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 1s8a_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPQDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE L 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 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 E N 2.430 122.636 120.200 0.010 0.000 2.413 2 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 2 E C -0.808 175.793 176.600 0.002 0.000 1.015 2 E CA 0.173 56.577 56.400 0.007 0.000 0.916 2 E CB 0.371 30.079 29.700 0.014 0.000 0.947 2 E HN 0.509 nan 8.360 nan 0.000 0.440 3 L N 1.281 122.505 121.223 0.001 0.000 2.319 3 L HA 0.520 4.860 4.340 -0.000 0.000 0.267 3 L C 0.622 177.503 176.870 0.018 0.000 1.011 3 L CA -0.537 54.304 54.840 0.001 0.000 0.818 3 L CB 2.104 44.158 42.059 -0.008 0.000 1.316 3 L HN 0.442 nan 8.230 nan 0.000 0.432 4 T N -0.839 113.733 114.554 0.031 0.000 2.669 4 T HA 0.642 4.992 4.350 -0.000 0.000 0.283 4 T C -0.862 173.864 174.700 0.043 0.000 1.019 4 T CA -0.180 61.945 62.100 0.041 0.000 1.039 4 T CB 1.946 70.850 68.868 0.060 0.000 1.374 4 T HN 0.787 nan 8.240 nan 0.000 0.523 5 T N -0.286 114.293 114.554 0.043 0.000 2.924 5 T HA 0.789 5.139 4.350 -0.000 0.000 0.291 5 T C -0.738 173.987 174.700 0.042 0.000 1.045 5 T CA -0.889 61.233 62.100 0.038 0.000 1.015 5 T CB 1.778 70.659 68.868 0.022 0.000 1.103 5 T HN 0.780 nan 8.240 nan 0.000 0.496 6 R N 0.505 121.027 120.500 0.037 0.000 2.725 6 R HA 0.597 4.937 4.340 -0.000 0.000 0.277 6 R C -1.288 175.018 176.300 0.011 0.000 0.987 6 R CA -0.522 55.595 56.100 0.029 0.000 0.901 6 R CB 2.142 32.468 30.300 0.043 0.000 1.207 6 R HN 0.780 nan 8.270 nan 0.000 0.463 7 T N 4.462 119.017 114.554 0.002 0.000 2.795 7 T HA 0.374 4.724 4.350 -0.000 0.000 0.282 7 T C -0.267 174.430 174.700 -0.005 0.000 0.980 7 T CA -0.508 61.587 62.100 -0.008 0.000 1.012 7 T CB 0.712 69.576 68.868 -0.007 0.000 0.936 7 T HN 0.307 nan 8.240 nan 0.000 0.457 8 L N 6.381 127.597 121.223 -0.012 0.000 2.257 8 L HA 0.359 4.699 4.340 -0.000 0.000 0.290 8 L C -1.810 175.059 176.870 -0.002 0.000 1.044 8 L CA -2.207 52.632 54.840 -0.003 0.000 0.810 8 L CB 0.993 43.046 42.059 -0.010 0.000 1.193 8 L HN 0.350 nan 8.230 nan 0.000 0.425 9 P HA 0.001 nan 4.420 nan 0.000 0.270 9 P C 0.328 177.631 177.300 0.005 0.000 1.223 9 P CA -0.171 62.943 63.100 0.024 0.000 0.785 9 P CB 1.261 32.997 31.700 0.061 0.000 0.923 10 A N 3.337 126.160 122.820 0.006 0.000 1.883 10 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 10 A C 1.556 179.149 177.584 0.015 0.000 1.186 10 A CA 1.193 53.235 52.037 0.008 0.000 0.624 10 A CB -0.707 18.295 19.000 0.002 0.000 0.822 10 A HN 0.518 nan 8.150 nan 0.000 0.444 11 R N 1.341 121.831 120.500 -0.017 0.000 2.272 11 R HA 0.137 4.477 4.340 -0.000 0.000 0.334 11 R C -0.669 175.640 176.300 0.015 0.000 1.117 11 R CA -0.235 55.848 56.100 -0.028 0.000 0.966 11 R CB 0.323 30.556 30.300 -0.112 0.000 1.049 11 R HN 0.264 nan 8.270 nan 0.000 0.477 12 K N 2.599 123.105 120.400 0.177 0.000 2.237 12 K HA 0.107 4.427 4.320 -0.000 0.000 0.270 12 K C -0.373 176.151 176.600 -0.126 0.000 1.015 12 K CA -0.361 55.867 56.287 -0.098 0.000 0.949 12 K CB 0.855 33.090 32.500 -0.441 0.000 0.976 12 K HN 0.494 nan 8.250 nan 0.000 0.472 13 H N 1.530 120.622 119.070 0.037 0.000 2.640 13 H HA 0.332 4.888 4.556 -0.000 0.000 0.297 13 H C -0.215 175.154 175.328 0.068 0.000 1.073 13 H CA -0.200 55.922 56.048 0.123 0.000 1.305 13 H CB 0.141 29.911 29.762 0.013 0.000 1.404 13 H HN 0.289 nan 8.280 nan 0.000 0.459 14 I N 2.190 122.901 120.570 0.236 0.000 2.404 14 I HA 0.491 4.661 4.170 -0.000 0.000 0.293 14 I C 0.051 176.298 176.117 0.216 0.000 0.992 14 I CA -0.983 60.423 61.300 0.178 0.000 1.149 14 I CB 1.694 39.799 38.000 0.175 0.000 1.315 14 I HN 0.556 nan 8.210 nan 0.000 0.446 15 A N 7.779 130.661 122.820 0.103 0.000 2.276 15 A HA 0.790 5.109 4.320 -0.000 0.000 0.316 15 A C -0.700 176.902 177.584 0.031 0.000 1.229 15 A CA -0.437 51.642 52.037 0.070 0.000 0.851 15 A CB 0.495 19.472 19.000 -0.038 0.000 1.165 15 A HN 0.708 nan 8.150 nan 0.000 0.513 16 L N 3.446 124.689 121.223 0.033 0.000 2.305 16 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 16 L C -0.975 175.867 176.870 -0.046 0.000 1.013 16 L CA -0.667 54.162 54.840 -0.018 0.000 0.819 16 L CB 1.710 43.787 42.059 0.030 0.000 1.227 16 L HN 0.438 nan 8.230 nan 0.000 0.417 17 V N 2.134 122.002 119.914 -0.076 0.000 2.808 17 V HA 0.887 5.007 4.120 -0.000 0.000 0.308 17 V C -0.497 175.690 176.094 0.155 0.000 1.099 17 V CA -0.558 61.718 62.300 -0.041 0.000 0.920 17 V CB 1.872 33.491 31.823 -0.341 0.000 1.014 17 V HN 0.822 nan 8.190 nan 0.000 0.425 18 A N 2.295 125.237 122.820 0.203 0.000 2.520 18 A HA 0.745 5.065 4.320 -0.000 0.000 0.298 18 A C -0.942 176.850 177.584 0.347 0.000 1.051 18 A CA -0.603 51.606 52.037 0.286 0.000 0.690 18 A CB 1.034 20.158 19.000 0.206 0.000 1.281 18 A HN 0.960 nan 8.150 nan 0.000 0.402 19 H N 0.845 120.088 119.070 0.288 0.000 2.690 19 H HA 0.059 4.615 4.556 -0.000 0.000 0.365 19 H C 0.289 175.686 175.328 0.115 0.000 1.142 19 H CA -0.537 55.632 56.048 0.201 0.000 1.417 19 H CB 1.027 30.912 29.762 0.205 0.000 1.446 19 H HN 0.770 nan 8.280 nan 0.000 0.599 20 D N 1.182 121.663 120.400 0.136 0.000 2.157 20 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 