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 1dg5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVGLIWAQAT SGVIGRGGDI PWRLPEDQAH FREITMGHTI VMGRRTWDSL DATA SEQUENCE PAKVRPLPGR RNVVLSRQAD FMASGAEVVG SLEEALTSPE TWVIGGGQVY DATA SEQUENCE ALALPYATRC EVTEVDIGLP REAGDALAPV LDETWRGETG EWRFSRSGLR DATA SEQUENCE YRLYSYHRS 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 0.000 176.185 176.300 -0.191 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.113 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 V N 3.881 123.699 119.914 -0.161 0.000 2.448 2 V HA 0.934 5.057 4.120 0.005 0.000 0.295 2 V C 0.540 176.468 176.094 -0.277 0.000 1.025 2 V CA -0.390 61.791 62.300 -0.197 0.000 0.859 2 V CB 1.839 33.651 31.823 -0.019 0.000 0.988 2 V HN 0.930 nan 8.190 nan 0.000 0.431 3 G N 3.922 112.351 108.800 -0.617 0.000 2.481 3 G HA2 0.729 4.692 3.960 0.005 0.000 0.315 3 G HA3 0.729 4.692 3.960 0.005 0.000 0.315 3 G C -1.720 173.124 174.900 -0.094 0.000 1.231 3 G CA -0.612 44.074 45.100 -0.691 0.000 0.968 3 G HN 0.417 nan 8.290 nan 0.000 0.482 4 L N 0.754 122.155 121.223 0.296 0.000 2.334 4 L HA 0.687 5.030 4.340 0.005 0.000 0.276 4 L C -0.193 177.063 176.870 0.644 0.000 1.014 4 L CA -0.948 54.227 54.840 0.558 0.000 0.815 4 L CB 1.841 44.223 42.059 0.539 0.000 1.268 4 L HN 0.535 nan 8.230 nan 0.000 0.428 5 I N 2.559 123.547 120.570 0.696 0.000 2.569 5 I HA 0.652 4.826 4.170 0.005 0.000 0.290 5 I C -1.858 174.581 176.117 0.537 0.000 1.088 5 I CA -0.272 61.289 61.300 0.436 0.000 1.047 5 I CB 1.401 39.598 38.000 0.329 0.000 1.237 5 I HN 0.791 nan 8.210 nan 0.000 0.421 6 W N 6.260 127.647 121.300 0.146 0.000 3.005 6 W HA 0.855 5.515 4.660 0.001 0.000 0.343 6 W C -2.122 174.487 176.519 0.150 0.000 1.243 6 W CA -0.978 56.442 57.345 0.126 0.000 1.186 6 W CB 0.678 30.058 29.460 -0.132 0.000 1.453 6 W HN 0.607 nan 8.180 nan 0.000 0.575 7 A N 2.181 125.298 122.820 0.496 0.000 2.330 7 A HA 0.754 5.077 4.320 0.005 0.000 0.313 7 A C -0.885 177.132 177.584 0.722 0.000 1.124 7 A CA -0.774 51.543 52.037 0.466 0.000 0.774 7 A CB 1.308 20.626 19.000 0.531 0.000 1.198 7 A HN 0.774 nan 8.150 nan 0.000 0.465 8 Q N 1.696 121.767 119.800 0.451 0.000 2.423 8 Q HA 0.808 5.151 4.340 0.005 0.000 0.278 8 Q C -0.391 175.558 176.000 -0.086 0.000 1.097 8 Q CA -0.837 55.190 55.803 0.372 0.000 0.809 8 Q CB 2.041 31.027 28.738 0.413 0.000 1.391 8 Q HN 1.021 nan 8.270 nan 0.000 0.428 9 A N 1.260 123.998 122.820 -0.138 0.000 2.386 9 A HA 0.263 4.586 4.320 0.005 0.000 0.248 9 A C 0.882 178.453 177.584 -0.022 0.000 1.082 9 A CA 0.033 51.943 52.037 -0.213 0.000 0.789 9 A CB 0.262 19.241 19.000 -0.035 0.000 1.025 9 A HN 0.891 nan 8.150 nan 0.000 0.490 10 T N 1.258 115.813 114.554 0.002 0.000 2.760 10 T HA -0.209 4.144 4.350 0.005 0.000 0.269 10 T C 2.100 176.831 174.700 0.052 0.000 1.047 10 T CA 2.367 64.504 62.100 0.062 0.000 1.139 10 T CB -0.393 68.524 68.868 0.081 0.000 0.855 10 T HN 1.037 nan 8.240 nan 0.000 0.471 11 S N 0.189 115.916 115.700 0.045 0.000 2.481 11 S HA 0.214 4.688 4.470 0.005 0.000 0.231 11 S C 1.950 176.580 174.600 0.049 0.000 0.996 11 S CA 1.006 59.234 58.200 0.047 0.000 0.942 11 S CB -0.310 62.922 63.200 0.052 0.000 0.768 11 S HN 0.783 nan 8.310 nan 0.000 0.520 12 G N -0.070 108.770 108.800 0.066 0.000 2.195 12 G HA2 -0.211 3.752 3.960 0.005 0.000 0.224 12 G HA3 -0.211 3.752 3.960 0.005 0.000 0.224 12 G C 0.016 174.966 174.900 0.084 0.000 0.990 12 G CA -0.154 44.981 45.100 0.059 0.000 0.639 12 G HN 0.661 nan 8.290 nan 0.000 0.514 13 V N 2.377 122.371 119.914 0.134 0.000 2.572 13 V HA 0.429 4.552 4.120 0.005 0.000 0.291 13 V C 1.719 178.007 176.094 0.322 0.000 1.039 13 V CA 0.905 63.312 62.300 0.179 0.000 1.055 13 V CB 1.103 33.042 31.823 0.194 0.000 0.969 13 V HN 0.621 nan 8.190 nan 0.000 0.482 14 I N 1.645 122.349 120.570 0.224 0.000 4.323 14 I HA 0.671 4.844 4.170 0.005 0.000 0.328 14 I C 0.766 176.896 176.117 0.022 0.000 1.310 14 I CA 0.208 61.663 61.300 0.258 0.000 1.186 14 I CB 0.816 38.936 38.000 0.201 0.000 1.130 14 I HN 0.608 nan 8.210 nan 0.000 0.411 15 G N 1.438 110.243 108.800 0.009 0.000 2.733 15 G HA2 0.699 4.662 3.960 0.005 0.000 0.297 15 G HA3 0.699 4.662 3.960 0.005 0.000 0.297 15 G C -1.790 173.091 174.900 -0.032 0.000 1.422 15 G CA -0.779 44.282 45.100 -0.065 0.000 0.942 15 G HN 0.229 nan 8.290 nan 0.000 0.510 16 R N 0.517 120.985 120.500 -0.054 0.000 2.536 16 R HA 0.508 4.852 4.340 0.005 0.000 0.269 16 R C 0.605 176.882 176.300 -0.039 0.000 1.113 16 R CA 0.259 56.343 56.100 -0.027 0.000 0.948 16 R CB 1.365 31.664 30.300 -0.002 0.000 1.237 16 R HN 1.990 nan 8.270 nan 0.000 0.441 17 G N 1.969 110.752 108.800 -0.028 0.000 2.203 17 G HA2 -0.232 3.731 3.960 0.005 0.000 0.263 17 G HA3 -0.232 3.731 3.960 0.005 0.000 0.263 17 G C 0.795 175.671 174.900 -0.039 0.000 1.012 17 G CA 0.715 45.798 45.100 -0.028 0.000 0.749 17 G HN 1.709 nan 8.290 nan 0.000 0.512 18 G N -1.673 107.099 108.800 -0.046 0.000 2.159 18 G HA2 -0.207 3.757 3.960 0.005 0.000 0.256 18 G HA3 -0.207 3.757 3.960 0.005 0.000 0.256 18 G C 0.001 174.853 174.900 -0.078 0.000 0.977 18 G CA 0.911 45.978 45.100 -0.054 0.000 0.652 18 G HN 0.943 nan 8.290 nan 0.000 0.531 19 D N -0.744 119.598 120.400 -0.098 0.000 2.497 19 D HA 0.581 5.224 4.640 0.005 0.000 0.243 19 D C 0.331 176.501 176.300 -0.217 0.000 1.039 19 D CA -0.681 53.234 54.000 -0.142 0.000 1.052 19 D CB 1.215 41.940 40.800 -0.125 0.000 1.344 19 D HN 0.123 nan 8.370 nan 0.000 0.553 20 I N 1.850 