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 3l7u_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMANCERTF IAIKPDGVQR GLVGEIIKRF EQKGFRLVGL KFMQASEDLL DATA SEQUENCE KEHYVDLKDR PFFAGLVKYM HSGPVVAMVW EGLNVVKTGR VMLGETNPAD DATA SEQUENCE SKPGTIRGDF CIQVGRNIIH GSDSVESAEK EIGLWFHPEE LVDYTSCAQN DATA SEQUENCE WIYE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.472 174.600 -0.213 0.000 1.055 -1 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 -1 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 0 H N 4.669 123.676 119.070 -0.106 0.000 2.502 0 H HA 0.304 4.861 4.556 0.002 0.000 0.327 0 H C 1.245 176.506 175.328 -0.110 0.000 1.099 0 H CA -0.359 55.629 56.048 -0.099 0.000 1.323 0 H CB 1.399 31.098 29.762 -0.105 0.000 1.450 0 H HN 0.717 nan 8.280 nan 0.000 0.502 1 M N 2.641 122.254 119.600 0.021 0.000 2.159 1 M HA -0.159 4.321 4.480 0.001 0.000 0.263 1 M C 2.086 178.379 176.300 -0.013 0.000 1.063 1 M CA 1.758 57.054 55.300 -0.008 0.000 1.110 1 M CB -0.039 32.557 32.600 -0.005 0.000 1.374 1 M HN 0.758 nan 8.290 nan 0.000 0.411 2 A N 0.743 123.563 122.820 0.000 0.000 1.940 2 A HA -0.181 4.140 4.320 0.001 0.000 0.219 2 A C 1.555 179.102 177.584 -0.062 0.000 1.176 2 A CA 1.963 53.988 52.037 -0.019 0.000 0.631 2 A CB -0.848 18.143 19.000 -0.015 0.000 0.814 2 A HN 0.649 nan 8.150 nan 0.000 0.446 3 N N -0.868 117.742 118.700 -0.150 0.000 2.521 3 N HA -0.017 4.723 4.740 0.001 0.000 0.188 3 N C 0.545 175.939 175.510 -0.192 0.000 1.146 3 N CA 0.707 53.553 53.050 -0.340 0.000 0.893 3 N CB -0.391 37.593 38.487 -0.839 0.000 0.975 3 N HN 0.486 nan 8.380 nan 0.000 0.451 4 C N 0.686 119.932 119.300 -0.089 0.000 2.778 4 C HA 0.207 4.667 4.460 0.001 0.000 0.294 4 C C 1.114 176.097 174.990 -0.012 0.000 1.331 4 C CA -1.157 57.835 59.018 -0.043 0.000 1.741 4 C CB -1.147 26.566 27.740 -0.044 0.000 2.106 4 C HN 0.346 nan 8.230 nan 0.000 0.603 5 E N 2.199 122.398 120.200 -0.000 0.000 2.437 5 E HA 0.097 4.448 4.350 0.001 0.000 0.263 5 E C -0.103 176.502 176.600 0.008 0.000 1.030 5 E CA 0.486 56.891 56.400 0.008 0.000 0.934 5 E CB 0.536 30.245 29.700 0.016 0.000 0.943 5 E HN 0.456 nan 8.360 nan 0.000 0.444 6 R N 2.307 122.809 120.500 0.003 0.000 2.740 6 R HA 0.430 4.770 4.340 0.001 0.000 0.282 6 R C -0.601 175.704 176.300 0.008 0.000 0.969 6 R CA -0.788 55.312 56.100 -0.000 0.000 0.918 6 R CB 1.976 32.271 30.300 -0.009 0.000 1.175 6 R HN 0.515 nan 8.270 nan 0.000 0.464 7 T N 1.010 115.570 114.554 0.010 0.000 2.896 7 T HA 0.515 4.865 4.350 0.001 0.000 0.297 7 T C -1.652 173.097 174.700 0.081 0.000 1.108 7 T CA -0.572 61.548 62.100 0.034 0.000 1.004 7 T CB 1.079 69.934 68.868 -0.021 0.000 1.159 7 T HN 0.372 nan 8.240 nan 0.000 0.499 8 F N 5.558 125.482 119.950 -0.043 0.000 2.404 8 F HA 0.689 5.216 4.527 0.001 0.000 0.354 8 F C -1.028 174.720 175.800 -0.087 0.000 1.122 8 F CA -1.206 56.765 58.000 -0.049 0.000 1.080 8 F CB 0.488 39.488 39.000 -0.001 0.000 1.131 8 F HN 0.299 nan 8.300 nan 0.000 0.471 9 I N 6.034 126.158 120.570 -0.744 0.000 2.436 9 I HA 0.544 4.715 4.170 0.001 0.000 0.289 9 I C -0.461 175.117 176.117 -0.899 0.000 1.010 9 I CA -0.883 60.014 61.300 -0.672 0.000 1.098 9 I CB 1.070 38.806 38.000 -0.440 0.000 1.266 9 I HN 0.727 nan 8.210 nan 0.000 0.434 10 A N 7.562 129.964 122.820 -0.696 0.000 2.330 10 A HA 0.766 5.087 4.320 0.001 0.000 0.313 10 A C -0.489 176.986 177.584 -0.181 0.000 1.124 10 A CA -0.525 51.201 52.037 -0.520 0.000 0.774 10 A CB 0.878 19.525 19.000 -0.589 0.000 1.198 10 A HN 0.636 nan 8.150 nan 0.000 0.465 11 I N 3.056 123.564 120.570 -0.102 0.000 2.337 11 I HA 0.141 4.311 4.170 0.001 0.000 0.291 11 I C 0.543 176.672 176.117 0.020 0.000 1.046 11 I CA -0.130 61.168 61.300 -0.003 0.000 1.324 11 I CB 0.922 38.942 38.000 0.032 0.000 1.409 11 I HN 0.640 nan 8.210 nan 0.000 0.494 12 K N 7.276 127.709 120.400 0.055 0.000 2.149 12 K HA 0.181 4.501 4.320 0.001 0.000 0.245 12 K C -1.555 175.070 176.600 0.042 0.000 1.024 12 K CA -1.260 55.066 56.287 0.066 0.000 0.899 12 K CB 0.271 32.857 32.500 0.143 0.000 1.038 12 K HN 0.223 nan 8.250 nan 0.000 0.496 13 P HA -0.226 nan 4.420 nan 0.000 0.216 13 P C 0.513 177.834 177.300 0.034 0.000 1.150 13 P CA 1.438 64.501 63.100 -0.061 0.000 0.843 13 P CB 0.057 31.601 31.700 -0.261 0.000 0.787 14 D N -1.072 119.396 120.400 0.114 0.000 2.178 14 D HA -0.087 4.554 4.640 0.001 0.000 0.202 14 D C 2.174 178.530 176.300 0.093 0.000 0.974 14 D CA 1.563 55.647 54.000 0.141 0.000 0.841 14 D CB -1.491 39.432 40.800 0.205 0.000 0.953 14 D HN 0.151 nan 8.370 nan 0.000 0.478 15 G N 0.965 109.817 108.800 0.086 0.000 2.408 15 G HA2 -0.156 3.804 3.960 0.001 0.000 0.217 15 G HA3 -0.156 3.804 3.960 0.001 0.000 0.217 15 G C 1.892 176.817 174.900 0.040 0.000 1.150 15 G CA 1.026 46.160 45.100 0.056 0.000 0.776 15 G HN 0.292 nan 8.290 nan 0.000 0.542 16 V N 0.342 120.297 119.914 0.069 0.000 2.307 16 V HA -0.173 3.947 4.120 0.001 0.000 0.245 16 V C 2.941 179.074 176.094 0.065 0.000 1.045 16 V CA 1.720 64.076 62.300 0.093 0.000 1.024 16 V CB -0.433 31.502 31.823 0.186 0.000 0.651 16 V HN 0.278 nan 8.190 nan 0.000 0.449 17 Q N 0.174 120.012 119.800 0.063 0.000 2.135 17 Q HA -0.153 4.188 4.340 0.001 0.000 0.204 17 Q C 2.206 178.226 176.000 0.032 0.000 0.981 17 Q CA 1.457 57.290 55.803 0.050 0.000 0.856 17 Q CB -0.227 28.544 28.738 0.056 0.000 0.902 