REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1b09_1_C DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.007 176.000 0.012 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.014 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 T N 0.259 114.831 114.554 0.032 0.000 2.841 2 T HA 0.419 4.769 4.350 0.000 0.000 0.283 2 T C -0.896 173.783 174.700 -0.035 0.000 1.000 2 T CA -0.763 61.350 62.100 0.022 0.000 0.977 2 T CB 1.534 70.459 68.868 0.095 0.000 0.979 2 T HN 0.417 nan 8.240 nan 0.000 0.446 3 D N 3.203 123.582 120.400 -0.035 0.000 2.359 3 D HA 0.094 4.734 4.640 0.000 0.000 0.250 3 D C 0.547 176.773 176.300 -0.124 0.000 1.264 3 D CA -0.350 53.618 54.000 -0.053 0.000 0.911 3 D CB 0.412 41.209 40.800 -0.004 0.000 1.056 3 D HN 0.231 nan 8.370 nan 0.000 0.499 4 M N 2.110 121.520 119.600 -0.317 0.000 2.729 4 M HA 0.068 4.548 4.480 0.000 0.000 0.229 4 M C 0.407 176.687 176.300 -0.034 0.000 1.280 4 M CA -0.061 54.959 55.300 -0.465 0.000 1.012 4 M CB -1.106 30.645 32.600 -1.415 0.000 1.603 4 M HN 0.152 nan 8.290 nan 0.000 0.452 5 S N 1.137 116.890 115.700 0.087 0.000 2.516 5 S HA 0.224 4.694 4.470 0.000 0.000 0.282 5 S C 1.062 175.752 174.600 0.149 0.000 1.286 5 S CA 0.022 58.354 58.200 0.220 0.000 1.066 5 S CB 0.406 63.689 63.200 0.139 0.000 0.884 5 S HN 0.507 nan 8.310 nan 0.000 0.491 6 R N 0.576 121.185 120.500 0.181 0.000 3.989 6 R HA -0.148 4.192 4.340 0.000 0.000 0.377 6 R C -0.332 175.961 176.300 -0.011 0.000 1.158 6 R CA 1.195 57.324 56.100 0.048 0.000 1.035 6 R CB -1.630 28.672 30.300 0.004 0.000 1.557 6 R HN 0.577 nan 8.270 nan 0.000 0.551 7 K N -0.393 120.051 120.400 0.073 0.000 2.313 7 K HA 0.847 5.167 4.320 0.000 0.000 0.235 7 K C -0.537 176.086 176.600 0.038 0.000 1.035 7 K CA -0.096 56.175 56.287 -0.026 0.000 0.868 7 K CB 2.071 34.519 32.500 -0.087 0.000 1.232 7 K HN 0.159 nan 8.250 nan 0.000 0.459 8 A N 0.549 123.315 122.820 -0.090 0.000 2.606 8 A HA 0.636 4.956 4.320 0.000 0.000 0.293 8 A C -1.848 175.683 177.584 -0.089 0.000 1.082 8 A CA -0.720 51.314 52.037 -0.004 0.000 0.685 8 A CB 0.611 19.581 19.000 -0.052 0.000 1.284 8 A HN 0.436 nan 8.150 nan 0.000 0.408 9 F N 0.813 120.894 119.950 0.218 0.000 2.411 9 F HA 0.491 5.018 4.527 0.000 0.000 0.355 9 F C 0.540 176.297 175.800 -0.072 0.000 1.117 9 F CA -0.574 57.424 58.000 -0.003 0.000 1.139 9 F CB 1.849 40.850 39.000 0.002 0.000 1.120 9 F HN 0.372 nan 8.300 nan 0.000 0.493 10 V N 6.070 126.006 119.914 0.037 0.000 2.357 10 V HA 0.490 4.610 4.120 0.000 0.000 0.284 10 V C -1.089 174.947 176.094 -0.098 0.000 1.018 10 V CA -0.645 61.688 62.300 0.055 0.000 0.841 10 V CB 0.444 32.346 31.823 0.132 0.000 0.991 10 V HN 0.497 nan 8.190 nan 0.000 0.437 11 F N 8.605 128.668 119.950 0.189 0.000 2.334 11 F HA 0.492 5.019 4.527 0.000 0.000 0.365 11 F C -1.494 174.378 175.800 0.120 0.000 1.124 11 F CA -2.114 55.965 58.000 0.132 0.000 1.166 11 F CB 1.211 40.260 39.000 0.081 0.000 1.355 11 F HN 0.423 nan 8.300 nan 0.000 0.532 12 P HA -0.068 nan 4.420 nan 0.000 0.222 12 P C -0.438 176.953 177.300 0.152 0.000 1.153 12 P CA 1.050 64.270 63.100 0.199 0.000 0.798 12 P CB 0.250 32.081 31.700 0.217 0.000 0.796 13 K N -1.473 119.026 120.400 0.165 0.000 2.495 13 K HA 0.416 4.736 4.320 0.000 0.000 0.268 13 K C -0.826 175.837 176.600 0.105 0.000 1.008 13 K CA -0.976 55.379 56.287 0.114 0.000 0.882 13 K CB 1.378 33.938 32.500 0.100 0.000 1.443 13 K HN -0.298 nan 8.250 nan 0.000 0.447 14 E N 1.205 121.448 120.200 0.072 0.000 2.376 14 E HA 0.092 4.442 4.350 0.000 0.000 0.266 14 E C -0.866 175.775 176.600 0.068 0.000 1.009 14 E CA 0.129 56.564 56.400 0.059 0.000 0.902 14 E CB 0.680 30.408 29.700 0.046 0.000 0.972 14 E HN 0.628 nan 8.360 nan 0.000 0.439 15 S N 2.553 118.293 115.700 0.066 0.000 2.671 15 S HA 0.292 4.762 4.470 0.000 0.000 0.277 15 S C -0.195 174.452 174.600 0.080 0.000 1.165 15 S CA -0.922 57.325 58.200 0.078 0.000 0.822 15 S CB 1.448 64.707 63.200 0.099 0.000 1.150 15 S HN 0.449 nan 8.310 nan 0.000 0.479 16 D N 0.282 120.745 120.400 0.105 0.000 2.379 16 D HA 0.207 4.847 4.640 0.000 0.000 0.208 16 D C 1.247 177.691 176.300 0.240 0.000 1.065 16 D CA 1.222 55.310 54.000 0.147 0.000 0.848 16 D CB 0.491 41.361 40.800 0.117 0.000 0.949 16 D HN 0.768 nan 8.370 nan 0.000 0.509 17 T N -4.319 110.357 114.554 0.203 0.000 3.046 17 T HA 0.210 4.560 4.350 0.000 0.000 0.270 17 T C 0.584 175.476 174.700 0.320 0.000 0.920 17 T CA -0.320 61.943 62.100 0.271 0.000 0.874 17 T CB 0.379 69.355 68.868 0.180 0.000 1.214 17 T HN -0.224 nan 8.240 nan 0.000 0.536 18 S N 2.372 118.211 115.700 0.231 0.000 2.457 18 S HA 0.740 5.210 4.470 0.000 0.000 0.289 18 S C -1.090 173.692 174.600 0.304 0.000 1.163 18 S CA -0.720 57.621 58.200 0.234 0.000 1.078 18 S CB 0.333 63.651 63.200 0.196 0.000 0.987 18 S HN 0.645 nan 8.310 nan 0.000 0.482 19 Y N -0.486 119.835 120.300 0.035 0.000 2.677 19 Y HA 0.721 5.271 4.550 0.000 0.000 0.334 19 Y C -1.750 174.153 175.900 0.006 0.000 1.196 19 Y CA -1.419 56.674 58.100 -0.012 0.000 1.059 19 Y CB 0.360 38.634 38.460 -0.310 0.000 1.315 19 Y HN 0.280 nan 8.280 nan 0.000 0.455 20 V N 1.658 121.569 119.914 -0.005 0.000 2.581 20 V HA 0.639 4.759 4.120 0.000 0.000 0.303 20 V C -0.492 175.607 176.094 0.008 0.000 1.041 20 V CA -0.690 61.500 62.300 -0.183 0.000 0.907 20 V CB 1.671 33.290 31.823 -0.340 0.000 0.994 20 V HN 0.808 nan 8.190 nan 0.000 0.442 21 S N 4.100 119.795 115.700 -0.009 0.000 2.474 21 S HA 0.623 5.093 4.470 0.000 0.000 0.321 21 S C -0.827 173.838 174.600 0.108 0.000 1.080 21 S CA -0.496 57.760 58.200 0.093 0.000 1.106 21 S CB 0.402 63.669 63.200 0.110 0.000 0.984 21 S HN 0.450 nan 8.310 nan 0.000 0.464 22 L N 5.688 126.982 121.223 0.118 0.000 2.290 22 L HA 0.440 4.780 4.340 0.000 0.000 0.284 22 L C 0.255 177.195 176.870 0.116 0.000 1.078 22 L CA 0.202 55.139 54.840 0.160 0.000 0.815 22 L CB 1.026 43.211 42.059 0.210 0.000 1.162 22 L HN 0.542 nan 8.230 nan 0.000 0.435 23 K N 4.130 124.600 120.400 0.117 0.000 2.266 23 K HA 0.603 4.923 4.320 0.000 0.000 0.274 23 K C -0.463 176.195 176.600 0.097 0.000 1.090 23 K CA -0.324 56.014 56.287 0.085 0.000 0.925 23 K CB 1.184 33.720 32.500 0.061 0.000 1.225 23 K HN 0.611 nan 8.250 nan 0.000 0.458 24 A N 4.335 127.217 122.820 0.105 0.000 2.292 24 A HA 0.422 4.742 4.320 0.000 0.000 0.319 24 A C -2.058 175.590 177.584 0.106 0.000 1.206 24 A CA -1.459 50.649 52.037 0.119 0.000 0.835 24 A CB 0.296 19.396 19.000 0.165 0.000 1.164 24 A HN 0.420 nan 8.150 nan 0.000 0.505 25 P HA 0.224 nan 4.420 nan 0.000 0.231 25 P C -0.899 176.459 177.300 0.097 0.000 1.811 25 P CA -0.148 63.004 63.100 0.086 0.000 1.051 25 P CB -0.127 31.617 31.700 0.075 0.000 1.951 26 L N 2.545 123.834 121.223 0.109 0.000 2.312 26 L HA 0.309 4.649 4.340 0.000 0.000 0.281 26 L C 1.578 178.510 176.870 0.102 0.000 1.070 26 L CA 0.456 55.368 54.840 0.120 0.000 0.805 26 L CB 1.181 43.333 42.059 0.155 0.000 1.174 26 L HN 0.228 nan 8.230 nan 0.000 0.434 27 T N -0.447 114.166 114.554 0.099 0.000 3.174 27 T HA 0.276 4.626 4.350 0.000 0.000 0.252 27 T C 0.770 175.520 174.700 0.083 0.000 0.984 27 T CA -0.300 