122.227 120.570 -0.322 0.000 2.325 20 I HA 0.131 4.304 4.170 0.005 0.000 0.291 20 I C -1.729 174.041 176.117 -0.578 0.000 1.019 20 I CA -1.688 59.252 61.300 -0.601 0.000 1.302 20 I CB 1.308 38.873 38.000 -0.726 0.000 1.401 20 I HN -0.010 nan 8.210 nan 0.000 0.485 21 P HA 0.060 nan 4.420 nan 0.000 0.254 21 P C -1.386 175.979 177.300 0.109 0.000 1.631 21 P CA 0.173 63.192 63.100 -0.135 0.000 0.861 21 P CB -0.556 31.177 31.700 0.054 0.000 1.663 22 W N -1.674 119.637 121.300 0.019 0.000 2.982 22 W HA 0.572 5.234 4.660 0.004 0.000 0.344 22 W C -1.709 174.815 176.519 0.009 0.000 1.215 22 W CA -1.274 56.084 57.345 0.021 0.000 1.182 22 W CB 0.524 30.005 29.460 0.035 0.000 1.437 22 W HN -0.325 nan 8.180 nan 0.000 0.570 23 R N 1.867 122.558 120.500 0.318 0.000 2.437 23 R HA 0.775 5.118 4.340 0.005 0.000 0.310 23 R C -1.562 174.884 176.300 0.243 0.000 0.955 23 R CA -1.132 55.082 56.100 0.190 0.000 0.851 23 R CB 1.439 31.801 30.300 0.103 0.000 1.161 23 R HN 0.615 nan 8.270 nan 0.000 0.446 24 L N 4.610 125.951 121.223 0.196 0.000 2.492 24 L HA 0.412 4.755 4.340 0.005 0.000 0.259 24 L C -2.129 174.753 176.870 0.021 0.000 1.229 24 L CA -1.546 53.349 54.840 0.092 0.000 0.903 24 L CB 1.896 44.019 42.059 0.107 0.000 1.114 24 L HN 0.484 nan 8.230 nan 0.000 0.494 25 P HA -0.172 nan 4.420 nan 0.000 0.219 25 P C 0.520 177.819 177.300 -0.001 0.000 1.146 25 P CA 1.259 64.367 63.100 0.013 0.000 0.808 25 P CB 0.531 32.247 31.700 0.027 0.000 0.779 26 E N -0.286 119.886 120.200 -0.047 0.000 2.418 26 E HA -0.122 4.231 4.350 0.005 0.000 0.197 26 E C 1.662 178.239 176.600 -0.038 0.000 1.026 26 E CA 0.717 57.090 56.400 -0.045 0.000 0.862 26 E CB -0.757 28.894 29.700 -0.082 0.000 0.799 26 E HN 0.349 nan 8.360 nan 0.000 0.518 27 D N 0.717 121.085 120.400 -0.053 0.000 2.097 27 D HA -0.181 4.462 4.640 0.005 0.000 0.197 27 D C 1.594 177.967 176.300 0.122 0.000 0.984 27 D CA 1.183 55.204 54.000 0.034 0.000 0.826 27 D CB 0.149 40.978 40.800 0.049 0.000 0.973 27 D HN 0.136 nan 8.370 nan 0.000 0.460 28 Q N 0.078 119.928 119.800 0.083 0.000 2.133 28 Q HA -0.198 4.145 4.340 0.005 0.000 0.208 28 Q C 2.262 178.358 176.000 0.160 0.000 0.991 28 Q CA 1.828 57.703 55.803 0.119 0.000 0.867 28 Q CB -0.303 28.475 28.738 0.066 0.000 0.911 28 Q HN 0.378 nan 8.270 nan 0.000 0.417 29 A N 0.467 123.355 122.820 0.114 0.000 1.929 29 A HA -0.194 4.130 4.320 0.005 0.000 0.216 29 A C 1.943 179.586 177.584 0.098 0.000 1.176 29 A CA 1.339 53.430 52.037 0.090 0.000 0.628 29 A CB -0.687 18.358 19.000 0.074 0.000 0.816 29 A HN 0.502 nan 8.150 nan 0.000 0.444 30 H N -1.892 117.209 119.070 0.052 0.000 2.363 30 H HA -0.128 4.431 4.556 0.006 0.000 0.301 30 H C 1.940 177.285 175.328 0.028 0.000 1.074 30 H CA 1.768 57.834 56.048 0.029 0.000 1.354 30 H CB -0.230 29.554 29.762 0.037 0.000 1.397 30 H HN 0.470 nan 8.280 nan 0.000 0.516 31 F N 2.052 121.904 119.950 -0.164 0.000 2.102 31 F HA -0.150 4.380 4.527 0.006 0.000 0.298 31 F C 2.932 178.607 175.800 -0.208 0.000 1.105 31 F CA 1.722 59.600 58.000 -0.204 0.000 1.239 31 F CB -0.462 38.508 39.000 -0.049 0.000 0.991 31 F HN -0.007 nan 8.300 nan 0.000 0.474 32 R N 0.340 120.749 120.500 -0.152 0.000 2.073 32 R HA -0.201 4.143 4.340 0.005 0.000 0.234 32 R C 2.370 178.505 176.300 -0.275 0.000 1.134 32 R CA 1.744 57.708 56.100 -0.226 0.000 0.952 32 R CB -0.632 29.642 30.300 -0.042 0.000 0.850 32 R HN 0.266 nan 8.270 nan 0.000 0.433 33 E N 0.716 120.787 120.200 -0.216 0.000 2.097 33 E HA -0.201 4.152 4.350 0.005 0.000 0.196 33 E C 1.906 178.338 176.600 -0.280 0.000 1.000 33 E CA 1.236 57.519 56.400 -0.194 0.000 0.804 33 E CB -0.049 29.577 29.700 -0.123 0.000 0.740 33 E HN 0.344 nan 8.360 nan 0.000 0.454 34 I N 0.667 120.958 120.570 -0.465 0.000 2.333 34 I HA -0.173 4.000 4.170 0.005 0.000 0.246 34 I C 2.478 178.213 176.117 -0.638 0.000 1.106 34 I CA 1.731 62.670 61.300 -0.602 0.000 1.411 34 I CB -1.407 36.061 38.000 -0.886 0.000 1.082 34 I HN 0.201 nan 8.210 nan 0.000 0.420 35 T N -1.907 112.247 114.554 -0.665 0.000 3.054 35 T HA 0.021 4.374 4.350 0.005 0.000 0.259 35 T C 1.021 175.590 174.700 -0.220 0.000 1.092 35 T CA -0.199 61.613 62.100 -0.480 0.000 1.121 35 T CB -0.237 68.207 68.868 -0.707 0.000 0.912 35 T HN -0.021 nan 8.240 nan 0.000 0.489 36 M N 2.589 122.028 119.600 -0.267 0.000 2.255 36 M HA 0.370 4.853 4.480 0.005 0.000 0.356 36 M C 1.463 177.571 176.300 -0.320 0.000 1.338 36 M CA 0.607 55.775 55.300 -0.221 0.000 0.962 36 M CB -0.719 31.774 32.600 -0.178 0.000 1.877 36 M HN 0.639 nan 8.290 nan 0.000 0.463 37 G N 2.563 111.216 108.800 -0.244 0.000 2.184 37 G HA2 -0.224 3.740 3.960 0.005 0.000 0.264 37 G HA3 -0.224 3.740 3.960 0.005 0.000 0.264 37 G C 0.135 174.839 174.900 -0.326 0.000 0.975 37 G CA 0.445 45.371 45.100 -0.289 0.000 0.642 37 G HN 0.869 nan 8.290 nan 0.000 0.536 38 H N -0.296 118.805 119.070 0.052 0.000 2.713 38 H HA 0.620 5.181 4.556 0.009 0.000 0.340 38 H C 0.073 175.464 175.328 0.106 0.000 1.271 38 H CA 0.107 56.221 56.048 0.110 0.000 1.306 38 H CB 0.782 30.685 29.762 0.236 0.000 1.839 38 H HN 0.081 nan 8.280 nan 0.000 0.627 39 T N 2.583 117.302 114.554 0.275 0.000 2.856 39 T HA 0.403 4.756 4.350 0.005 0.000 0.292 39 T C 0.655 175.485 174.700 0.216 0.000 0.980 39 T CA -0.522 61.685 62.100 0.178 0.000 1.091 39 T CB -0.147 68.792 68.868 0.118 0.000 0.936 39 T HN 0.389 nan 8.240 nan 0.000 0.503 40 I N 0.332 121.016 120.570 0.190 0.000 2.465 40 I HA 0.792 4.965 4.170 0.005 0.000 0.291 40 I C -0.891 175.334 176.117 