20 D C 1.500 177.792 176.300 -0.014 0.000 1.004 20 D CA 1.741 55.734 54.000 -0.010 0.000 0.854 20 D CB -0.341 40.361 40.800 -0.165 0.000 0.936 20 D HN 0.661 nan 8.370 nan 0.000 0.446 21 H N -1.528 117.608 119.070 0.110 0.000 2.561 21 H HA 0.079 4.635 4.556 -0.000 0.000 0.278 21 H C 1.368 176.740 175.328 0.073 0.000 1.014 21 H CA 0.312 56.404 56.048 0.073 0.000 1.211 21 H CB 0.210 30.000 29.762 0.047 0.000 1.365 21 H HN 0.158 nan 8.280 nan 0.000 0.594 22 C N -0.628 118.797 119.300 0.210 0.000 3.336 22 C HA 0.130 4.590 4.460 -0.000 0.000 0.291 22 C C 2.020 177.141 174.990 0.218 0.000 1.363 22 C CA -0.549 58.578 59.018 0.183 0.000 1.737 22 C CB -0.006 27.842 27.740 0.180 0.000 2.274 22 C HN 0.496 nan 8.230 nan 0.000 0.663 23 K N 1.145 121.653 120.400 0.179 0.000 2.057 23 K HA -0.227 4.093 4.320 -0.000 0.000 0.207 23 K C 2.138 178.830 176.600 0.153 0.000 1.049 23 K CA 1.495 57.876 56.287 0.157 0.000 0.931 23 K CB -0.095 32.473 32.500 0.114 0.000 0.714 23 K HN 0.291 nan 8.250 nan 0.000 0.440 24 Q N 0.979 120.859 119.800 0.134 0.000 2.124 24 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 24 Q C 1.900 177.993 176.000 0.156 0.000 0.977 24 Q CA 1.597 57.473 55.803 0.122 0.000 0.850 24 Q CB -0.108 28.688 28.738 0.096 0.000 0.901 24 Q HN 0.251 nan 8.270 nan 0.000 0.429 25 M N -1.082 118.626 119.600 0.179 0.000 2.117 25 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 25 M C 1.654 178.182 176.300 0.379 0.000 1.065 25 M CA 1.164 56.596 55.300 0.220 0.000 1.114 25 M CB -0.090 32.594 32.600 0.140 0.000 1.361 25 M HN 0.396 nan 8.290 nan 0.000 0.408 26 L N -0.113 121.349 121.223 0.398 0.000 2.109 26 L HA -0.136 4.204 4.340 -0.000 0.000 0.207 26 L C 2.065 179.107 176.870 0.288 0.000 1.086 26 L CA 1.540 56.567 54.840 0.311 0.000 0.760 26 L CB -0.402 41.700 42.059 0.072 0.000 0.910 26 L HN 0.284 nan 8.230 nan 0.000 0.437 27 M N -1.159 118.569 119.600 0.213 0.000 2.086 27 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 27 M C 2.398 178.800 176.300 0.169 0.000 1.067 27 M CA 1.612 57.009 55.300 0.163 0.000 1.116 27 M CB -1.419 31.250 32.600 0.116 0.000 1.348 27 M HN 0.248 nan 8.290 nan 0.000 0.407 28 S N -0.500 115.311 115.700 0.185 0.000 2.368 28 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 28 S C 1.513 176.228 174.600 0.192 0.000 1.030 28 S CA 1.185 59.475 58.200 0.151 0.000 0.999 28 S CB -0.478 62.808 63.200 0.143 0.000 0.844 28 S HN 0.628 nan 8.310 nan 0.000 0.459 29 W N 2.121 123.493 121.300 0.120 0.000 2.358 29 W HA -0.120 4.540 4.660 -0.000 0.000 0.303 29 W C 1.928 178.542 176.519 0.158 0.000 1.208 29 W CA 0.912 58.360 57.345 0.171 0.000 1.274 29 W CB -0.451 29.176 29.460 0.279 0.000 1.138 29 W HN -0.004 nan 8.180 nan 0.000 0.515 30 V N 0.906 121.000 119.914 0.300 0.000 2.427 30 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 30 V C 2.044 178.105 176.094 -0.055 0.000 1.051 30 V CA 2.330 64.682 62.300 0.086 0.000 1.048 30 V CB -0.728 31.207 31.823 0.187 0.000 0.666 30 V HN 0.206 nan 8.190 nan 0.000 0.456 31 E N 0.626 120.810 120.200 -0.027 0.000 2.072 31 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 31 E C 2.259 178.767 176.600 -0.153 0.000 0.985 31 E CA 1.241 57.604 56.400 -0.062 0.000 0.801 31 E CB -0.204 29.482 29.700 -0.024 0.000 0.750 31 E HN 0.675 nan 8.360 nan 0.000 0.452 32 R N 0.134 120.478 120.500 -0.261 0.000 2.316 32 R HA 0.001 4.341 4.340 -0.000 0.000 0.202 32 R C 0.817 176.729 176.300 -0.646 0.000 1.029 32 R CA 0.953 56.800 56.100 -0.421 0.000 1.018 32 R CB -0.030 29.985 30.300 -0.475 0.000 0.888 32 R HN 0.221 nan 8.270 nan 0.000 0.471 33 H N -0.006 118.866 119.070 -0.330 0.000 2.785 33 H HA 0.124 4.680 4.556 -0.000 0.000 0.268 33 H C 1.041 176.229 175.328 -0.233 0.000 1.153 33 H CA -0.286 55.541 56.048 -0.368 0.000 1.111 33 H CB 0.710 30.045 29.762 -0.712 0.000 1.633 33 H HN 0.321 nan 8.280 nan 0.000 0.576 34 Q N 1.531 121.276 119.800 -0.091 0.000 2.045 34 Q HA -0.111 4.229 4.340 -0.000 0.000 0.206 34 Q C -0.884 175.110 176.000 -0.010 0.000 0.991 34 Q CA 1.839 57.618 55.803 -0.039 0.000 0.851 34 Q CB -0.330 28.385 28.738 -0.039 0.000 0.911 34 Q HN 0.263 nan 8.270 nan 0.000 0.418 35 P HA -0.203 nan 4.420 nan 0.000 0.217 35 P C 1.105 178.419 177.300 0.024 0.000 1.151 35 P CA 1.103 64.201 63.100 -0.003 0.000 0.849 35 P CB -0.052 31.640 31.700 -0.013 0.000 0.787 36 L N -1.431 119.821 121.223 0.048 0.000 2.102 36 L HA 0.011 4.351 4.340 -0.000 0.000 0.202 36 L C 2.127 179.118 176.870 0.202 0.000 1.076 36 L CA 1.495 56.404 54.840 0.116 0.000 0.761 36 L CB -1.327 40.803 42.059 0.118 0.000 0.921 36 L HN -0.147 nan 8.230 nan 0.000 0.444 37 L N -0.371 120.945 121.223 0.155 0.000 2.127 37 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 37 L C 2.317 179.281 176.870 0.157 0.000 1.089 37 L CA 1.358 56.321 54.840 0.205 0.000 0.757 37 L CB -0.697 41.423 42.059 0.102 0.000 0.899 37 L HN 0.369 nan 8.230 nan 0.000 0.434 38 E N -0.146 120.098 120.200 0.073 0.000 2.333 38 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 38 E C 1.931 178.524 176.600 -0.011 0.000 1.007 38 E CA 0.693 57.109 56.400 0.026 0.000 0.845 38 E CB -0.061 29.641 29.700 0.003 0.000 0.766 38 E HN 0.601 nan 8.360 nan 0.000 0.507 39 Q N -0.479 119.301 119.800 -0.034 0.000 2.425 