61.849 62.100 0.083 0.000 1.113 27 T CB 0.297 69.210 68.868 0.075 0.000 1.088 27 T HN 0.206 nan 8.240 nan 0.000 0.442 28 K N 2.648 123.104 120.400 0.093 0.000 2.098 28 K HA 0.475 4.795 4.320 0.000 0.000 0.257 28 K C -2.602 174.063 176.600 0.108 0.000 0.999 28 K CA -2.409 53.934 56.287 0.092 0.000 0.924 28 K CB 0.643 33.200 32.500 0.095 0.000 1.028 28 K HN 0.214 nan 8.250 nan 0.000 0.466 29 P HA 0.020 nan 4.420 nan 0.000 0.268 29 P C -0.412 176.977 177.300 0.148 0.000 1.208 29 P CA -0.391 62.776 63.100 0.111 0.000 0.777 29 P CB 0.361 32.108 31.700 0.078 0.000 0.875 30 L N 2.975 124.311 121.223 0.187 0.000 2.290 30 L HA 0.170 4.510 4.340 0.000 0.000 0.284 30 L C 1.465 178.539 176.870 0.341 0.000 1.078 30 L CA 0.598 55.600 54.840 0.269 0.000 0.815 30 L CB 0.424 42.662 42.059 0.298 0.000 1.162 30 L HN 0.322 nan 8.230 nan 0.000 0.435 31 K N 2.074 122.645 120.400 0.285 0.000 2.354 31 K HA 0.572 4.892 4.320 0.000 0.000 0.194 31 K C -0.108 176.556 176.600 0.107 0.000 1.038 31 K CA 0.306 56.722 56.287 0.214 0.000 1.052 31 K CB 0.691 33.252 32.500 0.102 0.000 0.861 31 K HN 0.599 nan 8.250 nan 0.000 0.535 32 A N 0.793 123.764 122.820 0.253 0.000 2.594 32 A HA 0.660 4.980 4.320 0.000 0.000 0.296 32 A C -1.610 176.206 177.584 0.387 0.000 1.061 32 A CA -0.967 51.175 52.037 0.175 0.000 0.689 32 A CB 0.727 19.721 19.000 -0.010 0.000 1.280 32 A HN 0.168 nan 8.150 nan 0.000 0.406 33 F N -1.260 118.847 119.950 0.263 0.000 2.685 33 F HA 0.926 5.453 4.527 0.000 0.000 0.315 33 F C -0.543 175.330 175.800 0.122 0.000 1.126 33 F CA -0.812 57.295 58.000 0.179 0.000 0.950 33 F CB 1.663 40.775 39.000 0.187 0.000 1.360 33 F HN 0.412 nan 8.300 nan 0.000 0.469 34 T N 1.872 116.602 114.554 0.293 0.000 3.011 34 T HA 0.553 4.903 4.350 0.000 0.000 0.303 34 T C -1.732 173.126 174.700 0.264 0.000 0.997 34 T CA -0.626 61.577 62.100 0.171 0.000 1.007 34 T CB 1.522 70.379 68.868 -0.018 0.000 1.017 34 T HN 0.825 nan 8.240 nan 0.000 0.443 35 V N 3.234 123.231 119.914 0.138 0.000 2.680 35 V HA 0.817 4.937 4.120 0.000 0.000 0.309 35 V C -1.057 174.924 176.094 -0.189 0.000 1.052 35 V CA -0.296 61.958 62.300 -0.077 0.000 0.908 35 V CB 1.112 32.771 31.823 -0.273 0.000 1.001 35 V HN 1.122 nan 8.190 nan 0.000 0.431 36 c N 6.615 125.070 118.600 -0.243 0.000 2.888 36 c HA 0.929 5.499 4.570 0.000 0.000 0.308 36 c C -0.957 172.885 174.090 -0.415 0.000 1.213 36 c CA -0.910 55.209 56.329 -0.350 0.000 1.461 36 c CB 0.917 43.291 42.510 -0.228 0.000 1.934 36 c HN 1.040 nan 8.230 nan 0.000 0.474 37 L N -0.208 120.695 121.223 -0.533 0.000 2.710 37 L HA 0.615 4.955 4.340 0.000 0.000 0.260 37 L C -0.982 175.616 176.870 -0.454 0.000 0.993 37 L CA -0.643 53.947 54.840 -0.415 0.000 0.877 37 L CB 0.599 42.530 42.059 -0.212 0.000 1.461 37 L HN 0.727 nan 8.230 nan 0.000 0.413 38 H N 0.648 119.502 119.070 -0.360 0.000 2.472 38 H HA 0.854 5.410 4.556 0.000 0.000 0.335 38 H C -1.298 173.810 175.328 -0.366 0.000 1.136 38 H CA 0.109 55.806 56.048 -0.585 0.000 1.264 38 H CB 1.604 30.642 29.762 -1.207 0.000 1.486 38 H HN 0.728 nan 8.280 nan 0.000 0.517 39 F N 1.974 121.744 119.950 -0.300 0.000 2.672 39 F HA 0.347 4.874 4.527 0.000 0.000 0.311 39 F C -2.578 173.270 175.800 0.081 0.000 1.113 39 F CA -1.133 56.830 58.000 -0.062 0.000 0.996 39 F CB 0.925 39.961 39.000 0.060 0.000 1.286 39 F HN 0.408 nan 8.300 nan 0.000 0.441 40 Y N 2.851 123.235 120.300 0.140 0.000 2.327 40 Y HA 0.698 5.248 4.550 0.000 0.000 0.325 40 Y C -1.111 174.867 175.900 0.130 0.000 0.999 40 Y CA -0.900 57.242 58.100 0.070 0.000 1.195 40 Y CB 1.500 40.077 38.460 0.195 0.000 1.132 40 Y HN 1.064 nan 8.280 nan 0.000 0.455 41 T N 3.772 118.258 114.554 -0.113 0.000 2.883 41 T HA 0.365 4.715 4.350 0.000 0.000 0.301 41 T C -0.277 174.232 174.700 -0.318 0.000 1.158 41 T CA -0.487 61.425 62.100 -0.313 0.000 1.007 41 T CB 1.523 70.196 68.868 -0.325 0.000 1.186 41 T HN 0.704 nan 8.240 nan 0.000 0.499 42 E N 1.786 121.811 120.200 -0.292 0.000 2.499 42 E HA 0.179 4.529 4.350 0.000 0.000 0.199 42 E C 0.941 177.466 176.600 -0.124 0.000 1.016 42 E CA -0.152 56.141 56.400 -0.179 0.000 0.933 42 E CB 0.296 29.907 29.700 -0.149 0.000 1.050 42 E HN 0.250 nan 8.360 nan 0.000 0.462 43 L N 0.329 121.440 121.223 -0.187 0.000 2.376 43 L HA -0.038 4.302 4.340 0.000 0.000 0.219 43 L C 1.813 178.731 176.870 0.079 0.000 1.133 43 L CA 1.353 56.136 54.840 -0.094 0.000 0.816 43 L CB -0.257 41.649 42.059 -0.256 0.000 0.933 43 L HN 0.029 nan 8.230 nan 0.000 0.449 44 S N -1.984 113.735 115.700 0.032 0.000 2.500 44 S HA -0.115 4.355 4.470 0.000 0.000 0.239 44 S C 1.945 176.737 174.600 0.320 0.000 0.989 44 S CA 1.116 59.387 58.200 0.119 0.000 0.951 44 S CB -0.124 62.871 63.200 -0.341 0.000 0.759 44 S HN 0.368 nan 8.310 nan 0.000 0.523 45 S N 0.056 115.862 115.700 0.176 0.000 2.539 45 S HA 0.105 4.575 4.470 0.000 0.000 0.221 45 S C 1.823 176.503 174.600 0.134 0.000 0.987 45 S CA 0.512 58.809 58.200 0.162 0.000 0.929 45 S CB 0.248 63.506 63.200 0.098 0.000 0.832 45 S HN 0.783 nan 8.310 nan 0.000 0.492 46 T N 0.131 114.767 114.554 0.138 0.000 3.019 46 T HA 0.336 4.686 4.350 0.000 0.000 0.247 46 T C 0.582 175.354 174.700 0.120 0.000 0.992 46 T CA -0.295 61.868 62.100 0.104 0.000 1.036 46 T CB 0.306 69.218 68.868 0.074 0.000 1.063 46 T HN 0.476 nan 8.240 nan 0.000 0.476 47 R N -0.653 119.950 120.500 0.172 0.000 2.902 47 R HA 0.721 5.061 4.340 0.000 0.000 0.264 47 R C -0.031 176.419 176.300 0.250 0.000 1.059 47 R CA -0.889 55.313 56.100 0.169 0.000 0.935 47 R CB 0.187 30.567 30.300 0.134 0.000 1.325 47 R HN 0.132 nan 8.270 nan 0.000 0.438 48 G N -0.675 108.211 108.800 0.143 0.000 2.502 48 G HA2 0.617 4.577 3.960 0.000 0.000 0.305 48 G HA3 0.617 4.577 3.960 0.000 0.000 0.305 48 G C -1.362 173.544 174.900 0.009 0.000 1.190 48 G CA -0.610 44.465 45.100 -0.041 0.000 0.933 48 G HN 0.664 nan 8.290 nan 0.000 0.503 49 Y N -2.003 117.995 120.300 -0.503 0.000 2.641 49 Y HA 0.663 5.213 4.550 0.000 0.000 0.333 49 Y C -0.256 175.292 175.900 -0.588 0.000 1.174 49 Y CA -1.503 56.373 58.100 -0.373 0.000 1.057 49 Y CB 0.969 39.334 38.460 -0.159 0.000 1.322 49 Y HN 0.683 nan 8.280 nan 0.000 0.457 50 S N 1.497 117.263 115.700 0.110 0.000 2.513 50 S HA 0.475 4.945 4.470 0.000 0.000 0.276 50 S C 0.115 174.809 174.600 0.157 0.000 1.254 50 S CA -0.458 57.908 58.200 0.277 0.000 1.053 50 S CB 0.222 63.632 63.200 0.350 0.000 0.958 50 S HN 0.725 nan 8.310 nan 0.000 0.491 51 I N 2.709 123.358 120.570 0.132 0.000 2.556 51 I HA 0.320 4.490 4.170 0.000 0.000 0.251 51 I C 0.101 176.346 176.117 0.214 0.000 1.105 51 I CA 0.331 61.669 61.300 0.062 0.000 1.436 51 I CB 0.118 38.057 38.000 -0.101 0.000 1.139 51 I HN 0.599 nan 8.210 nan 0.000 0.438 52 F N 0.717 120.721 119.950 0.091 0.000 2.536 52 F HA 0.546 5.073 4.527 0.000 0.000 0.322 52 F C -0.390 175.481 175.800 0.117 0.000 1.144 52 F CA -0.748 57.316 58.000 0.106 0.000 0.924 52 F CB 1.694 40.768 39.000 0.123 0.000 1.181 52 F HN -0.350 nan 8.300 nan 0.000 0.438 53 S N 5.712 121.171 115.700 -0.402 0.000 2.519 53 S HA 0.514 4.984 4.470 0.000 0.000 0.309 53 S C -1.912 172.429 174.600 -0.431 0.000 1.100 