0.180 0.000 1.014 40 I CA -1.185 60.250 61.300 0.225 0.000 1.093 40 I CB 1.651 39.794 38.000 0.238 0.000 1.267 40 I HN 0.197 nan 8.210 nan 0.000 0.431 41 V N 7.398 127.416 119.914 0.173 0.000 2.459 41 V HA 0.624 4.747 4.120 0.005 0.000 0.295 41 V C 0.174 176.333 176.094 0.108 0.000 1.029 41 V CA -0.452 61.914 62.300 0.110 0.000 0.874 41 V CB 1.630 33.489 31.823 0.060 0.000 0.985 41 V HN 0.929 nan 8.190 nan 0.000 0.438 42 M N 3.247 122.894 119.600 0.078 0.000 2.569 42 M HA 0.842 5.325 4.480 0.005 0.000 0.279 42 M C -0.102 176.201 176.300 0.006 0.000 1.253 42 M CA -0.567 54.763 55.300 0.051 0.000 0.867 42 M CB 2.156 34.840 32.600 0.140 0.000 1.727 42 M HN 0.604 nan 8.290 nan 0.000 0.467 43 G N 0.938 109.712 108.800 -0.044 0.000 2.539 43 G HA2 0.257 4.220 3.960 0.005 0.000 0.258 43 G HA3 0.257 4.220 3.960 0.005 0.000 0.258 43 G C 0.420 175.303 174.900 -0.028 0.000 1.202 43 G CA -0.559 44.502 45.100 -0.066 0.000 0.851 43 G HN 0.927 nan 8.290 nan 0.000 0.556 44 R N 0.519 120.954 120.500 -0.109 0.000 2.103 44 R HA -0.114 4.229 4.340 0.005 0.000 0.242 44 R C 2.473 178.770 176.300 -0.005 0.000 1.142 44 R CA 1.433 57.438 56.100 -0.159 0.000 0.960 44 R CB -0.255 29.757 30.300 -0.479 0.000 0.858 44 R HN 0.663 nan 8.270 nan 0.000 0.439 45 R N -0.989 119.488 120.500 -0.038 0.000 2.115 45 R HA -0.046 4.298 4.340 0.005 0.000 0.230 45 R C 2.220 178.535 176.300 0.025 0.000 1.111 45 R CA 1.723 57.819 56.100 -0.007 0.000 0.976 45 R CB -0.234 30.042 30.300 -0.040 0.000 0.870 45 R HN 0.230 nan 8.270 nan 0.000 0.445 46 T N 0.474 115.045 114.554 0.029 0.000 2.821 46 T HA -0.173 4.180 4.350 0.005 0.000 0.267 46 T C 1.219 175.976 174.700 0.094 0.000 1.046 46 T CA 0.893 63.010 62.100 0.028 0.000 1.139 46 T CB -0.193 68.680 68.868 0.008 0.000 0.871 46 T HN 0.479 nan 8.240 nan 0.000 0.454 47 W N 2.488 123.787 121.300 -0.002 0.000 2.335 47 W HA -0.170 4.493 4.660 0.006 0.000 0.311 47 W C 1.236 177.788 176.519 0.055 0.000 1.213 47 W CA 1.368 58.742 57.345 0.049 0.000 1.274 47 W CB -0.304 29.220 29.460 0.106 0.000 1.148 47 W HN 0.237 nan 8.180 nan 0.000 0.498 48 D N -0.130 120.371 120.400 0.167 0.000 2.178 48 D HA -0.171 4.472 4.640 0.005 0.000 0.201 48 D C 2.271 178.530 176.300 -0.069 0.000 0.980 48 D CA 1.692 55.725 54.000 0.055 0.000 0.842 48 D CB -0.644 40.232 40.800 0.127 0.000 0.948 48 D HN 0.082 nan 8.370 nan 0.000 0.472 49 S N -0.542 115.119 115.700 -0.066 0.000 2.428 49 S HA -0.010 4.463 4.470 0.005 0.000 0.230 49 S C 0.960 175.474 174.600 -0.143 0.000 1.014 49 S CA -0.023 58.121 58.200 -0.093 0.000 0.957 49 S CB -0.111 63.042 63.200 -0.079 0.000 0.784 49 S HN 0.123 nan 8.310 nan 0.000 0.499 50 L N 2.613 123.713 121.223 -0.205 0.000 2.455 50 L HA 0.249 4.592 4.340 0.005 0.000 0.272 50 L C -2.283 174.440 176.870 -0.245 0.000 1.174 50 L CA -1.769 52.925 54.840 -0.243 0.000 0.869 50 L CB 0.101 41.953 42.059 -0.345 0.000 1.130 50 L HN 0.086 nan 8.230 nan 0.000 0.474 51 P HA -0.011 nan 4.420 nan 0.000 0.268 51 P C 0.205 177.403 177.300 -0.171 0.000 1.205 51 P CA 0.015 63.029 63.100 -0.144 0.000 0.771 51 P CB 0.976 32.613 31.700 -0.105 0.000 0.858 52 A N 4.953 127.686 122.820 -0.146 0.000 1.986 52 A HA -0.251 4.072 4.320 0.005 0.000 0.220 52 A C 1.800 179.321 177.584 -0.105 0.000 1.171 52 A CA 1.926 53.880 52.037 -0.137 0.000 0.640 52 A CB -0.991 17.957 19.000 -0.086 0.000 0.811 52 A HN 0.698 nan 8.150 nan 0.000 0.451 53 K N -0.012 120.340 120.400 -0.080 0.000 2.365 53 K HA 0.022 4.345 4.320 0.005 0.000 0.199 53 K C 1.236 177.804 176.600 -0.054 0.000 1.045 53 K CA 1.411 57.666 56.287 -0.054 0.000 0.962 53 K CB -0.372 32.105 32.500 -0.040 0.000 0.759 53 K HN 0.557 nan 8.250 nan 0.000 0.469 54 V N -0.220 119.647 119.914 -0.079 0.000 3.621 54 V HA 0.174 4.298 4.120 0.005 0.000 0.285 54 V C 0.416 176.462 176.094 -0.081 0.000 1.346 54 V CA -0.509 61.753 62.300 -0.062 0.000 1.104 54 V CB -0.765 31.026 31.823 -0.053 0.000 0.913 54 V HN 0.350 nan 8.190 nan 0.000 0.432 55 R N 1.744 122.150 120.500 -0.157 0.000 2.532 55 R HA 0.723 5.066 4.340 0.005 0.000 0.295 55 R C -2.756 173.503 176.300 -0.068 0.000 0.968 55 R CA -1.813 54.151 56.100 -0.228 0.000 0.916 55 R CB 0.945 30.832 30.300 -0.688 0.000 1.124 55 R HN 0.207 nan 8.270 nan 0.000 0.463 56 P HA 0.055 nan 4.420 nan 0.000 0.272 56 P C -0.352 177.016 177.300 0.114 0.000 1.223 56 P CA -0.435 62.794 63.100 0.214 0.000 0.784 56 P CB 0.805 32.704 31.700 0.332 0.000 0.923 57 L N 3.296 124.602 121.223 0.138 0.000 2.534 57 L HA 0.098 4.441 4.340 0.005 0.000 0.271 57 L C -1.856 175.069 176.870 0.091 0.000 1.178 57 L CA -1.536 53.373 54.840 0.114 0.000 0.907 57 L CB -0.536 41.626 42.059 0.171 0.000 1.164 57 L HN 0.228 nan 8.230 nan 0.000 0.482 58 P HA 0.069 nan 4.420 nan 0.000 0.268 58 P C 0.704 178.017 177.300 0.021 0.000 1.205 58 P CA 0.331 63.455 63.100 0.039 0.000 0.771 58 P CB 0.854 32.570 31.700 0.026 0.000 0.858 59 G N 1.382 110.190 108.800 0.013 0.000 2.143 59 G HA2 -0.267 3.697 3.960 0.005 0.000 0.248 59 G HA3 -0.267 3.697 3.960 0.005 0.000 0.248 59 G C 0.066 174.957 174.900 -0.015 0.000 0.991 59 G CA -0.142 44.952 45.100 -0.010 0.000 0.689 59 G HN 0.601 nan 8.290 nan 0.000 0.522 60 R N -1.197 119.315 120.500 0.021 0.000 2.668 60 R HA 0.558 4.901 4.340 0.005 0.000 0.272 60 R C -0.064 176.279 176.300 0.073 0.000 1.019 60 R CA -1.005 55.120 56.100 0.041 0.000 0.894 60 R CB 1.346 31.676 30.300 0.050 0.000 1.228 60 R HN 0.178 nan 8.270 nan 0.000 0.460 61 R N 2.127 122.677 120.500 0.082 0.000 2.210 