17 Q HN 0.591 nan 8.270 nan 0.000 0.425 18 R N -0.670 119.845 120.500 0.026 0.000 2.334 18 R HA 0.145 4.485 4.340 0.001 0.000 0.220 18 R C 0.636 176.918 176.300 -0.028 0.000 0.917 18 R CA 0.449 56.554 56.100 0.008 0.000 1.073 18 R CB 0.302 30.614 30.300 0.020 0.000 1.056 18 R HN 0.276 nan 8.270 nan 0.000 0.506 19 G N 1.456 110.238 108.800 -0.031 0.000 2.298 19 G HA2 -0.243 3.718 3.960 0.001 0.000 0.287 19 G HA3 -0.243 3.718 3.960 0.001 0.000 0.287 19 G C 0.272 175.107 174.900 -0.109 0.000 1.075 19 G CA -0.131 44.935 45.100 -0.057 0.000 0.960 19 G HN 0.341 nan 8.290 nan 0.000 0.502 20 L N -0.603 120.549 121.223 -0.119 0.000 2.693 20 L HA 0.160 4.501 4.340 0.001 0.000 0.235 20 L C 2.493 179.291 176.870 -0.120 0.000 1.127 20 L CA -0.148 54.569 54.840 -0.206 0.000 0.914 20 L CB 0.371 42.276 42.059 -0.256 0.000 1.193 20 L HN 0.232 nan 8.230 nan 0.000 0.502 21 V N 0.695 120.574 119.914 -0.060 0.000 2.255 21 V HA -0.239 3.881 4.120 0.001 0.000 0.247 21 V C 2.608 178.701 176.094 -0.002 0.000 1.051 21 V CA 2.421 64.712 62.300 -0.016 0.000 1.018 21 V CB -1.093 30.717 31.823 -0.023 0.000 0.641 21 V HN 0.582 nan 8.190 nan 0.000 0.445 22 G N -0.487 108.299 108.800 -0.024 0.000 2.421 22 G HA2 -0.320 3.641 3.960 0.001 0.000 0.216 22 G HA3 -0.320 3.641 3.960 0.001 0.000 0.216 22 G C 1.510 176.416 174.900 0.011 0.000 1.171 22 G CA 1.100 46.200 45.100 0.000 0.000 0.775 22 G HN 0.535 nan 8.290 nan 0.000 0.543 23 E N 0.681 120.855 120.200 -0.043 0.000 2.077 23 E HA -0.082 4.269 4.350 0.001 0.000 0.193 23 E C 2.407 179.022 176.600 0.026 0.000 0.989 23 E CA 0.891 57.267 56.400 -0.041 0.000 0.800 23 E CB -0.397 29.187 29.700 -0.194 0.000 0.746 23 E HN 0.522 nan 8.360 nan 0.000 0.452 24 I N 0.007 120.594 120.570 0.029 0.000 2.202 24 I HA -0.236 3.934 4.170 0.001 0.000 0.242 24 I C 2.283 178.522 176.117 0.205 0.000 1.091 24 I CA 0.986 62.360 61.300 0.124 0.000 1.368 24 I CB -0.222 37.844 38.000 0.109 0.000 1.058 24 I HN 0.147 nan 8.210 nan 0.000 0.410 25 I N 0.601 121.286 120.570 0.190 0.000 2.226 25 I HA -0.319 3.851 4.170 0.001 0.000 0.245 25 I C 2.615 178.870 176.117 0.230 0.000 1.100 25 I CA 1.337 62.812 61.300 0.293 0.000 1.374 25 I CB -0.412 37.772 38.000 0.307 0.000 1.057 25 I HN 0.202 nan 8.210 nan 0.000 0.413 26 K N 1.283 121.771 120.400 0.147 0.000 2.063 26 K HA -0.207 4.113 4.320 0.001 0.000 0.208 26 K C 2.309 178.941 176.600 0.053 0.000 1.048 26 K CA 1.504 57.851 56.287 0.101 0.000 0.928 26 K CB -0.030 32.510 32.500 0.066 0.000 0.713 26 K HN 0.240 nan 8.250 nan 0.000 0.442 27 R N -0.692 119.825 120.500 0.028 0.000 2.096 27 R HA -0.110 4.231 4.340 0.001 0.000 0.235 27 R C 2.285 178.453 176.300 -0.221 0.000 1.127 27 R CA 1.592 57.640 56.100 -0.087 0.000 0.968 27 R CB -0.303 29.934 30.300 -0.105 0.000 0.861 27 R HN 0.206 nan 8.270 nan 0.000 0.440 28 F N 1.048 120.819 119.950 -0.298 0.000 2.206 28 F HA -0.077 4.451 4.527 0.001 0.000 0.298 28 F C 2.323 177.952 175.800 -0.284 0.000 1.090 28 F CA 1.153 58.845 58.000 -0.514 0.000 1.323 28 F CB -0.096 37.971 39.000 -1.556 0.000 1.028 28 F HN 0.019 nan 8.300 nan 0.000 0.492 29 E N 0.134 120.370 120.200 0.060 0.000 2.051 29 E HA -0.272 4.079 4.350 0.001 0.000 0.192 29 E C 2.245 178.891 176.600 0.076 0.000 0.991 29 E CA 1.459 57.980 56.400 0.201 0.000 0.799 29 E CB -0.348 29.500 29.700 0.246 0.000 0.748 29 E HN 0.572 nan 8.360 nan 0.000 0.449 30 Q N 1.039 120.845 119.800 0.009 0.000 2.224 30 Q HA -0.181 4.159 4.340 0.001 0.000 0.203 30 Q C 1.892 177.829 176.000 -0.105 0.000 0.970 30 Q CA 1.354 57.135 55.803 -0.036 0.000 0.865 30 Q CB -0.114 28.601 28.738 -0.038 0.000 0.922 30 Q HN -0.068 nan 8.270 nan 0.000 0.445 31 K N 0.634 120.932 120.400 -0.170 0.000 2.097 31 K HA -0.032 4.289 4.320 0.001 0.000 0.205 31 K C 1.167 177.532 176.600 -0.391 0.000 1.050 31 K CA 1.804 57.904 56.287 -0.312 0.000 0.938 31 K CB -0.206 32.039 32.500 -0.424 0.000 0.718 31 K HN 0.482 nan 8.250 nan 0.000 0.442 32 G N -1.834 106.805 108.800 -0.268 0.000 2.205 32 G HA2 -0.153 3.808 3.960 0.001 0.000 0.180 32 G HA3 -0.153 3.808 3.960 0.001 0.000 0.180 32 G C -0.215 174.641 174.900 -0.074 0.000 1.004 32 G CA -0.203 44.774 45.100 -0.206 0.000 0.670 32 G HN 0.106 nan 8.290 nan 0.000 0.496 33 F N 1.473 121.514 119.950 0.151 0.000 2.459 33 F HA 0.621 5.148 4.527 0.001 0.000 0.346 33 F C 1.182 177.265 175.800 0.471 0.000 1.128 33 F CA -0.485 57.696 58.000 0.301 0.000 1.268 33 F CB 0.663 39.858 39.000 0.324 0.000 1.161 33 F HN 0.035 nan 8.300 nan 0.000 0.583 34 R N 2.602 123.488 120.500 0.643 0.000 2.407 34 R HA 0.434 4.775 4.340 0.001 0.000 0.303 34 R C -0.899 175.555 176.300 0.258 0.000 0.981 34 R CA -0.862 55.477 56.100 0.397 0.000 0.905 34 R CB 0.967 31.334 30.300 0.111 0.000 1.099 34 R HN 0.701 nan 8.270 nan 0.000 0.459 35 L N 4.909 126.131 121.223 -0.001 0.000 2.410 35 L HA 0.062 4.402 4.340 0.001 0.000 0.273 35 L C 0.353 177.081 176.870 -0.238 0.000 1.144 35 L CA -0.060 54.440 54.840 -0.567 0.000 0.863 35 L CB 1.320 43.064 42.059 -0.525 0.000 1.140 35 L HN 0.645 nan 8.230 nan 0.000 0.463 36 V N 3.413 123.099 119.914 -0.380 0.000 2.996 36 V HA 0.313 4.434 4.120 0.001 0.000 0.235 36 V C 0.718 176.642 176.094 -0.284 0.000 1.205 36 V CA 0.567 62.730 62.300 -0.228 0.000 1.225 36 V CB 0.887 32.587 31.823 -0.206 0.000 0.995 36 V HN 0.814 nan 8.190 nan 0.000 0.484 37 G