53 S CA -0.328 57.694 58.200 -0.296 0.000 1.059 53 S CB 0.619 63.722 63.200 -0.162 0.000 1.008 53 S HN 0.586 nan 8.310 nan 0.000 0.478 54 Y N 3.814 123.877 120.300 -0.396 0.000 2.332 54 Y HA 0.663 5.213 4.550 0.000 0.000 0.326 54 Y C -0.389 175.395 175.900 -0.193 0.000 0.978 54 Y CA -0.371 57.535 58.100 -0.323 0.000 1.205 54 Y CB 0.851 39.161 38.460 -0.251 0.000 1.131 54 Y HN 0.800 nan 8.280 nan 0.000 0.462 55 A N 3.659 126.200 122.820 -0.466 0.000 2.386 55 A HA 0.926 5.246 4.320 0.000 0.000 0.308 55 A C -0.901 176.524 177.584 -0.265 0.000 1.128 55 A CA -0.690 51.185 52.037 -0.271 0.000 0.789 55 A CB 1.909 20.773 19.000 -0.227 0.000 1.325 55 A HN 0.580 nan 8.150 nan 0.000 0.437 56 T N 0.061 114.640 114.554 0.042 0.000 2.900 56 T HA 0.307 4.657 4.350 0.000 0.000 0.303 56 T C 0.588 175.469 174.700 0.302 0.000 1.142 56 T CA -0.675 61.570 62.100 0.241 0.000 1.007 56 T CB 1.566 70.511 68.868 0.129 0.000 1.156 56 T HN 0.580 nan 8.240 nan 0.000 0.490 57 K N 1.138 121.633 120.400 0.157 0.000 2.281 57 K HA -0.101 4.219 4.320 0.000 0.000 0.203 57 K C 1.893 178.490 176.600 -0.005 0.000 1.046 57 K CA 1.085 57.337 56.287 -0.059 0.000 0.938 57 K CB 0.148 32.464 32.500 -0.306 0.000 0.737 57 K HN 0.381 nan 8.250 nan 0.000 0.458 58 R N 0.661 121.177 120.500 0.025 0.000 2.189 58 R HA -0.021 4.319 4.340 0.000 0.000 0.203 58 R C 0.228 176.550 176.300 0.037 0.000 1.012 58 R CA 0.382 56.497 56.100 0.024 0.000 1.015 58 R CB 0.472 30.791 30.300 0.033 0.000 0.938 58 R HN -0.050 nan 8.270 nan 0.000 0.472 59 Q N 0.340 120.174 119.800 0.057 0.000 2.271 59 Q HA 0.077 4.417 4.340 0.000 0.000 0.268 59 Q C -0.913 175.102 176.000 0.023 0.000 1.021 59 Q CA -0.512 55.313 55.803 0.037 0.000 0.802 59 Q CB 1.946 30.721 28.738 0.062 0.000 1.282 59 Q HN 0.209 nan 8.270 nan 0.000 0.431 60 D N 1.987 122.380 120.400 -0.011 0.000 2.333 60 D HA -0.009 4.631 4.640 0.000 0.000 0.208 60 D C -0.485 175.778 176.300 -0.062 0.000 0.984 60 D CA 0.312 54.290 54.000 -0.035 0.000 0.873 60 D CB 0.351 41.125 40.800 -0.043 0.000 0.935 60 D HN 0.377 nan 8.370 nan 0.000 0.521 61 N N 1.189 119.848 118.700 -0.069 0.000 2.908 61 N HA 0.064 4.804 4.740 0.000 0.000 0.316 61 N C 0.673 176.132 175.510 -0.084 0.000 1.619 61 N CA -0.147 52.847 53.050 -0.093 0.000 1.045 61 N CB 1.347 39.752 38.487 -0.136 0.000 1.357 61 N HN 0.132 nan 8.380 nan 0.000 0.501 62 E N 0.979 121.178 120.200 -0.002 0.000 2.017 62 E HA -0.035 4.315 4.350 0.000 0.000 0.193 62 E C 0.343 176.923 176.600 -0.033 0.000 0.997 62 E CA 1.121 57.557 56.400 0.060 0.000 0.804 62 E CB 0.207 30.056 29.700 0.248 0.000 0.757 62 E HN 0.588 nan 8.360 nan 0.000 0.448 63 I N -0.955 119.627 120.570 0.021 0.000 2.533 63 I HA 0.522 4.692 4.170 0.000 0.000 0.290 63 I C -1.851 174.277 176.117 0.018 0.000 1.056 63 I CA -1.203 60.035 61.300 -0.102 0.000 1.057 63 I CB 2.101 39.972 38.000 -0.215 0.000 1.240 63 I HN 0.011 nan 8.210 nan 0.000 0.423 64 L N 7.713 128.913 121.223 -0.037 0.000 2.476 64 L HA 0.677 5.017 4.340 0.000 0.000 0.269 64 L C -1.772 175.229 176.870 0.218 0.000 0.965 64 L CA -0.224 54.665 54.840 0.082 0.000 0.845 64 L CB 1.727 43.768 42.059 -0.029 0.000 1.259 64 L HN 0.651 nan 8.230 nan 0.000 0.403 65 I N 5.044 125.860 120.570 0.410 0.000 2.339 65 I HA 0.427 4.597 4.170 0.000 0.000 0.290 65 I C -1.190 175.194 176.117 0.446 0.000 0.994 65 I CA -0.380 61.222 61.300 0.503 0.000 1.191 65 I CB 1.346 39.657 38.000 0.519 0.000 1.343 65 I HN 0.538 nan 8.210 nan 0.000 0.458 66 F N 6.934 127.021 119.950 0.227 0.000 2.557 66 F HA 0.359 4.886 4.527 0.000 0.000 0.316 66 F C -0.960 174.886 175.800 0.077 0.000 1.141 66 F CA -0.753 57.297 58.000 0.084 0.000 0.922 66 F CB 1.943 40.951 39.000 0.014 0.000 1.194 66 F HN 0.478 nan 8.300 nan 0.000 0.443 67 W N 6.594 127.404 121.300 -0.817 0.000 2.322 67 W HA 0.500 5.160 4.660 0.000 0.000 0.307 67 W C -1.145 174.875 176.519 -0.831 0.000 1.220 67 W CA -0.552 56.304 57.345 -0.815 0.000 1.210 67 W CB 1.637 30.362 29.460 -1.224 0.000 1.223 67 W HN 0.616 nan 8.180 nan 0.000 0.511 68 S N 5.673 120.698 115.700 -1.126 0.000 2.669 68 S HA 0.192 4.662 4.470 0.000 0.000 0.315 68 S C -0.398 173.664 174.600 -0.898 0.000 1.106 68 S CA -0.932 56.825 58.200 -0.738 0.000 1.107 68 S CB 1.632 64.681 63.200 -0.252 0.000 0.990 68 S HN 0.554 nan 8.310 nan 0.000 0.471 69 K N 1.849 121.905 120.400 -0.574 0.000 2.548 69 K HA -0.159 4.161 4.320 0.000 0.000 0.277 69 K C -0.387 176.071 176.600 -0.238 0.000 1.001 69 K CA 1.232 57.372 56.287 -0.244 0.000 1.102 69 K CB -0.070 32.437 32.500 0.011 0.000 0.848 69 K HN 0.745 nan 8.250 nan 0.000 0.487 70 D N 1.795 122.096 120.400 -0.166 0.000 2.911 70 D HA -0.213 4.427 4.640 0.000 0.000 0.199 70 D C 0.285 176.484 176.300 -0.169 0.000 1.041 70 D CA 1.720 55.655 54.000 -0.108 0.000 1.013 70 D CB -0.937 39.825 40.800 -0.062 0.000 1.093 70 D HN 0.608 nan 8.370 nan 0.000 0.431 71 I N -2.143 118.236 120.570 -0.320 0.000 3.878 71 I HA 0.501 4.671 4.170 0.000 0.000 0.273 71 I C 1.584 177.482 176.117 -0.366 0.000 1.165 71 I CA 0.642 61.772 61.300 -0.283 0.000 1.360 71 I CB 0.711 38.555 38.000 -0.260 0.000 1.539 71 I HN 0.225 nan 8.210 nan 0.000 0.447 72 G N -0.306 108.048 108.800 -0.743 0.000 2.240 72 G HA2 -0.050 3.910 3.960 0.000 0.000 0.199 72 G HA3 -0.050 3.910 3.960 0.000 0.000 0.199 72 G C -1.594 172.824 174.900 -0.804 0.000 1.342 72 G CA -0.824 43.776 45.100 -0.832 0.000 1.145 72 G HN -0.115 nan 8.290 nan 0.000 0.477 73 Y N 1.091 121.336 120.300 -0.092 0.000 2.304 73 Y HA 0.653 5.203 4.550 0.000 0.000 0.328 73 Y C 0.932 176.820 175.900 -0.020 0.000 1.123 73 Y CA 0.379 58.513 58.100 0.056 0.000 1.218 73 Y CB 1.896 40.438 38.460 0.138 0.000 1.207 73 Y HN 0.524 nan 8.280 nan 0.000 0.495 74 S N 4.631 120.482 115.700 0.251 0.000 2.449 74 S HA 0.563 5.033 4.470 0.000 0.000 0.310 74 S C -1.484 173.317 174.600 0.335 0.000 1.096 74 S CA -0.502 57.814 58.200 0.194 0.000 1.095 74 S CB 0.059 63.356 63.200 0.162 0.000 1.007 74 S HN 0.445 nan 8.310 nan 0.000 0.474 75 F N 4.732 124.738 119.950 0.093 0.000 2.477 75 F HA 0.609 5.136 4.527 0.000 0.000 0.335 75 F C -0.191 175.656 175.800 0.079 0.000 1.130 75 F CA -0.275 57.827 58.000 0.171 0.000 0.948 75 F CB 1.882 41.057 39.000 0.292 0.000 1.154 75 F HN 0.547 nan 8.300 nan 0.000 0.439 76 T N 6.185 120.374 114.554 -0.609 0.000 2.881 76 T HA 0.659 5.009 4.350 0.000 0.000 0.290 76 T C -1.675 172.619 174.700 -0.677 0.000 1.000 76 T CA -0.560 61.214 62.100 -0.545 0.000 0.978 76 T CB 1.107 69.798 68.868 -0.294 0.000 0.997 76 T HN 0.900 nan 8.240 nan 0.000 0.443 77 V N 2.560 122.105 119.914 -0.615 0.000 2.680 77 V HA 0.848 4.968 4.120 0.000 0.000 0.309 77 V C 0.843 176.622 176.094 -0.525 0.000 1.052 77 V CA 0.532 62.507 62.300 -0.542 0.000 0.908 77 V CB 0.833 32.256 31.823 -0.668 0.000 1.001 77 V HN 1.902 nan 8.190 nan 0.000 0.431 78 G N 3.277 111.793 108.800 -0.473 0.000 2.295 78 G HA2 0.078 4.038 3.960 0.000 0.000 0.287 78 G HA3 0.078 4.038 3.960 0.000 0.000 0.287 78 G C 1.418 176.079 174.900 -0.400 0.000 1.055 78 G CA 0.758 45.481 45.100 -0.628 0.000 0.922 78 G HN 2.798 nan 8.290 nan 0.000 0.503 79 