99 E CA -0.582 55.836 56.400 0.029 0.000 0.868 99 E CB 0.878 30.589 29.700 0.018 0.000 1.094 99 E HN 0.680 nan 8.360 nan 0.000 0.401 100 D N -0.321 120.099 120.400 0.034 0.000 2.178 100 D HA -0.023 4.601 4.640 -0.025 0.000 0.201 100 D C 0.244 176.557 176.300 0.021 0.000 0.980 100 D CA 1.175 55.193 54.000 0.029 0.000 0.842 100 D CB 0.264 41.080 40.800 0.027 0.000 0.948 100 D HN 0.237 nan 8.370 nan 0.000 0.472 101 R N -0.638 119.873 120.500 0.018 0.000 2.621 101 R HA 0.790 5.115 4.340 -0.025 0.000 0.292 101 R C -0.237 176.071 176.300 0.013 0.000 0.969 101 R CA -0.879 55.229 56.100 0.014 0.000 0.887 101 R CB 1.405 31.712 30.300 0.011 0.000 1.180 101 R HN 0.170 nan 8.270 nan 0.000 0.450 102 A N 3.721 126.548 122.820 0.011 0.000 2.507 102 A HA 0.413 4.718 4.320 -0.025 0.000 0.235 102 A C -0.971 176.618 177.584 0.007 0.000 1.070 102 A CA -0.551 51.492 52.037 0.010 0.000 0.768 102 A CB -0.555 18.450 19.000 0.009 0.000 1.011 102 A HN 0.733 nan 8.150 nan 0.000 0.502 107 E N 2.052 122.251 120.200 -0.002 0.000 2.212 107 E HA 0.652 4.987 4.350 -0.025 0.000 0.268 107 E C -2.354 174.245 176.600 -0.002 0.000 0.902 107 E CA -1.789 54.609 56.400 -0.002 0.000 0.779 107 E CB 1.605 31.304 29.700 -0.002 0.000 1.172 107 E HN 0.598 nan 8.360 nan 0.000 0.409 108 P HA 0.313 nan 4.420 nan 0.000 0.269 108 P C -2.496 174.801 177.300 -0.004 0.000 1.215 108 P CA -1.126 61.972 63.100 -0.004 0.000 0.780 108 P CB 0.046 31.744 31.700 -0.005 0.000 0.898 109 P HA 0.117 nan 4.420 nan 0.000 0.274 109 P C -0.523 176.773 177.300 -0.006 0.000 1.246 109 P CA -0.292 62.805 63.100 -0.004 0.000 0.795 109 P CB 0.448 32.145 31.700 -0.004 0.000 1.006 110 A N 2.444 125.260 122.820 -0.006 0.000 2.477 110 A HA 0.384 4.689 4.320 -0.025 0.000 0.246 110 A C -1.837 175.740 177.584 -0.011 0.000 1.078 110 A CA -0.929 51.103 52.037 -0.008 0.000 0.770 110 A CB -1.710 17.286 19.000 -0.007 0.000 1.011 110 A HN 0.428 nan 8.150 nan 0.000 0.494 111 P HA 0.105 nan 4.420 nan 0.000 0.266 111 P C 0.713 178.001 177.300 -0.019 0.000 1.193 111 P CA 0.592 63.681 63.100 -0.018 0.000 0.770 111 P CB 0.488 32.175 31.700 -0.022 0.000 0.836 112 T N -2.033 112.508 114.554 -0.020 0.000 3.145 112 T HA 0.623 4.958 4.350 -0.025 0.000 0.281 112 T C 0.146 174.830 174.700 -0.028 0.000 1.003 112 T CA -0.257 61.831 62.100 -0.020 0.000 0.901 112 T CB 0.066 68.926 68.868 -0.014 0.000 1.112 112 T HN 0.476 nan 8.240 nan 0.000 0.535 113 A N 0.374 123.173 122.820 -0.035 0.000 2.515 113 A HA 0.900 5.205 4.320 -0.025 0.000 0.296 113 A C -1.417 176.134 177.584 -0.054 0.000 1.094 113 A CA -0.876 51.133 52.037 -0.047 0.000 0.718 113 A CB 2.300 21.272 19.000 -0.045 0.000 1.307 113 A HN 0.615 nan 8.150 nan 0.000 0.408 114 V N 0.841 120.713 119.914 -0.069 0.000 2.969 114 V HA 0.438 4.543 4.120 -0.025 0.000 0.304 114 V C -0.765 175.273 176.094 -0.095 0.000 1.192 114 V CA -0.472 61.783 62.300 -0.074 0.000 0.962 114 V CB 1.987 33.769 31.823 -0.068 0.000 1.045 114 V HN 1.100 nan 8.190 nan 0.000 0.428 115 Q N 3.897 123.635 119.800 -0.102 0.000 2.286 115 Q HA 0.527 4.852 4.340 -0.025 0.000 0.257 115 Q C -1.158 174.743 176.000 -0.166 0.000 0.941 115 Q CA -0.179 55.544 55.803 -0.133 0.000 0.912 115 Q CB 1.084 29.737 28.738 -0.141 0.000 1.192 115 Q HN 0.879 nan 8.270 nan 0.000 0.410 116 C N 3.376 122.574 119.300 -0.171 0.000 2.889 116 C HA 0.549 4.994 4.460 -0.025 0.000 0.307 116 C C -0.789 174.088 174.990 -0.189 0.000 1.251 116 C CA -0.995 57.937 59.018 -0.144 0.000 1.593 116 C CB 0.976 28.730 27.740 0.024 0.000 2.104 116 C HN 0.815 nan 8.230 nan 0.000 0.476 117 F N 1.067 121.023 119.950 0.009 0.000 2.406 117 F HA 0.598 5.106 4.527 -0.032 0.000 0.327 117 F C 0.582 176.366 175.800 -0.027 0.000 1.153 117 F CA -0.025 57.947 58.000 -0.045 0.000 1.218 117 F CB 0.534 39.468 39.000 -0.110 0.000 1.215 117 F HN 0.294 nan 8.300 nan 0.000 0.570 118 V N 2.222 122.213 119.914 0.127 0.000 3.087 118 V HA 0.425 4.529 4.120 -0.025 0.000 0.306 118 V C -1.771 174.273 176.094 -0.082 0.000 1.187 118 V CA -0.909 61.457 62.300 0.111 0.000 0.999 118 V CB 2.103 34.066 31.823 0.234 0.000 1.049 118 V HN 0.478 nan 8.190 nan 0.000 0.431 119 Y N 4.320 124.772 120.300 0.253 0.000 2.477 119 Y HA 0.605 5.134 4.550 -0.034 0.000 0.349 119 Y C 0.876 177.052 175.900 0.460 0.000 0.977 119 Y CA 0.050 58.281 58.100 0.218 0.000 1.214 119 Y CB 1.228 39.607 38.460 -0.135 0.000 1.124 119 Y HN 0.724 nan 8.280 nan 0.000 0.521 120 S N 3.588 119.618 115.700 0.550 0.000 2.739 120 S HA 0.770 5.225 4.470 -0.025 0.000 0.306 120 S C -0.744 174.181 174.600 0.542 0.000 1.115 120 S CA -1.208 57.304 58.200 0.520 0.000 0.985 120 S CB 2.414 65.872 63.200 0.429 0.000 1.133 120 S HN 0.666 nan 8.310 nan 0.000 0.541 121 R N -0.450 120.313 120.500 0.438 0.000 2.502 121 R HA 0.654 4.979 4.340 -0.025 0.000 0.300 121 R C 0.295 176.838 176.300 0.405 0.000 0.984 121 R CA -0.378 55.917 56.100 0.326 0.000 0.882 121 R CB 1.243 31.672 30.300 0.214 0.000 1.180 121 R HN 0.840 nan 8.270 nan 0.000 0.444 122 A N 2.713 125.703 122.820 0.284 0.000 2.044 122 A HA 0.169 4.474 4.320 -0.025 0.000 0.213 122 A C 0.146 177.762 177.584 0.053 0.000 1.169 122 A CA 0.772 52.951 52.037 0.235 0.000 0.724 122 A CB 0.454 19.489 