N 0.345 108.869 108.800 -0.460 0.000 2.591 37 G HA2 0.661 4.622 3.960 0.001 0.000 0.306 37 G HA3 0.661 4.622 3.960 0.001 0.000 0.306 37 G C -2.122 172.628 174.900 -0.250 0.000 1.334 37 G CA -0.380 44.444 45.100 -0.460 0.000 0.981 37 G HN 0.109 nan 8.290 nan 0.000 0.491 38 L N 1.355 122.632 121.223 0.091 0.000 2.614 38 L HA 0.733 5.074 4.340 0.001 0.000 0.264 38 L C -0.951 176.061 176.870 0.235 0.000 0.940 38 L CA -0.623 54.301 54.840 0.139 0.000 0.903 38 L CB 1.734 43.778 42.059 -0.025 0.000 1.306 38 L HN 0.794 nan 8.230 nan 0.000 0.410 39 K N 3.325 123.875 120.400 0.251 0.000 2.546 39 K HA 0.543 4.863 4.320 0.001 0.000 0.264 39 K C -1.817 174.912 176.600 0.215 0.000 0.937 39 K CA -0.741 55.657 56.287 0.184 0.000 0.833 39 K CB 1.935 34.497 32.500 0.104 0.000 1.378 39 K HN 0.292 nan 8.250 nan 0.000 0.432 40 F N 4.912 124.878 119.950 0.028 0.000 2.404 40 F HA 0.538 5.066 4.527 0.001 0.000 0.354 40 F C -0.557 175.250 175.800 0.011 0.000 1.122 40 F CA -0.551 57.460 58.000 0.018 0.000 1.080 40 F CB 1.150 40.156 39.000 0.010 0.000 1.131 40 F HN 0.706 nan 8.300 nan 0.000 0.471 41 M N 4.392 123.769 119.600 -0.371 0.000 2.520 41 M HA 0.384 4.864 4.480 0.001 0.000 0.280 41 M C -1.831 174.267 176.300 -0.336 0.000 1.232 41 M CA -0.929 54.206 55.300 -0.274 0.000 0.892 41 M CB 2.227 34.770 32.600 -0.095 0.000 1.728 41 M HN 0.538 nan 8.290 nan 0.000 0.475 42 Q N 2.105 121.743 119.800 -0.269 0.000 2.360 42 Q HA 0.653 4.993 4.340 0.001 0.000 0.254 42 Q C -0.745 175.160 176.000 -0.158 0.000 0.975 42 Q CA -0.333 55.321 55.803 -0.249 0.000 0.912 42 Q CB 1.544 30.112 28.738 -0.283 0.000 1.212 42 Q HN 0.868 nan 8.270 nan 0.000 0.452 43 A N 3.563 126.326 122.820 -0.095 0.000 2.491 43 A HA 0.254 4.574 4.320 0.001 0.000 0.261 43 A C 0.323 177.929 177.584 0.037 0.000 1.101 43 A CA -0.021 51.970 52.037 -0.077 0.000 0.772 43 A CB 0.133 19.124 19.000 -0.015 0.000 1.043 43 A HN 0.867 nan 8.150 nan 0.000 0.501 44 S N 2.198 117.882 115.700 -0.027 0.000 2.584 44 S HA 0.115 4.586 4.470 0.001 0.000 0.270 44 S C 0.742 175.322 174.600 -0.032 0.000 1.346 44 S CA 0.162 58.388 58.200 0.043 0.000 1.018 44 S CB 0.622 63.791 63.200 -0.050 0.000 0.899 44 S HN 0.719 nan 8.310 nan 0.000 0.542 45 E N 0.867 120.968 120.200 -0.164 0.000 2.118 45 E HA -0.185 4.165 4.350 0.001 0.000 0.195 45 E C 1.159 177.700 176.600 -0.097 0.000 0.992 45 E CA 1.516 57.797 56.400 -0.198 0.000 0.804 45 E CB -0.194 29.328 29.700 -0.297 0.000 0.741 45 E HN 0.681 nan 8.360 nan 0.000 0.458 46 D N 0.731 121.075 120.400 -0.093 0.000 2.117 46 D HA -0.152 4.489 4.640 0.001 0.000 0.197 46 D C 1.967 178.212 176.300 -0.090 0.000 0.987 46 D CA 0.621 54.580 54.000 -0.069 0.000 0.829 46 D CB -0.237 40.519 40.800 -0.073 0.000 0.961 46 D HN 0.064 nan 8.370 nan 0.000 0.460 47 L N 0.370 121.493 121.223 -0.166 0.000 2.046 47 L HA -0.095 4.246 4.340 0.001 0.000 0.208 47 L C 2.149 178.888 176.870 -0.217 0.000 1.077 47 L CA 1.332 55.995 54.840 -0.295 0.000 0.747 47 L CB -0.328 41.427 42.059 -0.507 0.000 0.896 47 L HN 0.011 nan 8.230 nan 0.000 0.432 48 L N -0.951 120.216 121.223 -0.094 0.000 2.141 48 L HA -0.178 4.162 4.340 0.001 0.000 0.209 48 L C 2.514 179.538 176.870 0.257 0.000 1.094 48 L CA 1.146 56.053 54.840 0.111 0.000 0.763 48 L CB -0.515 41.641 42.059 0.162 0.000 0.908 48 L HN 0.202 nan 8.230 nan 0.000 0.437 49 K N -0.200 120.305 120.400 0.176 0.000 2.097 49 K HA -0.213 4.108 4.320 0.001 0.000 0.205 49 K C 2.053 178.803 176.600 0.251 0.000 1.050 49 K CA 1.239 57.721 56.287 0.324 0.000 0.938 49 K CB 0.028 32.670 32.500 0.237 0.000 0.718 49 K HN 0.074 nan 8.250 nan 0.000 0.442 50 E N 0.182 120.445 120.200 0.106 0.000 2.158 50 E HA -0.155 4.195 4.350 0.001 0.000 0.191 50 E C 1.802 178.429 176.600 0.045 0.000 0.982 50 E CA 1.099 57.525 56.400 0.043 0.000 0.823 50 E CB -0.036 29.646 29.700 -0.031 0.000 0.766 50 E HN 0.319 nan 8.360 nan 0.000 0.468 51 H N -1.139 117.890 119.070 -0.067 0.000 2.357 51 H HA -0.104 4.453 4.556 0.001 0.000 0.301 51 H C 0.188 175.407 175.328 -0.182 0.000 1.082 51 H CA 1.164 57.122 56.048 -0.150 0.000 1.342 51 H CB 0.157 29.793 29.762 -0.211 0.000 1.389 51 H HN 0.214 nan 8.280 nan 0.000 0.511 52 Y N 0.498 120.904 120.300 0.176 0.000 2.867 52 Y HA 0.119 4.669 4.550 0.001 0.000 0.351 52 Y C 1.608 177.616 175.900 0.181 0.000 1.046 52 Y CA -0.170 58.043 58.100 0.189 0.000 1.520 52 Y CB 0.306 38.990 38.460 0.372 0.000 1.337 52 Y HN -0.005 nan 8.280 nan 0.000 0.525 53 V N 0.122 120.123 119.914 0.144 0.000 2.626 53 V HA -0.229 3.892 4.120 0.001 0.000 0.252 53 V C 1.244 177.324 176.094 -0.023 0.000 1.067 53 V CA 2.166 64.490 62.300 0.041 0.000 1.081 53 V CB 0.055 31.884 31.823 0.010 0.000 0.686 53 V HN 0.413 nan 8.190 nan 0.000 0.468 54 D N -0.115 120.294 120.400 0.015 0.000 2.348 54 D HA 0.023 4.664 4.640 0.001 0.000 0.216 54 D C 1.371 177.668 176.300 -0.004 0.000 0.970 54 D CA 0.923 54.924 54.000 0.002 0.000 0.889 54 D CB 0.035 40.849 40.800 0.024 0.000 0.912 54 D HN 0.460 nan 8.370 nan 0.000 0.524 55 L N 0.400 121.633 121.223 0.016 0.000 2.910 55 L HA 0.204 4.544 4.340 0.001 0.000 0.252 55 L C 1.901 178.600 176.870 -0.285 0.000 1.195 55 L CA -0.208 54.642 54.840 0.017 0.000 1.003 55 L CB 0.213 42.403 42.059 0.218 0.000 1.328 55 L HN -0.067 nan 8.230 nan 0.000 0.540 56 K N -0.813 119.220 120.400 -0.612 0.000 2.211 56 K HA -0.110 