G N -1.990 106.651 108.800 -0.266 0.000 2.180 79 G HA2 -0.085 3.875 3.960 0.000 0.000 0.263 79 G HA3 -0.085 3.875 3.960 0.000 0.000 0.263 79 G C 0.447 175.222 174.900 -0.209 0.000 0.989 79 G CA 1.143 46.122 45.100 -0.202 0.000 0.692 79 G HN 1.768 nan 8.290 nan 0.000 0.526 80 S N -0.240 115.305 115.700 -0.258 0.000 2.473 80 S HA 0.552 5.022 4.470 0.000 0.000 0.307 80 S C -0.237 174.237 174.600 -0.210 0.000 1.094 80 S CA -0.598 57.474 58.200 -0.212 0.000 1.070 80 S CB 1.895 64.969 63.200 -0.211 0.000 1.019 80 S HN 0.390 nan 8.310 nan 0.000 0.480 81 E N 2.225 122.327 120.200 -0.162 0.000 2.191 81 E HA 0.521 4.871 4.350 0.000 0.000 0.278 81 E C -1.300 175.225 176.600 -0.125 0.000 0.972 81 E CA -0.556 55.754 56.400 -0.150 0.000 0.804 81 E CB 1.197 30.816 29.700 -0.135 0.000 1.110 81 E HN 0.385 nan 8.360 nan 0.000 0.394 82 I N 3.459 123.964 120.570 -0.108 0.000 2.785 82 I HA 0.318 4.488 4.170 0.000 0.000 0.302 82 I C -1.723 174.245 176.117 -0.250 0.000 1.069 82 I CA -0.847 60.356 61.300 -0.161 0.000 1.045 82 I CB 1.762 39.701 38.000 -0.103 0.000 1.236 82 I HN 0.374 nan 8.210 nan 0.000 0.429 83 L N 6.565 127.537 121.223 -0.418 0.000 2.349 83 L HA 0.518 4.858 4.340 0.000 0.000 0.278 83 L C -1.432 175.071 176.870 -0.612 0.000 0.996 83 L CA -0.165 54.446 54.840 -0.381 0.000 0.825 83 L CB 1.094 43.018 42.059 -0.226 0.000 1.243 83 L HN 0.284 nan 8.230 nan 0.000 0.412 84 F N 2.883 122.733 119.950 -0.168 0.000 2.332 84 F HA 0.394 4.921 4.527 0.000 0.000 0.368 84 F C 0.734 176.505 175.800 -0.048 0.000 1.110 84 F CA -0.752 57.154 58.000 -0.157 0.000 1.087 84 F CB 0.736 39.507 39.000 -0.381 0.000 1.235 84 F HN 0.404 nan 8.300 nan 0.000 0.470 85 E N 2.252 122.504 120.200 0.086 0.000 2.338 85 E HA 0.362 4.712 4.350 0.000 0.000 0.272 85 E C -0.812 175.848 176.600 0.101 0.000 1.029 85 E CA -0.525 55.895 56.400 0.034 0.000 0.872 85 E CB 2.149 31.843 29.700 -0.010 0.000 1.015 85 E HN 0.250 nan 8.360 nan 0.000 0.417 86 V N 5.395 125.354 119.914 0.075 0.000 2.305 86 V HA 0.090 4.210 4.120 0.000 0.000 0.275 86 V C -1.263 174.908 176.094 0.128 0.000 1.020 86 V CA -1.279 61.118 62.300 0.162 0.000 0.811 86 V CB 1.207 33.209 31.823 0.300 0.000 1.031 86 V HN 0.689 nan 8.190 nan 0.000 0.439 87 P HA -0.160 nan 4.420 nan 0.000 0.211 87 P C 0.246 177.603 177.300 0.095 0.000 1.181 87 P CA 1.193 64.337 63.100 0.073 0.000 0.929 87 P CB 0.263 31.998 31.700 0.059 0.000 0.789 88 E N 0.536 120.798 120.200 0.102 0.000 2.156 88 E HA 0.454 4.804 4.350 0.000 0.000 0.279 88 E C -0.705 175.967 176.600 0.119 0.000 0.965 88 E CA -1.217 55.242 56.400 0.098 0.000 0.789 88 E CB 1.611 31.354 29.700 0.072 0.000 1.098 88 E HN 0.018 nan 8.360 nan 0.000 0.397 89 V N 3.006 122.994 119.914 0.123 0.000 2.532 89 V HA 0.697 4.817 4.120 0.000 0.000 0.295 89 V C -0.682 175.444 176.094 0.054 0.000 1.041 89 V CA 0.048 62.408 62.300 0.099 0.000 0.926 89 V CB 1.688 33.593 31.823 0.136 0.000 0.992 89 V HN 0.919 nan 8.190 nan 0.000 0.457 90 T N 4.191 118.760 114.554 0.026 0.000 2.906 90 T HA 0.612 4.962 4.350 0.000 0.000 0.295 90 T C -0.944 173.763 174.700 0.013 0.000 1.075 90 T CA -0.047 62.068 62.100 0.024 0.000 1.005 90 T CB 1.635 70.521 68.868 0.030 0.000 1.136 90 T HN 1.473 nan 8.240 nan 0.000 0.498 91 V N 1.342 121.279 119.914 0.038 0.000 2.370 91 V HA 0.984 5.104 4.120 0.000 0.000 0.279 91 V C -0.166 176.006 176.094 0.129 0.000 1.029 91 V CA -0.287 62.060 62.300 0.079 0.000 0.870 91 V CB -0.129 31.741 31.823 0.079 0.000 0.984 91 V HN 1.326 nan 8.190 nan 0.000 0.451 92 A N 5.191 128.104 122.820 0.154 0.000 2.581 92 A HA 0.784 5.104 4.320 0.000 0.000 0.294 92 A C -3.339 174.184 177.584 -0.102 0.000 1.035 92 A CA -1.055 50.980 52.037 -0.004 0.000 0.684 92 A CB 0.802 19.775 19.000 -0.045 0.000 1.282 92 A HN 0.674 nan 8.150 nan 0.000 0.417 93 P HA 0.383 nan 4.420 nan 0.000 0.269 93 P C -0.324 176.804 177.300 -0.286 0.000 1.209 93 P CA 0.043 62.931 63.100 -0.354 0.000 0.776 93 P CB 0.894 32.360 31.700 -0.390 0.000 0.876 94 V N 1.713 121.354 119.914 -0.454 0.000 2.876 94 V HA 0.491 4.611 4.120 0.000 0.000 0.312 94 V C -1.137 174.796 176.094 -0.268 0.000 1.085 94 V CA -0.684 61.419 62.300 -0.329 0.000 0.945 94 V CB 2.116 33.717 31.823 -0.371 0.000 1.017 94 V HN 0.620 nan 8.190 nan 0.000 0.428 95 H N 5.943 124.851 119.070 -0.270 0.000 2.476 95 H HA 0.671 5.228 4.556 0.000 0.000 0.328 95 H C -0.853 174.267 175.328 -0.346 0.000 1.073 95 H CA -0.130 55.592 56.048 -0.543 0.000 1.229 95 H CB 1.659 31.082 29.762 -0.565 0.000 1.432 95 H HN 0.923 nan 8.280 nan 0.000 0.477 96 I N 1.865 122.055 120.570 -0.633 0.000 2.785 96 I HA 0.452 4.622 4.170 0.000 0.000 0.302 96 I C -1.021 174.703 176.117 -0.654 0.000 1.069 96 I CA -0.859 60.109 61.300 -0.554 0.000 1.045 96 I CB 2.067 39.743 38.000 -0.541 0.000 1.236 96 I HN 0.365 nan 8.210 nan 0.000 0.429 97 c N 2.558 120.861 118.600 -0.495 0.000 2.455 97 c HA 0.836 5.406 4.570 0.000 0.000 0.320 97 c C 0.195 174.033 174.090 -0.419 0.000 1.226 97 c CA -0.071 56.024 56.329 -0.391 0.000 1.569 97 c CB 1.679 44.022 42.510 -0.279 0.000 2.200 97 c HN 0.892 nan 8.230 nan 0.000 0.491 98 T N 1.796 116.143 114.554 -0.345 0.000 2.909 98 T HA 0.821 5.171 4.350 0.000 0.000 0.299 98 T C -1.001 173.586 174.700 -0.188 0.000 1.073 98 T CA -0.216 61.680 62.100 -0.340 0.000 0.999 98 T CB 1.295 69.854 68.868 -0.514 0.000 1.098 98 T HN 0.968 nan 8.240 nan 0.000 0.477 99 S N 2.384 117.968 115.700 -0.194 0.000 2.537 99 S HA 0.749 5.219 4.470 0.000 0.000 0.270 99 S C -1.815 172.688 174.600 -0.162 0.000 1.142 99 S CA -1.019 57.041 58.200 -0.232 0.000 0.870 99 S CB 1.451 64.552 63.200 -0.165 0.000 1.112 99 S HN 0.881 nan 8.310 nan 0.000 0.466 100 W N 2.010 122.912 121.300 -0.662 0.000 2.936 100 W HA 0.718 5.378 4.660 0.000 0.000 0.338 100 W C -1.421 174.950 176.519 -0.246 0.000 1.121 100 W CA -0.495 56.644 57.345 -0.344 0.000 1.209 100 W CB 1.490 30.808 29.460 -0.237 0.000 1.420 100 W HN 0.986 nan 8.180 nan 0.000 0.516 101 E N 4.071 123.649 120.200 -1.036 0.000 2.244 101 E HA 0.244 4.594 4.350 0.000 0.000 0.260 101 E C 0.038 175.902 176.600 -1.228 0.000 0.884 101 E CA -0.254 55.549 56.400 -0.995 0.000 0.777 101 E CB 2.340 31.782 29.700 -0.431 0.000 1.197 101 E HN 0.466 nan 8.360 nan 0.000 0.416 102 S N 3.519 118.451 115.700 -1.281 0.000 2.369 102 S HA -0.277 4.193 4.470 0.000 0.000 0.225 102 S C 1.863 176.305 174.600 -0.264 0.000 1.043 102 S CA 2.184 60.014 58.200 -0.617 0.000 1.074 102 S CB -0.322 62.733 63.200 -0.241 0.000 0.962 102 S HN 0.684 nan 8.310 nan 0.000 0.433 103 A N 0.444 123.136 122.820 -0.213 0.000 1.948 103 A HA -0.114 4.206 4.320 0.000 0.000 0.220 103 A C 2.357 179.892 177.584 -0.081 0.000 1.177 103 A CA 2.570 54.546 52.037 -0.101 0.000 0.636 103 A CB -0.757 18.192 19.000 -0.084 0.000 0.815 103 A HN 0.811 nan 8.150 nan 0.000 0.449 104 S N -3.640 111.985 115.700 -0.125 0.000 2.514 104 S HA 0.428 4.899 4.470 0.000 0.000 0.223 104 S C 1.440 176.012 174.600 -0.047 0.000 1.046 104 S CA 1.120 59.277 58.200 -0.072 0.000 0.914 104 S CB 0.113 63.269 63.200 -0.074 0.000 0.807 104 S HN 1.961 nan 8.310 nan 0.000 0.497 105 G N 