39 Q HA 0.020 4.360 4.340 -0.000 0.000 0.204 39 Q C 0.461 176.241 176.000 -0.367 0.000 0.933 39 Q CA 0.404 56.087 55.803 -0.200 0.000 0.939 39 Q CB 0.373 28.952 28.738 -0.265 0.000 1.044 39 Q HN 0.336 nan 8.270 nan 0.000 0.513 40 H N -1.092 117.964 119.070 -0.023 0.000 2.771 40 H HA 0.357 4.913 4.556 -0.000 0.000 0.344 40 H C -0.599 174.685 175.328 -0.073 0.000 1.260 40 H CA -0.888 55.120 56.048 -0.068 0.000 1.276 40 H CB 1.407 31.140 29.762 -0.049 0.000 1.881 40 H HN -0.203 nan 8.280 nan 0.000 0.615 41 V N 2.908 122.841 119.914 0.031 0.000 2.364 41 V HA 0.182 4.302 4.120 -0.000 0.000 0.272 41 V C 0.314 176.459 176.094 0.085 0.000 1.036 41 V CA -0.437 61.851 62.300 -0.021 0.000 0.880 41 V CB 0.505 32.265 31.823 -0.105 0.000 0.991 41 V HN 0.291 nan 8.190 nan 0.000 0.460 42 L N 5.835 127.052 121.223 -0.011 0.000 2.307 42 L HA 0.607 4.947 4.340 -0.000 0.000 0.282 42 L C -0.923 175.881 176.870 -0.110 0.000 1.051 42 L CA -0.491 54.376 54.840 0.046 0.000 0.804 42 L CB 1.088 43.170 42.059 0.040 0.000 1.197 42 L HN 0.505 nan 8.230 nan 0.000 0.431 43 Y N 1.273 121.595 120.300 0.037 0.000 2.545 43 Y HA 0.822 5.372 4.550 -0.000 0.000 0.348 43 Y C 0.090 175.991 175.900 0.002 0.000 1.002 43 Y CA -0.784 57.327 58.100 0.018 0.000 1.039 43 Y CB 2.300 40.768 38.460 0.014 0.000 1.271 43 Y HN 0.641 nan 8.280 nan 0.000 0.467 44 A N 0.121 123.022 122.820 0.135 0.000 2.601 44 A HA 0.698 5.018 4.320 -0.000 0.000 0.291 44 A C -0.684 176.922 177.584 0.036 0.000 1.075 44 A CA -0.720 51.353 52.037 0.062 0.000 0.671 44 A CB 0.520 19.546 19.000 0.044 0.000 1.277 44 A HN 0.691 nan 8.150 nan 0.000 0.417 45 T N -0.642 113.917 114.554 0.008 0.000 2.828 45 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 45 T C 1.610 176.322 174.700 0.021 0.000 1.019 45 T CA 0.184 62.287 62.100 0.005 0.000 1.031 45 T CB 0.794 69.659 68.868 -0.005 0.000 1.001 45 T HN 1.736 nan 8.240 nan 0.000 0.531 46 G N 1.122 109.934 108.800 0.020 0.000 2.672 46 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 46 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 46 G C 1.489 176.404 174.900 0.025 0.000 1.238 46 G CA 1.675 46.787 45.100 0.021 0.000 0.791 46 G HN 0.794 nan 8.290 nan 0.000 0.606 47 T N 0.566 115.139 114.554 0.031 0.000 2.674 47 T HA -0.113 4.237 4.350 -0.000 0.000 0.265 47 T C 2.571 177.295 174.700 0.039 0.000 1.039 47 T CA 1.914 64.034 62.100 0.034 0.000 1.150 47 T CB -0.840 68.051 68.868 0.039 0.000 0.864 47 T HN 0.310 nan 8.240 nan 0.000 0.427 48 T N 1.365 115.948 114.554 0.049 0.000 2.699 48 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 48 T C 2.261 176.986 174.700 0.041 0.000 1.036 48 T CA 1.474 63.605 62.100 0.052 0.000 1.147 48 T CB -0.988 67.913 68.868 0.055 0.000 0.862 48 T HN 0.552 nan 8.240 nan 0.000 0.446 49 G N 1.808 110.627 108.800 0.032 0.000 2.421 49 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 49 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 49 G C 1.629 176.541 174.900 0.020 0.000 1.171 49 G CA 0.636 45.751 45.100 0.025 0.000 0.775 49 G HN 0.447 nan 8.290 nan 0.000 0.543 50 N N 0.338 119.049 118.700 0.019 0.000 2.120 50 N HA -0.036 4.704 4.740 -0.000 0.000 0.188 50 N C 2.359 177.881 175.510 0.020 0.000 1.024 50 N CA 0.881 53.940 53.050 0.016 0.000 0.852 50 N CB -0.182 38.314 38.487 0.015 0.000 1.003 50 N HN 0.269 nan 8.380 nan 0.000 0.424 51 L N 0.982 122.222 121.223 0.028 0.000 2.046 51 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 51 L C 2.302 179.192 176.870 0.035 0.000 1.077 51 L CA 0.892 55.751 54.840 0.033 0.000 0.747 51 L CB -0.353 41.731 42.059 0.042 0.000 0.896 51 L HN 0.120 nan 8.230 nan 0.000 0.432 52 I N -0.954 119.639 120.570 0.038 0.000 2.202 52 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 52 I C 2.663 178.796 176.117 0.027 0.000 1.091 52 I CA 1.038 62.362 61.300 0.041 0.000 1.368 52 I CB -0.230 37.800 38.000 0.049 0.000 1.058 52 I HN 0.159 nan 8.210 nan 0.000 0.410 53 S N 0.937 116.648 115.700 0.018 0.000 2.359 53 S HA -0.246 4.224 4.470 -0.000 0.000 0.223 53 S C 2.010 176.615 174.600 0.008 0.000 1.039 53 S CA 1.961 60.166 58.200 0.008 0.000 1.042 53 S CB -0.433 62.768 63.200 0.002 0.000 0.915 53 S HN 0.489 nan 8.310 nan 0.000 0.439 54 R N 1.309 121.816 120.500 0.011 0.000 2.189 54 R HA 0.182 4.522 4.340 -0.000 0.000 0.218 54 R C 2.045 178.352 176.300 0.012 0.000 1.074 54 R CA 1.134 57.240 56.100 0.010 0.000 0.991 54 R CB -0.333 29.973 30.300 0.010 0.000 0.883 54 R HN 0.345 nan 8.270 nan 0.000 0.457 55 A N 1.171 124.001 122.820 0.017 0.000 1.943 55 A HA -0.044 4.276 4.320 -0.000 0.000 0.213 55 A C 2.118 179.710 177.584 0.013 0.000 1.181 55 A CA 1.277 53.325 52.037 0.018 0.000 0.653 55 A CB -0.203 18.813 19.000 0.028 0.000 0.833 55 A HN 0.557 nan 8.150 nan 0.000 0.451 56 T N -5.963 108.599 114.554 0.013 0.000 2.990 56 T HA 0.421 4.771 4.350 -0.000 0.000 0.249 56 T C 1.461 176.163 174.700 0.002 0.000 1.039 56 T CA 1.167 63.272 62.100 0.007 0.000 1.036 56 T CB 0.396 69.271 68.868 0.012 0.000 0.994 56 T HN 1.649 nan 8.240 nan 0.000 0.489 57 G N 1.704 110.505 108.800 0.003 0.000 2.176 57 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 57 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 57 G C 0.119 175.017 174.900 -0.005 0.000 0.979 57 G CA 0.323 45.421 