61 R HA 0.201 4.544 4.340 0.005 0.000 0.338 61 R C -0.977 175.386 176.300 0.104 0.000 1.062 61 R CA -0.393 55.756 56.100 0.081 0.000 0.902 61 R CB 0.271 30.612 30.300 0.068 0.000 1.050 61 R HN 0.476 nan 8.270 nan 0.000 0.461 62 N N 2.848 121.619 118.700 0.118 0.000 2.430 62 N HA 0.162 4.906 4.740 0.005 0.000 0.265 62 N C -1.225 174.328 175.510 0.072 0.000 1.100 62 N CA -0.185 52.956 53.050 0.152 0.000 0.961 62 N CB 1.847 40.491 38.487 0.261 0.000 1.075 62 N HN 0.219 nan 8.380 nan 0.000 0.478 63 V N 2.729 122.685 119.914 0.070 0.000 2.448 63 V HA 0.433 4.556 4.120 0.005 0.000 0.295 63 V C -0.277 175.814 176.094 -0.005 0.000 1.025 63 V CA -0.818 61.487 62.300 0.008 0.000 0.859 63 V CB 1.752 33.585 31.823 0.016 0.000 0.988 63 V HN 0.288 nan 8.190 nan 0.000 0.431 64 V N 5.968 125.832 119.914 -0.083 0.000 2.417 64 V HA 0.439 4.563 4.120 0.005 0.000 0.291 64 V C -0.115 175.926 176.094 -0.088 0.000 1.024 64 V CA -0.569 61.675 62.300 -0.094 0.000 0.861 64 V CB 1.879 33.557 31.823 -0.242 0.000 0.985 64 V HN 0.668 nan 8.190 nan 0.000 0.436 65 L N 3.976 125.151 121.223 -0.080 0.000 2.276 65 L HA 0.648 4.991 4.340 0.005 0.000 0.286 65 L C 0.172 176.960 176.870 -0.135 0.000 1.061 65 L CA 0.416 55.202 54.840 -0.090 0.000 0.807 65 L CB 1.528 43.539 42.059 -0.080 0.000 1.177 65 L HN 0.821 nan 8.230 nan 0.000 0.429 66 S N 3.478 119.101 115.700 -0.129 0.000 2.537 66 S HA 0.426 4.899 4.470 0.005 0.000 0.270 66 S C 0.324 174.861 174.600 -0.105 0.000 1.142 66 S CA -0.738 57.355 58.200 -0.178 0.000 0.870 66 S CB 1.820 64.850 63.200 -0.283 0.000 1.112 66 S HN 0.729 nan 8.310 nan 0.000 0.466 67 R N 1.013 121.452 120.500 -0.103 0.000 2.276 67 R HA 0.146 4.489 4.340 0.005 0.000 0.196 67 R C -0.039 176.240 176.300 -0.035 0.000 0.961 67 R CA 0.322 56.387 56.100 -0.060 0.000 1.024 67 R CB 0.111 30.378 30.300 -0.054 0.000 0.940 67 R HN 0.605 nan 8.270 nan 0.000 0.480 68 Q N -0.007 119.774 119.800 -0.032 0.000 2.314 68 Q HA 0.236 4.579 4.340 0.005 0.000 0.257 68 Q C 0.529 176.558 176.000 0.048 0.000 0.975 68 Q CA -0.321 55.496 55.803 0.023 0.000 0.933 68 Q CB 1.637 30.418 28.738 0.071 0.000 1.195 68 Q HN 0.122 nan 8.270 nan 0.000 0.426 69 A N 3.484 126.322 122.820 0.031 0.000 2.067 69 A HA -0.159 4.164 4.320 0.005 0.000 0.219 69 A C 1.285 178.890 177.584 0.036 0.000 1.158 69 A CA 1.439 53.491 52.037 0.024 0.000 0.661 69 A CB -0.033 18.973 19.000 0.010 0.000 0.801 69 A HN 0.871 nan 8.150 nan 0.000 0.452 70 D N -1.880 118.551 120.400 0.052 0.000 2.339 70 D HA 0.009 4.652 4.640 0.005 0.000 0.217 70 D C 0.268 176.603 176.300 0.058 0.000 1.050 70 D CA -0.511 53.513 54.000 0.040 0.000 0.856 70 D CB -0.376 40.444 40.800 0.034 0.000 0.922 70 D HN 0.234 nan 8.370 nan 0.000 0.518 71 F N 2.439 122.359 119.950 -0.049 0.000 2.608 71 F HA 0.085 4.615 4.527 0.005 0.000 0.380 71 F C 0.497 176.250 175.800 -0.078 0.000 1.083 71 F CA -0.211 57.753 58.000 -0.060 0.000 1.266 71 F CB 0.510 39.462 39.000 -0.081 0.000 1.076 71 F HN -0.160 nan 8.300 nan 0.000 0.574 72 M N 6.919 125.973 119.600 -0.910 0.000 2.129 72 M HA 0.485 4.968 4.480 0.005 0.000 0.348 72 M C -0.458 175.344 176.300 -0.830 0.000 1.116 72 M CA -0.498 54.416 55.300 -0.643 0.000 1.022 72 M CB 0.871 33.238 32.600 -0.389 0.000 1.599 72 M HN 0.671 nan 8.290 nan 0.000 0.449 73 A N 2.630 125.148 122.820 -0.503 0.000 2.745 73 A HA 0.533 4.856 4.320 0.005 0.000 0.301 73 A C -0.188 177.281 177.584 -0.193 0.000 1.188 73 A CA -0.577 51.181 52.037 -0.465 0.000 0.746 73 A CB 0.566 18.994 19.000 -0.953 0.000 1.207 73 A HN 0.700 nan 8.150 nan 0.000 0.432 74 S N 0.811 116.550 115.700 0.065 0.000 2.546 74 S HA 0.389 4.862 4.470 0.005 0.000 0.290 74 S C 1.486 176.193 174.600 0.178 0.000 1.262 74 S CA 1.317 59.578 58.200 0.101 0.000 1.083 74 S CB 0.405 63.674 63.200 0.114 0.000 0.859 74 S HN 2.190 nan 8.310 nan 0.000 0.495 75 G N 1.761 110.613 108.800 0.085 0.000 2.159 75 G HA2 -0.071 3.893 3.960 0.005 0.000 0.256 75 G HA3 -0.071 3.893 3.960 0.005 0.000 0.256 75 G C 0.045 174.999 174.900 0.090 0.000 0.977 75 G CA 0.059 45.224 45.100 0.108 0.000 0.652 75 G HN 1.211 nan 8.290 nan 0.000 0.531 76 A N -0.677 122.121 122.820 -0.036 0.000 2.430 76 A HA 0.826 5.149 4.320 0.005 0.000 0.300 76 A C -0.215 177.274 177.584 -0.158 0.000 1.124 76 A CA 0.065 52.017 52.037 -0.142 0.000 0.766 76 A CB 1.373 20.068 19.000 -0.510 0.000 1.328 76 A HN 0.551 nan 8.150 nan 0.000 0.424 77 E N 1.160 121.289 120.200 -0.119 0.000 2.081 77 E HA 0.484 4.837 4.350 0.005 0.000 0.281 77 E C -1.343 175.191 176.600 -0.110 0.000 0.986 77 E CA -0.373 55.973 56.400 -0.090 0.000 0.796 77 E CB 0.970 30.643 29.700 -0.044 0.000 1.085 77 E HN 0.371 nan 8.360 nan 0.000 0.398 78 V N 5.887 125.740 119.914 -0.103 0.000 2.406 78 V HA 0.218 4.341 4.120 0.005 0.000 0.272 78 V C 0.282 176.350 176.094 -0.044 0.000 1.043 78 V CA -0.407 61.852 62.300 -0.068 0.000 0.915 78 V CB 0.926 32.739 31.823 -0.017 0.000 0.988 78 V HN 0.537 nan 8.190 nan 0.000 0.466 79 V N 2.367 122.254 119.914 -0.045 0.000 2.960 79 V HA 0.923 5.046 4.120 0.005 0.000 0.315 79 V C 0.762 176.830 176.094 -0.042 0.000 1.087 79 V CA -0.035 62.240 62.300 -0.041 0.000 0.982 79 V CB 1.857 33.653 31.823 -0.044 0.000 1.039 79 V HN 0.706 nan 8.190 nan 0.000 0.437 80 G N 0.851 109.629 108.800 -0.038 0.000 3.126 80 G HA2 0.464 4.427 3.960 0.005 0.000 0.224 80 G HA3 0.464 4.427 3.960 0.005 0.000 0.224 80 G C 0.409 175.282 174.900 -0.044 0.000 1.142 80 G CA 0.638 45.715 45.100 -0.039 0.000 0.759 80 G HN 1.367 