1.308 110.047 108.800 -0.102 0.000 2.132 105 G HA2 -0.190 3.770 3.960 0.000 0.000 0.234 105 G HA3 -0.190 3.770 3.960 0.000 0.000 0.234 105 G C -0.105 174.838 174.900 0.072 0.000 0.989 105 G CA 0.142 45.260 45.100 0.030 0.000 0.676 105 G HN 0.567 nan 8.290 nan 0.000 0.522 106 I N 1.337 121.892 120.570 -0.025 0.000 2.331 106 I HA 0.424 4.594 4.170 0.000 0.000 0.292 106 I C 0.578 176.757 176.117 0.103 0.000 0.998 106 I CA -1.105 60.224 61.300 0.049 0.000 1.267 106 I CB 1.694 39.698 38.000 0.007 0.000 1.386 106 I HN -0.032 nan 8.210 nan 0.000 0.476 107 V N 4.571 124.613 119.914 0.213 0.000 2.427 107 V HA 0.419 4.539 4.120 0.000 0.000 0.286 107 V C -0.128 176.069 176.094 0.172 0.000 1.034 107 V CA -0.803 61.651 62.300 0.258 0.000 0.893 107 V CB 1.210 33.291 31.823 0.429 0.000 0.982 107 V HN 0.663 nan 8.190 nan 0.000 0.452 108 E N 2.711 122.961 120.200 0.083 0.000 2.179 108 E HA 0.538 4.888 4.350 0.000 0.000 0.275 108 E C -1.685 174.875 176.600 -0.066 0.000 0.945 108 E CA -0.549 55.865 56.400 0.022 0.000 0.792 108 E CB 2.331 32.126 29.700 0.158 0.000 1.125 108 E HN 0.636 nan 8.360 nan 0.000 0.397 109 F N 3.160 122.781 119.950 -0.549 0.000 2.434 109 F HA 0.337 4.864 4.527 0.000 0.000 0.355 109 F C -1.472 173.953 175.800 -0.626 0.000 1.115 109 F CA -0.728 56.847 58.000 -0.708 0.000 1.010 109 F CB 0.648 38.758 39.000 -1.484 0.000 1.234 109 F HN 0.442 nan 8.300 nan 0.000 0.439 110 W N 6.597 127.508 121.300 -0.647 0.000 2.283 110 W HA 0.600 5.260 4.660 0.000 0.000 0.317 110 W C -1.083 175.120 176.519 -0.527 0.000 1.042 110 W CA -0.830 56.232 57.345 -0.471 0.000 1.348 110 W CB 1.362 30.595 29.460 -0.378 0.000 1.216 110 W HN 0.103 nan 8.180 nan 0.000 0.404 111 V N 4.498 124.275 119.914 -0.228 0.000 2.394 111 V HA 0.131 4.251 4.120 0.000 0.000 0.282 111 V C 0.132 176.136 176.094 -0.151 0.000 1.031 111 V CA -0.872 61.316 62.300 -0.187 0.000 0.881 111 V CB 1.306 33.090 31.823 -0.067 0.000 0.982 111 V HN 0.547 nan 8.190 nan 0.000 0.451 112 D N 4.351 124.651 120.400 -0.166 0.000 2.701 112 D HA -0.201 4.439 4.640 0.000 0.000 0.235 112 D C 1.388 177.270 176.300 -0.697 0.000 1.155 112 D CA 1.763 55.596 54.000 -0.278 0.000 0.649 112 D CB -1.030 39.723 40.800 -0.077 0.000 1.050 112 D HN 1.396 nan 8.370 nan 0.000 0.425 113 G N -0.976 107.377 108.800 -0.745 0.000 2.184 113 G HA2 -0.347 3.613 3.960 0.000 0.000 0.264 113 G HA3 -0.347 3.613 3.960 0.000 0.000 0.264 113 G C 0.177 175.033 174.900 -0.074 0.000 0.975 113 G CA 0.766 45.437 45.100 -0.714 0.000 0.642 113 G HN 0.409 nan 8.290 nan 0.000 0.536 114 K N 0.749 121.109 120.400 -0.066 0.000 2.270 114 K HA 0.535 4.855 4.320 0.000 0.000 0.255 114 K C -2.913 173.489 176.600 -0.330 0.000 0.936 114 K CA -2.019 54.217 56.287 -0.084 0.000 0.809 114 K CB 3.071 35.513 32.500 -0.097 0.000 1.131 114 K HN 0.110 nan 8.250 nan 0.000 0.427 115 P HA 0.291 nan 4.420 nan 0.000 0.292 115 P C -0.315 176.590 177.300 -0.659 0.000 1.287 115 P CA -0.650 61.681 63.100 -1.283 0.000 0.800 115 P CB 0.957 31.575 31.700 -1.805 0.000 0.945 116 R N 1.544 121.692 120.500 -0.586 0.000 2.615 116 R HA 0.289 4.629 4.340 0.000 0.000 0.270 116 R C 0.250 176.393 176.300 -0.262 0.000 1.081 116 R CA -0.717 55.185 56.100 -0.329 0.000 1.154 116 R CB 0.418 30.502 30.300 -0.360 0.000 1.063 116 R HN 0.301 nan 8.270 nan 0.000 0.519 117 V N 2.619 122.482 119.914 -0.085 0.000 3.367 117 V HA -0.029 4.091 4.120 0.000 0.000 0.304 117 V C 1.197 177.309 176.094 0.031 0.000 1.131 117 V CA 0.218 62.500 62.300 -0.031 0.000 1.233 117 V CB -0.078 31.759 31.823 0.025 0.000 1.021 117 V HN 0.575 nan 8.190 nan 0.000 0.497 118 R N 1.754 122.271 120.500 0.029 0.000 2.410 118 R HA 0.595 4.935 4.340 0.000 0.000 0.288 118 R C -0.590 175.782 176.300 0.120 0.000 1.051 118 R CA -0.591 55.555 56.100 0.077 0.000 1.021 118 R CB 0.795 31.118 30.300 0.039 0.000 1.032 118 R HN 0.646 nan 8.270 nan 0.000 0.481 119 K N 0.194 120.698 120.400 0.174 0.000 2.443 119 K HA 0.308 4.628 4.320 0.000 0.000 0.251 119 K C -0.842 175.837 176.600 0.131 0.000 0.972 119 K CA -0.560 55.799 56.287 0.119 0.000 0.833 119 K CB 2.489 35.027 32.500 0.063 0.000 1.317 119 K HN 0.373 nan 8.250 nan 0.000 0.441 120 S N 1.232 116.987 115.700 0.093 0.000 2.509 120 S HA 0.739 5.209 4.470 0.000 0.000 0.297 120 S C -1.590 173.097 174.600 0.145 0.000 1.118 120 S CA -0.654 57.617 58.200 0.119 0.000 1.074 120 S CB 0.437 63.683 63.200 0.076 0.000 1.038 120 S HN 0.431 nan 8.310 nan 0.000 0.498 121 L N 4.362 125.729 121.223 0.240 0.000 2.705 121 L HA 0.464 4.804 4.340 0.000 0.000 0.260 121 L C -0.959 176.153 176.870 0.403 0.000 0.921 121 L CA -0.143 54.843 54.840 0.244 0.000 0.948 121 L CB 1.291 43.487 42.059 0.229 0.000 1.427 121 L HN 0.700 nan 8.230 nan 0.000 0.432 122 K N 2.877 123.419 120.400 0.237 0.000 3.393 122 K HA -0.209 4.111 4.320 0.000 0.000 0.272 122 K C -0.251 176.660 176.600 0.518 0.000 1.004 122 K CA 0.818 57.274 56.287 0.282 0.000 0.764 122 K CB -0.780 31.767 32.500 0.077 0.000 1.373 122 K HN 0.731 nan 8.250 nan 0.000 0.458 123 K N 0.360 120.954 120.400 0.322 0.000 2.382 123 K HA 0.155 4.475 4.320 0.000 0.000 0.286 123 K C 1.220 177.966 176.600 0.244 0.000 1.062 123 K CA 1.213 57.645 56.287 0.241 0.000 1.000 123 K CB 0.005 32.587 32.500 0.137 0.000 0.954 123 K HN 0.537 nan 8.250 nan 0.000 0.470 124 G N 3.172 112.126 108.800 0.256 0.000 2.213 124 G HA2 -0.318 3.642 3.960 0.000 0.000 0.236 124 G HA3 -0.318 3.642 3.960 0.000 0.000 0.236 124 G C -0.125 174.963 174.900 0.313 0.000 0.991 124 G CA 0.120 45.350 45.100 0.216 0.000 0.629 124 G HN 0.677 nan 8.290 nan 0.000 0.517 125 Y N 1.757 122.247 120.300 0.318 0.000 2.546 125 Y HA 0.453 5.003 4.550 0.000 0.000 0.351 125 Y C 0.836 176.984 175.900 0.413 0.000 1.266 125 Y CA 1.315 59.603 58.100 0.313 0.000 1.487 125 Y CB 0.893 39.520 38.460 0.278 0.000 1.365 125 Y HN 0.384 nan 8.280 nan 0.000 0.642 126 T N 3.960 118.269 114.554 -0.409 0.000 2.921 126 T HA 0.527 4.877 4.350 0.000 0.000 0.297 126 T C -1.782 172.696 174.700 -0.370 0.000 1.013 126 T CA -0.773 61.253 62.100 -0.124 0.000 0.990 126 T CB 0.483 69.320 68.868 -0.051 0.000 1.023 126 T HN 0.485 nan 8.240 nan 0.000 0.447 127 V N 4.483 124.429 119.914 0.054 0.000 2.546 127 V HA 0.620 4.740 4.120 0.000 0.000 0.284 127 V C 1.504 177.660 176.094 0.103 0.000 1.050 127 V CA -0.081 62.271 62.300 0.087 0.000 0.981 127 V CB 1.281 33.190 31.823 0.144 0.000 0.990 127 V HN 1.122 nan 8.190 nan 0.000 0.474 128 G N 3.093 111.974 108.800 0.135 0.000 2.554 128 G HA2 0.385 4.345 3.960 0.000 0.000 0.238 128 G HA3 0.385 4.345 3.960 0.000 0.000 0.238 128 G C 0.699 175.726 174.900 0.213 0.000 1.259 128 G CA 0.276 45.461 45.100 0.142 0.000 0.843 128 G HN 1.089 nan 8.290 nan 0.000 0.582 129 A N 0.672 123.588 122.820 0.159 0.000 2.343 129 A HA 0.317 4.637 4.320 0.000 0.000 0.223 129 A C 0.977 178.650 177.584 0.150 0.000 1.214 129 A CA 0.051 52.194 52.037 0.176 0.000 0.900 129 A CB 0.153 19.233 19.000 0.133 0.000 0.942 129 A HN 0.616 nan 8.150 nan 0.000 0.507 130 E N 1.114 121.389 120.200 0.125 0.000 1.993 130 E HA 0.555 4.905 4.350 0.000 0.000 0.271 130 E C -0.595 176.114 