45.100 -0.002 0.000 0.641 57 G HN 0.578 nan 8.290 nan 0.000 0.530 58 M N 0.113 119.713 119.600 -0.001 0.000 2.198 58 M HA 0.260 4.740 4.480 -0.000 0.000 0.315 58 M C 0.683 176.976 176.300 -0.013 0.000 1.134 58 M CA -0.243 55.054 55.300 -0.005 0.000 1.171 58 M CB 0.353 32.957 32.600 0.006 0.000 1.413 58 M HN 0.217 nan 8.290 nan 0.000 0.467 59 N N 0.675 119.360 118.700 -0.024 0.000 2.419 59 N HA 0.431 5.171 4.740 -0.000 0.000 0.264 59 N C -1.846 173.628 175.510 -0.060 0.000 1.031 59 N CA -0.310 52.715 53.050 -0.041 0.000 0.951 59 N CB 0.794 39.251 38.487 -0.050 0.000 1.101 59 N HN 0.356 nan 8.380 nan 0.000 0.488 60 V N 3.291 123.166 119.914 -0.064 0.000 2.588 60 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 60 V C -0.506 175.518 176.094 -0.116 0.000 1.042 60 V CA -1.146 61.102 62.300 -0.085 0.000 0.877 60 V CB 1.803 33.607 31.823 -0.031 0.000 0.996 60 V HN 0.662 nan 8.190 nan 0.000 0.425 61 N N 3.713 122.283 118.700 -0.217 0.000 2.555 61 N HA 0.357 5.097 4.740 -0.000 0.000 0.244 61 N C 0.164 175.636 175.510 -0.062 0.000 1.114 61 N CA 0.001 52.931 53.050 -0.199 0.000 0.963 61 N CB 1.556 39.778 38.487 -0.442 0.000 1.276 61 N HN 0.870 nan 8.380 nan 0.000 0.510 62 A N 3.645 126.449 122.820 -0.026 0.000 2.409 62 A HA 0.341 4.661 4.320 -0.000 0.000 0.267 62 A C 0.792 178.389 177.584 0.023 0.000 1.127 62 A CA -0.209 51.833 52.037 0.008 0.000 0.795 62 A CB 0.420 19.422 19.000 0.003 0.000 1.061 62 A HN 0.469 nan 8.150 nan 0.000 0.502 63 M N 1.662 121.283 119.600 0.035 0.000 2.513 63 M HA 0.420 4.900 4.480 -0.000 0.000 0.250 63 M C 0.396 176.706 176.300 0.016 0.000 1.145 63 M CA -0.474 54.844 55.300 0.030 0.000 0.948 63 M CB -0.115 32.503 32.600 0.029 0.000 1.405 63 M HN 0.540 nan 8.290 nan 0.000 0.546 64 L N 0.324 121.552 121.223 0.009 0.000 2.476 64 L HA 0.092 4.432 4.340 -0.000 0.000 0.264 64 L C 0.968 177.844 176.870 0.010 0.000 1.224 64 L CA -0.097 54.748 54.840 0.008 0.000 0.821 64 L CB 0.476 42.538 42.059 0.005 0.000 1.101 64 L HN 0.686 nan 8.230 nan 0.000 0.488 65 S N 0.507 116.216 115.700 0.014 0.000 2.568 65 S HA 0.084 4.554 4.470 -0.000 0.000 0.282 65 S C 1.241 175.855 174.600 0.023 0.000 1.338 65 S CA 0.070 58.283 58.200 0.022 0.000 1.045 65 S CB 1.212 64.425 63.200 0.022 0.000 0.873 65 S HN 0.749 nan 8.310 nan 0.000 0.516 66 G N 4.867 113.690 108.800 0.038 0.000 2.514 66 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 66 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 66 G C -1.080 173.848 174.900 0.045 0.000 1.198 66 G CA 1.002 46.130 45.100 0.047 0.000 0.780 66 G HN 0.657 nan 8.290 nan 0.000 0.565 67 P HA -0.035 nan 4.420 nan 0.000 0.219 67 P C 1.759 179.072 177.300 0.022 0.000 1.146 67 P CA 1.013 64.132 63.100 0.032 0.000 0.808 67 P CB 0.067 31.780 31.700 0.022 0.000 0.779 68 M N -2.577 117.034 119.600 0.018 0.000 2.494 68 M HA 0.326 4.806 4.480 -0.000 0.000 0.232 68 M C 1.225 177.530 176.300 0.008 0.000 1.137 68 M CA 0.641 55.948 55.300 0.012 0.000 1.012 68 M CB -0.747 31.859 32.600 0.011 0.000 1.567 68 M HN 0.136 nan 8.290 nan 0.000 0.486 69 G N -0.837 107.968 108.800 0.008 0.000 2.229 69 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.189 69 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.189 69 G C 1.011 175.906 174.900 -0.008 0.000 1.000 69 G CA 0.082 45.182 45.100 0.001 0.000 0.663 69 G HN 0.467 nan 8.290 nan 0.000 0.493 70 G N 0.891 109.687 108.800 -0.006 0.000 2.469 70 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.219 70 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.219 70 G C 1.237 176.107 174.900 -0.049 0.000 1.150 70 G CA 1.906 46.994 45.100 -0.020 0.000 0.763 70 G HN 0.437 nan 8.290 nan 0.000 0.561 71 D N 0.398 120.766 120.400 -0.053 0.000 2.123 71 D HA -0.089 4.551 4.640 -0.000 0.000 0.196 71 D C 2.698 178.953 176.300 -0.075 0.000 0.992 71 D CA 0.969 54.913 54.000 -0.093 0.000 0.833 71 D CB -0.304 40.468 40.800 -0.047 0.000 0.954 71 D HN 0.422 nan 8.370 nan 0.000 0.455 72 Q N 0.022 119.797 119.800 -0.042 0.000 2.230 72 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 72 Q C 2.186 178.155 176.000 -0.052 0.000 0.963 72 Q CA 0.676 56.456 55.803 -0.038 0.000 0.866 72 Q CB -0.024 28.702 28.738 -0.020 0.000 0.931 72 Q HN 0.446 nan 8.270 nan 0.000 0.452 73 Q N -0.072 119.698 119.800 -0.051 0.000 2.084 73 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 73 Q C 2.222 178.171 176.000 -0.084 0.000 0.978 73 Q CA 1.368 57.138 55.803 -0.056 0.000 0.844 73 Q CB 0.038 28.755 28.738 -0.035 0.000 0.898 73 Q HN 0.203 nan 8.270 nan 0.000 0.426 74 V N 0.387 120.244 119.914 -0.095 0.000 2.427 74 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 74 V C 2.199 178.210 176.094 -0.137 0.000 1.051 74 V CA 1.922 64.145 62.300 -0.129 0.000 1.048 74 V CB -1.083 30.651 31.823 -0.149 0.000 0.666 74 V HN 0.529 nan 8.190 nan 0.000 0.456 75 G N -0.315 108.420 108.800 -0.108 0.000 2.418 75 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.217 75 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.217 75 G C 1.793 176.621 174.900 -0.120 0.000 1.158 75 G CA 1.047 46.094 45.100 -0.088 0.000 0.771 75 G HN 0.595 nan 8.290 nan 0.000 0.545 76 A N 0.743 123.493 122.820 -0.117 0.000 1.883 76 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 76 A C 