19.000 0.059 0.000 0.840 122 A HN 0.585 nan 8.150 nan 0.000 0.463 123 T N 1.056 115.586 114.554 -0.040 0.000 2.809 123 T HA 0.602 4.937 4.350 -0.025 0.000 0.284 123 T C -0.985 173.515 174.700 -0.333 0.000 0.992 123 T CA -0.262 61.639 62.100 -0.331 0.000 0.957 123 T CB 0.611 69.346 68.868 -0.221 0.000 0.942 123 T HN 0.408 nan 8.240 nan 0.000 0.439 124 F N 0.697 120.440 119.950 -0.345 0.000 2.713 124 F HA 0.710 5.318 4.527 0.134 0.000 0.311 124 F C -3.217 172.204 175.800 -0.631 0.000 1.141 124 F CA -3.192 54.418 58.000 -0.651 0.000 0.939 124 F CB -0.266 38.379 39.000 -0.592 0.000 1.325 124 F HN 0.159 nan 8.300 nan 0.000 0.453 125 P HA 0.180 nan 4.420 nan 0.000 0.261 125 P C -2.203 174.992 177.300 -0.175 0.000 1.183 125 P CA -0.624 62.160 63.100 -0.527 0.000 0.761 125 P CB 0.448 31.707 31.700 -0.735 0.000 0.785 126 P HA -0.191 nan 4.420 nan 0.000 0.218 126 P C 1.340 178.765 177.300 0.208 0.000 1.148 126 P CA 1.225 64.372 63.100 0.078 0.000 0.822 126 P CB -0.134 31.563 31.700 -0.006 0.000 0.784 127 E N -1.301 119.000 120.200 0.168 0.000 2.333 127 E HA -0.196 4.138 4.350 -0.025 0.000 0.198 127 E C 1.334 178.145 176.600 0.350 0.000 1.007 127 E CA 0.943 57.475 56.400 0.220 0.000 0.845 127 E CB -1.205 28.605 29.700 0.183 0.000 0.766 127 E HN 0.295 nan 8.360 nan 0.000 0.507 128 W N 1.947 123.317 121.300 0.116 0.000 2.350 128 W HA 0.067 4.680 4.660 -0.079 0.000 0.289 128 W C 2.651 179.200 176.519 0.051 0.000 1.215 128 W CA 1.056 58.434 57.345 0.055 0.000 1.236 128 W CB -0.970 28.473 29.460 -0.028 0.000 1.130 128 W HN 0.234 nan 8.180 nan 0.000 0.541 129 A N -0.415 122.595 122.820 0.317 0.000 2.125 129 A HA -0.169 4.136 4.320 -0.025 0.000 0.219 129 A C 1.855 179.620 177.584 0.302 0.000 1.156 129 A CA 1.179 53.368 52.037 0.253 0.000 0.671 129 A CB -0.338 18.824 19.000 0.270 0.000 0.794 129 A HN 0.293 nan 8.150 nan 0.000 0.459 130 Q N -0.648 119.280 119.800 0.212 0.000 2.319 130 Q HA 0.277 4.601 4.340 -0.025 0.000 0.202 130 Q C 0.221 176.243 176.000 0.037 0.000 0.896 130 Q CA -0.100 55.765 55.803 0.105 0.000 0.942 130 Q CB 0.089 28.879 28.738 0.086 0.000 1.083 130 Q HN 0.604 nan 8.270 nan 0.000 0.510 131 L N 2.015 123.294 121.223 0.094 0.000 2.479 131 L HA 0.065 4.390 4.340 -0.025 0.000 0.270 131 L C -1.907 174.959 176.870 -0.006 0.000 1.236 131 L CA -1.543 53.327 54.840 0.050 0.000 0.823 131 L CB -0.398 41.695 42.059 0.056 0.000 1.098 131 L HN -0.131 nan 8.230 nan 0.000 0.500 132 P HA -0.001 nan 4.420 nan 0.000 0.264 132 P C -1.172 176.141 177.300 0.022 0.000 1.183 132 P CA 0.372 63.415 63.100 -0.096 0.000 0.763 132 P CB 0.181 