176.600 0.182 0.000 1.008 130 E CA -0.237 56.239 56.400 0.128 0.000 0.814 130 E CB 0.379 30.127 29.700 0.079 0.000 1.098 130 E HN 0.405 nan 8.360 nan 0.000 0.407 131 A N 3.046 125.915 122.820 0.082 0.000 2.527 131 A HA 0.571 4.891 4.320 0.000 0.000 0.293 131 A C -1.042 176.289 177.584 -0.422 0.000 1.117 131 A CA -0.699 51.196 52.037 -0.236 0.000 0.723 131 A CB 2.232 20.772 19.000 -0.766 0.000 1.313 131 A HN 0.384 nan 8.150 nan 0.000 0.411 132 S N 0.488 115.707 115.700 -0.803 0.000 2.530 132 S HA 0.635 5.105 4.470 0.000 0.000 0.322 132 S C -0.912 173.363 174.600 -0.541 0.000 1.085 132 S CA -0.440 57.335 58.200 -0.708 0.000 1.096 132 S CB -0.202 62.367 63.200 -1.051 0.000 0.988 132 S HN 0.453 nan 8.310 nan 0.000 0.466 133 I N 5.977 126.357 120.570 -0.315 0.000 2.330 133 I HA 0.465 4.635 4.170 0.000 0.000 0.289 133 I C -0.537 175.491 176.117 -0.149 0.000 1.001 133 I CA -0.442 60.713 61.300 -0.241 0.000 1.193 133 I CB 1.221 39.195 38.000 -0.042 0.000 1.345 133 I HN 0.495 nan 8.210 nan 0.000 0.461 134 I N 6.631 127.082 120.570 -0.199 0.000 2.474 134 I HA 0.362 4.532 4.170 0.000 0.000 0.294 134 I C -0.899 175.171 176.117 -0.078 0.000 1.005 134 I CA -0.762 60.491 61.300 -0.078 0.000 1.113 134 I CB 2.129 40.074 38.000 -0.092 0.000 1.289 134 I HN 0.297 nan 8.210 nan 0.000 0.436 135 L N 4.944 126.186 121.223 0.032 0.000 2.307 135 L HA 0.668 5.008 4.340 0.000 0.000 0.284 135 L C 0.783 177.594 176.870 -0.098 0.000 1.023 135 L CA 0.240 55.114 54.840 0.056 0.000 0.810 135 L CB 1.127 43.331 42.059 0.241 0.000 1.231 135 L HN 0.849 nan 8.230 nan 0.000 0.423 136 G N 1.701 110.285 108.800 -0.359 0.000 2.232 136 G HA2 -0.140 3.821 3.960 0.000 0.000 0.226 136 G HA3 -0.140 3.821 3.960 0.000 0.000 0.226 136 G C 0.155 174.766 174.900 -0.481 0.000 0.996 136 G CA -0.336 44.286 45.100 -0.797 0.000 0.626 136 G HN 0.461 nan 8.290 nan 0.000 0.509 137 Q N -0.203 119.359 119.800 -0.397 0.000 2.418 137 Q HA 0.477 4.817 4.340 0.000 0.000 0.282 137 Q C -1.347 174.503 176.000 -0.250 0.000 1.044 137 Q CA -0.810 54.738 55.803 -0.426 0.000 0.813 137 Q CB 2.000 30.115 28.738 -1.038 0.000 1.428 137 Q HN 0.267 nan 8.270 nan 0.000 0.402 138 E N 1.499 121.657 120.200 -0.070 0.000 2.301 138 E HA 0.204 4.554 4.350 0.000 0.000 0.275 138 E C -1.055 175.599 176.600 0.090 0.000 1.030 138 E CA -0.223 56.188 56.400 0.018 0.000 0.852 138 E CB 1.178 30.924 29.700 0.076 0.000 1.060 138 E HN 0.436 nan 8.360 nan 0.000 0.401 139 Q N 1.834 121.655 119.800 0.036 0.000 2.230 139 Q HA 0.206 4.546 4.340 0.000 0.000 0.253 139 Q C -0.324 175.668 176.000 -0.013 0.000 0.919 139 Q CA -0.198 55.639 55.803 0.056 0.000 0.908 139 Q CB 1.128 29.848 28.738 -0.030 0.000 1.245 139 Q HN 0.407 nan 8.270 nan 0.000 0.437 140 D N 0.438 120.821 120.400 -0.030 0.000 2.503 140 D HA 0.102 4.742 4.640 0.000 0.000 0.218 140 D C -0.708 175.555 176.300 -0.062 0.000 1.183 140 D CA 0.300 54.267 54.000 -0.056 0.000 0.827 140 D CB 0.869 41.635 40.800 -0.057 0.000 1.034 140 D HN 0.477 nan 8.370 nan 0.000 0.510 141 S N -0.518 115.141 115.700 -0.068 0.000 2.543 141 S HA 0.271 4.741 4.470 0.000 0.000 0.274 141 S C -0.635 173.959 174.600 -0.009 0.000 1.149 141 S CA -0.833 57.347 58.200 -0.033 0.000 0.866 141 S CB 0.844 64.008 63.200 -0.060 0.000 1.111 141 S HN -0.025 nan 8.310 nan 0.000 0.457 142 F N 2.883 122.773 119.950 -0.099 0.000 2.292 142 F HA 0.324 4.851 4.527 0.000 0.000 0.369 142 F C 1.664 177.403 175.800 -0.101 0.000 1.045 142 F CA 2.131 60.072 58.000 -0.098 0.000 0.937 142 F CB -0.661 38.287 39.000 -0.085 0.000 0.852 142 F HN 1.434 nan 8.300 nan 0.000 0.521 143 G N 2.346 110.994 108.800 -0.254 0.000 2.179 143 G HA2 0.063 4.023 3.960 0.000 0.000 0.220 143 G HA3 0.063 4.023 3.960 0.000 0.000 0.220 143 G C 0.350 175.117 174.900 -0.223 0.000 0.990 143 G CA -0.361 44.633 45.100 -0.177 0.000 0.646 143 G HN 1.655 nan 8.290 nan 0.000 0.517 144 G N -0.853 107.742 108.800 -0.342 0.000 2.441 144 G HA2 0.502 4.462 3.960 0.000 0.000 0.225 144 G HA3 0.502 4.462 3.960 0.000 0.000 0.225 144 G C -0.102 174.339 174.900 -0.764 0.000 1.200 144 G CA 0.426 44.924 45.100 -1.004 0.000 0.947 144 G HN 1.230 nan 8.290 nan 0.000 0.484 145 N N -0.266 117.943 118.700 -0.819 0.000 2.771 145 N HA -0.143 4.597 4.740 0.000 0.000 0.249 145 N C -0.755 174.594 175.510 -0.269 0.000 1.069 145 N CA 0.349 53.142 53.050 -0.428 0.000 0.688 145 N CB -0.864 37.486 38.487 -0.228 0.000 0.928 145 N HN 0.309 nan 8.380 nan 0.000 0.551 146 F N 1.261 121.145 119.950 -0.110 0.000 2.456 146 F HA 0.217 4.744 4.527 0.000 0.000 0.358 146 F C 1.280 177.050 175.800 -0.050 0.000 1.095 146 F CA -0.663 57.280 58.000 -0.094 0.000 1.216 146 F CB 0.478 39.408 39.000 -0.118 0.000 1.125 146 F HN 0.001 nan 8.300 nan 0.000 0.549 147 E N 1.457 121.752 120.200 0.158 0.000 2.159 147 E HA 0.217 4.567 4.350 0.000 0.000 0.272 147 E C 1.306 177.966 176.600 0.100 0.000 1.138 147 E CA 0.238 56.697 56.400 0.099 0.000 0.915 147 E CB 0.648 30.398 29.700 0.084 0.000 1.028 147 E HN 0.785 nan 8.360 nan 0.000 0.423 148 G N 2.329 111.180 108.800 0.084 0.000 2.443 148 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 148 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 148 G C 1.390 176.336 174.900 0.076 0.000 1.131 148 G CA 0.722 45.866 45.100 0.074 0.000 0.775 148 G HN 0.559 nan 8.290 nan 0.000 0.547 149 S N -0.520 115.229 115.700 0.083 0.000 2.603 149 S HA 0.041 4.511 4.470 0.000 0.000 0.229 149 S C 1.772 176.456 174.600 0.139 0.000 0.972 149 S CA 0.883 59.140 58.200 0.096 0.000 0.935 149 S CB -0.115 63.135 63.200 0.084 0.000 0.769 149 S HN 0.527 nan 8.310 nan 0.000 0.536 150 Q N 0.326 120.216 119.800 0.150 0.000 2.164 150 Q HA 0.325 4.665 4.340 0.000 0.000 0.226 150 Q C 0.191 176.282 176.000 0.153 0.000 0.813 150 Q CA -0.257 55.680 55.803 0.223 0.000 0.978 150 Q CB 0.861 29.771 28.738 0.287 0.000 1.149 150 Q HN 0.440 nan 8.270 nan 0.000 0.489 151 S N 1.054 116.798 115.700 0.074 0.000 2.571 151 S HA 0.003 4.473 4.470 0.000 0.000 0.298 151 S C -0.273 174.311 174.600 -0.027 0.000 1.280 151 S CA -0.008 58.187 58.200 -0.009 0.000 1.052 151 S CB 0.206 63.404 63.200 -0.003 0.000 0.799 151 S HN 0.371 nan 8.310 nan 0.000 0.501 152 L N 6.711 127.844 121.223 -0.149 0.000 2.262 152 L HA 0.578 4.918 4.340 0.000 0.000 0.288 152 L C -1.051 175.700 176.870 -0.198 0.000 1.035 152 L CA -0.622 54.091 54.840 -0.212 0.000 0.820 152 L CB 1.017 42.934 42.059 -0.236 0.000 1.204 152 L HN 0.445 nan 8.230 nan 0.000 0.424 153 V N 4.712 124.542 119.914 -0.141 0.000 2.383 153 V HA 0.979 5.099 4.120 0.000 0.000 0.275 153 V C 0.680 176.760 176.094 -0.023 0.000 1.036 153 V CA 0.242 62.528 62.300 -0.023 0.000 0.889 153 V CB 0.059 31.869 31.823 -0.021 0.000 0.985 153 V HN 1.051 nan 8.190 nan 0.000 0.459 154 G N 4.005 112.884 108.800 0.132 0.000 2.320 154 G HA2 0.167 4.127 3.960 0.000 0.000 0.274 154 G HA3 0.167 4.127 3.960 0.000 0.000 0.274 154 G C -1.964 173.141 174.900 0.341 0.000 1.324 154 G CA -0.807 44.373 45.100 0.133 0.000 0.957 154 G HN 0.599 nan 8.290 nan 0.000 0.481 155 D N -0.294 120.334 120.400 0.380 0.000 2.181 155 D HA 0.750 5.390 4.640 