4.211 4.320 0.001 0.000 0.203 56 K C 0.494 176.689 176.600 -0.676 0.000 1.050 56 K CA 1.301 56.832 56.287 -1.260 0.000 0.945 56 K CB 0.029 32.063 32.500 -0.777 0.000 0.732 56 K HN 0.214 nan 8.250 nan 0.000 0.451 57 D N 0.707 120.916 120.400 -0.318 0.000 2.339 57 D HA 0.042 4.682 4.640 0.001 0.000 0.217 57 D C 0.089 176.337 176.300 -0.087 0.000 1.050 57 D CA 0.120 54.023 54.000 -0.162 0.000 0.856 57 D CB 0.294 41.028 40.800 -0.111 0.000 0.922 57 D HN 0.119 nan 8.370 nan 0.000 0.518 58 R N 1.603 122.069 120.500 -0.056 0.000 2.539 58 R HA 0.131 4.471 4.340 0.001 0.000 0.275 58 R C -1.304 175.007 176.300 0.019 0.000 1.077 58 R CA -1.196 54.917 56.100 0.022 0.000 1.097 58 R CB 0.007 30.366 30.300 0.098 0.000 1.018 58 R HN -0.028 nan 8.270 nan 0.000 0.483 59 P HA -0.086 nan 4.420 nan 0.000 0.220 59 P C 0.255 177.307 177.300 -0.414 0.000 1.148 59 P CA 1.308 64.222 63.100 -0.309 0.000 0.803 59 P CB 0.160 31.541 31.700 -0.530 0.000 0.782 60 F N -2.181 117.813 119.950 0.074 0.000 2.750 60 F HA 0.274 4.801 4.527 0.001 0.000 0.297 60 F C 1.674 177.517 175.800 0.072 0.000 1.138 60 F CA -0.736 57.295 58.000 0.052 0.000 1.346 60 F CB -0.753 38.257 39.000 0.017 0.000 0.965 60 F HN -0.227 nan 8.300 nan 0.000 0.514 61 F N 1.307 121.297 119.950 0.066 0.000 2.206 61 F HA -0.016 4.511 4.527 0.001 0.000 0.298 61 F C 2.192 178.009 175.800 0.027 0.000 1.090 61 F CA 1.322 59.340 58.000 0.029 0.000 1.323 61 F CB -0.244 38.766 39.000 0.017 0.000 1.028 61 F HN 0.030 nan 8.300 nan 0.000 0.492 62 A N 0.207 123.025 122.820 -0.003 0.000 1.933 62 A HA -0.016 4.305 4.320 0.001 0.000 0.218 62 A C 2.459 179.991 177.584 -0.087 0.000 1.175 62 A CA 1.592 53.577 52.037 -0.087 0.000 0.628 62 A CB -1.730 17.279 19.000 0.014 0.000 0.814 62 A HN 0.481 nan 8.150 nan 0.000 0.444 63 G N -0.559 108.243 108.800 0.004 0.000 2.421 63 G HA2 -0.027 3.933 3.960 0.001 0.000 0.217 63 G HA3 -0.027 3.933 3.960 0.001 0.000 0.217 63 G C 1.467 176.371 174.900 0.007 0.000 1.143 63 G CA 1.015 46.138 45.100 0.037 0.000 0.784 63 G HN 0.441 nan 8.290 nan 0.000 0.541 64 L N 0.796 121.978 121.223 -0.067 0.000 2.056 64 L HA 0.034 4.375 4.340 0.001 0.000 0.207 64 L C 2.864 179.643 176.870 -0.152 0.000 1.078 64 L CA 1.341 56.106 54.840 -0.125 0.000 0.749 64 L CB -0.327 41.577 42.059 -0.259 0.000 0.901 64 L HN 0.066 nan 8.230 nan 0.000 0.433 65 V N -0.196 119.541 119.914 -0.294 0.000 2.358 65 V HA -0.229 3.891 4.120 0.001 0.000 0.246 65 V C 2.691 178.746 176.094 -0.065 0.000 1.047 65 V CA 1.727 63.895 62.300 -0.219 0.000 1.035 65 V CB -0.789 30.784 31.823 -0.417 0.000 0.658 65 V HN 0.438 nan 8.190 nan 0.000 0.452 66 K N -0.313 120.057 120.400 -0.050 0.000 2.057 66 K HA -0.222 4.098 4.320 0.001 0.000 0.207 66 K C 2.232 178.894 176.600 0.103 0.000 1.049 66 K CA 2.054 58.359 56.287 0.030 0.000 0.931 66 K CB -0.390 32.126 32.500 0.027 0.000 0.714 66 K HN 0.611 nan 8.250 nan 0.000 0.440 67 Y N 0.478 120.778 120.300 0.000 0.000 2.163 67 Y HA -0.156 4.395 4.550 0.001 0.000 0.288 67 Y C 2.059 177.983 175.900 0.041 0.000 1.136 67 Y CA 1.537 59.645 58.100 0.014 0.000 1.147 67 Y CB -0.063 38.394 38.460 -0.006 0.000 0.987 67 Y HN -0.053 nan 8.280 nan 0.000 0.509 68 M N -0.474 119.051 119.600 -0.125 0.000 2.549 68 M HA -0.163 4.318 4.480 0.001 0.000 0.260 68 M C 1.424 177.684 176.300 -0.067 0.000 1.076 68 M CA 1.523 56.739 55.300 -0.139 0.000 1.090 68 M CB -1.248 31.434 32.600 0.137 0.000 1.418 68 M HN 0.517 nan 8.290 nan 0.000 0.486 69 H N -0.292 118.702 119.070 -0.126 0.000 2.595 69 H HA 0.066 4.622 4.556 0.001 0.000 0.265 69 H C 1.995 177.253 175.328 -0.116 0.000 0.953 69 H CA 1.215 57.202 56.048 -0.101 0.000 1.197 69 H CB 0.476 30.195 29.762 -0.072 0.000 1.438 69 H HN 0.318 nan 8.280 nan 0.000 0.531 70 S N -1.266 114.351 115.700 -0.139 0.000 2.402 70 S HA 0.081 4.551 4.470 0.001 0.000 0.229 70 S C 1.276 175.763 174.600 -0.189 0.000 1.021 70 S CA 0.578 58.697 58.200 -0.135 0.000 0.974 70 S CB -0.066 63.100 63.200 -0.056 0.000 0.800 70 S HN 0.435 nan 8.310 nan 0.000 0.484 71 G N 1.287 109.942 108.800 -0.242 0.000 2.605 71 G HA2 0.640 4.600 3.960 0.001 0.000 0.296 71 G HA3 0.640 4.600 3.960 0.001 0.000 0.296 71 G C -3.322 171.441 174.900 -0.227 0.000 1.304 71 G CA -1.952 43.028 45.100 -0.199 0.000 0.941 71 G HN 0.132 nan 8.290 nan 0.000 0.475 72 P HA 0.382 nan 4.420 nan 0.000 0.274 72 P C -0.097 177.057 177.300 -0.244 0.000 1.231 72 P CA -0.202 62.676 63.100 -0.370 0.000 0.790 72 P CB 1.597 32.899 31.700 -0.664 0.000 0.951 73 V N -0.845 118.925 119.914 -0.240 0.000 2.960 73 V HA 0.588 4.709 4.120 0.001 0.000 0.315 73 V C -0.451 175.653 176.094 0.016 0.000 1.087 73 V CA -1.068 61.199 62.300 -0.056 0.000 0.982 73 V CB 2.000 33.831 31.823 0.013 0.000 1.039 73 V HN 0.217 nan 8.190 nan 0.000 0.437 74 V N 2.593 122.567 119.914 0.100 0.000 2.311 74 V HA 0.751 4.871 4.120 0.001 0.000 0.275 74 V C 0.673 176.777 176.094 0.015 0.000 1.022 74 V CA 0.067 62.458 62.300 0.151 0.000 0.830 74 V CB 0.828 32.757 31.823 0.176 0.000 1.012 74 V HN 1.298 nan 8.190 nan 0.000 0.452 75 A N 7.325 130.179 122.820 0.057 0.000 2.301 75 A HA 0.910 5.231 4.320 0.001 0.000 0.298 75 A C -0.306 177.430 177.584 0.253 0.000 1.185 75 A CA -0.342 51.726 52.037 0.051 0.000 0.830 75 A CB 0.554 19.660 19.000 0.176 0.000 1.112 75 A HN 0.813 nan 8.150 nan 0.000 0.508 76 M N 2.088 