31.824 31.700 -0.095 0.000 0.807 133 H N 1.756 120.787 119.070 -0.065 0.000 2.527 133 H HA 0.265 4.864 4.556 0.071 0.000 0.321 133 H C 0.411 175.671 175.328 -0.113 0.000 1.087 133 H CA -0.578 55.468 56.048 -0.003 0.000 1.337 133 H CB 0.647 30.423 29.762 0.024 0.000 1.440 133 H HN 0.512 nan 8.280 nan 0.000 0.490 134 H N 2.262 121.448 119.070 0.195 0.000 2.472 134 H HA -0.012 4.519 4.556 -0.042 0.000 0.338 134 H C 0.215 175.628 175.328 0.142 0.000 1.133 134 H CA -0.601 55.542 56.048 0.158 0.000 1.216 134 H CB 1.986 31.849 29.762 0.170 0.000 1.497 134 H HN 0.841 nan 8.280 nan 0.000 0.500 135 D N 0.743 121.275 120.400 0.220 0.000 2.277 135 D HA -0.063 4.561 4.640 -0.025 0.000 0.209 135 D C 0.449 176.874 176.300 0.208 0.000 0.970 135 D CA 0.204 54.314 54.000 0.184 0.000 0.874 135 D CB 0.476 41.356 40.800 0.132 0.000 0.982 135 D HN 0.202 nan 8.370 nan 0.000 0.504 136 S N -0.668 115.171 115.700 0.231 0.000 2.776 136 S HA 0.292 4.747 4.470 -0.025 0.000 0.284 136 S C -1.622 173.123 174.600 0.241 0.000 1.160 136 S CA -0.863 57.465 58.200 0.213 0.000 1.051 136 S CB 0.170 63.458 63.200 0.146 0.000 1.037 136 S HN 0.212 nan 8.310 nan 0.000 0.485 137 Y N 4.008 124.383 120.300 0.126 0.000 2.359 137 Y HA 0.538 5.076 4.550 -0.020 0.000 0.330 137 Y C -0.183 175.758 175.900 0.068 0.000 1.143 137 Y CA 0.241 58.376 58.100 0.059 0.000 1.318 137 Y CB 0.769 39.229 38.460 -0.001 0.000 1.234 137 Y HN 0.638 nan 8.280 nan 0.000 0.522 138 D N 3.399 123.326 120.400 -0.788 0.000 2.855 138 D HA 0.112 4.736 4.640 -0.025 0.000 0.241 138 D C 0.322 176.156 176.300 -0.776 0.000 1.277 138 D CA -0.192 53.404 54.000 -0.672 0.000 0.918 138 D CB 2.138 42.794 40.800 -0.239 0.000 1.462 138 D HN 0.585 nan 8.370 nan 0.000 0.559 139 S N 2.644 117.926 115.700 -0.697 0.000 2.387 139 S HA -0.159 4.296 4.470 -0.025 0.000 0.230 139 S C 0.948 175.524 174.600 -0.039 0.000 1.035 139 S CA 1.218 59.325 58.200 -0.155 0.000 1.014 139 S CB 0.024 63.271 63.200 0.078 0.000 0.836 139 S HN 0.498 nan 8.310 nan 0.000 0.466 140 E N 1.190 121.318 120.200 -0.120 0.000 2.394 140 E HA 0.239 4.574 4.350 -0.025 0.000 0.191 140 E C 0.709 177.180 176.600 -0.215 0.000 1.044 140 E CA -0.042 56.284 56.400 -0.124 0.000 0.939 140 E CB 0.119 29.773 29.700 -0.076 0.000 1.089 140 E HN 0.532 nan 8.360 nan 0.000 0.456 141 G N 1.878 110.466 108.800 -0.354 0.000 2.621 141 G HA2 0.151 4.096 3.960 -0.025 0.000 0.271 141 G HA3 0.151 4.096 3.960 -0.025 0.000 0.271 141 G C -1.600 172.939 174.900 -0.603 0.000 1.236 141 G CA -0.882 43.968 45.100 -0.417 0.000 0.958 141 G HN -0.077 nan 8.290 nan 0.000 0.512 