0.000 0.000 0.248 155 D C -0.142 176.543 176.300 0.642 0.000 1.020 155 D CA 0.017 54.332 54.000 0.525 0.000 0.891 155 D CB 2.281 43.405 40.800 0.540 0.000 1.187 155 D HN 0.662 nan 8.370 nan 0.000 0.443 156 I N 0.023 121.008 120.570 0.693 0.000 2.802 156 I HA 0.759 4.929 4.170 0.000 0.000 0.298 156 I C -0.735 175.757 176.117 0.625 0.000 1.176 156 I CA -0.188 61.492 61.300 0.634 0.000 1.025 156 I CB 1.804 40.131 38.000 0.545 0.000 1.243 156 I HN 0.482 nan 8.210 nan 0.000 0.424 157 G N 3.079 112.108 108.800 0.382 0.000 2.550 157 G HA2 0.237 4.197 3.960 0.000 0.000 0.293 157 G HA3 0.237 4.197 3.960 0.000 0.000 0.293 157 G C -1.163 173.321 174.900 -0.694 0.000 1.402 157 G CA -0.613 44.450 45.100 -0.062 0.000 0.784 157 G HN 0.874 nan 8.290 nan 0.000 0.482 158 N N -1.393 116.172 118.700 -1.892 0.000 2.714 158 N HA -0.184 4.556 4.740 0.000 0.000 0.253 158 N C 0.143 175.183 175.510 -0.784 0.000 1.024 158 N CA 0.511 52.744 53.050 -1.361 0.000 0.726 158 N CB -1.114 37.162 38.487 -0.351 0.000 0.908 158 N HN 1.180 nan 8.380 nan 0.000 0.542 159 V N -1.502 117.995 119.914 -0.695 0.000 2.432 159 V HA 0.574 4.694 4.120 0.000 0.000 0.275 159 V C 0.159 176.251 176.094 -0.004 0.000 1.043 159 V CA -0.425 61.797 62.300 -0.130 0.000 0.925 159 V CB 1.591 33.514 31.823 0.167 0.000 0.985 159 V HN 0.226 nan 8.190 nan 0.000 0.466 160 N N 5.111 123.672 118.700 -0.232 0.000 2.284 160 N HA 0.621 5.362 4.740 0.000 0.000 0.289 160 N C -1.394 173.762 175.510 -0.589 0.000 1.179 160 N CA -0.581 52.208 53.050 -0.436 0.000 0.774 160 N CB 2.421 40.494 38.487 -0.690 0.000 1.548 160 N HN 0.768 nan 8.380 nan 0.000 0.473 161 M N 0.888 120.044 119.600 -0.740 0.000 2.433 161 M HA 0.453 4.933 4.480 0.000 0.000 0.290 161 M C -1.770 174.144 176.300 -0.644 0.000 1.173 161 M CA -0.606 54.395 55.300 -0.498 0.000 0.905 161 M CB 2.599 35.093 32.600 -0.177 0.000 1.692 161 M HN 0.416 nan 8.290 nan 0.000 0.462 162 W N 1.845 123.064 121.300 -0.135 0.000 2.736 162 W HA 0.247 4.907 4.660 0.000 0.000 0.335 162 W C 0.127 176.571 176.519 -0.124 0.000 1.059 162 W CA -0.435 56.760 57.345 -0.251 0.000 1.226 162 W CB 1.653 30.669 29.460 -0.738 0.000 1.416 162 W HN 0.726 nan 8.180 nan 0.000 0.505 163 D N 0.103 120.659 120.400 0.261 0.000 2.363 163 D HA -0.027 4.613 4.640 0.000 0.000 0.226 163 D C 0.078 176.604 176.300 0.376 0.000 1.020 163 D CA 0.595 54.788 54.000 0.321 0.000 0.892 163 D CB -0.307 40.687 40.800 0.324 0.000 0.900 163 D HN 0.076 nan 8.370 nan 0.000 0.531 164 F N -1.925 118.164 119.950 0.232 0.000 2.640 164 F HA 0.662 5.189 4.527 0.000 0.000 0.324 164 F C -0.509 175.327 175.800 0.060 0.000 1.077 164 F CA -2.056 56.015 58.000 0.118 0.000 0.965 164 F CB 0.817 39.859 39.000 0.070 0.000 1.351 164 F HN -0.334 nan 8.300 nan 0.000 0.487 165 V N 3.092 123.079 119.914 0.122 0.000 2.555 165 V HA 0.132 4.252 4.120 0.000 0.000 0.286 165 V C 0.091 176.152 176.094 -0.055 0.000 1.044 165 V CA -0.188 62.086 62.300 -0.042 0.000 1.026 165 V CB 0.812 32.615 31.823 -0.033 0.000 0.981 165 V HN 0.608 nan 8.190 nan 0.000 0.480 166 L N 5.130 126.195 121.223 -0.263 0.000 2.418 166 L HA 0.410 4.750 4.340 0.000 0.000 0.265 166 L C 0.652 177.373 176.870 -0.250 0.000 1.143 166 L CA 0.879 55.513 54.840 -0.344 0.000 0.809 166 L CB 1.733 43.427 42.059 -0.609 0.000 1.124 166 L HN 0.875 nan 8.230 nan 0.000 0.456 167 S N 3.062 118.628 115.700 -0.224 0.000 2.687 167 S HA 0.538 5.008 4.470 0.000 0.000 0.283 167 S C -1.999 172.432 174.600 -0.282 0.000 1.170 167 S CA -1.160 56.932 58.200 -0.180 0.000 1.008 167 S CB 1.329 64.466 63.200 -0.104 0.000 1.026 167 S HN 0.485 nan 8.310 nan 0.000 0.541 168 P HA -0.090 nan 4.420 nan 0.000 0.216 168 P C 0.789 177.920 177.300 -0.282 0.000 1.150 168 P CA 1.279 64.195 63.100 -0.306 0.000 0.837 168 P CB -0.075 31.615 31.700 -0.016 0.000 0.786 169 D N -0.218 120.083 120.400 -0.164 0.000 2.117 169 D HA -0.165 4.475 4.640 0.000 0.000 0.197 169 D C 1.788 177.990 176.300 -0.163 0.000 0.987 169 D CA 1.151 55.074 54.000 -0.128 0.000 0.829 169 D CB -0.197 40.554 40.800 -0.081 0.000 0.961 169 D HN 0.394 nan 8.370 nan 0.000 0.460 170 E N 0.708 120.782 120.200 -0.211 0.000 2.046 170 E HA -0.083 4.267 4.350 0.000 0.000 0.190 170 E C 2.472 178.895 176.600 -0.295 0.000 0.982 170 E CA 0.332 56.594 56.400 -0.231 0.000 0.800 170 E CB -0.052 29.483 29.700 -0.274 0.000 0.756 170 E HN 0.259 nan 8.360 nan 0.000 0.449 171 I N 1.972 122.273 120.570 -0.449 0.000 2.194 171 I HA -0.323 3.847 4.170 0.000 0.000 0.246 171 I C 2.425 178.358 176.117 -0.307 0.000 1.093 171 I CA 1.122 62.119 61.300 -0.505 0.000 1.355 171 I CB -0.347 37.073 38.000 -0.966 0.000 1.046 171 I HN 0.131 nan 8.210 nan 0.000 0.413 172 N N 0.647 119.185 118.700 -0.271 0.000 2.069 172 N HA -0.212 4.529 4.740 0.000 0.000 0.191 172 N C 1.845 177.351 175.510 -0.006 0.000 1.031 172 N CA 2.414 55.414 53.050 -0.084 0.000 0.852 172 N CB -0.296 38.153 38.487 -0.063 0.000 1.018 172 N HN 0.461 nan 8.380 nan 0.000 0.423 173 T N -1.730 112.802 114.554 -0.038 0.000 2.995 173 T HA 0.020 4.370 4.350 0.000 0.000 0.269 173 T C 1.932 176.676 174.700 0.072 0.000 1.091 173 T CA 0.515 62.618 62.100 0.005 0.000 1.128 173 T CB -0.249 68.620 68.868 0.002 0.000 0.891 173 T HN 0.070 nan 8.240 nan 0.000 0.492 174 I N 0.607 121.221 120.570 0.073 0.000 2.142 174 I HA -0.074 4.096 4.170 0.000 0.000 0.240 174 I C 2.350 178.494 176.117 0.045 0.000 1.078 174 I CA 1.312 62.705 61.300 0.156 0.000 1.343 174 I CB -1.604 36.425 38.000 0.048 0.000 1.046 174 I HN 0.198 nan 8.210 nan 0.000 0.405 175 Y N 1.942 122.101 120.300 -0.234 0.000 2.114 175 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 175 Y C 2.419 178.192 175.900 -0.212 0.000 1.165 175 Y CA 1.586 59.443 58.100 -0.405 0.000 1.148 175 Y CB -0.619 37.665 38.460 -0.293 0.000 0.972 175 Y HN 0.016 nan 8.280 nan 0.000 0.504 176 L N -0.092 121.000 121.223 -0.218 0.000 2.362 176 L HA 0.092 4.432 4.340 0.000 0.000 0.219 176 L C 1.939 178.720 176.870 -0.149 0.000 1.134 176 L CA 1.666 56.351 54.840 -0.258 0.000 0.807 176 L CB -1.025 40.963 42.059 -0.119 0.000 0.927 176 L HN 0.551 nan 8.230 nan 0.000 0.447 177 G N -1.938 106.833 108.800 -0.047 0.000 2.135 177 G HA2 -0.140 3.820 3.960 0.000 0.000 0.183 177 G HA3 -0.140 3.820 3.960 0.000 0.000 0.183 177 G C 0.665 175.569 174.900 0.007 0.000 1.004 177 G CA -0.187 44.927 45.100 0.024 0.000 0.677 177 G HN 0.675 nan 8.290 nan 0.000 0.512 178 G N 0.038 108.848 108.800 0.016 0.000 2.634 178 G HA2 0.634 4.594 3.960 0.000 0.000 0.255 178 G HA3 0.634 4.594 3.960 0.000 0.000 0.255 178 G C -1.649 173.137 174.900 -0.190 0.000 1.205 178 G CA -0.574 44.499 45.100 -0.045 0.000 0.884 178 G HN 0.238 nan 8.290 nan 0.000 0.549 179 P HA 0.411 nan 4.420 nan 0.000 0.275 179 P C -1.074 176.036 177.300 -0.316 0.000 1.228 179 P CA -0.120 62.688 63.100 -0.488 0.000 0.786 179 P CB 0.886 32.440 31.700 -0.243 0.000 0.927 180 F N -2.185 117.857 119.950 0.152 0.000 2.613 180 F HA 0.607 5.134 4.527 0.000 0.000 0.310 180 F C -0.586 175.367 175.800 0.255 0.000 1.085 180 F CA -1.451 56.684 58.000 0.225 0.000 0.945 180 F CB 0.709 39.917 39.000 0.347 