121.703 119.600 0.025 0.000 2.501 76 M HA 0.482 4.963 4.480 0.001 0.000 0.293 76 M C -1.365 174.801 176.300 -0.223 0.000 1.192 76 M CA -0.685 54.563 55.300 -0.087 0.000 0.886 76 M CB 2.587 35.112 32.600 -0.124 0.000 1.710 76 M HN 0.303 nan 8.290 nan 0.000 0.457 77 V N 1.273 120.905 119.914 -0.469 0.000 2.483 77 V HA 0.493 4.613 4.120 0.001 0.000 0.297 77 V C -1.612 174.192 176.094 -0.484 0.000 1.027 77 V CA -0.482 61.584 62.300 -0.390 0.000 0.855 77 V CB 1.570 33.099 31.823 -0.490 0.000 0.995 77 V HN 0.805 nan 8.190 nan 0.000 0.424 78 W N 2.153 123.318 121.300 -0.225 0.000 2.689 78 W HA 0.694 5.354 4.660 0.001 0.000 0.340 78 W C 0.054 176.501 176.519 -0.120 0.000 1.060 78 W CA -0.436 56.809 57.345 -0.165 0.000 1.218 78 W CB 1.577 30.888 29.460 -0.249 0.000 1.410 78 W HN 0.504 nan 8.180 nan 0.000 0.528 79 E N 1.335 121.667 120.200 0.219 0.000 2.222 79 E HA 0.733 5.083 4.350 0.001 0.000 0.267 79 E C -0.166 176.614 176.600 0.301 0.000 0.884 79 E CA -0.607 55.883 56.400 0.150 0.000 0.764 79 E CB 1.722 31.467 29.700 0.075 0.000 1.169 79 E HN 0.656 nan 8.360 nan 0.000 0.413 80 G N 2.514 111.465 108.800 0.253 0.000 2.316 80 G HA2 0.106 4.067 3.960 0.001 0.000 0.296 80 G HA3 0.106 4.067 3.960 0.001 0.000 0.296 80 G C -1.629 173.468 174.900 0.328 0.000 1.399 80 G CA -0.988 44.407 45.100 0.492 0.000 0.833 80 G HN 0.474 nan 8.290 nan 0.000 0.565 81 L N 1.341 122.812 121.223 0.412 0.000 2.534 81 L HA 0.188 4.529 4.340 0.001 0.000 0.271 81 L C 0.871 177.910 176.870 0.282 0.000 1.178 81 L CA 0.921 55.917 54.840 0.261 0.000 0.907 81 L CB -1.080 41.170 42.059 0.318 0.000 1.164 81 L HN 0.911 nan 8.230 nan 0.000 0.482 82 N N 2.147 120.934 118.700 0.144 0.000 2.716 82 N HA -0.204 4.537 4.740 0.001 0.000 0.250 82 N C 1.265 176.814 175.510 0.066 0.000 1.033 82 N CA 0.463 53.573 53.050 0.101 0.000 0.727 82 N CB -0.875 37.675 38.487 0.105 0.000 0.950 82 N HN 0.594 nan 8.380 nan 0.000 0.541 83 V N -3.608 116.280 119.914 -0.044 0.000 2.332 83 V HA -0.276 3.845 4.120 0.001 0.000 0.248 83 V C 2.110 178.097 176.094 -0.178 0.000 1.055 83 V CA 2.058 64.152 62.300 -0.344 0.000 1.038 83 V CB -0.708 30.879 31.823 -0.393 0.000 0.651 83 V HN 0.309 nan 8.190 nan 0.000 0.450 84 V N 0.384 120.256 119.914 -0.069 0.000 2.233 84 V HA -0.309 3.812 4.120 0.001 0.000 0.247 84 V C 2.641 178.727 176.094 -0.013 0.000 1.050 84 V CA 2.734 65.016 62.300 -0.029 0.000 1.010 84 V CB -0.824 30.999 31.823 0.001 0.000 0.637 84 V HN 0.595 nan 8.190 nan 0.000 0.444 85 K N 0.208 120.611 120.400 0.006 0.000 2.002 85 K HA -0.213 4.107 4.320 0.001 0.000 0.209 85 K C 2.270 178.883 176.600 0.022 0.000 1.048 85 K CA 2.210 58.508 56.287 0.019 0.000 0.930 85 K CB -0.389 32.129 32.500 0.030 0.000 0.714 85 K HN 0.697 nan 8.250 nan 0.000 0.438 86 T N -2.406 112.174 114.554 0.043 0.000 2.904 86 T HA 0.004 4.354 4.350 0.001 0.000 0.267 86 T C 2.044 176.761 174.700 0.028 0.000 1.059 86 T CA 0.925 63.067 62.100 0.070 0.000 1.137 86 T CB -0.577 68.406 68.868 0.192 0.000 0.879 86 T HN 0.327 nan 8.240 nan 0.000 0.467 87 G N 1.837 110.631 108.800 -0.011 0.000 2.440 87 G HA2 -0.213 3.747 3.960 0.001 0.000 0.218 87 G HA3 -0.213 3.747 3.960 0.001 0.000 0.218 87 G C 1.925 176.833 174.900 0.015 0.000 1.154 87 G CA 0.248 45.355 45.100 0.013 0.000 0.767 87 G HN 0.357 nan 8.290 nan 0.000 0.552 88 R N 0.087 120.588 120.500 0.002 0.000 2.096 88 R HA -0.022 4.319 4.340 0.001 0.000 0.235 88 R C 2.705 179.002 176.300 -0.005 0.000 1.127 88 R CA 0.990 57.090 56.100 -0.001 0.000 0.968 88 R CB -1.088 29.213 30.300 0.002 0.000 0.861 88 R HN 0.374 nan 8.270 nan 0.000 0.440 89 V N 1.486 121.394 119.914 -0.009 0.000 2.343 89 V HA -0.249 3.872 4.120 0.001 0.000 0.247 89 V C 2.458 178.526 176.094 -0.044 0.000 1.051 89 V CA 1.760 64.049 62.300 -0.019 0.000 1.036 89 V CB -0.442 31.374 31.823 -0.012 0.000 0.654 89 V HN 0.244 nan 8.190 nan 0.000 0.451 90 M N -1.021 118.532 119.600 -0.078 0.000 2.159 90 M HA -0.149 4.331 4.480 0.001 0.000 0.263 90 M C 2.071 178.316 176.300 -0.092 0.000 1.063 90 M CA 1.680 56.894 55.300 -0.143 0.000 1.110 90 M CB -0.390 32.015 32.600 -0.326 0.000 1.374 90 M HN 0.247 nan 8.290 nan 0.000 0.411 91 L N -0.212 120.990 121.223 -0.036 0.000 2.156 91 L HA 0.103 4.443 4.340 0.001 0.000 0.208 91 L C 1.282 178.160 176.870 0.014 0.000 1.095 91 L CA 1.369 56.221 54.840 0.019 0.000 0.770 91 L CB -1.037 41.048 42.059 0.043 0.000 0.914 91 L HN 0.475 nan 8.230 nan 0.000 0.439 92 G N -0.790 108.009 108.800 -0.002 0.000 2.757 92 G HA2 -0.170 3.790 3.960 0.001 0.000 0.638 92 G HA3 -0.170 3.790 3.960 0.001 0.000 0.638 92 G C -0.540 174.369 174.900 0.014 0.000 1.344 92 G CA -0.825 44.274 45.100 -0.001 0.000 0.855 92 G HN 0.043 nan 8.290 nan 0.000 0.537 93 E N -0.012 120.196 120.200 0.013 0.000 2.413 93 E HA 0.208 4.559 4.350 0.001 0.000 0.263 93 E C 1.902 178.524 176.600 0.038 0.000 1.015 93 E CA 0.574 56.989 56.400 0.024 0.000 0.916 93 E CB 0.394 30.104 29.700 0.017 0.000 0.947 93 E HN 0.568 nan 8.360 nan 0.000 0.440 94 T N 1.520 116.105 114.554 0.051 0.000 2.665 94 T HA -0.187 4.163 4.350 0.001 0.000 0.268 94 T C 1.000 175.737 174.700 0.061 0.000 1.035 94 T CA 1.153 63.296 62.100 0.072 0.000 1.151 94 T CB -0.115 68.807 68.868 0.089 0.000 0.862 94 T HN 0.292 nan 8.240 nan 0.000 0.438 95 N N 2.069 120.795 118.700 0.044 0.000 2.420 95 N HA 0.096 4.837 4.740 