nan 8.290 nan 0.000 0.550 81 S N -1.239 114.431 115.700 -0.049 0.000 2.588 81 S HA 0.488 4.962 4.470 0.005 0.000 0.275 81 S C 0.648 175.200 174.600 -0.079 0.000 1.130 81 S CA -0.715 57.452 58.200 -0.056 0.000 0.855 81 S CB 1.546 64.719 63.200 -0.045 0.000 1.116 81 S HN -0.125 nan 8.310 nan 0.000 0.472 82 L N 1.099 122.260 121.223 -0.104 0.000 2.093 82 L HA -0.083 4.260 4.340 0.005 0.000 0.208 82 L C 2.618 179.366 176.870 -0.203 0.000 1.085 82 L CA 2.328 57.066 54.840 -0.170 0.000 0.755 82 L CB -0.675 41.240 42.059 -0.239 0.000 0.904 82 L HN 1.022 nan 8.230 nan 0.000 0.435 83 E N -0.420 119.683 120.200 -0.162 0.000 2.153 83 E HA -0.269 4.085 4.350 0.005 0.000 0.194 83 E C 1.656 178.204 176.600 -0.088 0.000 0.988 83 E CA 1.393 57.716 56.400 -0.128 0.000 0.811 83 E CB -0.280 29.382 29.700 -0.064 0.000 0.746 83 E HN 0.525 nan 8.360 nan 0.000 0.466 84 E N 0.543 120.700 120.200 -0.071 0.000 2.285 84 E HA -0.011 4.343 4.350 0.005 0.000 0.194 84 E C 1.939 178.508 176.600 -0.053 0.000 0.997 84 E CA 0.726 57.095 56.400 -0.051 0.000 0.845 84 E CB 0.048 29.723 29.700 -0.042 0.000 0.782 84 E HN 0.438 nan 8.360 nan 0.000 0.491 85 A N 0.630 123.408 122.820 -0.070 0.000 2.030 85 A HA 0.043 4.366 4.320 0.005 0.000 0.215 85 A C 1.806 179.355 177.584 -0.057 0.000 1.164 85 A CA 0.372 52.374 52.037 -0.058 0.000 0.697 85 A CB -0.042 18.920 19.000 -0.064 0.000 0.827 85 A HN 0.119 nan 8.150 nan 0.000 0.457 86 L N 0.951 122.119 121.223 -0.092 0.000 2.629 86 L HA 0.022 4.365 4.340 0.005 0.000 0.230 86 L C 2.192 179.031 176.870 -0.051 0.000 1.151 86 L CA 0.749 55.537 54.840 -0.086 0.000 0.924 86 L CB -0.482 41.482 42.059 -0.157 0.000 1.137 86 L HN 0.538 nan 8.230 nan 0.000 0.457 87 T N -4.246 110.286 114.554 -0.036 0.000 2.977 87 T HA -0.051 4.302 4.350 0.005 0.000 0.271 87 T C 1.045 175.741 174.700 -0.007 0.000 1.105 87 T CA 0.328 62.417 62.100 -0.018 0.000 1.116 87 T CB -0.198 68.662 68.868 -0.014 0.000 0.878 87 T HN 0.185 nan 8.240 nan 0.000 0.509 88 S N 2.922 118.620 115.700 -0.004 0.000 2.580 88 S HA 0.302 4.776 4.470 0.005 0.000 0.274 88 S C -1.463 173.132 174.600 -0.007 0.000 1.329 88 S CA -1.175 57.029 58.200 0.008 0.000 1.036 88 S CB 1.412 64.630 63.200 0.029 0.000 0.919 88 S HN 0.188 nan 8.310 nan 0.000 0.515 89 P HA -0.076 nan 4.420 nan 0.000 0.216 89 P C 0.082 177.350 177.300 -0.052 0.000 1.150 89 P CA 0.966 64.058 63.100 -0.014 0.000 0.837 89 P CB 0.249 31.954 31.700 0.008 0.000 0.786 90 E N -0.537 119.629 120.200 -0.057 0.000 2.207 90 E HA 0.279 4.632 4.350 0.005 0.000 0.250 90 E C -1.115 175.390 176.600 -0.157 0.000 0.890 90 E CA -0.413 55.884 56.400 -0.172 0.000 0.749 90 E CB 0.541 30.098 29.700 -0.237 0.000 1.193 90 E HN -0.175 nan 8.360 nan 0.000 0.423 91 T N 3.844 118.254 114.554 -0.241 0.000 2.829 91 T HA 0.406 4.759 4.350 0.005 0.000 0.280 91 T C -1.269 173.253 174.700 -0.298 0.000 0.999 91 T CA -0.443 61.576 62.100 -0.134 0.000 0.983 91 T CB 0.559 69.386 68.868 -0.067 0.000 0.968 91 T HN 0.361 nan 8.240 nan 0.000 0.446 92 W N 1.964 123.303 121.300 0.065 0.000 2.471 92 W HA 0.564 5.237 4.660 0.022 0.000 0.318 92 W C -0.700 175.914 176.519 0.159 0.000 1.034 92 W CA -0.813 56.596 57.345 0.106 0.000 1.224 92 W CB 1.226 30.733 29.460 0.079 0.000 1.335 92 W HN 0.314 nan 8.180 nan 0.000 0.452 93 V N 6.412 126.560 119.914 0.390 0.000 2.389 93 V HA 0.037 4.161 4.120 0.005 0.000 0.264 93 V C 0.872 177.273 176.094 0.511 0.000 1.049 93 V CA -0.195 62.312 62.300 0.344 0.000 0.932 93 V CB 0.304 32.304 31.823 0.295 0.000 1.011 93 V HN 0.626 nan 8.190 nan 0.000 0.475 94 I N 2.161 122.967 120.570 0.394 0.000 3.928 94 I HA 0.741 4.914 4.170 0.005 0.000 0.335 94 I C 0.688 176.943 176.117 0.230 0.000 1.325 94 I CA 0.152 61.735 61.300 0.472 0.000 1.107 94 I CB 0.148 38.475 38.000 0.546 0.000 1.014 94 I HN 0.625 nan 8.210 nan 0.000 0.400 95 G N -0.364 108.324 108.800 -0.187 0.000 2.347 95 G HA2 0.459 4.423 3.960 0.005 0.000 0.303 95 G HA3 0.459 4.423 3.960 0.005 0.000 0.303 95 G C -0.533 174.015 174.900 -0.587 0.000 1.481 95 G CA -0.130 44.646 45.100 -0.540 0.000 0.914 95 G HN 0.945 nan 8.290 nan 0.000 0.638 96 G N -1.562 106.914 108.800 -0.541 0.000 3.069 96 G HA2 0.453 4.417 3.960 0.005 0.000 0.686 96 G HA3 0.453 4.417 3.960 0.005 0.000 0.686 96 G C 1.067 175.776 174.900 -0.317 0.000 1.161 96 G CA 0.758 45.672 45.100 -0.311 0.000 0.804 96 G HN 2.145 nan 8.290 nan 0.000 0.608 97 G N 0.088 108.834 108.800 -0.089 0.000 2.422 97 G HA2 -0.102 3.861 3.960 0.005 0.000 0.218 97 G HA3 -0.102 3.861 3.960 0.005 0.000 0.218 97 G C 1.484 176.369 174.900 -0.026 0.000 1.146 97 G CA 1.789 46.895 45.100 0.010 0.000 0.769 97 G HN 0.819 nan 8.290 nan 0.000 0.547 98 Q N -0.299 119.462 119.800 -0.065 0.000 2.046 98 Q HA -0.044 4.299 4.340 0.005 0.000 0.200 98 Q C 2.837 178.803 176.000 -0.056 0.000 0.975 98 Q CA 1.391 57.162 55.803 -0.053 0.000 0.836 98 Q CB -0.237 28.466 28.738 -0.059 0.000 0.896 98 Q HN 0.377 nan 8.270 nan 0.000 0.428 99 V N 0.094 119.936 119.914 -0.121 0.000 2.515 99 V HA -0.251 3.872 4.120 0.005 0.000 0.250 99 V C 1.665 177.728 176.094 -0.051 0.000 1.058 99 V CA 1.625 63.856 62.300 -0.115 0.000 1.064 99 V CB -0.691 31.030 31.823 -0.170 0.000 0.675 99 V HN 0.392 nan 8.190 nan 0.000 0.461 100 Y N 0.336 120.626 120.300 -0.018 0.000 2.200 100 Y HA -0.179 4.373 4.550 0.003 0.000 0.290 100 Y C 2.576 178.459 175.900 -0.029 0.000 1.137 100 Y CA 0.943 59.023 58.100 -0.034 0.000 1.163 100 Y CB -0.358 37.995 38.460 -0.179 0.000 0.988 100 Y HN 