2.452 179.910 177.584 -0.210 0.000 1.186 76 A CA 1.471 53.423 52.037 -0.142 0.000 0.624 76 A CB -0.490 18.446 19.000 -0.107 0.000 0.822 76 A HN 0.362 nan 8.150 nan 0.000 0.444 77 L N -0.649 120.449 121.223 -0.210 0.000 2.083 77 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 77 L C 2.496 179.169 176.870 -0.328 0.000 1.083 77 L CA 1.178 55.859 54.840 -0.266 0.000 0.752 77 L CB -0.543 41.346 42.059 -0.284 0.000 0.899 77 L HN 0.393 nan 8.230 nan 0.000 0.433 78 I N -0.196 120.193 120.570 -0.301 0.000 2.179 78 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 78 I C 2.769 178.516 176.117 -0.616 0.000 1.088 78 I CA 1.679 62.780 61.300 -0.332 0.000 1.357 78 I CB -0.328 37.559 38.000 -0.188 0.000 1.051 78 I HN 0.356 nan 8.210 nan 0.000 0.409 79 S N 0.090 115.381 115.700 -0.682 0.000 2.447 79 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 79 S C 1.514 175.468 174.600 -1.076 0.000 1.006 79 S CA 0.907 58.386 58.200 -1.202 0.000 0.957 79 S CB -0.409 62.500 63.200 -0.486 0.000 0.773 79 S HN 0.510 nan 8.310 nan 0.000 0.507 80 E N 0.670 120.482 120.200 -0.645 0.000 2.465 80 E HA 0.300 4.650 4.350 -0.000 0.000 0.191 80 E C 1.049 177.382 176.600 -0.445 0.000 1.053 80 E CA 0.107 56.216 56.400 -0.486 0.000 0.869 80 E CB -0.058 29.447 29.700 -0.326 0.000 0.977 80 E HN 0.686 nan 8.360 nan 0.000 0.483 81 G N 2.123 110.613 108.800 -0.516 0.000 2.160 81 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.251 81 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.251 81 G C 0.765 175.479 174.900 -0.311 0.000 1.008 81 G CA 0.696 45.578 45.100 -0.362 0.000 0.724 81 G HN 0.264 nan 8.290 nan 0.000 0.514 82 K N -0.892 119.297 120.400 -0.352 0.000 2.367 82 K HA 0.335 4.655 4.320 -0.000 0.000 0.194 82 K C 0.666 176.996 176.600 -0.451 0.000 1.027 82 K CA 0.181 56.222 56.287 -0.410 0.000 1.075 82 K CB 0.612 32.888 32.500 -0.373 0.000 0.845 82 K HN 0.350 nan 8.250 nan 0.000 0.529 83 I N 1.308 121.679 120.570 -0.333 0.000 2.465 83 I HA 0.097 4.267 4.170 -0.000 0.000 0.291 83 I C 0.018 176.064 176.117 -0.117 0.000 1.014 83 I CA -0.195 60.957 61.300 -0.247 0.000 1.093 83 I CB 1.805 39.654 38.000 -0.253 0.000 1.267 83 I HN -0.014 nan 8.210 nan 0.000 0.431 84 D N 4.074 124.460 120.400 -0.024 0.000 2.380 84 D HA 0.128 4.768 4.640 -0.000 0.000 0.212 84 D C 0.236 176.551 176.300 0.025 0.000 1.021 84 D CA 0.933 54.936 54.000 0.006 0.000 0.884 84 D CB 1.498 42.318 40.800 0.034 0.000 1.001 84 D HN 0.177 nan 8.370 nan 0.000 0.506 85 V N 1.657 121.593 119.914 0.037 0.000 2.760 85 V HA 0.340 4.460 4.120 -0.000 0.000 0.309 85 V C -1.118 175.014 176.094 0.063 0.000 1.077 85 V CA -0.981 61.367 62.300 0.079 0.000 0.910 85 V CB 2.927 34.837 31.823 0.146 0.000 1.008 85 V HN -0.077 nan 8.190 nan 0.000 0.424 86 L N 5.942 127.204 121.223 0.065 0.000 2.325 86 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 86 L C -0.875 176.029 176.870 0.056 0.000 1.004 86 L CA -0.075 54.792 54.840 0.045 0.000 0.823 86 L CB 1.321 43.408 42.059 0.047 0.000 1.236 86 L HN 0.479 nan 8.230 nan 0.000 0.415 87 I N 6.541 127.111 120.570 0.000 0.000 2.371 87 I HA 0.264 4.434 4.170 -0.000 0.000 0.282 87 I C -0.834 175.262 176.117 -0.034 0.000 1.031 87 I CA -0.081 61.155 61.300 -0.108 0.000 1.180 87 I CB 0.580 38.379 38.000 -0.335 0.000 1.336 87 I HN 0.609 nan 8.210 nan 0.000 0.467 88 F N 6.724 126.650 119.950 -0.041 0.000 2.434 88 F HA 0.447 4.974 4.527 -0.000 0.000 0.367 88 F C -0.628 175.355 175.800 0.305 0.000 1.093 88 F CA -0.726 57.312 58.000 0.063 0.000 1.085 88 F CB 0.854 39.910 39.000 0.093 0.000 1.322 88 F HN 0.269 nan 8.300 nan 0.000 0.452 89 F N 7.111 127.185 119.950 0.207 0.000 2.451 89 F HA 0.107 4.634 4.527 -0.000 0.000 0.356 89 F C 0.257 175.926 175.800 -0.218 0.000 1.178 89 F CA -0.923 57.031 58.000 -0.078 0.000 1.210 89 F CB 0.181 39.143 39.000 -0.063 0.000 1.504 89 F HN 0.447 nan 8.300 nan 0.000 0.598 90 W N 2.280 123.253 121.300 -0.545 0.000 2.303 90 W HA 0.282 4.942 4.660 0.000 0.000 0.334 90 W C -0.621 175.752 176.519 -0.243 0.000 1.197 90 W CA -1.050 55.774 57.345 -0.869 0.000 1.262 90 W CB 0.388 29.116 29.460 -1.221 0.000 1.153 90 W HN 0.243 nan 8.180 nan 0.000 0.596 91 D N 3.826 124.357 120.400 0.219 0.000 2.339 91 D HA 0.160 4.800 4.640 -0.000 0.000 0.241 91 D C -1.238 175.025 176.300 -0.062 0.000 1.183 91 D CA -2.415 51.629 54.000 0.073 0.000 0.859 91 D CB 1.370 42.360 40.800 0.317 0.000 1.067 91 D HN 0.116 nan 8.370 nan 0.000 0.484 92 P HA 0.061 nan 4.420 nan 0.000 0.249 92 P C 0.619 177.847 177.300 -0.121 0.000 1.229 92 P CA 0.224 63.065 63.100 -0.432 0.000 0.788 92 P CB 0.383 31.660 31.700 -0.705 0.000 1.072 93 L N -1.126 120.050 121.223 -0.079 0.000 3.122 93 L HA 0.368 4.708 4.340 -0.000 0.000 0.274 93 L C -0.076 176.786 176.870 -0.014 0.000 1.222 93 L CA 0.042 54.849 54.840 -0.054 0.000 1.028 93 L CB 0.087 42.083 42.059 -0.105 0.000 1.386 93 L HN -0.127 nan 8.230 nan 0.000 0.578 94 N N 0.795 119.529 118.700 0.057 0.000 2.406 94 N HA 0.379 5.119 4.740 -0.000 0.000 0.283 94 N C -0.687 174.887 175.510 0.108 0.000 1.074 94 N CA -0.266 52.833 53.050 0.082 0.000 0.916 94 N CB 2.518 41.091 38.487 0.143 0.000 1.639 94 N HN -0.031 nan 8.380 nan 0.000 0.485 95 A N 1.438 124.305 122.820 0.078 0.000 2.488 95 A HA 0.394 4.714 4.320 -0.000 0.000 0.249 95 A C 0.055 177.666 177.584 0.046 0.000 1.083 95 A CA 0.061 52.139 52.037 0.068 0.000 0.768 95 A CB 0.334 19.362 19.000 0.047 0.000 1.017 95 A HN 0.374 nan 8.150 nan 0.000 0.496 96 V N 5.645 125.582 119.914 0.039 0.000 2.540 96 V HA 0.352 4.472 4.120 -0.000 0.000 0.302 96 V C -1.221 174.877 176.094 0.006 0.000 1.035 96 V CA -1.083 61.208 62.300 -0.014 0.000 0.873 96 V CB 2.097 33.867 31.823 -0.089 0.000 0.992 96 V HN 0.934 nan 8.190 nan 0.000 0.428 97 P HA -0.183 nan 4.420 nan 0.000 0.217 97 P C 0.803 178.115 177.300 0.019 0.000 1.150 97 P CA 1.034 64.139 63.100 0.009 0.000 0.832 97 P CB 0.228 31.931 31.700 0.005 0.000 0.787 98 Q N 0.381 120.196 119.800 0.025 0.000 2.265 98 Q HA -0.023 4.317 4.340 -0.000 0.000 0.217 98 Q C 0.813 176.856 176.000 0.071 0.000 0.916 98 Q CA 0.408 56.240 55.803 0.049 0.000 0.948 98 Q CB -0.704 28.074 28.738 0.066 0.000 1.020 98 Q HN 0.188 nan 8.270 nan 0.000 0.462 99 D N 2.366 122.797 120.400 0.053 0.000 2.158 99 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 99 D C -0.719 175.594 176.300 0.022 0.000 0.995 99 D CA 1.575 55.602 54.000 0.046 0.000 0.846 99 D CB -0.123 40.693 40.800 0.028 0.000 0.941 99 D HN 0.314 nan 8.370 nan 0.000 0.456 100 P HA -0.101 nan 4.420 nan 0.000 0.216 100 P C 0.627 177.939 177.300 0.019 0.000 1.153 100 P CA 1.407 64.513 63.100 0.009 0.000 0.848 100 P CB -0.031 31.676 31.700 0.011 0.000 0.787 101 D N -0.125 120.298 120.400 0.039 0.000 2.144 101 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 101 D C 2.081 178.429 176.300 0.080 0.000 0.984 101 D CA 0.791 54.821 54.000 0.049 0.000 0.834 101 D CB -0.966 39.869 40.800 0.057 0.000 0.955 101 D HN 0.001 nan 8.370 nan 0.000 0.465 102 V N 0.466 120.453 119.914 0.121 0.000 2.261 102 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 102 V C 2.149 178.263 176.094 0.033 0.000 1.047 102 V CA 1.579 63.990 62.300 0.186 0.000 1.015 102 V CB -0.329 31.565 31.823 0.118 0.000 0.642 102 V HN 0.050 nan 8.190 nan 0.000 0.446 103 K N 0.609 120.973 120.400 -0.060 0.000 2.097 103 K HA -0.004 4.315 4.320 -0.000 0.000 0.206 103 K C 2.161 178.740 176.600 -0.036 0.000 1.049 103 K CA 1.438 57.666 56.287 -0.098 0.000 0.933 103 K CB -0.900 31.543 32.500 -0.095 0.000 0.717 103 K HN 0.470 nan 8.250 nan 0.000 0.442 104 A N 0.536 123.354 122.820 -0.004 0.000 1.898 104 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 104 A C 2.080 179.677 177.584 0.021 0.000 1.181 104 A CA 1.309 53.351 52.037 0.008 0.000 0.620 104 A CB -0.636 18.372 19.000 0.013 0.000 0.819 104 A HN 0.242 nan 8.150 nan 0.000 0.442 105 L N -0.070 121.173 121.223 0.033 0.000 2.017 105 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 105 L C 2.275 179.180 176.870 0.059 0.000 1.073 105 L CA 1.753 56.611 54.840 0.031 0.000 0.745 105 L CB -0.553 41.508 42.059 0.004 0.000 0.894 105 L HN 0.406 nan 8.230 nan 0.000 0.432 106 L N -0.881 120.385 121.223 0.072 0.000 2.083 106 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 106 L C 2.779 179.664 176.870 0.025 0.000 1.083 106 L CA 1.311 56.183 54.840 0.052 0.000 0.752 106 L CB -0.576 41.465 42.059 -0.031 0.000 0.899 106 L HN 0.327 nan 8.230 nan 0.000 0.433 107 R N 0.595 121.099 120.500 0.008 0.000 2.073 107 R HA -0.167 4.173 4.340 -0.000 0.000 0.234 107 R C 2.368 178.681 176.300 0.022 0.000 1.134 107 R CA 1.406 57.506 56.100 -0.000 0.000 0.952 107 R CB -0.205 30.090 30.300 -0.008 0.000 0.850 107 R HN 0.305 nan 8.270 nan 0.000 0.433 108 L N 0.167 121.427 121.223 0.061 0.000 2.046 108 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 108 L C 2.628 179.616 176.870 0.197 0.000 1.077 108 L CA 1.350 56.280 54.840 0.150 0.000 0.747 108 L CB -0.496 41.662 42.059 0.166 0.000 0.896 108 L HN 0.356 nan 8.230 nan 0.000 0.432 109 A N -0.806 122.089 122.820 0.126 0.000 1.972 109 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 109 A C 2.280 179.924 177.584 0.099 0.000 1.169 109 A CA 2.234 54.344 52.037 0.121 0.000 0.635 109 A CB -0.724 18.331 19.000 0.092 0.000 0.810 109 A HN 0.414 nan 8.150 nan 0.000 0.446 110 T N -0.555 114.031 114.554 0.054 0.000 2.732 110 T HA -0.091 4.259 4.350 -0.000 0.000 0.261 110 T C 1.902 176.585 174.700 -0.028 0.000 1.040 110 T CA 1.421 63.530 62.100 0.015 0.000 1.145 110 T CB -0.492 68.372 68.868 -0.006 0.000 0.866 110 T HN 0.132 nan 8.240 nan 0.000 0.427 111 V N 0.035 119.900 119.914 -0.081 0.000 2.282 111 V HA -0.199 3.921 4.120 -0.000 0.000 0.249 111 V C 1.875 177.751 176.094 -0.363 0.000 1.057 111 V CA 1.569 63.710 62.300 -0.265 0.000 1.032 111 V CB -0.650 30.940 31.823 -0.388 0.000 0.645 111 V HN 0.643 nan 8.190 nan 0.000 0.447 112 W N -0.669 120.605 121.300 -0.042 0.000 3.292 112 W HA 0.238 4.898 4.660 -0.000 0.000 0.263 112 W C 1.194 177.696 176.519 -0.028 0.000 1.318 112 W CA 0.279 57.598 57.345 -0.043 0.000 1.663 112 W CB -0.585 28.842 29.460 -0.056 0.000 1.114 112 W HN 0.396 nan 8.180 nan 0.000 0.706 113 N N 1.445 120.211 118.700 0.110 0.000 2.714 113 N HA -0.220 4.520 4.740 -0.000 0.000 0.253 113 N C -0.569 174.999 175.510 0.097 0.000 1.024 113 N CA 1.083 54.180 53.050 0.077 0.000 0.726 113 N CB -1.353 37.159 38.487 0.042 0.000 0.908 113 N HN 0.380 nan 8.380 nan 0.000 0.542 114 I N -3.059 117.575 120.570 0.107 0.000 2.707 114 I HA 0.752 