0.001 0.000 0.262 95 N C -2.215 173.309 175.510 0.024 0.000 1.144 95 N CA -2.074 50.994 53.050 0.030 0.000 0.952 95 N CB 1.609 40.109 38.487 0.022 0.000 1.081 95 N HN 0.007 nan 8.380 nan 0.000 0.480 96 P HA -0.041 nan 4.420 nan 0.000 0.222 96 P C 0.717 178.020 177.300 0.006 0.000 1.147 96 P CA 0.791 63.902 63.100 0.019 0.000 0.790 96 P CB 0.222 31.938 31.700 0.026 0.000 0.780 97 A N -0.027 122.796 122.820 0.004 0.000 1.972 97 A HA -0.178 4.142 4.320 0.001 0.000 0.219 97 A C 1.731 179.313 177.584 -0.003 0.000 1.169 97 A CA 1.788 53.824 52.037 -0.002 0.000 0.635 97 A CB -0.975 18.023 19.000 -0.002 0.000 0.810 97 A HN 0.099 nan 8.150 nan 0.000 0.446 98 D N -0.312 120.088 120.400 0.000 0.000 2.349 98 D HA 0.125 4.765 4.640 0.001 0.000 0.214 98 D C -0.011 176.286 176.300 -0.005 0.000 1.063 98 D CA 0.177 54.177 54.000 -0.001 0.000 0.847 98 D CB 0.236 41.039 40.800 0.004 0.000 0.933 98 D HN 0.220 nan 8.370 nan 0.000 0.513 99 S N 1.601 117.297 115.700 -0.006 0.000 2.548 99 S HA 0.146 4.616 4.470 0.001 0.000 0.277 99 S C 0.557 175.141 174.600 -0.028 0.000 1.315 99 S CA -0.382 57.810 58.200 -0.013 0.000 1.050 99 S CB 1.436 64.632 63.200 -0.008 0.000 0.918 99 S HN -0.047 nan 8.310 nan 0.000 0.497 100 K N 2.676 123.056 120.400 -0.034 0.000 2.144 100 K HA 0.373 4.693 4.320 0.001 0.000 0.270 100 K C -2.683 173.878 176.600 -0.066 0.000 1.005 100 K CA -2.570 53.690 56.287 -0.044 0.000 0.932 100 K CB 0.109 32.586 32.500 -0.039 0.000 1.021 100 K HN 0.269 nan 8.250 nan 0.000 0.462 101 P HA 0.007 nan 4.420 nan 0.000 0.265 101 P C 0.718 177.957 177.300 -0.101 0.000 1.193 101 P CA 0.786 63.826 63.100 -0.101 0.000 0.765 101 P CB 0.471 32.120 31.700 -0.085 0.000 0.823 102 G N 1.312 110.032 108.800 -0.133 0.000 2.284 102 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 102 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 102 G C 0.403 175.235 174.900 -0.114 0.000 1.009 102 G CA 0.231 45.261 45.100 -0.116 0.000 0.625 102 G HN 0.819 nan 8.290 nan 0.000 0.501 103 T N -0.569 113.921 114.554 -0.107 0.000 2.849 103 T HA 0.700 5.051 4.350 0.001 0.000 0.284 103 T C 1.753 176.405 174.700 -0.080 0.000 1.004 103 T CA -0.029 62.022 62.100 -0.081 0.000 1.021 103 T CB 1.512 70.347 68.868 -0.055 0.000 1.013 103 T HN 0.269 nan 8.240 nan 0.000 0.527 104 I N 0.492 121.063 120.570 0.001 0.000 2.142 104 I HA -0.127 4.044 4.170 0.001 0.000 0.240 104 I C 3.122 179.319 176.117 0.133 0.000 1.078 104 I CA 1.287 62.667 61.300 0.134 0.000 1.343 104 I CB -0.310 37.795 38.000 0.175 0.000 1.046 104 I HN 0.667 nan 8.210 nan 0.000 0.405 105 R N 0.536 121.080 120.500 0.074 0.000 2.090 105 R HA -0.060 4.280 4.340 0.001 0.000 0.228 105 R C 2.403 178.703 176.300 0.001 0.000 1.110 105 R CA 1.250 57.390 56.100 0.066 0.000 0.973 105 R CB -0.611 29.723 30.300 0.057 0.000 0.869 105 R HN 0.446 nan 8.270 nan 0.000 0.440 106 G N 1.120 109.889 108.800 -0.051 0.000 2.422 106 G HA2 -0.236 3.725 3.960 0.001 0.000 0.218 106 G HA3 -0.236 3.725 3.960 0.001 0.000 0.218 106 G C 0.837 175.634 174.900 -0.171 0.000 1.146 106 G CA 0.882 45.927 45.100 -0.091 0.000 0.769 106 G HN 0.217 nan 8.290 nan 0.000 0.547 107 D N -0.460 119.741 120.400 -0.331 0.000 2.271 107 D HA 0.081 4.722 4.640 0.001 0.000 0.206 107 D C 1.364 177.280 176.300 -0.640 0.000 0.967 107 D CA 0.507 54.117 54.000 -0.651 0.000 0.867 107 D CB 0.038 40.130 40.800 -1.180 0.000 0.960 107 D HN 0.394 nan 8.370 nan 0.000 0.509 108 F N -0.197 119.759 119.950 0.009 0.000 2.784 108 F HA 0.195 4.723 4.527 0.001 0.000 0.323 108 F C 0.904 176.716 175.800 0.020 0.000 1.085 108 F CA -0.767 57.242 58.000 0.015 0.000 1.196 108 F CB 0.214 39.226 39.000 0.021 0.000 1.053 108 F HN -0.034 nan 8.300 nan 0.000 0.578 109 C N -1.539 117.851 119.300 0.149 0.000 3.285 109 C HA 0.759 5.219 4.460 0.001 0.000 0.320 109 C C 0.857 175.879 174.990 0.053 0.000 1.411 109 C CA -0.786 58.294 59.018 0.103 0.000 1.429 109 C CB 1.129 28.935 27.740 0.110 0.000 1.812 109 C HN 0.292 nan 8.230 nan 0.000 0.454 110 I N -0.300 120.294 120.570 0.041 0.000 3.873 110 I HA 0.217 4.387 4.170 0.001 0.000 0.284 110 I C 0.747 176.870 176.117 0.011 0.000 1.186 110 I CA 0.253 61.565 61.300 0.020 0.000 1.362 110 I CB 0.001 38.010 38.000 0.015 0.000 1.432 110 I HN 0.767 nan 8.210 nan 0.000 0.454 111 Q N 1.076 120.881 119.800 0.008 0.000 2.266 111 Q HA 0.252 4.593 4.340 0.001 0.000 0.261 111 Q C 0.587 176.583 176.000 -0.005 0.000 0.985 111 Q CA -0.209 55.589 55.803 -0.009 0.000 0.873 111 Q CB 3.122 31.844 28.738 -0.027 0.000 1.306 111 Q HN 0.082 nan 8.270 nan 0.000 0.447 112 V N 3.694 123.601 119.914 -0.013 0.000 2.490 112 V HA -0.125 3.995 4.120 0.001 0.000 0.250 112 V C 1.465 177.550 176.094 -0.016 0.000 1.061 112 V CA 2.727 65.027 62.300 -0.001 0.000 1.064 112 V CB -0.402 31.419 31.823 -0.003 0.000 0.670 112 V HN 0.988 nan 8.190 nan 0.000 0.461 113 G N -0.198 108.562 108.800 -0.067 0.000 2.534 113 G HA2 -0.085 3.876 3.960 0.001 0.000 0.217 113 G HA3 -0.085 3.876 3.960 0.001 0.000 0.217 113 G C 1.020 175.832 174.900 -0.147 0.000 1.128 113 G CA 0.014 45.035 45.100 -0.132 0.000 0.784 113 G HN 0.444 nan 8.290 nan 0.000 0.542 114 R N 1.040 121.502 120.500 -0.063 0.000 2.748 114 R HA 0.132 4.472 4.340 0.001 0.000 0.283 114 R C -0.202 176.136 176.300 0.065 0.000 1.507 114 R CA -0.377 55.726 56.100 0.005 0.000 1.666 114 R CB 0.177 