0.238 nan 8.280 nan 0.000 0.518 101 A N -0.168 122.718 122.820 0.111 0.000 1.902 101 A HA -0.188 4.135 4.320 0.005 0.000 0.217 101 A C 2.080 179.718 177.584 0.090 0.000 1.181 101 A CA 1.454 53.529 52.037 0.064 0.000 0.623 101 A CB -0.927 18.088 19.000 0.025 0.000 0.818 101 A HN 0.415 nan 8.150 nan 0.000 0.443 102 L N -0.553 120.718 121.223 0.081 0.000 2.046 102 L HA -0.038 4.306 4.340 0.005 0.000 0.208 102 L C 2.622 179.601 176.870 0.182 0.000 1.077 102 L CA 2.127 57.025 54.840 0.097 0.000 0.747 102 L CB -0.489 41.592 42.059 0.037 0.000 0.896 102 L HN 0.341 nan 8.230 nan 0.000 0.432 103 A N -1.654 121.273 122.820 0.177 0.000 2.132 103 A HA 0.030 4.353 4.320 0.005 0.000 0.213 103 A C 2.193 179.979 177.584 0.337 0.000 1.154 103 A CA 0.441 52.630 52.037 0.254 0.000 0.753 103 A CB -0.573 18.522 19.000 0.159 0.000 0.826 103 A HN 0.415 nan 8.150 nan 0.000 0.469 104 L N 0.616 121.998 121.223 0.265 0.000 2.021 104 L HA -0.144 4.200 4.340 0.005 0.000 0.215 104 L C -0.477 176.539 176.870 0.244 0.000 1.074 104 L CA 2.285 57.283 54.840 0.265 0.000 0.760 104 L CB -1.027 41.148 42.059 0.193 0.000 0.889 104 L HN 0.281 nan 8.230 nan 0.000 0.433 105 P HA -0.185 nan 4.420 nan 0.000 0.222 105 P C 0.837 178.025 177.300 -0.187 0.000 1.147 105 P CA 1.528 64.592 63.100 -0.060 0.000 0.790 105 P CB -0.174 31.421 31.700 -0.176 0.000 0.780 106 Y N -0.111 120.221 120.300 0.053 0.000 2.511 106 Y HA 0.311 4.853 4.550 -0.013 0.000 0.279 106 Y C 1.669 177.589 175.900 0.033 0.000 1.157 106 Y CA -0.258 57.858 58.100 0.026 0.000 1.300 106 Y CB -0.604 37.869 38.460 0.021 0.000 1.052 106 Y HN -0.105 nan 8.280 nan 0.000 0.529 107 A N 0.250 123.202 122.820 0.220 0.000 2.340 107 A HA 0.459 4.782 4.320 0.005 0.000 0.268 107 A C 0.954 178.645 177.584 0.179 0.000 1.100 107 A CA 0.310 52.489 52.037 0.237 0.000 0.803 107 A CB 0.123 19.353 19.000 0.383 0.000 1.043 107 A HN 0.344 nan 8.150 nan 0.000 0.488 108 T N -1.080 113.569 114.554 0.159 0.000 3.058 108 T HA 0.382 4.735 4.350 0.005 0.000 0.278 108 T C 0.384 175.276 174.700 0.320 0.000 0.974 108 T CA -0.153 61.990 62.100 0.071 0.000 0.893 108 T CB 0.002 68.869 68.868 -0.002 0.000 1.138 108 T HN 0.639 nan 8.240 nan 0.000 0.529 109 R N -0.385 120.372 120.500 0.429 0.000 2.626 109 R HA 0.695 5.039 4.340 0.005 0.000 0.274 109 R C -1.816 174.686 176.300 0.337 0.000 1.031 109 R CA -0.618 55.736 56.100 0.424 0.000 0.898 109 R CB 2.198 32.616 30.300 0.197 0.000 1.222 109 R HN 0.193 nan 8.270 nan 0.000 0.455 110 C N 1.549 121.015 119.300 0.277 0.000 2.535 110 C HA 0.405 4.868 4.460 0.005 0.000 0.319 110 C C -0.840 174.228 174.990 0.130 0.000 1.171 110 C CA -0.755 58.305 59.018 0.070 0.000 1.394 110 C CB 1.820 29.332 27.740 -0.380 0.000 1.990 110 C HN 0.635 nan 8.230 nan 0.000 0.466 111 E N 2.536 122.784 120.200 0.080 0.000 2.145 111 E HA 0.517 4.870 4.350 0.005 0.000 0.262 111 E C -1.030 175.432 176.600 -0.230 0.000 0.883 111 E CA -0.143 56.273 56.400 0.027 0.000 0.748 111 E CB 1.927 31.651 29.700 0.040 0.000 1.140 111 E HN 0.463 nan 8.360 nan 0.000 0.417 112 V N 2.309 122.063 119.914 -0.267 0.000 2.628 112 V HA 0.467 4.590 4.120 0.005 0.000 0.306 112 V C 0.143 176.147 176.094 -0.149 0.000 1.045 112 V CA -0.670 61.328 62.300 -0.503 0.000 0.905 112 V CB 2.214 33.650 31.823 -0.645 0.000 0.997 112 V HN 0.519 nan 8.190 nan 0.000 0.436 113 T N 3.667 118.145 114.554 -0.126 0.000 2.791 113 T HA 0.331 4.684 4.350 0.005 0.000 0.288 113 T C -0.398 174.324 174.700 0.036 0.000 0.999 113 T CA -0.300 61.807 62.100 0.012 0.000 0.952 113 T CB 0.987 69.896 68.868 0.068 0.000 0.938 113 T HN 0.797 nan 8.240 nan 0.000 0.444 114 E N 3.273 123.514 120.200 0.069 0.000 2.174 114 E HA 0.426 4.779 4.350 0.005 0.000 0.282 114 E C -0.973 175.675 176.600 0.081 0.000 0.992 114 E CA -0.617 55.824 56.400 0.069 0.000 0.803 114 E CB 0.821 30.604 29.700 0.138 0.000 1.090 114 E HN 0.297 nan 8.360 nan 0.000 0.396 115 V N 4.662 124.526 119.914 -0.082 0.000 2.350 115 V HA 0.044 4.167 4.120 0.005 0.000 0.276 115 V C 0.071 176.120 176.094 -0.075 0.000 1.028 115 V CA -0.693 61.495 62.300 -0.186 0.000 0.860 115 V CB 1.306 32.635 31.823 -0.824 0.000 0.990 115 V HN 0.691 nan 8.190 nan 0.000 0.453 116 D N 5.182 125.614 120.400 0.053 0.000 2.600 116 D HA 0.196 4.839 4.640 0.005 0.000 0.226 116 D C -0.378 175.862 176.300 -0.101 0.000 1.119 116 D CA 0.359 54.321 54.000 -0.063 0.000 1.051 116 D CB -0.047 40.537 40.800 -0.361 0.000 1.106 116 D HN 0.533 nan 8.370 nan 0.000 0.491 117 I N 0.232 120.747 120.570 -0.091 0.000 2.608 117 I HA 0.523 4.697 4.170 0.005 0.000 0.295 117 I C 0.145 176.252 176.117 -0.018 0.000 1.049 117 I CA -1.065 60.204 61.300 -0.052 0.000 1.063 117 I CB 1.975 39.942 38.000 -0.056 0.000 1.248 117 I HN 0.196 nan 8.210 nan 0.000 0.424 118 G N 7.041 115.844 108.800 0.005 0.000 2.394 118 G HA2 0.469 4.432 3.960 0.005 0.000 0.298 118 G HA3 0.469 4.432 3.960 0.005 0.000 0.298 118 G C -0.973 173.952 174.900 0.042 0.000 1.087 118 G CA -0.086 45.025 45.100 0.018 0.000 1.035 118 G HN 0.420 nan 8.290 nan 0.000 0.420 119 L N 4.718 125.971 121.223 0.051 0.000 2.420 119 L HA 0.353 4.696 4.340 0.005 0.000 0.260 119 L C -2.350 174.562 176.870 0.069 0.000 1.508 119 L CA -1.267 53.619 54.840 0.078 0.000 0.835 119 L CB 1.881 44.017 42.059 0.128 0.000 1.018 119 L HN 0.272 nan 8.230 nan 0.000 0.520 120 P HA 0.128 nan 4.420 nan 0.000 0.266 120 P C -0.449 176.879 177.300 0.047 0.000 1.193 120 P CA 0.054 63.179 63.100 0.042 0.000 0.770 120 P CB 0.441 32.160 