4.922 4.170 -0.000 0.000 0.309 114 I C -2.018 174.151 176.117 0.086 0.000 1.001 114 I CA -2.572 58.782 61.300 0.089 0.000 1.129 114 I CB 1.530 39.576 38.000 0.076 0.000 1.308 114 I HN -0.143 nan 8.210 nan 0.000 0.466 115 P HA 0.205 nan 4.420 nan 0.000 0.268 115 P C -1.074 176.288 177.300 0.103 0.000 1.204 115 P CA 0.002 63.167 63.100 0.107 0.000 0.768 115 P CB 0.786 32.570 31.700 0.141 0.000 0.842 116 V N 2.386 122.360 119.914 0.100 0.000 2.668 116 V HA 0.673 4.793 4.120 -0.000 0.000 0.304 116 V C -0.348 175.809 176.094 0.106 0.000 1.071 116 V CA -0.801 61.562 62.300 0.105 0.000 0.894 116 V CB 1.995 33.882 31.823 0.107 0.000 1.008 116 V HN 0.611 nan 8.190 nan 0.000 0.425 117 A N 2.335 125.223 122.820 0.114 0.000 2.318 117 A HA 0.728 5.048 4.320 -0.000 0.000 0.317 117 A C 0.609 178.317 177.584 0.206 0.000 1.159 117 A CA 0.138 52.246 52.037 0.117 0.000 0.799 117 A CB 1.473 20.514 19.000 0.068 0.000 1.194 117 A HN 1.044 nan 8.150 nan 0.000 0.479 118 T N -1.285 113.369 114.554 0.168 0.000 3.054 118 T HA 0.231 4.581 4.350 -0.000 0.000 0.255 118 T C 0.299 174.951 174.700 -0.080 0.000 1.035 118 T CA 0.379 62.593 62.100 0.190 0.000 0.941 118 T CB -0.589 68.424 68.868 0.243 0.000 1.026 118 T HN 0.808 nan 8.240 nan 0.000 0.533 119 N N -0.782 117.803 118.700 -0.191 0.000 2.853 119 N HA 0.423 5.163 4.740 -0.000 0.000 0.258 119 N C 0.548 175.750 175.510 -0.513 0.000 1.444 119 N CA -0.878 51.800 53.050 -0.620 0.000 0.837 119 N CB 1.051 39.292 38.487 -0.410 0.000 1.489 119 N HN -0.187 nan 8.380 nan 0.000 0.529 120 V N -0.106 119.452 119.914 -0.593 0.000 2.295 120 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 120 V C 2.445 178.537 176.094 -0.003 0.000 1.049 120 V CA 2.629 64.791 62.300 -0.229 0.000 1.024 120 V CB -1.462 30.301 31.823 -0.101 0.000 0.648 120 V HN 0.862 nan 8.190 nan 0.000 0.447 121 A N -0.020 122.797 122.820 -0.006 0.000 1.883 121 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 121 A C 2.398 180.098 177.584 0.192 0.000 1.186 121 A CA 2.686 54.798 52.037 0.124 0.000 0.624 121 A CB -1.036 17.987 19.000 0.038 0.000 0.822 121 A HN 0.522 nan 8.150 nan 0.000 0.444 122 T N 0.101 114.685 114.554 0.050 0.000 2.857 122 T HA 0.091 4.441 4.350 -0.000 0.000 0.266 122 T C 2.195 176.973 174.700 0.130 0.000 1.048 122 T CA 1.284 63.423 62.100 0.065 0.000 1.139 122 T CB -0.381 68.491 68.868 0.007 0.000 0.874 122 T HN 0.591 nan 8.240 nan 0.000 0.455 123 A N 2.058 124.917 122.820 0.064 0.000 1.902 123 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 123 A C 2.130 179.859 177.584 0.241 0.000 1.181 123 A CA 1.626 53.661 52.037 -0.003 0.000 0.623 123 A CB -0.581 18.112 19.000 -0.512 0.000 0.818 123 A HN 0.314 nan 8.150 nan 0.000 0.443 124 D N -0.956 119.641 120.400 0.328 0.000 2.117 124 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 124 D C 1.606 177.963 176.300 0.095 0.000 0.982 124 D CA 0.998 55.158 54.000 0.267 0.000 0.828 124 D CB -0.425 40.535 40.800 0.267 0.000 0.967 124 D HN 0.427 nan 8.370 nan 0.000 0.464 125 F N 1.038 121.014 119.950 0.044 0.000 2.126 125 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 125 F C 2.415 178.216 175.800 0.002 0.000 1.096 125 F CA 0.685 58.697 58.000 0.020 0.000 1.255 125 F CB -0.381 38.634 39.000 0.025 0.000 0.997 125 F HN -0.055 nan 8.300 nan 0.000 0.479 126 I N 0.423 121.101 120.570 0.179 0.000 2.142 126 I HA -0.296 3.874 4.170 -0.000 0.000 0.240 126 I C 2.358 178.411 176.117 -0.106 0.000 1.078 126 I CA 1.686 63.041 61.300 0.091 0.000 1.343 126 I CB -0.601 37.462 38.000 0.105 0.000 1.046 126 I HN 0.123 nan 8.210 nan 0.000 0.405 127 I N -1.458 118.906 120.570 -0.343 0.000 2.916 127 I HA -0.206 3.964 4.170 -0.000 0.000 0.267 127 I C 1.805 177.654 176.117 -0.447 0.000 1.263 127 I CA 1.287 62.065 61.300 -0.870 0.000 1.471 127 I CB -0.489 36.993 38.000 -0.865 0.000 1.089 127 I HN 0.303 nan 8.210 nan 0.000 0.468 128 Q N 0.896 120.561 119.800 -0.225 0.000 2.319 128 Q HA 0.222 4.562 4.340 -0.000 0.000 0.202 128 Q C 0.790 176.754 176.000 -0.061 0.000 0.896 128 Q CA -0.195 55.523 55.803 -0.141 0.000 0.942 128 Q CB 0.522 29.156 28.738 -0.175 0.000 1.083 128 Q HN 0.452 nan 8.270 nan 0.000 0.510 129 S N 1.397 117.095 115.700 -0.004 0.000 2.565 129 S HA 0.106 4.576 4.470 -0.000 0.000 0.276 129 S C -1.399 173.249 174.600 0.080 0.000 1.326 129 S CA -1.626 56.606 58.200 0.054 0.000 1.045 129 S CB 0.755 64.027 63.200 0.119 0.000 0.918 129 S HN 0.082 nan 8.310 nan 0.000 0.505 130 P HA -0.180 nan 4.420 nan 0.000 0.215 130 P C 0.683 178.001 177.300 0.030 0.000 1.157 130 P CA 1.487 64.563 63.100 -0.041 0.000 0.874 130 P CB -0.236 31.352 31.700 -0.186 0.000 0.790 131 H N -2.239 116.904 119.070 0.123 0.000 2.568 131 H HA 0.016 4.572 4.556 -0.000 0.000 0.275 131 H C 1.617 177.025 175.328 0.133 0.000 1.028 131 H CA 0.178 56.292 56.048 0.109 0.000 1.173 131 H CB -0.971 28.843 29.762 0.087 0.000 1.335 131 H HN 0.202 nan 8.280 nan 0.000 0.614 132 F N 1.333 121.364 119.950 0.135 0.000 2.293 132 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 132 F C 1.333 177.208 175.800 0.125 0.000 1.089 132 F CA 0.761 58.813 58.000 0.086 0.000 1.377 132 F CB 0.341 39.366 39.000 0.042 0.000 1.051 132 F HN -0.027 nan 8.300 nan 0.000 0.511 133 N N 0.555 119.385 118.700 0.218 0.000 2.230 133 