30.473 30.300 -0.006 0.000 1.237 114 R HN 0.392 nan 8.270 nan 0.000 0.633 115 N N 1.789 120.544 118.700 0.092 0.000 2.320 115 N HA -0.009 4.732 4.740 0.001 0.000 0.237 115 N C 1.253 176.839 175.510 0.128 0.000 1.129 115 N CA -0.142 52.969 53.050 0.102 0.000 0.854 115 N CB -0.396 38.148 38.487 0.095 0.000 1.083 115 N HN 0.639 nan 8.380 nan 0.000 0.504 116 I N -4.010 116.643 120.570 0.139 0.000 3.703 116 I HA -0.385 3.785 4.170 0.001 0.000 0.170 116 I C -0.410 175.779 176.117 0.121 0.000 0.398 116 I CA 1.470 62.848 61.300 0.130 0.000 1.243 116 I CB -1.275 36.797 38.000 0.119 0.000 1.073 116 I HN 0.250 nan 8.210 nan 0.000 0.250 117 I N -0.445 120.204 120.570 0.132 0.000 3.004 117 I HA 0.600 4.771 4.170 0.001 0.000 0.305 117 I C -0.974 175.242 176.117 0.164 0.000 1.312 117 I CA -0.773 60.595 61.300 0.113 0.000 0.992 117 I CB 2.099 40.154 38.000 0.092 0.000 1.282 117 I HN 0.318 nan 8.210 nan 0.000 0.449 118 H N 3.989 123.068 119.070 0.015 0.000 2.717 118 H HA 0.832 5.389 4.556 0.001 0.000 0.366 118 H C -1.134 174.178 175.328 -0.026 0.000 1.132 118 H CA -0.295 55.778 56.048 0.041 0.000 1.180 118 H CB 2.228 32.051 29.762 0.102 0.000 1.678 118 H HN 0.712 nan 8.280 nan 0.000 0.537 119 G N 1.701 110.025 108.800 -0.793 0.000 2.638 119 G HA2 0.406 4.367 3.960 0.001 0.000 0.302 119 G HA3 0.406 4.367 3.960 0.001 0.000 0.302 119 G C -1.095 173.441 174.900 -0.608 0.000 1.365 119 G CA -0.886 43.848 45.100 -0.610 0.000 0.987 119 G HN 0.684 nan 8.290 nan 0.000 0.495 120 S N 0.698 116.251 115.700 -0.245 0.000 2.563 120 S HA 0.056 4.527 4.470 0.001 0.000 0.294 120 S C 1.189 175.791 174.600 0.003 0.000 1.279 120 S CA 0.428 58.632 58.200 0.008 0.000 1.069 120 S CB 1.065 64.328 63.200 0.105 0.000 0.828 120 S HN 0.807 nan 8.310 nan 0.000 0.497 121 D N 0.867 121.304 120.400 0.060 0.000 2.323 121 D HA 0.004 4.644 4.640 0.001 0.000 0.209 121 D C 0.646 176.973 176.300 0.044 0.000 0.973 121 D CA 0.390 54.421 54.000 0.052 0.000 0.874 121 D CB -0.016 40.831 40.800 0.079 0.000 0.930 121 D HN 0.454 nan 8.370 nan 0.000 0.521 122 S N -1.972 113.758 115.700 0.050 0.000 2.625 122 S HA 0.372 4.842 4.470 0.001 0.000 0.271 122 S C 0.645 175.270 174.600 0.043 0.000 1.161 122 S CA -0.474 57.751 58.200 0.041 0.000 0.820 122 S CB 1.441 64.665 63.200 0.040 0.000 1.137 122 S HN -0.187 nan 8.310 nan 0.000 0.470 123 V N 1.381 121.315 119.914 0.034 0.000 2.343 123 V HA -0.141 3.979 4.120 0.001 0.000 0.247 123 V C 2.759 178.875 176.094 0.037 0.000 1.051 123 V CA 2.452 64.771 62.300 0.033 0.000 1.036 123 V CB -1.048 30.791 31.823 0.025 0.000 0.654 123 V HN 1.032 nan 8.190 nan 0.000 0.451 124 E N 0.162 120.383 120.200 0.035 0.000 2.058 124 E HA -0.228 4.123 4.350 0.001 0.000 0.194 124 E C 2.330 178.956 176.600 0.043 0.000 0.997 124 E CA 1.752 58.172 56.400 0.034 0.000 0.801 124 E CB -0.103 29.614 29.700 0.028 0.000 0.746 124 E HN 0.595 nan 8.360 nan 0.000 0.450 125 S N 0.265 115.997 115.700 0.054 0.000 2.382 125 S HA -0.131 4.339 4.470 0.001 0.000 0.228 125 S C 1.978 176.636 174.600 0.096 0.000 1.027 125 S CA 0.889 59.133 58.200 0.074 0.000 0.991 125 S CB -0.200 63.056 63.200 0.093 0.000 0.823 125 S HN 0.481 nan 8.310 nan 0.000 0.469 126 A N 2.072 124.948 122.820 0.092 0.000 1.877 126 A HA -0.152 4.168 4.320 0.001 0.000 0.216 126 A C 2.073 179.706 177.584 0.083 0.000 1.186 126 A CA 1.343 53.444 52.037 0.107 0.000 0.620 126 A CB -0.518 18.530 19.000 0.079 0.000 0.822 126 A HN 0.398 nan 8.150 nan 0.000 0.443 127 E N -0.055 120.179 120.200 0.057 0.000 2.058 127 E HA -0.237 4.114 4.350 0.001 0.000 0.194 127 E C 2.021 178.647 176.600 0.043 0.000 0.997 127 E CA 1.487 57.914 56.400 0.044 0.000 0.801 127 E CB -0.366 29.354 29.700 0.033 0.000 0.746 127 E HN 0.702 nan 8.360 nan 0.000 0.450 128 K N 1.053 121.479 120.400 0.044 0.000 2.026 128 K HA -0.172 4.148 4.320 0.001 0.000 0.208 128 K C 2.000 178.627 176.600 0.044 0.000 1.048 128 K CA 1.360 57.669 56.287 0.037 0.000 0.929 128 K CB 0.018 32.536 32.500 0.031 0.000 0.713 128 K HN 0.070 nan 8.250 nan 0.000 0.439 129 E N 0.412 120.643 120.200 0.052 0.000 2.072 129 E HA -0.145 4.206 4.350 0.001 0.000 0.191 129 E C 2.099 178.631 176.600 -0.114 0.000 0.985 129 E CA 1.209 57.601 56.400 -0.014 0.000 0.801 129 E CB -0.055 29.626 29.700 -0.032 0.000 0.750 129 E HN 0.321 nan 8.360 nan 0.000 0.452 130 I N 0.673 121.245 120.570 0.003 0.000 2.226 130 I HA -0.182 3.989 4.170 0.001 0.000 0.245 130 I C 2.521 178.726 176.117 0.145 0.000 1.100 130 I CA 1.219 62.586 61.300 0.111 0.000 1.374 130 I CB -0.454 37.598 38.000 0.086 0.000 1.057 130 I HN 0.163 nan 8.210 nan 0.000 0.413 131 G N 0.766 109.612 108.800 0.077 0.000 2.422 131 G HA2 -0.234 3.726 3.960 0.001 0.000 0.218 131 G HA3 -0.234 3.726 3.960 0.001 0.000 0.218 131 G C 1.637 176.543 174.900 0.010 0.000 1.146 131 G CA 0.538 45.669 45.100 0.053 0.000 0.769 131 G HN 0.242 nan 8.290 nan 0.000 0.547 132 L N -1.094 120.127 121.223 -0.004 0.000 2.044 132 L HA 0.223 4.564 4.340 0.001 0.000 0.205 132 L C 2.380 179.117 176.870 -0.222 0.000 1.075 132 L CA 1.364 56.139 54.840 -0.108 0.000 0.747 132 L CB -0.435 41.568 42.059 -0.094 0.000 0.903 132 L HN 0.342 nan 8.230 nan 0.000 0.435 133 W N -1.517 119.620 121.300 -0.271 0.000 2.523 133 W HA 0.120 4.780 4.660 0.001 0.000 0.278 133 W C 0.467 176.719 176.519 -0.446 0.000 1.236 133 W CA 0.128 57.258 