0.000 1.298 180 F HN 0.014 nan 8.300 nan 0.000 0.455 181 S N 2.756 118.802 115.700 0.577 0.000 2.498 181 S HA 0.648 5.118 4.470 0.000 0.000 0.324 181 S C -2.784 172.201 174.600 0.640 0.000 1.071 181 S CA -1.064 57.435 58.200 0.498 0.000 1.113 181 S CB 1.023 64.418 63.200 0.326 0.000 0.976 181 S HN 0.395 nan 8.310 nan 0.000 0.462 182 P HA 0.402 nan 4.420 nan 0.000 0.290 182 P C -0.188 177.019 177.300 -0.155 0.000 1.275 182 P CA -0.847 62.035 63.100 -0.363 0.000 0.841 182 P CB 0.644 31.694 31.700 -1.084 0.000 1.042 183 N N 0.459 119.069 118.700 -0.150 0.000 2.184 183 N HA 0.081 4.821 4.740 0.000 0.000 0.206 183 N C 0.200 175.729 175.510 0.031 0.000 1.151 183 N CA -0.368 52.723 53.050 0.068 0.000 0.878 183 N CB 0.237 38.880 38.487 0.260 0.000 1.014 183 N HN 0.026 nan 8.380 nan 0.000 0.512 184 V N 0.053 119.924 119.914 -0.071 0.000 2.996 184 V HA 0.278 4.398 4.120 0.000 0.000 0.235 184 V C -0.169 175.923 176.094 -0.004 0.000 1.205 184 V CA 0.327 62.627 62.300 0.000 0.000 1.225 184 V CB 0.483 32.321 31.823 0.025 0.000 0.995 184 V HN 0.151 nan 8.190 nan 0.000 0.484 185 L N 1.749 122.918 121.223 -0.089 0.000 2.356 185 L HA 0.538 4.879 4.340 0.000 0.000 0.277 185 L C -0.729 176.083 176.870 -0.097 0.000 0.996 185 L CA -0.190 54.634 54.840 -0.027 0.000 0.822 185 L CB 0.800 42.873 42.059 0.024 0.000 1.256 185 L HN 0.365 nan 8.230 nan 0.000 0.413 186 N N 2.513 121.225 118.700 0.020 0.000 2.540 186 N HA 0.110 4.850 4.740 0.000 0.000 0.275 186 N C 0.479 176.099 175.510 0.183 0.000 1.053 186 N CA -0.511 52.572 53.050 0.055 0.000 0.876 186 N CB 0.906 39.427 38.487 0.057 0.000 1.284 186 N HN 0.674 nan 8.380 nan 0.000 0.518 187 W N 4.055 125.373 121.300 0.029 0.000 2.424 187 W HA -0.095 4.565 4.660 0.000 0.000 0.264 187 W C 0.491 177.069 176.519 0.098 0.000 1.229 187 W CA 0.902 58.291 57.345 0.073 0.000 1.208 187 W CB 0.303 29.816 29.460 0.088 0.000 1.127 187 W HN 0.629 nan 8.180 nan 0.000 0.588 188 R N -0.454 120.185 120.500 0.231 0.000 2.280 188 R HA 0.153 4.493 4.340 0.000 0.000 0.195 188 R C 0.452 176.785 176.300 0.055 0.000 0.935 188 R CA 0.577 56.752 56.100 0.126 0.000 1.033 188 R CB 0.288 30.697 30.300 0.181 0.000 0.964 188 R HN -0.060 nan 8.270 nan 0.000 0.489 189 A N 1.620 124.475 122.820 0.058 0.000 2.984 189 A HA 0.327 4.647 4.320 0.000 0.000 0.320 189 A C -1.192 176.417 177.584 0.042 0.000 1.142 189 A CA -0.577 51.484 52.037 0.040 0.000 0.772 189 A CB 0.428 19.462 19.000 0.056 0.000 1.195 189 A HN 0.107 nan 8.150 nan 0.000 0.459 190 L N 1.038 122.273 121.223 0.019 0.000 2.307 190 L HA 0.766 5.106 4.340 0.000 0.000 0.284 190 L C -0.196 176.771 176.870 0.162 0.000 1.023 190 L CA -0.404 54.477 54.840 0.068 0.000 0.810 190 L CB 1.522 43.537 42.059 -0.073 0.000 1.231 190 L HN 0.318 nan 8.230 nan 0.000 0.423 191 K N 4.663 125.153 120.400 0.151 0.000 2.404 191 K HA 0.443 4.763 4.320 0.000 0.000 0.257 191 K C -1.628 175.059 176.600 0.145 0.000 1.026 191 K CA -0.317 56.024 56.287 0.090 0.000 0.951 191 K CB 0.205 32.731 32.500 0.044 0.000 1.203 191 K HN 0.523 nan 8.250 nan 0.000 0.446 192 Y N -0.515 119.790 120.300 0.008 0.000 2.605 192 Y HA 0.674 5.224 4.550 0.000 0.000 0.343 192 Y C -0.899 174.981 175.900 -0.033 0.000 1.036 192 Y CA -1.252 56.851 58.100 0.004 0.000 1.065 192 Y CB 1.502 39.984 38.460 0.038 0.000 1.288 192 Y HN 0.433 nan 8.280 nan 0.000 0.481 193 E N 1.512 121.740 120.200 0.048 0.000 2.218 193 E HA 0.573 4.923 4.350 0.000 0.000 0.263 193 E C -2.046 174.498 176.600 -0.093 0.000 0.879 193 E CA -0.894 55.461 56.400 -0.075 0.000 0.762 193 E CB 2.442 32.105 29.700 -0.063 0.000 1.166 193 E HN 0.685 nan 8.360 nan 0.000 0.415 194 V N 4.190 124.036 119.914 -0.115 0.000 2.459 194 V HA 0.393 4.513 4.120 0.000 0.000 0.295 194 V C -0.901 175.018 176.094 -0.291 0.000 1.029 194 V CA -0.297 61.873 62.300 -0.218 0.000 0.874 194 V CB 1.885 33.652 31.823 -0.094 0.000 0.985 194 V HN 0.735 nan 8.190 nan 0.000 0.438 195 Q N 3.562 123.092 119.800 -0.450 0.000 2.271 195 Q HA 0.676 5.016 4.340 0.000 0.000 0.268 195 Q C -0.278 175.589 176.000 -0.222 0.000 1.021 195 Q CA 0.580 56.169 55.803 -0.356 0.000 0.802 195 Q CB 1.935 30.378 28.738 -0.491 0.000 1.282 195 Q HN 1.296 nan 8.270 nan 0.000 0.431 196 G N 2.627 111.354 108.800 -0.122 0.000 2.378 196 G HA2 -0.193 3.767 3.960 0.000 0.000 0.198 196 G HA3 -0.193 3.767 3.960 0.000 0.000 0.198 196 G C -1.114 173.699 174.900 -0.145 0.000 1.223 196 G CA -0.332 44.734 45.100 -0.057 0.000 1.088 196 G HN 0.601 nan 8.290 nan 0.000 0.530 197 E N 0.018 120.150 120.200 -0.113 0.000 2.028 197 E HA 0.492 4.842 4.350 0.000 0.000 0.275 197 E C -0.014 176.377 176.600 -0.347 0.000 1.171 197 E CA -0.033 56.216 56.400 -0.251 0.000 1.186 197 E CB 0.553 30.220 29.700 -0.055 0.000 1.256 197 E HN 1.342 nan 8.360 nan 0.000 0.474 198 V N 3.286 122.883 119.914 -0.529 0.000 2.604 198 V HA 0.646 4.766 4.120 0.000 0.000 0.305 198 V C -1.183 174.522 176.094 -0.648 0.000 1.043 198 V CA -0.560 61.406 62.300 -0.557 0.000 0.888 198 V CB 0.730 32.208 31.823 -0.576 0.000 0.995 198 V HN 0.355 nan 8.190 nan 0.000 0.429 199 F N 2.511 122.388 119.950 -0.121 0.000 2.585 199 F HA 0.732 5.259 4.527 0.000 0.000 0.350 199 F C 0.607 176.429 175.800 0.036 0.000 1.074 199 F CA -0.807 57.177 58.000 -0.026 0.000 1.032 199 F CB 2.136 41.122 39.000 -0.022 0.000 1.330 199 F HN 0.378 nan 8.300 nan 0.000 0.495 200 T N 2.111 116.822 114.554 0.261 0.000 2.847 200 T HA 0.420 4.770 4.350 0.000 0.000 0.291 200 T C -0.710 174.013 174.700 0.038 0.000 0.998 200 T CA -0.719 61.451 62.100 0.117 0.000 0.967 200 T CB 0.373 69.290 68.868 0.082 0.000 0.954 200 T HN 0.283 nan 8.240 nan 0.000 0.441 201 K N 3.225 123.616 120.400 -0.014 0.000 2.480 201 K HA 0.556 4.876 4.320 0.000 0.000 0.258 201 K C -2.913 173.624 176.600 -0.105 0.000 0.990 201 K CA -2.443 53.814 56.287 -0.050 0.000 0.857 201 K CB 1.753 34.228 32.500 -0.043 0.000 1.384 201 K HN 0.208 nan 8.250 nan 0.000 0.446 202 P HA 0.002 nan 4.420 nan 0.000 0.268 202 P C -0.705 176.438 177.300 -0.262 0.000 1.205 202 P CA 0.002 63.006 63.100 -0.160 0.000 0.771 202 P CB 0.276 31.898 31.700 -0.129 0.000 0.858 203 Q N 2.102 121.662 119.800 -0.400 0.000 2.327 203 Q HA 0.222 4.562 4.340 0.000 0.000 0.254 203 Q C 0.247 175.827 176.000 -0.700 0.000 0.952 203 Q CA -0.426 54.900 55.803 -0.795 0.000 0.884 203 Q CB 0.563 28.576 28.738 -1.209 0.000 1.224 203 Q HN 0.366 nan 8.270 nan 0.000 0.422 204 L N 0.570 121.381 121.223 -0.686 0.000 2.341 204 L HA 0.084 4.424 4.340 0.000 0.000 0.214 204 L C 0.503 177.232 176.870 -0.235 0.000 1.115 204 L CA 0.007 54.657 54.840 -0.316 0.000 0.820 204 L CB -0.296 41.702 42.059 -0.101 0.000 0.944 204 L HN 0.726 nan 8.230 nan 0.000 0.452 205 W N 0.594 121.763 121.300 -0.218 0.000 2.253 205 W HA 0.566 5.226 4.660 0.000 0.000 0.348 205 W C -2.235 174.151 176.519 -0.221 0.000 1.229 205 W CA -2.461 54.712 57.345 -0.287 0.000 1.335 205 W CB -1.126 28.042 29.460 -0.486 0.000 1.165 205 W HN -0.335 nan 8.180 nan 0.000 0.631 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.102 63.100 0.003 0.000 0.800 206 P CB 0.000 31.686 31.700 -0.023 0.000 0.726