N HA 0.079 4.819 4.740 -0.000 0.000 0.202 133 N C -0.982 174.592 175.510 0.106 0.000 1.119 133 N CA 0.465 53.617 53.050 0.171 0.000 0.851 133 N CB -0.094 38.520 38.487 0.211 0.000 0.990 133 N HN 0.463 nan 8.380 nan 0.000 0.497 134 D N -1.301 119.168 120.400 0.115 0.000 2.579 134 D HA 0.464 5.103 4.640 -0.000 0.000 0.257 134 D C -0.658 175.690 176.300 0.080 0.000 1.176 134 D CA -0.904 53.158 54.000 0.102 0.000 0.914 134 D CB 0.590 41.474 40.800 0.139 0.000 1.431 134 D HN -0.078 nan 8.370 nan 0.000 0.454 135 A N -0.277 122.570 122.820 0.044 0.000 2.462 135 A HA 0.545 4.865 4.320 -0.000 0.000 0.243 135 A C -0.191 177.361 177.584 -0.053 0.000 1.076 135 A CA -0.319 51.719 52.037 0.002 0.000 0.773 135 A CB 0.409 19.410 19.000 0.002 0.000 1.010 135 A HN 0.875 nan 8.150 nan 0.000 0.493 136 V N 2.335 122.183 119.914 -0.110 0.000 2.969 136 V HA 0.444 4.564 4.120 -0.000 0.000 0.304 136 V C -1.859 174.155 176.094 -0.134 0.000 1.192 136 V CA -0.910 61.244 62.300 -0.243 0.000 0.962 136 V CB 2.351 33.869 31.823 -0.509 0.000 1.045 136 V HN 0.941 nan 8.190 nan 0.000 0.428 137 D N 5.548 125.877 120.400 -0.119 0.000 2.225 137 D HA 0.569 5.209 4.640 -0.000 0.000 0.248 137 D C -0.037 176.239 176.300 -0.040 0.000 1.096 137 D CA 0.324 54.291 54.000 -0.056 0.000 0.863 137 D CB 1.637 42.417 40.800 -0.034 0.000 1.156 137 D HN 0.764 nan 8.370 nan 0.000 0.450 138 I N -1.784 118.780 120.570 -0.010 0.000 2.740 138 I HA 0.495 4.665 4.170 -0.000 0.000 0.303 138 I C -0.758 175.374 176.117 0.024 0.000 1.044 138 I CA -1.154 60.151 61.300 0.010 0.000 1.064 138 I CB 1.621 39.636 38.000 0.026 0.000 1.249 138 I HN -0.001 nan 8.210 nan 0.000 0.433 139 L N 5.196 126.433 121.223 0.024 0.000 2.326 139 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 139 L C -0.127 176.763 176.870 0.034 0.000 1.092 139 L CA -0.582 54.272 54.840 0.025 0.000 0.810 139 L CB 1.282 43.348 42.059 0.012 0.000 1.153 139 L HN 0.630 nan 8.230 nan 0.000 0.439 140 I N 0.857 121.454 120.570 0.045 0.000 2.934 140 I HA 0.635 4.805 4.170 -0.000 0.000 0.306 140 I C -2.688 173.425 176.117 -0.007 0.000 1.110 140 I CA -2.658 58.675 61.300 0.055 0.000 1.019 140 I CB 2.404 40.526 38.000 0.203 0.000 1.227 140 I HN 0.268 nan 8.210 nan 0.000 0.434 141 P HA 0.014 nan 4.420 nan 0.000 0.271 141 P C -1.023 176.265 177.300 -0.019 0.000 1.216 141 P CA 0.182 63.186 63.100 -0.160 0.000 0.776 141 P CB 0.698 32.163 31.700 -0.392 0.000 0.881 142 D N 2.234 122.649 120.400 0.026 0.000 2.374 142 D HA -0.024 4.616 4.640 -0.000 0.000 0.240 142 D C 0.829 177.217 176.300 0.146 0.000 1.229 142 D CA -0.311 53.748 54.000 0.098 0.000 0.895 142 D CB -0.054 40.786 40.800 0.066 0.000 1.046 142 D HN 0.295 nan 8.370 nan 0.000 0.498 143 Y N 3.929 124.298 120.300 0.116 0.000 2.181 143 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 143 Y C 2.117 178.133 175.900 0.193 0.000 1.146 143 Y CA 1.781 59.985 58.100 0.173 0.000 1.164 143 Y CB 0.154 38.752 38.460 0.230 0.000 0.982 143 Y HN 0.470 nan 8.280 nan 0.000 0.515 144 Q N -0.483 119.393 119.800 0.126 0.000 2.045 144 Q HA -0.331 4.009 4.340 -0.000 0.000 0.206 144 Q C 2.619 178.586 176.000 -0.055 0.000 0.991 144 Q CA 2.750 58.566 55.803 0.021 0.000 0.851 144 Q CB -0.352 28.432 28.738 0.077 0.000 0.911 144 Q HN 0.594 nan 8.270 nan 0.000 0.418 145 R N 0.332 120.828 120.500 -0.006 0.000 2.073 145 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 145 R C 1.839 178.110 176.300 -0.049 0.000 1.134 145 R CA 1.882 57.971 56.100 -0.019 0.000 0.952 145 R CB -1.932 28.375 30.300 0.012 0.000 0.850 145 R HN 0.527 nan 8.270 nan 0.000 0.433 146 Y N 0.689 120.889 120.300 -0.168 0.000 2.128 146 Y HA -0.197 4.353 4.550 -0.000 0.000 0.284 146 Y C 2.171 177.915 175.900 -0.260 0.000 1.154 146 Y CA 2.164 60.146 58.100 -0.197 0.000 1.149 146 Y CB -0.419 37.920 38.460 -0.202 0.000 0.976 146 Y HN 0.223 nan 8.280 nan 0.000 0.505 147 L N 0.601 121.566 121.223 -0.430 0.000 2.056 147 L HA 0.009 4.349 4.340 -0.000 0.000 0.207 147 L C 2.484 179.176 176.870 -0.296 0.000 1.078 147 L CA 1.981 56.539 54.840 -0.470 0.000 0.749 147 L CB -1.334 40.413 42.059 -0.519 0.000 0.901 147 L HN 0.294 nan 8.230 nan 0.000 0.433 148 A N -0.558 122.137 122.820 -0.208 0.000 1.883 148 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 148 A C 1.976 179.474 177.584 -0.143 0.000 1.186 148 A CA 2.059 54.016 52.037 -0.133 0.000 0.624 148 A CB -0.917 18.032 19.000 -0.086 0.000 0.822 148 A HN 0.527 nan 8.150 nan 0.000 0.444 149 D N -0.727 119.571 120.400 -0.170 0.000 2.178 149 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 149 D C 2.092 178.276 176.300 -0.192 0.000 0.974 149 D CA 0.664 54.569 54.000 -0.158 0.000 0.841 149 D CB -0.299 40.411 40.800 -0.150 0.000 0.953 149 D HN 0.261 nan 8.370 nan 0.000 0.478 150 R N -0.015 120.313 120.500 -0.288 0.000 2.115 150 R HA 0.037 4.377 4.340 -0.000 0.000 0.230 150 R C 1.147 177.348 176.300 -0.166 0.000 1.111 150 R CA 0.319 56.253 56.100 -0.277 0.000 0.976 150 R CB -0.302 29.757 30.300 -0.402 0.000 0.870 150 R HN 0.266 nan 8.270 nan 0.000 0.445 151 L N 0.000 121.138 121.223 -0.142 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.786 54.840 -0.091 0.000 0.813 151 L CB 0.000 42.014 42.059 -0.076 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502