31.700 0.032 0.000 0.836 121 R N 1.761 122.285 120.500 0.040 0.000 2.679 121 R HA 0.220 4.564 4.340 0.005 0.000 0.268 121 R C 0.311 176.629 176.300 0.030 0.000 1.044 121 R CA 0.302 56.424 56.100 0.038 0.000 1.105 121 R CB 0.199 30.515 30.300 0.027 0.000 0.989 121 R HN 0.513 nan 8.270 nan 0.000 0.447 122 E N 0.384 120.601 120.200 0.028 0.000 2.288 122 E HA 0.367 4.721 4.350 0.005 0.000 0.268 122 E C -0.976 175.633 176.600 0.015 0.000 0.885 122 E CA -1.004 55.408 56.400 0.021 0.000 0.767 122 E CB 2.113 31.826 29.700 0.023 0.000 1.220 122 E HN 0.662 nan 8.360 nan 0.000 0.427 123 A N 1.164 123.991 122.820 0.010 0.000 2.567 123 A HA 0.380 4.703 4.320 0.005 0.000 0.240 123 A C 1.205 178.792 177.584 0.004 0.000 1.053 123 A CA 1.175 53.216 52.037 0.006 0.000 0.755 123 A CB -0.674 18.328 19.000 0.004 0.000 0.978 123 A HN 0.907 nan 8.150 nan 0.000 0.507 124 G N 2.169 110.969 108.800 0.001 0.000 2.195 124 G HA2 -0.190 3.773 3.960 0.005 0.000 0.246 124 G HA3 -0.190 3.773 3.960 0.005 0.000 0.246 124 G C -0.023 174.875 174.900 -0.002 0.000 0.984 124 G CA 0.299 45.397 45.100 -0.002 0.000 0.633 124 G HN 0.832 nan 8.290 nan 0.000 0.525 125 D N 1.018 121.421 120.400 0.004 0.000 2.362 125 D HA 0.567 5.210 4.640 0.005 0.000 0.242 125 D C 0.818 177.120 176.300 0.003 0.000 1.132 125 D CA 0.862 54.867 54.000 0.008 0.000 0.907 125 D CB 1.115 41.930 40.800 0.024 0.000 1.195 125 D HN 0.721 nan 8.370 nan 0.000 0.429 126 A N 1.993 124.815 122.820 0.003 0.000 2.328 126 A HA 0.540 4.863 4.320 0.005 0.000 0.284 126 A C -0.299 177.291 177.584 0.009 0.000 1.160 126 A CA -0.372 51.664 52.037 -0.001 0.000 0.818 126 A CB 0.109 19.107 19.000 -0.004 0.000 1.087 126 A HN 0.503 nan 8.150 nan 0.000 0.504 127 L N 1.576 122.790 121.223 -0.014 0.000 2.341 127 L HA 0.710 5.053 4.340 0.005 0.000 0.267 127 L C 0.660 177.447 176.870 -0.138 0.000 1.009 127 L CA -0.883 53.931 54.840 -0.044 0.000 0.819 127 L CB 1.952 43.985 42.059 -0.043 0.000 1.323 127 L HN 0.777 nan 8.230 nan 0.000 0.425 128 A N 2.295 124.963 122.820 -0.252 0.000 2.351 128 A HA 0.629 4.953 4.320 0.005 0.000 0.257 128 A C -2.295 174.966 177.584 -0.538 0.000 1.087 128 A CA -1.066 50.575 52.037 -0.660 0.000 0.798 128 A CB -0.342 18.236 19.000 -0.703 0.000 1.033 128 A HN 0.478 nan 8.150 nan 0.000 0.488 129 P HA 0.294 nan 4.420 nan 0.000 0.274 129 P C -0.752 176.367 177.300 -0.302 0.000 1.231 129 P CA -0.180 62.674 63.100 -0.409 0.000 0.790 129 P CB 0.869 32.333 31.700 -0.394 0.000 0.951 130 V N 3.552 123.368 119.914 -0.164 0.000 2.432 130 V HA 0.168 4.291 4.120 0.005 0.000 0.275 130 V C 0.707 176.732 176.094 -0.115 0.000 1.043 130 V CA -0.514 61.715 62.300 -0.119 0.000 0.925 130 V CB 0.642 32.427 31.823 -0.064 0.000 0.985 130 V HN 0.345 nan 8.190 nan 0.000 0.466 131 L N 5.523 126.629 121.223 -0.196 0.000 2.260 131 L HA 0.386 4.730 4.340 0.005 0.000 0.289 131 L C 0.396 177.271 176.870 0.008 0.000 1.057 131 L CA -0.705 53.983 54.840 -0.254 0.000 0.811 131 L CB 0.919 42.498 42.059 -0.800 0.000 1.184 131 L HN 0.772 nan 8.230 nan 0.000 0.429 132 D N 1.940 122.464 120.400 0.207 0.000 2.376 132 D HA -0.035 4.608 4.640 0.005 0.000 0.268 132 D C 0.629 177.049 176.300 0.200 0.000 1.252 132 D CA -0.410 53.687 54.000 0.160 0.000 1.041 132 D CB 0.648 41.519 40.800 0.117 0.000 1.109 132 D HN 0.289 nan 8.370 nan 0.000 0.552 133 E N -1.301 118.966 120.200 0.111 0.000 2.512 133 E HA -0.036 4.317 4.350 0.005 0.000 0.195 133 E C 1.242 177.871 176.600 0.049 0.000 1.083 133 E CA 0.290 56.744 56.400 0.091 0.000 0.873 133 E CB -0.385 29.347 29.700 0.053 0.000 0.897 133 E HN 0.635 nan 8.360 nan 0.000 0.514 134 T N -3.158 111.396 114.554 0.000 0.000 3.067 134 T HA -0.056 4.297 4.350 0.005 0.000 0.261 134 T C 0.606 175.162 174.700 -0.240 0.000 1.110 134 T CA -0.094 61.902 62.100 -0.173 0.000 1.113 134 T CB -0.217 68.459 68.868 -0.320 0.000 0.917 134 T HN 0.030 nan 8.240 nan 0.000 0.499 135 W N 2.042 123.322 121.300 -0.033 0.000 2.365 135 W HA 0.656 5.322 4.660 0.009 0.000 0.316 135 W C 0.091 176.613 176.519 0.004 0.000 1.164 135 W CA -1.259 56.074 57.345 -0.020 0.000 1.204 135 W CB 0.769 30.210 29.460 -0.031 0.000 1.213 135 W HN -0.183 nan 8.180 nan 0.000 0.539 136 R N 1.944 122.529 120.500 0.142 0.000 2.445 136 R HA 0.746 5.089 4.340 0.005 0.000 0.308 136 R C 0.194 176.530 176.300 0.060 0.000 0.961 136 R CA -0.509 55.580 56.100 -0.017 0.000 0.862 136 R CB 1.443 31.552 30.300 -0.319 0.000 1.144 136 R HN 0.609 nan 8.270 nan 0.000 0.447 137 G N 0.999 109.843 108.800 0.074 0.000 2.605 137 G HA2 0.606 4.569 3.960 0.005 0.000 0.296 137 G HA3 0.606 4.569 3.960 0.005 0.000 0.296 137 G C -1.293 173.536 174.900 -0.117 0.000 1.304 137 G CA -0.626 44.368 45.100 -0.175 0.000 0.941 137 G HN 0.434 nan 8.290 nan 0.000 0.475 138 E N 0.054 120.143 120.200 -0.185 0.000 2.224 138 E HA 0.482 4.835 4.350 0.005 0.000 0.265 138 E C -0.812 175.626 176.600 -0.271 0.000 0.878 138 E CA -0.557 55.754 56.400 -0.150 0.000 0.759 138 E CB 2.079 31.725 29.700 -0.090 0.000 1.164 138 E HN 0.319 nan 8.360 nan 0.000 0.414 139 T N 1.853 116.209 114.554 -0.331 0.000 2.767 139 T HA 0.545 4.898 4.350 0.005 0.000 0.288 139 T C 0.542 174.934 174.700 -0.513 0.000 0.963 139 T CA -0.798 60.924 62.100 -0.630 0.000 1.019 139 T CB 1.235 69.724 68.868 -0.632 0.000 0.923 139 T HN 0.540 nan 8.240 nan 0.000 0.468 140 G N 1.805 110.258 108.800 -0.577 0.000 2.588 140 G HA2 0.418 4.381 3.960 0.005 0.000 0.281 140 G HA3 0.418 4.381 3.960 0.005 0.000 0.281 140 G C -0.290 