57.345 -0.358 0.000 1.306 133 W CB -0.083 29.118 29.460 -0.432 0.000 1.101 133 W HN -0.126 nan 8.180 nan 0.000 0.577 134 F N -0.973 118.976 119.950 -0.001 0.000 2.508 134 F HA 0.335 4.863 4.527 0.001 0.000 0.325 134 F C 0.173 175.891 175.800 -0.136 0.000 1.090 134 F CA -1.292 56.685 58.000 -0.038 0.000 0.945 134 F CB 0.957 39.995 39.000 0.062 0.000 1.156 134 F HN -0.351 nan 8.300 nan 0.000 0.463 135 H N 2.887 122.078 119.070 0.201 0.000 2.562 135 H HA 0.165 4.721 4.556 0.001 0.000 0.352 135 H C -1.683 173.731 175.328 0.144 0.000 1.125 135 H CA -1.325 54.798 56.048 0.125 0.000 1.379 135 H CB 0.653 30.458 29.762 0.072 0.000 1.464 135 H HN 0.326 nan 8.280 nan 0.000 0.563 136 P HA -0.182 nan 4.420 nan 0.000 0.217 136 P C 0.591 177.962 177.300 0.118 0.000 1.148 136 P CA 1.310 64.490 63.100 0.134 0.000 0.828 136 P CB 0.302 32.060 31.700 0.096 0.000 0.783 137 E N -0.349 119.930 120.200 0.131 0.000 2.208 137 E HA -0.136 4.214 4.350 0.001 0.000 0.193 137 E C 1.694 178.363 176.600 0.116 0.000 0.988 137 E CA 0.836 57.293 56.400 0.096 0.000 0.828 137 E CB -0.686 29.053 29.700 0.065 0.000 0.763 137 E HN 0.438 nan 8.360 nan 0.000 0.478 138 E N 0.222 120.533 120.200 0.186 0.000 2.358 138 E HA -0.004 4.347 4.350 0.001 0.000 0.195 138 E C -0.094 176.595 176.600 0.149 0.000 1.010 138 E CA 0.107 56.642 56.400 0.225 0.000 0.856 138 E CB 0.089 30.030 29.700 0.402 0.000 0.795 138 E HN 0.245 nan 8.360 nan 0.000 0.504 139 L N 1.991 123.262 121.223 0.080 0.000 2.281 139 L HA 0.200 4.541 4.340 0.001 0.000 0.285 139 L C -0.399 176.473 176.870 0.004 0.000 1.074 139 L CA -0.597 54.229 54.840 -0.024 0.000 0.817 139 L CB 1.106 43.135 42.059 -0.050 0.000 1.168 139 L HN -0.180 nan 8.230 nan 0.000 0.434 140 V N 2.456 122.368 119.914 -0.003 0.000 2.398 140 V HA 0.265 4.386 4.120 0.001 0.000 0.286 140 V C -0.154 175.988 176.094 0.079 0.000 1.026 140 V CA -0.672 61.652 62.300 0.040 0.000 0.868 140 V CB 1.777 33.623 31.823 0.037 0.000 0.982 140 V HN 0.623 nan 8.190 nan 0.000 0.443 141 D N 4.049 124.499 120.400 0.084 0.000 2.280 141 D HA 0.488 5.129 4.640 0.001 0.000 0.236 141 D C -0.987 175.416 176.300 0.171 0.000 1.082 141 D CA 0.116 54.167 54.000 0.084 0.000 0.834 141 D CB 1.912 42.733 40.800 0.036 0.000 1.100 141 D HN 0.643 nan 8.370 nan 0.000 0.486 142 Y N -1.149 119.154 120.300 0.005 0.000 2.625 142 Y HA 0.491 5.041 4.550 0.000 0.000 0.338 142 Y C -1.147 174.772 175.900 0.033 0.000 1.123 142 Y CA -0.987 57.123 58.100 0.016 0.000 1.046 142 Y CB 0.991 39.459 38.460 0.014 0.000 1.299 142 Y HN -0.040 nan 8.280 nan 0.000 0.464 143 T N 2.311 116.861 114.554 -0.005 0.000 2.749 143 T HA 0.347 4.698 4.350 0.001 0.000 0.287 143 T C -0.341 174.346 174.700 -0.023 0.000 0.970 143 T CA -0.592 61.458 62.100 -0.083 0.000 0.980 143 T CB 0.958 69.838 68.868 0.019 0.000 0.924 143 T HN 0.745 nan 8.240 nan 0.000 0.456 144 S N 1.334 116.958 115.700 -0.127 0.000 2.549 144 S HA 0.030 4.501 4.470 0.001 0.000 0.279 144 S C 1.949 176.620 174.600 0.118 0.000 1.321 144 S CA -0.807 57.426 58.200 0.054 0.000 1.054 144 S CB -0.231 62.990 63.200 0.035 0.000 0.899 144 S HN 0.966 nan 8.310 nan 0.000 0.497 145 C N 3.720 123.118 119.300 0.164 0.000 2.422 145 C HA 0.224 4.685 4.460 0.001 0.000 0.286 145 C C 2.026 177.122 174.990 0.177 0.000 1.412 145 C CA 0.389 59.497 59.018 0.151 0.000 1.786 145 C CB -1.992 25.833 27.740 0.143 0.000 1.835 145 C HN 0.863 nan 8.230 nan 0.000 0.533 146 A N -0.329 122.598 122.820 0.178 0.000 2.345 146 A HA 0.152 4.472 4.320 0.001 0.000 0.225 146 A C 2.227 179.920 177.584 0.182 0.000 1.243 146 A CA 0.448 52.626 52.037 0.235 0.000 0.875 146 A CB -0.656 18.448 19.000 0.173 0.000 0.929 146 A HN 0.716 nan 8.150 nan 0.000 0.502 147 Q N 0.684 120.556 119.800 0.121 0.000 2.112 147 Q HA -0.244 4.096 4.340 0.001 0.000 0.206 147 Q C 1.161 177.191 176.000 0.049 0.000 0.987 147 Q CA 1.981 57.851 55.803 0.112 0.000 0.858 147 Q CB -0.140 28.662 28.738 0.107 0.000 0.905 147 Q HN 0.638 nan 8.270 nan 0.000 0.420 148 N N -0.660 117.987 118.700 -0.089 0.000 2.443 148 N HA -0.146 4.594 4.740 0.001 0.000 0.184 148 N C 0.408 175.622 175.510 -0.493 0.000 1.037 148 N CA 1.025 53.874 53.050 -0.334 0.000 0.896 148 N CB -0.176 37.987 38.487 -0.541 0.000 0.959 148 N HN 0.441 nan 8.380 nan 0.000 0.442 149 W N -0.320 120.976 121.300 -0.007 0.000 3.220 149 W HA 0.426 5.087 4.660 0.002 0.000 0.328 149 W C 1.488 177.941 176.519 -0.109 0.000 1.205 149 W CA -0.544 56.775 57.345 -0.043 0.000 1.773 149 W CB 0.145 29.584 29.460 -0.035 0.000 1.086 149 W HN -0.067 nan 8.180 nan 0.000 0.622 150 I N -1.872 118.682 120.570 -0.027 0.000 3.172 150 I HA 0.061 4.232 4.170 0.001 0.000 0.278 150 I C -0.318 175.474 176.117 -0.541 0.000 1.174 150 I CA 0.460 61.564 61.300 -0.328 0.000 1.445 150 I CB 0.208 37.926 38.000 -0.470 0.000 1.175 150 I HN -0.291 nan 8.210 nan 0.000 0.447 151 Y N 1.509 121.804 120.300 -0.008 0.000 2.425 151 Y HA 0.327 4.878 4.550 0.000 0.000 0.344 151 Y C 0.282 176.147 175.900 -0.059 0.000 0.969 151 Y CA -1.631 56.451 58.100 -0.030 0.000 1.052 151 Y CB 0.952 39.407 38.460 -0.009 0.000 1.215 151 Y HN 0.037 nan 8.280 nan 0.000 0.451 152 E N 0.000 120.250 120.200 0.083 0.000 2.725 152 E HA 0.000 4.351 4.350 0.001 0.000 0.291 152 E CA 0.000 56.406 56.400 0.010 0.000 0.976 152 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440