142 P HA -0.042 nan 4.420 nan 0.000 0.226 142 P C 1.112 178.304 177.300 -0.181 0.000 1.153 142 P CA 1.221 64.202 63.100 -0.199 0.000 0.777 142 P CB -0.076 31.582 31.700 -0.071 0.000 0.794 143 H N -1.866 117.234 119.070 0.050 0.000 2.457 143 H HA 0.134 4.680 4.556 -0.017 0.000 0.294 143 H C 1.631 176.987 175.328 0.047 0.000 1.064 143 H CA 1.005 57.093 56.048 0.066 0.000 1.330 143 H CB -1.262 28.583 29.762 0.137 0.000 1.395 143 H HN 0.157 nan 8.280 nan 0.000 0.541 144 G N 0.206 108.928 108.800 -0.129 0.000 2.184 144 G HA2 -0.294 3.651 3.960 -0.025 0.000 0.264 144 G HA3 -0.294 3.651 3.960 -0.025 0.000 0.264 144 G C 0.200 175.197 174.900 0.161 0.000 0.975 144 G CA 0.321 45.428 45.100 0.013 0.000 0.642 144 G HN 0.456 nan 8.290 nan 0.000 0.536 145 L N 1.815 123.307 121.223 0.447 0.000 2.422 145 L HA 0.351 4.676 4.340 -0.025 0.000 0.256 145 L C 1.179 178.215 176.870 0.275 0.000 1.202 145 L CA -0.614 54.406 54.840 0.299 0.000 1.119 145 L CB 0.115 42.297 42.059 0.206 0.000 1.383 145 L HN 0.140 nan 8.230 nan 0.000 0.411 146 R N 0.836 121.447 120.500 0.184 0.000 2.491 146 R HA 0.071 4.395 4.340 -0.025 0.000 0.283 146 R C -0.302 176.118 176.300 0.200 0.000 1.072 146 R CA -0.567 55.638 56.100 0.174 0.000 1.048 146 R CB 0.520 30.880 30.300 0.099 0.000 0.983 146 R HN 0.228 nan 8.270 nan 0.000 0.450 147 Y N 2.958 123.332 120.300 0.123 0.000 2.717 147 Y HA -0.056 4.478 4.550 -0.025 0.000 0.330 147 Y C -0.350 175.602 175.900 0.087 0.000 1.217 147 Y CA 0.293 58.458 58.100 0.108 0.000 1.506 147 Y CB 0.357 38.889 38.460 0.121 0.000 1.268 147 Y HN 0.486 nan 8.280 nan 0.000 0.561 148 N N 7.967 126.396 118.700 -0.452 0.000 2.549 148 N HA 0.260 4.984 4.740 -0.025 0.000 0.290 148 N C -2.682 172.582 175.510 -0.411 0.000 1.122 148 N CA -1.888 50.933 53.050 -0.383 0.000 0.885 148 N CB 2.077 40.500 38.487 -0.106 0.000 1.455 148 N HN 0.384 nan 8.380 nan 0.000 0.521 149 P HA 0.069 nan 4.420 nan 0.000 0.253 149 P C 0.201 177.437 177.300 -0.107 0.000 1.260 149 P CA -0.046 62.814 63.100 -0.401 0.000 0.800 149 P CB 0.402 31.899 31.700 -0.339 0.000 1.162 150 R N 1.116 121.609 120.500 -0.012 0.000 2.784 150 R HA 0.194 4.519 4.340 -0.025 0.000 0.266 150 R C 0.913 177.288 176.300 0.126 0.000 1.044 150 R CA 0.363 56.483 56.100 0.033 0.000 1.151 150 R CB 0.289 30.595 30.300 0.010 0.000 1.037 150 R HN 0.194 nan 8.270 nan 0.000 0.478 151 E N 0.000 120.249 120.200 0.081 0.000 2.725 151 E HA 0.000 4.335 4.350 -0.025 0.000 0.291 151 E CA 0.000 56.453 56.400 0.089 0.000 0.976 151 E CB 0.000 29.746 29.700 0.076 0.000 0.812 151 E HN 0.000 nan 8.360 nan 0.000 0.440