174.331 174.900 -0.466 0.000 1.236 140 G CA -0.616 44.230 45.100 -0.423 0.000 0.969 140 G HN 0.537 nan 8.290 nan 0.000 0.504 141 E N -0.610 119.391 120.200 -0.332 0.000 2.331 141 E HA 0.108 4.461 4.350 0.005 0.000 0.272 141 E C -0.486 175.936 176.600 -0.297 0.000 1.036 141 E CA -0.246 55.992 56.400 -0.270 0.000 0.864 141 E CB 1.115 30.725 29.700 -0.149 0.000 1.035 141 E HN 0.420 nan 8.360 nan 0.000 0.408 142 W N 2.229 123.352 121.300 -0.295 0.000 2.170 142 W HA 0.042 4.706 4.660 0.007 0.000 0.342 142 W C 1.017 177.281 176.519 -0.424 0.000 1.294 142 W CA 0.244 57.362 57.345 -0.378 0.000 1.246 142 W CB 0.526 29.787 29.460 -0.330 0.000 1.156 142 W HN 0.176 nan 8.180 nan 0.000 0.572 143 R N 1.775 122.078 120.500 -0.329 0.000 2.808 143 R HA 0.520 4.864 4.340 0.005 0.000 0.272 143 R C -1.647 174.428 176.300 -0.374 0.000 0.995 143 R CA -1.293 54.582 56.100 -0.375 0.000 0.917 143 R CB 1.700 31.675 30.300 -0.541 0.000 1.217 143 R HN 0.280 nan 8.270 nan 0.000 0.471 144 F N 0.752 120.663 119.950 -0.066 0.000 2.415 144 F HA 0.262 4.792 4.527 0.006 0.000 0.348 144 F C 0.942 176.858 175.800 0.193 0.000 1.119 144 F CA -0.119 57.913 58.000 0.054 0.000 1.069 144 F CB 1.990 41.004 39.000 0.024 0.000 1.124 144 F HN 0.401 nan 8.300 nan 0.000 0.472 145 S N 3.926 119.937 115.700 0.518 0.000 2.603 145 S HA 0.171 4.644 4.470 0.005 0.000 0.268 145 S C 1.487 176.246 174.600 0.266 0.000 1.317 145 S CA -0.832 57.610 58.200 0.404 0.000 1.012 145 S CB 0.813 64.181 63.200 0.280 0.000 0.926 145 S HN 0.809 nan 8.310 nan 0.000 0.539 146 R N 1.330 121.933 120.500 0.173 0.000 2.316 146 R HA -0.007 4.336 4.340 0.005 0.000 0.202 146 R C 1.494 177.855 176.300 0.102 0.000 1.029 146 R CA 1.394 57.563 56.100 0.115 0.000 1.018 146 R CB -0.893 29.455 30.300 0.080 0.000 0.888 146 R HN 0.646 nan 8.270 nan 0.000 0.471 147 S N -0.590 115.183 115.700 0.121 0.000 2.561 147 S HA 0.157 4.630 4.470 0.005 0.000 0.225 147 S C 1.473 176.148 174.600 0.126 0.000 0.977 147 S CA 0.354 58.619 58.200 0.109 0.000 0.926 147 S CB 0.171 63.440 63.200 0.114 0.000 0.769 147 S HN 0.630 nan 8.310 nan 0.000 0.533 148 G N 0.578 109.482 108.800 0.173 0.000 2.195 148 G HA2 -0.205 3.758 3.960 0.005 0.000 0.246 148 G HA3 -0.205 3.758 3.960 0.005 0.000 0.246 148 G C -0.069 175.028 174.900 0.329 0.000 0.984 148 G CA 0.096 45.319 45.100 0.206 0.000 0.633 148 G HN 0.518 nan 8.290 nan 0.000 0.525 149 L N 0.791 122.168 121.223 0.256 0.000 2.326 149 L HA 0.530 4.874 4.340 0.005 0.000 0.278 149 L C 1.171 178.137 176.870 0.160 0.000 1.092 149 L CA -0.789 54.157 54.840 0.177 0.000 0.810 149 L CB 1.074 43.195 42.059 0.104 0.000 1.153 149 L HN 0.175 nan 8.230 nan 0.000 0.439 150 R N 2.152 122.589 120.500 -0.105 0.000 2.410 150 R HA 0.435 4.778 4.340 0.005 0.000 0.288 150 R C -1.349 175.024 176.300 0.120 0.000 1.051 150 R CA -0.245 55.638 56.100 -0.361 0.000 1.021 150 R CB 0.920 30.715 30.300 -0.842 0.000 1.032 150 R HN 0.543 nan 8.270 nan 0.000 0.481 151 Y N -0.029 120.377 120.300 0.177 0.000 2.638 151 Y HA 0.581 5.134 4.550 0.005 0.000 0.335 151 Y C -1.498 174.453 175.900 0.084 0.000 1.155 151 Y CA -1.467 56.772 58.100 0.233 0.000 1.046 151 Y CB 1.152 39.629 38.460 0.029 0.000 1.303 151 Y HN 0.643 nan 8.280 nan 0.000 0.460 152 R N 2.073 122.448 120.500 -0.209 0.000 2.707 152 R HA 0.778 5.122 4.340 0.005 0.000 0.272 152 R C -2.195 173.905 176.300 -0.333 0.000 1.011 152 R CA -1.059 54.718 56.100 -0.539 0.000 0.893 152 R CB 1.970 31.574 30.300 -1.159 0.000 1.233 152 R HN 0.788 nan 8.270 nan 0.000 0.464 153 L N 1.805 122.804 121.223 -0.374 0.000 2.322 153 L HA 0.560 4.903 4.340 0.005 0.000 0.279 153 L C -0.987 175.672 176.870 -0.352 0.000 1.036 153 L CA -1.063 53.613 54.840 -0.274 0.000 0.807 153 L CB 1.084 42.949 42.059 -0.322 0.000 1.226 153 L HN 0.566 nan 8.230 nan 0.000 0.433 154 Y N 0.123 120.266 120.300 -0.262 0.000 2.485 154 Y HA 0.440 4.993 4.550 0.005 0.000 0.345 154 Y C -0.027 175.716 175.900 -0.261 0.000 0.998 154 Y CA -0.543 57.364 58.100 -0.322 0.000 1.059 154 Y CB 2.527 40.798 38.460 -0.316 0.000 1.234 154 Y HN 0.416 nan 8.280 nan 0.000 0.461 155 S N 2.403 118.012 115.700 -0.151 0.000 2.707 155 S HA 0.550 5.023 4.470 0.005 0.000 0.303 155 S C -1.647 172.924 174.600 -0.048 0.000 1.132 155 S CA -0.718 57.470 58.200 -0.020 0.000 1.046 155 S CB 0.288 63.504 63.200 0.025 0.000 1.004 155 S HN 0.458 nan 8.310 nan 0.000 0.483 156 Y N 3.155 123.562 120.300 0.177 0.000 2.509 156 Y HA 0.634 5.186 4.550 0.004 0.000 0.341 156 Y C 0.686 176.882 175.900 0.493 0.000 1.038 156 Y CA -0.818 57.437 58.100 0.259 0.000 1.089 156 Y CB 1.436 39.905 38.460 0.015 0.000 1.241 156 Y HN 0.708 nan 8.280 nan 0.000 0.468 157 H N 0.159 119.602 119.070 0.622 0.000 3.017 157 H HA 0.800 5.357 4.556 0.002 0.000 0.346 157 H C -1.455 174.035 175.328 0.270 0.000 1.286 157 H CA -1.434 54.888 56.048 0.457 0.000 1.120 157 H CB 2.406 32.309 29.762 0.235 0.000 1.860 157 H HN 0.847 nan 8.280 nan 0.000 0.542 158 R N 0.699 121.197 120.500 -0.003 0.000 2.690 158 R HA 0.604 4.947 4.340 0.005 0.000 0.269 158 R C -1.629 174.581 176.300 -0.149 0.000 1.037 158 R CA -0.785 55.159 56.100 -0.260 0.000 0.877 158 R CB 1.234 31.095 30.300 -0.733 0.000 1.255 158 R HN 0.537 nan 8.270 nan 0.000 0.467 159 S N 0.000 115.621 115.700 -0.132 0.000 2.498 159 S HA 0.000 4.473 4.470 0.005 0.000 0.327 159 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 159 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 159 S HN 0.000 nan 8.310 nan 0.000 0.517